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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21onn_a
_database_code_depnum_ccdc_archive 'CCDC 2016678'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        TBA4NO2Tp
_chemical_formula_moiety         'C9 H9 B N7 O2, C16 H36 N'
_chemical_formula_sum            'C25 H45 B N8 O2'
_chemical_formula_weight         500.50
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9736(15)
_cell_length_b                   14.258(2)
_cell_length_c                   20.471(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.132(2)
_cell_angle_gamma                90
_cell_volume                     2903.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.892
_cell_measurement_theta_min      4.678
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       'chloroform/ether diffusion'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/ether diffusion'
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_min         1.995
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5154
_reflns_number_total             6427
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.036
_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)+(0.0495P)²+0.6896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, 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 and stretchable bonds:
 B101(H101)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C121(H121), C122(H122), C123(H123), C131(H131),
 C132(H132), C133(H133)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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
C111 C 0.93581(13) 0.69574(9) 0.62238(7) 0.0217(3) Uani 1 1 d . . . . .
H111 H 0.911526 0.706561 0.578308 0.026 Uiso 1 1 calc R U . . .
C112 C 0.84973(13) 0.68356(9) 0.67145(7) 0.0219(3) Uani 1 1 d . . . . .
C113 C 0.93134(14) 0.67018(9) 0.72894(7) 0.0231(3) Uani 1 1 d . . . . .
H113 H 0.900059 0.660619 0.770137 0.028 Uiso 1 1 calc R U . . .
C121 C 1.34423(13) 0.56705(10) 0.56990(6) 0.0207(3) Uani 1 1 d . . . . .
H121 H 1.427436 0.591077 0.585038 0.025 Uiso 1 1 calc R U . . .
C122 C 1.32302(13) 0.48853(10) 0.53162(6) 0.0223(3) Uani 1 1 d . . . . .
H122 H 1.387232 0.448756 0.515907 0.027 Uiso 1 1 calc R U . . .
C123 C 1.18313(13) 0.48188(9) 0.52160(6) 0.0206(3) Uani 1 1 d . . . . .
H123 H 1.138507 0.434907 0.497156 0.025 Uiso 1 1 calc R U . . .
C131 C 1.14297(14) 0.76497(10) 0.49771(7) 0.0252(3) Uani 1 1 d . . . . .
H131 H 1.141009 0.709147 0.474164 0.030 Uiso 1 1 calc R U . . .
C132 C 1.11661(15) 0.85249(11) 0.47208(7) 0.0298(3) Uani 1 1 d . . . . .
H132 H 1.093936 0.868425 0.428629 0.036 Uiso 1 1 calc R U . . .
C133 C 1.13158(14) 0.91186(10) 0.52595(7) 0.0275(3) Uani 1 1 d . . . . .
H133 H 1.119507 0.976497 0.523827 0.033 Uiso 1 1 calc R U . . .
C5 C 0.21501(12) 0.44781(9) 0.71427(6) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.232489 0.455227 0.668555 0.021 Uiso 1 1 calc R U . . .
H5B H 0.186339 0.508228 0.730009 0.021 Uiso 1 1 calc R U . . .
C6 C 0.34513(13) 0.42056(10) 0.75243(7) 0.0227(3) Uani 1 1 d . . . . .
H6A H 0.379963 0.363522 0.734145 0.027 Uiso 1 1 calc R U . . .
H6B H 0.327775 0.408233 0.797648 0.027 Uiso 1 1 calc R U . . .
C7 C 0.44936(13) 0.49835(10) 0.74992(7) 0.0255(3) Uani 1 1 d . . . . .
H7A H 0.473366 0.506182 0.705165 0.031 Uiso 1 1 calc R U . . .
H7B H 0.410884 0.556881 0.763859 0.031 Uiso 1 1 calc R U . . .
C8 C 0.57515(15) 0.47636(13) 0.79370(8) 0.0357(4) Uani 1 1 d . . . . .
H8A H 0.613588 0.418568 0.779887 0.054 Uiso 1 1 calc R U . . .
H8B H 0.552050 0.470506 0.838237 0.054 Uiso 1 1 calc R U . . .
H8C H 0.639202 0.526136 0.790606 0.054 Uiso 1 1 calc R U . . .
C1 C 0.06215(12) 0.36990(9) 0.78937(6) 0.0173(3) Uani 1 1 d . . . . .
H1A H 0.001562 0.317101 0.792343 0.021 Uiso 1 1 calc R U . . .
H1B H 0.142844 0.356075 0.817004 0.021 Uiso 1 1 calc R U . . .
C2 C -0.00396(13) 0.45598(9) 0.81640(6) 0.0198(3) Uani 1 1 d . . . . .
H2A H -0.089997 0.466633 0.792355 0.024 Uiso 1 1 calc R U . . .
H2B H 0.052201 0.510467 0.810619 0.024 Uiso 1 1 calc R U . . .
C3 C -0.02499(14) 0.44347(10) 0.88891(7) 0.0262(3) Uani 1 1 d . . . . .
H3A H -0.076273 0.386687 0.894872 0.031 Uiso 1 1 calc R U . . .
H3B H 0.061607 0.436525 0.913189 0.031 Uiso 1 1 calc R U . . .
C4 C -0.09873(15) 0.52633(11) 0.91581(7) 0.0302(3) Uani 1 1 d . . . . .
H4A H -0.186406 0.531296 0.893445 0.045 Uiso 1 1 calc R U . . .
H4B H -0.048996 0.582781 0.909221 0.045 Uiso 1 1 calc R U . . .
H4C H -0.107470 0.517395 0.961786 0.045 Uiso 1 1 calc R U . . .
C13 C -0.01735(12) 0.41418(9) 0.67446(6) 0.0175(3) Uani 1 1 d . . . . .
H13A H -0.040360 0.476499 0.689026 0.021 Uiso 1 1 calc R U . . .
H13B H 0.011605 0.419982 0.630409 0.021 Uiso 1 1 calc R U . . .
C14 C -0.14293(12) 0.35385(10) 0.67192(7) 0.0202(3) Uani 1 1 d . . . . .
H14A H -0.165726 0.339633 0.716113 0.024 Uiso 1 1 calc R U . . .
H14B H -0.126077 0.295145 0.650014 0.024 Uiso 1 1 calc R U . . .
C15 C -0.26037(13) 0.40481(10) 0.63521(7) 0.0251(3) Uani 1 1 d . . . . .
H15A H -0.282169 0.460499 0.659521 0.030 Uiso 1 1 calc R U . . .
H15B H -0.233628 0.424665 0.592732 0.030 Uiso 1 1 calc R U . . .
C16 C -0.38481(14) 0.34289(12) 0.62573(8) 0.0329(4) Uani 1 1 d . . . . .
H16A H -0.365254 0.289618 0.599360 0.049 Uiso 1 1 calc R U . . .
H16B H -0.457180 0.378162 0.604248 0.049 Uiso 1 1 calc R U . . .
H16C H -0.410382 0.321883 0.667622 0.049 Uiso 1 1 calc R U . . .
C9 C 0.14207(12) 0.28040(9) 0.69811(6) 0.0175(3) Uani 1 1 d . . . . .
H9A H 0.215785 0.259372 0.728043 0.021 Uiso 1 1 calc R U . . .
H9B H 0.067376 0.237816 0.702432 0.021 Uiso 1 1 calc R U . . .
C10 C 0.18539(14) 0.27361(9) 0.62869(7) 0.0215(3) Uani 1 1 d . . . . .
H10A H 0.255340 0.319421 0.622676 0.026 Uiso 1 1 calc R U . . .
H10B H 0.109564 0.288056 0.597993 0.026 Uiso 1 1 calc R U . . .
C11 C 0.23779(15) 0.17582(10) 0.61438(7) 0.0259(3) Uani 1 1 d . . . . .
H11A H 0.315484 0.162259 0.644145 0.031 Uiso 1 1 calc R U . . .
H11B H 0.168898 0.129842 0.621901 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27686(17) 0.16767(11) 0.54417(8) 0.0345(4) Uani 1 1 d . . . . .
H12A H 0.199149 0.178245 0.514631 0.052 Uiso 1 1 calc R U . . .
H12B H 0.311739 0.106042 0.537079 0.052 Uiso 1 1 calc R U . . .
H12C H 0.344340 0.213585 0.536484 0.052 Uiso 1 1 calc R U . . .
B101 B 1.19431(14) 0.69652(10) 0.61541(7) 0.0186(3) Uani 1 1 d . . . . .
H101 H 1.2781(12) 0.7154(3) 0.6508(5) 0.022 Uiso 1 1 calc R U . . .
N111 N 1.06038(11) 0.68905(7) 0.65014(5) 0.0185(2) Uani 1 1 d . . . . .
N112 N 1.05975(11) 0.67304(8) 0.71646(5) 0.0217(2) Uani 1 1 d . . . . .
N121 N 1.22284(10) 0.60335(8) 0.58175(5) 0.0176(2) Uani 1 1 d . . . . .
N122 N 1.12173(10) 0.55102(8) 0.55132(5) 0.0192(2) Uani 1 1 d . . . . .
N131 N 1.17213(11) 0.77345(7) 0.56261(5) 0.0193(2) Uani 1 1 d . . . . .
N132 N 1.16529(12) 0.86503(8) 0.58098(6) 0.0258(3) Uani 1 1 d . . . . .
N7 N 0.70682(12) 0.68403(8) 0.66395(7) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.10003(10) 0.37792(7) 0.71886(5) 0.0155(2) Uani 1 1 d . . . . .
O1 O 0.65140(11) 0.69311(9) 0.60853(6) 0.0454(3) Uani 1 1 d . . . . .
O2 O 0.64514(11) 0.67522(7) 0.71367(6) 0.0386(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C111 H111 0.9300 . ?
C111 C112 1.3786(19) . ?
C111 N111 1.3320(17) . ?
C112 C113 1.395(2) . ?
C112 N7 1.4226(17) . ?
C113 H113 0.9300 . ?
C113 N112 1.3245(17) . ?
C121 H121 0.9300 . ?
C121 C122 1.374(2) . ?
C121 N121 1.3546(16) . ?
C122 H122 0.9300 . ?
C122 C123 1.3987(19) . ?
C123 H123 0.9300 . ?
C123 N122 1.3307(17) . ?
C131 H131 0.9300 . ?
C131 C132 1.372(2) . ?
C131 N131 1.3448(18) . ?
C132 H132 0.9300 . ?
C132 C133 1.390(2) . ?
C133 H133 0.9300 . ?
C133 N132 1.3317(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5163(18) . ?
C5 N1 1.5272(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5235(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5164(18) . ?
C1 N1 1.5226(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.5246(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5172(17) . ?
C13 N1 1.5201(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5290(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.524(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5180(18) . ?
C9 N1 1.5216(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5247(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
B101 H101 1.099(15) . ?
B101 N111 1.5613(18) . ?
B101 N121 1.5325(18) . ?
B101 N131 1.5448(18) . ?
N111 N112 1.3771(15) . ?
N121 N122 1.3680(14) . ?
N131 N132 1.3619(16) . ?
N7 O1 1.2325(18) . ?
N7 O2 1.2331(16) . ?

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
C112 C111 H111 126.5 . . ?
N111 C111 H111 126.5 . . ?
N111 C111 C112 106.90(12) . . ?
C111 C112 C113 106.02(12) . . ?
C111 C112 N7 126.33(13) . . ?
C113 C112 N7 127.65(13) . . ?
C112 C113 H113 124.9 . . ?
N112 C113 C112 110.27(12) . . ?
N112 C113 H113 124.9 . . ?
C122 C121 H121 126.0 . . ?
N121 C121 H121 126.0 . . ?
N121 C121 C122 108.09(11) . . ?
C121 C122 H122 127.8 . . ?
C121 C122 C123 104.47(12) . . ?
C123 C122 H122 127.8 . . ?
C122 C123 H123 124.1 . . ?
N122 C123 C122 111.70(12) . . ?
N122 C123 H123 124.1 . . ?
C132 C131 H131 125.7 . . ?
N131 C131 H131 125.7 . . ?
N131 C131 C132 108.54(13) . . ?
C131 C132 H132 127.9 . . ?
C131 C132 C133 104.11(13) . . ?
C133 C132 H132 127.9 . . ?
C132 C133 H133 124.1 . . ?
N132 C133 C132 111.84(13) . . ?
N132 C133 H133 124.1 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C6 C5 N1 114.82(10) . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.91(11) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.47(12) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C2 C1 N1 115.42(10) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.77(11) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.52(12) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C14 C13 N1 115.21(10) . . ?
N1 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.41(11) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.04(12) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C10 C9 N1 114.98(10) . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.27(11) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.48(12) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N111 B101 H101 110.6 . . ?
N121 B101 H101 110.6 . . ?
N121 B101 N111 109.77(10) . . ?
N121 B101 N131 108.83(11) . . ?
N131 B101 H101 110.6 . . ?
N131 B101 N111 106.44(10) . . ?
C111 N111 B101 127.09(11) . . ?
C111 N111 N112 111.23(11) . . ?
N112 N111 B101 121.67(10) . . ?
C113 N112 N111 105.58(11) . . ?
C121 N121 B101 127.52(11) . . ?
C121 N121 N122 110.43(11) . . ?
N122 N121 B101 121.52(10) . . ?
C123 N122 N121 105.30(10) . . ?
C131 N131 B101 129.60(11) . . ?
C131 N131 N132 110.33(11) . . ?
N132 N131 B101 119.67(11) . . ?
C133 N132 N131 105.17(11) . . ?
O1 N7 C112 118.64(12) . . ?
O1 N7 O2 123.58(13) . . ?
O2 N7 C112 117.78(13) . . ?
C1 N1 C5 110.24(9) . . ?
C13 N1 C5 106.90(9) . . ?
C13 N1 C1 111.06(9) . . ?
C13 N1 C9 111.09(9) . . ?
C9 N1 C5 110.85(9) . . ?
C9 N1 C1 106.75(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C111 C112 C113 N112 -0.49(15) . . . . ?
C111 C112 N7 O1 2.5(2) . . . . ?
C111 C112 N7 O2 -177.55(13) . . . . ?
C111 N111 N112 C113 -0.10(14) . . . . ?
C112 C111 N111 B101 179.20(11) . . . . ?
C112 C111 N111 N112 -0.20(15) . . . . ?
C112 C113 N112 N111 0.36(14) . . . . ?
C113 C112 N7 O1 -176.99(14) . . . . ?
C113 C112 N7 O2 3.0(2) . . . . ?
C121 C122 C123 N122 0.04(15) . . . . ?
C121 N121 N122 C123 0.79(14) . . . . ?
C122 C121 N121 B101 -172.51(12) . . . . ?
C122 C121 N121 N122 -0.78(14) . . . . ?
C122 C123 N122 N121 -0.50(14) . . . . ?
C131 C132 C133 N132 0.26(17) . . . . ?
C131 N131 N132 C133 -0.07(15) . . . . ?
C132 C131 N131 B101 172.80(12) . . . . ?
C132 C131 N131 N132 0.23(16) . . . . ?
C132 C133 N132 N131 -0.12(16) . . . . ?
C5 C6 C7 C8 174.10(12) . . . . ?
C6 C5 N1 C1 62.65(13) . . . . ?
C6 C5 N1 C13 -176.53(11) . . . . ?
C6 C5 N1 C9 -55.33(14) . . . . ?
C1 C2 C3 C4 -176.50(12) . . . . ?
C2 C1 N1 C5 68.83(13) . . . . ?
C2 C1 N1 C13 -49.47(14) . . . . ?
C2 C1 N1 C9 -170.70(10) . . . . ?
C13 C14 C15 C16 174.41(12) . . . . ?
C14 C13 N1 C5 179.83(10) . . . . ?
C14 C13 N1 C1 -59.87(14) . . . . ?
C14 C13 N1 C9 58.78(13) . . . . ?
C9 C10 C11 C12 178.05(12) . . . . ?
C10 C9 N1 C5 -59.34(13) . . . . ?
C10 C9 N1 C1 -179.43(10) . . . . ?
C10 C9 N1 C13 59.35(13) . . . . ?
B101 N111 N112 C113 -179.54(11) . . . . ?
B101 N121 N122 C123 173.09(11) . . . . ?
B101 N131 N132 C133 -173.48(11) . . . . ?
N111 C111 C112 C113 0.41(15) . . . . ?
N111 C111 C112 N7 -179.15(12) . . . . ?
N111 B101 N121 C121 -151.26(12) . . . . ?
N111 B101 N121 N122 37.84(15) . . . . ?
N111 B101 N131 C131 -100.30(15) . . . . ?
N111 B101 N131 N132 71.68(14) . . . . ?
N121 C121 C122 C123 0.45(14) . . . . ?
N121 B101 N111 C111 -79.55(16) . . . . ?
N121 B101 N111 N112 99.79(13) . . . . ?
N121 B101 N131 C131 17.94(18) . . . . ?
N121 B101 N131 N132 -170.08(10) . . . . ?
N131 C131 C132 C133 -0.29(16) . . . . ?
N131 B101 N111 C111 38.07(17) . . . . ?
N131 B101 N111 N112 -142.59(11) . . . . ?
N131 B101 N121 C121 92.61(15) . . . . ?
N131 B101 N121 N122 -78.28(14) . . . . ?
N7 C112 C113 N112 179.06(12) . . . . ?
N1 C5 C6 C7 -174.87(11) . . . . ?
N1 C1 C2 C3 -174.55(10) . . . . ?
N1 C13 C14 C15 170.66(11) . . . . ?
N1 C9 C10 C11 174.76(10) . . . . ?

_olex2_submission_original_sample_id CM261
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Low melting point'
####################################################################### 
# 
# 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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2018043'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        3NH2Tp2Fe
_chemical_formula_moiety         'C18 H22 B2 Fe N14'
_chemical_formula_sum            'C18 H22 B2 Fe N14'
_chemical_formula_weight         511.96
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.439(3)
_cell_length_b                   10.374(3)
_cell_length_c                   13.566(4)
_cell_angle_alpha                85.264(4)
_cell_angle_beta                 80.233(4)
_cell_angle_gamma                63.663(4)
_cell_volume                     1173.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3979
_cell_measurement_temperature    298.15(2)
_cell_measurement_theta_max      24.736
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0368 after correction.
The Ratio of minimum to maximum transmission is 0.8590.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_preparation       'Benzene slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_min         1.523
_diffrn_ambient_temperature      298.15(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3597
_reflns_number_total             4347
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.257
_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)+(0.0279P)²+2.0302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
2. Others
 1*[Sof(H223)+Sof(N223)+Sof(H22A)+Sof(H22B)]+1*[Sof(H213)+Sof(N213)+Sof(H21A)+
 Sof(H21B)]+1*[Sof(H233)+Sof(N233)+Sof(H23A)+Sof(H23B)]=1 with esd of 0.001
 Sof(H123)=Sof(N113)=Sof(H11A)=Sof(H11B)=1-FVAR(1)
 Sof(H113)=Sof(N123)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(H223)=1-FVAR(2)
 Sof(N223)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(H213)=1-FVAR(3)
 Sof(N213)=Sof(H21A)=Sof(H21B)=FVAR(3)
 Sof(H233)=1-FVAR(4)
 Sof(N233)=Sof(H23A)=Sof(H23B)=FVAR(4)
3.a Rotating group:
 N123(H12A,H12B), N113(H11A,H11B), N223(H22A,H22B), N213(H21A,H21B)
3.b Ternary CH refined with riding coordinates and stretchable bonds:
 B201(H201), B101(H101)
3.c Aromatic/amide H refined with riding coordinates:
 C223(H223), C211(H211), C213(H213), C233(H233), C221(H221), C111(H111),
 C113(H113), C231(H231), C123(H123), C112(H112), C212(H212), C232(H232),
 C222(H222), C133(H133), C121(H121), C122(H122), C131(H131), C132(H132)
3.d Idealised tetrahedral OH refined as rotating group:
 N233(H23A), N233(H23B)
;
_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
Fe1 Fe 0.500000 0.500000 0.500000 0.0444(2) Uani 1 2 d S . P . .
Fe01 Fe 0.500000 1.000000 1.000000 0.0452(2) Uani 1 2 d S . P . .
N122 N 0.6486(4) 1.0559(4) 0.9018(3) 0.0507(9) Uani 1 1 d . . . . .
N221 N 0.8467(4) 0.3709(4) 0.5168(3) 0.0508(9) Uani 1 1 d . . . . .
N232 N 0.6309(5) 0.4750(4) 0.3576(3) 0.0533(9) Uani 1 1 d . . . . .
N222 N 0.7026(5) 0.4800(4) 0.5543(3) 0.0533(9) Uani 1 1 d . . . . .
N211 N 0.7510(5) 0.1983(4) 0.4715(3) 0.0514(9) Uani 1 1 d . . . . .
N212 N 0.5941(4) 0.2773(4) 0.5095(3) 0.0518(9) Uani 1 1 d . . . . .
N112 N 0.3705(5) 1.2109(4) 1.0334(3) 0.0528(9) Uani 1 1 d . . . . .
N231 N 0.7859(5) 0.3742(4) 0.3441(3) 0.0545(10) Uani 1 1 d . . . . .
N111 N 0.4512(5) 1.2873(4) 1.0499(3) 0.0569(10) Uani 1 1 d . . . . .
N132 N 0.6331(5) 0.9819(4) 1.1059(3) 0.0563(10) Uani 1 1 d . . . . .
N121 N 0.6979(5) 1.1502(4) 0.9312(3) 0.0592(10) Uani 1 1 d . . . . .
N131 N 0.6812(5) 1.0879(4) 1.1123(3) 0.0611(11) Uani 1 1 d . . . . .
C223 C 0.7327(7) 0.5390(6) 0.6266(4) 0.0629(13) Uani 1 1 d . . . . .
H223 H 0.655793 0.615993 0.665183 0.075 Uiso 0.533(11) 1 calc R U P A 5
C211 C 0.7884(7) 0.0584(5) 0.4808(4) 0.0634(13) Uani 1 1 d . . . . .
H211 H 0.888179 -0.016517 0.460503 0.076 Uiso 1 1 calc R U . . .
C213 C 0.5377(7) 0.1817(6) 0.5419(4) 0.0608(13) Uani 1 1 d . . . . .
H213 H 0.433103 0.205263 0.571582 0.073 Uiso 0.730(10) 1 calc R U P B 6
C233 C 0.6054(8) 0.5395(6) 0.2694(4) 0.0672(14) Uani 1 1 d . . . . .
H233 H 0.508674 0.613133 0.255958 0.081 Uiso 0.737(11) 1 calc R U P C 4
C221 C 0.9610(7) 0.3653(6) 0.5665(4) 0.0666(14) Uani 1 1 d . . . . .
H221 H 1.068543 0.300384 0.554954 0.080 Uiso 1 1 calc R U . . .
C111 C 0.3436(8) 1.4204(6) 1.0784(4) 0.0727(16) Uani 1 1 d . . . . .
H111 H 0.367571 1.493138 1.094640 0.087 Uiso 1 1 calc R U . . .
C113 C 0.2153(7) 1.2987(6) 1.0506(4) 0.0663(14) Uani 1 1 d . . . . .
H113 H 0.133568 1.274506 1.043952 0.080 Uiso 0.500(10) 1 calc R U P D 9
C231 C 0.8542(7) 0.3778(6) 0.2501(4) 0.0689(15) Uani 1 1 d . . . . .
H231 H 0.959402 0.319359 0.223485 0.083 Uiso 1 1 calc R U . . .
C123 C 0.7173(6) 1.0227(6) 0.8075(4) 0.0622(13) Uani 1 1 d . . . . .
H123 H 0.705307 0.959194 0.768810 0.075 Uiso 0.500(10) 1 calc R U P D 10
C112 C 0.1936(8) 1.4323(6) 1.0799(4) 0.0755(17) Uani 1 1 d . . . . .
H112 H 0.097201 1.512714 1.096966 0.091 Uiso 1 1 calc R U . . .
C212 C 0.6550(7) 0.0437(6) 0.5254(4) 0.0698(15) Uani 1 1 d . . . . .
H212 H 0.645682 -0.041427 0.541227 0.084 Uiso 1 1 calc R U . . .
C232 C 0.7432(8) 0.4817(7) 0.2001(4) 0.0809(18) Uani 1 1 d . . . . .
H232 H 0.756720 0.508536 0.133303 0.097 Uiso 1 1 calc R U . . .
C222 C 0.8926(8) 0.4714(7) 0.6372(4) 0.0774(17) Uani 1 1 d . . . . .
H222 H 0.942780 0.493023 0.682309 0.093 Uiso 1 1 calc R U . . .
C133 C 0.6895(7) 0.8866(7) 1.1774(4) 0.0765(16) Uani 1 1 d . . . . .
H133 H 0.674491 0.803635 1.189939 0.092 Uiso 1 1 calc R U . . .
C121 C 0.7947(7) 1.1736(7) 0.8538(5) 0.0803(17) Uani 1 1 d . . . . .
H121 H 0.843689 1.233872 0.854657 0.096 Uiso 1 1 calc R U . . .
B201 B 0.8560(7) 0.2766(6) 0.4323(4) 0.0533(13) Uani 1 1 d . . . . .
H201 H 0.983(5) 0.197(3) 0.4080(11) 0.064 Uiso 1 1 calc R U . . .
C122 C 0.8086(8) 1.0952(7) 0.7751(4) 0.0863(19) Uani 1 1 d . . . . .
H122 H 0.867562 1.091048 0.712089 0.104 Uiso 1 1 calc R U . . .
C131 C 0.7654(8) 1.0560(8) 1.1886(5) 0.091(2) Uani 1 1 d . . . . .
H131 H 0.810064 1.111176 1.209203 0.109 Uiso 1 1 calc R U . . .
B101 B 0.6356(8) 1.2123(7) 1.0373(4) 0.0616(15) Uani 1 1 d . . . . .
H101 H 0.683(2) 1.287(4) 1.0502(7) 0.074 Uiso 1 1 calc R U . . .
C132 C 0.7745(9) 0.9291(8) 1.2311(5) 0.104(2) Uani 1 1 d . . . . .
H132 H 0.826714 0.881063 1.284723 0.125 Uiso 1 1 calc R U . . .
N123 N 0.7028(13) 0.9199(10) 0.7580(6) 0.074(3) Uani 0.500(10) 1 d . . P D 7
H12A H 0.788146 0.839913 0.759348 0.089 Uiso 0.500(10) 1 d R U P D 7
H12B H 0.621186 0.906762 0.786809 0.089 Uiso 0.500(10) 1 d R U P D 7
N113 N 0.1022(12) 1.2490(12) 1.0291(8) 0.091(4) Uani 0.500(10) 1 d . . P D 8
H11A H 0.100886 1.182309 1.071171 0.109 Uiso 0.500(10) 1 d R U P D 8
H11B H 0.008453 1.320601 1.035292 0.109 Uiso 0.500(10) 1 d R U P D 8
N223 N 0.6174(14) 0.6705(10) 0.6730(7) 0.080(4) Uani 0.467(11) 1 d . . P A 1
H22A H 0.521237 0.683236 0.668834 0.096 Uiso 0.467(11) 1 d R U P A 1
H22B H 0.627164 0.666403 0.735817 0.096 Uiso 0.467(11) 1 d R U P A 1
N213 N 0.3814(19) 0.2298(18) 0.5797(11) 0.066(6) Uani 0.270(10) 1 d . . P B 2
H21A H 0.338440 0.291068 0.628794 0.080 Uiso 0.270(10) 1 d R U P B 2
H21B H 0.320970 0.199977 0.555724 0.080 Uiso 0.270(10) 1 d R U P B 2
N233 N 0.481(2) 0.6213(18) 0.2447(13) 0.077(6) Uani 0.263(11) 1 d . . P C 3
H23A H 0.497002 0.653052 0.188681 0.092 Uiso 0.263(11) 1 calc R U P . .
H23B H 0.416179 0.657908 0.294546 0.092 Uiso 0.263(11) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N232 2.078(4) . ?
Fe1 N232 2.078(4) 2_666 ?
Fe1 N222 2.085(4) 2_666 ?
Fe1 N222 2.085(4) . ?
Fe1 N212 2.076(4) 2_666 ?
Fe1 N212 2.076(4) . ?
Fe01 N122 2.009(4) 2_677 ?
Fe01 N122 2.009(4) . ?
Fe01 N112 2.022(4) 2_677 ?
Fe01 N112 2.022(4) . ?
Fe01 N132 2.009(4) 2_677 ?
Fe01 N132 2.009(4) . ?
N122 N121 1.365(5) . ?
N122 C123 1.331(6) . ?
N221 N222 1.372(5) . ?
N221 C221 1.345(6) . ?
N221 B201 1.533(7) . ?
N232 N231 1.360(5) . ?
N232 C233 1.326(6) . ?
N222 C223 1.327(6) . ?
N211 N212 1.366(5) . ?
N211 C211 1.333(6) . ?
N211 B201 1.546(7) . ?
N212 C213 1.333(6) . ?
N112 N111 1.371(5) . ?
N112 C113 1.329(6) . ?
N231 C231 1.334(6) . ?
N231 B201 1.539(7) . ?
N111 C111 1.341(6) . ?
N111 B101 1.544(8) . ?
N132 N131 1.376(5) . ?
N132 C133 1.324(6) . ?
N121 C121 1.351(6) . ?
N121 B101 1.537(7) . ?
N131 C131 1.342(7) . ?
N131 B101 1.526(7) . ?
C223 H223 0.9300 . ?
C223 C222 1.382(8) . ?
C223 N223 1.427(11) . ?
C211 H211 0.9300 . ?
C211 C212 1.368(7) . ?
C213 H213 0.9300 . ?
C213 C212 1.374(7) . ?
C213 N213 1.350(16) . ?
C233 H233 0.9300 . ?
C233 C232 1.386(8) . ?
C233 N233 1.187(17) . ?
C221 H221 0.9300 . ?
C221 C222 1.371(8) . ?
C111 H111 0.9300 . ?
C111 C112 1.362(8) . ?
C113 H113 0.9300 . ?
C113 C112 1.390(8) . ?
C113 N113 1.452(12) . ?
C231 H231 0.9300 . ?
C231 C232 1.355(8) . ?
C123 H123 0.9300 . ?
C123 C122 1.377(8) . ?
C123 N123 1.373(10) . ?
C112 H112 0.9300 . ?
C212 H212 0.9300 . ?
C232 H232 0.9300 . ?
C222 H222 0.9300 . ?
C133 H133 0.9300 . ?
C133 C132 1.390(8) . ?
C121 H121 0.9300 . ?
C121 C122 1.349(8) . ?
B201 H201 1.12(5) . ?
C122 H122 0.9300 . ?
C131 H131 0.9300 . ?
C131 C132 1.364(9) . ?
B101 H101 1.10(5) . ?
C132 H132 0.9300 . ?
N123 H12A 0.8641 . ?
N123 H12B 0.8641 . ?
N113 H11A 0.8623 . ?
N113 H11B 0.8621 . ?
N223 H22A 0.8684 . ?
N223 H22B 0.8678 . ?
N213 H21A 0.8729 . ?
N213 H21B 0.8735 . ?
N233 H23A 0.8200 . ?
N233 H23A 0.8200 . ?
N233 H23B 0.8200 . ?

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
N232 Fe1 N232 180.0 . 2_666 ?
N232 Fe1 N222 87.30(15) . . ?
N232 Fe1 N222 92.70(15) 2_666 . ?
N232 Fe1 N222 87.30(15) 2_666 2_666 ?
N232 Fe1 N222 92.70(15) . 2_666 ?
N222 Fe1 N222 180.0 2_666 . ?
N212 Fe1 N232 92.40(15) . 2_666 ?
N212 Fe1 N232 87.60(14) . . ?
N212 Fe1 N232 92.40(15) 2_666 . ?
N212 Fe1 N232 87.60(15) 2_666 2_666 ?
N212 Fe1 N222 86.81(15) 2_666 2_666 ?
N212 Fe1 N222 93.19(15) . 2_666 ?
N212 Fe1 N222 86.81(15) . . ?
N212 Fe1 N222 93.19(15) 2_666 . ?
N212 Fe1 N212 180.0(2) 2_666 . ?
N122 Fe01 N122 180.0 2_677 . ?
N122 Fe01 N112 92.31(15) . 2_677 ?
N122 Fe01 N112 87.69(15) 2_677 2_677 ?
N122 Fe01 N112 87.69(15) . . ?
N122 Fe01 N112 92.31(15) 2_677 . ?
N112 Fe01 N112 180.0 . 2_677 ?
N132 Fe01 N122 88.68(15) 2_677 2_677 ?
N132 Fe01 N122 91.32(15) 2_677 . ?
N132 Fe01 N122 91.32(15) . 2_677 ?
N132 Fe01 N122 88.68(15) . . ?
N132 Fe01 N112 88.92(16) 2_677 2_677 ?
N132 Fe01 N112 91.08(16) . 2_677 ?
N132 Fe01 N112 91.08(16) 2_677 . ?
N132 Fe01 N112 88.92(16) . . ?
N132 Fe01 N132 180.00(12) 2_677 . ?
N121 N122 Fe01 118.8(3) . . ?
C123 N122 Fe01 135.0(4) . . ?
C123 N122 N121 106.2(4) . . ?
N222 N221 B201 120.0(4) . . ?
C221 N221 N222 109.4(4) . . ?
C221 N221 B201 130.5(4) . . ?
N231 N232 Fe1 118.4(3) . . ?
C233 N232 Fe1 136.0(4) . . ?
C233 N232 N231 105.6(4) . . ?
N221 N222 Fe1 117.4(3) . . ?
C223 N222 Fe1 136.4(4) . . ?
C223 N222 N221 105.8(4) . . ?
N212 N211 B201 119.2(4) . . ?
C211 N211 N212 109.9(4) . . ?
C211 N211 B201 130.8(4) . . ?
N211 N212 Fe1 118.4(3) . . ?
C213 N212 Fe1 136.0(4) . . ?
C213 N212 N211 105.6(4) . . ?
N111 N112 Fe01 117.9(3) . . ?
C113 N112 Fe01 134.6(4) . . ?
C113 N112 N111 107.3(4) . . ?
N232 N231 B201 119.6(3) . . ?
C231 N231 N232 110.5(4) . . ?
C231 N231 B201 130.0(5) . . ?
N112 N111 B101 119.4(4) . . ?
C111 N111 N112 108.4(5) . . ?
C111 N111 B101 132.2(5) . . ?
N131 N132 Fe01 118.5(3) . . ?
C133 N132 Fe01 134.3(4) . . ?
C133 N132 N131 107.2(4) . . ?
N122 N121 B101 119.1(4) . . ?
C121 N121 N122 108.7(4) . . ?
C121 N121 B101 132.2(5) . . ?
N132 N131 B101 119.0(4) . . ?
C131 N131 N132 108.6(4) . . ?
C131 N131 B101 132.3(5) . . ?
N222 C223 H223 124.3 . . ?
N222 C223 C222 111.4(5) . . ?
N222 C223 N223 122.3(6) . . ?
C222 C223 H223 124.3 . . ?
C222 C223 N223 125.4(7) . . ?
N211 C211 H211 125.8 . . ?
N211 C211 C212 108.4(5) . . ?
C212 C211 H211 125.8 . . ?
N212 C213 H213 124.5 . . ?
N212 C213 C212 110.9(5) . . ?
N212 C213 N213 118.8(8) . . ?
C212 C213 H213 124.5 . . ?
N213 C213 C212 130.2(8) . . ?
N232 C233 H233 124.8 . . ?
N232 C233 C232 110.4(5) . . ?
C232 C233 H233 124.8 . . ?
N233 C233 N232 127.6(11) . . ?
N233 C233 C232 121.2(10) . . ?
N221 C221 H221 125.7 . . ?
N221 C221 C222 108.6(5) . . ?
C222 C221 H221 125.7 . . ?
N111 C111 H111 125.4 . . ?
N111 C111 C112 109.3(5) . . ?
C112 C111 H111 125.4 . . ?
N112 C113 H113 125.2 . . ?
N112 C113 C112 109.6(5) . . ?
N112 C113 N113 118.8(6) . . ?
C112 C113 H113 125.2 . . ?
C112 C113 N113 131.4(7) . . ?
N231 C231 H231 126.0 . . ?
N231 C231 C232 108.0(5) . . ?
C232 C231 H231 126.0 . . ?
N122 C123 H123 124.7 . . ?
N122 C123 C122 110.6(5) . . ?
N122 C123 N123 121.0(6) . . ?
C122 C123 H123 124.7 . . ?
N123 C123 C122 128.2(6) . . ?
C111 C112 C113 105.4(5) . . ?
C111 C112 H112 127.3 . . ?
C113 C112 H112 127.3 . . ?
C211 C212 C213 105.2(5) . . ?
C211 C212 H212 127.4 . . ?
C213 C212 H212 127.4 . . ?
C233 C232 H232 127.2 . . ?
C231 C232 C233 105.5(5) . . ?
C231 C232 H232 127.2 . . ?
C223 C222 H222 127.6 . . ?
C221 C222 C223 104.8(5) . . ?
C221 C222 H222 127.6 . . ?
N132 C133 H133 125.1 . . ?
N132 C133 C132 109.8(5) . . ?
C132 C133 H133 125.1 . . ?
N121 C121 H121 125.6 . . ?
C122 C121 N121 108.9(5) . . ?
C122 C121 H121 125.6 . . ?
N221 B201 N211 108.0(4) . . ?
N221 B201 N231 108.8(4) . . ?
N221 B201 H201 110.6 . . ?
N211 B201 H201 110.6 . . ?
N231 B201 N211 108.2(4) . . ?
N231 B201 H201 110.6 . . ?
C123 C122 H122 127.2 . . ?
C121 C122 C123 105.6(5) . . ?
C121 C122 H122 127.2 . . ?
N131 C131 H131 125.6 . . ?
N131 C131 C132 108.7(5) . . ?
C132 C131 H131 125.6 . . ?
N111 B101 H101 111.2 . . ?
N121 B101 N111 107.9(4) . . ?
N121 B101 H101 111.2 . . ?
N131 B101 N111 106.6(4) . . ?
N131 B101 N121 108.5(4) . . ?
N131 B101 H101 111.2 . . ?
C133 C132 H132 127.1 . . ?
C131 C132 C133 105.7(5) . . ?
C131 C132 H132 127.1 . . ?
C123 N123 H12A 108.9 . . ?
C123 N123 H12B 110.3 . . ?
H12A N123 H12B 108.9 . . ?
C113 N113 H11A 109.8 . . ?
C113 N113 H11B 108.4 . . ?
H11A N113 H11B 109.1 . . ?
C223 N223 H22A 110.4 . . ?
C223 N223 H22B 108.9 . . ?
H22A N223 H22B 108.4 . . ?
C213 N213 H21A 120.8 . . ?
C213 N213 H21B 120.7 . . ?
H21A N213 H21B 118.4 . . ?
C233 N233 H23A 109.5 . . ?
C233 N233 H23B 109.5 . . ?
H23A N233 C233 109.5 . . ?
H23A N233 H23A 0.0 . . ?
H23A N233 H23B 132.5 . . ?
H23A N233 H23B 132.5 . . ?

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 N232 N231 C231 -176.7(3) . . . . ?
Fe1 N232 N231 B201 3.6(5) . . . . ?
Fe1 N232 C233 C232 175.9(4) . . . . ?
Fe1 N232 C233 N233 -13.7(15) . . . . ?
Fe1 N222 C223 C222 172.6(4) . . . . ?
Fe1 N222 C223 N223 -17.6(9) . . . . ?
Fe1 N212 C213 C212 177.0(3) . . . . ?
Fe1 N212 C213 N213 -0.1(10) . . . . ?
Fe01 N122 N121 C121 -179.3(4) . . . . ?
Fe01 N122 N121 B101 -1.2(5) . . . . ?
Fe01 N122 C123 C122 179.1(4) . . . . ?
Fe01 N122 C123 N123 -5.7(9) . . . . ?
Fe01 N112 N111 C111 -175.2(3) . . . . ?
Fe01 N112 N111 B101 3.0(5) . . . . ?
Fe01 N112 C113 C112 174.2(3) . . . . ?
Fe01 N112 C113 N113 -10.8(8) . . . . ?
Fe01 N132 N131 C131 178.8(4) . . . . ?
Fe01 N132 N131 B101 -1.7(6) . . . . ?
Fe01 N132 C133 C132 -179.2(5) . . . . ?
N122 N121 C121 C122 -0.2(7) . . . . ?
N122 N121 B101 N111 -56.9(5) . . . . ?
N122 N121 B101 N131 58.3(6) . . . . ?
N122 C123 C122 C121 0.6(7) . . . . ?
N221 N222 C223 C222 0.1(5) . . . . ?
N221 N222 C223 N223 169.9(6) . . . . ?
N221 C221 C222 C223 0.2(6) . . . . ?
N232 N231 C231 C232 -0.3(6) . . . . ?
N232 N231 B201 N221 -60.6(5) . . . . ?
N232 N231 B201 N211 56.5(5) . . . . ?
N232 C233 C232 C231 0.4(6) . . . . ?
N232 C233 N233 H23A 174.1 . . . . ?
N222 N221 C221 C222 -0.1(5) . . . . ?
N222 N221 B201 N211 -61.8(5) . . . . ?
N222 N221 B201 N231 55.4(5) . . . . ?
N222 C223 C222 C221 -0.2(6) . . . . ?
N211 N212 C213 C212 0.0(5) . . . . ?
N211 N212 C213 N213 -177.0(8) . . . . ?
N211 C211 C212 C213 -0.1(6) . . . . ?
N212 N211 C211 C212 0.1(5) . . . . ?
N212 N211 B201 N221 55.4(5) . . . . ?
N212 N211 B201 N231 -62.2(5) . . . . ?
N212 C213 C212 C211 0.0(6) . . . . ?
N112 N111 C111 C112 -0.5(5) . . . . ?
N112 N111 B101 N121 55.7(5) . . . . ?
N112 N111 B101 N131 -60.7(5) . . . . ?
N112 C113 C112 C111 0.6(6) . . . . ?
N231 N232 C233 C232 -0.6(6) . . . . ?
N231 N232 C233 N233 169.8(13) . . . . ?
N231 C231 C232 C233 0.0(6) . . . . ?
N111 N112 C113 C112 -0.9(5) . . . . ?
N111 N112 C113 N113 174.1(6) . . . . ?
N111 C111 C112 C113 0.0(6) . . . . ?
N132 N131 C131 C132 0.9(8) . . . . ?
N132 N131 B101 N111 59.7(6) . . . . ?
N132 N131 B101 N121 -56.3(6) . . . . ?
N132 C133 C132 C131 0.5(9) . . . . ?
N121 N122 C123 C122 -0.7(6) . . . . ?
N121 N122 C123 N123 174.4(6) . . . . ?
N121 C121 C122 C123 -0.3(7) . . . . ?
N131 N132 C133 C132 0.0(7) . . . . ?
N131 C131 C132 C133 -0.8(9) . . . . ?
C211 N211 N212 Fe1 -177.7(3) . . . . ?
C211 N211 N212 C213 -0.1(5) . . . . ?
C211 N211 B201 N221 -120.3(5) . . . . ?
C211 N211 B201 N231 122.1(5) . . . . ?
C233 N232 N231 C231 0.6(5) . . . . ?
C233 N232 N231 B201 -179.2(4) . . . . ?
C221 N221 N222 Fe1 -174.2(3) . . . . ?
C221 N221 N222 C223 0.0(5) . . . . ?
C221 N221 B201 N211 116.7(5) . . . . ?
C221 N221 B201 N231 -126.1(5) . . . . ?
C111 N111 B101 N121 -126.6(5) . . . . ?
C111 N111 B101 N131 117.0(5) . . . . ?
C113 N112 N111 C111 0.9(5) . . . . ?
C113 N112 N111 B101 179.1(4) . . . . ?
C231 N231 B201 N221 119.7(5) . . . . ?
C231 N231 B201 N211 -123.2(5) . . . . ?
C123 N122 N121 C121 0.6(5) . . . . ?
C123 N122 N121 B101 178.7(4) . . . . ?
C232 C233 N233 H23A -16.5 . . . . ?
C133 N132 N131 C131 -0.5(6) . . . . ?
C133 N132 N131 B101 179.0(5) . . . . ?
C121 N121 B101 N111 120.6(6) . . . . ?
C121 N121 B101 N131 -124.2(6) . . . . ?
B201 N221 N222 Fe1 4.6(5) . . . . ?
B201 N221 N222 C223 178.8(4) . . . . ?
B201 N221 C221 C222 -178.8(5) . . . . ?
B201 N211 N212 Fe1 5.7(5) . . . . ?
B201 N211 N212 C213 -176.6(4) . . . . ?
B201 N211 C211 C212 176.1(5) . . . . ?
B201 N231 C231 C232 179.4(5) . . . . ?
C131 N131 B101 N111 -121.0(6) . . . . ?
C131 N131 B101 N121 123.0(7) . . . . ?
B101 N111 C111 C112 -178.4(5) . . . . ?
B101 N121 C121 C122 -177.9(6) . . . . ?
B101 N131 C131 C132 -178.5(6) . . . . ?
N123 C123 C122 C121 -174.1(7) . . . . ?
N113 C113 C112 C111 -173.6(7) . . . . ?
N223 C223 C222 C221 -169.6(6) . . . . ?
N213 C213 C212 C211 176.7(10) . . . . ?
N233 C233 C232 C231 -170.7(12) . . . . ?

_olex2_submission_original_sample_id CM285
_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_cm391_b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2019476'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT329_cm391_b_0m_a        
;
PROBLEM: Carbon Atom Hybridisation Unclear for ..........         C1 Check
RESPONSE: C1 is part of the two-fold disordered of solvent acetonitrile molecule.
;
_vrf_PLAT906_cm391_b_0m_a        
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.893 Check
RESPONSE: checked for twinning but unable to find twin law. 
;
# Added during the CSD deposition process: Monday 27 July 2020 06:12 PM
# end Validation Reply Form

_audit_creation_date             2020-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
chossack@gwmail.gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        5NO2TpFeTp
_chemical_formula_moiety         '2(C9 H9.5 B Fe0.5 N6.5 O), C H1.5 N0.5'
_chemical_formula_sum            'C19 H20.50 B2 Fe N13.50 O2'
_chemical_formula_weight         547.46
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9020(13)
_cell_length_b                   18.1587(17)
_cell_length_c                   17.5671(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.715(3)
_cell_angle_gamma                90
_cell_volume                     5026.8(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    298.15(2)
_cell_measurement_theta_max      32.398
_cell_measurement_theta_min      2.169
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/5 (Bruker,2016) was used for absorption correction. 

wR2(int) was 0.1188 before and 0.0658 after correction.

The Ratio of minimum to maximum transmission is 0.8970.

The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_preparation       'Acetonitrile slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile slow evaporation'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1675
_diffrn_reflns_av_unetI/netI     0.1659
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      298.15(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3293
_reflns_number_total             9530
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9530
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.023
_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)+(0.0138P)²+28.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.2026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-N1
 1.06839 with sigma of 0.0001
 C1-C1_$1
 1.54276 with sigma of 0.0001
 C1_$1-N1
 2.61108 with sigma of 0.0001
3. Rigid body (RIGU) restrains
 C1, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 1*[1(DFIX)]+1*[1(DFIX)]-1*[1(DFIX)]=0 with esd of 0.00001
 1*[Sof(H231)+Sof(N233)+Sof(O232)+Sof(O231)]=0.5 with esd of 0.00001
 1*[Sof(H131)+Sof(N133)+Sof(O132)+Sof(O131)]=0.5 with esd of 0.00001
 Sof(H231)=1-FVAR(1)
 Sof(N233)=Sof(O232)=Sof(O231)=FVAR(1)
 Sof(H131)=1-FVAR(2)
 Sof(N133)=Sof(O132)=Sof(O131)=FVAR(2)
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) N1(0.5)
5.a Ternary CH refined with riding coordinates and stretchable bonds:
 B101(H101), B201(H201)
5.b Aromatic/amide H refined with riding coordinates:
 C211(H211), C123(H123), C223(H223), C131(H131), C133(H133), C212(H212),
 C132(H132), C111(H111), C213(H213), C121(H121), C221(H221), C113(H113),
 C231(H231), C233(H233), C122(H122), C222(H222), C112(H112), C232(H232)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.250000 0.250000 0.500000 0.0445(2) Uani 1 2 d S . P . .
Fe02 Fe 0.250000 0.250000 0.000000 0.0539(3) Uani 1 2 d S . P . .
N112 N 0.2068(2) 0.3450(2) 0.4563(2) 0.0498(10) Uani 1 1 d . . . . .
N122 N 0.3445(2) 0.3034(2) 0.5601(2) 0.0499(10) Uani 1 1 d . . . . .
N111 N 0.2046(2) 0.4046(2) 0.5031(2) 0.0526(10) Uani 1 1 d . . . . .
N121 N 0.3272(2) 0.3672(2) 0.5966(2) 0.0526(10) Uani 1 1 d . . . . .
N132 N 0.1836(2) 0.2660(2) 0.5862(2) 0.0481(10) Uani 1 1 d . . . . .
N212 N 0.1500(3) 0.3143(2) 0.0048(2) 0.0548(10) Uani 1 1 d . . . . .
N131 N 0.1802(2) 0.3344(2) 0.6181(2) 0.0502(10) Uani 1 1 d . . . . .
N232 N 0.3169(3) 0.3168(2) 0.0723(3) 0.0579(11) Uani 1 1 d . . . . .
N222 N 0.2185(2) 0.1956(2) 0.0900(3) 0.0579(11) Uani 1 1 d . . . . .
N211 N 0.1338(3) 0.3402(2) 0.0744(3) 0.0581(11) Uani 1 1 d . . . . .
N221 N 0.1965(3) 0.2345(2) 0.1511(2) 0.0572(11) Uani 1 1 d . . . . .
N231 N 0.2835(3) 0.3446(2) 0.1341(3) 0.0586(11) Uani 1 1 d . . . . .
C211 C 0.0628(3) 0.3819(3) 0.0648(4) 0.0673(16) Uani 1 1 d . . . . .
H211 H 0.038932 0.405685 0.103670 0.081 Uiso 1 1 calc R U . . .
C123 C 0.4272(3) 0.2915(3) 0.5760(3) 0.0597(14) Uani 1 1 d . . . . .
H123 H 0.455956 0.251723 0.558349 0.072 Uiso 1 1 calc R U . . .
C223 C 0.2179(3) 0.1253(3) 0.1101(4) 0.0655(15) Uani 1 1 d . . . . .
H223 H 0.230086 0.086287 0.078962 0.079 Uiso 1 1 calc R U . . .
C131 C 0.1288(3) 0.3298(3) 0.6730(3) 0.0565(13) Uani 1 1 d . . . . .
H131 H 0.115563 0.368737 0.703581 0.068 Uiso 0.500(0) 1 calc R U P A 4
C133 C 0.1345(3) 0.2215(3) 0.6220(3) 0.0560(13) Uani 1 1 d . . . . .
H133 H 0.125551 0.171785 0.611165 0.067 Uiso 1 1 calc R U . . .
C212 C 0.0321(3) 0.3833(3) -0.0117(4) 0.0670(15) Uani 1 1 d . . . . .
H212 H -0.015978 0.407724 -0.035109 0.080 Uiso 1 1 calc R U . . .
C132 C 0.0992(3) 0.2600(3) 0.6771(3) 0.0651(15) Uani 1 1 d . . . . .
H132 H 0.062887 0.242081 0.710133 0.078 Uiso 1 1 calc R U . . .
C111 C 0.1720(3) 0.4626(3) 0.4619(4) 0.0687(17) Uani 1 1 d . . . . .
H111 H 0.163417 0.509348 0.481062 0.082 Uiso 1 1 calc R U . . .
C213 C 0.0879(3) 0.3405(3) -0.0468(3) 0.0615(14) Uani 1 1 d . . . . .
H213 H 0.082825 0.331210 -0.099288 0.074 Uiso 1 1 calc R U . . .
C121 C 0.4000(4) 0.3945(3) 0.6358(3) 0.0684(16) Uani 1 1 d . . . . .
H121 H 0.405074 0.436987 0.665537 0.082 Uiso 1 1 calc R U . . .
C221 C 0.1841(3) 0.1875(3) 0.2079(3) 0.0667(15) Uani 1 1 d . . . . .
H221 H 0.169431 0.200473 0.255655 0.080 Uiso 1 1 calc R U . . .
C113 C 0.1754(3) 0.3673(3) 0.3858(3) 0.0643(15) Uani 1 1 d . . . . .
H113 H 0.168992 0.337685 0.342203 0.077 Uiso 1 1 calc R U . . .
C231 C 0.3458(4) 0.3848(3) 0.1741(4) 0.0697(16) Uani 1 1 d . . . . .
H231 H 0.339946 0.409524 0.219497 0.084 Uiso 0.500(0) 1 calc R U P B 2
C233 C 0.3969(3) 0.3426(3) 0.0777(4) 0.0690(16) Uani 1 1 d . . . . .
H233 H 0.434029 0.332698 0.042333 0.083 Uiso 1 1 calc R U . . .
C122 C 0.4648(4) 0.3479(3) 0.6235(4) 0.0740(17) Uani 1 1 d . . . . .
H122 H 0.521984 0.352697 0.642668 0.089 Uiso 1 1 calc R U . . .
C222 C 0.1969(3) 0.1177(3) 0.1832(4) 0.0713(16) Uani 1 1 d . . . . .
H222 H 0.192418 0.074099 0.210166 0.086 Uiso 1 1 calc R U . . .
C112 C 0.1537(4) 0.4410(3) 0.3871(4) 0.0771(18) Uani 1 1 d . . . . .
H112 H 0.131224 0.469877 0.345574 0.093 Uiso 1 1 calc R U . . .
B101 B 0.2362(4) 0.3957(3) 0.5889(4) 0.0553(15) Uani 1 1 d . . . . .
H101 H 0.2318(4) 0.447(2) 0.6198(15) 0.066 Uiso 1 1 calc R U . . .
C232 C 0.4165(4) 0.3852(4) 0.1415(4) 0.0805(19) Uani 1 1 d . . . . .
H232 H 0.467454 0.408907 0.158299 0.097 Uiso 1 1 calc R U . . .
B201 B 0.1932(4) 0.3183(4) 0.1463(4) 0.0613(16) Uani 1 1 d . . . . .
H201 H 0.1747(10) 0.3408(12) 0.194(2) 0.074 Uiso 1 1 calc R U . . .
N133 N 0.0983(6) 0.3938(6) 0.7109(6) 0.069(3) Uani 0.500(0) 1 d . . P A 3
O132 O 0.1092(6) 0.4541(5) 0.6891(6) 0.105(3) Uani 0.500(0) 1 d . . P A 3
N233 N 0.3342(8) 0.4223(6) 0.2320(8) 0.085(3) Uani 0.500(0) 1 d . . P B 1
O232 O 0.2622(8) 0.4379(6) 0.2484(7) 0.131(4) Uani 0.500(0) 1 d . . P B 1
O131 O 0.0619(7) 0.3792(6) 0.7669(6) 0.130(4) Uani 0.500(0) 1 d . . P A 3
O231 O 0.4000(8) 0.4512(6) 0.2706(7) 0.129(4) Uani 0.500(0) 1 d . . P B 1
C1 C 0.53890(10) 0.4868(2) 0.02762(13) 0.152(5) Uani 1 1 d D . . . .
H1A H 0.586778 0.517495 0.021868 0.228 Uiso 0.5 1 calc R U P C 6
H1B H 0.551667 0.436737 0.015776 0.228 Uiso 0.5 1 calc R U P C 6
H1C H 0.526662 0.489656 0.079583 0.228 Uiso 0.5 1 calc R U P C 6
N1 N 0.59156(19) 0.4682(4) 0.0672(2) 0.238(11) Uani 0.5 1 d D . P D 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N112 1.974(4) . ?
Fe01 N112 1.974(4) 7_556 ?
Fe01 N122 1.972(4) 7_556 ?
Fe01 N122 1.972(4) . ?
Fe01 N132 1.980(4) . ?
Fe01 N132 1.980(4) 7_556 ?
Fe02 N212 1.984(4) . ?
Fe02 N212 1.984(4) 7 ?
Fe02 N232 1.964(4) . ?
Fe02 N232 1.964(4) 7 ?
Fe02 N222 1.985(4) . ?
Fe02 N222 1.985(4) 7 ?
N112 N111 1.361(5) . ?
N112 C113 1.336(6) . ?
N122 N121 1.371(5) . ?
N122 C123 1.324(6) . ?
N111 C111 1.341(6) . ?
N111 B101 1.532(7) . ?
N121 C121 1.359(6) . ?
N121 B101 1.527(7) . ?
N132 N131 1.367(5) . ?
N132 C133 1.338(6) . ?
N212 N211 1.365(5) . ?
N212 C213 1.335(6) . ?
N131 C131 1.347(6) . ?
N131 B101 1.556(7) . ?
N232 N231 1.368(6) . ?
N232 C233 1.347(6) . ?
N222 N221 1.369(5) . ?
N222 C223 1.325(7) . ?
N211 C211 1.352(6) . ?
N211 B201 1.526(8) . ?
N221 C221 1.347(6) . ?
N221 B201 1.524(7) . ?
N231 C231 1.350(7) . ?
N231 B201 1.556(7) . ?
C211 H211 0.9300 . ?
C211 C212 1.367(8) . ?
C123 H123 0.9300 . ?
C123 C122 1.403(7) . ?
C223 H223 0.9300 . ?
C223 C222 1.378(7) . ?
C131 H131 0.9300 . ?
C131 C132 1.357(7) . ?
C131 N133 1.455(10) . ?
C133 H133 0.9300 . ?
C133 C132 1.373(7) . ?
C212 H212 0.9300 . ?
C212 C213 1.386(7) . ?
C132 H132 0.9300 . ?
C111 H111 0.9300 . ?
C111 C112 1.366(8) . ?
C213 H213 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.373(8) . ?
C221 H221 0.9300 . ?
C221 C222 1.365(8) . ?
C113 H113 0.9300 . ?
C113 C112 1.382(7) . ?
C231 H231 0.9300 . ?
C231 C232 1.328(8) . ?
C231 N233 1.258(13) . ?
C233 H233 0.9300 . ?
C233 C232 1.363(8) . ?
C122 H122 0.9300 . ?
C222 H222 0.9300 . ?
C112 H112 0.9300 . ?
B101 H101 1.08(5) . ?
C232 H232 0.9300 . ?
B201 H201 1.02(5) . ?
N133 O132 1.182(12) . ?
N133 O131 1.235(11) . ?
N233 O232 1.250(14) . ?
N233 O231 1.281(14) . ?
C1 C1 1.543(2) 5_665 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 N1 1.068(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N112 Fe01 N112 180.0 . 7_556 ?
N112 Fe01 N132 88.58(15) 7_556 7_556 ?
N112 Fe01 N132 91.42(15) . 7_556 ?
N112 Fe01 N132 88.58(15) . . ?
N112 Fe01 N132 91.42(15) 7_556 . ?
N122 Fe01 N112 91.21(16) . 7_556 ?
N122 Fe01 N112 91.21(16) 7_556 . ?
N122 Fe01 N112 88.79(16) . . ?
N122 Fe01 N112 88.79(16) 7_556 7_556 ?
N122 Fe01 N122 180.0 7_556 . ?
N122 Fe01 N132 91.97(15) 7_556 . ?
N122 Fe01 N132 91.97(15) . 7_556 ?
N122 Fe01 N132 88.04(15) 7_556 7_556 ?
N122 Fe01 N132 88.03(15) . . ?
N132 Fe01 N132 180.00(16) 7_556 . ?
N212 Fe02 N212 180.00(19) 7 . ?
N212 Fe02 N222 91.75(17) . 7 ?
N212 Fe02 N222 88.25(17) 7 7 ?
N212 Fe02 N222 88.25(17) . . ?
N212 Fe02 N222 91.75(17) 7 . ?
N232 Fe02 N212 91.32(17) 7 . ?
N232 Fe02 N212 88.68(17) 7 7 ?
N232 Fe02 N212 88.68(17) . . ?
N232 Fe02 N212 91.32(17) . 7 ?
N232 Fe02 N232 180.0 . 7 ?
N232 Fe02 N222 88.00(18) . . ?
N232 Fe02 N222 92.00(18) . 7 ?
N232 Fe02 N222 88.00(18) 7 7 ?
N232 Fe02 N222 92.00(18) 7 . ?
N222 Fe02 N222 180.0 . 7 ?
N111 N112 Fe01 119.8(3) . . ?
C113 N112 Fe01 133.9(4) . . ?
C113 N112 N111 106.4(4) . . ?
N121 N122 Fe01 118.6(3) . . ?
C123 N122 Fe01 134.2(4) . . ?
C123 N122 N121 107.2(4) . . ?
N112 N111 B101 118.6(4) . . ?
C111 N111 N112 109.8(5) . . ?
C111 N111 B101 131.6(5) . . ?
N122 N121 B101 119.6(4) . . ?
C121 N121 N122 109.5(4) . . ?
C121 N121 B101 130.9(5) . . ?
N131 N132 Fe01 120.1(3) . . ?
C133 N132 Fe01 132.6(3) . . ?
C133 N132 N131 107.3(4) . . ?
N211 N212 Fe02 119.3(3) . . ?
C213 N212 Fe02 134.8(4) . . ?
C213 N212 N211 105.9(4) . . ?
N132 N131 B101 117.3(4) . . ?
C131 N131 N132 107.4(4) . . ?
C131 N131 B101 135.2(4) . . ?
N231 N232 Fe02 120.5(3) . . ?
C233 N232 Fe02 133.2(4) . . ?
C233 N232 N231 106.2(4) . . ?
N221 N222 Fe02 119.1(3) . . ?
C223 N222 Fe02 134.7(4) . . ?
C223 N222 N221 106.1(4) . . ?
N212 N211 B201 118.8(4) . . ?
C211 N211 N212 109.7(4) . . ?
C211 N211 B201 131.5(5) . . ?
N222 N221 B201 118.8(4) . . ?
C221 N221 N222 109.4(4) . . ?
C221 N221 B201 131.7(5) . . ?
N232 N231 B201 117.4(4) . . ?
C231 N231 N232 106.1(5) . . ?
C231 N231 B201 136.2(5) . . ?
N211 C211 H211 125.8 . . ?
N211 C211 C212 108.3(5) . . ?
C212 C211 H211 125.8 . . ?
N122 C123 H123 125.1 . . ?
N122 C123 C122 109.8(5) . . ?
C122 C123 H123 125.1 . . ?
N222 C223 H223 124.6 . . ?
N222 C223 C222 110.8(5) . . ?
C222 C223 H223 124.6 . . ?
N131 C131 H131 124.9 . . ?
N131 C131 C132 110.2(4) . . ?
N131 C131 N133 123.3(6) . . ?
C132 C131 H131 124.9 . . ?
C132 C131 N133 125.6(6) . . ?
N132 C133 H133 124.9 . . ?
N132 C133 C132 110.2(5) . . ?
C132 C133 H133 124.9 . . ?
C211 C212 H212 127.4 . . ?
C211 C212 C213 105.2(5) . . ?
C213 C212 H212 127.4 . . ?
C131 C132 C133 105.0(4) . . ?
C131 C132 H132 127.5 . . ?
C133 C132 H132 127.5 . . ?
N111 C111 H111 126.0 . . ?
N111 C111 C112 108.1(5) . . ?
C112 C111 H111 126.0 . . ?
N212 C213 C212 110.9(5) . . ?
N212 C213 H213 124.5 . . ?
C212 C213 H213 124.5 . . ?
N121 C121 H121 126.2 . . ?
N121 C121 C122 107.6(5) . . ?
C122 C121 H121 126.2 . . ?
N221 C221 H221 126.0 . . ?
N221 C221 C222 108.0(5) . . ?
C222 C221 H221 126.0 . . ?
N112 C113 H113 125.0 . . ?
N112 C113 C112 109.9(6) . . ?
C112 C113 H113 125.0 . . ?
N231 C231 H231 123.8 . . ?
C232 C231 N231 112.5(6) . . ?
C232 C231 H231 123.8 . . ?
N233 C231 N231 122.5(9) . . ?
N233 C231 C232 124.8(8) . . ?
N232 C233 H233 124.3 . . ?
N232 C233 C232 111.4(5) . . ?
C232 C233 H233 124.3 . . ?
C123 C122 H122 127.1 . . ?
C121 C122 C123 105.9(5) . . ?
C121 C122 H122 127.1 . . ?
C223 C222 H222 127.2 . . ?
C221 C222 C223 105.6(5) . . ?
C221 C222 H222 127.2 . . ?
C111 C112 C113 105.8(5) . . ?
C111 C112 H112 127.1 . . ?
C113 C112 H112 127.1 . . ?
N111 B101 N131 105.9(4) . . ?
N111 B101 H101 111.7 . . ?
N121 B101 N111 107.7(4) . . ?
N121 B101 N131 107.8(4) . . ?
N121 B101 H101 111.7 . . ?
N131 B101 H101 111.7 . . ?
C231 C232 C233 103.8(6) . . ?
C231 C232 H232 128.1 . . ?
C233 C232 H232 128.1 . . ?
N211 B201 N231 106.6(4) . . ?
N211 B201 H201 111.5 . . ?
N221 B201 N211 108.5(5) . . ?
N221 B201 N231 106.8(4) . . ?
N221 B201 H201 111.5 . . ?
N231 B201 H201 111.5 . . ?
O132 N133 C131 121.3(9) . . ?
O132 N133 O131 124.2(11) . . ?
O131 N133 C131 114.5(10) . . ?
C231 N233 O231 116.9(11) . . ?
O232 N233 C231 123.2(13) . . ?
O232 N233 O231 119.5(14) . . ?
C1 C1 H1A 109.5 5_665 . ?
C1 C1 H1B 109.5 5_665 . ?
C1 C1 H1C 109.5 5_665 . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Fe01 N112 N111 C111 -179.1(3) . . . . ?
Fe01 N112 N111 B101 0.1(5) . . . . ?
Fe01 N112 C113 C112 179.6(4) . . . . ?
Fe01 N122 N121 C121 178.8(3) . . . . ?
Fe01 N122 N121 B101 -0.9(5) . . . . ?
Fe01 N122 C123 C122 -179.0(4) . . . . ?
Fe01 N132 N131 C131 177.9(3) . . . . ?
Fe01 N132 N131 B101 -5.2(5) . . . . ?
Fe01 N132 C133 C132 -177.7(4) . . . . ?
Fe02 N212 N211 C211 -179.4(3) . . . . ?
Fe02 N212 N211 B201 -0.4(6) . . . . ?
Fe02 N212 C213 C212 179.2(4) . . . . ?
Fe02 N232 N231 C231 176.9(3) . . . . ?
Fe02 N232 N231 B201 2.8(6) . . . . ?
Fe02 N232 C233 C232 -176.5(4) . . . . ?
Fe02 N222 N221 C221 -175.1(3) . . . . ?
Fe02 N222 N221 B201 2.6(6) . . . . ?
Fe02 N222 C223 C222 174.6(4) . . . . ?
N112 N111 C111 C112 -0.8(6) . . . . ?
N112 N111 B101 N121 56.4(5) . . . . ?
N112 N111 B101 N131 -58.7(5) . . . . ?
N112 C113 C112 C111 -0.9(7) . . . . ?
N122 N121 C121 C122 0.6(6) . . . . ?
N122 N121 B101 N111 -56.1(5) . . . . ?
N122 N121 B101 N131 57.7(6) . . . . ?
N122 C123 C122 C121 0.3(7) . . . . ?
N111 N112 C113 C112 0.5(6) . . . . ?
N111 C111 C112 C113 1.0(6) . . . . ?
N121 N122 C123 C122 0.0(6) . . . . ?
N121 C121 C122 C123 -0.6(6) . . . . ?
N132 N131 C131 C132 0.1(6) . . . . ?
N132 N131 C131 N133 -169.4(6) . . . . ?
N132 N131 B101 N111 61.5(5) . . . . ?
N132 N131 B101 N121 -53.6(6) . . . . ?
N132 C133 C132 C131 0.2(6) . . . . ?
N212 N211 C211 C212 0.1(6) . . . . ?
N212 N211 B201 N221 -56.6(6) . . . . ?
N212 N211 B201 N231 58.1(6) . . . . ?
N131 N132 C133 C132 -0.2(6) . . . . ?
N131 C131 C132 C133 -0.2(6) . . . . ?
N131 C131 N133 O132 8.9(15) . . . . ?
N131 C131 N133 O131 -170.3(9) . . . . ?
N232 N231 C231 C232 0.7(7) . . . . ?
N232 N231 C231 N233 175.0(7) . . . . ?
N232 N231 B201 N211 -59.6(6) . . . . ?
N232 N231 B201 N221 56.3(6) . . . . ?
N232 C233 C232 C231 -0.5(7) . . . . ?
N222 N221 C221 C222 -0.9(6) . . . . ?
N222 N221 B201 N211 55.3(6) . . . . ?
N222 N221 B201 N231 -59.4(6) . . . . ?
N222 C223 C222 C221 0.1(7) . . . . ?
N211 N212 C213 C212 0.3(6) . . . . ?
N211 C211 C212 C213 0.1(6) . . . . ?
N221 N222 C223 C222 -0.7(6) . . . . ?
N221 C221 C222 C223 0.5(6) . . . . ?
N231 N232 C233 C232 0.9(6) . . . . ?
N231 C231 C232 C233 -0.1(7) . . . . ?
N231 C231 N233 O232 -15.0(15) . . . . ?
N231 C231 N233 O231 172.1(9) . . . . ?
C211 N211 B201 N221 122.1(6) . . . . ?
C211 N211 B201 N231 -123.1(6) . . . . ?
C211 C212 C213 N212 -0.3(6) . . . . ?
C123 N122 N121 C121 -0.4(5) . . . . ?
C123 N122 N121 B101 179.9(4) . . . . ?
C223 N222 N221 C221 1.0(6) . . . . ?
C223 N222 N221 B201 178.7(5) . . . . ?
C131 N131 B101 N111 -122.8(6) . . . . ?
C131 N131 B101 N121 122.2(6) . . . . ?
C133 N132 N131 C131 0.1(5) . . . . ?
C133 N132 N131 B101 176.9(4) . . . . ?
C132 C131 N133 O132 -158.9(10) . . . . ?
C132 C131 N133 O131 21.9(13) . . . . ?
C111 N111 B101 N121 -124.7(5) . . . . ?
C111 N111 B101 N131 120.2(5) . . . . ?
C213 N212 N211 C211 -0.3(5) . . . . ?
C213 N212 N211 B201 178.7(4) . . . . ?
C121 N121 B101 N111 124.3(6) . . . . ?
C121 N121 B101 N131 -121.9(6) . . . . ?
C221 N221 B201 N211 -127.6(6) . . . . ?
C221 N221 B201 N231 117.8(6) . . . . ?
C113 N112 N111 C111 0.2(5) . . . . ?
C113 N112 N111 B101 179.4(4) . . . . ?
C231 N231 B201 N211 128.6(6) . . . . ?
C231 N231 B201 N221 -115.5(7) . . . . ?
C233 N232 N231 C231 -0.9(6) . . . . ?
C233 N232 N231 B201 -175.1(5) . . . . ?
B101 N111 C111 C112 -179.8(5) . . . . ?
B101 N121 C121 C122 -179.7(5) . . . . ?
B101 N131 C131 C132 -176.0(5) . . . . ?
B101 N131 C131 N133 14.5(10) . . . . ?
C232 C231 N233 O232 158.6(10) . . . . ?
C232 C231 N233 O231 -14.3(15) . . . . ?
B201 N211 C211 C212 -178.7(5) . . . . ?
B201 N221 C221 C222 -178.3(5) . . . . ?
B201 N231 C231 C232 173.1(6) . . . . ?
B201 N231 C231 N233 -12.5(11) . . . . ?
N133 C131 C132 C133 169.0(7) . . . . ?
N233 C231 C232 C233 -174.3(8) . . . . ?

_olex2_submission_original_sample_id CM391
_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_cm376_b_300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2017279'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        di3NH2Tp2Fe
_chemical_formula_moiety         'C18 H24 B2 Fe1 N16'
_chemical_formula_sum            'C18 H24 B2 Fe N16'
_chemical_formula_weight         542.00
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   9.174(2)
_cell_length_b                   9.174(2)
_cell_length_c                   26.393(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1923.8(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    298.15(2)
_cell_measurement_theta_max      30.417
_cell_measurement_theta_min      4.010
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.9249.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_preparation       'DCM slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM slow evaporation'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         4.014
_diffrn_ambient_temperature      298.15(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1248
_reflns_number_total             1306
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.186
_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)+(0.0405P)²+1.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H113(0.33333) N113(0.66667) H11A(0.66667) H11B(0.66667)
3.a Rotating group:
 N113(H11A,H11B)
3.b Ternary CH refined with riding coordinates and stretchable bonds:
 B101(H101)
3.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C112(H112)
;
_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
Fe01 Fe 0.333333 0.666667 0.666667 0.03279(14) Uani 1 6 d S T P . .
C111 C 0.2802(2) 0.3590(2) 0.54155(7) 0.0586(4) Uani 1 1 d . . . . .
H111 H 0.295730 0.353044 0.506957 0.070 Uiso 1 1 calc R U . . .
B101 B 0.333333 0.666667 0.54578(11) 0.0482(6) Uani 1 3 d S T P . .
H101 H 0.33333(2) 0.66667(2) 0.5024(14) 0.064(10) Uiso 1 3 calc R . P . .
N112 N 0.26408(17) 0.45718(15) 0.61642(5) 0.0441(3) Uani 1 1 d . . . . .
C113 C 0.23091(19) 0.29869(19) 0.62189(7) 0.0485(3) Uani 1 1 d . . . . .
H113 H 0.204998 0.240798 0.652500 0.058 Uiso 0.3333 1 calc R U P A 1
N113 N 0.1836(4) 0.2210(3) 0.66769(10) 0.0631(6) Uani 0.6667 1 d . . P B 2
H11A H 0.209357 0.284905 0.694946 0.076 Uiso 0.6667 1 d R U P B 2
H11B H 0.186399 0.157123 0.669945 0.076 Uiso 0.6667 1 d R U P B 2
N111 N 0.29330(18) 0.49321(17) 0.56580(5) 0.0467(3) Uani 1 1 d . . . . .
C112 C 0.2405(3) 0.2323(2) 0.57548(8) 0.0626(5) Uani 1 1 d . . . . .
H112 H 0.223597 0.125330 0.568985 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N112 2.1529(12) 15_556 ?
Fe01 N112 2.1529(12) 14_456 ?
Fe01 N112 2.1529(12) 3_565 ?
Fe01 N112 2.1528(12) . ?
Fe01 N112 2.1530(12) 13_566 ?
Fe01 N112 2.1529(12) 2_665 ?
C111 H111 0.9300 . ?
C111 N111 1.338(2) . ?
C111 C112 1.364(3) . ?
B101 H101 1.15(4) . ?
B101 N111 1.5369(17) 2_665 ?
B101 N111 1.5369(17) 3_565 ?
B101 N111 1.5368(17) . ?
N112 C113 1.336(2) . ?
N112 N111 1.3704(17) . ?
C113 H113 0.9300 . ?
C113 N113 1.359(3) . ?
C113 C112 1.390(2) . ?
N113 H11A 0.8826 . ?
N113 H11B 0.6019 . ?
C112 H112 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N112 Fe01 N112 180.0 15_556 3_565 ?
N112 Fe01 N112 180.0 13_566 . ?
N112 Fe01 N112 93.97(5) 15_556 . ?
N112 Fe01 N112 93.97(5) 14_456 . ?
N112 Fe01 N112 86.03(5) 14_456 13_566 ?
N112 Fe01 N112 93.97(5) 13_566 2_665 ?
N112 Fe01 N112 86.03(5) 15_556 13_566 ?
N112 Fe01 N112 86.03(5) 15_556 14_456 ?
N112 Fe01 N112 180.0 14_456 2_665 ?
N112 Fe01 N112 93.97(5) 15_556 2_665 ?
N112 Fe01 N112 86.04(5) . 2_665 ?
N112 Fe01 N112 93.96(5) 3_565 14_456 ?
N112 Fe01 N112 86.03(5) 3_565 2_665 ?
N112 Fe01 N112 86.04(5) 3_565 . ?
N112 Fe01 N112 93.97(5) 3_565 13_566 ?
N111 C111 H111 125.3 . . ?
N111 C111 C112 109.44(16) . . ?
C112 C111 H111 125.3 . . ?
N111 B101 H101 110.1 2_665 . ?
N111 B101 H101 110.1 3_565 . ?
N111 B101 H101 110.1 . . ?
N111 B101 N111 108.83(11) 3_565 . ?
N111 B101 N111 108.83(11) 2_665 . ?
N111 B101 N111 108.83(11) 3_565 2_665 ?
C113 N112 Fe01 135.23(11) . . ?
C113 N112 N111 106.17(13) . . ?
N111 N112 Fe01 116.77(9) . . ?
N112 C113 H113 124.7 . . ?
N112 C113 N113 120.41(16) . . ?
N112 C113 C112 110.58(16) . . ?
N113 C113 C112 128.85(17) . . ?
C112 C113 H113 124.7 . . ?
C113 N113 H11A 117.8 . . ?
C113 N113 H11B 116.1 . . ?
H11A N113 H11B 116.0 . . ?
C111 N111 B101 130.78(17) . . ?
C111 N111 N112 109.11(14) . . ?
N112 N111 B101 120.11(14) . . ?
C111 C112 C113 104.69(15) . . ?
C111 C112 H112 127.7 . . ?
C113 C112 H112 127.7 . . ?

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
Fe01 N112 C113 N113 21.7(3) . . . . ?
Fe01 N112 C113 C112 -162.60(13) . . . . ?
Fe01 N112 N111 C111 166.07(11) . . . . ?
Fe01 N112 N111 B101 -13.93(16) . . . . ?
N112 C113 C112 C111 -0.4(2) . . . . ?
C113 N112 N111 C111 -0.90(18) . . . . ?
C113 N112 N111 B101 179.10(11) . . . . ?
N113 C113 C112 C111 174.9(2) . . . . ?
N111 C111 C112 C113 -0.2(2) . . . . ?
N111 B101 N111 C111 -111.9(2) 2_665 . . . ?
N111 B101 N111 C111 129.7(2) 3_565 . . . ?
N111 B101 N111 N112 -50.34(18) 3_565 . . . ?
N111 B101 N111 N112 68.11(16) 2_665 . . . ?
N111 N112 C113 N113 -174.92(19) . . . . ?
N111 N112 C113 C112 0.79(19) . . . . ?
C112 C111 N111 B101 -179.32(15) . . . . ?
C112 C111 N111 N112 0.7(2) . . . . ?

_olex2_submission_original_sample_id CM376B
_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_cm376_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2017278'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        di3NH2Tp2Fe
_chemical_formula_moiety         'C18 H24 B2 Fe1 N16'
_chemical_formula_sum            'C18 H24 B2 Fe N16'
_chemical_formula_weight         542.00
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   9.093(2
_cell_length_b                   9.093(2)
_cell_length_c                   25.043(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1793.3(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.288
_cell_measurement_theta_min      4.157
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8888.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_preparation       'DCM slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM slow evaporation'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            13794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.335
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1783
_reflns_number_total             1939
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.063
_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)+(0.0400P)²+4.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H113(0.3333) N113(0.66667) H11A(0.66667) H11B(0.66667)
3.a Rotating group:
 N113(H11A,H11B)
3.b Ternary CH refined with riding coordinates and stretchable bonds:
 B101(H101)
3.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C113(H113), C112(H112)
;
_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
Fe01 Fe 0.666667 0.333333 0.333333 0.01092(9) Uani 1 6 d S T P . .
N112 N 0.72462(12) 0.53159(12) 0.38029(4) 0.01505(16) Uani 1 1 d . . . . .
N111 N 0.70199(13) 0.50542(12) 0.43440(4) 0.01619(17) Uani 1 1 d . . . . .
C111 C 0.72515(15) 0.64763(15) 0.45854(5) 0.0206(2) Uani 1 1 d . . . . .
H111 H 0.715182 0.660527 0.495783 0.025 Uiso 1 1 calc R U . . .
C113 C 0.76504(15) 0.69344(14) 0.37199(5) 0.0188(2) Uani 1 1 d . . . . .
H113 H 0.789735 0.747593 0.338103 0.023 Uiso 0.3333 1 calc R U P A 2
C112 C 0.76564(16) 0.77142(15) 0.42053(6) 0.0226(2) Uani 1 1 d . . . . .
H112 H 0.788836 0.884471 0.425901 0.027 Uiso 1 1 calc R U . . .
N113 N 0.8126(3) 0.7720(2) 0.32366(7) 0.0274(4) Uani 0.6667 1 d . . P B 1
H11A H 0.788161 0.705321 0.295811 0.033 Uiso 0.6667 1 d R U P B 1
H11B H 0.808069 0.856960 0.319971 0.033 Uiso 0.6667 1 d R U P B 1
B101 B 0.666667 0.333333 0.45681(9) 0.0168(3) Uani 1 3 d S T P . .
H101 H 0.66667(2) 0.33334(2) 0.5034(13) 0.020 Uiso 1 3 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N112 1.9901(9) 18_545 ?
Fe01 N112 1.9902(9) 2_655 ?
Fe01 N112 1.9901(9) 3_665 ?
Fe01 N112 1.9902(9) . ?
Fe01 N112 1.9902(9) 16_655 ?
Fe01 N112 1.9902(9) 17 ?
N112 N111 1.3733(13) . ?
N112 C113 1.3429(14) . ?
N111 C111 1.3453(15) . ?
N111 B101 1.5376(13) . ?
C111 H111 0.9500 . ?
C111 C112 1.3763(19) . ?
C113 H113 0.9500 . ?
C113 C112 1.4059(18) . ?
C113 N113 1.361(2) . ?
C112 H112 0.9500 . ?
N113 H11A 0.8768 . ?
N113 H11B 0.7993 . ?
B101 H101 1.17(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
N112 Fe01 N112 180.0 18_545 3_665 ?
N112 Fe01 N112 91.36(4) 18_545 . ?
N112 Fe01 N112 91.36(4) 18_545 2_655 ?
N112 Fe01 N112 91.36(4) 16_655 2_655 ?
N112 Fe01 N112 88.64(4) 17 16_655 ?
N112 Fe01 N112 180.0 16_655 . ?
N112 Fe01 N112 88.64(4) 18_545 16_655 ?
N112 Fe01 N112 88.64(4) 18_545 17 ?
N112 Fe01 N112 91.36(4) 17 . ?
N112 Fe01 N112 88.64(4) 3_665 . ?
N112 Fe01 N112 88.64(4) 2_655 . ?
N112 Fe01 N112 91.36(4) 3_665 17 ?
N112 Fe01 N112 180.0 17 2_655 ?
N112 Fe01 N112 88.64(4) 3_665 2_655 ?
N112 Fe01 N112 91.36(4) 3_665 16_655 ?
N111 N112 Fe01 118.50(7) . . ?
C113 N112 Fe01 134.80(8) . . ?
C113 N112 N111 106.14(9) . . ?
N112 N111 B101 118.26(10) . . ?
C111 N111 N112 109.81(10) . . ?
C111 N111 B101 131.83(12) . . ?
N111 C111 H111 125.5 . . ?
N111 C111 C112 108.95(11) . . ?
C112 C111 H111 125.5 . . ?
N112 C113 H113 124.8 . . ?
N112 C113 C112 110.41(11) . . ?
N112 C113 N113 123.63(12) . . ?
C112 C113 H113 124.8 . . ?
N113 C113 C112 125.72(12) . . ?
C111 C112 C113 104.68(10) . . ?
C111 C112 H112 127.7 . . ?
C113 C112 H112 127.7 . . ?
C113 N113 H11A 116.1 . . ?
C113 N113 H11B 117.0 . . ?
H11A N113 H11B 117.3 . . ?
N111 B101 N111 107.47(9) 3_665 2_655 ?
N111 B101 N111 107.47(9) 3_665 . ?
N111 B101 N111 107.47(9) 2_655 . ?
N111 B101 H101 111.4 3_665 . ?
N111 B101 H101 111.4 2_655 . ?
N111 B101 H101 111.4 . . ?

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
Fe01 N112 N111 C111 -171.57(8) . . . . ?
Fe01 N112 N111 B101 11.66(11) . . . . ?
Fe01 N112 C113 C112 169.82(9) . . . . ?
Fe01 N112 C113 N113 -15.4(2) . . . . ?
N112 N111 C111 C112 -0.69(14) . . . . ?
N112 N111 B101 N111 -64.75(11) . . . 2_655 ?
N112 N111 B101 N111 50.65(12) . . . 3_665 ?
N112 C113 C112 C111 0.67(14) . . . . ?
N111 N112 C113 C112 -1.07(13) . . . . ?
N111 N112 C113 N113 173.68(14) . . . . ?
N111 C111 C112 C113 0.02(14) . . . . ?
C111 N111 B101 N111 -125.27(15) . . . 3_665 ?
C111 N111 B101 N111 119.33(16) . . . 2_655 ?
C113 N112 N111 C111 1.08(13) . . . . ?
C113 N112 N111 B101 -175.68(8) . . . . ?
N113 C113 C112 C111 -173.94(15) . . . . ?
B101 N111 C111 C112 175.49(10) . . . . ?

_olex2_submission_original_sample_id CM376
_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_p21onn_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2016677'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_p21onn_a            
;
PROBLEM: Hirshfeld Test Diff for    N111     --C111     .        9.0 s.u.
RESPONSE: Due to rotation of pyrazole along B-N bond which lead to disorder. 
;
# Added during the CSD deposition process: Monday 27 July 2020 05:34 PM
# end Validation Reply Form

_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
claire_besson@gwu.edu
jaridenour@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        TBA3NO2Tp
_chemical_formula_moiety         'C16 H36 N, C9 H8 B N7 O2'
_chemical_formula_sum            'C25 H44 B N8 O2'
_chemical_formula_weight         499.49
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.034(2)
_cell_length_b                   15.744(3)
_cell_length_c                   14.929(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.216(4)
_cell_angle_gamma                90
_cell_volume                     2816.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    298.15(2)
_cell_measurement_theta_max      25.445
_cell_measurement_theta_min      4.541
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.8888.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       298.15(2)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/diethyl ether diffusion'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.820
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      298.15(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4081
_reflns_number_total             5407
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.097
_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)+(0.0995P)²+3.5817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 N121, N122, C123, C122, C121
 with sigma of 0.1
 N131, N132, C133, C132, C131
 with sigma of 0.1
 N132, N131, C131, C132, C133
 with sigma of 0.1
3. Others
 Sof(N113)=Sof(O111)=Sof(O112)=1-FVAR(1)
 Sof(O132)=Sof(O131)=Sof(N133)=FVAR(1)
4.a Ternary CH refined with riding coordinates and stretchable bonds:
 B101(H101)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C2(H2A,H2B), C1(H1A,H1B), C5(H5A,H5B), C10(H10A,H10B), C9(H9A,
 H9B), C14(H14A,H14B), C15(H15A,H15B), C3(H3A,H3B), C6(H6A,H6B), C11(H11A,H11B),
  C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C123(H123), C121(H121), C111(H111), C122(H122), C131(H131), C112(H112),
 C132(H132)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_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
N1 N 0.66883(18) -0.64484(14) 0.58024(16) 0.0243(5) Uani 1 1 d . . . . .
C13 C 0.5457(2) -0.65784(18) 0.55017(19) 0.0255(6) Uani 1 1 d . . . . .
H13A H 0.502572 -0.618506 0.583066 0.031 Uiso 1 1 calc R U . . .
H13B H 0.533226 -0.643391 0.486897 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7364(2) -0.68136(18) 0.42556(19) 0.0286(6) Uani 1 1 d . . . . .
H2A H 0.768971 -0.626088 0.416145 0.034 Uiso 1 1 calc R U . . .
H2B H 0.659559 -0.680668 0.399473 0.034 Uiso 1 1 calc R U . . .
C1 C 0.7405(2) -0.70036(17) 0.52535(19) 0.0263(6) Uani 1 1 d . . . . .
H1A H 0.817385 -0.695365 0.550638 0.032 Uiso 1 1 calc R U . . .
H1B H 0.718217 -0.758992 0.532520 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6917(2) -0.55077(17) 0.5671(2) 0.0276(6) Uani 1 1 d . . . . .
H5A H 0.670449 -0.536357 0.504757 0.033 Uiso 1 1 calc R U . . .
H5B H 0.644279 -0.518404 0.603726 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6292(2) -0.62888(18) 0.7458(2) 0.0289(6) Uani 1 1 d . . . . .
H10A H 0.551125 -0.628049 0.722861 0.035 Uiso 1 1 calc R U . . .
H10B H 0.653819 -0.570586 0.754688 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6970(2) -0.67145(18) 0.67794(19) 0.0272(6) Uani 1 1 d . . . . .
H9A H 0.686853 -0.732389 0.682165 0.033 Uiso 1 1 calc R U . . .
H9B H 0.775291 -0.659543 0.694396 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5017(2) -0.74712(18) 0.5632(2) 0.0298(6) Uani 1 1 d . . . . .
H14A H 0.518398 -0.764012 0.625481 0.036 Uiso 1 1 calc R U . . .
H14B H 0.539006 -0.786468 0.525897 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3760(2) -0.7516(2) 0.5386(2) 0.0330(7) Uani 1 1 d . . . . .
H15A H 0.338784 -0.713479 0.577252 0.040 Uiso 1 1 calc R U . . .
H15B H 0.359327 -0.732760 0.476981 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8019(3) -0.75034(19) 0.3806(2) 0.0338(7) Uani 1 1 d . . . . .
H3A H 0.875655 -0.754917 0.412307 0.041 Uiso 1 1 calc R U . . .
H3B H 0.764479 -0.804421 0.386174 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8109(2) -0.52328(18) 0.5904(2) 0.0335(7) Uani 1 1 d . . . . .
H6A H 0.860571 -0.560019 0.560349 0.040 Uiso 1 1 calc R U . . .
H6B H 0.829708 -0.528257 0.654710 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5718(3) -0.6364(2) 0.9037(2) 0.0362(7) Uani 1 1 d . . . . .
H12A H 0.496031 -0.630960 0.878119 0.054 Uiso 1 1 calc R U . . .
H12B H 0.600812 -0.581235 0.920461 0.054 Uiso 1 1 calc R U . . .
H12C H 0.574315 -0.672049 0.955965 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6418(3) -0.6755(2) 0.8351(2) 0.0417(8) Uani 1 1 d . . . . .
H11A H 0.619775 -0.734323 0.825454 0.050 Uiso 1 1 calc R U . . .
H11B H 0.719586 -0.674748 0.858576 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8136(3) -0.7333(2) 0.2826(2) 0.0399(8) Uani 1 1 d . . . . .
H4A H 0.740973 -0.730678 0.250364 0.060 Uiso 1 1 calc R U . . .
H4B H 0.855885 -0.778252 0.258494 0.060 Uiso 1 1 calc R U . . .
H4C H 0.851507 -0.680277 0.276572 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8267(3) -0.4308(2) 0.5609(2) 0.0414(8) Uani 1 1 d . . . . .
H7A H 0.806884 -0.426031 0.496667 0.050 Uiso 1 1 calc R U . . .
H7B H 0.776828 -0.394339 0.591122 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3318(3) -0.8406(2) 0.5483(2) 0.0433(8) Uani 1 1 d . . . . .
H16A H 0.360851 -0.876908 0.504434 0.065 Uiso 1 1 calc R U . . .
H16B H 0.251759 -0.839832 0.539198 0.065 Uiso 1 1 calc R U . . .
H16C H 0.354497 -0.861479 0.607583 0.065 Uiso 1 1 calc R U . . .
C8 C 0.9459(3) -0.4008(3) 0.5826(3) 0.0659(12) Uani 1 1 d . . . . .
H8A H 0.995414 -0.436336 0.552338 0.099 Uiso 1 1 calc R U . . .
H8B H 0.965110 -0.403922 0.646379 0.099 Uiso 1 1 calc R U . . .
H8C H 0.952671 -0.343131 0.562903 0.099 Uiso 1 1 calc R U . . .
N122 N 0.4361(2) -0.47888(16) 0.67090(17) 0.0341(6) Uani 1 1 d . . . . .
N121 N 0.4607(2) -0.42687(16) 0.74230(17) 0.0338(6) Uani 1 1 d . . . . .
N131 N 0.6553(2) -0.39336(16) 0.81676(19) 0.0372(6) Uani 1 1 d . . . . .
N111 N 0.5233(2) -0.27407(16) 0.76657(18) 0.0354(6) Uani 1 1 d . . . . .
C123 C 0.3461(3) -0.5226(2) 0.6910(2) 0.0394(8) Uani 1 1 d . . . . .
H123 H 0.310168 -0.563471 0.653821 0.047 Uiso 1 1 calc R U . . .
C121 C 0.3873(3) -0.4387(3) 0.8033(2) 0.0516(10) Uani 1 1 d . . . . .
H121 H 0.386983 -0.409827 0.857637 0.062 Uiso 1 1 calc R U . . .
C111 C 0.4893(2) -0.25063(19) 0.8453(2) 0.0323(7) Uani 1 1 d . . . . .
H111 H 0.487775 -0.283856 0.896730 0.039 Uiso 1 1 calc R U . . .
C122 C 0.3136(3) -0.4995(2) 0.7732(3) 0.0457(8) Uani 1 1 d . . . . .
H122 H 0.254132 -0.520892 0.801946 0.055 Uiso 1 1 calc R U . . .
N132 N 0.7584(3) -0.4080(2) 0.7901(3) 0.0604(10) Uani 1 1 d . . . . .
C131 C 0.6465(3) -0.4082(2) 0.9036(2) 0.0447(9) Uani 1 1 d . . . . .
H131 H 0.583934 -0.401107 0.935204 0.054 Uiso 1 1 calc R U . . .
C112 C 0.4576(3) -0.1695(3) 0.8353(4) 0.0640(13) Uani 1 1 d . . . . .
H112 H 0.430835 -0.136725 0.880496 0.077 Uiso 1 1 calc R U . . .
C113 C 0.4695(3) -0.1413(3) 0.7515(4) 0.0704(15) Uani 1 1 d . . . . .
B101 B 0.5616(3) -0.3651(2) 0.7446(3) 0.0372(8) Uani 1 1 d . . . . .
H101 H 0.5964(11) -0.3649(2) 0.675(2) 0.045 Uiso 1 1 calc R U . . .
O132 O 0.9804(4) -0.4356(3) 0.7930(3) 0.0641(14) Uani 0.646(5) 1 d . . P A 1
C133 C 0.8156(3) -0.4350(2) 0.8621(4) 0.0621(12) Uani 1 1 d . . . . .
C132 C 0.7536(4) -0.4371(2) 0.9372(3) 0.0736(17) Uani 1 1 d . . . . .
H132 H 0.777395 -0.453671 0.995555 0.088 Uiso 1 1 calc R U . . .
N112 N 0.5129(3) -0.2089(3) 0.7052(3) 0.0730(12) Uani 1 1 d . . . . .
O131 O 0.9704(4) -0.5079(4) 0.9135(4) 0.092(2) Uani 0.646(5) 1 d . . P A 1
N133 N 0.9297(4) -0.4606(3) 0.8550(4) 0.0537(14) Uani 0.646(5) 1 d . . P A 1
N113 N 0.4639(9) -0.0811(7) 0.6841(9) 0.071(3) Uani 0.354(5) 1 d . . P A 2
O111 O 0.4571(10) -0.0880(7) 0.5973(7) 0.097(4) Uani 0.354(5) 1 d . . P A 2
O112 O 0.4575(9) -0.0135(6) 0.7194(8) 0.090(3) Uani 0.354(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.522(3) . ?
N1 C1 1.519(3) . ?
N1 C5 1.522(3) . ?
N1 C9 1.526(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.521(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.516(4) . ?
C2 C3 1.532(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.508(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.514(4) . ?
C10 C11 1.517(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.526(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.538(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.515(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.518(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N122 N121 1.355(3) . ?
N122 C123 1.340(4) . ?
N121 C121 1.339(4) . ?
N121 B101 1.553(4) . ?
N131 N132 1.357(4) . ?
N131 C131 1.332(5) . ?
N131 B101 1.552(5) . ?
N111 C111 1.332(4) . ?
N111 B101 1.550(5) . ?
N111 N112 1.373(4) . ?
C123 H123 0.9300 . ?
C123 C122 1.371(5) . ?
C121 H121 0.9300 . ?
C121 C122 1.354(5) . ?
C111 H111 0.9300 . ?
C111 C112 1.337(5) . ?
C122 H122 0.9300 . ?
N132 C133 1.294(6) . ?
C131 H131 0.9300 . ?
C131 C132 1.415(6) . ?
C112 H112 0.9300 . ?
C112 C113 1.348(7) . ?
C113 N112 1.395(7) . ?
C113 N113 1.380(13) . ?
B101 H101 1.16(3) . ?
O132 N133 1.219(7) . ?
C133 C132 1.402(7) . ?
C133 N133 1.444(7) . ?
C132 H132 0.9300 . ?
O131 N133 1.217(7) . ?
N113 O111 1.296(15) . ?
N113 O112 1.192(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C5 106.0(2) . . ?
C13 N1 C9 111.8(2) . . ?
C1 N1 C13 110.4(2) . . ?
C1 N1 C5 111.8(2) . . ?
C1 N1 C9 105.7(2) . . ?
C5 N1 C9 111.3(2) . . ?
N1 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 N1 115.3(2) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C3 108.5(2) . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
C2 C1 N1 116.6(2) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
N1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 N1 115.4(2) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.9(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N1 C9 H9A 108.4 . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 N1 115.6(2) . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C13 C14 C15 111.2(2) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.7(3) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.4(3) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C5 C6 C7 110.2(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 C10 112.3(3) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 111.9(3) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C123 N122 N121 104.9(3) . . ?
N122 N121 B101 120.7(3) . . ?
C121 N121 N122 109.9(3) . . ?
C121 N121 B101 129.4(3) . . ?
N132 N131 B101 118.1(3) . . ?
C131 N131 N132 114.3(3) . . ?
C131 N131 B101 127.6(3) . . ?
C111 N111 B101 124.4(3) . . ?
C111 N111 N112 111.4(3) . . ?
N112 N111 B101 124.1(3) . . ?
N122 C123 H123 124.3 . . ?
N122 C123 C122 111.5(3) . . ?
C122 C123 H123 124.3 . . ?
N121 C121 H121 125.5 . . ?
N121 C121 C122 109.0(3) . . ?
C122 C121 H121 125.5 . . ?
N111 C111 H111 127.1 . . ?
N111 C111 C112 105.9(4) . . ?
C112 C111 H111 127.1 . . ?
C123 C122 H122 127.7 . . ?
C121 C122 C123 104.7(3) . . ?
C121 C122 H122 127.7 . . ?
C133 N132 N131 104.1(4) . . ?
N131 C131 H131 127.8 . . ?
N131 C131 C132 104.5(4) . . ?
C132 C131 H131 127.8 . . ?
C111 C112 H112 124.3 . . ?
C111 C112 C113 111.4(4) . . ?
C113 C112 H112 124.3 . . ?
C112 C113 N112 106.5(4) . . ?
C112 C113 N113 154.3(7) . . ?
N113 C113 N112 99.1(7) . . ?
N121 B101 H101 109.1 . . ?
N131 B101 N121 110.7(3) . . ?
N131 B101 H101 109.1 . . ?
N111 B101 N121 109.7(3) . . ?
N111 B101 N131 109.2(3) . . ?
N111 B101 H101 109.1 . . ?
N132 C133 C132 113.0(4) . . ?
N132 C133 N133 117.9(5) . . ?
C132 C133 N133 129.1(5) . . ?
C131 C132 H132 127.9 . . ?
C133 C132 C131 104.1(4) . . ?
C133 C132 H132 127.9 . . ?
N111 N112 C113 104.8(4) . . ?
O132 N133 C133 120.7(5) . . ?
O131 N133 O132 123.0(6) . . ?
O131 N133 C133 116.2(6) . . ?
O111 N113 C113 131.7(10) . . ?
O112 N113 C113 106.9(11) . . ?
O112 N113 O111 121.1(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C14 C15 175.2(2) . . . . ?
N1 C5 C6 C7 171.5(2) . . . . ?
C13 N1 C1 C2 64.3(3) . . . . ?
C13 N1 C5 C6 -178.3(2) . . . . ?
C13 N1 C9 C10 -55.6(3) . . . . ?
C13 C14 C15 C16 178.1(3) . . . . ?
C1 N1 C13 C14 62.6(3) . . . . ?
C1 N1 C5 C6 -57.9(3) . . . . ?
C1 N1 C9 C10 -175.8(2) . . . . ?
C1 C2 C3 C4 -174.1(3) . . . . ?
C5 N1 C13 C14 -176.1(2) . . . . ?
C5 N1 C1 C2 -53.4(3) . . . . ?
C5 N1 C9 C10 62.6(3) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C9 N1 C13 C14 -54.7(3) . . . . ?
C9 N1 C1 C2 -174.7(2) . . . . ?
C9 N1 C5 C6 60.0(3) . . . . ?
C9 C10 C11 C12 -178.1(3) . . . . ?
C3 C2 C1 N1 -173.0(2) . . . . ?
C11 C10 C9 N1 165.1(2) . . . . ?
N122 N121 C121 C122 0.6(4) . . . . ?
N122 N121 B101 N131 -110.8(3) . . . . ?
N122 N121 B101 N111 128.6(3) . . . . ?
N122 C123 C122 C121 0.4(4) . . . . ?
N121 N122 C123 C122 -0.1(3) . . . . ?
N121 C121 C122 C123 -0.6(4) . . . . ?
N131 N132 C133 C132 -1.2(4) . . . . ?
N131 N132 C133 N133 177.0(3) . . . . ?
N131 C131 C132 C133 0.4(4) . . . . ?
N111 C111 C112 C113 0.8(4) . . . . ?
C123 N122 N121 C121 -0.3(4) . . . . ?
C123 N122 N121 B101 179.9(3) . . . . ?
C121 N121 B101 N131 69.4(4) . . . . ?
C121 N121 B101 N111 -51.1(5) . . . . ?
C111 N111 B101 N121 67.3(4) . . . . ?
C111 N111 B101 N131 -54.1(4) . . . . ?
C111 N111 N112 C113 0.2(4) . . . . ?
C111 C112 C113 N112 -0.7(4) . . . . ?
C111 C112 C113 N113 -179.2(12) . . . . ?
N132 N131 C131 C132 -1.3(4) . . . . ?
N132 N131 B101 N121 123.4(3) . . . . ?
N132 N131 B101 N111 -115.8(3) . . . . ?
N132 C133 C132 C131 0.5(4) . . . . ?
N132 C133 N133 O132 20.9(7) . . . . ?
N132 C133 N133 O131 -158.9(5) . . . . ?
C131 N131 N132 C133 1.6(4) . . . . ?
C131 N131 B101 N121 -54.1(4) . . . . ?
C131 N131 B101 N111 66.7(4) . . . . ?
C112 C113 N112 N111 0.3(4) . . . . ?
C112 C113 N113 O111 -157.4(11) . . . . ?
C112 C113 N113 O112 17.2(18) . . . . ?
B101 N121 C121 C122 -179.7(3) . . . . ?
B101 N131 N132 C133 -176.3(3) . . . . ?
B101 N131 C131 C132 176.4(3) . . . . ?
B101 N111 C111 C112 -176.4(3) . . . . ?
B101 N111 N112 C113 176.0(3) . . . . ?
C132 C133 N133 O132 -161.3(5) . . . . ?
C132 C133 N133 O131 19.0(8) . . . . ?
N112 N111 C111 C112 -0.6(4) . . . . ?
N112 N111 B101 N121 -108.0(3) . . . . ?
N112 N111 B101 N131 130.6(3) . . . . ?
N112 C113 N113 O111 24.1(14) . . . . ?
N112 C113 N113 O112 -161.3(9) . . . . ?
N133 C133 C132 C131 -177.5(4) . . . . ?
N113 C113 N112 N111 179.6(5) . . . . ?

_olex2_submission_original_sample_id CM283
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Low melting point'
####################################################################### 
# 
# 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_cm067
_database_code_depnum_ccdc_archive 'CCDC 2017277'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;George Washington Univerisity
United States of America
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
claire_besson@gwu.edu
jaridenour@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        '[(3NO2Tp)2Fe]'
_chemical_formula_moiety         'C18 H18 B2 Fe N14 O4'
_chemical_formula_sum            'C18 H18 B2 Fe N14 O4'
_chemical_formula_weight         571.93
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4826(19)
_cell_length_b                   8.807(2)
_cell_length_c                   9.755(3)
_cell_angle_alpha                95.359(3)
_cell_angle_beta                 103.741(3)
_cell_angle_gamma                101.365(3)
_cell_volume                     605.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.163
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0564 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.9445.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             292
_exptl_crystal_preparation       
'DCM/Methanol slow diffusion,Magnetic properties'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/methanol diffusion'
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10828
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.268
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2178
_reflns_number_total             2719
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.046
_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)+(0.0341P)²+0.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Restrained distances
 N21A-N22A \\sim N131-N132
 with sigma of 0.02
 C21A-C22A \\sim C131-C132
 with sigma of 0.02
 C133-N133 \\sim C23A-N23A
 with sigma of 0.02
 N23A-O22A \\sim N133-O132
 with sigma of 0.02
 C22A-C23A \\sim C132-C133
 with sigma of 0.02
 N132-C133 \\sim N22A-C23A
 with sigma of 0.02
 N21A-C21A \\sim N131-C131
 with sigma of 0.02
 N133-O131 \\sim N23A-O21A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N122) = Uanis(N22A)
Uanis(B101) = Uanis(B01A)
Uanis(N121) = Uanis(N21A)
Uanis(C121) = Uanis(C21A)
Uanis(C122) = Uanis(C22A)
Uanis(C123) = Uanis(C23A)
4. Rigid body (RIGU) restrains
 O22A, N23A, C23A, O21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H133)=Sof(B01A)=Sof(H01A)=Sof(O21A)=Sof(O22A)=Sof(N21A)=Sof(N22A)=
 Sof(N23A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=1-FVAR(1)
 Sof(O131)=Sof(O132)=Sof(N121)=Sof(N122)=Sof(N133)=Sof(C121)=Sof(H121)=
 Sof(C122)=Sof(H122)=Sof(C123)=Sof(H123)=Sof(B101)=Sof(H101)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 B01A(H01A), B101(H101)
6.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C113(H113), C131(H131), C132(H132), C133(H133),
 C121(H121), C122(H122), C123(H123), C21A(H21A), C22A(H22A)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.500000 0.500000 0.500000 0.01981(12) Uani 1 2 d S . P . .
N111 N 0.3138(2) 0.25990(18) 0.23525(16) 0.0207(3) Uani 1 1 d . . . . .
N112 N 0.2722(2) 0.35068(19) 0.33824(17) 0.0237(4) Uani 1 1 d . . . . .
N131 N 0.6128(2) 0.20468(18) 0.38073(16) 0.0211(3) Uani 1 1 d D . . . .
N132 N 0.6162(2) 0.28053(18) 0.50927(16) 0.0207(3) Uani 1 1 d D . . . .
C111 C 0.1541(3) 0.1820(2) 0.1389(2) 0.0233(4) Uani 1 1 d . . . . .
H111 H 0.146726 0.110917 0.057191 0.028 Uiso 1 1 calc R U . . .
C112 C 0.0037(3) 0.2224(2) 0.1783(2) 0.0274(5) Uani 1 1 d . . . . .
H112 H -0.126594 0.186542 0.130693 0.033 Uiso 1 1 calc R U . . .
C113 C 0.0846(3) 0.3277(3) 0.3037(2) 0.0282(5) Uani 1 1 d . . . . .
H113 H 0.015365 0.376664 0.357340 0.034 Uiso 1 1 calc R U . . .
C131 C 0.6912(3) 0.0799(2) 0.3972(2) 0.0241(4) Uani 1 1 d D . . . .
H131 H 0.705304 0.010183 0.322159 0.029 Uiso 1 1 calc R U . . .
C132 C 0.7473(3) 0.0699(2) 0.5404(2) 0.0256(4) Uani 1 1 d D . . . .
H132 H 0.805785 -0.005698 0.585031 0.031 Uiso 1 1 calc R U . . .
C133 C 0.6975(3) 0.1974(2) 0.60357(19) 0.0222(4) Uani 1 1 d D . . . .
H133 H 0.718925 0.223149 0.703786 0.027 Uiso 0.0632(19) 1 calc R U P A -1
B01A B 0.510(10) 0.226(8) 0.207(6) 0.0207(7) Uani 0.0632(19) 1 d . . P A -1
H01A H 0.503038 0.143274 0.127008 0.025 Uiso 0.0632(19) 1 calc R U P A -1
O131 O 0.7699(3) 0.14488(19) 0.83106(16) 0.0421(5) Uani 0.9368(19) 1 d D . P A
1
O132 O 0.6814(3) 0.3595(2) 0.79524(16) 0.0430(5) Uani 0.9368(19) 1 d D . P A 1
N121 N 0.6306(3) 0.4284(3) 0.2363(2) 0.0191(4) Uani 0.9368(19) 1 d . . P A 1
N122 N 0.6640(3) 0.5421(2) 0.3499(2) 0.0218(4) Uani 0.9368(19) 1 d . . P A 1
N133 N 0.7167(2) 0.2375(2) 0.75306(18) 0.0242(4) Uani 0.9368(19) 1 d D . P A 1
C121 C 0.7094(3) 0.4871(3) 0.1359(2) 0.0228(5) Uani 0.9368(19) 1 d . . P A 1
H121 H 0.705007 0.431105 0.046612 0.027 Uiso 0.9368(19) 1 calc R U P A 1
C122 C 0.7968(3) 0.6414(3) 0.1847(2) 0.0264(5) Uani 0.9368(19) 1 d . . P A 1
H122 H 0.864411 0.712812 0.137488 0.032 Uiso 0.9368(19) 1 calc R U P A 1
C123 C 0.7647(3) 0.6705(3) 0.3182(2) 0.0258(5) Uani 0.9368(19) 1 d . . P A 1
H123 H 0.808498 0.768489 0.378786 0.031 Uiso 0.9368(19) 1 calc R U P A 1
O21A O 0.866(4) 0.856(3) 0.226(2) 0.039(6) Uani 0.0632(19) 1 d D . P A -1
O22A O 0.807(3) 0.789(2) 0.426(2) 0.026(5) Uani 0.0632(19) 1 d D . P A -1
N21A N 0.606(5) 0.364(4) 0.212(3) 0.0191(4) Uani 0.0632(19) 1 d D . P A -1
N22A N 0.648(5) 0.499(4) 0.304(4) 0.0218(4) Uani 0.0632(19) 1 d D . P A -1
N23A N 0.808(4) 0.764(3) 0.299(2) 0.034(6) Uani 0.0632(19) 1 d D . P A -1
C21A C 0.673(4) 0.388(4) 0.094(3) 0.0228(5) Uani 0.0632(19) 1 d D . P A -1
H21A H 0.660759 0.311448 0.014924 0.027 Uiso 0.0632(19) 1 calc R U P A -1
C22A C 0.759(5) 0.544(4) 0.112(3) 0.0264(5) Uani 0.0632(19) 1 d D . P A -1
H22A H 0.814453 0.597621 0.047175 0.032 Uiso 0.0632(19) 1 calc R U P A -1
C23A C 0.751(5) 0.604(3) 0.243(3) 0.0258(5) Uani 0.0632(19) 1 d D . P A -1
B101 B 0.5215(5) 0.2615(4) 0.2394(3) 0.0207(7) Uani 0.9368(19) 1 d . . P A 1
H101 H 0.526870 0.189171 0.155877 0.025 Uiso 0.9368(19) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N112 2.1393(17) 2_666 ?
Fe01 N112 2.1393(17) . ?
Fe01 N132 2.2711(16) . ?
Fe01 N132 2.2711(16) 2_666 ?
Fe01 N122 2.1359(19) . ?
Fe01 N122 2.1359(19) 2_666 ?
Fe01 N22A 2.43(3) . ?
N111 N112 1.357(2) . ?
N111 C111 1.343(2) . ?
N111 B01A 1.63(7) . ?
N111 B101 1.543(4) . ?
N112 C113 1.332(2) . ?
N131 N132 1.357(2) . ?
N131 C131 1.349(2) . ?
N131 B01A 1.73(6) . ?
N131 B101 1.560(4) . ?
N132 C133 1.337(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.371(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.392(3) . ?
C113 H113 0.9500 . ?
C131 H131 0.9500 . ?
C131 C132 1.376(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.388(3) . ?
C133 H133 0.9500 . ?
C133 N133 1.434(2) . ?
B01A H01A 1.0000 . ?
B01A N121 1.80(7) . ?
B01A N21A 1.27(8) . ?
O131 N133 1.226(2) . ?
O132 N133 1.214(2) . ?
N121 N122 1.363(2) . ?
N121 C121 1.350(3) . ?
N121 N21A 0.57(3) . ?
N121 N22A 0.83(3) . ?
N121 C21A 1.52(3) . ?
N121 C22A 1.95(3) . ?
N121 C23A 1.62(2) . ?
N121 B101 1.542(4) . ?
N122 C123 1.335(3) . ?
N122 N21A 1.87(3) . ?
N122 N22A 0.53(3) . ?
N122 C23A 1.45(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.372(3) . ?
C121 N21A 1.56(3) . ?
C121 N22A 1.80(3) . ?
C121 C21A 0.89(3) . ?
C121 C22A 0.66(3) . ?
C121 C23A 1.33(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.390(3) . ?
C122 O21A 1.84(2) . ?
C122 N23A 1.45(2) . ?
C122 C22A 1.01(3) . ?
C122 C23A 0.80(3) . ?
C123 H123 0.9500 . ?
C123 O22A 1.345(19) . ?
C123 N22A 1.56(3) . ?
C123 N23A 0.88(2) . ?
C123 C23A 0.86(3) . ?
O21A N23A 1.215(18) . ?
O22A N23A 1.242(17) . ?
N21A N22A 1.352(19) . ?
N21A C21A 1.381(19) . ?
N21A B101 1.09(3) . ?
N22A C23A 1.355(19) . ?
N23A C23A 1.401(19) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.37(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.36(2) . ?
B101 H101 1.0000 . ?

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
N112 Fe01 N112 180.00(7) 2_666 . ?
N112 Fe01 N132 96.88(6) 2_666 . ?
N112 Fe01 N132 83.12(6) . . ?
N112 Fe01 N132 83.12(6) 2_666 2_666 ?
N112 Fe01 N132 96.88(6) . 2_666 ?
N112 Fe01 N22A 99.2(8) 2_666 . ?
N112 Fe01 N22A 80.8(8) . . ?
N132 Fe01 N132 180.00(8) 2_666 . ?
N132 Fe01 N22A 76.7(8) . . ?
N132 Fe01 N22A 103.3(8) 2_666 . ?
N122 Fe01 N112 88.93(7) . 2_666 ?
N122 Fe01 N112 91.07(7) 2_666 2_666 ?
N122 Fe01 N112 91.07(7) . . ?
N122 Fe01 N112 88.93(7) 2_666 . ?
N122 Fe01 N132 97.46(7) . 2_666 ?
N122 Fe01 N132 82.54(7) 2_666 2_666 ?
N122 Fe01 N132 82.54(7) . . ?
N122 Fe01 N132 97.46(7) 2_666 . ?
N122 Fe01 N122 180.0 2_666 . ?
N122 Fe01 N22A 11.3(7) . . ?
N122 Fe01 N22A 168.7(8) 2_666 . ?
N112 N111 B01A 134(2) . . ?
N112 N111 B101 120.04(15) . . ?
C111 N111 N112 110.05(15) . . ?
C111 N111 B01A 116(2) . . ?
C111 N111 B101 129.89(16) . . ?
B101 N111 B01A 14(2) . . ?
N111 N112 Fe01 118.53(11) . . ?
C113 N112 Fe01 135.27(14) . . ?
C113 N112 N111 106.03(16) . . ?
N132 N131 B01A 133(2) . . ?
N132 N131 B101 120.86(16) . . ?
C131 N131 N132 110.67(15) . . ?
C131 N131 B01A 116(2) . . ?
C131 N131 B101 128.44(17) . . ?
B101 N131 B01A 13(2) . . ?
N131 N132 Fe01 114.93(11) . . ?
C133 N132 Fe01 140.79(13) . . ?
C133 N132 N131 104.23(15) . . ?
N111 C111 H111 125.8 . . ?
N111 C111 C112 108.50(17) . . ?
C112 C111 H111 125.8 . . ?
C111 C112 H112 127.7 . . ?
C111 C112 C113 104.59(18) . . ?
C113 C112 H112 127.7 . . ?
N112 C113 C112 110.84(18) . . ?
N112 C113 H113 124.6 . . ?
C112 C113 H113 124.6 . . ?
N131 C131 H131 125.5 . . ?
N131 C131 C132 108.94(17) . . ?
C132 C131 H131 125.5 . . ?
C131 C132 H132 128.5 . . ?
C131 C132 C133 102.90(17) . . ?
C133 C132 H132 128.5 . . ?
N132 C133 C132 113.25(17) . . ?
N132 C133 H133 123.4 . . ?
N132 C133 N133 120.63(17) . . ?
C132 C133 H133 123.4 . . ?
C132 C133 N133 126.03(17) . . ?
N133 C133 H133 4.0 . . ?
N111 B01A N131 96(3) . . ?
N111 B01A H01A 119.2 . . ?
N111 B01A N121 95(3) . . ?
N131 B01A H01A 119.2 . . ?
N131 B01A N121 91(3) . . ?
N121 B01A H01A 127.8 . . ?
N21A B01A N111 102(4) . . ?
N21A B01A N131 96(4) . . ?
N21A B01A H01A 119.2 . . ?
N21A B01A N121 8.6(14) . . ?
B01A N121 C22A 128(2) . . ?
N122 N121 B01A 130.7(19) . . ?
N122 N121 C21A 144.9(12) . . ?
N122 N121 C22A 100.8(9) . . ?
N122 N121 C23A 57.3(11) . . ?
N122 N121 B101 119.86(17) . . ?
C121 N121 B01A 119.5(18) . . ?
C121 N121 N122 109.7(2) . . ?
C121 N121 C21A 35.4(11) . . ?
C121 N121 C22A 9.0(9) . . ?
C121 N121 C23A 52.5(11) . . ?
C121 N121 B101 130.4(2) . . ?
N21A N121 B01A 20(3) . . ?
N21A N121 N122 149(3) . . ?
N21A N121 C121 100(3) . . ?
N21A N121 N22A 150(3) . . ?
N21A N121 C21A 65(3) . . ?
N21A N121 C22A 109(3) . . ?
N21A N121 C23A 152(3) . . ?
N21A N121 B101 30(3) . . ?
N22A N121 B01A 131(3) . . ?
N22A N121 N122 2(3) . . ?
N22A N121 C121 109(2) . . ?
N22A N121 C21A 145(2) . . ?
N22A N121 C22A 100.4(19) . . ?
N22A N121 C23A 56.9(17) . . ?
N22A N121 B101 120(2) . . ?
C21A N121 B01A 84(2) . . ?
C21A N121 C22A 44.3(9) . . ?
C21A N121 C23A 87.7(14) . . ?
C21A N121 B101 95.0(12) . . ?
C23A N121 B01A 172(2) . . ?
C23A N121 C22A 43.5(9) . . ?
B101 N121 B01A 10.9(19) . . ?
B101 N121 C22A 139.3(9) . . ?
B101 N121 C23A 176.5(12) . . ?
N121 N122 Fe01 117.49(13) . . ?
N121 N122 N21A 8.9(9) . . ?
N121 N122 C23A 70.2(10) . . ?
C123 N122 Fe01 134.15(16) . . ?
C123 N122 N121 106.11(18) . . ?
C123 N122 N21A 114.8(9) . . ?
C123 N122 C23A 35.9(10) . . ?
N21A N122 Fe01 109.4(8) . . ?
N22A N122 Fe01 117(3) . . ?
N22A N122 N121 3(4) . . ?
N22A N122 C123 106(3) . . ?
N22A N122 N21A 10(3) . . ?
N22A N122 C23A 70(3) . . ?
C23A N122 Fe01 165.0(12) . . ?
C23A N122 N21A 78.9(13) . . ?
O131 N133 C133 116.93(18) . . ?
O132 N133 C133 119.10(17) . . ?
O132 N133 O131 123.97(18) . . ?
N121 C121 H121 125.8 . . ?
N121 C121 C122 108.4(2) . . ?
N121 C121 N21A 21.0(11) . . ?
N121 C121 N22A 25.7(9) . . ?
C122 C121 H121 125.8 . . ?
C122 C121 N21A 129.3(11) . . ?
C122 C121 N22A 82.7(9) . . ?
N21A C121 H121 104.9 . . ?
N21A C121 N22A 46.7(8) . . ?
N22A C121 H121 151.5 . . ?
C21A C121 N121 82.9(15) . . ?
C21A C121 H121 43.4 . . ?
C21A C121 C122 167.2(16) . . ?
C21A C121 N21A 61.8(16) . . ?
C21A C121 N22A 108.5(17) . . ?
C21A C121 C23A 156(2) . . ?
C22A C121 N121 152(3) . . ?
C22A C121 H121 81.8 . . ?
C22A C121 C122 44(3) . . ?
C22A C121 N21A 172(3) . . ?
C22A C121 N22A 127(3) . . ?
C22A C121 C21A 124(3) . . ?
C22A C121 C23A 78(2) . . ?
C23A C121 N121 74.1(12) . . ?
C23A C121 H121 160.1 . . ?
C23A C121 C122 34.3(12) . . ?
C23A C121 N21A 95.0(16) . . ?
C23A C121 N22A 48.4(11) . . ?
C121 C122 H122 127.5 . . ?
C121 C122 C123 104.9(2) . . ?
C121 C122 O21A 167.5(8) . . ?
C121 C122 N23A 139.5(9) . . ?
C123 C122 H122 127.5 . . ?
C123 C122 O21A 77.1(6) . . ?
C123 C122 N23A 35.8(8) . . ?
O21A C122 H122 51.9 . . ?
N23A C122 H122 92.4 . . ?
N23A C122 O21A 41.3(8) . . ?
C22A C122 C121 26.8(18) . . ?
C22A C122 H122 100.7 . . ?
C22A C122 C123 131.7(18) . . ?
C22A C122 O21A 149.4(19) . . ?
C22A C122 N23A 165(2) . . ?
C23A C122 C121 70.1(18) . . ?
C23A C122 H122 162.3 . . ?
C23A C122 C123 34.8(17) . . ?
C23A C122 O21A 111.3(18) . . ?
C23A C122 N23A 70.3(16) . . ?
C23A C122 C22A 97(2) . . ?
N122 C123 C122 110.8(2) . . ?
N122 C123 H123 124.6 . . ?
N122 C123 O22A 110.3(8) . . ?
N122 C123 N22A 19.2(12) . . ?
C122 C123 H123 124.6 . . ?
C122 C123 N22A 91.6(13) . . ?
O22A C123 C122 138.9(8) . . ?
O22A C123 H123 14.3 . . ?
O22A C123 N22A 129.5(15) . . ?
N22A C123 H123 143.8 . . ?
N23A C123 N122 166(2) . . ?
N23A C123 C122 76.0(13) . . ?
N23A C123 H123 50.0 . . ?
N23A C123 O22A 64.0(13) . . ?
N23A C123 N22A 162(2) . . ?
C23A C123 N122 79.0(18) . . ?
C23A C123 C122 31.8(18) . . ?
C23A C123 H123 156.4 . . ?
C23A C123 O22A 171(2) . . ?
C23A C123 N22A 59.8(18) . . ?
C23A C123 N23A 107(2) . . ?
N23A O21A C122 52.0(13) . . ?
N23A O22A C123 39.3(11) . . ?
B01A N21A N122 131(3) . . ?
B01A N21A C121 149(3) . . ?
B01A N21A N22A 135(3) . . ?
B01A N21A C21A 114(3) . . ?
N121 N21A B01A 152(5) . . ?
N121 N21A N122 22(2) . . ?
N121 N21A C121 59(2) . . ?
N121 N21A N22A 18(2) . . ?
N121 N21A C21A 93(3) . . ?
N121 N21A B101 135(4) . . ?
C121 N21A N122 80.0(14) . . ?
N22A N21A N122 4.1(14) . . ?
N22A N21A C121 76(2) . . ?
N22A N21A C21A 111(3) . . ?
C21A N21A N122 114(2) . . ?
C21A N21A C121 34.6(15) . . ?
B101 N21A B01A 18(3) . . ?
B101 N21A N122 113.5(19) . . ?
B101 N21A C121 166(3) . . ?
B101 N21A N22A 117(2) . . ?
B101 N21A C21A 132(3) . . ?
N121 N22A Fe01 129(2) . . ?
N121 N22A C121 44.9(17) . . ?
N121 N22A C123 126(3) . . ?
N121 N22A N21A 12.2(14) . . ?
N121 N22A C23A 92(3) . . ?
N122 N22A Fe01 51(3) . . ?
N122 N22A N121 176(7) . . ?
N122 N22A C121 136(4) . . ?
N122 N22A C123 55(3) . . ?
N122 N22A N21A 166(5) . . ?
N122 N22A C23A 89(4) . . ?
C121 N22A Fe01 168(2) . . ?
C123 N22A Fe01 105.0(17) . . ?
C123 N22A C121 80.8(13) . . ?
N21A N22A Fe01 117(2) . . ?
N21A N22A C121 57.0(18) . . ?
N21A N22A C123 138(3) . . ?
N21A N22A C23A 104(3) . . ?
C23A N22A Fe01 138(2) . . ?
C23A N22A C121 47.3(14) . . ?
C23A N22A C123 33.5(14) . . ?
C123 N23A C122 68.2(14) . . ?
C123 N23A O21A 155(3) . . ?
C123 N23A O22A 76.7(17) . . ?
C123 N23A C23A 36.1(15) . . ?
O21A N23A C122 86.7(17) . . ?
O21A N23A O22A 128(2) . . ?
O21A N23A C23A 119(2) . . ?
O22A N23A C122 144(2) . . ?
O22A N23A C23A 113(2) . . ?
C23A N23A C122 32.4(13) . . ?
N121 C21A H21A 148.5 . . ?
C121 C21A N121 61.7(16) . . ?
C121 C21A N21A 84(2) . . ?
C121 C21A H21A 149.7 . . ?
C121 C21A C22A 23.2(15) . . ?
N21A C21A N121 21.9(14) . . ?
N21A C21A H21A 126.6 . . ?
C22A C21A N121 85(2) . . ?
C22A C21A N21A 107(3) . . ?
C22A C21A H21A 126.6 . . ?
N121 C22A H22A 176.2 . . ?
C121 C22A N121 18.7(18) . . ?
C121 C22A C122 109(4) . . ?
C121 C22A C21A 32(2) . . ?
C121 C22A H22A 158.8 . . ?
C121 C22A C23A 74(3) . . ?
C122 C22A N121 90.5(19) . . ?
C122 C22A C21A 141(3) . . ?
C122 C22A H22A 91.6 . . ?
C122 C22A C23A 35.7(15) . . ?
C21A C22A N121 50.8(16) . . ?
C21A C22A H22A 127.2 . . ?
C23A C22A N121 54.9(15) . . ?
C23A C22A C21A 106(3) . . ?
C23A C22A H22A 127.2 . . ?
N122 C23A N121 52.5(9) . . ?
C121 C23A N121 53.5(9) . . ?
C121 C23A N122 106.0(16) . . ?
C121 C23A N22A 84(2) . . ?
C121 C23A N23A 152(3) . . ?
C121 C23A C22A 28.2(14) . . ?
C122 C23A N121 129(3) . . ?
C122 C23A N122 178(3) . . ?
C122 C23A C121 76(2) . . ?
C122 C23A C123 113(3) . . ?
C122 C23A N22A 160(3) . . ?
C122 C23A N23A 77.3(19) . . ?
C122 C23A C22A 47(2) . . ?
C123 C23A N121 118(3) . . ?
C123 C23A N122 65.0(18) . . ?
C123 C23A C121 171(3) . . ?
C123 C23A N22A 87(3) . . ?
C123 C23A N23A 36.6(12) . . ?
C123 C23A C22A 161(3) . . ?
N22A C23A N121 30.9(16) . . ?
N22A C23A N122 21.7(15) . . ?
N22A C23A N23A 122(3) . . ?
N22A C23A C22A 112(3) . . ?
N23A C23A N121 152(2) . . ?
N23A C23A N122 101(2) . . ?
C22A C23A N121 81.6(19) . . ?
C22A C23A N122 134(2) . . ?
C22A C23A N23A 124(3) . . ?
N111 B101 N131 108.1(2) . . ?
N111 B101 H101 109.7 . . ?
N131 B101 H101 109.7 . . ?
N121 B101 N111 110.5(2) . . ?
N121 B101 N131 109.2(2) . . ?
N121 B101 H101 109.7 . . ?
N21A B101 N111 118.1(18) . . ?
N21A B101 N131 115.9(18) . . ?
N21A B101 N121 15.2(15) . . ?
N21A B101 H101 94.5 . . ?

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
Fe01 N112 C113 C112 175.04(14) . . . . ?
Fe01 N132 C133 C132 -177.05(14) . . . . ?
Fe01 N132 C133 N133 6.3(3) . . . . ?
Fe01 N122 C123 C122 -161.65(17) . . . . ?
Fe01 N122 C123 O22A 19.2(10) . . . . ?
Fe01 N122 C123 N22A -159(5) . . . . ?
Fe01 N122 C123 N23A -43(6) . . . . ?
Fe01 N122 C123 C23A -163(2) . . . . ?
Fe01 N122 N21A B01A -10(5) . . . . ?
Fe01 N122 N21A N121 155(7) . . . . ?
Fe01 N122 N21A C121 164.7(8) . . . . ?
Fe01 N122 N21A N22A 142(25) . . . . ?
Fe01 N122 N21A C21A 167(2) . . . . ?
Fe01 N122 N21A B101 -11(3) . . . . ?
Fe01 N122 N22A C121 167(4) . . . . ?
Fe01 N122 N22A C123 163(4) . . . . ?
Fe01 N122 N22A N21A -41(27) . . . . ?
Fe01 N122 N22A C23A 165.5(16) . . . . ?
Fe01 N122 C23A N121 -123(4) . . . . ?
Fe01 N122 C23A C121 -123(3) . . . . ?
Fe01 N122 C23A C123 56(6) . . . . ?
Fe01 N122 C23A N22A -121(6) . . . . ?
Fe01 N122 C23A N23A 48(6) . . . . ?
Fe01 N122 C23A C22A -123(4) . . . . ?
Fe01 N22A C23A N121 -167(6) . . . . ?
Fe01 N22A C23A N122 17(2) . . . . ?
Fe01 N22A C23A C121 -165(3) . . . . ?
Fe01 N22A C23A C122 -158(9) . . . . ?
Fe01 N22A C23A C123 14(5) . . . . ?
Fe01 N22A C23A N23A 4(6) . . . . ?
Fe01 N22A C23A C22A -165(3) . . . . ?
N111 N112 C113 C112 -0.1(2) . . . . ?
N111 C111 C112 C113 -0.3(2) . . . . ?
N111 B01A N121 N122 55(4) . . . . ?
N111 B01A N121 C121 -126.4(18) . . . . ?
N111 B01A N121 N21A -141(13) . . . . ?
N111 B01A N121 N22A 53(5) . . . . ?
N111 B01A N121 C21A -129(3) . . . . ?
N111 B01A N121 C22A -127(2) . . . . ?
N111 B01A N121 B101 56(10) . . . . ?
N111 B01A N21A N121 40(13) . . . . ?
N111 B01A N21A N122 52(6) . . . . ?
N111 B01A N21A C121 -119(6) . . . . ?
N111 B01A N21A N22A 49(7) . . . . ?
N111 B01A N21A C21A -126(3) . . . . ?
N111 B01A N21A B101 55(9) . . . . ?
N112 N111 C111 C112 0.3(2) . . . . ?
N112 N111 B01A N131 44(5) . . . . ?
N112 N111 B01A N121 -48(4) . . . . ?
N112 N111 B01A N21A -53(5) . . . . ?
N112 N111 B101 N131 60.9(3) . . . . ?
N112 N111 B101 N121 -58.5(3) . . . . ?
N112 N111 B101 N21A -73.0(18) . . . . ?
N131 N132 C133 C132 0.1(2) . . . . ?
N131 N132 C133 N133 -176.54(16) . . . . ?
N131 C131 C132 C133 -0.6(2) . . . . ?
N131 B01A N121 N122 -42(4) . . . . ?
N131 B01A N121 C121 137.0(14) . . . . ?
N131 B01A N121 N21A 123(13) . . . . ?
N131 B01A N121 N22A -44(5) . . . . ?
N131 B01A N121 C21A 134(3) . . . . ?
N131 B01A N121 C22A 136(2) . . . . ?
N131 B01A N121 B101 -41(10) . . . . ?
N131 B01A N21A N121 -58(13) . . . . ?
N131 B01A N21A N122 -46(6) . . . . ?
N131 B01A N21A C121 143(6) . . . . ?
N131 B01A N21A N22A -49(7) . . . . ?
N131 B01A N21A C21A 136(3) . . . . ?
N131 B01A N21A B101 -43(8) . . . . ?
N132 N131 C131 C132 0.7(2) . . . . ?
N132 N131 B01A N111 -39(4) . . . . ?
N132 N131 B01A N121 56(4) . . . . ?
N132 N131 B01A N21A 64(5) . . . . ?
N132 N131 B101 N111 -58.0(3) . . . . ?
N132 N131 B101 N121 62.3(3) . . . . ?
N132 N131 B101 N21A 77.1(18) . . . . ?
N132 C133 N133 O131 170.85(18) . . . . ?
N132 C133 N133 O132 -9.7(3) . . . . ?
C111 N111 N112 Fe01 -176.22(12) . . . . ?
C111 N111 N112 C113 -0.1(2) . . . . ?
C111 N111 B01A N131 -134.8(17) . . . . ?
C111 N111 B01A N121 133.1(15) . . . . ?
C111 N111 B01A N21A 128(3) . . . . ?
C111 N111 B101 N131 -121.1(2) . . . . ?
C111 N111 B101 N121 119.5(2) . . . . ?
C111 N111 B101 N21A 104.9(18) . . . . ?
C111 C112 C113 N112 0.2(2) . . . . ?
C131 N131 N132 Fe01 177.55(12) . . . . ?
C131 N131 N132 C133 -0.4(2) . . . . ?
C131 N131 B01A N111 133.2(19) . . . . ?
C131 N131 B01A N121 -131.3(15) . . . . ?
C131 N131 B01A N21A -124(3) . . . . ?
C131 N131 B101 N111 120.0(2) . . . . ?
C131 N131 B101 N121 -119.7(2) . . . . ?
C131 N131 B101 N21A -104.9(18) . . . . ?
C131 C132 C133 N132 0.3(2) . . . . ?
C131 C132 C133 N133 176.70(18) . . . . ?
C132 C133 N133 O131 -5.3(3) . . . . ?
C132 C133 N133 O132 174.2(2) . . . . ?
B01A N111 N112 Fe01 5(3) . . . . ?
B01A N111 N112 C113 -179(3) . . . . ?
B01A N111 C111 C112 180(3) . . . . ?
B01A N111 B101 N131 -112(10) . . . . ?
B01A N111 B101 N121 129(10) . . . . ?
B01A N111 B101 N21A 114(11) . . . . ?
B01A N131 N132 Fe01 -10(3) . . . . ?
B01A N131 N132 C133 172(3) . . . . ?
B01A N131 C131 C132 -173(3) . . . . ?
B01A N131 B101 N111 103(11) . . . . ?
B01A N131 B101 N121 -137(11) . . . . ?
B01A N131 B101 N21A -122(11) . . . . ?
B01A N121 N122 Fe01 -16(3) . . . . ?
B01A N121 N122 C123 178(3) . . . . ?
B01A N121 N122 N21A 10(8) . . . . ?
B01A N121 N122 N22A -105(74) . . . . ?
B01A N121 N122 C23A 178(3) . . . . ?
B01A N121 C121 C122 -178(2) . . . . ?
B01A N121 C121 N21A -5(4) . . . . ?
B01A N121 C121 N22A 179(4) . . . . ?
B01A N121 C121 C21A -5(3) . . . . ?
B01A N121 C121 C22A -176(8) . . . . ?
B01A N121 C121 C23A -178(3) . . . . ?
B01A N121 N21A N122 -24(17) . . . . ?
B01A N121 N21A C121 167(11) . . . . ?
B01A N121 N21A N22A -21(17) . . . . ?
B01A N121 N21A C21A 167(13) . . . . ?
B01A N121 N21A B101 -6(8) . . . . ?
B01A N121 N22A Fe01 -13(7) . . . . ?
B01A N121 N22A C121 -179(5) . . . . ?
B01A N121 N22A C123 178(3) . . . . ?
B01A N121 N22A N21A 9(8) . . . . ?
B01A N121 N22A C23A 178(3) . . . . ?
B01A N121 C21A C121 176(3) . . . . ?
B01A N121 C21A N21A -4(5) . . . . ?
B01A N121 C21A C22A 178(3) . . . . ?
B01A N121 B101 N111 -111(12) . . . . ?
B01A N121 B101 N131 130(12) . . . . ?
B01A N121 B101 N21A 11(14) . . . . ?
B01A N21A N22A Fe01 -5(8) . . . . ?
B01A N21A N22A N121 -166(12) . . . . ?
B01A N21A N22A N122 30(29) . . . . ?
B01A N21A N22A C121 -173(7) . . . . ?
B01A N21A N22A C123 180(5) . . . . ?
B01A N21A N22A C23A -178(6) . . . . ?
B01A N21A C21A N121 173(7) . . . . ?
B01A N21A C21A C121 174(4) . . . . ?
B01A N21A C21A C22A 176(4) . . . . ?
B01A N21A B101 N111 -107(11) . . . . ?
B01A N21A B101 N131 123(11) . . . . ?
B01A N21A B101 N121 -170(12) . . . . ?
N121 B01A N21A N122 12(8) . . . . ?
N121 B01A N21A C121 -159(19) . . . . ?
N121 B01A N21A N22A 9(7) . . . . ?
N121 B01A N21A C21A -166(15) . . . . ?
N121 B01A N21A B101 15(18) . . . . ?
N121 N122 C123 C122 0.2(2) . . . . ?
N121 N122 C123 O22A -179.0(10) . . . . ?
N121 N122 C123 N22A 3(5) . . . . ?
N121 N122 C123 N23A 119(6) . . . . ?
N121 N122 C123 C23A -1(2) . . . . ?
N121 N122 N21A B01A -165(11) . . . . ?
N121 N122 N21A C121 10(6) . . . . ?
N121 N122 N21A N22A -13(24) . . . . ?
N121 N122 N21A C21A 12(5) . . . . ?
N121 N122 N21A B101 -166(9) . . . . ?
N121 N122 N22A Fe01 93(75) . . . . ?
N121 N122 N22A C121 -100(77) . . . . ?
N121 N122 N22A C123 -104(74) . . . . ?
N121 N122 N22A N21A 52(62) . . . . ?
N121 N122 N22A C23A -102(75) . . . . ?
N121 N122 C23A C121 0.8(14) . . . . ?
N121 N122 C23A C123 179(2) . . . . ?
N121 N122 C23A N22A 3(5) . . . . ?
N121 N122 C23A N23A 172(3) . . . . ?
N121 N122 C23A C22A 1(4) . . . . ?
N121 C121 C122 C123 -0.3(2) . . . . ?
N121 C121 C122 O21A -98(3) . . . . ?
N121 C121 C122 N23A -11.3(19) . . . . ?
N121 C121 C122 C22A 178(5) . . . . ?
N121 C121 C122 C23A 1(3) . . . . ?
N121 C121 N21A B01A 168(10) . . . . ?
N121 C121 N21A N122 -4(3) . . . . ?
N121 C121 N21A N22A -3(3) . . . . ?
N121 C121 N21A C21A 180(5) . . . . ?
N121 C121 N21A B101 161(16) . . . . ?
N121 C121 N22A Fe01 -62(7) . . . . ?
N121 C121 N22A N122 174(10) . . . . ?
N121 C121 N22A C123 177(4) . . . . ?
N121 C121 N22A N21A 2(2) . . . . ?
N121 C121 N22A C23A 177(4) . . . . ?
N121 C121 C21A N21A -0.1(17) . . . . ?
N121 C121 C21A C22A -175(4) . . . . ?
N121 C121 C22A C122 -4(10) . . . . ?
N121 C121 C22A C21A 169(9) . . . . ?
N121 C121 C22A C23A -2(7) . . . . ?
N121 C121 C23A N122 -0.8(14) . . . . ?
N121 C121 C23A C122 -179(3) . . . . ?
N121 C121 C23A N22A -1.5(19) . . . . ?
N121 C121 C23A N23A -162(7) . . . . ?
N121 C121 C23A C22A 179(3) . . . . ?
N121 N21A N22A Fe01 161(9) . . . . ?
N121 N21A N22A N122 -164(29) . . . . ?
N121 N21A N22A C121 -7(7) . . . . ?
N121 N21A N22A C123 -14(9) . . . . ?
N121 N21A N22A C23A -11(8) . . . . ?
N121 N21A C21A C121 0(4) . . . . ?
N121 N21A C21A C22A 2(5) . . . . ?
N121 N21A B101 N111 64(7) . . . . ?
N121 N21A B101 N131 -67(7) . . . . ?
N121 N22A C23A N122 -176(7) . . . . ?
N121 N22A C23A C121 2(3) . . . . ?
N121 N22A C23A C122 9(13) . . . . ?
N121 N22A C23A C123 -179(4) . . . . ?
N121 N22A C23A N23A 171(3) . . . . ?
N121 N22A C23A C22A 3(5) . . . . ?
N121 C21A C22A C121 -4(4) . . . . ?
N121 C21A C22A C122 6(6) . . . . ?
N121 C21A C22A C23A 4(3) . . . . ?
N121 C22A C23A N122 -1(3) . . . . ?
N121 C22A C23A C121 -1(3) . . . . ?
N121 C22A C23A C122 -178(3) . . . . ?
N121 C22A C23A C123 -176(13) . . . . ?
N121 C22A C23A N22A -1(2) . . . . ?
N121 C22A C23A N23A -170(4) . . . . ?
N122 N121 C121 C122 0.4(2) . . . . ?
N122 N121 C121 N21A 174(4) . . . . ?
N122 N121 C121 N22A -2(3) . . . . ?
N122 N121 C121 C21A 174(2) . . . . ?
N122 N121 C121 C22A 3(7) . . . . ?
N122 N121 C121 C23A 0.9(15) . . . . ?
N122 N121 N21A B01A 24(17) . . . . ?
N122 N121 N21A C121 -169(7) . . . . ?
N122 N121 N21A N22A 3(6) . . . . ?
N122 N121 N21A C21A -169(5) . . . . ?
N122 N121 N21A B101 18(12) . . . . ?
N122 N121 N22A Fe01 -90(74) . . . . ?
N122 N121 N22A C121 104(74) . . . . ?
N122 N121 N22A C123 101(76) . . . . ?
N122 N121 N22A N21A -68(76) . . . . ?
N122 N121 N22A C23A 101(75) . . . . ?
N122 N121 C21A C121 -10(3) . . . . ?
N122 N121 C21A N21A 170(4) . . . . ?
N122 N121 C21A C22A -8(3) . . . . ?
N122 N121 C23A C121 -179.0(17) . . . . ?
N122 N121 C23A C122 -178(5) . . . . ?
N122 N121 C23A C123 -1(2) . . . . ?
N122 N121 C23A N22A -2(3) . . . . ?
N122 N121 C23A N23A -18(5) . . . . ?
N122 N121 C23A C22A -180(3) . . . . ?
N122 N121 B101 N111 67.8(3) . . . . ?
N122 N121 B101 N131 -50.9(3) . . . . ?
N122 N121 B101 N21A -170(7) . . . . ?
N122 C123 O22A N23A -167(2) . . . . ?
N122 C123 N22A Fe01 13(3) . . . . ?
N122 C123 N22A N121 -175(9) . . . . ?
N122 C123 N22A C121 -177(5) . . . . ?
N122 C123 N22A N21A -171(9) . . . . ?
N122 C123 N22A C23A -176(6) . . . . ?
N122 C123 N23A C122 -122(6) . . . . ?
N122 C123 N23A O21A -121(7) . . . . ?
N122 C123 N23A O22A 68(7) . . . . ?
N122 C123 N23A C23A -116(7) . . . . ?
N122 C123 C23A N121 1(2) . . . . ?
N122 C123 C23A C122 178(4) . . . . ?
N122 C123 C23A N22A 1(2) . . . . ?
N122 C123 C23A N23A 168(2) . . . . ?
N122 C123 C23A C22A 177(12) . . . . ?
N122 N21A N22A Fe01 -35(23) . . . . ?
N122 N21A N22A N121 164(29) . . . . ?
N122 N21A N22A C121 157(25) . . . . ?
N122 N21A N22A C123 150(30) . . . . ?
N122 N21A N22A C23A 153(28) . . . . ?
N122 N21A C21A N121 -5(2) . . . . ?
N122 N21A C21A C121 -4(3) . . . . ?
N122 N21A C21A C22A -2(4) . . . . ?
N122 N21A B101 N111 71(2) . . . . ?
N122 N21A B101 N131 -60(2) . . . . ?
N122 N21A B101 N121 7(5) . . . . ?
N122 N22A C23A N121 176(7) . . . . ?
N122 N22A C23A C121 178(5) . . . . ?
N122 N22A C23A C122 -175(11) . . . . ?
N122 N22A C23A C123 -3(5) . . . . ?
N122 N22A C23A N23A -13(6) . . . . ?
N122 N22A C23A C22A 178(5) . . . . ?
C121 N121 N122 Fe01 165.05(14) . . . . ?
C121 N121 N122 C123 -0.3(2) . . . . ?
C121 N121 N122 N21A -168(7) . . . . ?
C121 N121 N122 N22A 77(74) . . . . ?
C121 N121 N122 C23A -0.8(14) . . . . ?
C121 N121 N21A B01A -167(11) . . . . ?
C121 N121 N21A N122 169(7) . . . . ?
C121 N121 N21A N22A 172(8) . . . . ?
C121 N121 N21A C21A 0(3) . . . . ?
C121 N121 N21A B101 -173(5) . . . . ?
C121 N121 N22A Fe01 167(2) . . . . ?
C121 N121 N22A C123 -3(5) . . . . ?
C121 N121 N22A N21A -172(8) . . . . ?
C121 N121 N22A C23A -2(3) . . . . ?
C121 N121 C21A N21A 180(4) . . . . ?
C121 N121 C21A C22A 2.0(17) . . . . ?
C121 N121 C23A N122 179.0(17) . . . . ?
C121 N121 C23A C122 1(3) . . . . ?
C121 N121 C23A C123 178(4) . . . . ?
C121 N121 C23A N22A 177(4) . . . . ?
C121 N121 C23A N23A 161(7) . . . . ?
C121 N121 C23A C22A -0.5(16) . . . . ?
C121 N121 B101 N111 -114.0(2) . . . . ?
C121 N121 B101 N131 127.2(2) . . . . ?
C121 N121 B101 N21A 8(7) . . . . ?
C121 C122 C123 N122 0.1(2) . . . . ?
C121 C122 C123 O22A 178.9(14) . . . . ?
C121 C122 C123 N22A -0.8(15) . . . . ?
C121 C122 C123 N23A -168(2) . . . . ?
C121 C122 C123 C23A 2(4) . . . . ?
C121 C122 O21A N23A 101(4) . . . . ?
C121 C122 N23A C123 19(3) . . . . ?
C121 C122 N23A O21A -160.8(13) . . . . ?
C121 C122 N23A O22A 35(6) . . . . ?
C121 C122 N23A C23A 12(3) . . . . ?
C121 C122 C22A N121 -1(3) . . . . ?
C121 C122 C22A C21A -6(2) . . . . ?
C121 C122 C22A C23A -3(5) . . . . ?
C121 C122 C23A N121 -1(3) . . . . ?
C121 C122 C23A C123 -178(4) . . . . ?
C121 C122 C23A N22A -7(11) . . . . ?
C121 C122 C23A N23A -172(2) . . . . ?
C121 C122 C23A C22A 1(2) . . . . ?
C121 N21A N22A Fe01 168(2) . . . . ?
C121 N21A N22A N121 7(7) . . . . ?
C121 N21A N22A N122 -157(25) . . . . ?
C121 N21A N22A C123 -7(5) . . . . ?
C121 N21A N22A C23A -4(3) . . . . ?
C121 N21A C21A N121 0(4) . . . . ?
C121 N21A C21A C22A 2.1(18) . . . . ?
C121 N21A B101 N111 -93(12) . . . . ?
C121 N21A B101 N131 137(12) . . . . ?
C121 N21A B101 N121 -156(19) . . . . ?
C121 N22A C23A N121 -2(3) . . . . ?
C121 N22A C23A N122 -178(5) . . . . ?
C121 N22A C23A C122 7(11) . . . . ?
C121 N22A C23A C123 179(3) . . . . ?
C121 N22A C23A N23A 169(4) . . . . ?
C121 N22A C23A C22A 0(2) . . . . ?
C121 C21A C22A N121 4(4) . . . . ?
C121 C21A C22A C122 11(4) . . . . ?
C121 C21A C22A C23A 9(3) . . . . ?
C121 C22A C23A N121 1(3) . . . . ?
C121 C22A C23A N122 0(5) . . . . ?
C121 C22A C23A C122 -177(5) . . . . ?
C121 C22A C23A C123 -176(12) . . . . ?
C121 C22A C23A N22A 0(4) . . . . ?
C121 C22A C23A N23A -169(4) . . . . ?
C122 C121 N21A B01A 176(7) . . . . ?
C122 C121 N21A N121 8(4) . . . . ?
C122 C121 N21A N122 3.7(19) . . . . ?
C122 C121 N21A N22A 5(3) . . . . ?
C122 C121 N21A C21A -172(2) . . . . ?
C122 C121 N21A B101 168(11) . . . . ?
C122 C121 N22A Fe01 120(9) . . . . ?
C122 C121 N22A N121 -178(3) . . . . ?
C122 C121 N22A N122 -4(8) . . . . ?
C122 C121 N22A C123 -0.6(11) . . . . ?
C122 C121 N22A N21A -176(2) . . . . ?
C122 C121 N22A C23A -1(2) . . . . ?
C122 C121 C21A N121 152(8) . . . . ?
C122 C121 C21A N21A 152(8) . . . . ?
C122 C121 C21A C22A -23(8) . . . . ?
C122 C121 C22A N121 4(10) . . . . ?
C122 C121 C22A C21A 173(3) . . . . ?
C122 C121 C22A C23A 2(3) . . . . ?
C122 C121 C23A N121 179(3) . . . . ?
C122 C121 C23A N122 178(4) . . . . ?
C122 C121 C23A N22A 178(4) . . . . ?
C122 C121 C23A N23A 17(4) . . . . ?
C122 C121 C23A C22A -2(4) . . . . ?
C122 C123 O22A N23A 15(3) . . . . ?
C122 C123 N22A Fe01 -168.9(13) . . . . ?
C122 C123 N22A N121 3(5) . . . . ?
C122 C123 N22A N122 178(4) . . . . ?
C122 C123 N22A C121 0.6(11) . . . . ?
C122 C123 N22A N21A 6(5) . . . . ?
C122 C123 N22A C23A 2(3) . . . . ?
C122 C123 N23A O21A 2(8) . . . . ?
C122 C123 N23A O22A -170.2(19) . . . . ?
C122 C123 N23A C23A 6(3) . . . . ?
C122 C123 C23A N121 -178(6) . . . . ?
C122 C123 C23A N122 -178(4) . . . . ?
C122 C123 C23A N22A -177(5) . . . . ?
C122 C123 C23A N23A -11(5) . . . . ?
C122 C123 C23A C22A -2(9) . . . . ?
C122 O21A N23A C123 -1(8) . . . . ?
C122 O21A N23A O22A 168(5) . . . . ?
C122 O21A N23A C23A -4(2) . . . . ?
C122 N23A C23A N121 -164(8) . . . . ?
C122 N23A C23A N122 -179(4) . . . . ?
C122 N23A C23A C121 -17(4) . . . . ?
C122 N23A C23A C123 170(5) . . . . ?
C122 N23A C23A N22A -174(5) . . . . ?
C122 N23A C23A C22A -6(2) . . . . ?
C122 C22A C23A N121 178(3) . . . . ?
C122 C22A C23A N122 178(5) . . . . ?
C122 C22A C23A C121 177(5) . . . . ?
C122 C22A C23A C123 2(11) . . . . ?
C122 C22A C23A N22A 177(5) . . . . ?
C122 C22A C23A N23A 8(3) . . . . ?
C123 N122 N21A B01A -178(5) . . . . ?
C123 N122 N21A N121 -13(7) . . . . ?
C123 N122 N21A C121 -3.1(16) . . . . ?
C123 N122 N21A N22A -26(26) . . . . ?
C123 N122 N21A C21A -1(3) . . . . ?
C123 N122 N21A B101 -179(2) . . . . ?
C123 N122 N22A Fe01 -163(4) . . . . ?
C123 N122 N22A C121 4(8) . . . . ?
C123 N122 N22A N21A 156(24) . . . . ?
C123 N122 N22A C23A 2(3) . . . . ?
C123 N122 C23A N121 -179(2) . . . . ?
C123 N122 C23A C121 -178(4) . . . . ?
C123 N122 C23A N22A -176(5) . . . . ?
C123 N122 C23A N23A -7.5(14) . . . . ?
C123 N122 C23A C22A -179(6) . . . . ?
C123 C122 O21A N23A 0(2) . . . . ?
C123 C122 N23A O21A -179(3) . . . . ?
C123 C122 N23A O22A 16(3) . . . . ?
C123 C122 N23A C23A -6(3) . . . . ?
C123 C122 C22A N121 1(3) . . . . ?
C123 C122 C22A C121 2(6) . . . . ?
C123 C122 C22A C21A -4(7) . . . . ?
C123 C122 C22A C23A -1(3) . . . . ?
C123 C122 C23A N121 177(7) . . . . ?
C123 C122 C23A C121 178(4) . . . . ?
C123 C122 C23A N22A 171(15) . . . . ?
C123 C122 C23A N23A 6(3) . . . . ?
C123 C122 C23A C22A 179(4) . . . . ?
C123 O22A N23A C122 -15(3) . . . . ?
C123 O22A N23A O21A -176(5) . . . . ?
C123 O22A N23A C23A -2.6(17) . . . . ?
C123 N22A C23A N121 179(4) . . . . ?
C123 N22A C23A N122 3(5) . . . . ?
C123 N22A C23A C121 -179(3) . . . . ?
C123 N22A C23A C122 -172(14) . . . . ?
C123 N22A C23A N23A -10(2) . . . . ?
C123 N22A C23A C22A -178(5) . . . . ?
C123 N23A C23A N121 26(6) . . . . ?
C123 N23A C23A N122 11(2) . . . . ?
C123 N23A C23A C121 173(8) . . . . ?
C123 N23A C23A C122 -170(5) . . . . ?
C123 N23A C23A N22A 16(3) . . . . ?
C123 N23A C23A C22A -176(5) . . . . ?
O21A C122 C123 N122 167.3(9) . . . . ?
O21A C122 C123 O22A -13.9(17) . . . . ?
O21A C122 C123 N22A 166.5(17) . . . . ?
O21A C122 C123 N23A 0(2) . . . . ?
O21A C122 C123 C23A 169(4) . . . . ?
O21A C122 N23A C123 179(3) . . . . ?
O21A C122 N23A O22A -164(6) . . . . ?
O21A C122 N23A C23A 173(3) . . . . ?
O21A C122 C22A N121 -156(3) . . . . ?
O21A C122 C22A C121 -155(2) . . . . ?
O21A C122 C22A C21A -161(3) . . . . ?
O21A C122 C22A C23A -157(5) . . . . ?
O21A C122 C23A N121 166(3) . . . . ?
O21A C122 C23A C121 166.7(9) . . . . ?
O21A C122 C23A C123 -11(5) . . . . ?
O21A C122 C23A N22A 160(11) . . . . ?
O21A C122 C23A N23A -5(2) . . . . ?
O21A C122 C23A C22A 168(3) . . . . ?
O21A N23A C23A N121 -156(5) . . . . ?
O21A N23A C23A N122 -171(3) . . . . ?
O21A N23A C23A C121 -9(8) . . . . ?
O21A N23A C23A C122 8(4) . . . . ?
O21A N23A C23A C123 178(5) . . . . ?
O21A N23A C23A N22A -166(4) . . . . ?
O21A N23A C23A C22A 2(5) . . . . ?
O22A C123 N22A Fe01 11(3) . . . . ?
O22A C123 N22A N121 -177(3) . . . . ?
O22A C123 N22A N122 -2(6) . . . . ?
O22A C123 N22A C121 -179.1(12) . . . . ?
O22A C123 N22A N21A -173(4) . . . . ?
O22A C123 N22A C23A -178(3) . . . . ?
O22A C123 N23A C122 170.2(19) . . . . ?
O22A C123 N23A O21A 172(10) . . . . ?
O22A C123 N23A C23A 176(3) . . . . ?
O22A N23A C23A N121 30(7) . . . . ?
O22A N23A C23A N122 16(3) . . . . ?
O22A N23A C23A C121 177(5) . . . . ?
O22A N23A C23A C122 -166(3) . . . . ?
O22A N23A C23A C123 4(3) . . . . ?
O22A N23A C23A N22A 20(5) . . . . ?
O22A N23A C23A C22A -172(3) . . . . ?
N21A B01A N121 N122 -164(12) . . . . ?
N21A B01A N121 C121 14(13) . . . . ?
N21A B01A N121 N22A -166(12) . . . . ?
N21A B01A N121 C21A 12(12) . . . . ?
N21A B01A N121 C22A 14(13) . . . . ?
N21A B01A N121 B101 -163(21) . . . . ?
N21A N121 N122 Fe01 -27(7) . . . . ?
N21A N121 N122 C123 168(7) . . . . ?
N21A N121 N122 N22A -115(74) . . . . ?
N21A N121 N122 C23A 168(7) . . . . ?
N21A N121 C121 C122 -174(4) . . . . ?
N21A N121 C121 N22A -176(4) . . . . ?
N21A N121 C121 C21A 0(4) . . . . ?
N21A N121 C121 C22A -171(8) . . . . ?
N21A N121 C121 C23A -173(4) . . . . ?
N21A N121 N22A Fe01 -22(10) . . . . ?
N21A N121 N22A C121 172(8) . . . . ?
N21A N121 N22A C123 168(7) . . . . ?
N21A N121 N22A C23A 169(7) . . . . ?
N21A N121 C21A C121 -180(4) . . . . ?
N21A N121 C21A C22A -178(5) . . . . ?
N21A N121 C23A N122 -166(8) . . . . ?
N21A N121 C23A C121 15(8) . . . . ?
N21A N121 C23A C122 16(10) . . . . ?
N21A N121 C23A C123 -167(8) . . . . ?
N21A N121 C23A N22A -168(8) . . . . ?
N21A N121 C23A N23A 176(9) . . . . ?
N21A N121 C23A C22A 14(9) . . . . ?
N21A N121 B101 N111 -123(7) . . . . ?
N21A N121 B101 N131 119(7) . . . . ?
N21A N122 C123 C122 2.2(12) . . . . ?
N21A N122 C123 O22A -177.0(15) . . . . ?
N21A N122 C123 N22A 5(5) . . . . ?
N21A N122 C123 N23A 121(6) . . . . ?
N21A N122 C123 C23A 1(3) . . . . ?
N21A N122 N22A Fe01 41(27) . . . . ?
N21A N122 N22A C121 -152(31) . . . . ?
N21A N122 N22A C123 -156(24) . . . . ?
N21A N122 N22A C23A -153(27) . . . . ?
N21A N122 C23A N121 2.0(11) . . . . ?
N21A N122 C23A C121 2.8(19) . . . . ?
N21A N122 C23A C123 -179(2) . . . . ?
N21A N122 C23A N22A 5(5) . . . . ?
N21A N122 C23A N23A 174(3) . . . . ?
N21A N122 C23A C22A 3(4) . . . . ?
N21A C121 C122 C123 -3.2(17) . . . . ?
N21A C121 C122 O21A -101(4) . . . . ?
N21A C121 C122 N23A -14(3) . . . . ?
N21A C121 C122 C22A 175(5) . . . . ?
N21A C121 C122 C23A -2(3) . . . . ?
N21A C121 N22A Fe01 -64(8) . . . . ?
N21A C121 N22A N121 -2(2) . . . . ?
N21A C121 N22A N122 172(9) . . . . ?
N21A C121 N22A C123 175(3) . . . . ?
N21A C121 N22A C23A 175(4) . . . . ?
N21A C121 C21A N121 0.1(17) . . . . ?
N21A C121 C21A C22A -175(4) . . . . ?
N21A C121 C23A N121 -2.5(14) . . . . ?
N21A C121 C23A N122 -3(2) . . . . ?
N21A C121 C23A C122 178(2) . . . . ?
N21A C121 C23A N22A -4(3) . . . . ?
N21A C121 C23A N23A -164(6) . . . . ?
N21A C121 C23A C22A 176(4) . . . . ?
N21A N22A C23A N121 2.4(16) . . . . ?
N21A N22A C23A N122 -173(7) . . . . ?
N21A N22A C23A C121 5(3) . . . . ?
N21A N22A C23A C122 11(13) . . . . ?
N21A N22A C23A C123 -177(3) . . . . ?
N21A N22A C23A N23A 174(3) . . . . ?
N21A N22A C23A C22A 5(5) . . . . ?
N21A C21A C22A N121 -0.8(18) . . . . ?
N21A C21A C22A C121 -5(4) . . . . ?
N21A C21A C22A C122 5(7) . . . . ?
N21A C21A C22A C23A 3(4) . . . . ?
N22A N121 N122 Fe01 88(74) . . . . ?
N22A N121 N122 C123 -77(74) . . . . ?
N22A N121 N122 N21A 115(74) . . . . ?
N22A N121 N122 C23A -77(74) . . . . ?
N22A N121 C121 C122 2(3) . . . . ?
N22A N121 C121 N21A 176(4) . . . . ?
N22A N121 C121 C21A 176(4) . . . . ?
N22A N121 C121 C22A 5(8) . . . . ?
N22A N121 C121 C23A 3(3) . . . . ?
N22A N121 N21A B01A 21(17) . . . . ?
N22A N121 N21A N122 -3(6) . . . . ?
N22A N121 N21A C121 -172(8) . . . . ?
N22A N121 N21A C21A -172(7) . . . . ?
N22A N121 N21A B101 15(13) . . . . ?
N22A N121 C21A C121 -7(6) . . . . ?
N22A N121 C21A N21A 173(6) . . . . ?
N22A N121 C21A C22A -5(6) . . . . ?
N22A N121 C23A N122 2(3) . . . . ?
N22A N121 C23A C121 -177(4) . . . . ?
N22A N121 C23A C122 -176(6) . . . . ?
N22A N121 C23A C123 1(4) . . . . ?
N22A N121 C23A N23A -16(6) . . . . ?
N22A N121 C23A C22A -178(4) . . . . ?
N22A N121 B101 N111 66(3) . . . . ?
N22A N121 B101 N131 -53(3) . . . . ?
N22A N121 B101 N21A -172(7) . . . . ?
N22A N122 C123 C122 -2(5) . . . . ?
N22A N122 C123 O22A 178(5) . . . . ?
N22A N122 C123 N23A 116(8) . . . . ?
N22A N122 C123 C23A -3(5) . . . . ?
N22A N122 N21A B01A -152(27) . . . . ?
N22A N122 N21A N121 13(24) . . . . ?
N22A N122 N21A C121 23(25) . . . . ?
N22A N122 N21A C21A 25(25) . . . . ?
N22A N122 N21A B101 -153(27) . . . . ?
N22A N122 C23A N121 -3(5) . . . . ?
N22A N122 C23A C121 -2(5) . . . . ?
N22A N122 C23A C123 176(5) . . . . ?
N22A N122 C23A N23A 169(5) . . . . ?
N22A N122 C23A C22A -2(6) . . . . ?
N22A C121 C122 C123 0.7(13) . . . . ?
N22A C121 C122 O21A -97(3) . . . . ?
N22A C121 C122 N23A -10(2) . . . . ?
N22A C121 C122 C22A 179(5) . . . . ?
N22A C121 C122 C23A 2(3) . . . . ?
N22A C121 N21A B01A 171(9) . . . . ?
N22A C121 N21A N121 3(3) . . . . ?
N22A C121 N21A N122 -1.6(19) . . . . ?
N22A C121 N21A C21A -178(4) . . . . ?
N22A C121 N21A B101 163(14) . . . . ?
N22A C121 C21A N121 1.9(16) . . . . ?
N22A C121 C21A N21A 2(3) . . . . ?
N22A C121 C21A C22A -173(5) . . . . ?
N22A C121 C22A N121 3(4) . . . . ?
N22A C121 C22A C122 -1(6) . . . . ?
N22A C121 C22A C21A 172(6) . . . . ?
N22A C121 C22A C23A 0(4) . . . . ?
N22A C121 C23A N121 1.5(19) . . . . ?
N22A C121 C23A N122 0.7(18) . . . . ?
N22A C121 C23A C122 -178(4) . . . . ?
N22A C121 C23A N23A -160(8) . . . . ?
N22A C121 C23A C22A -180(4) . . . . ?
N22A C123 O22A N23A -166(3) . . . . ?
N22A C123 N23A C122 -47(8) . . . . ?
N22A C123 N23A O21A -46(14) . . . . ?
N22A C123 N23A O22A 142(7) . . . . ?
N22A C123 N23A C23A -42(7) . . . . ?
N22A C123 C23A N121 -1(2) . . . . ?
N22A C123 C23A N122 -1(2) . . . . ?
N22A C123 C23A C122 177(5) . . . . ?
N22A C123 C23A N23A 166(3) . . . . ?
N22A C123 C23A C22A 175(13) . . . . ?
N22A N21A C21A N121 -3(2) . . . . ?
N22A N21A C21A C121 -3(4) . . . . ?
N22A N21A C21A C22A 0(4) . . . . ?
N22A N21A B101 N111 69(4) . . . . ?
N22A N21A B101 N131 -62(4) . . . . ?
N22A N21A B101 N121 5(4) . . . . ?
N23A C122 C123 N122 168(2) . . . . ?
N23A C122 C123 O22A -13(3) . . . . ?
N23A C122 C123 N22A 167(3) . . . . ?
N23A C122 C123 C23A 170(5) . . . . ?
N23A C122 C22A N121 -26(10) . . . . ?
N23A C122 C22A C121 -25(12) . . . . ?
N23A C122 C22A C21A -31(13) . . . . ?
N23A C122 C22A C23A -28(9) . . . . ?
N23A C122 C23A N121 171(5) . . . . ?
N23A C122 C23A C121 172(2) . . . . ?
N23A C122 C23A C123 -6(3) . . . . ?
N23A C122 C23A N22A 165(13) . . . . ?
N23A C122 C23A C22A 173(3) . . . . ?
N23A C123 N22A Fe01 -123(7) . . . . ?
N23A C123 N22A N121 48(10) . . . . ?
N23A C123 N22A N122 -137(7) . . . . ?
N23A C123 N22A C121 46(8) . . . . ?
N23A C123 N22A N21A 52(10) . . . . ?
N23A C123 N22A C23A 47(8) . . . . ?
N23A C123 C23A N121 -167(3) . . . . ?
N23A C123 C23A N122 -168(2) . . . . ?
N23A C123 C23A C122 11(5) . . . . ?
N23A C123 C23A N22A -166(3) . . . . ?
N23A C123 C23A C22A 9(13) . . . . ?
C21A N121 N122 Fe01 171(2) . . . . ?
C21A N121 N122 C123 6(2) . . . . ?
C21A N121 N122 N21A -162(7) . . . . ?
C21A N121 N122 N22A 83(74) . . . . ?
C21A N121 N122 C23A 5(2) . . . . ?
C21A N121 C121 C122 -174(2) . . . . ?
C21A N121 C121 N21A 0(4) . . . . ?
C21A N121 C121 N22A -176(4) . . . . ?
C21A N121 C121 C22A -171(7) . . . . ?
C21A N121 C121 C23A -173(2) . . . . ?
C21A N121 N21A B01A -167(13) . . . . ?
C21A N121 N21A N122 169(5) . . . . ?
C21A N121 N21A C121 0(3) . . . . ?
C21A N121 N21A N22A 172(7) . . . . ?
C21A N121 N21A B101 -173(8) . . . . ?
C21A N121 N22A Fe01 171(2) . . . . ?
C21A N121 N22A C121 4(4) . . . . ?
C21A N121 N22A C123 1(8) . . . . ?
C21A N121 N22A N21A -167(11) . . . . ?
C21A N121 N22A C23A 2(6) . . . . ?
C21A N121 C23A N122 -177.1(14) . . . . ?
C21A N121 C23A C121 3.9(14) . . . . ?
C21A N121 C23A C122 5(4) . . . . ?
C21A N121 C23A C123 -178(3) . . . . ?
C21A N121 C23A N22A -179(4) . . . . ?
C21A N121 C23A N23A 165(6) . . . . ?
C21A N121 C23A C22A 3(2) . . . . ?
C21A N121 B101 N111 -116.5(11) . . . . ?
C21A N121 B101 N131 124.8(11) . . . . ?
C21A N121 B101 N21A 6(7) . . . . ?
C21A C121 C122 C123 -151(9) . . . . ?
C21A C121 C122 O21A 112(9) . . . . ?
C21A C121 C122 N23A -162(9) . . . . ?
C21A C121 C122 C22A 27(10) . . . . ?
C21A C121 C122 C23A -150(9) . . . . ?
C21A C121 N21A B01A -11(8) . . . . ?
C21A C121 N21A N121 -180(5) . . . . ?
C21A C121 N21A N122 176(3) . . . . ?
C21A C121 N21A N22A 178(4) . . . . ?
C21A C121 N21A B101 -19(12) . . . . ?
C21A C121 N22A Fe01 -67(9) . . . . ?
C21A C121 N22A N121 -4(4) . . . . ?
C21A C121 N22A N122 170(8) . . . . ?
C21A C121 N22A C123 173(2) . . . . ?
C21A C121 N22A N21A -2(3) . . . . ?
C21A C121 N22A C23A 172(3) . . . . ?
C21A C121 C22A N121 -169(9) . . . . ?
C21A C121 C22A C122 -173(3) . . . . ?
C21A C121 C22A C23A -171(3) . . . . ?
C21A C121 C23A N121 -17(6) . . . . ?
C21A C121 C23A N122 -18(7) . . . . ?
C21A C121 C23A C122 164(5) . . . . ?
C21A C121 C23A N22A -18(7) . . . . ?
C21A C121 C23A N23A -178(6) . . . . ?
C21A C121 C23A C22A 162(6) . . . . ?
C21A N21A N22A Fe01 169(2) . . . . ?
C21A N21A N22A N121 9(7) . . . . ?
C21A N21A N22A N122 -155(24) . . . . ?
C21A N21A N22A C121 1(2) . . . . ?
C21A N21A N22A C123 -5(7) . . . . ?
C21A N21A N22A C23A -3(5) . . . . ?
C21A N21A B101 N111 -108(4) . . . . ?
C21A N21A B101 N131 122(4) . . . . ?
C21A N21A B101 N121 -171(10) . . . . ?
C21A C22A C23A N121 -4(3) . . . . ?
C21A C22A C23A N122 -4(5) . . . . ?
C21A C22A C23A C121 -4.8(18) . . . . ?
C21A C22A C23A C122 178(4) . . . . ?
C21A C22A C23A C123 180(11) . . . . ?
C21A C22A C23A N22A -5(4) . . . . ?
C21A C22A C23A N23A -174(3) . . . . ?
C22A N121 N122 Fe01 165.5(11) . . . . ?
C22A N121 N122 C123 0.2(11) . . . . ?
C22A N121 N122 N21A -168(7) . . . . ?
C22A N121 N122 N22A 77(74) . . . . ?
C22A N121 N122 C23A -0.3(18) . . . . ?
C22A N121 C121 C122 -3(7) . . . . ?
C22A N121 C121 N21A 171(8) . . . . ?
C22A N121 C121 N22A -5(8) . . . . ?
C22A N121 C121 C21A 171(7) . . . . ?
C22A N121 C121 C23A -2(7) . . . . ?
C22A N121 N21A B01A -169(11) . . . . ?
C22A N121 N21A N122 167(7) . . . . ?
C22A N121 N21A C121 -1.5(13) . . . . ?
C22A N121 N21A N22A 170(9) . . . . ?
C22A N121 N21A C21A -2(3) . . . . ?
C22A N121 N21A B101 -175(5) . . . . ?
C22A N121 N22A Fe01 167(3) . . . . ?
C22A N121 N22A C121 0.8(12) . . . . ?
C22A N121 N22A C123 -2(4) . . . . ?
C22A N121 N22A N21A -171(8) . . . . ?
C22A N121 N22A C23A -2(3) . . . . ?
C22A N121 C21A C121 -2.0(17) . . . . ?
C22A N121 C21A N21A 178(5) . . . . ?
C22A N121 C23A N122 180(3) . . . . ?
C22A N121 C23A C121 0.5(16) . . . . ?
C22A N121 C23A C122 2(3) . . . . ?
C22A N121 C23A C123 179(5) . . . . ?
C22A N121 C23A N22A 178(4) . . . . ?
C22A N121 C23A N23A 162(7) . . . . ?
C22A N121 B101 N111 -115.2(17) . . . . ?
C22A N121 B101 N131 126.0(17) . . . . ?
C22A N121 B101 N21A 7(7) . . . . ?
C22A C121 C122 C123 -178(5) . . . . ?
C22A C121 C122 O21A 84(6) . . . . ?
C22A C121 C122 N23A 171(5) . . . . ?
C22A C121 C122 C23A -177(5) . . . . ?
C22A C121 N22A Fe01 120(9) . . . . ?
C22A C121 N22A N121 -177(4) . . . . ?
C22A C121 N22A N122 -3(10) . . . . ?
C22A C121 N22A C123 0(5) . . . . ?
C22A C121 N22A N21A -175(4) . . . . ?
C22A C121 N22A C23A -1(5) . . . . ?
C22A C121 C21A N121 175(4) . . . . ?
C22A C121 C21A N21A 175(4) . . . . ?
C22A C121 C23A N121 -179(3) . . . . ?
C22A C121 C23A N122 -180(4) . . . . ?
C22A C121 C23A C122 2(4) . . . . ?
C22A C121 C23A N22A 180(4) . . . . ?
C22A C121 C23A N23A 19(7) . . . . ?
C22A C122 C123 N122 -1(3) . . . . ?
C22A C122 C123 O22A 178(3) . . . . ?
C22A C122 C123 N22A -2(3) . . . . ?
C22A C122 C123 N23A -169(4) . . . . ?
C22A C122 C123 C23A 1(5) . . . . ?
C22A C122 O21A N23A 163(5) . . . . ?
C22A C122 N23A C123 36(10) . . . . ?
C22A C122 N23A O21A -144(9) . . . . ?
C22A C122 N23A O22A 52(11) . . . . ?
C22A C122 N23A C23A 29(9) . . . . ?
C22A C122 C23A N121 -2(4) . . . . ?
C22A C122 C23A C121 -1(2) . . . . ?
C22A C122 C23A C123 -179(4) . . . . ?
C22A C122 C23A N22A -8(12) . . . . ?
C22A C122 C23A N23A -173(3) . . . . ?
C23A N121 N122 Fe01 165.9(14) . . . . ?
C23A N121 N122 C123 0.5(14) . . . . ?
C23A N121 N122 N21A -168(7) . . . . ?
C23A N121 N122 N22A 77(74) . . . . ?
C23A N121 C121 C122 -0.5(15) . . . . ?
C23A N121 C121 N21A 173(4) . . . . ?
C23A N121 C121 N22A -3(3) . . . . ?
C23A N121 C121 C21A 173(2) . . . . ?
C23A N121 C121 C22A 2(7) . . . . ?
C23A N121 N21A B01A -179(8) . . . . ?
C23A N121 N21A N122 157(13) . . . . ?
C23A N121 N21A C121 -12(7) . . . . ?
C23A N121 N21A N22A 160(13) . . . . ?
C23A N121 N21A C21A -12(9) . . . . ?
C23A N121 N21A B101 175(3) . . . . ?
C23A N121 N22A Fe01 169(5) . . . . ?
C23A N121 N22A C121 2(3) . . . . ?
C23A N121 N22A C123 -1(2) . . . . ?
C23A N121 N22A N21A -169(7) . . . . ?
C23A N121 C21A C121 -5(2) . . . . ?
C23A N121 C21A N21A 174(4) . . . . ?
C23A N121 C21A C22A -3(2) . . . . ?
C23A N122 C123 C122 1(2) . . . . ?
C23A N122 C123 O22A -178(3) . . . . ?
C23A N122 C123 N22A 3(5) . . . . ?
C23A N122 C123 N23A 119(7) . . . . ?
C23A N122 N21A B01A -177(5) . . . . ?
C23A N122 N21A N121 -12(7) . . . . ?
C23A N122 N21A C121 -2.3(16) . . . . ?
C23A N122 N21A N22A -25(25) . . . . ?
C23A N122 N21A C21A 0(3) . . . . ?
C23A N122 N21A B101 -178(3) . . . . ?
C23A N122 N22A Fe01 -165.5(16) . . . . ?
C23A N122 N22A C121 2(5) . . . . ?
C23A N122 N22A C123 -2(3) . . . . ?
C23A N122 N22A N21A 153(27) . . . . ?
C23A C121 C122 C123 -1(3) . . . . ?
C23A C121 C122 O21A -99(4) . . . . ?
C23A C121 C122 N23A -12(3) . . . . ?
C23A C121 C122 C22A 177(5) . . . . ?
C23A C121 N21A B01A 175(8) . . . . ?
C23A C121 N21A N121 7(4) . . . . ?
C23A C121 N21A N122 2.5(17) . . . . ?
C23A C121 N21A N22A 4(3) . . . . ?
C23A C121 N21A C21A -173(3) . . . . ?
C23A C121 N21A B101 167(12) . . . . ?
C23A C121 N22A Fe01 121(10) . . . . ?
C23A C121 N22A N121 -177(4) . . . . ?
C23A C121 N22A N122 -3(7) . . . . ?
C23A C121 N22A C123 0.8(19) . . . . ?
C23A C121 N22A N21A -175(4) . . . . ?
C23A C121 C21A N121 16(6) . . . . ?
C23A C121 C21A N21A 16(7) . . . . ?
C23A C121 C21A C22A -159(8) . . . . ?
C23A C121 C22A N121 2(7) . . . . ?
C23A C121 C22A C122 -2(3) . . . . ?
C23A C121 C22A C21A 171(3) . . . . ?
C23A C122 C123 N122 -2(4) . . . . ?
C23A C122 C123 O22A 177(5) . . . . ?
C23A C122 C123 N22A -3(5) . . . . ?
C23A C122 C123 N23A -170(5) . . . . ?
C23A C122 O21A N23A 7(3) . . . . ?
C23A C122 N23A C123 6(3) . . . . ?
C23A C122 N23A O21A -173(3) . . . . ?
C23A C122 N23A O22A 23(5) . . . . ?
C23A C122 C22A N121 1(3) . . . . ?
C23A C122 C22A C121 3(5) . . . . ?
C23A C122 C22A C21A -3(6) . . . . ?
C23A C123 N22A Fe01 -170(3) . . . . ?
C23A C123 N22A N121 1(4) . . . . ?
C23A C123 N22A N122 176(6) . . . . ?
C23A C123 N22A C121 -1(3) . . . . ?
C23A C123 N22A N21A 5(5) . . . . ?
C23A C123 N23A C122 -6(3) . . . . ?
C23A C123 N23A O21A -4(10) . . . . ?
C23A C123 N23A O22A -176(3) . . . . ?
B101 N111 N112 Fe01 2.1(2) . . . . ?
B101 N111 N112 C113 178.2(2) . . . . ?
B101 N111 C111 C112 -177.9(2) . . . . ?
B101 N111 B01A N131 53(8) . . . . ?
B101 N111 B01A N121 -39(8) . . . . ?
B101 N111 B01A N21A -45(8) . . . . ?
B101 N131 N132 Fe01 -4.1(2) . . . . ?
B101 N131 N132 C133 177.9(2) . . . . ?
B101 N131 C131 C132 -177.6(2) . . . . ?
B101 N131 B01A N111 -62(9) . . . . ?
B101 N131 B01A N121 33(9) . . . . ?
B101 N131 B01A N21A 41(9) . . . . ?
B101 N121 N122 Fe01 -16.5(3) . . . . ?
B101 N121 N122 C123 178.2(2) . . . . ?
B101 N121 N122 N21A 10(7) . . . . ?
B101 N121 N122 N22A -105(74) . . . . ?
B101 N121 N122 C23A 177.6(14) . . . . ?
B101 N121 C121 C122 -177.9(2) . . . . ?
B101 N121 C121 N21A -4(4) . . . . ?
B101 N121 C121 N22A 180(3) . . . . ?
B101 N121 C121 C21A -4(2) . . . . ?
B101 N121 C121 C22A -175(7) . . . . ?
B101 N121 C121 C23A -177.4(15) . . . . ?
B101 N121 N21A B01A 6(8) . . . . ?
B101 N121 N21A N122 -18(12) . . . . ?
B101 N121 N21A C121 173(5) . . . . ?
B101 N121 N21A N22A -15(13) . . . . ?
B101 N121 N21A C21A 173(8) . . . . ?
B101 N121 N22A Fe01 -13(5) . . . . ?
B101 N121 N22A C121 180(3) . . . . ?
B101 N121 N22A C123 177(2) . . . . ?
B101 N121 N22A N21A 8(7) . . . . ?
B101 N121 N22A C23A 177.5(15) . . . . ?
B101 N121 C21A C121 176.8(15) . . . . ?
B101 N121 C21A N21A -3(4) . . . . ?
B101 N121 C21A C22A 178.8(19) . . . . ?
B101 N21A N22A Fe01 -7(5) . . . . ?
B101 N21A N22A N121 -168(10) . . . . ?
B101 N21A N22A N122 28(27) . . . . ?
B101 N21A N22A C121 -175(4) . . . . ?
B101 N21A N22A C123 178(3) . . . . ?
B101 N21A N22A C23A -180(3) . . . . ?
B101 N21A C21A N121 174(7) . . . . ?
B101 N21A C21A C121 174(4) . . . . ?
B101 N21A C21A C22A 176(4) . . . . ?

_olex2_submission_original_sample_id CM067
_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_p21onc_a
_database_code_depnum_ccdc_archive 'CCDC 2018041'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;George Washington Univerisity
United States of America
;
_audit_update_record             
;
2021-11-11 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        4NO2TpFeTp
_chemical_formula_moiety         'C18 H19 B2 Fe N13 O2'
_chemical_formula_sum            'C18 H19 B2 Fe N13 O2'
_chemical_formula_weight         526.93
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5560(19)
_cell_length_b                   18.433(5)
_cell_length_c                   17.133(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.585(3)
_cell_angle_gamma                90
_cell_volume                     2353.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.7464.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_preparation       'Toluiene slow evaporation'
_exptl_crystal_recrystallization_method 'Toluiene slow evaporation'
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14164
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3807
_reflns_number_total             4807
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.099
_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)+(0.0391P)²+18.5110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Ternary CH refined with riding coordinates:
 B00Z(H00Z), B010(H010)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.51880(9) 0.24115(4) 0.53210(4) 0.01423(19) Uani 1 1 d . . . . .
O002 O 1.1092(5) 0.4875(2) 0.6362(2) 0.0232(8) Uani 1 1 d . . . . .
O003 O 0.9759(5) 0.4498(2) 0.73254(19) 0.0249(8) Uani 1 1 d . . . . .
N004 N 0.3935(5) 0.2649(2) 0.6204(2) 0.0174(9) Uani 1 1 d . . . . .
N005 N 0.6765(5) 0.2738(2) 0.3928(2) 0.0169(9) Uani 1 1 d . . . . .
N006 N 0.6155(5) 0.1330(2) 0.6549(2) 0.0155(8) Uani 1 1 d . . . . .
N007 N 0.3553(5) 0.2110(2) 0.6702(2) 0.0174(9) Uani 1 1 d . . . . .
N008 N 0.9918(5) 0.4519(2) 0.6616(2) 0.0177(9) Uani 1 1 d . . . . .
N009 N 0.6774(5) 0.3248(2) 0.5572(2) 0.0156(8) Uani 1 1 d . . . . .
N00A N 0.3525(5) 0.3031(2) 0.4595(2) 0.0168(9) Uani 1 1 d . . . . .
N00B N 0.6453(5) 0.2189(2) 0.4427(2) 0.0173(9) Uani 1 1 d . . . . .
N00C N 0.4197(6) 0.3529(2) 0.4144(2) 0.0171(9) Uani 1 1 d . . . . .
N00D N 0.7199(5) 0.3678(2) 0.4974(2) 0.0161(9) Uani 1 1 d . . . . .
N00E N 0.6844(5) 0.1790(2) 0.6049(2) 0.0154(8) Uani 1 1 d . . . . .
N00F N 0.3613(5) 0.1560(2) 0.5077(2) 0.0180(9) Uani 1 1 d . . . . .
N00G N 0.3239(5) 0.1134(2) 0.5681(3) 0.0189(9) Uani 1 1 d . . . . .
C00H C 0.8715(6) 0.4101(3) 0.6068(3) 0.0160(10) Uani 1 1 d . . . . .
C00I C 0.7692(6) 0.3513(3) 0.6247(3) 0.0159(10) Uani 1 1 d . . . . .
H00I H 0.765420 0.333433 0.675162 0.019 Uiso 1 1 calc R U . . .
C00J C 0.2249(7) 0.0558(3) 0.5379(3) 0.0239(11) Uani 1 1 d . . . . .
H00J H 0.182669 0.018947 0.567104 0.029 Uiso 1 1 calc R U . . .
C00K C 0.2858(7) 0.3933(3) 0.3744(3) 0.0184(10) Uani 1 1 d . . . . .
H00K H 0.298917 0.431136 0.339913 0.022 Uiso 1 1 calc R U . . .
C00L C 0.7489(7) 0.0927(3) 0.6959(3) 0.0187(10) Uani 1 1 d . . . . .
H00L H 0.735112 0.057032 0.732898 0.022 Uiso 1 1 calc R U . . .
C00M C 0.8614(7) 0.1676(3) 0.6169(3) 0.0185(10) Uani 1 1 d . . . . .
H00M H 0.941955 0.192318 0.591012 0.022 Uiso 1 1 calc R U . . .
C00N C 0.7605(7) 0.2458(3) 0.3359(3) 0.0199(11) Uani 1 1 d . . . . .
H00N H 0.796042 0.271895 0.294701 0.024 Uiso 1 1 calc R U . . .
C00O C 0.7102(7) 0.1585(3) 0.4164(3) 0.0221(11) Uani 1 1 d . . . . .
H00O H 0.706627 0.113077 0.439611 0.027 Uiso 1 1 calc R U . . .
C00P C 0.7850(7) 0.1731(3) 0.3484(3) 0.0233(11) Uani 1 1 d . . . . .
H00P H 0.839267 0.140444 0.318443 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.8371(7) 0.4193(3) 0.5256(3) 0.0186(10) Uani 1 1 d . . . . .
H00Q H 0.886077 0.454353 0.496524 0.022 Uiso 1 1 calc R U . . .
C00R C 0.2761(6) 0.2404(3) 0.7282(3) 0.0195(11) Uani 1 1 d . . . . .
H00R H 0.237761 0.214941 0.769187 0.023 Uiso 1 1 calc R U . . .
C00S C 0.9093(7) 0.1133(3) 0.6737(3) 0.0197(11) Uani 1 1 d . . . . .
H00S H 1.023381 0.095209 0.692225 0.024 Uiso 1 1 calc R U . . .
C00T C 0.1750(6) 0.3127(3) 0.4474(3) 0.0193(11) Uani 1 1 d . . . . .
H00T H 0.094965 0.285703 0.471462 0.023 Uiso 1 1 calc R U . . .
C00U C 0.2857(7) 0.1243(3) 0.4408(3) 0.0248(12) Uani 1 1 d . . . . .
H00U H 0.290898 0.141952 0.390406 0.030 Uiso 1 1 calc R U . . .
C00V C 0.2619(7) 0.3136(3) 0.7163(3) 0.0217(11) Uani 1 1 d . . . . .
H00V H 0.213341 0.347426 0.746980 0.026 Uiso 1 1 calc R U . . .
C00W C 0.3361(7) 0.3266(3) 0.6483(3) 0.0195(11) Uani 1 1 d . . . . .
H00W H 0.344411 0.371981 0.625528 0.023 Uiso 1 1 calc R U . . .
C00X C 0.1266(7) 0.3690(3) 0.3935(3) 0.0202(11) Uani 1 1 d . . . . .
H00X H 0.011793 0.386306 0.374744 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.1971(7) 0.0608(3) 0.4567(3) 0.0292(13) Uani 1 1 d . . . . .
H00Y H 0.133300 0.028978 0.420386 0.035 Uiso 1 1 calc R U . . .
B00Z B 0.6251(7) 0.3507(3) 0.4102(3) 0.0172(11) Uani 1 1 d . . . . .
H00Z H 0.658136 0.385505 0.371817 0.021 Uiso 1 1 calc R U . . .
B010 B 0.4112(7) 0.1329(3) 0.6530(3) 0.0190(12) Uani 1 1 d . . . . .
H010 H 0.376794 0.098477 0.691423 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 1.962(4) . ?
Fe01 N009 1.957(4) . ?
Fe01 N00A 1.978(4) . ?
Fe01 N00B 1.979(4) . ?
Fe01 N00E 1.979(4) . ?
Fe01 N00F 1.972(4) . ?
O002 N008 1.240(5) . ?
O003 N008 1.242(5) . ?
N004 N007 1.372(6) . ?
N004 C00W 1.334(7) . ?
N005 N00B 1.370(6) . ?
N005 C00N 1.352(6) . ?
N005 B00Z 1.512(7) . ?
N006 N00E 1.368(5) . ?
N006 C00L 1.352(6) . ?
N006 B010 1.539(7) . ?
N007 C00R 1.354(6) . ?
N007 B010 1.542(7) . ?
N008 C00H 1.420(6) . ?
N009 N00D 1.375(6) . ?
N009 C00I 1.337(6) . ?
N00A N00C 1.353(6) . ?
N00A C00T 1.334(6) . ?
N00B C00O 1.325(7) . ?
N00C C00K 1.347(6) . ?
N00C B00Z 1.566(7) . ?
N00D C00Q 1.332(6) . ?
N00D B00Z 1.578(7) . ?
N00E C00M 1.336(6) . ?
N00F N00G 1.367(6) . ?
N00F C00U 1.327(7) . ?
N00G C00J 1.352(7) . ?
N00G B010 1.536(7) . ?
C00H C00I 1.395(7) . ?
C00H C00Q 1.382(7) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00Y 1.375(8) . ?
C00K H00K 0.9300 . ?
C00K C00X 1.373(7) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.383(7) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.400(7) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.364(8) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.403(7) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00V 1.366(8) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.398(7) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.398(8) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.396(7) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
B00Z H00Z 0.9800 . ?
B010 H010 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
N004 Fe01 N00A 91.07(17) . . ?
N004 Fe01 N00B 179.09(18) . . ?
N004 Fe01 N00E 88.76(17) . . ?
N004 Fe01 N00F 89.40(17) . . ?
N009 Fe01 N004 90.65(17) . . ?
N009 Fe01 N00A 89.14(17) . . ?
N009 Fe01 N00B 88.65(17) . . ?
N009 Fe01 N00E 91.03(17) . . ?
N009 Fe01 N00F 179.25(18) . . ?
N00A Fe01 N00B 88.34(17) . . ?
N00A Fe01 N00E 179.77(18) . . ?
N00B Fe01 N00E 91.83(17) . . ?
N00F Fe01 N00A 91.61(17) . . ?
N00F Fe01 N00B 91.31(17) . . ?
N00F Fe01 N00E 88.22(17) . . ?
N007 N004 Fe01 119.8(3) . . ?
C00W N004 Fe01 133.9(4) . . ?
C00W N004 N007 106.2(4) . . ?
N00B N005 B00Z 119.6(4) . . ?
C00N N005 N00B 108.5(4) . . ?
C00N N005 B00Z 131.9(4) . . ?
N00E N006 B010 118.2(4) . . ?
C00L N006 N00E 109.8(4) . . ?
C00L N006 B010 132.0(4) . . ?
N004 N007 B010 117.6(4) . . ?
C00R N007 N004 109.3(4) . . ?
C00R N007 B010 133.0(4) . . ?
O002 N008 O003 123.5(4) . . ?
O002 N008 C00H 118.2(4) . . ?
O003 N008 C00H 118.4(4) . . ?
N00D N009 Fe01 120.1(3) . . ?
C00I N009 Fe01 133.5(3) . . ?
C00I N009 N00D 106.4(4) . . ?
N00C N00A Fe01 119.5(3) . . ?
C00T N00A Fe01 133.7(4) . . ?
C00T N00A N00C 106.6(4) . . ?
N005 N00B Fe01 119.0(3) . . ?
C00O N00B Fe01 133.7(4) . . ?
C00O N00B N005 107.2(4) . . ?
N00A N00C B00Z 118.5(4) . . ?
C00K N00C N00A 110.1(4) . . ?
C00K N00C B00Z 131.1(4) . . ?
N009 N00D B00Z 117.7(4) . . ?
C00Q N00D N009 111.3(4) . . ?
C00Q N00D B00Z 131.0(4) . . ?
N006 N00E Fe01 119.2(3) . . ?
C00M N00E Fe01 134.4(3) . . ?
C00M N00E N006 106.4(4) . . ?
N00G N00F Fe01 119.4(3) . . ?
C00U N00F Fe01 133.8(4) . . ?
C00U N00F N00G 106.7(4) . . ?
N00F N00G B010 118.2(4) . . ?
C00J N00G N00F 109.4(4) . . ?
C00J N00G B010 132.0(4) . . ?
C00I C00H N008 126.4(4) . . ?
C00Q C00H N008 126.2(5) . . ?
C00Q C00H C00I 107.3(4) . . ?
N009 C00I C00H 108.7(4) . . ?
N009 C00I H00I 125.7 . . ?
C00H C00I H00I 125.7 . . ?
N00G C00J H00J 125.8 . . ?
N00G C00J C00Y 108.4(5) . . ?
C00Y C00J H00J 125.8 . . ?
N00C C00K H00K 125.9 . . ?
N00C C00K C00X 108.2(5) . . ?
C00X C00K H00K 125.9 . . ?
N006 C00L H00L 125.8 . . ?
N006 C00L C00S 108.4(4) . . ?
C00S C00L H00L 125.8 . . ?
N00E C00M H00M 124.6 . . ?
N00E C00M C00S 110.8(4) . . ?
C00S C00M H00M 124.6 . . ?
N005 C00N H00N 125.4 . . ?
N005 C00N C00P 109.2(5) . . ?
C00P C00N H00N 125.4 . . ?
N00B C00O H00O 124.9 . . ?
N00B C00O C00P 110.2(5) . . ?
C00P C00O H00O 124.9 . . ?
C00N C00P C00O 104.8(5) . . ?
C00N C00P H00P 127.6 . . ?
C00O C00P H00P 127.6 . . ?
N00D C00Q C00H 106.3(4) . . ?
N00D C00Q H00Q 126.9 . . ?
C00H C00Q H00Q 126.9 . . ?
N007 C00R H00R 125.7 . . ?
N007 C00R C00V 108.6(4) . . ?
C00V C00R H00R 125.7 . . ?
C00L C00S C00M 104.6(4) . . ?
C00L C00S H00S 127.7 . . ?
C00M C00S H00S 127.7 . . ?
N00A C00T H00T 124.9 . . ?
N00A C00T C00X 110.2(4) . . ?
C00X C00T H00T 124.9 . . ?
N00F C00U H00U 124.7 . . ?
N00F C00U C00Y 110.6(5) . . ?
C00Y C00U H00U 124.7 . . ?
C00R C00V H00V 127.4 . . ?
C00R C00V C00W 105.2(5) . . ?
C00W C00V H00V 127.4 . . ?
N004 C00W C00V 110.6(5) . . ?
N004 C00W H00W 124.7 . . ?
C00V C00W H00W 124.7 . . ?
C00K C00X C00T 104.9(4) . . ?
C00K C00X H00X 127.6 . . ?
C00T C00X H00X 127.6 . . ?
C00J C00Y C00U 104.9(5) . . ?
C00J C00Y H00Y 127.6 . . ?
C00U C00Y H00Y 127.6 . . ?
N005 B00Z N00C 108.8(4) . . ?
N005 B00Z N00D 106.4(4) . . ?
N005 B00Z H00Z 112.2 . . ?
N00C B00Z N00D 104.4(4) . . ?
N00C B00Z H00Z 112.2 . . ?
N00D B00Z H00Z 112.2 . . ?
N006 B010 N007 107.5(4) . . ?
N006 B010 H010 111.3 . . ?
N007 B010 H010 111.3 . . ?
N00G B010 N006 106.9(4) . . ?
N00G B010 N007 108.2(4) . . ?
N00G B010 H010 111.3 . . ?

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
Fe01 N004 N007 C00R 177.4(3) . . . . ?
Fe01 N004 N007 B010 -1.0(5) . . . . ?
Fe01 N004 C00W C00V -176.8(4) . . . . ?
Fe01 N009 N00D C00Q -176.4(3) . . . . ?
Fe01 N009 N00D B00Z 4.6(5) . . . . ?
Fe01 N009 C00I C00H 175.8(4) . . . . ?
Fe01 N00A N00C C00K -174.8(3) . . . . ?
Fe01 N00A N00C B00Z 10.5(5) . . . . ?
Fe01 N00A C00T C00X 174.1(4) . . . . ?
Fe01 N00B C00O C00P 178.7(4) . . . . ?
Fe01 N00E C00M C00S -176.1(4) . . . . ?
Fe01 N00F N00G C00J -175.7(3) . . . . ?
Fe01 N00F N00G B010 -1.5(6) . . . . ?
Fe01 N00F C00U C00Y 174.9(4) . . . . ?
O002 N008 C00H C00I 159.3(5) . . . . ?
O002 N008 C00H C00Q -19.1(7) . . . . ?
O003 N008 C00H C00I -19.4(7) . . . . ?
O003 N008 C00H C00Q 162.1(5) . . . . ?
N004 N007 C00R C00V 0.1(5) . . . . ?
N004 N007 B010 N006 58.5(5) . . . . ?
N004 N007 B010 N00G -56.7(5) . . . . ?
N005 N00B C00O C00P -0.1(6) . . . . ?
N005 C00N C00P C00O 0.2(6) . . . . ?
N006 N00E C00M C00S 1.0(5) . . . . ?
N006 C00L C00S C00M -0.4(6) . . . . ?
N007 N004 C00W C00V 0.5(5) . . . . ?
N007 C00R C00V C00W 0.2(6) . . . . ?
N008 C00H C00I N009 -178.0(4) . . . . ?
N008 C00H C00Q N00D 178.6(5) . . . . ?
N009 N00D C00Q C00H -0.6(6) . . . . ?
N009 N00D B00Z N005 -59.9(5) . . . . ?
N009 N00D B00Z N00C 55.1(5) . . . . ?
N00A N00C C00K C00X -0.4(6) . . . . ?
N00A N00C B00Z N005 49.1(5) . . . . ?
N00A N00C B00Z N00D -64.2(5) . . . . ?
N00A C00T C00X C00K -0.6(6) . . . . ?
N00B N005 C00N C00P -0.2(5) . . . . ?
N00B N005 B00Z N00C -57.5(5) . . . . ?
N00B N005 B00Z N00D 54.5(5) . . . . ?
N00B C00O C00P C00N 0.0(6) . . . . ?
N00C N00A C00T C00X 0.4(6) . . . . ?
N00C C00K C00X C00T 0.6(6) . . . . ?
N00D N009 C00I C00H -1.0(5) . . . . ?
N00E N006 C00L C00S 1.1(6) . . . . ?
N00E N006 B010 N007 -57.2(5) . . . . ?
N00E N006 B010 N00G 58.8(6) . . . . ?
N00E C00M C00S C00L -0.4(6) . . . . ?
N00F N00G C00J C00Y 0.0(6) . . . . ?
N00F N00G B010 N006 -57.3(6) . . . . ?
N00F N00G B010 N007 58.2(5) . . . . ?
N00F C00U C00Y C00J -0.4(6) . . . . ?
N00G N00F C00U C00Y 0.3(6) . . . . ?
N00G C00J C00Y C00U 0.2(6) . . . . ?
C00I N009 N00D C00Q 1.0(5) . . . . ?
C00I N009 N00D B00Z -178.0(4) . . . . ?
C00I C00H C00Q N00D -0.1(6) . . . . ?
C00J N00G B010 N006 115.3(6) . . . . ?
C00J N00G B010 N007 -129.2(5) . . . . ?
C00K N00C B00Z N005 -124.3(5) . . . . ?
C00K N00C B00Z N00D 122.4(5) . . . . ?
C00L N006 N00E Fe01 176.4(3) . . . . ?
C00L N006 N00E C00M -1.3(5) . . . . ?
C00L N006 B010 N007 126.0(5) . . . . ?
C00L N006 B010 N00G -118.0(5) . . . . ?
C00N N005 N00B Fe01 -178.8(3) . . . . ?
C00N N005 N00B C00O 0.2(5) . . . . ?
C00N N005 B00Z N00C 126.2(5) . . . . ?
C00N N005 B00Z N00D -121.9(5) . . . . ?
C00Q N00D B00Z N005 121.3(5) . . . . ?
C00Q N00D B00Z N00C -123.7(5) . . . . ?
C00Q C00H C00I N009 0.7(6) . . . . ?
C00R N007 B010 N006 -119.5(5) . . . . ?
C00R N007 B010 N00G 125.4(5) . . . . ?
C00R C00V C00W N004 -0.4(6) . . . . ?
C00T N00A N00C C00K 0.0(5) . . . . ?
C00T N00A N00C B00Z -174.7(4) . . . . ?
C00U N00F N00G C00J -0.2(6) . . . . ?
C00U N00F N00G B010 174.0(4) . . . . ?
C00W N004 N007 C00R -0.4(5) . . . . ?
C00W N004 N007 B010 -178.8(4) . . . . ?
B00Z N005 N00B Fe01 4.1(5) . . . . ?
B00Z N005 N00B C00O -176.9(4) . . . . ?
B00Z N005 C00N C00P 176.4(5) . . . . ?
B00Z N00C C00K C00X 173.4(5) . . . . ?
B00Z N00D C00Q C00H 178.3(5) . . . . ?
B010 N006 N00E Fe01 -1.1(5) . . . . ?
B010 N006 N00E C00M -178.7(4) . . . . ?
B010 N006 C00L C00S 178.1(5) . . . . ?
B010 N007 C00R C00V 178.2(5) . . . . ?
B010 N00G C00J C00Y -173.1(5) . . . . ?

_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_p-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2018042'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT906_p-1_a               
;
PROBLEM: Large K Value in the Analysis of Variance ......     11.825 Check
RESPONSE: Checked for twinning but unable to find any twin law
;
_vrf_PLAT975_p-1_a               
;
PROBLEM: Check Calcd Resid. Dens.  0.86A   From N213            0.51 eA-3
RESPONSE: Unable to localize hydrogens with reasonable H-N-H angle on N233
;
# Added during the CSD deposition process: Monday 27 July 2020 06:06 PM
# end Validation Reply Form

_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
claire_besson@gwu.edu
jaridenour@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        3NH2Tp2Fe
_chemical_formula_moiety         'C9 H10.519 B Fe0.5 N7, C9 H11 B Fe0.5 N7'
_chemical_formula_sum            'C18 H21.52 B2 Fe N14'
_chemical_formula_weight         511.48
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2821(12)
_cell_length_b                   10.1947(13)
_cell_length_c                   13.4103(17)
_cell_angle_alpha                85.767(3)
_cell_angle_beta                 80.397(3)
_cell_angle_gamma                63.053(3)
_cell_volume                     1115.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.211
_cell_measurement_theta_min      2.238
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9208.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             527
_exptl_crystal_preparation       'Benzene slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene slow evaporation'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4328
_reflns_number_total             4572
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.419
_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)+5.3619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H,H) groups
2. Others
 1*[Sof(H213)+Sof(N213)+Sof(H21A)+Sof(H21B)]+1*[Sof(H223)+Sof(N223)+Sof(H22A)+
 Sof(H22B)]+1*[Sof(H233)+Sof(N233)]=1 with esd of 0.001
 Sof(H123)=Sof(N133)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(H133)=Sof(N123)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Sof(H213)=1-FVAR(2)
 Sof(N213)=Sof(H21A)=Sof(H21B)=FVAR(2)
 Sof(H223)=1-FVAR(3)
 Sof(N223)=Sof(H22A)=Sof(H22B)=FVAR(3)
 Sof(H233)=1-FVAR(4)
 Sof(N233)=FVAR(4)
3.a Rotating group:
 N123(H12A,H12B), N213(H21A,H21B), N223(H22A), N223(H22B), N133(H13A,H13B)
3.b Ternary CH refined with riding coordinates and stretchable bonds:
 B201(H201), B101(H101)
3.c Aromatic/amide H refined with riding coordinates:
 C223(H223), C213(H213), C131(H131), C233(H233), C211(H211), C133(H133),
 C132(H132), C222(H222), C212(H212), C221(H221), C231(H231), C113(H113),
 C123(H123), C121(H121), C232(H232), C122(H122), C111(H111), C112(H112)
;
_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
Fe02 Fe 0.500000 0.500000 0.500000 0.0193(2) Uani 1 2 d S . P . .
Fe01 Fe 0.500000 1.000000 1.000000 0.0206(2) Uani 1 2 d S . P . .
N212 N 0.3050(5) 0.5171(4) 0.4458(3) 0.0200(8) Uani 1 1 d . . . . .
N232 N 0.3777(5) 0.5195(4) 0.6385(3) 0.0215(8) Uani 1 1 d . . . . .
N122 N 0.3507(5) 0.9469(4) 1.0982(3) 0.0226(8) Uani 1 1 d . . . . .
N211 N 0.1548(5) 0.6251(4) 0.4831(3) 0.0207(8) Uani 1 1 d . . . . .
N222 N 0.4093(5) 0.7165(5) 0.4923(3) 0.0217(8) Uani 1 1 d . . . . .
N132 N 0.6322(5) 0.7873(4) 0.9668(3) 0.0233(9) Uani 1 1 d . . . . .
N121 N 0.3002(5) 0.8508(5) 1.0693(3) 0.0279(9) Uani 1 1 d . . . . .
N221 N 0.2486(5) 0.8013(5) 0.5299(3) 0.0235(9) Uani 1 1 d . . . . .
N131 N 0.5530(5) 0.7082(5) 0.9495(3) 0.0248(9) Uani 1 1 d . . . . .
N231 N 0.2182(5) 0.6214(5) 0.6563(3) 0.0245(9) Uani 1 1 d . . . . .
N112 N 0.3671(5) 1.0187(5) 0.8942(3) 0.0254(9) Uani 1 1 d . . . . .
N111 N 0.3173(5) 0.9124(5) 0.8861(3) 0.0252(9) Uani 1 1 d . . . . .
C223 C 0.4689(6) 0.8116(6) 0.4584(4) 0.0257(10) Uani 1 1 d . . . . .
H223 H 0.578745 0.784098 0.428060 0.031 Uiso 0.716(12) 1 calc R U P A 7
C213 C 0.2800(6) 0.4532(5) 0.3723(4) 0.0230(10) Uani 1 1 d . . . . .
H213 H 0.363812 0.373023 0.332922 0.028 Uiso 0.525(12) 1 calc R U P B 8
C131 C 0.6638(7) 0.5716(6) 0.9202(4) 0.0290(11) Uani 1 1 d . . . . .
H131 H 0.639852 0.495496 0.903210 0.035 Uiso 1 1 calc R U . . .
C233 C 0.4125(7) 0.4510(6) 0.7260(4) 0.0291(12) Uani 1 1 d . . . . .
H233 H 0.516210 0.374574 0.736348 0.035 Uiso 0.759(13) 1 calc R U P C 6
C211 C 0.0424(6) 0.6258(6) 0.4314(4) 0.0258(11) Uani 1 1 d . . . . .
H211 H -0.071101 0.691270 0.442787 0.031 Uiso 1 1 calc R U . . .
C133 C 0.7917(6) 0.6982(6) 0.9492(4) 0.0289(11) Uani 1 1 d . . . . .
H133 H 0.875456 0.724600 0.956213 0.035 Uiso 0.517(11) 1 calc R U P D 1
C132 C 0.8177(7) 0.5598(6) 0.9189(4) 0.0310(12) Uani 1 1 d . . . . .
H132 H 0.919489 0.475887 0.901318 0.037 Uiso 1 1 calc R U . . .
C222 C 0.3497(7) 0.9551(6) 0.4735(4) 0.0316(12) Uani 1 1 d . . . . .
H222 H 0.360582 1.042625 0.456369 0.038 Uiso 1 1 calc R U . . .
C212 C 0.1175(7) 0.5170(6) 0.3600(4) 0.0291(11) Uani 1 1 d . . . . .
H212 H 0.068906 0.491314 0.312623 0.035 Uiso 1 1 calc R U . . .
C221 C 0.2124(7) 0.9434(6) 0.5186(4) 0.0292(11) Uani 1 1 d . . . . .
H221 H 0.108328 1.023463 0.538583 0.035 Uiso 1 1 calc R U . . .
C231 C 0.1556(7) 0.6151(6) 0.7531(4) 0.0312(12) Uani 1 1 d . . . . .
H231 H 0.046720 0.675244 0.783689 0.037 Uiso 1 1 calc R U . . .
C113 C 0.3094(7) 1.1172(7) 0.8220(4) 0.0359(13) Uani 1 1 d . . . . .
H113 H 0.325087 1.203172 0.809766 0.043 Uiso 1 1 calc R U . . .
C123 C 0.2796(7) 0.9843(6) 1.1937(4) 0.0288(11) Uani 1 1 d . . . . .
H123 H 0.291907 1.051242 1.233191 0.035 Uiso 0.483(11) 1 calc R U P D 2
C121 C 0.2010(8) 0.8293(7) 1.1468(5) 0.0401(14) Uani 1 1 d . . . . .
H121 H 0.150262 0.766855 1.145709 0.048 Uiso 1 1 calc R U . . .
C232 C 0.2755(8) 0.5072(7) 0.8003(4) 0.0376(14) Uani 1 1 d . . . . .
H232 H 0.267102 0.477012 0.868869 0.045 Uiso 1 1 calc R U . . .
C122 C 0.1852(8) 0.9116(7) 1.2271(4) 0.0427(15) Uani 1 1 d . . . . .
H122 H 0.123031 0.917861 1.292033 0.051 Uiso 1 1 calc R U . . .
C111 C 0.2301(8) 0.9461(7) 0.8095(5) 0.0414(15) Uani 1 1 d . . . . .
H111 H 0.181919 0.890157 0.788416 0.050 Uiso 1 1 calc R U . . .
B201 B 0.1423(7) 0.7218(6) 0.5693(4) 0.0237(11) Uani 1 1 d . . . . .
H201 H 0.013(7) 0.802(4) 0.5946(13) 0.028 Uiso 1 1 calc R U . . .
C112 C 0.2224(9) 1.0745(8) 0.7671(5) 0.0497(18) Uani 1 1 d . . . . .
H112 H 0.168650 1.124730 0.711567 0.060 Uiso 1 1 calc R U . . .
B101 B 0.3649(8) 0.7844(7) 0.9617(4) 0.0289(13) Uani 1 1 d . . . . .
H101 H 0.317(3) 0.708(4) 0.9483(8) 0.035 Uiso 1 1 calc R U . . .
N123 N 0.2918(12) 1.0891(10) 1.2419(6) 0.032(2) Uani 0.517(11) 1 d . . P D 1
H12A H 0.389945 1.083774 1.223039 0.038 Uiso 0.517(11) 1 d R U P D 1
H12B H 0.217745 1.176295 1.226089 0.038 Uiso 0.517(11) 1 d R U P D 1
N213 N 0.4017(11) 0.3213(10) 0.3249(7) 0.026(3) Uani 0.475(12) 1 d . . P B 3
H21A H 0.392285 0.245404 0.355478 0.032 Uiso 0.475(12) 1 d R U P B 3
H21B H 0.389233 0.322457 0.261060 0.032 Uiso 0.475(12) 1 d R U P B 3
N223 N 0.6264(17) 0.7685(17) 0.4214(11) 0.024(4) Uani 0.284(12) 1 d . . P A 5
H22A H 0.660080 0.695187 0.383641 0.029 Uiso 0.284(12) 1 d R U P A 5
H22B H 0.635290 0.831427 0.380091 0.029 Uiso 0.284(12) 1 d R U P A 5
N233 N 0.542(2) 0.375(2) 0.7491(14) 0.029(5) Uani 0.241(13) 1 d . . P C 4
N133 N 0.9083(11) 0.7484(10) 0.9665(8) 0.037(3) Uani 0.483(11) 1 d . . P D 2
H13A H 0.929619 0.796704 0.910477 0.044 Uiso 0.483(11) 1 d R U P D 2
H13B H 0.865488 0.810636 1.020417 0.044 Uiso 0.483(11) 1 d R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe02 N212 1.992(4) 2_666 ?
Fe02 N212 1.992(4) . ?
Fe02 N232 1.981(4) . ?
Fe02 N232 1.981(4) 2_666 ?
Fe02 N222 1.975(4) . ?
Fe02 N222 1.975(4) 2_666 ?
Fe01 N122 1.979(4) . ?
Fe01 N122 1.979(4) 2_677 ?
Fe01 N132 1.988(4) 2_677 ?
Fe01 N132 1.988(4) . ?
Fe01 N112 1.975(4) . ?
Fe01 N112 1.975(4) 2_677 ?
N212 N211 1.365(5) . ?
N212 C213 1.326(6) . ?
N232 N231 1.361(6) . ?
N232 C233 1.330(6) . ?
N122 N121 1.365(6) . ?
N122 C123 1.335(6) . ?
N211 C211 1.343(6) . ?
N211 B201 1.530(7) . ?
N222 N221 1.367(6) . ?
N222 C223 1.338(6) . ?
N132 N131 1.367(6) . ?
N132 C133 1.330(7) . ?
N121 C121 1.343(7) . ?
N121 B101 1.545(7) . ?
N221 C221 1.333(6) . ?
N221 B201 1.548(7) . ?
N131 C131 1.341(6) . ?
N131 B101 1.541(8) . ?
N231 C231 1.341(6) . ?
N231 B201 1.533(7) . ?
N112 N111 1.373(6) . ?
N112 C113 1.333(7) . ?
N111 C111 1.343(7) . ?
N111 B101 1.535(7) . ?
C223 H223 0.9500 . ?
C223 C222 1.381(8) . ?
C223 N223 1.336(15) . ?
C213 H213 0.9500 . ?
C213 C212 1.380(7) . ?
C213 N213 1.413(10) . ?
C131 H131 0.9500 . ?
C131 C132 1.376(8) . ?
C233 H233 0.9500 . ?
C233 C232 1.392(8) . ?
C233 N233 1.175(19) . ?
C211 H211 0.9500 . ?
C211 C212 1.366(8) . ?
C133 H133 0.9500 . ?
C133 C132 1.400(8) . ?
C133 N133 1.445(12) . ?
C132 H132 0.9500 . ?
C222 H222 0.9500 . ?
C222 C221 1.369(8) . ?
C212 H212 0.9500 . ?
C221 H221 0.9500 . ?
C231 H231 0.9500 . ?
C231 C232 1.368(9) . ?
C113 H113 0.9500 . ?
C113 C112 1.396(8) . ?
C123 H123 0.9500 . ?
C123 C122 1.388(8) . ?
C123 N123 1.345(10) . ?
C121 H121 0.9500 . ?
C121 C122 1.362(9) . ?
C232 H232 0.9500 . ?
C122 H122 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.364(9) . ?
B201 H201 1.11(6) . ?
C112 H112 0.9500 . ?
B101 H101 1.10(6) . ?
N123 H12A 0.8812 . ?
N123 H12B 0.8800 . ?
N213 H21A 0.8813 . ?
N213 H21B 0.8815 . ?
N223 H22A 0.8395 . ?
N223 H22B 0.8398 . ?
N133 H13A 0.9112 . ?
N133 H13B 0.9097 . ?

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
N212 Fe02 N212 180.0 . 2_666 ?
N232 Fe02 N212 91.12(16) 2_666 . ?
N232 Fe02 N212 88.88(16) 2_666 2_666 ?
N232 Fe02 N212 91.12(16) . 2_666 ?
N232 Fe02 N212 88.88(16) . . ?
N232 Fe02 N232 180.0 2_666 . ?
N222 Fe02 N212 88.23(16) . . ?
N222 Fe02 N212 91.77(16) 2_666 . ?
N222 Fe02 N212 91.77(16) . 2_666 ?
N222 Fe02 N212 88.23(16) 2_666 2_666 ?
N222 Fe02 N232 90.74(16) . 2_666 ?
N222 Fe02 N232 89.26(16) 2_666 2_666 ?
N222 Fe02 N232 90.74(16) 2_666 . ?
N222 Fe02 N232 89.26(16) . . ?
N222 Fe02 N222 180.0 . 2_666 ?
N122 Fe01 N122 180.0 . 2_677 ?
N122 Fe01 N132 91.85(17) . 2_677 ?
N122 Fe01 N132 88.15(17) . . ?
N122 Fe01 N132 88.15(17) 2_677 2_677 ?
N122 Fe01 N132 91.85(17) 2_677 . ?
N132 Fe01 N132 180.0(3) . 2_677 ?
N112 Fe01 N122 89.22(17) 2_677 2_677 ?
N112 Fe01 N122 90.78(17) 2_677 . ?
N112 Fe01 N122 89.22(17) . . ?
N112 Fe01 N122 90.78(17) . 2_677 ?
N112 Fe01 N132 90.65(17) . 2_677 ?
N112 Fe01 N132 89.36(17) 2_677 2_677 ?
N112 Fe01 N132 89.35(17) . . ?
N112 Fe01 N132 90.65(17) 2_677 . ?
N112 Fe01 N112 180.0 . 2_677 ?
N211 N212 Fe02 118.7(3) . . ?
C213 N212 Fe02 135.6(3) . . ?
C213 N212 N211 105.5(4) . . ?
N231 N232 Fe02 118.9(3) . . ?
C233 N232 Fe02 134.9(4) . . ?
C233 N232 N231 106.1(4) . . ?
N121 N122 Fe01 118.9(3) . . ?
C123 N122 Fe01 134.8(4) . . ?
C123 N122 N121 106.3(4) . . ?
N212 N211 B201 118.5(4) . . ?
C211 N211 N212 109.4(4) . . ?
C211 N211 B201 132.1(4) . . ?
N221 N222 Fe02 119.3(3) . . ?
C223 N222 Fe02 135.3(4) . . ?
C223 N222 N221 105.5(4) . . ?
N131 N132 Fe01 118.5(3) . . ?
C133 N132 Fe01 134.1(4) . . ?
C133 N132 N131 107.2(4) . . ?
N122 N121 B101 118.8(4) . . ?
C121 N121 N122 109.4(4) . . ?
C121 N121 B101 131.8(5) . . ?
N222 N221 B201 117.8(4) . . ?
C221 N221 N222 109.9(4) . . ?
C221 N221 B201 132.2(4) . . ?
N132 N131 B101 119.0(4) . . ?
C131 N131 N132 109.2(4) . . ?
C131 N131 B101 131.7(5) . . ?
N232 N231 B201 118.6(4) . . ?
C231 N231 N232 110.1(4) . . ?
C231 N231 B201 131.3(5) . . ?
N111 N112 Fe01 119.3(3) . . ?
C113 N112 Fe01 133.9(4) . . ?
C113 N112 N111 106.8(4) . . ?
N112 N111 B101 118.3(4) . . ?
C111 N111 N112 109.4(4) . . ?
C111 N111 B101 132.3(5) . . ?
N222 C223 H223 124.5 . . ?
N222 C223 C222 111.0(5) . . ?
C222 C223 H223 124.5 . . ?
N223 C223 N222 122.6(8) . . ?
N223 C223 C222 126.2(8) . . ?
N212 C213 H213 124.1 . . ?
N212 C213 C212 111.9(5) . . ?
N212 C213 N213 122.8(5) . . ?
C212 C213 H213 124.1 . . ?
C212 C213 N213 124.6(6) . . ?
N131 C131 H131 125.6 . . ?
N131 C131 C132 108.8(5) . . ?
C132 C131 H131 125.6 . . ?
N232 C233 H233 124.8 . . ?
N232 C233 C232 110.5(5) . . ?
C232 C233 H233 124.8 . . ?
N233 C233 N232 128.2(10) . . ?
N233 C233 C232 119.8(10) . . ?
N211 C211 H211 125.5 . . ?
N211 C211 C212 109.0(4) . . ?
C212 C211 H211 125.5 . . ?
N132 C133 H133 125.1 . . ?
N132 C133 C132 109.8(5) . . ?
N132 C133 N133 120.3(6) . . ?
C132 C133 H133 125.1 . . ?
C132 C133 N133 129.8(6) . . ?
C131 C132 C133 105.0(5) . . ?
C131 C132 H132 127.5 . . ?
C133 C132 H132 127.5 . . ?
C223 C222 H222 127.6 . . ?
C221 C222 C223 104.8(5) . . ?
C221 C222 H222 127.6 . . ?
C213 C212 H212 127.9 . . ?
C211 C212 C213 104.2(4) . . ?
C211 C212 H212 127.9 . . ?
N221 C221 C222 108.9(5) . . ?
N221 C221 H221 125.6 . . ?
C222 C221 H221 125.6 . . ?
N231 C231 H231 125.9 . . ?
N231 C231 C232 108.2(5) . . ?
C232 C231 H231 125.9 . . ?
N112 C113 H113 125.3 . . ?
N112 C113 C112 109.4(5) . . ?
C112 C113 H113 125.3 . . ?
N122 C123 H123 124.8 . . ?
N122 C123 C122 110.3(5) . . ?
N122 C123 N123 121.3(6) . . ?
C122 C123 H123 124.8 . . ?
N123 C123 C122 128.1(6) . . ?
N121 C121 H121 125.6 . . ?
N121 C121 C122 108.8(5) . . ?
C122 C121 H121 125.6 . . ?
C233 C232 H232 127.5 . . ?
C231 C232 C233 105.1(5) . . ?
C231 C232 H232 127.5 . . ?
C123 C122 H122 127.4 . . ?
C121 C122 C123 105.2(5) . . ?
C121 C122 H122 127.4 . . ?
N111 C111 H111 125.9 . . ?
N111 C111 C112 108.3(5) . . ?
C112 C111 H111 125.9 . . ?
N211 B201 N221 107.3(4) . . ?
N211 B201 N231 108.3(4) . . ?
N211 B201 H201 111.2 . . ?
N221 B201 H201 111.2 . . ?
N231 B201 N221 107.4(4) . . ?
N231 B201 H201 111.2 . . ?
C113 C112 H112 127.0 . . ?
C111 C112 C113 106.1(5) . . ?
C111 C112 H112 127.0 . . ?
N121 B101 H101 111.6 . . ?
N131 B101 N121 107.6(4) . . ?
N131 B101 H101 111.6 . . ?
N111 B101 N121 107.7(5) . . ?
N111 B101 N131 106.5(4) . . ?
N111 B101 H101 111.6 . . ?
C123 N123 H12A 109.2 . . ?
C123 N123 H12B 109.5 . . ?
H12A N123 H12B 109.3 . . ?
C213 N213 H21A 109.7 . . ?
C213 N213 H21B 109.2 . . ?
H21A N213 H21B 109.3 . . ?
C223 N223 H22A 109.5 . . ?
C223 N223 H22B 109.5 . . ?
H22A N223 H22B 101.4 . . ?
C133 N133 H13A 109.2 . . ?
C133 N133 H13B 109.3 . . ?
H13A N133 H13B 109.4 . . ?

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
Fe02 N212 N211 C211 175.0(3) . . . . ?
Fe02 N212 N211 B201 -3.7(5) . . . . ?
Fe02 N212 C213 C212 -174.0(4) . . . . ?
Fe02 N212 C213 N213 15.5(9) . . . . ?
Fe02 N232 N231 C231 178.2(3) . . . . ?
Fe02 N232 N231 B201 -2.8(5) . . . . ?
Fe02 N232 C233 C232 -177.6(4) . . . . ?
Fe02 N232 C233 N233 16.7(15) . . . . ?
Fe02 N222 N221 C221 179.2(3) . . . . ?
Fe02 N222 N221 B201 -4.7(5) . . . . ?
Fe02 N222 C223 C222 -178.8(4) . . . . ?
Fe02 N222 C223 N223 -2.7(10) . . . . ?
Fe01 N122 N121 C121 179.7(4) . . . . ?
Fe01 N122 N121 B101 1.4(6) . . . . ?
Fe01 N122 C123 C122 -179.6(4) . . . . ?
Fe01 N122 C123 N123 6.1(9) . . . . ?
Fe01 N132 N131 C131 174.8(3) . . . . ?
Fe01 N132 N131 B101 -3.1(5) . . . . ?
Fe01 N132 C133 C132 -173.9(3) . . . . ?
Fe01 N132 C133 N133 8.8(9) . . . . ?
Fe01 N112 N111 C111 -179.6(4) . . . . ?
Fe01 N112 N111 B101 1.2(6) . . . . ?
Fe01 N112 C113 C112 179.5(5) . . . . ?
N212 N211 C211 C212 0.5(5) . . . . ?
N212 N211 B201 N221 60.5(5) . . . . ?
N212 N211 B201 N231 -55.2(5) . . . . ?
N212 C213 C212 C211 -0.1(6) . . . . ?
N232 N231 C231 C232 0.0(6) . . . . ?
N232 N231 B201 N211 59.4(5) . . . . ?
N232 N231 B201 N221 -56.2(5) . . . . ?
N232 C233 C232 C231 -0.7(6) . . . . ?
N122 N121 C121 C122 0.2(7) . . . . ?
N122 N121 B101 N131 56.3(6) . . . . ?
N122 N121 B101 N111 -58.1(6) . . . . ?
N122 C123 C122 C121 -0.6(7) . . . . ?
N211 N212 C213 C212 0.4(5) . . . . ?
N211 N212 C213 N213 -170.1(6) . . . . ?
N211 C211 C212 C213 -0.2(6) . . . . ?
N222 N221 C221 C222 -0.3(6) . . . . ?
N222 N221 B201 N211 -55.6(5) . . . . ?
N222 N221 B201 N231 60.7(5) . . . . ?
N222 C223 C222 C221 -0.1(6) . . . . ?
N132 N131 C131 C132 0.5(5) . . . . ?
N132 N131 B101 N121 -55.2(6) . . . . ?
N132 N131 B101 N111 60.1(5) . . . . ?
N132 C133 C132 C131 -0.4(6) . . . . ?
N121 N122 C123 C122 0.8(6) . . . . ?
N121 N122 C123 N123 -173.6(6) . . . . ?
N121 C121 C122 C123 0.3(8) . . . . ?
N221 N222 C223 C222 -0.1(5) . . . . ?
N221 N222 C223 N223 176.0(8) . . . . ?
N131 N132 C133 C132 0.7(5) . . . . ?
N131 N132 C133 N133 -176.7(6) . . . . ?
N131 C131 C132 C133 0.0(6) . . . . ?
N231 N232 C233 C232 0.6(6) . . . . ?
N231 N232 C233 N233 -165.1(13) . . . . ?
N231 C231 C232 C233 0.4(6) . . . . ?
N112 N111 C111 C112 0.0(7) . . . . ?
N112 N111 B101 N121 56.4(6) . . . . ?
N112 N111 B101 N131 -58.8(6) . . . . ?
N112 C113 C112 C111 0.0(8) . . . . ?
N111 N112 C113 C112 0.0(7) . . . . ?
N111 C111 C112 C113 0.0(8) . . . . ?
C223 N222 N221 C221 0.3(5) . . . . ?
C223 N222 N221 B201 176.4(4) . . . . ?
C223 C222 C221 N221 0.2(6) . . . . ?
C213 N212 N211 C211 -0.5(5) . . . . ?
C213 N212 N211 B201 -179.3(4) . . . . ?
C131 N131 B101 N121 127.4(5) . . . . ?
C131 N131 B101 N111 -117.3(6) . . . . ?
C233 N232 N231 C231 -0.4(5) . . . . ?
C233 N232 N231 B201 178.6(4) . . . . ?
C211 N211 B201 N221 -117.9(5) . . . . ?
C211 N211 B201 N231 126.4(5) . . . . ?
C133 N132 N131 C131 -0.7(5) . . . . ?
C133 N132 N131 B101 -178.7(4) . . . . ?
C221 N221 B201 N211 119.5(6) . . . . ?
C221 N221 B201 N231 -124.3(6) . . . . ?
C231 N231 B201 N211 -122.0(5) . . . . ?
C231 N231 B201 N221 122.5(5) . . . . ?
C113 N112 N111 C111 0.0(6) . . . . ?
C113 N112 N111 B101 -179.2(5) . . . . ?
C123 N122 N121 C121 -0.6(6) . . . . ?
C123 N122 N121 B101 -178.9(5) . . . . ?
C121 N121 B101 N131 -121.5(6) . . . . ?
C121 N121 B101 N111 124.0(6) . . . . ?
C111 N111 B101 N121 -122.6(6) . . . . ?
C111 N111 B101 N131 122.3(6) . . . . ?
B201 N211 C211 C212 179.0(5) . . . . ?
B201 N221 C221 C222 -175.7(5) . . . . ?
B201 N231 C231 C232 -178.8(5) . . . . ?
B101 N121 C121 C122 178.2(6) . . . . ?
B101 N131 C131 C132 178.1(5) . . . . ?
B101 N111 C111 C112 179.0(6) . . . . ?
N123 C123 C122 C121 173.2(7) . . . . ?
N213 C213 C212 C211 170.2(6) . . . . ?
N223 C223 C222 C221 -176.0(9) . . . . ?
N233 C233 C232 C231 166.4(11) . . . . ?
N133 C133 C132 C131 176.6(7) . . . . ?

_olex2_submission_original_sample_id CM126
_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_p21onc_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2017281'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;George Washington Univerisity
United States of America
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_p21onc_a            
;
PROBLEM: Short Inter D...A Contact  O121     ..O12A     .       2.09 Ang.
RESPONSE: Due to rotation of pyrazole along B-N bond which lead to disorder of nitro group. The distance is not physically exist. 
;
# Added during the CSD deposition process: Friday 12 November 2021 02:55 PM
# end Validation Reply Form

_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        '[(di3NO2Tp)2Fe]'
_chemical_formula_moiety         'C18 H16 B2 Fe N16 O8, 0.91(C H2 Cl2)'
_chemical_formula_sum            'C18.91 H17.82 B2 Cl1.82 Fe N16 O8'
_chemical_formula_weight         739.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.7878(7)
_cell_length_b                   9.5340(5)
_cell_length_c                   19.5945(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.2920(10)
_cell_angle_gamma                90
_cell_volume                     2910.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.9335.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1497
_exptl_crystal_preparation       'DCM slow evaproation,Magnetic properties'
_exptl_crystal_recrystallization_method 'DCM slow evaporation'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_min         2.293
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5640
_reflns_number_total             6423
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.059
_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     498
_refine_ls_number_reflns         6423
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.058
_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)+(0.0252P)²+2.8347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N13A-O12A \\sim N113-O112
 with sigma of 0.02
 N13A-O11A \\sim N113-O111
 with sigma of 0.02
 C13A-C12A \\sim C113-C112
 with sigma of 0.02
 C13A-N12A \\sim N112-C113
 with sigma of 0.02
 N12A-N11A \\sim N112-N111
 with sigma of 0.02
 N11A-C11A \\sim N111-C111
 with sigma of 0.02
 C13A-N13A \\sim C113-N113
 with sigma of 0.02
 C11A-C12A \\sim C111-C112
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) = Uanis(C213)
Uanis(N11A) = Uanis(N211)
Uanis(C12A) = Uanis(C212)
Uanis(N12A) = Uanis(N212)
Uanis(C11A) = Uanis(C211)
4. Rigid body (RIGU) restrains
 O11A, O12A, N13A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 -1*[Sof(N211)+Sof(N212)+Sof(C211)+Sof(H211)+Sof(C212)+Sof(H212)+Sof(C213)+
 Sof(H213)+Sof(O11A)+Sof(O12A)+Sof(N11A)+Sof(N12A)+Sof(N13A)+Sof(C11A)+
 Sof(H11A)+Sof(C12A)+Sof(H12A)+Sof(C13A)]+1*[Sof(H233)+Sof(O231)+Sof(O232)+
 Sof(N233)]+1*[Sof(H223)+Sof(O221)+Sof(O222)+Sof(N223)]=1 with esd of 0.001
 Sof(O11A)=Sof(O12A)=Sof(N11A)=Sof(N12A)=Sof(N13A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12A)=Sof(C13A)=1-FVAR(1)
 Sof(N211)=Sof(N212)=Sof(C211)=Sof(H211)=Sof(C212)=Sof(H212)=Sof(C213)=
 Sof(H213)=FVAR(1)
 Sof(H233)=1-FVAR(2)
 Sof(O231)=Sof(O232)=Sof(N233)=FVAR(2)
 Sof(H223)=1-FVAR(3)
 Sof(O221)=Sof(O222)=Sof(N223)=FVAR(3)
 Sof(Cl01)=Sof(Cl02)=Sof(C01)=Sof(H01A)=Sof(H01B)=FVAR(4)
6.a Ternary CH refined with riding coordinates and stretchable bonds:
 B101(H101)
6.b Secondary CH2 refined with riding coordinates:
 C01(H01A,H01B)
6.c Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C121(H121), C122(H122), C131(H131), C132(H132),
 C133(H133), C221(H221), C222(H222), C223(H223), C231(H231), C232(H232),
 C233(H233), C211(H211), C212(H212), C213(H213), C11A(H11A), C12A(H12A)
;
_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
Fe01 Fe 0.71793(2) 0.50477(3) 0.39735(2) 0.01429(7) Uani 1 1 d . . . . .
O111 O 0.80469(10) 0.54628(15) 0.65443(7) 0.0297(3) Uani 1 1 d D . . . .
O112 O 0.78866(9) 0.41415(15) 0.56368(7) 0.0286(3) Uani 1 1 d D . . . .
O121 O 0.45320(9) 0.23014(15) 0.29172(8) 0.0301(3) Uani 1 1 d . . . . .
O122 O 0.59017(9) 0.24306(15) 0.32865(8) 0.0325(3) Uani 1 1 d . . . . .
N111 N 0.63217(9) 0.72451(15) 0.47860(8) 0.0164(3) Uani 1 1 d D . . . .
N112 N 0.68657(9) 0.61410(15) 0.49171(7) 0.0161(3) Uani 1 1 d D . . . .
N113 N 0.77216(9) 0.51941(16) 0.59463(7) 0.0182(3) Uani 1 1 d D . . . .
N121 N 0.54091(9) 0.64606(16) 0.36876(8) 0.0173(3) Uani 1 1 d . . . . .
N122 N 0.57574(9) 0.51882(15) 0.36032(8) 0.0171(3) Uani 1 1 d . . . . .
N123 N 0.51852(10) 0.29520(17) 0.31628(8) 0.0210(3) Uani 1 1 d . . . . .
N131 N 0.66599(9) 0.80733(15) 0.36459(7) 0.0160(3) Uani 1 1 d . . . . .
N132 N 0.72387(9) 0.70739(16) 0.35322(8) 0.0176(3) Uani 1 1 d . . . . .
N221 N 0.91019(9) 0.41912(15) 0.39749(8) 0.0170(3) Uani 1 1 d . . . . .
N222 N 0.86774(9) 0.52264(15) 0.42545(7) 0.0154(3) Uani 1 1 d . . . . .
N231 N 0.81089(9) 0.22491(15) 0.42111(7) 0.0157(3) Uani 1 1 d . . . . .
N232 N 0.73774(9) 0.28744(15) 0.43357(7) 0.0153(3) Uani 1 1 d . . . . .
C111 C 0.62354(11) 0.79266(19) 0.53780(9) 0.0200(4) Uani 1 1 d D . . . .
H111 H 0.587919 0.871839 0.541194 0.031(6) Uiso 1 1 calc R . . . .
C112 C 0.67480(12) 0.72824(19) 0.59201(9) 0.0206(4) Uani 1 1 d D . . . .
H112 H 0.683130 0.752405 0.639660 0.029(6) Uiso 1 1 calc R . . . .
C113 C 0.71148(11) 0.61917(19) 0.56012(9) 0.0171(3) Uani 1 1 d D . . . .
C121 C 0.45526(11) 0.6456(2) 0.34607(9) 0.0201(4) Uani 1 1 d . . . . .
H121 H 0.417791 0.723305 0.346931 0.024 Uiso 1 1 calc R U . . .
C122 C 0.43164(11) 0.5144(2) 0.32166(9) 0.0206(4) Uani 1 1 d . . . . .
H122 H 0.376068 0.481615 0.302468 0.022(5) Uiso 1 1 calc R . . . .
C123 C 0.50843(11) 0.44107(19) 0.33172(9) 0.0182(3) Uani 1 1 d . . . . .
C131 C 0.68470(11) 0.92946(19) 0.33634(9) 0.0189(3) Uani 1 1 d . . . . .
H131 H 0.653780 1.014715 0.337379 0.023(5) Uiso 1 1 calc R . . . .
C132 C 0.75649(12) 0.9100(2) 0.30554(9) 0.0210(4) Uani 1 1 d . . . . .
H132 H 0.784807 0.977583 0.281592 0.027(6) Uiso 1 1 calc R . . . .
C133 C 0.77822(11) 0.7700(2) 0.31728(9) 0.0194(4) Uani 1 1 d . . . . .
H133 H 0.825330 0.724828 0.301850 0.022(5) Uiso 1 1 calc R . . . .
C221 C 0.99194(11) 0.4560(2) 0.39389(10) 0.0220(4) Uani 1 1 d . . . . .
H221 H 1.032816 0.399847 0.375829 0.034(6) Uiso 1 1 calc R . . . .
C222 C 1.00593(11) 0.5885(2) 0.42077(10) 0.0222(4) Uani 1 1 d . . . . .
H222 H 1.056895 0.643091 0.425435 0.026(6) Uiso 1 1 calc R . . . .
C223 C 0.92745(11) 0.62330(19) 0.43944(9) 0.0183(3) Uani 1 1 d . . . . .
H223 H 0.916956 0.710286 0.460206 0.022 Uiso 0.034(3) 1 calc R U P A 1
C231 C 0.82421(11) 0.10290(19) 0.45629(9) 0.0186(3) Uani 1 1 d . . . . .
H231 H 0.871629 0.041784 0.455782 0.023(5) Uiso 1 1 calc R . . . .
C232 C 0.75815(11) 0.08153(19) 0.49287(9) 0.0182(3) Uani 1 1 d . . . . .
H232 H 0.749656 0.005496 0.522368 0.023(5) Uiso 1 1 calc R . . . .
C233 C 0.70694(11) 0.19855(18) 0.47604(9) 0.0163(3) Uani 1 1 d . . . . .
H233 H 0.654750 0.213988 0.493169 0.020 Uiso 0.010(3) 1 calc R U P B 2
B101 B 0.59342(12) 0.7703(2) 0.40415(10) 0.0179(4) Uani 1 1 d . . . . .
H101 H 0.5514(8) 0.8617(17) 0.40603(11) 0.016(5) Uiso 1 1 calc R . . . .
B201 B 0.86409(12) 0.2835(2) 0.36786(11) 0.0179(4) Uani 1 1 d . . . . .
H201 H 0.9121(13) 0.207(2) 0.3582(11) 0.023(5) Uiso 1 1 d . . . . .
O231 O 0.60074(9) 0.13826(15) 0.53617(8) 0.0280(4) Uani 0.990(3) 1 d . . P B 1
O232 O 0.59089(8) 0.33999(14) 0.48374(7) 0.0262(3) Uani 0.990(3) 1 d . . P B 1
N233 N 0.62716(9) 0.22863(16) 0.49971(8) 0.0184(3) Uani 0.990(3) 1 d . . P B 1
O221 O 0.96761(9) 0.84072(14) 0.48029(8) 0.0265(4) Uani 0.966(3) 1 d . . P A 2
O222 O 0.84178(9) 0.76540(15) 0.49370(8) 0.0267(4) Uani 0.966(3) 1 d . . P A 2
N223 N 0.91017(9) 0.75093(16) 0.47314(8) 0.0180(3) Uani 0.966(3) 1 d . . P A 2
N211 N 0.80415(12) 0.32057(19) 0.30032(9) 0.0162(4) Uani 0.956(2) 1 d . . P C 3
N212 N 0.74334(11) 0.4220(2) 0.30061(9) 0.0168(4) Uani 0.956(2) 1 d . . P C 3
C211 C 0.80430(15) 0.2746(2) 0.23536(12) 0.0200(4) Uani 0.956(2) 1 d . . P C 3
H211 H 0.840912 0.204300 0.221873 0.028(6) Uiso 0.956(2) 1 calc R . P C 3
C212 C 0.74210(14) 0.3472(2) 0.19181(10) 0.0224(4) Uani 0.956(2) 1 d . . P C 3
H212 H 0.727251 0.337711 0.143085 0.027 Uiso 0.956(2) 1 calc R U P C 3
C213 C 0.70569(13) 0.4378(2) 0.23506(10) 0.0205(4) Uani 0.956(2) 1 d . . P C 3
H213 H 0.660426 0.501836 0.219889 0.025 Uiso 0.956(2) 1 calc R U P C 3
O11A O 0.644(3) 0.461(4) 0.1378(15) 0.047(10) Uani 0.044(2) 1 d D . P C -3
O12A O 0.645(3) 0.584(4) 0.2362(16) 0.043(10) Uani 0.044(2) 1 d D . P C -3
N11A N 0.831(3) 0.310(5) 0.314(2) 0.0162(4) Uani 0.044(2) 1 d D . P C -3
N12A N 0.764(3) 0.397(6) 0.298(2) 0.0168(4) Uani 0.044(2) 1 d D . P C -3
N13A N 0.664(3) 0.491(4) 0.1994(16) 0.045(11) Uani 0.044(2) 1 d D . P C -3
C11A C 0.843(3) 0.245(5) 0.252(2) 0.0200(4) Uani 0.044(2) 1 d D . P C -3
H11A H 0.884876 0.176005 0.246241 0.024 Uiso 0.044(2) 1 calc R U P C -3
C12A C 0.782(3) 0.302(5) 0.203(3) 0.0224(4) Uani 0.044(2) 1 d D . P C -3
H12A H 0.774528 0.277244 0.155594 0.027 Uiso 0.044(2) 1 calc R U P C -3
C13A C 0.732(3) 0.400(5) 0.229(2) 0.0205(4) Uani 0.044(2) 1 d D . P C -3
Cl01 Cl 0.88746(4) 0.85878(6) 0.66829(3) 0.03314(17) Uani 0.910(2) 1 d . . P .
.
Cl02 Cl 1.01237(4) 1.08244(8) 0.70598(4) 0.0465(2) Uani 0.910(2) 1 d . . P . .
C01 C 0.93650(13) 1.0095(2) 0.64042(11) 0.0252(5) Uani 0.910(2) 1 d . . P . .
H01A H 0.965038 0.984618 0.600644 0.026(6) Uiso 0.910(2) 1 calc R . P . .
H01B H 0.891822 1.080310 0.624503 0.033(7) Uiso 0.910(2) 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N112 2.2462(14) . ?
Fe01 N122 2.2490(15) . ?
Fe01 N132 2.1246(15) . ?
Fe01 N222 2.3463(14) . ?
Fe01 N232 2.1962(14) . ?
Fe01 N212 2.1499(17) . ?
Fe01 N12A 2.42(5) . ?
O111 N113 1.2281(19) . ?
O112 N113 1.222(2) . ?
O121 N123 1.233(2) . ?
O122 N123 1.224(2) . ?
N111 N112 1.357(2) . ?
N111 C111 1.356(2) . ?
N111 B101 1.551(2) . ?
N112 C113 1.336(2) . ?
N113 C113 1.439(2) . ?
N121 N122 1.353(2) . ?
N121 C121 1.353(2) . ?
N121 B101 1.544(2) . ?
N122 C123 1.342(2) . ?
N123 C123 1.438(2) . ?
N131 N132 1.363(2) . ?
N131 C131 1.342(2) . ?
N131 B101 1.525(2) . ?
N132 C133 1.335(2) . ?
N221 N222 1.357(2) . ?
N221 C221 1.351(2) . ?
N221 B201 1.550(2) . ?
N222 C223 1.342(2) . ?
N231 N232 1.3563(19) . ?
N231 C231 1.351(2) . ?
N231 B201 1.546(2) . ?
N232 C233 1.333(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.372(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.387(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.369(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.386(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.380(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.389(3) . ?
C133 H133 0.9500 . ?
C221 H221 0.9500 . ?
C221 C222 1.373(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.388(2) . ?
C223 H223 0.9500 . ?
C223 N223 1.431(2) . ?
C231 H231 0.9500 . ?
C231 C232 1.373(2) . ?
C232 H232 0.9500 . ?
C232 C233 1.386(2) . ?
C233 H233 0.9500 . ?
C233 N233 1.440(2) . ?
B101 H101 1.10(2) . ?
B201 H201 1.09(2) . ?
B201 N211 1.539(3) . ?
B201 N11A 1.13(4) . ?
O231 N233 1.234(2) . ?
O232 N233 1.223(2) . ?
O221 N223 1.239(2) . ?
O222 N223 1.220(2) . ?
N211 N212 1.363(2) . ?
N211 C211 1.347(3) . ?
N211 N12A 0.96(5) . ?
N211 C11A 1.40(4) . ?
N211 C12A 1.89(5) . ?
N211 C13A 1.82(3) . ?
N212 C213 1.334(2) . ?
N212 N11A 1.74(4) . ?
N212 C13A 1.40(4) . ?
C211 H211 0.9500 . ?
C211 C212 1.379(3) . ?
C211 N11A 1.56(4) . ?
C211 N12A 1.87(5) . ?
C211 C11A 0.71(5) . ?
C211 C12A 0.72(5) . ?
C211 C13A 1.65(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.397(3) . ?
C212 N13A 1.86(3) . ?
C212 C12A 0.76(5) . ?
C212 C13A 0.93(4) . ?
C213 H213 0.9500 . ?
C213 O12A 1.70(3) . ?
C213 N12A 1.46(4) . ?
C213 N13A 1.01(3) . ?
C213 C12A 1.94(4) . ?
C213 C13A 0.57(4) . ?
O11A N13A 1.233(19) . ?
O12A N13A 1.213(19) . ?
N11A N12A 1.34(2) . ?
N11A C11A 1.39(2) . ?
N12A C13A 1.36(2) . ?
N13A C13A 1.43(2) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.37(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.37(2) . ?
Cl01 C01 1.760(2) . ?
Cl02 C01 1.753(2) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N112 Fe01 N122 84.07(5) . . ?
N112 Fe01 N222 96.95(5) . . ?
N112 Fe01 N12A 174.9(13) . . ?
N122 Fe01 N222 170.83(5) . . ?
N122 Fe01 N12A 100.4(11) . . ?
N132 Fe01 N112 86.74(5) . . ?
N132 Fe01 N122 85.52(5) . . ?
N132 Fe01 N222 85.44(5) . . ?
N132 Fe01 N232 167.42(5) . . ?
N132 Fe01 N212 87.03(7) . . ?
N132 Fe01 N12A 91.2(14) . . ?
N222 Fe01 N12A 78.3(11) . . ?
N232 Fe01 N112 102.16(5) . . ?
N232 Fe01 N122 104.07(5) . . ?
N232 Fe01 N222 84.67(5) . . ?
N232 Fe01 N12A 79.2(14) . . ?
N212 Fe01 N112 173.38(6) . . ?
N212 Fe01 N122 93.21(6) . . ?
N212 Fe01 N222 84.78(6) . . ?
N212 Fe01 N232 84.35(7) . . ?
N212 Fe01 N12A 8.0(10) . . ?
N112 N111 B101 122.54(14) . . ?
C111 N111 N112 110.98(14) . . ?
C111 N111 B101 126.25(15) . . ?
N111 N112 Fe01 114.91(10) . . ?
C113 N112 Fe01 140.77(12) . . ?
C113 N112 N111 103.69(14) . . ?
O111 N113 C113 117.04(15) . . ?
O112 N113 O111 123.70(16) . . ?
O112 N113 C113 119.26(15) . . ?
N122 N121 C121 111.17(15) . . ?
N122 N121 B101 122.89(14) . . ?
C121 N121 B101 125.84(15) . . ?
N121 N122 Fe01 114.72(10) . . ?
C123 N122 Fe01 141.61(12) . . ?
C123 N122 N121 103.66(14) . . ?
O121 N123 C123 117.06(15) . . ?
O122 N123 O121 124.15(17) . . ?
O122 N123 C123 118.79(15) . . ?
N132 N131 B101 119.97(14) . . ?
C131 N131 N132 109.94(14) . . ?
C131 N131 B101 130.09(15) . . ?
N131 N132 Fe01 119.62(11) . . ?
C133 N132 Fe01 134.04(12) . . ?
C133 N132 N131 106.17(14) . . ?
N222 N221 B201 121.68(13) . . ?
C221 N221 N222 111.71(15) . . ?
C221 N221 B201 126.36(15) . . ?
N221 N222 Fe01 113.41(10) . . ?
C223 N222 Fe01 138.42(12) . . ?
C223 N222 N221 103.06(13) . . ?
N232 N231 B201 122.26(14) . . ?
C231 N231 N232 110.70(14) . . ?
C231 N231 B201 126.78(14) . . ?
N231 N232 Fe01 115.94(10) . . ?
C233 N232 Fe01 138.95(11) . . ?
C233 N232 N231 103.88(13) . . ?
N111 C111 H111 125.7 . . ?
N111 C111 C112 108.64(16) . . ?
C112 C111 H111 125.7 . . ?
C111 C112 H112 128.5 . . ?
C111 C112 C113 102.93(16) . . ?
C113 C112 H112 128.5 . . ?
N112 C113 N113 120.90(15) . . ?
N112 C113 C112 113.74(16) . . ?
C112 C113 N113 125.35(16) . . ?
N121 C121 H121 125.7 . . ?
N121 C121 C122 108.61(16) . . ?
C122 C121 H121 125.7 . . ?
C121 C122 H122 128.4 . . ?
C121 C122 C123 103.22(16) . . ?
C123 C122 H122 128.4 . . ?
N122 C123 N123 121.01(16) . . ?
N122 C123 C122 113.34(17) . . ?
C122 C123 N123 125.62(16) . . ?
N131 C131 H131 125.8 . . ?
N131 C131 C132 108.35(16) . . ?
C132 C131 H131 125.8 . . ?
C131 C132 H132 127.6 . . ?
C131 C132 C133 104.77(16) . . ?
C133 C132 H132 127.6 . . ?
N132 C133 C132 110.76(16) . . ?
N132 C133 H133 124.6 . . ?
C132 C133 H133 124.6 . . ?
N221 C221 H221 125.8 . . ?
N221 C221 C222 108.41(16) . . ?
C222 C221 H221 125.8 . . ?
C221 C222 H222 128.5 . . ?
C221 C222 C223 103.05(16) . . ?
C223 C222 H222 128.5 . . ?
N222 C223 C222 113.76(16) . . ?
N222 C223 H223 123.1 . . ?
N222 C223 N223 121.47(15) . . ?
C222 C223 H223 123.1 . . ?
C222 C223 N223 124.72(16) . . ?
N231 C231 H231 125.5 . . ?
N231 C231 C232 108.99(15) . . ?
C232 C231 H231 125.5 . . ?
C231 C232 H232 128.7 . . ?
C231 C232 C233 102.67(15) . . ?
C233 C232 H232 128.7 . . ?
N232 C233 C232 113.74(15) . . ?
N232 C233 H233 123.1 . . ?
N232 C233 N233 120.05(15) . . ?
C232 C233 H233 123.1 . . ?
C232 C233 N233 126.21(16) . . ?
N111 B101 H101 109.9 . . ?
N121 B101 N111 107.97(14) . . ?
N121 B101 H101 109.9 . . ?
N131 B101 N111 109.19(14) . . ?
N131 B101 N121 110.02(14) . . ?
N131 B101 H101 109.9 . . ?
N221 B201 H201 108.9(11) . . ?
N231 B201 N221 108.80(14) . . ?
N231 B201 H201 110.3(11) . . ?
N211 B201 N221 108.50(15) . . ?
N211 B201 N231 109.74(15) . . ?
N211 B201 H201 110.6(11) . . ?
N11A B201 N221 107(3) . . ?
N11A B201 N231 120(2) . . ?
N11A B201 H201 102(2) . . ?
N11A B201 N211 11(2) . . ?
O231 N233 C233 116.26(15) . . ?
O232 N233 C233 119.24(14) . . ?
O232 N233 O231 124.50(15) . . ?
O221 N223 C223 116.69(15) . . ?
O222 N223 C223 119.56(15) . . ?
O222 N223 O221 123.75(16) . . ?
B201 N211 C12A 146.7(14) . . ?
B201 N211 C13A 167.9(15) . . ?
N212 N211 B201 119.66(15) . . ?
N212 N211 C11A 139(2) . . ?
N212 N211 C12A 93.0(14) . . ?
N212 N211 C13A 49.6(14) . . ?
C211 N211 B201 130.07(18) . . ?
C211 N211 N212 110.09(19) . . ?
C211 N211 C11A 30(2) . . ?
C211 N211 C12A 17.3(13) . . ?
C211 N211 C13A 60.5(14) . . ?
N12A N211 B201 122(3) . . ?
N12A N211 N212 5(3) . . ?
N12A N211 C211 107(3) . . ?
N12A N211 C11A 135(3) . . ?
N12A N211 C12A 90(2) . . ?
N12A N211 C13A 47(2) . . ?
C11A N211 B201 100(2) . . ?
C11A N211 C12A 46.3(14) . . ?
C11A N211 C13A 90(2) . . ?
C13A N211 C12A 43.4(10) . . ?
N211 N212 Fe01 119.72(13) . . ?
N211 N212 N11A 10.8(13) . . ?
N211 N212 C13A 82.4(14) . . ?
C213 N212 Fe01 133.62(13) . . ?
C213 N212 N211 106.31(17) . . ?
C213 N212 N11A 115.5(12) . . ?
C213 N212 C13A 24.1(14) . . ?
N11A N212 Fe01 110.8(12) . . ?
C13A N212 Fe01 157.7(14) . . ?
C13A N212 N11A 91.4(18) . . ?
N211 C211 H211 125.9 . . ?
N211 C211 C212 108.17(18) . . ?
N211 C211 N11A 16.9(15) . . ?
N211 C211 N12A 29.3(13) . . ?
N211 C211 C13A 74.1(15) . . ?
C212 C211 H211 125.9 . . ?
C212 C211 N11A 123.8(17) . . ?
C212 C211 N12A 79.0(13) . . ?
C212 C211 C13A 34.2(15) . . ?
N11A C211 H211 110.0 . . ?
N11A C211 N12A 45.0(12) . . ?
N11A C211 C13A 90(2) . . ?
N12A C211 H211 155.0 . . ?
C11A C211 N211 79(3) . . ?
C11A C211 H211 48.0 . . ?
C11A C211 C212 166(3) . . ?
C11A C211 N11A 63(3) . . ?
C11A C211 N12A 107(3) . . ?
C11A C211 C12A 145(5) . . ?
C11A C211 C13A 150(3) . . ?
C12A C211 N211 129(3) . . ?
C12A C211 H211 104.5 . . ?
C12A C211 C212 22(3) . . ?
C12A C211 N11A 143(4) . . ?
C12A C211 N12A 100(3) . . ?
C12A C211 C13A 55(3) . . ?
C13A C211 H211 159.9 . . ?
C13A C211 N12A 44.8(12) . . ?
C211 C212 H212 127.6 . . ?
C211 C212 C213 104.88(17) . . ?
C211 C212 N13A 137.1(9) . . ?
C213 C212 H212 127.6 . . ?
C213 C212 N13A 32.3(9) . . ?
N13A C212 H212 95.3 . . ?
C12A C212 C211 21(3) . . ?
C12A C212 H212 107.2 . . ?
C12A C212 C213 125(3) . . ?
C12A C212 N13A 156(3) . . ?
C12A C212 C13A 108(4) . . ?
C13A C212 C211 89(2) . . ?
C13A C212 H212 143.3 . . ?
C13A C212 C213 16(2) . . ?
C13A C212 N13A 48.2(19) . . ?
N212 C213 C212 110.54(18) . . ?
N212 C213 H213 124.7 . . ?
N212 C213 O12A 104.2(11) . . ?
N212 C213 N12A 16(2) . . ?
N212 C213 C12A 91.9(15) . . ?
C212 C213 H213 124.7 . . ?
C212 C213 O12A 143.7(11) . . ?
C212 C213 N12A 94(2) . . ?
C212 C213 C12A 18.8(15) . . ?
O12A C213 H213 22.7 . . ?
O12A C213 C12A 159(2) . . ?
N12A C213 H213 140.8 . . ?
N12A C213 O12A 119(2) . . ?
N12A C213 C12A 76(3) . . ?
N13A C213 N212 149.1(17) . . ?
N13A C213 C212 100.1(17) . . ?
N13A C213 H213 24.9 . . ?
N13A C213 O12A 45.0(15) . . ?
N13A C213 N12A 164(3) . . ?
N13A C213 C12A 119(2) . . ?
C12A C213 H213 143.3 . . ?
C13A C213 N212 84(4) . . ?
C13A C213 C212 27(4) . . ?
C13A C213 H213 150.5 . . ?
C13A C213 O12A 161(5) . . ?
C13A C213 N12A 68(4) . . ?
C13A C213 N13A 126(4) . . ?
C13A C213 C12A 9(5) . . ?
N13A O12A C213 36.2(17) . . ?
B201 N11A N212 120(3) . . ?
B201 N11A C211 153(4) . . ?
B201 N11A N12A 125(4) . . ?
B201 N11A C11A 128(4) . . ?
C211 N11A N212 84(2) . . ?
N12A N11A N212 5(2) . . ?
N12A N11A C211 80(3) . . ?
N12A N11A C11A 107(4) . . ?
C11A N11A N212 111(3) . . ?
C11A N11A C211 27(2) . . ?
N211 N12A Fe01 124(3) . . ?
N211 N12A C211 43(2) . . ?
N211 N12A C213 125(4) . . ?
N211 N12A N11A 14.1(19) . . ?
N211 N12A C13A 102(4) . . ?
C211 N12A Fe01 166(3) . . ?
C213 N12A Fe01 109(3) . . ?
C213 N12A C211 82(2) . . ?
N11A N12A Fe01 114(3) . . ?
N11A N12A C211 55(2) . . ?
N11A N12A C213 137(4) . . ?
N11A N12A C13A 114(4) . . ?
C13A N12A Fe01 132(3) . . ?
C13A N12A C211 59(2) . . ?
C13A N12A C213 23.0(18) . . ?
C213 N13A C212 47.6(13) . . ?
C213 N13A O11A 127(3) . . ?
C213 N13A O12A 99(3) . . ?
C213 N13A C13A 19.1(19) . . ?
O11A N13A C212 80(3) . . ?
O11A N13A C13A 109(3) . . ?
O12A N13A C212 145(3) . . ?
O12A N13A O11A 135(4) . . ?
O12A N13A C13A 116(3) . . ?
C13A N13A C212 28.9(19) . . ?
N211 C11A H11A 146.0 . . ?
C211 C11A N211 71(3) . . ?
C211 C11A N11A 90(4) . . ?
C211 C11A H11A 141.1 . . ?
C211 C11A C12A 17(3) . . ?
N11A C11A N211 19.7(18) . . ?
N11A C11A H11A 127.7 . . ?
C12A C11A N211 86(3) . . ?
C12A C11A N11A 105(4) . . ?
C12A C11A H11A 127.7 . . ?
N211 C12A C213 68.7(14) . . ?
N211 C12A H12A 170.0 . . ?
C211 C12A N211 34(2) . . ?
C211 C12A C212 136(6) . . ?
C211 C12A C213 102(4) . . ?
C211 C12A C11A 17(3) . . ?
C211 C12A H12A 136.7 . . ?
C211 C12A C13A 99(4) . . ?
C212 C12A N211 105(4) . . ?
C212 C12A C213 36(2) . . ?
C212 C12A C11A 152(5) . . ?
C212 C12A H12A 83.9 . . ?
C212 C12A C13A 40(3) . . ?
C213 C12A H12A 120.1 . . ?
C11A C12A N211 48(2) . . ?
C11A C12A C213 116(3) . . ?
C11A C12A H12A 123.4 . . ?
C11A C12A C13A 113(4) . . ?
C13A C12A N211 66(2) . . ?
C13A C12A C213 3.6(19) . . ?
C13A C12A H12A 123.4 . . ?
N212 C13A N211 48.0(11) . . ?
N212 C13A C211 93.4(19) . . ?
N212 C13A N13A 107(3) . . ?
C211 C13A N211 45.4(9) . . ?
C212 C13A N211 102(3) . . ?
C212 C13A N212 150(3) . . ?
C212 C13A C211 56.9(18) . . ?
C212 C13A N12A 133(4) . . ?
C212 C13A N13A 103(3) . . ?
C212 C13A C12A 32(3) . . ?
C213 C13A N211 119(5) . . ?
C213 C13A N212 72(4) . . ?
C213 C13A C211 163(6) . . ?
C213 C13A C212 136(6) . . ?
C213 C13A N12A 89(5) . . ?
C213 C13A N13A 35(3) . . ?
C213 C13A C12A 168(7) . . ?
N12A C13A N211 31(2) . . ?
N12A C13A N212 17(2) . . ?
N12A C13A C211 76(3) . . ?
N12A C13A N13A 124(4) . . ?
N12A C13A C12A 102(4) . . ?
N13A C13A N211 155(3) . . ?
N13A C13A C211 160(3) . . ?
C12A C13A N211 71(3) . . ?
C12A C13A N212 119(3) . . ?
C12A C13A C211 26(2) . . ?
C12A C13A N13A 134(4) . . ?
Cl01 C01 H01A 109.1 . . ?
Cl01 C01 H01B 109.1 . . ?
Cl02 C01 Cl01 112.30(12) . . ?
Cl02 C01 H01A 109.1 . . ?
Cl02 C01 H01B 109.1 . . ?
H01A C01 H01B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N112 C113 N113 -8.8(3) . . . . ?
Fe01 N112 C113 C112 170.14(14) . . . . ?
Fe01 N122 C123 N123 0.8(3) . . . . ?
Fe01 N122 C123 C122 178.90(14) . . . . ?
Fe01 N132 C133 C132 -174.77(13) . . . . ?
Fe01 N222 C223 C222 -150.46(14) . . . . ?
Fe01 N222 C223 N223 31.9(3) . . . . ?
Fe01 N232 C233 C232 -164.71(13) . . . . ?
Fe01 N232 C233 N233 15.5(3) . . . . ?
Fe01 N212 C213 C212 -173.21(16) . . . . ?
Fe01 N212 C213 O12A 17.4(16) . . . . ?
Fe01 N212 C213 N12A 177(9) . . . . ?
Fe01 N212 C213 N13A 14(6) . . . . ?
Fe01 N212 C213 C12A -175.8(15) . . . . ?
Fe01 N212 C213 C13A -180(5) . . . . ?
Fe01 N212 N11A B201 4(5) . . . . ?
Fe01 N212 N11A C211 171.2(11) . . . . ?
Fe01 N212 N11A N12A -165(31) . . . . ?
Fe01 N212 N11A C11A 174(3) . . . . ?
Fe01 N212 C13A N211 -173(5) . . . . ?
Fe01 N212 C13A C211 -171(3) . . . . ?
Fe01 N212 C13A C212 -161(5) . . . . ?
Fe01 N212 C13A C213 1(10) . . . . ?
Fe01 N212 C13A N12A 177(11) . . . . ?
Fe01 N212 C13A N13A 6(9) . . . . ?
Fe01 N212 C13A C12A -173(3) . . . . ?
Fe01 N12A C13A N211 -166(9) . . . . ?
Fe01 N12A C13A N212 -1(5) . . . . ?
Fe01 N12A C13A C211 -169(5) . . . . ?
Fe01 N12A C13A C212 -166(5) . . . . ?
Fe01 N12A C13A C213 2(9) . . . . ?
Fe01 N12A C13A N13A 9(9) . . . . ?
Fe01 N12A C13A C12A -172(5) . . . . ?
O111 N113 C113 N112 166.07(16) . . . . ?
O111 N113 C113 C112 -12.7(2) . . . . ?
O112 N113 C113 N112 -13.8(2) . . . . ?
O112 N113 C113 C112 167.33(17) . . . . ?
O121 N123 C123 N122 178.15(16) . . . . ?
O121 N123 C123 C122 0.3(3) . . . . ?
O122 N123 C123 N122 -1.2(3) . . . . ?
O122 N123 C123 C122 -179.02(18) . . . . ?
N111 N112 C113 N113 -178.52(14) . . . . ?
N111 N112 C113 C112 0.42(19) . . . . ?
N111 C111 C112 C113 -0.91(19) . . . . ?
N112 N111 C111 C112 1.3(2) . . . . ?
N112 N111 B101 N121 60.22(19) . . . . ?
N112 N111 B101 N131 -59.4(2) . . . . ?
N121 N122 C123 N123 -178.15(15) . . . . ?
N121 N122 C123 C122 -0.1(2) . . . . ?
N121 C121 C122 C123 -0.1(2) . . . . ?
N122 N121 C121 C122 0.0(2) . . . . ?
N122 N121 B101 N111 -59.0(2) . . . . ?
N122 N121 B101 N131 60.1(2) . . . . ?
N131 N132 C133 C132 0.4(2) . . . . ?
N131 C131 C132 C133 0.2(2) . . . . ?
N132 N131 C131 C132 0.0(2) . . . . ?
N132 N131 B101 N111 62.3(2) . . . . ?
N132 N131 B101 N121 -56.0(2) . . . . ?
N221 N222 C223 C222 0.7(2) . . . . ?
N221 N222 C223 N223 -176.93(15) . . . . ?
N221 C221 C222 C223 -0.1(2) . . . . ?
N221 B201 N211 N212 -55.9(2) . . . . ?
N221 B201 N211 C211 118.7(2) . . . . ?
N221 B201 N211 N12A -50(4) . . . . ?
N221 B201 N211 C11A 114.8(19) . . . . ?
N221 B201 N211 C12A 111(3) . . . . ?
N221 B201 N211 C13A -30(8) . . . . ?
N221 B201 N11A N212 -70(4) . . . . ?
N221 B201 N11A C211 139(8) . . . . ?
N221 B201 N11A N12A -69(6) . . . . ?
N221 B201 N11A C11A 122(5) . . . . ?
N222 N221 C221 C222 0.5(2) . . . . ?
N222 N221 B201 N231 -48.3(2) . . . . ?
N222 N221 B201 N211 71.09(19) . . . . ?
N222 N221 B201 N11A 82(2) . . . . ?
N222 C223 N223 O221 -176.03(16) . . . . ?
N222 C223 N223 O222 4.8(3) . . . . ?
N231 N232 C233 C232 1.19(19) . . . . ?
N231 N232 C233 N233 -178.56(15) . . . . ?
N231 C231 C232 C233 0.11(19) . . . . ?
N231 B201 N211 N212 62.8(2) . . . . ?
N231 B201 N211 C211 -122.5(2) . . . . ?
N231 B201 N211 N12A 68(4) . . . . ?
N231 B201 N211 C11A -126.5(19) . . . . ?
N231 B201 N211 C12A -130(3) . . . . ?
N231 B201 N211 C13A 89(8) . . . . ?
N231 B201 N11A N212 54(5) . . . . ?
N231 B201 N11A C211 -97(8) . . . . ?
N231 B201 N11A N12A 55(6) . . . . ?
N231 B201 N11A C11A -114(5) . . . . ?
N232 N231 C231 C232 0.6(2) . . . . ?
N232 N231 B201 N221 72.25(19) . . . . ?
N232 N231 B201 N211 -46.3(2) . . . . ?
N232 N231 B201 N11A -51(3) . . . . ?
N232 C233 N233 O231 176.62(16) . . . . ?
N232 C233 N233 O232 -4.3(2) . . . . ?
C111 N111 N112 Fe01 -173.87(11) . . . . ?
C111 N111 N112 C113 -1.02(18) . . . . ?
C111 N111 B101 N121 -125.78(17) . . . . ?
C111 N111 B101 N131 114.61(18) . . . . ?
C111 C112 C113 N112 0.3(2) . . . . ?
C111 C112 C113 N113 179.19(16) . . . . ?
C121 N121 N122 Fe01 -179.27(11) . . . . ?
C121 N121 N122 C123 0.03(18) . . . . ?
C121 N121 B101 N111 116.91(17) . . . . ?
C121 N121 B101 N131 -124.01(17) . . . . ?
C121 C122 C123 N122 0.1(2) . . . . ?
C121 C122 C123 N123 178.06(16) . . . . ?
C131 N131 N132 Fe01 175.73(11) . . . . ?
C131 N131 N132 C133 -0.26(19) . . . . ?
C131 N131 B101 N111 -118.11(19) . . . . ?
C131 N131 B101 N121 123.56(18) . . . . ?
C131 C132 C133 N132 -0.3(2) . . . . ?
C221 N221 N222 Fe01 158.87(12) . . . . ?
C221 N221 N222 C223 -0.71(19) . . . . ?
C221 N221 B201 N231 137.99(17) . . . . ?
C221 N221 B201 N211 -102.66(19) . . . . ?
C221 N221 B201 N11A -91(2) . . . . ?
C221 C222 C223 N222 -0.4(2) . . . . ?
C221 C222 C223 N223 177.12(17) . . . . ?
C222 C223 N223 O221 6.6(3) . . . . ?
C222 C223 N223 O222 -172.56(18) . . . . ?
C231 N231 N232 Fe01 168.67(11) . . . . ?
C231 N231 N232 C233 -1.08(18) . . . . ?
C231 N231 B201 N221 -114.06(18) . . . . ?
C231 N231 B201 N211 127.37(18) . . . . ?
C231 N231 B201 N11A 123(3) . . . . ?
C231 C232 C233 N232 -0.8(2) . . . . ?
C231 C232 C233 N233 178.90(16) . . . . ?
C232 C233 N233 O231 -3.1(3) . . . . ?
C232 C233 N233 O232 176.00(17) . . . . ?
B101 N111 N112 Fe01 0.95(19) . . . . ?
B101 N111 N112 C113 173.81(15) . . . . ?
B101 N111 C111 C112 -173.33(16) . . . . ?
B101 N121 N122 Fe01 -2.80(19) . . . . ?
B101 N121 N122 C123 176.50(15) . . . . ?
B101 N121 C121 C122 -176.33(16) . . . . ?
B101 N131 N132 Fe01 -4.6(2) . . . . ?
B101 N131 N132 C133 179.40(15) . . . . ?
B101 N131 C131 C132 -179.57(17) . . . . ?
B201 N221 N222 Fe01 -15.72(19) . . . . ?
B201 N221 N222 C223 -175.30(15) . . . . ?
B201 N221 C221 C222 174.78(16) . . . . ?
B201 N231 N232 Fe01 -16.73(19) . . . . ?
B201 N231 N232 C233 173.52(15) . . . . ?
B201 N231 C231 C232 -173.68(16) . . . . ?
B201 N211 N212 Fe01 -10.0(2) . . . . ?
B201 N211 N212 C213 175.86(18) . . . . ?
B201 N211 N212 N11A 26(9) . . . . ?
B201 N211 N212 C13A 173(2) . . . . ?
B201 N211 C211 C212 -175.14(19) . . . . ?
B201 N211 C211 N11A -17(7) . . . . ?
B201 N211 C211 N12A -170(4) . . . . ?
B201 N211 C211 C11A -8(4) . . . . ?
B201 N211 C211 C12A -166(5) . . . . ?
B201 N211 C211 C13A -172.8(19) . . . . ?
B201 N211 N12A Fe01 -18(6) . . . . ?
B201 N211 N12A C211 171(3) . . . . ?
B201 N211 N12A C213 180(3) . . . . ?
B201 N211 N12A N11A 29(9) . . . . ?
B201 N211 N12A C13A 174(3) . . . . ?
B201 N211 C11A C211 174(3) . . . . ?
B201 N211 C11A N11A -15(7) . . . . ?
B201 N211 C11A C12A -177(3) . . . . ?
B201 N211 C12A C211 20(7) . . . . ?
B201 N211 C12A C212 -177(2) . . . . ?
B201 N211 C12A C213 -170.9(13) . . . . ?
B201 N211 C12A C11A 5(5) . . . . ?
B201 N211 C12A C13A -169(3) . . . . ?
B201 N211 C13A N212 -30(9) . . . . ?
B201 N211 C13A C211 153(7) . . . . ?
B201 N211 C13A C212 156(4) . . . . ?
B201 N211 C13A C213 -37(14) . . . . ?
B201 N211 C13A N12A -24(10) . . . . ?
B201 N211 C13A N13A -33(16) . . . . ?
B201 N211 C13A C12A 150(6) . . . . ?
B201 N11A N12A Fe01 2(8) . . . . ?
B201 N11A N12A N211 -137(13) . . . . ?
B201 N11A N12A C211 -168(6) . . . . ?
B201 N11A N12A C213 -173(5) . . . . ?
B201 N11A N12A C13A -174(5) . . . . ?
B201 N11A C11A N211 155(11) . . . . ?
B201 N11A C11A C211 163(5) . . . . ?
B201 N11A C11A C12A 173(5) . . . . ?
N211 B201 N11A N212 32(10) . . . . ?
N211 B201 N11A C211 -119(20) . . . . ?
N211 B201 N11A N12A 34(10) . . . . ?
N211 B201 N11A C11A -136(17) . . . . ?
N211 N212 C213 C212 -0.3(2) . . . . ?
N211 N212 C213 O12A -169.6(16) . . . . ?
N211 N212 C213 N12A -10(9) . . . . ?
N211 N212 C213 N13A -173(6) . . . . ?
N211 N212 C213 C12A -2.8(15) . . . . ?
N211 N212 C213 C13A -7(5) . . . . ?
N211 N212 N11A B201 -143(13) . . . . ?
N211 N212 N11A C211 25(7) . . . . ?
N211 N212 N11A N12A 48(31) . . . . ?
N211 N212 N11A C11A 28(6) . . . . ?
N211 N212 C13A C211 2.0(17) . . . . ?
N211 N212 C13A C212 12(10) . . . . ?
N211 N212 C13A C213 173(5) . . . . ?
N211 N212 C13A N12A -10(9) . . . . ?
N211 N212 C13A N13A 179(4) . . . . ?
N211 N212 C13A C12A 0(4) . . . . ?
N211 C211 C212 C213 -0.1(2) . . . . ?
N211 C211 C212 N13A 3(3) . . . . ?
N211 C211 C212 C12A 161(10) . . . . ?
N211 C211 C212 C13A 4(3) . . . . ?
N211 C211 N11A B201 140(15) . . . . ?
N211 C211 N11A N212 -16(5) . . . . ?
N211 C211 N11A N12A -18(6) . . . . ?
N211 C211 N11A C11A 170(9) . . . . ?
N211 C211 N12A Fe01 -32(8) . . . . ?
N211 C211 N12A C213 -173(6) . . . . ?
N211 C211 N12A N11A 10(3) . . . . ?
N211 C211 N12A C13A -177(6) . . . . ?
N211 C211 C11A N11A -3(3) . . . . ?
N211 C211 C11A C12A -150(8) . . . . ?
N211 C211 C12A C212 -23(12) . . . . ?
N211 C211 C12A C213 -10(5) . . . . ?
N211 C211 C12A C11A 140(10) . . . . ?
N211 C211 C12A C13A -8(6) . . . . ?
N211 C211 C13A N212 -2.1(18) . . . . ?
N211 C211 C13A C212 -176(3) . . . . ?
N211 C211 C13A C213 -31(23) . . . . ?
N211 C211 C13A N12A 2(3) . . . . ?
N211 C211 C13A N13A -173(13) . . . . ?
N211 C211 C13A C12A 174(5) . . . . ?
N211 N12A C13A N212 165(13) . . . . ?
N211 N12A C13A C211 -2(4) . . . . ?
N211 N12A C13A C212 0(10) . . . . ?
N211 N12A C13A C213 169(7) . . . . ?
N211 N12A C13A N13A 175(5) . . . . ?
N211 N12A C13A C12A -6(6) . . . . ?
N211 C11A C12A C211 -29(7) . . . . ?
N211 C11A C12A C212 -3(13) . . . . ?
N211 C11A C12A C213 4(4) . . . . ?
N211 C11A C12A C13A 6(5) . . . . ?
N211 C12A C13A N212 0(3) . . . . ?
N211 C12A C13A C211 -5(4) . . . . ?
N211 C12A C13A C212 -168(5) . . . . ?
N211 C12A C13A C213 -150(37) . . . . ?
N211 C12A C13A N12A 3(3) . . . . ?
N211 C12A C13A N13A -178(7) . . . . ?
N212 N211 C211 C212 -0.1(2) . . . . ?
N212 N211 C211 N11A 158(7) . . . . ?
N212 N211 C211 N12A 5(4) . . . . ?
N212 N211 C211 C11A 167(4) . . . . ?
N212 N211 C211 C12A 9(5) . . . . ?
N212 N211 C211 C13A 2.2(19) . . . . ?
N212 N211 N12A Fe01 48(30) . . . . ?
N212 N211 N12A C211 -123(32) . . . . ?
N212 N211 N12A C213 -115(36) . . . . ?
N212 N211 N12A N11A 95(34) . . . . ?
N212 N211 N12A C13A -120(35) . . . . ?
N212 N211 C11A C211 -18(5) . . . . ?
N212 N211 C11A N11A 153(7) . . . . ?
N212 N211 C11A C12A -10(4) . . . . ?
N212 N211 C12A C211 -172(5) . . . . ?
N212 N211 C12A C212 -8(4) . . . . ?
N212 N211 C12A C213 -2.0(11) . . . . ?
N212 N211 C12A C11A 174(3) . . . . ?
N212 N211 C12A C13A 0(3) . . . . ?
N212 N211 C13A C211 -177(2) . . . . ?
N212 N211 C13A C212 -174(5) . . . . ?
N212 N211 C13A C213 -7(6) . . . . ?
N212 N211 C13A N12A 6(5) . . . . ?
N212 N211 C13A N13A -3(9) . . . . ?
N212 N211 C13A C12A 180(4) . . . . ?
N212 C213 O12A N13A -178(5) . . . . ?
N212 C213 N12A Fe01 -2(6) . . . . ?
N212 C213 N12A N211 162(15) . . . . ?
N212 C213 N12A C211 168(10) . . . . ?
N212 C213 N12A N11A 172(16) . . . . ?
N212 C213 N12A C13A 176(11) . . . . ?
N212 C213 N13A C212 173(6) . . . . ?
N212 C213 N13A O11A -175(2) . . . . ?
N212 C213 N13A O12A 5(9) . . . . ?
N212 C213 N13A C13A 163(10) . . . . ?
N212 C213 C13A N211 6(4) . . . . ?
N212 C213 C13A C211 30(23) . . . . ?
N212 C213 C13A C212 167(11) . . . . ?
N212 C213 C13A N12A -1(3) . . . . ?
N212 C213 C13A N13A -171(5) . . . . ?
N212 C213 C13A C12A 153(36) . . . . ?
N212 N11A N12A Fe01 14(28) . . . . ?
N212 N11A N12A N211 -125(34) . . . . ?
N212 N11A N12A C211 -156(32) . . . . ?
N212 N11A N12A C213 -161(38) . . . . ?
N212 N11A N12A C13A -163(35) . . . . ?
N212 N11A C11A N211 -15(4) . . . . ?
N212 N11A C11A C211 -6(5) . . . . ?
N212 N11A C11A C12A 3(5) . . . . ?
C211 N211 N212 Fe01 174.34(14) . . . . ?
C211 N211 N212 C213 0.2(2) . . . . ?
C211 N211 N212 N11A -149(9) . . . . ?
C211 N211 N212 C13A -3(2) . . . . ?
C211 N211 N12A Fe01 171(3) . . . . ?
C211 N211 N12A C213 8(7) . . . . ?
C211 N211 N12A N11A -142(10) . . . . ?
C211 N211 N12A C13A 3(5) . . . . ?
C211 N211 C11A N11A 171(8) . . . . ?
C211 N211 C11A C12A 9(2) . . . . ?
C211 N211 C12A C212 164(9) . . . . ?
C211 N211 C12A C213 170(6) . . . . ?
C211 N211 C12A C11A -15(4) . . . . ?
C211 N211 C12A C13A 171(7) . . . . ?
C211 N211 C13A N212 177(2) . . . . ?
C211 N211 C13A C212 3(3) . . . . ?
C211 N211 C13A C213 170(8) . . . . ?
C211 N211 C13A N12A -177(6) . . . . ?
C211 N211 C13A N13A 174(11) . . . . ?
C211 N211 C13A C12A -3(2) . . . . ?
C211 C212 C213 N212 0.2(2) . . . . ?
C211 C212 C213 O12A 163(2) . . . . ?
C211 C212 C213 N12A 3(2) . . . . ?
C211 C212 C213 N13A 176(3) . . . . ?
C211 C212 C213 C12A 8(5) . . . . ?
C211 C212 C213 C13A 14(12) . . . . ?
C211 C212 N13A C213 -5(5) . . . . ?
C211 C212 N13A O11A -176(2) . . . . ?
C211 C212 N13A O12A 15(10) . . . . ?
C211 C212 N13A C13A 2(6) . . . . ?
C211 C212 C12A N211 -13(7) . . . . ?
C211 C212 C12A C213 -22(12) . . . . ?
C211 C212 C12A C11A -11(5) . . . . ?
C211 C212 C12A C13A -24(11) . . . . ?
C211 C212 C13A N211 -3(2) . . . . ?
C211 C212 C13A N212 -12(10) . . . . ?
C211 C212 C13A C213 -166(11) . . . . ?
C211 C212 C13A N12A -3(7) . . . . ?
C211 C212 C13A N13A -179(4) . . . . ?
C211 C212 C13A C12A 8(4) . . . . ?
C211 N11A N12A Fe01 169(3) . . . . ?
C211 N11A N12A N211 31(8) . . . . ?
C211 N11A N12A C213 -5(7) . . . . ?
C211 N11A N12A C13A -7(5) . . . . ?
C211 N11A C11A N211 -8(7) . . . . ?
C211 N11A C11A C12A 10(3) . . . . ?
C211 N12A C13A N211 2(4) . . . . ?
C211 N12A C13A N212 167(10) . . . . ?
C211 N12A C13A C212 3(6) . . . . ?
C211 N12A C13A C213 171(7) . . . . ?
C211 N12A C13A N13A 178(6) . . . . ?
C211 N12A C13A C12A -4(3) . . . . ?
C211 C11A C12A N211 29(7) . . . . ?
C211 C11A C12A C212 26(12) . . . . ?
C211 C11A C12A C213 33(8) . . . . ?
C211 C11A C12A C13A 35(8) . . . . ?
C211 C12A C13A N211 5(4) . . . . ?
C211 C12A C13A N212 5(7) . . . . ?
C211 C12A C13A C212 -164(8) . . . . ?
C211 C12A C13A C213 -146(35) . . . . ?
C211 C12A C13A N12A 8(6) . . . . ?
C211 C12A C13A N13A -174(6) . . . . ?
C212 C211 N11A B201 165(7) . . . . ?
C212 C211 N11A N212 9(3) . . . . ?
C212 C211 N11A N12A 7(4) . . . . ?
C212 C211 N11A C11A -165(4) . . . . ?
C212 C211 N12A Fe01 143(12) . . . . ?
C212 C211 N12A N211 175(4) . . . . ?
C212 C211 N12A C213 2.3(18) . . . . ?
C212 C211 N12A N11A -174(4) . . . . ?
C212 C211 N12A C13A -1(3) . . . . ?
C212 C211 C11A N211 123(12) . . . . ?
C212 C211 C11A N11A 120(12) . . . . ?
C212 C211 C11A C12A -26(11) . . . . ?
C212 C211 C12A N211 23(12) . . . . ?
C212 C211 C12A C213 13(7) . . . . ?
C212 C211 C12A C11A 163(8) . . . . ?
C212 C211 C12A C13A 15(7) . . . . ?
C212 C211 C13A N211 176(3) . . . . ?
C212 C211 C13A N212 174(5) . . . . ?
C212 C211 C13A C213 145(26) . . . . ?
C212 C211 C13A N12A 178(5) . . . . ?
C212 C211 C13A N13A 3(11) . . . . ?
C212 C211 C13A C12A -10(5) . . . . ?
C212 C213 O12A N13A 19(6) . . . . ?
C212 C213 N12A Fe01 -173(2) . . . . ?
C212 C213 N12A N211 -8(6) . . . . ?
C212 C213 N12A C211 -2.2(17) . . . . ?
C212 C213 N12A N11A 2(8) . . . . ?
C212 C213 N12A C13A 6(6) . . . . ?
C212 C213 N13A O11A 12(7) . . . . ?
C212 C213 N13A O12A -168(3) . . . . ?
C212 C213 N13A C13A -10(7) . . . . ?
C212 C213 C13A N211 -161(15) . . . . ?
C212 C213 C13A N212 -167(11) . . . . ?
C212 C213 C13A C211 -136(32) . . . . ?
C212 C213 C13A N12A -168(13) . . . . ?
C212 C213 C13A N13A 22(15) . . . . ?
C212 C213 C13A C12A -14(26) . . . . ?
C212 N13A C13A N211 -171(13) . . . . ?
C212 N13A C13A N212 -173(7) . . . . ?
C212 N13A C13A C211 -3(9) . . . . ?
C212 N13A C13A C213 -165(10) . . . . ?
C212 N13A C13A N12A -176(9) . . . . ?
C212 N13A C13A C12A 5(4) . . . . ?
C212 C12A C13A N211 168(5) . . . . ?
C212 C12A C13A N212 168(7) . . . . ?
C212 C12A C13A C211 164(8) . . . . ?
C212 C12A C13A C213 18(34) . . . . ?
C212 C12A C13A N12A 172(7) . . . . ?
C212 C12A C13A N13A -10(7) . . . . ?
C213 N212 N11A B201 -175(3) . . . . ?
C213 N212 N11A C211 -8(3) . . . . ?
C213 N212 N11A N12A 16(32) . . . . ?
C213 N212 N11A C11A -5(4) . . . . ?
C213 N212 C13A N211 -173(5) . . . . ?
C213 N212 C13A C211 -172(7) . . . . ?
C213 N212 C13A C212 -162(15) . . . . ?
C213 N212 C13A N12A 176(11) . . . . ?
C213 N212 C13A N13A 5(3) . . . . ?
C213 N212 C13A C12A -174(9) . . . . ?
C213 C212 N13A O11A -171(5) . . . . ?
C213 C212 N13A O12A 20(6) . . . . ?
C213 C212 N13A C13A 7(5) . . . . ?
C213 C212 C12A N211 9(5) . . . . ?
C213 C212 C12A C211 22(12) . . . . ?
C213 C212 C12A C11A 11(15) . . . . ?
C213 C212 C12A C13A -2(4) . . . . ?
C213 C212 C13A N211 163(14) . . . . ?
C213 C212 C13A N212 154(21) . . . . ?
C213 C212 C13A C211 166(11) . . . . ?
C213 C212 C13A N12A 163(18) . . . . ?
C213 C212 C13A N13A -13(9) . . . . ?
C213 C212 C13A C12A 175(11) . . . . ?
C213 O12A N13A C212 -15(4) . . . . ?
C213 O12A N13A O11A 180(11) . . . . ?
C213 O12A N13A C13A -8(3) . . . . ?
C213 N12A C13A N211 -169(7) . . . . ?
C213 N12A C13A N212 -4(10) . . . . ?
C213 N12A C13A C211 -171(7) . . . . ?
C213 N12A C13A C212 -168(12) . . . . ?
C213 N12A C13A N13A 7(4) . . . . ?
C213 N12A C13A C12A -175(8) . . . . ?
C213 N13A C13A N211 -6(8) . . . . ?
C213 N13A C13A N212 -9(5) . . . . ?
C213 N13A C13A C211 162(18) . . . . ?
C213 N13A C13A C212 165(10) . . . . ?
C213 N13A C13A N12A -12(6) . . . . ?
C213 N13A C13A C12A 170(12) . . . . ?
C213 C12A C13A N211 150(36) . . . . ?
C213 C12A C13A N212 150(39) . . . . ?
C213 C12A C13A C211 146(35) . . . . ?
C213 C12A C13A C212 -18(34) . . . . ?
C213 C12A C13A N12A 154(38) . . . . ?
C213 C12A C13A N13A -28(31) . . . . ?
O11A N13A C13A N211 -168(8) . . . . ?
O11A N13A C13A N212 -170(4) . . . . ?
O11A N13A C13A C211 0(15) . . . . ?
O11A N13A C13A C212 3(6) . . . . ?
O11A N13A C13A C213 -162(9) . . . . ?
O11A N13A C13A N12A -174(5) . . . . ?
O11A N13A C13A C12A 8(9) . . . . ?
O12A C213 N12A Fe01 21(4) . . . . ?
O12A C213 N12A N211 -174(5) . . . . ?
O12A C213 N12A C211 -168.5(17) . . . . ?
O12A C213 N12A N11A -164(6) . . . . ?
O12A C213 N12A C13A -161(6) . . . . ?
O12A C213 N13A C212 168(3) . . . . ?
O12A C213 N13A O11A -180(9) . . . . ?
O12A C213 N13A C13A 158(7) . . . . ?
O12A C213 C13A N211 123(11) . . . . ?
O12A C213 C13A N212 118(13) . . . . ?
O12A C213 C13A C211 148(14) . . . . ?
O12A C213 C13A C212 -76(20) . . . . ?
O12A C213 C13A N12A 116(13) . . . . ?
O12A C213 C13A N13A -54(12) . . . . ?
O12A C213 C13A C12A -89(41) . . . . ?
O12A N13A C13A N211 18(13) . . . . ?
O12A N13A C13A N212 15(7) . . . . ?
O12A N13A C13A C211 -174(10) . . . . ?
O12A N13A C13A C212 -171(5) . . . . ?
O12A N13A C13A C213 24(8) . . . . ?
O12A N13A C13A N12A 12(9) . . . . ?
O12A N13A C13A C12A -166(6) . . . . ?
N11A B201 N211 N212 -137(14) . . . . ?
N11A B201 N211 C211 37(14) . . . . ?
N11A B201 N211 N12A -132(14) . . . . ?
N11A B201 N211 C11A 33(14) . . . . ?
N11A B201 N211 C12A 30(14) . . . . ?
N11A B201 N211 C13A -111(16) . . . . ?
N11A N212 C213 C212 5.8(19) . . . . ?
N11A N212 C213 O12A -164(2) . . . . ?
N11A N212 C213 N12A -4(9) . . . . ?
N11A N212 C213 N13A -167(6) . . . . ?
N11A N212 C213 C12A 3(2) . . . . ?
N11A N212 C213 C13A -1(6) . . . . ?
N11A N212 C13A N211 5.9(18) . . . . ?
N11A N212 C13A C211 8(3) . . . . ?
N11A N212 C13A C212 18(10) . . . . ?
N11A N212 C13A C213 179(5) . . . . ?
N11A N212 C13A N12A -4(9) . . . . ?
N11A N212 C13A N13A -175(4) . . . . ?
N11A N212 C13A C12A 6(5) . . . . ?
N11A C211 C212 C213 -7(2) . . . . ?
N11A C211 C212 N13A -5(3) . . . . ?
N11A C211 C212 C12A 154(10) . . . . ?
N11A C211 C212 C13A -3(4) . . . . ?
N11A C211 N12A Fe01 -43(10) . . . . ?
N11A C211 N12A N211 -10(3) . . . . ?
N11A C211 N12A C213 176(5) . . . . ?
N11A C211 N12A C13A 173(5) . . . . ?
N11A C211 C11A N211 3(3) . . . . ?
N11A C211 C11A C12A -147(7) . . . . ?
N11A C211 C12A N211 -14(4) . . . . ?
N11A C211 C12A C212 -37(14) . . . . ?
N11A C211 C12A C213 -24(8) . . . . ?
N11A C211 C12A C11A 126(11) . . . . ?
N11A C211 C12A C13A -22(9) . . . . ?
N11A C211 C13A N211 -7(2) . . . . ?
N11A C211 C13A N212 -9(3) . . . . ?
N11A C211 C13A C212 177(3) . . . . ?
N11A C211 C13A C213 -37(24) . . . . ?
N11A C211 C13A N12A -5(4) . . . . ?
N11A C211 C13A N13A -180(13) . . . . ?
N11A C211 C13A C12A 167(5) . . . . ?
N11A N12A C13A N211 9(2) . . . . ?
N11A N12A C13A N212 174(13) . . . . ?
N11A N12A C13A C211 6(5) . . . . ?
N11A N12A C13A C212 9(10) . . . . ?
N11A N12A C13A C213 177(7) . . . . ?
N11A N12A C13A N13A -176(5) . . . . ?
N11A N12A C13A C12A 3(7) . . . . ?
N11A C11A C12A N211 -6(2) . . . . ?
N11A C11A C12A C211 -35(8) . . . . ?
N11A C11A C12A C212 -9(14) . . . . ?
N11A C11A C12A C213 -1(5) . . . . ?
N11A C11A C12A C13A 0(6) . . . . ?
N12A N211 N212 Fe01 -127(33) . . . . ?
N12A N211 N212 C213 59(33) . . . . ?
N12A N211 N212 N11A -91(34) . . . . ?
N12A N211 N212 C13A 56(33) . . . . ?
N12A N211 C211 C212 -5(4) . . . . ?
N12A N211 C211 N11A 154(8) . . . . ?
N12A N211 C211 C11A 163(5) . . . . ?
N12A N211 C211 C12A 4(6) . . . . ?
N12A N211 C211 C13A -2(4) . . . . ?
N12A N211 C11A C211 -24(7) . . . . ?
N12A N211 C11A N11A 147(9) . . . . ?
N12A N211 C11A C12A -15(7) . . . . ?
N12A N211 C12A C211 -176(6) . . . . ?
N12A N211 C12A C212 -12(6) . . . . ?
N12A N211 C12A C213 -6(4) . . . . ?
N12A N211 C12A C11A 169(5) . . . . ?
N12A N211 C12A C13A -4(5) . . . . ?
N12A N211 C13A N212 -6(5) . . . . ?
N12A N211 C13A C211 177(6) . . . . ?
N12A N211 C13A C212 -180(7) . . . . ?
N12A N211 C13A C213 -13(8) . . . . ?
N12A N211 C13A N13A -9(10) . . . . ?
N12A N211 C13A C12A 174(6) . . . . ?
N12A C211 C212 C213 -2.5(19) . . . . ?
N12A C211 C212 N13A 0(3) . . . . ?
N12A C211 C212 C12A 159(10) . . . . ?
N12A C211 C212 C13A 2(4) . . . . ?
N12A C211 N11A B201 158(11) . . . . ?
N12A C211 N11A N212 2(3) . . . . ?
N12A C211 N11A C11A -172(6) . . . . ?
N12A C211 C11A N211 9(3) . . . . ?
N12A C211 C11A N11A 6(4) . . . . ?
N12A C211 C11A C12A -141(9) . . . . ?
N12A C211 C12A N211 2(3) . . . . ?
N12A C211 C12A C212 -21(10) . . . . ?
N12A C211 C12A C213 -8(4) . . . . ?
N12A C211 C12A C11A 142(8) . . . . ?
N12A C211 C12A C13A -6(4) . . . . ?
N12A C211 C13A N211 -2(3) . . . . ?
N12A C211 C13A N212 -4(3) . . . . ?
N12A C211 C13A C212 -178(5) . . . . ?
N12A C211 C13A C213 -32(22) . . . . ?
N12A C211 C13A N13A -175(15) . . . . ?
N12A C211 C13A C12A 172(6) . . . . ?
N12A C213 O12A N13A 176(5) . . . . ?
N12A C213 N13A C212 155(14) . . . . ?
N12A C213 N13A O11A 167(10) . . . . ?
N12A C213 N13A O12A -13(16) . . . . ?
N12A C213 N13A C13A 145(17) . . . . ?
N12A C213 C13A N211 7(4) . . . . ?
N12A C213 C13A N212 1(3) . . . . ?
N12A C213 C13A C211 31(21) . . . . ?
N12A C213 C13A C212 168(13) . . . . ?
N12A C213 C13A N13A -170(5) . . . . ?
N12A C213 C13A C12A 154(38) . . . . ?
N12A N11A C11A N211 -16(5) . . . . ?
N12A N11A C11A C211 -8(6) . . . . ?
N12A N11A C11A C12A 1(6) . . . . ?
N13A C212 C213 N212 -176(3) . . . . ?
N13A C212 C213 O12A -14(4) . . . . ?
N13A C212 C213 N12A -173(4) . . . . ?
N13A C212 C213 C12A -168(6) . . . . ?
N13A C212 C213 C13A -162(12) . . . . ?
N13A C212 C12A N211 24(11) . . . . ?
N13A C212 C12A C211 37(17) . . . . ?
N13A C212 C12A C213 15(7) . . . . ?
N13A C212 C12A C11A 27(20) . . . . ?
N13A C212 C12A C13A 14(9) . . . . ?
N13A C212 C13A N211 176(6) . . . . ?
N13A C212 C13A N212 167(13) . . . . ?
N13A C212 C13A C211 179(4) . . . . ?
N13A C212 C13A C213 13(9) . . . . ?
N13A C212 C13A N12A 176(10) . . . . ?
N13A C212 C13A C12A -173(5) . . . . ?
N13A C213 N12A Fe01 32(15) . . . . ?
N13A C213 N12A N211 -163(12) . . . . ?
N13A C213 N12A C211 -158(13) . . . . ?
N13A C213 N12A N11A -153(12) . . . . ?
N13A C213 N12A C13A -150(15) . . . . ?
N13A C213 C13A N211 177(4) . . . . ?
N13A C213 C13A N212 171(5) . . . . ?
N13A C213 C13A C211 -158(20) . . . . ?
N13A C213 C13A C212 -22(15) . . . . ?
N13A C213 C13A N12A 170(5) . . . . ?
N13A C213 C13A C12A -36(39) . . . . ?
C11A N211 N212 Fe01 -176(3) . . . . ?
C11A N211 N212 C213 10(3) . . . . ?
C11A N211 N212 N11A -140(9) . . . . ?
C11A N211 N212 C13A 7(4) . . . . ?
C11A N211 C211 C212 -167(4) . . . . ?
C11A N211 C211 N11A -9(8) . . . . ?
C11A N211 C211 N12A -163(5) . . . . ?
C11A N211 C211 C12A -158(6) . . . . ?
C11A N211 C211 C13A -165(4) . . . . ?
C11A N211 N12A Fe01 -177(3) . . . . ?
C11A N211 N12A C211 12(4) . . . . ?
C11A N211 N12A C213 21(9) . . . . ?
C11A N211 N12A N11A -130(11) . . . . ?
C11A N211 N12A C13A 15(8) . . . . ?
C11A N211 C12A C211 15(4) . . . . ?
C11A N211 C12A C212 179(6) . . . . ?
C11A N211 C12A C213 -176(4) . . . . ?
C11A N211 C12A C13A -174(5) . . . . ?
C11A N211 C13A N212 -175(2) . . . . ?
C11A N211 C13A C211 7(2) . . . . ?
C11A N211 C13A C212 11(4) . . . . ?
C11A N211 C13A C213 178(7) . . . . ?
C11A N211 C13A N12A -169(6) . . . . ?
C11A N211 C13A N13A -178(10) . . . . ?
C11A N211 C13A C12A 5(3) . . . . ?
C11A C211 C212 C213 -120(13) . . . . ?
C11A C211 C212 N13A -117(13) . . . . ?
C11A C211 C212 C12A 41(17) . . . . ?
C11A C211 C212 C13A -116(13) . . . . ?
C11A C211 N11A B201 -30(9) . . . . ?
C11A C211 N11A N212 174(5) . . . . ?
C11A C211 N11A N12A 172(6) . . . . ?
C11A C211 N12A Fe01 -50(12) . . . . ?
C11A C211 N12A N211 -18(5) . . . . ?
C11A C211 N12A C213 169(4) . . . . ?
C11A C211 N12A N11A -8(5) . . . . ?
C11A C211 N12A C13A 165(5) . . . . ?
C11A C211 C12A N211 -140(10) . . . . ?
C11A C211 C12A C212 -163(8) . . . . ?
C11A C211 C12A C213 -150(7) . . . . ?
C11A C211 C12A C13A -148(7) . . . . ?
C11A C211 C13A N211 -30(8) . . . . ?
C11A C211 C13A N212 -32(9) . . . . ?
C11A C211 C13A C212 154(7) . . . . ?
C11A C211 C13A C213 -61(27) . . . . ?
C11A C211 C13A N12A -29(9) . . . . ?
C11A C211 C13A N13A 157(13) . . . . ?
C11A C211 C13A C12A 143(8) . . . . ?
C11A N11A N12A Fe01 173(3) . . . . ?
C11A N11A N12A N211 35(8) . . . . ?
C11A N11A N12A C211 4(3) . . . . ?
C11A N11A N12A C213 -1(9) . . . . ?
C11A N11A N12A C13A -3(7) . . . . ?
C11A C12A C13A N211 -5(4) . . . . ?
C11A C12A C13A N212 -5(7) . . . . ?
C11A C12A C13A C211 -10(2) . . . . ?
C11A C12A C13A C212 -173(7) . . . . ?
C11A C12A C13A C213 -155(34) . . . . ?
C11A C12A C13A N12A -2(6) . . . . ?
C11A C12A C13A N13A 177(6) . . . . ?
C12A N211 N212 Fe01 177.0(15) . . . . ?
C12A N211 N212 C213 2.9(15) . . . . ?
C12A N211 N212 N11A -147(9) . . . . ?
C12A N211 N212 C13A 0(3) . . . . ?
C12A N211 C211 C212 -9(5) . . . . ?
C12A N211 C211 N11A 149(9) . . . . ?
C12A N211 C211 N12A -4(6) . . . . ?
C12A N211 C211 C11A 158(6) . . . . ?
C12A N211 C211 C13A -7(5) . . . . ?
C12A N211 N12A Fe01 172(4) . . . . ?
C12A N211 N12A C211 1.3(19) . . . . ?
C12A N211 N12A C213 10(6) . . . . ?
C12A N211 N12A N11A -141(9) . . . . ?
C12A N211 N12A C13A 4(4) . . . . ?
C12A N211 C11A C211 -9(2) . . . . ?
C12A N211 C11A N11A 163(7) . . . . ?
C12A N211 C13A N212 -180(4) . . . . ?
C12A N211 C13A C211 3(2) . . . . ?
C12A N211 C13A C212 6(3) . . . . ?
C12A N211 C13A C213 173(9) . . . . ?
C12A N211 C13A N12A -174(6) . . . . ?
C12A N211 C13A N13A 177(12) . . . . ?
C12A C211 C212 C213 -161(10) . . . . ?
C12A C211 C212 N13A -159(10) . . . . ?
C12A C211 C212 C13A -157(11) . . . . ?
C12A C211 N11A B201 -179(9) . . . . ?
C12A C211 N11A N212 25(8) . . . . ?
C12A C211 N11A N12A 23(8) . . . . ?
C12A C211 N11A C11A -149(8) . . . . ?
C12A C211 N12A Fe01 151(12) . . . . ?
C12A C211 N12A N211 -177(5) . . . . ?
C12A C211 N12A C213 10(5) . . . . ?
C12A C211 N12A N11A -166(5) . . . . ?
C12A C211 N12A C13A 7(5) . . . . ?
C12A C211 C11A N211 150(8) . . . . ?
C12A C211 C11A N11A 147(7) . . . . ?
C12A C211 C13A N211 -174(5) . . . . ?
C12A C211 C13A N212 -176(6) . . . . ?
C12A C211 C13A C212 10(5) . . . . ?
C12A C211 C13A C213 156(25) . . . . ?
C12A C211 C13A N12A -172(6) . . . . ?
C12A C211 C13A N13A 13(13) . . . . ?
C12A C212 C213 N212 -8(5) . . . . ?
C12A C212 C213 O12A 154(5) . . . . ?
C12A C212 C213 N12A -5(5) . . . . ?
C12A C212 C213 N13A 168(6) . . . . ?
C12A C212 C213 C13A 6(13) . . . . ?
C12A C212 N13A C213 -24(11) . . . . ?
C12A C212 N13A O11A 165(9) . . . . ?
C12A C212 N13A O12A -4(15) . . . . ?
C12A C212 N13A C13A -17(11) . . . . ?
C12A C212 C13A N211 -11(5) . . . . ?
C12A C212 C13A N212 -20(12) . . . . ?
C12A C212 C13A C211 -8(4) . . . . ?
C12A C212 C13A C213 -175(11) . . . . ?
C12A C212 C13A N12A -11(9) . . . . ?
C12A C212 C13A N13A 173(5) . . . . ?
C12A C213 O12A N13A 43(8) . . . . ?
C12A C213 N12A Fe01 -174(3) . . . . ?
C12A C213 N12A N211 -10(6) . . . . ?
C12A C213 N12A C211 -3.9(18) . . . . ?
C12A C213 N12A N11A 0(7) . . . . ?
C12A C213 N12A C13A 4(6) . . . . ?
C12A C213 N13A C212 4(2) . . . . ?
C12A C213 N13A O11A 16(8) . . . . ?
C12A C213 N13A O12A -164(3) . . . . ?
C12A C213 N13A C13A -6(7) . . . . ?
C12A C213 C13A N211 -147(40) . . . . ?
C12A C213 C13A N212 -153(36) . . . . ?
C12A C213 C13A C211 -123(54) . . . . ?
C12A C213 C13A C212 14(26) . . . . ?
C12A C213 C13A N12A -154(37) . . . . ?
C12A C213 C13A N13A 36(39) . . . . ?
C13A N211 N212 Fe01 177(2) . . . . ?
C13A N211 N212 C213 3(2) . . . . ?
C13A N211 N212 N11A -147(9) . . . . ?
C13A N211 C211 C212 -2.3(19) . . . . ?
C13A N211 C211 N11A 156(7) . . . . ?
C13A N211 C211 N12A 2(4) . . . . ?
C13A N211 C211 C11A 165(4) . . . . ?
C13A N211 C211 C12A 7(5) . . . . ?
C13A N211 N12A Fe01 168(8) . . . . ?
C13A N211 N12A C211 -3(5) . . . . ?
C13A N211 N12A C213 5(3) . . . . ?
C13A N211 N12A N11A -145(9) . . . . ?
C13A N211 C11A C211 -13(4) . . . . ?
C13A N211 C11A N11A 158(7) . . . . ?
C13A N211 C11A C12A -4(3) . . . . ?
C13A N211 C12A C211 -171(7) . . . . ?
C13A N211 C12A C212 -8(4) . . . . ?
C13A N211 C12A C213 -2(3) . . . . ?
C13A N211 C12A C11A 174(5) . . . . ?
C13A N212 C213 C212 6(5) . . . . ?
C13A N212 C213 O12A -163(6) . . . . ?
C13A N212 C213 N12A -4(11) . . . . ?
C13A N212 C213 N13A -166(8) . . . . ?
C13A N212 C213 C12A 4(6) . . . . ?
C13A N212 N11A B201 -176(5) . . . . ?
C13A N212 N11A C211 -8(3) . . . . ?
C13A N212 N11A N12A 15(31) . . . . ?
C13A N212 N11A C11A -5(4) . . . . ?
C13A C211 C212 C213 -4(3) . . . . ?
C13A C211 C212 N13A -1(4) . . . . ?
C13A C211 C212 C12A 157(11) . . . . ?
C13A C211 N11A B201 163(9) . . . . ?
C13A C211 N11A N212 7(2) . . . . ?
C13A C211 N11A N12A 5(4) . . . . ?
C13A C211 N11A C11A -167(5) . . . . ?
C13A C211 N12A Fe01 144(13) . . . . ?
C13A C211 N12A N211 177(6) . . . . ?
C13A C211 N12A C213 4(3) . . . . ?
C13A C211 N12A N11A -173(5) . . . . ?
C13A C211 C11A N211 30(7) . . . . ?
C13A C211 C11A N11A 27(9) . . . . ?
C13A C211 C11A C12A -120(12) . . . . ?
C13A C211 C12A N211 8(6) . . . . ?
C13A C211 C12A C212 -15(7) . . . . ?
C13A C211 C12A C213 -2(2) . . . . ?
C13A C211 C12A C11A 148(7) . . . . ?
C13A C212 C213 N212 -14(12) . . . . ?
C13A C212 C213 O12A 148(12) . . . . ?
C13A C212 C213 N12A -11(12) . . . . ?
C13A C212 C213 N13A 162(12) . . . . ?
C13A C212 C213 C12A -6(13) . . . . ?
C13A C212 N13A C213 -7(5) . . . . ?
C13A C212 N13A O11A -177(6) . . . . ?
C13A C212 N13A O12A 13(8) . . . . ?
C13A C212 C12A N211 11(5) . . . . ?
C13A C212 C12A C211 24(11) . . . . ?
C13A C212 C12A C213 2(4) . . . . ?
C13A C212 C12A C11A 13(14) . . . . ?
C13A C213 O12A N13A 68(15) . . . . ?
C13A C213 N12A Fe01 -178(7) . . . . ?
C13A C213 N12A N211 -14(8) . . . . ?
C13A C213 N12A C211 -8(6) . . . . ?
C13A C213 N12A N11A -4(9) . . . . ?
C13A C213 N13A C212 10(7) . . . . ?
C13A C213 N13A O11A 22(11) . . . . ?
C13A C213 N13A O12A -158(7) . . . . ?

_olex2_submission_original_sample_id CM330
_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_pcca_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2109964'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;George Washington Univerisity
United States of America
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_pcca_a_pl           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.964 Why?
RESPONSE: Poor crystal quality
;
_vrf_PLAT341_pcca_a_pl           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01475 Ang.
RESPONSE: Checked for twinning but unable to find any twin law
;
# Added during the CSD deposition process: Tuesday 21 September 2021 05:18 PM
# end Validation Reply Form

_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
claire_besson@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        (3NO2)2Tp)2Fe
_chemical_formula_moiety         'C18 H16 B2 Fe N16 O8'
_chemical_formula_sum            'C18 H16 B2 Fe N16 O8'
_chemical_formula_weight         661.98
_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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   13.482(3)
_cell_length_b                   13.205(3)
_cell_length_c                   15.403(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2742.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.419
_cell_measurement_theta_min      2.530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.9369.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0520
1.00 0.00 0.00 0.0660
-1.00 0.00 0.00 0.0990
0.00 -2.00 1.00 0.0350
0.00 2.00 -1.00 0.0040
0.00 -1.00 -1.00 0.0420

_exptl_crystal_preparation       
'Dichloromethane slow evaporation,Magnetic properties'
_exptl_crystal_recrystallization_method 'Dichloromethane slow evaporation'
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4040
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.658
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.962
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1109
_reflns_number_total             1311
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.213
_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)+(0.0063P)²+41.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C00D) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C00F) \\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(C00G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
2. Rigid body (RIGU) restrains
 O6, N2, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 1*[Sof(H00G)+Sof(O1)+Sof(N2)+Sof(O6)]+1*[Sof(H00A)+Sof(N3)+Sof(O4)+Sof(O5)]=1
 with esd of 0.001
 Sof(H00G)=0.196*(1-FVAR(2))
 Sof(O1)=Sof(N2)=Sof(O6)=FVAR(1)
 Sof(H00A)=1-FVAR(2)
 Sof(N3)=Sof(O4)=Sof(O5)=FVAR(2)
4.a Riding coordinates:
 B00N(H00N)
4.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G)
;
_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
Fe01 Fe -1.000000 0.500000 -0.500000 0.0257(5) Uani 1 4 d S T P . .
N002 N -1.1103(4) 0.3973(4) -0.4413(3) 0.0402(14) Uani 1 1 d . . . . .
N003 N -1.000000 0.3870(6) -0.6082(5) 0.042(2) Uani 1 2 d S T P B .
N005 N -1.0920(5) 0.2974(4) -0.4462(3) 0.0448(15) Uani 1 1 d . . . . .
N007 N -1.000000 0.2891(6) -0.5859(5) 0.042(2) Uani 1 2 d S T P . .
C00A C -1.1939(6) 0.3998(8) -0.3960(5) 0.063(2) Uani 1 1 d . U . . .
H00A H -1.226635 0.460576 -0.379595 0.076 Uiso 0.378(4) 1 calc R U P A 1
C00B C -1.000000 0.2825(8) -0.7245(7) 0.050(3) Uani 1 2 d S TU P B .
H00B H -1.000000 0.259162 -0.782813 0.060 Uiso 1 2 calc R U P . .
C00D C -1.2280(7) 0.3048(8) -0.3755(6) 0.074(3) Uani 1 1 d . U . . .
H00D H -1.287335 0.288286 -0.345411 0.089 Uiso 1 1 calc R U . . .
C00E C -1.1616(7) 0.2416(8) -0.4063(5) 0.069(3) Uani 1 1 d . U . . .
H00E H -1.162534 0.169933 -0.401180 0.083 Uiso 1 1 calc R U . . .
C00F C -1.000000 0.2268(8) -0.6538(7) 0.050(3) Uani 1 2 d S TU P . .
H00F H -1.000000 0.154871 -0.651606 0.060 Uiso 1 2 calc R U P . .
C00G C -1.000000 0.3805(8) -0.6969(7) 0.051(3) Uani 1 2 d S TU P . .
H00G H -1.000000 0.437393 -0.734649 0.062 Uiso 0.2438(17) 2 calc R U P B 2
B00N B -1.000000 0.2557(9) -0.4897(8) 0.057(4) Uani 1 2 d S T P . .
H00N H -1.000000 0.175033 -0.485308 0.068 Uiso 1 2 d R U P . .
O1 O -1.000000 0.5518(6) -0.7133(5) 0.047(3) Uani 0.756(9) 2 d S T P B 1
N2 N -1.000000 0.4695(7) -0.7483(7) 0.055(4) Uani 0.756(9) 2 d S T P B 1
N3 N -1.2404(8) 0.4809(7) -0.3728(7) 0.056(3) Uani 0.622(4) 1 d . . P A 2
O4 O -1.3204(8) 0.4736(7) -0.3356(8) 0.099(4) Uani 0.622(4) 1 d . . P A 2
O5 O -1.2008(7) 0.5598(7) -0.3857(7) 0.077(3) Uani 0.622(4) 1 d . . P A 2
O6 O -1.0364(12) 0.4555(8) -0.8255(7) 0.062(7) Uani 0.378(4) 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N002 2.206(5) . ?
Fe01 N002 2.206(5) 9_364 ?
Fe01 N002 2.206(5) 3_564 ?
Fe01 N002 2.206(5) 11_355 ?
Fe01 N003 2.237(8) . ?
Fe01 N003 2.237(8) 9_364 ?
N002 N005 1.344(8) . ?
N002 C00A 1.326(9) . ?
N003 N007 1.337(10) . ?
N003 C00G 1.369(13) . ?
N005 C00E 1.342(9) . ?
N005 B00N 1.513(9) . ?
N007 C00F 1.331(12) . ?
N007 B00N 1.547(15) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.372(12) . ?
C00A N3 1.292(12) . ?
C00B H00B 0.9500 . ?
C00B C00F 1.313(14) . ?
C00B C00G 1.362(14) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.313(13) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00G N2 1.417(13) . ?
B00N H00N 1.0678 . ?
O1 N2 1.213(12) . ?
N2 O6 1.300(15) . ?
N2 O6 1.300(15) 11_355 ?
N3 O4 1.225(13) . ?
N3 O5 1.186(12) . ?

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
N002 Fe01 N002 180.0 . 9_364 ?
N002 Fe01 N002 95.2(3) 9_364 11_355 ?
N002 Fe01 N002 84.8(3) . 11_355 ?
N002 Fe01 N002 84.8(3) 9_364 3_564 ?
N002 Fe01 N002 95.2(3) . 3_564 ?
N002 Fe01 N002 180.0(2) 11_355 3_564 ?
N002 Fe01 N003 84.0(2) . . ?
N002 Fe01 N003 84.0(2) 11_355 . ?
N002 Fe01 N003 84.0(2) 9_364 9_364 ?
N002 Fe01 N003 96.0(2) 3_564 . ?
N002 Fe01 N003 84.0(2) 3_564 9_364 ?
N002 Fe01 N003 96.0(2) 9_364 . ?
N002 Fe01 N003 96.0(2) 11_355 9_364 ?
N002 Fe01 N003 96.0(2) . 9_364 ?
N003 Fe01 N003 180.0 . 9_364 ?
N005 N002 Fe01 117.1(4) . . ?
C00A N002 Fe01 140.7(6) . . ?
C00A N002 N005 102.1(6) . . ?
N007 N003 Fe01 117.0(5) . . ?
N007 N003 C00G 101.3(8) . . ?
C00G N003 Fe01 141.8(7) . . ?
N002 N005 B00N 122.2(6) . . ?
C00E N005 N002 112.6(7) . . ?
C00E N005 B00N 125.1(8) . . ?
N003 N007 B00N 121.4(8) . . ?
C00F N007 N003 113.4(8) . . ?
C00F N007 B00N 125.2(9) . . ?
N002 C00A H00A 123.7 . . ?
N002 C00A C00D 112.5(8) . . ?
C00D C00A H00A 123.7 . . ?
N3 C00A N002 125.3(10) . . ?
N3 C00A C00D 122.1(9) . . ?
C00F C00B H00B 127.0 . . ?
C00F C00B C00G 105.9(10) . . ?
C00G C00B H00B 127.0 . . ?
C00A C00D H00D 127.2 . . ?
C00E C00D C00A 105.6(8) . . ?
C00E C00D H00D 127.2 . . ?
N005 C00E H00E 126.5 . . ?
C00D C00E N005 107.0(9) . . ?
C00D C00E H00E 126.5 . . ?
N007 C00F H00F 126.1 . . ?
C00B C00F N007 107.7(9) . . ?
C00B C00F H00F 126.1 . . ?
N003 C00G H00G 124.1 . . ?
N003 C00G N2 120.4(10) . . ?
C00B C00G N003 111.8(10) . . ?
C00B C00G H00G 124.1 . . ?
C00B C00G N2 127.9(11) . . ?
N005 B00N N005 110.1(9) 11_355 . ?
N005 B00N N007 108.7(6) . . ?
N005 B00N N007 108.7(6) 11_355 . ?
N005 B00N H00N 109.6 . . ?
N005 B00N H00N 109.6 11_355 . ?
N007 B00N H00N 110.2 . . ?
O1 N2 C00G 119.7(11) . . ?
O1 N2 O6 122.2(9) . . ?
O1 N2 O6 122.2(9) . 11_355 ?
O6 N2 C00G 113.2(9) 11_355 . ?
O6 N2 C00G 113.2(9) . . ?
O6 N2 O6 44.4(15) . 11_355 ?
O4 N3 C00A 119.4(11) . . ?
O5 N3 C00A 117.6(10) . . ?
O5 N3 O4 122.9(10) . . ?

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
Fe01 N002 N005 C00E 177.9(5) . . . . ?
Fe01 N002 N005 B00N 0.2(9) . . . . ?
Fe01 N002 C00A C00D -178.3(6) . . . . ?
Fe01 N002 C00A N3 1.9(15) . . . . ?
Fe01 N003 N007 C00F 180.000(1) . . . . ?
Fe01 N003 N007 B00N 0.000(1) . . . . ?
Fe01 N003 C00G C00B 180.000(2) . . . . ?
Fe01 N003 C00G N2 0.000(2) . . . . ?
N002 N005 C00E C00D 1.1(9) . . . . ?
N002 N005 B00N N005 58.5(11) . . . 11_355 ?
N002 N005 B00N N007 -60.4(10) . . . . ?
N002 C00A C00D C00E 2.3(10) . . . . ?
N002 C00A N3 O4 175.5(11) . . . . ?
N002 C00A N3 O5 -7.5(18) . . . . ?
N003 N007 C00F C00B 0.000(1) . . . . ?
N003 N007 B00N N005 59.9(6) . . . . ?
N003 N007 B00N N005 -59.9(6) . . . 11_355 ?
N003 C00G N2 O1 0.000(2) . . . . ?
N003 C00G N2 O6 -155.7(8) . . . . ?
N003 C00G N2 O6 155.7(8) . . . 11_355 ?
N005 N002 C00A C00D -1.6(8) . . . . ?
N005 N002 C00A N3 178.5(10) . . . . ?
N007 N003 C00G C00B 0.000(1) . . . . ?
N007 N003 C00G N2 180.000(1) . . . . ?
C00A N002 N005 C00E 0.3(8) . . . . ?
C00A N002 N005 B00N -177.4(7) . . . . ?
C00A C00D C00E N005 -2.0(10) . . . . ?
C00B C00G N2 O1 180.000(2) . . . . ?
C00B C00G N2 O6 24.3(8) . . . . ?
C00B C00G N2 O6 -24.3(8) . . . 11_355 ?
C00D C00A N3 O4 -4.3(18) . . . . ?
C00D C00A N3 O5 172.7(11) . . . . ?
C00E N005 B00N N005 -118.9(8) . . . 11_355 ?
C00E N005 B00N N007 122.1(8) . . . . ?
C00F N007 B00N N005 -120.1(6) . . . . ?
C00F N007 B00N N005 120.1(6) . . . 11_355 ?
C00F C00B C00G N003 0.000(1) . . . . ?
C00F C00B C00G N2 180.000(1) . . . . ?
C00G N003 N007 C00F 0.000(1) . . . . ?
C00G N003 N007 B00N 180.000(1) . . . . ?
C00G C00B C00F N007 0.000(1) . . . . ?
B00N N005 C00E C00D 178.8(8) . . . . ?
B00N N007 C00F C00B 180.000(1) . . . . ?
N3 C00A C00D C00E -177.8(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_c2onc_a
_database_code_depnum_ccdc_archive 'CCDC 2024174'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_c2onc_a             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Poor crystal quality
;
_vrf_PLAT029_c2onc_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.873 Why?
RESPONSE: Poor crystal quality
;
# Added during the CSD deposition process: Wednesday 19 August 2020 04:52 PM
# end Validation Reply Form

_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
cma2@gwu.edu
jaridenour@gwu.edu
' claire_besson@gwu.edu'
_chemical_name_common            ?
_chemical_name_systematic        5NO2TpFeTp
_chemical_formula_moiety         '2(C18 H19 B2 Fe N13 O2), C2 H3 N'
_chemical_formula_sum            'C38 H41 B4 Fe2 N27 O4'
_chemical_formula_weight         1094.92
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.695(3)
_cell_length_b                   17.914(4)
_cell_length_c                   17.381(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.507(5)
_cell_angle_gamma                90
_cell_volume                     4845.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.839
_cell_measurement_theta_min      2.273
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0856 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
_exptl_crystal_preparation       'Acetnitriel slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile slow evaporation'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25167
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        21.521
_diffrn_reflns_theta_max         21.521
_diffrn_reflns_theta_min         1.733
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1593
_reflns_number_total             2444
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.068
_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)+(0.0331P)²+33.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C232, C231, N231, N232, C233
 with sigma of 0.1
 N132, N131, C131, C132, C133
 with sigma of 0.1
3. Rigid body (RIGU) restrains
 N233, O231, O232
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N133, O131, O132
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C231, N231, N232, C233, C232
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C133, N132, N131, C131, C132
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 1*[Sof(H131)+Sof(O131)+Sof(N133)+Sof(O132)]=0.5 with esd of 0.00001
 1*[Sof(H231)+Sof(N233)+Sof(O231)+Sof(O232)]=0.5 with esd of 0.00001
 Sof(H131)=1-FVAR(1)
 Sof(O131)=Sof(N133)=Sof(O132)=FVAR(1)
 Sof(H231)=1-FVAR(2)
 Sof(N233)=Sof(O231)=Sof(O232)=FVAR(2)
 Fixed Sof: H01A(0.5) H01B(0.5) H01C(0.5) N01(0.5)
5.a Ternary CH refined with riding coordinates and stretchable bonds:
 B101(H101), B201(H201)
5.b Aromatic/amide H refined with riding coordinates:
 C131(H131), C121(H121), C222(H222), C111(H111), C221(H221), C132(H132),
 C113(H113), C122(H122), C123(H123), C212(H212), C213(H213), C112(H112),
 C211(H211), C133(H133), C223(H223), C231(H231), C233(H233), C232(H232)
5.c Idealised Me refined as rotating group:
 C01(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_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
Fe01 Fe 0.750000 0.750000 0.500000 0.0280(5) Uani 1 2 d S . P . .
Fe02 Fe 0.750000 0.750000 1.000000 0.0362(5) Uani 1 2 d S . P . .
N121 N 0.6704(4) 0.6310(3) 0.4021(3) 0.0275(15) Uani 1 1 d . . . . .
N112 N 0.7945(3) 0.6546(3) 0.5436(4) 0.0272(15) Uani 1 1 d . . . . .
N111 N 0.7960(3) 0.5931(4) 0.4958(3) 0.0299(15) Uani 1 1 d . . . . .
N131 N 0.8194(3) 0.6648(3) 0.3798(3) 0.0292(15) Uani 1 1 d . . . . .
N122 N 0.6551(4) 0.6958(3) 0.4404(3) 0.0293(15) Uani 1 1 d . . . . .
N132 N 0.8161(3) 0.7344(3) 0.4126(3) 0.0275(15) Uani 1 1 d . . . . .
N221 N 0.8677(4) 0.6580(3) 0.9259(4) 0.0331(16) Uani 1 1 d . . . . .
N222 N 0.8515(4) 0.6854(3) 0.9950(4) 0.0320(16) Uani 1 1 d . . . . .
N231 N 0.7166(4) 0.6533(3) 0.8657(3) 0.0339(16) Uani 1 1 d . . . . .
N212 N 0.7814(3) 0.8042(4) 0.9088(4) 0.0358(16) Uani 1 1 d . . . . .
N232 N 0.6831(4) 0.6813(3) 0.9286(3) 0.0352(16) Uani 1 1 d . . . . .
N211 N 0.8036(3) 0.7636(3) 0.8469(4) 0.0348(16) Uani 1 1 d . . . . .
C131 C 0.8711(4) 0.6701(4) 0.3237(4) 0.0332(19) Uani 1 1 d . . . . .
H131 H 0.885227 0.629981 0.291915 0.040 Uiso 0.500(0) 1 calc R U P A 2
C121 C 0.5961(5) 0.6045(4) 0.3642(4) 0.036(2) Uani 1 1 d . . . . .
H121 H 0.589870 0.560568 0.333463 0.043 Uiso 1 1 calc R U . . .
C222 C 0.9718(5) 0.6165(4) 1.0147(5) 0.038(2) Uani 1 1 d . . . . .
H222 H 1.021759 0.592270 1.039558 0.046 Uiso 1 1 calc R U . . .
C111 C 0.8288(4) 0.5339(4) 0.5372(5) 0.035(2) Uani 1 1 d . . . . .
H111 H 0.836634 0.485314 0.517366 0.042 Uiso 1 1 calc R U . . .
C221 C 0.9401(5) 0.6162(4) 0.9369(5) 0.038(2) Uani 1 1 d . . . . .
H221 H 0.965128 0.590796 0.897400 0.045 Uiso 1 1 calc R U . . .
C132 C 0.8999(4) 0.7412(4) 0.3193(4) 0.0325(18) Uani 1 1 d . . . . .
H132 H 0.936896 0.760181 0.284842 0.039 Uiso 1 1 calc R U . . .
C113 C 0.8271(4) 0.6309(5) 0.6144(5) 0.036(2) Uani 1 1 d . . . . .
H113 H 0.834316 0.661526 0.659383 0.044 Uiso 1 1 calc R U . . .
C122 C 0.5305(5) 0.6524(5) 0.3779(4) 0.037(2) Uani 1 1 d . . . . .
H122 H 0.471121 0.648519 0.358815 0.044 Uiso 1 1 calc R U . . .
C123 C 0.5714(5) 0.7079(4) 0.4261(4) 0.0323(19) Uani 1 1 d . . . . .
H123 H 0.542687 0.748856 0.446014 0.039 Uiso 1 1 calc R U . . .
C212 C 0.8017(4) 0.8840(5) 0.8131(5) 0.038(2) Uani 1 1 d . . . . .
H212 H 0.805545 0.928787 0.784472 0.046 Uiso 1 1 calc R U . . .
C213 C 0.7812(4) 0.8758(5) 0.8884(5) 0.037(2) Uani 1 1 d . . . . .
H213 H 0.768715 0.916064 0.920707 0.045 Uiso 1 1 calc R U . . .
C112 C 0.8492(4) 0.5559(5) 0.6137(5) 0.039(2) Uani 1 1 d . . . . .
H112 H 0.872997 0.526121 0.656392 0.046 Uiso 1 1 calc R U . . .
C211 C 0.8152(4) 0.8116(5) 0.7898(4) 0.039(2) Uani 1 1 d . . . . .
H211 H 0.830532 0.797840 0.740638 0.047 Uiso 1 1 calc R U . . .
C133 C 0.8641(4) 0.7798(4) 0.3755(4) 0.0318(19) Uani 1 1 d . . . . .
H133 H 0.872478 0.831432 0.386246 0.038 Uiso 1 1 calc R U . . .
C223 C 0.9134(5) 0.6608(4) 1.0488(5) 0.037(2) Uani 1 1 d . . . . .
H223 H 0.917457 0.671793 1.102592 0.044 Uiso 1 1 calc R U . . .
C231 C 0.6541(6) 0.6123(4) 0.8250(5) 0.042(2) Uani 1 1 d . . . . .
H231 H 0.660124 0.586354 0.778323 0.051 Uiso 0.500(0) 1 calc R U P B 4
C233 C 0.6029(5) 0.6558(4) 0.9238(5) 0.043(2) Uani 1 1 d . . . . .
H233 H 0.564950 0.666292 0.960812 0.052 Uiso 1 1 calc R U . . .
C232 C 0.5818(5) 0.6130(4) 0.8595(5) 0.045(2) Uani 1 1 d . . . . .
H232 H 0.528537 0.589152 0.842768 0.055 Uiso 1 1 calc R U . . .
B101 B 0.7626(5) 0.6026(5) 0.4098(5) 0.031(2) Uani 1 1 d . . . . .
H101 H 0.7671(6) 0.550(3) 0.3775(19) 0.037 Uiso 1 1 calc R U . . .
B201 B 0.8080(5) 0.6790(5) 0.8536(6) 0.037(3) Uani 1 1 d . . . . .
H201 H 0.8292(13) 0.6527(16) 0.800(3) 0.044 Uiso 1 1 calc R U . . .
O131 O 0.8934(6) 0.5430(6) 0.3112(6) 0.049(3) Uani 0.500(0) 1 d . . P A 1
N133 N 0.9018(8) 0.6050(8) 0.2870(7) 0.040(3) Uani 0.500(0) 1 d . . P A 1
N233 N 0.6655(10) 0.5751(8) 0.7671(9) 0.053(4) Uani 0.500(0) 1 d . . P B 3
O231 O 0.7384(8) 0.5606(6) 0.7494(7) 0.073(4) Uani 0.500(0) 1 d . . P B 3
O132 O 0.9387(7) 0.6200(6) 0.2291(7) 0.074(4) Uani 0.500(0) 1 d . . P A 1
O232 O 0.5996(8) 0.5451(6) 0.7294(7) 0.072(4) Uani 0.500(0) 1 d . . P B 3
C01 C 0.4594(7) 0.5128(6) 0.9746(6) 0.073(3) Uani 1 1 d . . . . .
H01A H 0.461110 0.496129 0.921105 0.109 Uiso 0.5 1 calc R U P C 6
H01B H 0.455748 0.567366 0.975824 0.109 Uiso 0.5 1 calc R U P C 6
H01C H 0.408948 0.491255 0.994144 0.109 Uiso 0.5 1 calc R U P C 6
N01 N 0.4101(11) 0.5355(11) 0.9364(14) 0.085(7) Uani 0.5 1 d . . P D 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N112 1.960(6) 7_666 ?
Fe01 N112 1.960(6) . ?
Fe01 N122 1.956(6) . ?
Fe01 N122 1.956(6) 7_666 ?
Fe01 N132 1.969(5) 7_666 ?
Fe01 N132 1.969(5) . ?
Fe02 N222 1.979(6) . ?
Fe02 N222 1.979(6) 7_667 ?
Fe02 N212 1.975(6) . ?
Fe02 N212 1.975(6) 7_667 ?
Fe02 N232 1.953(6) 7_667 ?
Fe02 N232 1.953(6) . ?
N121 N122 1.375(7) . ?
N121 C121 1.348(8) . ?
N121 B101 1.522(9) . ?
N112 N111 1.382(7) . ?
N112 C113 1.339(8) . ?
N111 C111 1.347(8) . ?
N111 B101 1.528(10) . ?
N131 N132 1.375(7) . ?
N131 C131 1.352(8) . ?
N131 B101 1.559(10) . ?
N122 C123 1.323(8) . ?
N132 C133 1.331(8) . ?
N221 N222 1.353(7) . ?
N221 C221 1.354(8) . ?
N221 B201 1.513(10) . ?
N222 C223 1.332(8) . ?
N231 N232 1.370(7) . ?
N231 C231 1.350(9) . ?
N231 B201 1.547(10) . ?
N212 N211 1.382(7) . ?
N212 C213 1.331(9) . ?
N232 C233 1.332(8) . ?
N211 C211 1.344(8) . ?
N211 B201 1.521(10) . ?
C131 H131 0.9500 . ?
C131 C132 1.356(9) . ?
C131 N133 1.442(14) . ?
C121 H121 0.9500 . ?
C121 C122 1.384(9) . ?
C222 H222 0.9500 . ?
C222 C221 1.379(9) . ?
C222 C223 1.400(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.382(9) . ?
C221 H221 0.9500 . ?
C132 H132 0.9500 . ?
C132 C133 1.375(9) . ?
C113 H113 0.9500 . ?
C113 C112 1.388(9) . ?
C122 H122 0.9500 . ?
C122 C123 1.400(9) . ?
C123 H123 0.9500 . ?
C212 H212 0.9500 . ?
C212 C213 1.396(9) . ?
C212 C211 1.383(10) . ?
C213 H213 0.9500 . ?
C112 H112 0.9500 . ?
C211 H211 0.9500 . ?
C133 H133 0.9500 . ?
C223 H223 0.9500 . ?
C231 H231 0.9500 . ?
C231 C232 1.352(10) . ?
C231 N233 1.240(16) . ?
C233 H233 0.9500 . ?
C233 C232 1.360(10) . ?
C232 H232 0.9500 . ?
B101 H101 1.11(6) . ?
B201 H201 1.13(6) . ?
O131 N133 1.201(14) . ?
N133 O132 1.254(14) . ?
N233 O231 1.250(16) . ?
N233 O232 1.268(16) . ?
C01 C01 1.52(2) 5_667 ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C01 N01 1.034(16) . ?

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
N112 Fe01 N112 180.0 . 7_666 ?
N112 Fe01 N132 88.7(2) . . ?
N112 Fe01 N132 91.3(2) 7_666 . ?
N112 Fe01 N132 91.3(2) . 7_666 ?
N112 Fe01 N132 88.7(2) 7_666 7_666 ?
N122 Fe01 N112 91.1(3) . 7_666 ?
N122 Fe01 N112 91.1(3) 7_666 . ?
N122 Fe01 N112 88.9(3) 7_666 7_666 ?
N122 Fe01 N112 88.9(3) . . ?
N122 Fe01 N122 180.0 7_666 . ?
N122 Fe01 N132 87.9(2) . . ?
N122 Fe01 N132 87.9(2) 7_666 7_666 ?
N122 Fe01 N132 92.1(2) 7_666 . ?
N122 Fe01 N132 92.1(2) . 7_666 ?
N132 Fe01 N132 180.0(2) . 7_666 ?
N222 Fe02 N222 180.0 7_667 . ?
N212 Fe02 N222 88.1(3) . . ?
N212 Fe02 N222 88.1(3) 7_667 7_667 ?
N212 Fe02 N222 91.9(3) 7_667 . ?
N212 Fe02 N222 91.9(3) . 7_667 ?
N212 Fe02 N212 180.0 . 7_667 ?
N232 Fe02 N222 88.5(3) 7_667 7_667 ?
N232 Fe02 N222 88.5(3) . . ?
N232 Fe02 N222 91.5(3) . 7_667 ?
N232 Fe02 N222 91.5(3) 7_667 . ?
N232 Fe02 N212 88.3(2) 7_667 7_667 ?
N232 Fe02 N212 91.7(3) 7_667 . ?
N232 Fe02 N212 91.7(3) . 7_667 ?
N232 Fe02 N212 88.3(2) . . ?
N232 Fe02 N232 180.0 . 7_667 ?
N122 N121 B101 117.7(6) . . ?
C121 N121 N122 109.8(5) . . ?
C121 N121 B101 132.5(7) . . ?
N111 N112 Fe01 119.7(5) . . ?
C113 N112 Fe01 134.9(6) . . ?
C113 N112 N111 105.4(6) . . ?
N112 N111 B101 118.0(6) . . ?
C111 N111 N112 110.0(6) . . ?
C111 N111 B101 132.0(7) . . ?
N132 N131 B101 117.1(5) . . ?
C131 N131 N132 107.1(6) . . ?
C131 N131 B101 135.7(6) . . ?
N121 N122 Fe01 120.4(5) . . ?
C123 N122 Fe01 133.4(6) . . ?
C123 N122 N121 106.2(6) . . ?
N131 N132 Fe01 120.0(4) . . ?
C133 N132 Fe01 132.6(5) . . ?
C133 N132 N131 107.4(5) . . ?
N222 N221 C221 109.1(6) . . ?
N222 N221 B201 118.7(7) . . ?
C221 N221 B201 132.2(7) . . ?
N221 N222 Fe02 119.8(5) . . ?
C223 N222 Fe02 132.9(6) . . ?
C223 N222 N221 107.3(6) . . ?
N232 N231 B201 117.4(6) . . ?
C231 N231 N232 106.8(6) . . ?
C231 N231 B201 135.6(7) . . ?
N211 N212 Fe02 118.7(5) . . ?
C213 N212 Fe02 134.1(6) . . ?
C213 N212 N211 106.9(6) . . ?
N231 N232 Fe02 120.5(4) . . ?
C233 N232 Fe02 132.9(5) . . ?
C233 N232 N231 106.4(6) . . ?
N212 N211 B201 118.6(6) . . ?
C211 N211 N212 108.1(6) . . ?
C211 N211 B201 133.3(7) . . ?
N131 C131 H131 125.0 . . ?
N131 C131 C132 110.0(6) . . ?
N131 C131 N133 121.9(8) . . ?
C132 C131 H131 125.0 . . ?
C132 C131 N133 127.0(8) . . ?
N121 C121 H121 125.8 . . ?
N121 C121 C122 108.3(7) . . ?
C122 C121 H121 125.8 . . ?
C221 C222 H222 127.9 . . ?
C221 C222 C223 104.2(7) . . ?
C223 C222 H222 127.9 . . ?
N111 C111 H111 125.9 . . ?
N111 C111 C112 108.3(7) . . ?
C112 C111 H111 125.9 . . ?
N221 C221 C222 108.9(7) . . ?
N221 C221 H221 125.5 . . ?
C222 C221 H221 125.5 . . ?
C131 C132 H132 127.4 . . ?
C131 C132 C133 105.2(6) . . ?
C133 C132 H132 127.4 . . ?
N112 C113 H113 124.3 . . ?
N112 C113 C112 111.4(7) . . ?
C112 C113 H113 124.3 . . ?
C121 C122 H122 127.8 . . ?
C121 C122 C123 104.4(6) . . ?
C123 C122 H122 127.8 . . ?
N122 C123 C122 111.3(7) . . ?
N122 C123 H123 124.3 . . ?
C122 C123 H123 124.3 . . ?
C213 C212 H212 128.1 . . ?
C211 C212 H212 128.1 . . ?
C211 C212 C213 103.8(7) . . ?
N212 C213 C212 111.0(7) . . ?
N212 C213 H213 124.5 . . ?
C212 C213 H213 124.5 . . ?
C111 C112 C113 104.9(7) . . ?
C111 C112 H112 127.5 . . ?
C113 C112 H112 127.5 . . ?
N211 C211 C212 110.1(7) . . ?
N211 C211 H211 125.0 . . ?
C212 C211 H211 125.0 . . ?
N132 C133 C132 110.3(6) . . ?
N132 C133 H133 124.8 . . ?
C132 C133 H133 124.8 . . ?
N222 C223 C222 110.4(7) . . ?
N222 C223 H223 124.8 . . ?
C222 C223 H223 124.8 . . ?
N231 C231 H231 124.5 . . ?
N231 C231 C232 110.9(8) . . ?
C232 C231 H231 124.5 . . ?
N233 C231 N231 123.1(11) . . ?
N233 C231 C232 125.8(12) . . ?
N232 C233 H233 124.1 . . ?
N232 C233 C232 111.8(7) . . ?
C232 C233 H233 124.1 . . ?
C231 C232 C233 104.0(8) . . ?
C231 C232 H232 128.0 . . ?
C233 C232 H232 128.0 . . ?
N121 B101 N111 108.9(6) . . ?
N121 B101 N131 108.0(6) . . ?
N121 B101 H101 111.4 . . ?
N111 B101 N131 105.6(6) . . ?
N111 B101 H101 111.4 . . ?
N131 B101 H101 111.4 . . ?
N221 B201 N231 107.3(6) . . ?
N221 B201 N211 109.2(7) . . ?
N221 B201 H201 111.4 . . ?
N231 B201 H201 111.4 . . ?
N211 B201 N231 105.8(6) . . ?
N211 B201 H201 111.4 . . ?
O131 N133 C131 122.3(12) . . ?
O131 N133 O132 124.2(13) . . ?
O132 N133 C131 113.5(12) . . ?
C231 N233 O231 123.0(16) . . ?
C231 N233 O232 116.9(15) . . ?
O231 N233 O232 119.7(16) . . ?
C01 C01 H01A 109.5 5_667 . ?
C01 C01 H01B 109.5 5_667 . ?
C01 C01 H01C 109.5 5_667 . ?
H01A C01 H01B 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
N01 C01 C01 171(2) . 5_667 ?

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
Fe01 N112 N111 C111 180.0(4) . . . . ?
Fe01 N112 N111 B101 0.3(7) . . . . ?
Fe01 N112 C113 C112 179.7(5) . . . . ?
Fe01 N122 C123 C122 178.7(5) . . . . ?
Fe01 N132 C133 C132 177.8(4) . . . . ?
Fe02 N222 C223 C222 -179.4(5) . . . . ?
Fe02 N212 N211 C211 174.9(4) . . . . ?
Fe02 N212 N211 B201 -3.6(8) . . . . ?
Fe02 N212 C213 C212 -173.9(5) . . . . ?
Fe02 N232 C233 C232 174.9(5) . . . . ?
N121 N122 C123 C122 -0.7(7) . . . . ?
N121 C121 C122 C123 -0.3(8) . . . . ?
N112 N111 C111 C112 0.3(7) . . . . ?
N112 N111 B101 N121 -56.9(8) . . . . ?
N112 N111 B101 N131 58.8(7) . . . . ?
N112 C113 C112 C111 0.5(8) . . . . ?
N111 N112 C113 C112 -0.3(7) . . . . ?
N111 C111 C112 C113 -0.5(8) . . . . ?
N131 N132 C133 C132 -0.7(7) . . . . ?
N131 C131 C132 C133 0.3(8) . . . . ?
N131 C131 N133 O131 -10.7(16) . . . . ?
N131 C131 N133 O132 170.5(9) . . . . ?
N122 N121 C121 C122 -0.1(7) . . . . ?
N122 N121 B101 N111 55.8(8) . . . . ?
N122 N121 B101 N131 -58.4(8) . . . . ?
N132 N131 C131 C132 -0.7(7) . . . . ?
N132 N131 C131 N133 168.3(8) . . . . ?
N132 N131 B101 N121 54.2(8) . . . . ?
N132 N131 B101 N111 -62.2(7) . . . . ?
N221 N222 C223 C222 0.2(7) . . . . ?
N222 N221 C221 C222 -0.1(7) . . . . ?
N222 N221 B201 N231 -58.2(8) . . . . ?
N222 N221 B201 N211 56.0(8) . . . . ?
N231 N232 C233 C232 -0.9(8) . . . . ?
N231 C231 C232 C233 -0.6(8) . . . . ?
N231 C231 N233 O231 13.8(19) . . . . ?
N231 C231 N233 O232 -173.0(10) . . . . ?
N212 N211 C211 C212 0.5(8) . . . . ?
N212 N211 B201 N221 -54.4(8) . . . . ?
N212 N211 B201 N231 60.8(8) . . . . ?
N232 N231 C231 C232 0.1(8) . . . . ?
N232 N231 C231 N233 -175.0(9) . . . . ?
N232 N231 B201 N221 58.0(8) . . . . ?
N232 N231 B201 N211 -58.4(8) . . . . ?
N232 C233 C232 C231 0.9(8) . . . . ?
N211 N212 C213 C212 0.8(8) . . . . ?
C131 N131 N132 Fe01 -177.9(4) . . . . ?
C131 N131 N132 C133 0.8(6) . . . . ?
C131 N131 B101 N121 -121.3(8) . . . . ?
C131 N131 B101 N111 122.4(8) . . . . ?
C131 C132 C133 N132 0.3(8) . . . . ?
C121 N121 N122 Fe01 -179.0(4) . . . . ?
C121 N121 N122 C123 0.5(7) . . . . ?
C121 N121 B101 N111 -123.4(8) . . . . ?
C121 N121 B101 N131 122.4(7) . . . . ?
C121 C122 C123 N122 0.6(8) . . . . ?
C111 N111 B101 N121 123.4(7) . . . . ?
C111 N111 B101 N131 -120.8(7) . . . . ?
C221 N221 N222 Fe02 179.6(4) . . . . ?
C221 N221 N222 C223 0.0(7) . . . . ?
C221 N221 B201 N231 123.8(7) . . . . ?
C221 N221 B201 N211 -122.0(8) . . . . ?
C221 C222 C223 N222 -0.2(8) . . . . ?
C132 C131 N133 O131 156.3(11) . . . . ?
C132 C131 N133 O132 -22.4(15) . . . . ?
C113 N112 N111 C111 0.0(7) . . . . ?
C113 N112 N111 B101 -179.7(6) . . . . ?
C213 N212 N211 C211 -0.8(7) . . . . ?
C213 N212 N211 B201 -179.3(6) . . . . ?
C213 C212 C211 N211 0.0(8) . . . . ?
C211 N211 B201 N221 127.4(8) . . . . ?
C211 N211 B201 N231 -117.3(8) . . . . ?
C211 C212 C213 N212 -0.6(8) . . . . ?
C223 C222 C221 N221 0.2(8) . . . . ?
C231 N231 N232 Fe02 -175.9(4) . . . . ?
C231 N231 N232 C233 0.5(7) . . . . ?
C231 N231 B201 N221 -128.5(8) . . . . ?
C231 N231 B201 N211 115.1(8) . . . . ?
C232 C231 N233 O231 -160.6(11) . . . . ?
C232 C231 N233 O232 12.6(18) . . . . ?
B101 N121 N122 Fe01 1.7(7) . . . . ?
B101 N121 N122 C123 -178.8(6) . . . . ?
B101 N121 C121 C122 179.1(7) . . . . ?
B101 N111 C111 C112 180.0(6) . . . . ?
B101 N131 N132 Fe01 5.4(7) . . . . ?
B101 N131 N132 C133 -175.9(6) . . . . ?
B101 N131 C131 C132 175.1(7) . . . . ?
B101 N131 C131 N133 -15.9(12) . . . . ?
B201 N221 N222 Fe02 1.2(7) . . . . ?
B201 N221 N222 C223 -178.4(6) . . . . ?
B201 N221 C221 C222 178.0(7) . . . . ?
B201 N231 N232 Fe02 -0.6(8) . . . . ?
B201 N231 N232 C233 175.8(6) . . . . ?
B201 N231 C231 C232 -173.9(7) . . . . ?
B201 N231 C231 N233 11.0(14) . . . . ?
B201 N211 C211 C212 178.7(7) . . . . ?
N133 C131 C132 C133 -168.1(9) . . . . ?
N233 C231 C232 C233 174.4(10) . . . . ?

_olex2_submission_original_sample_id CM216
_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_p21onc
_database_code_depnum_ccdc_archive 'CCDC 2017280'
loop_
_audit_author_name
_audit_author_address
'Chenyang Ma'
;George Washington Univerisity
United States of America
;
_audit_update_record             
;
2021-11-12 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
loop_
_audit_author_email
cma2@gwu.edu
claire_besson@gwu.edu
jaridenour@gwu.edu
_chemical_name_common            ?
_chemical_name_systematic        3NO2TpFeTp
_chemical_formula_moiety         'C18 H19 B2 Fe N13 O2, C3 H3'
_chemical_formula_sum            'C21 H22 B2 Fe N13 O2'
_chemical_formula_weight         565.989
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.6174(5)
_cell_length_b                   16.9017(11)
_cell_length_c                   19.3438(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.313(1)
_cell_angle_gamma                90
_cell_volume                     2457.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7685
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.688
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.8856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0429 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.9045.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1165.814
_exptl_crystal_preparation       'Benzene/Hexane diffusion,Magnetic properties'
_exptl_crystal_size_max          0.910
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20406
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.61
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4017
_reflns_number_total             4702
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.2688
_refine_diff_density_min         -0.2046
_refine_diff_density_rms         0.0506
_refine_ls_d_res_high            0.8187
_refine_ls_d_res_low             12.6542
_refine_ls_goodness_of_fit_ref   1.0159
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.0159
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0321
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges 
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2021-11-11_14-46-39
;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Fe01 Fe 0.709203(17) 0.384959(7) 0.230429(6) 0.00983(4) Uani 1.000000 .
O002 O 0.52934(10) 0.33352(4) 0.06520(3) 0.02703(18) Uani 1.000000 .
N003 N 0.50758(10) 0.24894(4) 0.26335(4) 0.01352(18) Uani 1.000000 .
N004 N 0.56920(10) 0.41395(4) 0.30400(4) 0.01231(17) Uani 1.000000 .
N005 N 0.55634(10) 0.45579(4) 0.16504(4) 0.01296(17) Uani 1.000000 .
N006 N 0.86410(10) 0.31768(4) 0.29947(4) 0.01206(17) Uani 1.000000 .
O007 O 0.39205(10) 0.22438(4) 0.03563(3) 0.02858(18) Uani 1.000000 .
N008 N 0.52729(10) 0.35876(4) 0.34958(4) 0.01277(17) Uani 1.000000 .
N009 N 0.85409(10) 0.35912(4) 0.15780(4) 0.01327(18) Uani 1.000000 .
N00A N 0.54713(10) 0.28981(4) 0.20752(4) 0.01325(17) Uani 1.000000 .
N00B N 0.78934(10) 0.27285(4) 0.34513(4) 0.01295(17) Uani 1.000000 .
N00C N 0.63050(10) 0.50328(4) 0.12121(4) 0.01309(17) Uani 1.000000 .
N00D N 0.86840(10) 0.47643(4) 0.25465(4) 0.01107(17) Uani 1.000000 .
N00E N 0.91367(10) 0.52274(4) 0.20272(4) 0.01275(17) Uani 1.000000 .
N00F N 0.89145(10) 0.41639(4) 0.11339(4) 0.01328(17) Uani 1.000000 .
N00G N 0.46336(11) 0.27175(5) 0.07962(4) 0.01575(18) Uani 1.000000 .
C00H C 0.46072(12) 0.25012(5) 0.15166(5) 0.0141(2) Uani 1.000000 .
C00I C 1.04060(13) 0.30884(6) 0.31656(5) 0.0145(2) Uani 1.000000 .
H00I H 1.1304(14) 0.3394(6) 0.2874(6) 0.029(3) Uani 1.000000 .
C00J C 0.50284(13) 0.48270(6) 0.32208(5) 0.0146(2) Uani 1.000000 .
H00J H 0.5166(14) 0.5355(6) 0.2927(5) 0.026(3) Uani 1.000000 .
C00K C 1.05113(14) 0.57262(6) 0.30282(5) 0.0162(2) Uani 1.000000 .
H00K H 1.1318(15) 0.6077(6) 0.3408(5) 0.033(3) Uani 1.000000 .
C00L C 0.91684(14) 0.23674(6) 0.39090(5) 0.0150(2) Uani 1.000000 .
H00L H 0.8801(14) 0.1995(6) 0.4318(6) 0.027(3) Uani 1.000000 .
C00M C 0.50348(14) 0.54634(6) 0.08115(5) 0.0161(2) Uani 1.000000 .
H00M H 0.5387(15) 0.5866(6) 0.0441(6) 0.033(3) Uani 1.000000 .
C00N C 0.43618(12) 0.39246(6) 0.39633(5) 0.0144(2) Uani 1.000000 .
H00N H 0.3905(15) 0.3572(6) 0.4355(6) 0.034(3) Uani 1.000000 .
C00O C 0.40003(13) 0.18665(6) 0.24308(5) 0.0163(2) Uani 1.000000 .
H00O H 0.3560(15) 0.1485(6) 0.2814(6) 0.037(3) Uani 1.000000 .
C00P C 0.17714(16) 0.47693(7) 0.51460(5) 0.0216(2) Uani 1.000000 .
H00P H 0.3127(17) 0.4584(7) 0.5266(6) 0.045(4) Uani 1.000000 .
C00Q C 0.95108(13) 0.50603(6) 0.31521(5) 0.0136(2) Uani 1.000000 .
H00Q H 0.9387(15) 0.4782(6) 0.3635(6) 0.031(3) Uani 1.000000 .
C00R C 0.92461(14) 0.29197(6) 0.13829(5) 0.0169(2) Uani 1.000000 .
H00R H 0.9146(16) 0.2381(7) 0.1677(6) 0.036(3) Uani 1.000000 .
C00S C 0.98390(13) 0.38544(6) 0.06592(5) 0.0160(2) Uani 1.000000 .
H00S H 1.0271(15) 0.4219(6) 0.0273(6) 0.032(3) Uani 1.000000 .
C00T C 0.36599(14) 0.18485(6) 0.17080(5) 0.0174(2) Uani 1.000000 .
H00T H 0.2842(16) 0.1446(7) 0.1359(6) 0.035(3) Uani 1.000000 .
C00U C 0.38091(14) 0.46935(6) 0.15251(5) 0.0171(2) Uani 1.000000 .
H00U H 0.2930(13) 0.4370(6) 0.1815(6) 0.029(3) Uani 1.000000 .
C00V C 1.02423(13) 0.58109(6) 0.23073(5) 0.0153(2) Uani 1.000000 .
H00V H 1.0737(15) 0.6234(6) 0.1979(6) 0.034(3) Uani 1.000000 .
C00W C 1.00842(14) 0.30543(6) 0.07977(5) 0.0189(2) Uani 1.000000 .
H00W H 1.0775(16) 0.2640(6) 0.0520(6) 0.036(3) Uani 1.000000 .
C00X C 0.41770(13) 0.47224(6) 0.38044(5) 0.0162(2) Uani 1.000000 .
H00X H 0.3495(16) 0.5155(6) 0.4060(6) 0.034(3) Uani 1.000000 .
C00Y C 1.08072(15) 0.25781(6) 0.37437(5) 0.0166(2) Uani 1.000000 .
H00Y H 1.2122(15) 0.2395(6) 0.4003(6) 0.035(3) Uani 1.000000 .
C00Z C 0.34118(15) 0.52646(6) 0.09962(5) 0.0192(2) Uani 1.000000 .
H00Z H 0.2150(14) 0.5503(7) 0.0779(6) 0.040(4) Uani 1.000000 .
C010 C 0.13347(15) 0.55695(7) 0.51093(5) 0.0219(2) Uani 1.000000 .
H010 H 0.2360(16) 0.6015(7) 0.5197(7) 0.052(4) Uani 1.000000 .
C011 C 0.04387(15) 0.42002(7) 0.50365(5) 0.0215(2) Uani 1.000000 .
H011 H 0.0796(18) 0.3582(7) 0.5063(6) 0.055(4) Uani 1.000000 .
B012 B 0.83445(15) 0.50221(6) 0.12612(6) 0.0129(2) Uani 1.000000 .
H012 H 0.8835(13) 0.5471(5) 0.0850(5) 0.023(3) Uani 1.000000 .
B013 B 0.58630(15) 0.27353(6) 0.33989(6) 0.0133(2) Uani 1.000000 .
H013 H 0.5374(13) 0.2290(5) 0.3809(5) 0.027(3) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 N004 1.9733(8) . ?
Fe01 N005 1.9780(7) . ?
Fe01 N006 1.9897(7) . ?
Fe01 N009 1.9709(8) . ?
Fe01 N00A 2.0322(8) . ?
Fe01 N00D 1.9739(7) . ?
O002 N00G 1.2106(9) . ?
N003 N00A 1.3564(10) . ?
N003 C00O 1.3525(12) . ?
N003 B013 1.5610(13) . ?
N004 N008 1.3568(10) . ?
N004 C00J 1.3362(12) . ?
N005 N00C 1.3555(10) . ?
N005 C00U 1.3387(12) . ?
N006 N00B 1.3570(10) . ?
N006 C00I 1.3400(12) . ?
O007 N00G 1.2291(10) . ?
N008 C00N 1.3517(12) . ?
N008 B013 1.5294(13) . ?
N009 N00F 1.3547(10) . ?
N009 C00R 1.3359(12) . ?
N00A C00H 1.3493(11) . ?
N00B C00L 1.3496(12) . ?
N00B B013 1.5335(13) . ?
N00C C00M 1.3504(12) . ?
N00C B012 1.5412(13) . ?
N00D N00E 1.3612(9) . ?
N00D C00Q 1.3343(12) . ?
N00E C00V 1.3520(12) . ?
N00E B012 1.5462(13) . ?
N00F C00S 1.3499(12) . ?
N00F B012 1.5452(13) . ?
N00G C00H 1.4439(12) . ?
C00H C00T 1.4005(13) . ?
C00I C00Y 1.4060(14) . ?
C00J C00X 1.4011(13) . ?
C00K C00Q 1.4015(14) . ?
C00K C00V 1.3837(14) . ?
C00L C00Y 1.3844(14) . ?
C00M C00Z 1.3828(14) . ?
C00N C00X 1.3851(14) . ?
C00O C00T 1.3805(14) . ?
C00P C010 1.3919(15) . ?
C00P C011 1.3896(15) . ?
C00R C00W 1.4053(14) . ?
C00S C00W 1.3854(14) . ?
C00U C00Z 1.4034(14) . ?
C010 C011 1.3902(15) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N005 Fe01 N004 88.85(3) . . ?
N006 Fe01 N004 89.36(3) . . ?
N006 Fe01 N005 177.37(3) . . ?
N009 Fe01 N004 178.09(3) . . ?
N009 Fe01 N005 91.02(3) . . ?
N009 Fe01 N006 90.70(3) . . ?
N00A Fe01 N004 88.49(3) . . ?
N00A Fe01 N005 93.75(3) . . ?
N00A Fe01 N006 88.13(3) . . ?
N00A Fe01 N009 93.42(3) . . ?
N00D Fe01 N004 90.99(3) . . ?
N00D Fe01 N005 87.32(3) . . ?
N00D Fe01 N006 90.78(3) . . ?
N00D Fe01 N009 87.10(3) . . ?
N00D Fe01 N00A 178.80(3) . . ?
C00O N003 N00A 111.57(8) . . ?
B013 N003 N00A 121.26(7) . . ?
B013 N003 C00O 127.15(8) . . ?
N008 N004 Fe01 120.63(6) . . ?
C00J N004 Fe01 132.55(6) . . ?
C00J N004 N008 106.80(8) . . ?
N00C N005 Fe01 119.77(6) . . ?
C00U N005 Fe01 133.35(7) . . ?
C00U N005 N00C 106.87(7) . . ?
N00B N006 Fe01 119.36(6) . . ?
C00I N006 Fe01 133.77(6) . . ?
C00I N006 N00B 106.68(7) . . ?
C00N N008 N004 110.20(7) . . ?
B013 N008 N004 117.59(7) . . ?
B013 N008 C00N 132.21(8) . . ?
N00F N009 Fe01 119.54(6) . . ?
C00R N009 Fe01 133.37(7) . . ?
C00R N009 N00F 107.02(8) . . ?
N003 N00A Fe01 115.77(5) . . ?
C00H N00A Fe01 140.22(6) . . ?
C00H N00A N003 104.01(7) . . ?
C00L N00B N006 110.26(8) . . ?
B013 N00B N006 118.54(7) . . ?
B013 N00B C00L 131.14(8) . . ?
C00M N00C N005 110.22(8) . . ?
B012 N00C N005 118.20(7) . . ?
B012 N00C C00M 131.54(8) . . ?
N00E N00D Fe01 119.64(5) . . ?
C00Q N00D Fe01 133.36(6) . . ?
C00Q N00D N00E 107.00(7) . . ?
C00V N00E N00D 109.85(7) . . ?
B012 N00E N00D 118.16(7) . . ?
B012 N00E C00V 131.99(8) . . ?
C00S N00F N009 109.92(8) . . ?
B012 N00F N009 118.45(7) . . ?
B012 N00F C00S 131.54(8) . . ?
O007 N00G O002 123.76(8) . . ?
C00H N00G O002 120.79(8) . . ?
C00H N00G O007 115.44(8) . . ?
N00G C00H N00A 124.46(8) . . ?
C00T C00H N00A 112.66(8) . . ?
C00T C00H N00G 122.88(9) . . ?
C00Y C00I N006 110.18(9) . . ?
C00X C00J N004 110.20(9) . . ?
C00V C00K C00Q 105.04(9) . . ?
C00Y C00L N00B 108.19(9) . . ?
C00Z C00M N00C 107.96(9) . . ?
C00X C00N N008 107.85(9) . . ?
C00T C00O N003 108.46(9) . . ?
C011 C00P C010 120.14(11) . . ?
C00K C00Q N00D 110.09(9) . . ?
C00W C00R N009 110.23(9) . . ?
C00W C00S N00F 108.40(9) . . ?
C00O C00T C00H 103.30(9) . . ?
C00Z C00U N005 109.93(9) . . ?
C00K C00V N00E 108.03(9) . . ?
C00S C00W C00R 104.43(9) . . ?
C00N C00X C00J 104.95(9) . . ?
C00L C00Y C00I 104.68(9) . . ?
C00U C00Z C00M 105.02(10) . . ?
C011 C010 C00P 119.92(11) 3_566 . ?
C010 C011 C00P 119.94(11) 3_566 . ?
N00E B012 N00C 106.84(7) . . ?
N00F B012 N00C 107.91(8) . . ?
N00F B012 N00E 106.69(8) . . ?
N008 B013 N003 106.96(8) . . ?
N00B B013 N003 106.81(8) . . ?
N00B B013 N008 108.20(8) . . ?

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
Fe01 N004 N008 C00N 178.13(7) . . . . ?
Fe01 N004 N008 B013 -2.26(8) . . . . ?
Fe01 N004 C00J C00X -177.86(9) . . . . ?
Fe01 N005 N00C C00M 179.82(7) . . . . ?
Fe01 N005 N00C B012 -2.18(7) . . . . ?
Fe01 N005 C00U C00Z -179.91(9) . . . . ?
Fe01 N006 N00B C00L -175.10(6) . . . . ?
Fe01 N006 N00B B013 2.22(7) . . . . ?
Fe01 N006 C00I C00Y 174.50(9) . . . . ?
Fe01 N009 N00F C00S -176.93(7) . . . . ?
Fe01 N009 N00F B012 6.03(8) . . . . ?
Fe01 N009 C00R C00W 176.35(9) . . . . ?
Fe01 N00A N003 C00O -179.73(6) . . . . ?
Fe01 N00A N003 B013 -1.20(8) . . . . ?
Fe01 N00A C00H N00G -0.85(11) . . . . ?
Fe01 N00A C00H C00T 179.37(10) . . . . ?
Fe01 N00D N00E C00V -179.42(7) . . . . ?
Fe01 N00D N00E B012 1.12(7) . . . . ?
Fe01 N00D C00Q C00K 179.49(9) . . . . ?
O002 N00G C00H N00A -8.43(10) . . . . ?
O002 N00G C00H C00T 171.32(9) . . . . ?
N003 N00A C00H N00G -179.94(6) . . . . ?
N003 N00A C00H C00T 0.29(8) . . . . ?
N003 C00O C00T C00H -0.14(9) . . . . ?
N003 B013 N008 N004 -56.03(9) . . . . ?
N003 B013 N008 C00N 123.47(8) . . . . ?
N003 B013 N00B N006 56.06(8) . . . . ?
N003 B013 N00B C00L -127.29(8) . . . . ?
N004 N008 C00N C00X 0.21(8) . . . . ?
N004 N008 B013 N00B 58.71(8) . . . . ?
N004 C00J C00X C00N -0.27(9) . . . . ?
N005 N00C C00M C00Z 0.19(8) . . . . ?
N005 N00C B012 N00E -56.48(8) . . . . ?
N005 N00C B012 N00F 57.93(8) . . . . ?
N005 C00U C00Z C00M 0.02(9) . . . . ?
N006 N00B C00L C00Y -0.66(8) . . . . ?
N006 N00B B013 N008 -58.78(7) . . . . ?
N006 C00I C00Y C00L -0.11(9) . . . . ?
O007 N00G C00H N00A 172.92(8) . . . . ?
O007 N00G C00H C00T -7.32(10) . . . . ?
N008 C00N C00X C00J 0.03(8) . . . . ?
N008 B013 N00B C00L 117.88(8) . . . . ?
N009 N00F C00S C00W -0.19(8) . . . . ?
N009 N00F B012 N00C -60.48(8) . . . . ?
N009 N00F B012 N00E 54.02(8) . . . . ?
N009 C00R C00W C00S 0.33(9) . . . . ?
N00A C00H C00T C00O -0.10(9) . . . . ?
N00B C00L C00Y C00I 0.46(8) . . . . ?
N00C C00M C00Z C00U -0.13(9) . . . . ?
N00C B012 N00E N00D 57.15(8) . . . . ?
N00C B012 N00E C00V -122.17(8) . . . . ?
N00C B012 N00F C00S 123.23(8) . . . . ?
N00D N00E C00V C00K -0.18(8) . . . . ?
N00D N00E B012 N00F -58.08(8) . . . . ?
N00D C00Q C00K C00V -0.31(9) . . . . ?
N00E C00V C00K C00Q 0.29(9) . . . . ?
N00E B012 N00F C00S -122.26(8) . . . . ?
N00F C00S C00W C00R -0.08(9) . . . . ?
N00G C00H C00T C00O -179.88(10) . . . . ?
C00P C010 C011 C00P -0.06(9) . . 3_566 3_566 ?
C00P C011 C010 C00P 0.06(9) . . 3_566 3_566 ?


_olex2_submission_original_sample_id CM114
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene/Hexanes diffusion'
