# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_BML025
_database_code_depnum_ccdc_archive 'CCDC 2122484'
loop_
_audit_author_name
_audit_author_address
'Kevin Klausmeyer'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 B4 Fe N2'
_chemical_formula_weight         756.00

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   19.0371(5)
_cell_length_b                   12.9687(3)
_cell_length_c                   34.8721(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8609.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9655
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.166
_exptl_absorpt_coefficient_mu    0.385
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145474
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8154
_reflns_number_gt                7189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+7.0267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8154
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50948(2) 0.51116(2) 0.12887(2) 0.04352(12) Uani 1 1 d . . . . .
N1 N 0.50282(9) 0.38244(14) 0.10322(6) 0.0384(4) Uani 1 1 d . . . . .
B1 B 0.45889(12) 0.31459(17) 0.08120(7) 0.0314(5) Uani 1 1 d . . . . .
B2 B 0.56704(12) 0.32976(17) 0.11206(7) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.50177(10) 0.21177(15) 0.07313(6) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.48724(11) 0.12339(16) 0.05232(6) 0.0349(5) Uani 1 1 d . . . . .
H2 H 0.4435 0.1167 0.0394 0.042 Uiso 1 1 calc R U . . .
C3 C 0.53659(12) 0.04410(16) 0.05028(6) 0.0381(5) Uani 1 1 d . . . . .
H3 H 0.5265 -0.0160 0.0357 0.046 Uiso 1 1 calc R U . . .
C4 C 0.59999(12) 0.05245(16) 0.06925(7) 0.0381(5) Uani 1 1 d . . . . .
H4 H 0.6331 -0.0022 0.0679 0.046 Uiso 1 1 calc R U . . .
C5 C 0.61552(11) 0.14078(15) 0.09039(6) 0.0335(5) Uani 1 1 d . . . . .
H5 H 0.6592 0.1464 0.1034 0.040 Uiso 1 1 calc R U . . .
C6 C 0.56718(10) 0.22045(15) 0.09241(6) 0.0293(4) Uani 1 1 d . . . . .
C7 C 0.38063(10) 0.34176(15) 0.07053(6) 0.0300(4) Uani 1 1 d . . . . .
C8 C 0.36359(10) 0.41881(15) 0.04381(6) 0.0305(4) Uani 1 1 d . . . . .
C9 C 0.29365(11) 0.44572(17) 0.03778(7) 0.0369(5) Uani 1 1 d . . . . .
H9 H 0.2829 0.4970 0.0193 0.044 Uiso 1 1 calc R U . . .
C10 C 0.23935(11) 0.40006(18) 0.05793(7) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.25614(11) 0.32393(19) 0.08417(7) 0.0434(6) Uani 1 1 d . . . . .
H11 H 0.2195 0.2915 0.0982 0.052 Uiso 1 1 calc R U . . .
C12 C 0.32538(11) 0.29360(17) 0.09051(7) 0.0379(5) Uani 1 1 d . . . . .
C13 C 0.42010(12) 0.47123(18) 0.02078(7) 0.0417(5) Uani 1 1 d . . . . .
H13A H 0.4268 0.4344 -0.0035 0.063 Uiso 1 1 calc R U . . .
H13B H 0.4642 0.4708 0.0353 0.063 Uiso 1 1 calc R U . . .
H13C H 0.4062 0.5426 0.0155 0.063 Uiso 1 1 calc R U . . .
C14 C 0.16404(13) 0.4326(3) 0.05129(10) 0.0633(8) Uani 1 1 d . . . . .
H14A H 0.1629 0.5050 0.0432 0.095 Uiso 1 1 calc R U . . .
H14B H 0.1373 0.4247 0.0751 0.095 Uiso 1 1 calc R U . . .
H14C H 0.1432 0.3894 0.0313 0.095 Uiso 1 1 calc R U . . .
C15 C 0.34171(14) 0.2114(2) 0.11987(8) 0.0525(7) Uani 1 1 d . . . . .
H15A H 0.3015 0.2032 0.1372 0.079 Uiso 1 1 calc R U . . .
H15B H 0.3832 0.2317 0.1347 0.079 Uiso 1 1 calc R U . . .
H15C H 0.3510 0.1459 0.1068 0.079 Uiso 1 1 calc R U . . .
C16 C 0.62165(10) 0.38786(14) 0.13889(6) 0.0268(4) Uani 1 1 d . . . . .
C17 C 0.62844(10) 0.36001(16) 0.17798(6) 0.0313(4) Uani 1 1 d . . . . .
C18 C 0.67349(11) 0.41533(17) 0.20163(6) 0.0345(5) Uani 1 1 d . . . . .
H18 H 0.6777 0.3958 0.2278 0.041 Uiso 1 1 calc R U . . .
C19 C 0.71266(11) 0.49833(16) 0.18823(6) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.70555(10) 0.52581(15) 0.15012(6) 0.0308(4) Uani 1 1 d . . . . .
H20 H 0.7316 0.5828 0.1406 0.037 Uiso 1 1 calc R U . . .
C21 C 0.66117(10) 0.47233(15) 0.12512(6) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.58556(13) 0.27156(19) 0.19411(8) 0.0471(6) Uani 1 1 d . . . . .
H22A H 0.5983 0.2605 0.2210 0.071 Uiso 1 1 calc R U . . .
H22B H 0.5952 0.2088 0.1794 0.071 Uiso 1 1 calc R U . . .
H22C H 0.5355 0.2883 0.1923 0.071 Uiso 1 1 calc R U . . .
C23 C 0.65915(12) 0.50419(17) 0.08346(6) 0.0375(5) Uani 1 1 d . . . . .
H23A H 0.6413 0.5749 0.0815 0.056 Uiso 1 1 calc R U . . .
H23B H 0.6282 0.4575 0.0692 0.056 Uiso 1 1 calc R U . . .
H23C H 0.7066 0.5009 0.0727 0.056 Uiso 1 1 calc R U . . .
C24 C 0.76239(14) 0.5557(2) 0.21435(7) 0.0496(6) Uani 1 1 d . . . . .
H24A H 0.8070 0.5183 0.2159 0.074 Uiso 1 1 calc R U . . .
H24B H 0.7417 0.5610 0.2400 0.074 Uiso 1 1 calc R U . . .
H24C H 0.7707 0.6250 0.2041 0.074 Uiso 1 1 calc R U . . .
N2 N 0.49918(9) 0.65230(14) 0.14161(6) 0.0394(4) Uani 1 1 d . . . . .
B3 B 0.52051(12) 0.75314(18) 0.12898(7) 0.0328(5) Uani 1 1 d . . . . .
B4 B 0.44303(12) 0.66199(19) 0.16861(7) 0.0339(5) Uani 1 1 d . . . . .
C25 C 0.47166(11) 0.83539(16) 0.14978(6) 0.0319(4) Uani 1 1 d . . . . .
C26 C 0.46772(13) 0.94176(17) 0.14779(6) 0.0387(5) Uani 1 1 d . . . . .
H26 H 0.5003 0.9793 0.1326 0.046 Uiso 1 1 calc R U . . .
C27 C 0.41544(14) 0.99359(18) 0.16825(7) 0.0447(6) Uani 1 1 d . . . . .
H27 H 0.4129 1.0667 0.1672 0.054 Uiso 1 1 calc R U . . .
C28 C 0.36753(14) 0.93950(19) 0.19002(7) 0.0466(6) Uani 1 1 d . . . . .
H28 H 0.3315 0.9755 0.2033 0.056 Uiso 1 1 calc R U . . .
C29 C 0.37142(12) 0.83212(18) 0.19273(6) 0.0392(5) Uani 1 1 d . . . . .
H29 H 0.3386 0.7952 0.2080 0.047 Uiso 1 1 calc R U . . .
C30 C 0.42350(11) 0.78004(16) 0.17294(6) 0.0320(4) Uani 1 1 d . . . . .
C31 C 0.58227(10) 0.77109(14) 0.09988(6) 0.0295(4) Uani 1 1 d . . . . .
C32 C 0.65060(11) 0.78902(15) 0.11337(6) 0.0311(4) Uani 1 1 d . . . . .
C33 C 0.70610(11) 0.79465(15) 0.08767(6) 0.0325(5) Uani 1 1 d . . . . .
H33 H 0.7522 0.8065 0.0972 0.039 Uiso 1 1 calc R U . . .
C34 C 0.69614(11) 0.78342(15) 0.04832(6) 0.0329(5) Uani 1 1 d . . . . .
C35 C 0.62773(11) 0.76880(15) 0.03514(6) 0.0331(5) Uani 1 1 d . . . . .
H35 H 0.6196 0.7630 0.0083 0.040 Uiso 1 1 calc R U . . .
C36 C 0.57127(11) 0.76247(14) 0.06010(6) 0.0318(4) Uani 1 1 d . . . . .
C37 C 0.66356(13) 0.80037(19) 0.15602(7) 0.0423(5) Uani 1 1 d . . . . .
H37A H 0.7141 0.8078 0.1607 0.063 Uiso 1 1 calc R U . . .
H37B H 0.6461 0.7391 0.1694 0.063 Uiso 1 1 calc R U . . .
H37C H 0.6389 0.8616 0.1655 0.063 Uiso 1 1 calc R U . . .
C38 C 0.75755(13) 0.78450(19) 0.02091(7) 0.0463(6) Uani 1 1 d . . . . .
H38A H 0.7896 0.8406 0.0278 0.069 Uiso 1 1 calc R U . . .
H38B H 0.7404 0.7951 -0.0053 0.069 Uiso 1 1 calc R U . . .
H38C H 0.7825 0.7185 0.0224 0.069 Uiso 1 1 calc R U . . .
C39 C 0.49795(12) 0.74521(19) 0.04486(7) 0.0437(6) Uani 1 1 d . . . . .
H39A H 0.4675 0.8020 0.0530 0.065 Uiso 1 1 calc R U . . .
H39B H 0.4795 0.6800 0.0549 0.065 Uiso 1 1 calc R U . . .
H39C H 0.4993 0.7425 0.0168 0.065 Uiso 1 1 calc R U . . .
C40 C 0.41320(11) 0.56088(16) 0.18784(6) 0.0335(5) Uani 1 1 d . . . . .
C41 C 0.44826(12) 0.51584(19) 0.21938(7) 0.0417(5) Uani 1 1 d . . . . .
C42 C 0.42448(14) 0.4220(2) 0.23415(7) 0.0484(6) Uani 1 1 d . . . . .
H42 H 0.4483 0.3923 0.2554 0.058 Uiso 1 1 calc R U . . .
C43 C 0.36720(14) 0.37110(19) 0.21872(7) 0.0459(6) Uani 1 1 d . . . . .
C44 C 0.33276(12) 0.41609(18) 0.18782(7) 0.0399(5) Uani 1 1 d . . . . .
H44 H 0.2932 0.3823 0.1770 0.048 Uiso 1 1 calc R U . . .
C45 C 0.35482(11) 0.50929(16) 0.17232(6) 0.0345(5) Uani 1 1 d . . . . .
C46 C 0.51084(15) 0.5694(2) 0.23721(8) 0.0608(8) Uani 1 1 d . . . . .
H46A H 0.5261 0.5311 0.2599 0.091 Uiso 1 1 calc R U . . .
H46B H 0.4976 0.6397 0.2447 0.091 Uiso 1 1 calc R U . . .
H46C H 0.5493 0.5723 0.2186 0.091 Uiso 1 1 calc R U . . .
C47 C 0.34193(18) 0.2696(2) 0.23501(9) 0.0692(9) Uani 1 1 d . . . . .
H47A H 0.3817 0.2322 0.2462 0.104 Uiso 1 1 calc R U . . .
H47B H 0.3210 0.2281 0.2145 0.104 Uiso 1 1 calc R U . . .
H47C H 0.3067 0.2826 0.2549 0.104 Uiso 1 1 calc R U . . .
C48 C 0.31670(13) 0.55383(19) 0.13827(8) 0.0493(6) Uani 1 1 d . . . . .
H48A H 0.3393 0.5304 0.1146 0.074 Uiso 1 1 calc R U . . .
H48B H 0.3183 0.6293 0.1395 0.074 Uiso 1 1 calc R U . . .
H48C H 0.2677 0.5308 0.1386 0.074 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
Fe1 N2 1.8936(18) . ?
Fe1 N1 1.8981(18) . ?
N1 B2 1.434(3) . ?
N1 B1 1.436(3) . ?
B1 C7 1.576(3) . ?
B1 C1 1.589(3) . ?
B2 C6 1.575(3) . ?
B2 C16 1.589(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.385(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.408(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.505(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.384(3) . ?
C10 C14 1.512(3) . ?
C11 C12 1.393(3) . ?
C12 C15 1.510(3) . ?
C16 C21 1.413(3) . ?
C16 C17 1.416(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.516(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.383(3) . ?
C19 C24 1.510(3) . ?
C20 C21 1.398(3) . ?
C21 C23 1.511(3) . ?
N2 B4 1.430(3) . ?
N2 B3 1.438(3) . ?
B3 C31 1.570(3) . ?
B3 C25 1.590(3) . ?
B4 C40 1.578(3) . ?
B4 C30 1.583(3) . ?
C25 C26 1.383(3) . ?
C25 C30 1.417(3) . ?
C26 C27 1.397(3) . ?
C27 C28 1.379(4) . ?
C28 C29 1.398(3) . ?
C29 C30 1.384(3) . ?
C31 C32 1.403(3) . ?
C31 C36 1.408(3) . ?
C32 C33 1.387(3) . ?
C32 C37 1.515(3) . ?
C33 C34 1.393(3) . ?
C34 C35 1.394(3) . ?
C34 C38 1.510(3) . ?
C35 C36 1.385(3) . ?
C36 C39 1.510(3) . ?
C40 C45 1.406(3) . ?
C40 C41 1.413(3) . ?
C41 C42 1.397(4) . ?
C41 C46 1.513(4) . ?
C42 C43 1.384(4) . ?
C43 C44 1.390(3) . ?
C43 C47 1.513(4) . ?
C44 C45 1.389(3) . ?
C45 C48 1.507(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
N2 Fe1 N1 162.49(9) . . ?
B2 N1 B1 108.63(17) . . ?
B2 N1 Fe1 105.11(14) . . ?
B1 N1 Fe1 146.06(14) . . ?
N1 B1 C7 122.66(18) . . ?
N1 B1 C1 108.05(17) . . ?
C7 B1 C1 129.18(18) . . ?
N1 B2 C6 109.68(18) . . ?
N1 B2 C16 117.30(18) . . ?
C6 B2 C16 133.02(18) . . ?
C2 C1 C6 119.28(18) . . ?
C2 C1 B1 133.25(18) . . ?
C6 C1 B1 107.47(17) . . ?
C1 C2 C3 120.17(19) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.21(19) . . ?
C6 C5 C4 119.94(19) . . ?
C5 C6 C1 119.95(18) . . ?
C5 C6 B2 134.01(18) . . ?
C1 C6 B2 106.03(16) . . ?
C8 C7 C12 118.14(18) . . ?
C8 C7 B1 122.29(18) . . ?
C12 C7 B1 119.37(18) . . ?
C9 C8 C7 119.95(19) . . ?
C9 C8 C13 119.33(19) . . ?
C7 C8 C13 120.70(18) . . ?
C10 C9 C8 122.1(2) . . ?
C9 C10 C11 117.95(19) . . ?
C9 C10 C14 120.7(2) . . ?
C11 C10 C14 121.3(2) . . ?
C10 C11 C12 121.7(2) . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 C15 120.1(2) . . ?
C7 C12 C15 119.7(2) . . ?
C21 C16 C17 118.45(18) . . ?
C21 C16 B2 121.05(18) . . ?
C17 C16 B2 120.38(18) . . ?
C18 C17 C16 119.74(19) . . ?
C18 C17 C22 120.2(2) . . ?
C16 C17 C22 120.07(19) . . ?
C17 C18 C19 122.1(2) . . ?
C20 C19 C18 118.04(19) . . ?
C20 C19 C24 120.9(2) . . ?
C18 C19 C24 121.0(2) . . ?
C19 C20 C21 122.06(19) . . ?
C20 C21 C16 119.62(19) . . ?
C20 C21 C23 118.64(18) . . ?
C16 C21 C23 121.69(18) . . ?
B4 N2 B3 109.43(18) . . ?
B4 N2 Fe1 108.47(15) . . ?
B3 N2 Fe1 141.05(16) . . ?
N2 B3 C31 122.96(18) . . ?
N2 B3 C25 107.77(19) . . ?
C31 B3 C25 129.28(19) . . ?
N2 B4 C40 118.40(19) . . ?
N2 B4 C30 108.86(19) . . ?
C40 B4 C30 132.74(19) . . ?
C26 C25 C30 119.9(2) . . ?
C26 C25 B3 132.7(2) . . ?
C30 C25 B3 107.37(18) . . ?
C25 C26 C27 119.5(2) . . ?
C28 C27 C26 120.5(2) . . ?
C27 C28 C29 120.6(2) . . ?
C30 C29 C28 119.4(2) . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 B4 133.5(2) . . ?
C25 C30 B4 106.49(17) . . ?
C32 C31 C36 118.80(19) . . ?
C32 C31 B3 120.14(19) . . ?
C36 C31 B3 120.91(18) . . ?
C33 C32 C31 119.88(19) . . ?
C33 C32 C37 120.34(19) . . ?
C31 C32 C37 119.77(19) . . ?
C32 C33 C34 121.83(19) . . ?
C33 C34 C35 117.79(19) . . ?
C33 C34 C38 121.2(2) . . ?
C35 C34 C38 121.0(2) . . ?
C36 C35 C34 121.7(2) . . ?
C35 C36 C31 119.94(19) . . ?
C35 C36 C39 120.3(2) . . ?
C31 C36 C39 119.74(19) . . ?
C45 C40 C41 118.5(2) . . ?
C45 C40 B4 121.08(19) . . ?
C41 C40 B4 120.3(2) . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 C46 120.3(2) . . ?
C40 C41 C46 120.1(2) . . ?
C43 C42 C41 121.8(2) . . ?
C42 C43 C44 118.2(2) . . ?
C42 C43 C47 121.3(2) . . ?
C44 C43 C47 120.4(3) . . ?
C45 C44 C43 121.6(2) . . ?
C44 C45 C40 120.2(2) . . ?
C44 C45 C48 119.7(2) . . ?
C40 C45 C48 120.1(2) . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-3


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_BML006
_database_code_depnum_ccdc_archive 'CCDC 2122486'
loop_
_audit_author_name
_audit_author_address
'Kevin Klausmeyer'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 B2 N'
_chemical_formula_weight         351.08

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.5782(6)
_cell_length_b                   15.6055(10)
_cell_length_c                   12.3273(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.448(2)
_cell_angle_gamma                90
_cell_volume                     2025.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29191
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.610
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3821
_reflns_number_gt                3380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+0.7582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3821
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.05642(13) 0.03783(9) 0.18379(11) 0.0253(3) Uani 1 1 d . . . . .
H1 H -0.022(3) 0.0352(15) 0.149(2) 0.053(7) Uiso 1 1 d . . . . .
B1 B 0.16635(16) -0.00093(11) 0.14622(14) 0.0228(4) Uani 1 1 d . . . . .
B2 B 0.08392(16) 0.08085(11) 0.28638(14) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.28103(15) 0.02270(10) 0.23265(12) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.40884(15) 0.00028(11) 0.24193(14) 0.0285(4) Uani 1 1 d . . . . .
H2 H 0.4413 -0.0352 0.1884 0.034 Uiso 1 1 calc R U . . .
C3 C 0.48905(16) 0.03008(12) 0.32993(15) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.5764 0.0149 0.3361 0.038 Uiso 1 1 calc R U . . .
C4 C 0.44242(16) 0.08167(11) 0.40852(14) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.4983 0.1026 0.4675 0.036 Uiso 1 1 calc R U . . .
C5 C 0.31391(15) 0.10297(10) 0.40151(13) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.2818 0.1373 0.4563 0.031 Uiso 1 1 calc R U . . .
C6 C 0.23313(15) 0.07380(10) 0.31404(12) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.17515(14) -0.05998(10) 0.04375(12) 0.0232(3) Uani 1 1 d . . . . .
C8 C 0.25904(15) -0.03878(10) -0.03442(13) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.28209(16) -0.09715(11) -0.11551(13) 0.0291(4) Uani 1 1 d . . . . .
H9 H 0.3395 -0.0821 -0.1671 0.035 Uiso 1 1 calc R U . . .
C10 C 0.22341(16) -0.17698(11) -0.12310(13) 0.0292(4) Uani 1 1 d . . . . .
C11 C 0.13545(16) -0.19550(10) -0.05001(13) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.0906 -0.2483 -0.0568 0.033 Uiso 1 1 calc R U . . .
C12 C 0.11052(15) -0.13914(10) 0.03332(13) 0.0254(4) Uani 1 1 d . . . . .
C13 C 0.32271(17) 0.04801(11) -0.03327(15) 0.0319(4) Uani 1 1 d . . . . .
H13A H 0.4117 0.0423 -0.0039 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2790 0.0874 0.0125 0.048 Uiso 1 1 calc R U . . .
H13C H 0.3187 0.0706 -0.1077 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2573(2) -0.24136(13) -0.20701(15) 0.0401(5) Uani 1 1 d . . . . .
H14A H 0.2604 -0.2127 -0.2774 0.060 Uiso 1 1 calc R U . . .
H14B H 0.1931 -0.2868 -0.2140 0.060 Uiso 1 1 calc R U . . .
H14C H 0.3405 -0.2664 -0.1841 0.060 Uiso 1 1 calc R U . . .
C15 C 0.01657(18) -0.16559(12) 0.11200(16) 0.0353(4) Uani 1 1 d . . . . .
H15A H 0.0490 -0.1490 0.1861 0.053 Uiso 1 1 calc R U . . .
H15B H 0.0047 -0.2278 0.1087 0.053 Uiso 1 1 calc R U . . .
H15C H -0.0649 -0.1371 0.0922 0.053 Uiso 1 1 calc R U . . .
C16 C -0.01266(14) 0.11776(10) 0.36283(12) 0.0216(3) Uani 1 1 d . . . . .
C17 C -0.10701(14) 0.06490(10) 0.40167(12) 0.0231(3) Uani 1 1 d . . . . .
C18 C -0.18125(15) 0.09577(11) 0.48071(13) 0.0262(4) Uani 1 1 d . . . . .
H18 H -0.2448 0.0598 0.5057 0.031 Uiso 1 1 calc R U . . .
C19 C -0.16485(16) 0.17774(11) 0.52395(13) 0.0281(4) Uani 1 1 d . . . . .
C20 C -0.07352(16) 0.23000(10) 0.48398(13) 0.0270(4) Uani 1 1 d . . . . .
H20 H -0.0612 0.2863 0.5125 0.032 Uiso 1 1 calc R U . . .
C21 C 0.00033(15) 0.20210(10) 0.40340(13) 0.0239(3) Uani 1 1 d . . . . .
C22 C -0.12739(16) -0.02619(10) 0.36163(14) 0.0281(4) Uani 1 1 d . . . . .
H22A H -0.1891 -0.0546 0.4040 0.042 Uiso 1 1 calc R U . . .
H22B H -0.0466 -0.0573 0.3705 0.042 Uiso 1 1 calc R U . . .
H22C H -0.1597 -0.0256 0.2844 0.042 Uiso 1 1 calc R U . . .
C23 C -0.24510(19) 0.20914(13) 0.61088(16) 0.0398(5) Uani 1 1 d . . . . .
H23A H -0.3223 0.2362 0.5764 0.060 Uiso 1 1 calc R U . . .
H23B H -0.1968 0.2510 0.6573 0.060 Uiso 1 1 calc R U . . .
H23C H -0.2682 0.1606 0.6554 0.060 Uiso 1 1 calc R U . . .
C24 C 0.08728(16) 0.26529(10) 0.35537(14) 0.0294(4) Uani 1 1 d . . . . .
H24A H 0.0419 0.2932 0.2919 0.044 Uiso 1 1 calc R U . . .
H24B H 0.1617 0.2351 0.3329 0.044 Uiso 1 1 calc R U . . .
H24C H 0.1147 0.3087 0.4101 0.044 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
N1 B1 1.426(2) . ?
N1 B2 1.437(2) . ?
B1 C7 1.573(2) . ?
B1 C1 1.580(2) . ?
B2 C16 1.564(2) . ?
B2 C6 1.587(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.386(3) . ?
C4 C5 1.394(2) . ?
C5 C6 1.387(2) . ?
C7 C8 1.410(2) . ?
C7 C12 1.412(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.512(2) . ?
C9 C10 1.391(3) . ?
C10 C11 1.386(3) . ?
C10 C14 1.509(2) . ?
C11 C12 1.396(2) . ?
C12 C15 1.511(2) . ?
C16 C21 1.410(2) . ?
C16 C17 1.413(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.513(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.390(2) . ?
C19 C23 1.511(2) . ?
C20 C21 1.391(2) . ?
C21 C24 1.507(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
B1 N1 B2 112.38(13) . . ?
N1 B1 C7 128.40(14) . . ?
N1 B1 C1 106.23(13) . . ?
C7 B1 C1 125.29(14) . . ?
N1 B2 C16 127.82(14) . . ?
N1 B2 C6 105.72(13) . . ?
C16 B2 C6 126.11(14) . . ?
C2 C1 C6 119.66(15) . . ?
C2 C1 B1 132.45(15) . . ?
C6 C1 B1 107.84(13) . . ?
C1 C2 C3 119.73(15) . . ?
C4 C3 C2 120.51(15) . . ?
C3 C4 C5 120.32(15) . . ?
C6 C5 C4 119.66(15) . . ?
C5 C6 C1 120.08(14) . . ?
C5 C6 B2 132.14(14) . . ?
C1 C6 B2 107.64(13) . . ?
C8 C7 C12 118.29(14) . . ?
C8 C7 B1 120.02(14) . . ?
C12 C7 B1 121.37(14) . . ?
C9 C8 C7 120.15(15) . . ?
C9 C8 C13 119.01(15) . . ?
C7 C8 C13 120.83(14) . . ?
C8 C9 C10 121.82(16) . . ?
C11 C10 C9 117.77(15) . . ?
C11 C10 C14 121.65(17) . . ?
C9 C10 C14 120.57(17) . . ?
C10 C11 C12 122.16(16) . . ?
C11 C12 C7 119.64(15) . . ?
C11 C12 C15 118.81(15) . . ?
C7 C12 C15 121.54(15) . . ?
C21 C16 C17 118.23(14) . . ?
C21 C16 B2 120.68(14) . . ?
C17 C16 B2 120.79(14) . . ?
C18 C17 C16 119.87(14) . . ?
C18 C17 C22 118.70(14) . . ?
C16 C17 C22 121.41(14) . . ?
C19 C18 C17 121.86(15) . . ?
C20 C19 C18 118.01(15) . . ?
C20 C19 C23 121.16(16) . . ?
C18 C19 C23 120.82(16) . . ?
C19 C20 C21 121.74(15) . . ?
C20 C21 C16 120.21(15) . . ?
C20 C21 C24 118.74(14) . . ?
C16 C21 C24 120.92(14) . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_BML27b
_database_code_depnum_ccdc_archive 'CCDC 2122485'
loop_
_audit_author_name
_audit_author_address
'Kevin Klausmeyer'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H74 B4 Fe2 N2'
_chemical_formula_weight         1050.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   12.0221(12)
_cell_length_b                   30.358(3)
_cell_length_c                   32.270(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11777.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.31

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91965
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.684
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3014
_reflns_number_gt                2710
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+27.6414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3014
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.1250 0.16819(2) 0.1250 0.03373(15) Uani 1 2 d S T P . .
N1 N 1.1250 0.23190(7) 0.1250 0.0341(5) Uani 1 2 d S T P . .
B1 B 1.05035(19) 0.25975(7) 0.10208(7) 0.0376(5) Uani 1 1 d . . . . .
C1 C 1.0808(2) 0.30962(7) 0.11027(8) 0.0515(6) Uani 1 1 d . . . . .
C2 C 1.0390(3) 0.34923(8) 0.09529(10) 0.0720(8) Uani 1 1 d . . . . .
H2 H 0.9809 0.3494 0.0753 0.086 Uiso 1 1 calc R U . . .
C3 C 1.0835(3) 0.38877(9) 0.10990(14) 0.0975(12) Uani 1 1 d . . . . .
H3 H 1.0570 0.4159 0.0992 0.117 Uiso 1 1 calc R U . . .
C4 C 0.95319(17) 0.24130(6) 0.07453(6) 0.0399(4) Uani 1 1 d . . . . .
C5 C 0.9723(2) 0.23078(7) 0.03281(7) 0.0481(5) Uani 1 1 d . . . . .
C6 C 0.8876(2) 0.21148(8) 0.00952(8) 0.0626(7) Uani 1 1 d . . . . .
H6 H 0.9016 0.2040 -0.0186 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7845(2) 0.20304(8) 0.02616(10) 0.0680(8) Uani 1 1 d . . . . .
C8 C 0.7642(2) 0.21539(8) 0.06658(10) 0.0669(7) Uani 1 1 d . . . . .
H8 H 0.6923 0.2107 0.0780 0.080 Uiso 1 1 calc R U . . .
C9 C 0.84666(19) 0.23465(7) 0.09119(8) 0.0519(5) Uani 1 1 d . . . . .
C10 C 1.0839(2) 0.24046(9) 0.01353(7) 0.0617(6) Uani 1 1 d . . . . .
H10A H 1.0964 0.2724 0.0132 0.093 Uiso 1 1 calc R U . . .
H10B H 1.0854 0.2291 -0.0149 0.093 Uiso 1 1 calc R U . . .
H10C H 1.1426 0.2262 0.0298 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6959(3) 0.18030(9) 0.00021(13) 0.1008(14) Uani 1 1 d . . . . .
H11A H 0.6263 0.1788 0.0160 0.151 Uiso 1 1 calc R U . . .
H11B H 0.7206 0.1504 -0.0067 0.151 Uiso 1 1 calc R U . . .
H11C H 0.6838 0.1970 -0.0254 0.151 Uiso 1 1 calc R U . . .
C12 C 0.8214(3) 0.24824(10) 0.13517(9) 0.0721(8) Uani 1 1 d . . . . .
H12A H 0.8795 0.2370 0.1536 0.108 Uiso 1 1 calc R U . . .
H12B H 0.7493 0.2361 0.1435 0.108 Uiso 1 1 calc R U . . .
H12C H 0.8192 0.2804 0.1369 0.108 Uiso 1 1 calc R U . . .
C13 C 1.1250 0.1250 0.07349(9) 0.0501(8) Uani 1 2 d S T P . .
C14 C 1.0262(3) 0.11632(8) 0.05068(8) 0.0736(9) Uani 1 1 d . . . . .
C15 C 1.0294(5) 0.11611(10) 0.00717(10) 0.119(2) Uani 1 1 d . . . . .
H15 H 0.9632 0.1096 -0.0077 0.143 Uiso 1 1 calc R U . . .
C16 C 1.1250 0.1250 -0.01452(16) 0.150(4) Uani 1 2 d S T P . .
C17 C 0.9178(3) 0.10823(10) 0.07187(13) 0.0960(12) Uani 1 1 d . . . . .
H17A H 0.8811 0.1364 0.0775 0.144 Uiso 1 1 calc R U . . .
H17B H 0.9309 0.0927 0.0980 0.144 Uiso 1 1 calc R U . . .
H17C H 0.8701 0.0902 0.0540 0.144 Uiso 1 1 calc R U . . .
C18 C 1.1250 0.1250 -0.06119(16) 0.239(7) Uani 1 2 d S T P . .
H18A H 1.1998 0.1320 -0.0713 0.359 Uiso 0.5 1 calc R U P . .
H18B H 1.0724 0.1472 -0.0713 0.359 Uiso 0.5 1 calc R U P . .
H18C H 1.1028 0.0959 -0.0713 0.359 Uiso 0.5 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 N1 1.934(2) . ?
Fe1 C13 2.117(2) . ?
Fe1 C13 2.117(2) 11_654 ?
Fe1 Fe1 2.6227(7) 14_645 ?
N1 B1 1.438(2) . ?
N1 B1 1.438(2) 11_654 ?
B1 C4 1.571(3) . ?
B1 C1 1.580(3) . ?
C1 C2 1.390(3) . ?
C1 C1 1.426(4) 11_654 ?
C2 C3 1.396(4) . ?
C3 C3 1.395(7) 11_654 ?
C4 C5 1.403(3) . ?
C4 C9 1.404(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.508(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.379(4) . ?
C7 C11 1.521(3) . ?
C8 C9 1.398(3) . ?
C9 C12 1.509(4) . ?
C13 C14 1.422(3) 14_645 ?
C13 C14 1.422(3) . ?
C13 Fe1 2.117(2) 14_645 ?
C14 C15 1.405(4) . ?
C14 C17 1.492(5) . ?
C15 C16 1.373(6) . ?
C16 C15 1.373(6) 14_645 ?
C16 C18 1.506(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C13 128.27(5) . . ?
N1 Fe1 C13 128.27(5) . 11_654 ?
C13 Fe1 C13 103.46(10) . 11_654 ?
N1 Fe1 Fe1 180.0 . 14_645 ?
C13 Fe1 Fe1 51.73(5) . 14_645 ?
C13 Fe1 Fe1 51.73(5) 11_654 14_645 ?
B1 N1 B1 108.0(2) . 11_654 ?
B1 N1 Fe1 126.02(11) . . ?
B1 N1 Fe1 126.02(11) 11_654 . ?
N1 B1 C4 123.06(17) . . ?
N1 B1 C1 109.45(17) . . ?
C4 B1 C1 127.48(17) . . ?
C2 C1 C1 120.08(15) . 11_654 ?
C2 C1 B1 133.4(2) . . ?
C1 C1 B1 106.51(11) 11_654 . ?
C1 C2 C3 119.2(3) . . ?
C3 C3 C2 120.67(17) 11_654 . ?
C5 C4 C9 118.98(19) . . ?
C5 C4 B1 120.16(19) . . ?
C9 C4 B1 120.86(19) . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 C10 120.6(2) . . ?
C4 C5 C10 119.8(2) . . ?
C7 C6 C5 121.7(2) . . ?
C6 C7 C8 118.6(2) . . ?
C6 C7 C11 120.1(3) . . ?
C8 C7 C11 121.3(3) . . ?
C7 C8 C9 121.7(3) . . ?
C8 C9 C4 119.3(2) . . ?
C8 C9 C12 120.4(2) . . ?
C4 C9 C12 120.3(2) . . ?
C14 C13 C14 117.6(3) 14_645 . ?
C14 C13 Fe1 106.96(13) 14_645 . ?
C14 C13 Fe1 121.42(13) . . ?
C14 C13 Fe1 121.42(13) 14_645 14_645 ?
C14 C13 Fe1 106.96(13) . 14_645 ?
Fe1 C13 Fe1 76.55(10) . 14_645 ?
C15 C14 C13 119.7(4) . . ?
C15 C14 C17 118.8(4) . . ?
C13 C14 C17 121.5(2) . . ?
C16 C15 C14 122.1(5) . . ?
C15 C16 C15 118.7(5) . 14_645 ?
C15 C16 C18 120.7(2) . . ?
C15 C16 C18 120.7(2) 14_645 . ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-3


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_BML001I
_database_code_depnum_ccdc_archive 'CCDC 2122487'
loop_
_audit_author_name
_audit_author_address
'Kevin Klausmeyer'
;Baylor University
United States of America
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H52 B4 Li2 N2'
_chemical_formula_weight         714.03

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   16.3616(18)
_cell_length_b                   17.7703(19)
_cell_length_c                   16.512(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.958(4)
_cell_angle_gamma                90
_cell_volume                     4200.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120961
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5226
_reflns_number_gt                4823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+5.0484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5226
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.64481(9) 0.20728(7) 0.41539(9) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.47877(10) 0.23492(9) 0.30166(11) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.50084(10) 0.16584(8) 0.27408(10) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.43383(11) 0.12862(9) 0.19620(11) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.4484 0.0823 0.1774 0.035 Uiso 1 1 calc R U . . .
C4 C 0.34474(12) 0.15989(11) 0.14566(12) 0.0375(4) Uani 1 1 d . . . . .
H4 H 0.2987 0.1347 0.0923 0.045 Uiso 1 1 calc R U . . .
C5 C 0.32310(13) 0.22726(11) 0.17275(14) 0.0422(5) Uani 1 1 d . . . . .
H5 H 0.2622 0.2479 0.1378 0.051 Uiso 1 1 calc R U . . .
C6 C 0.38996(12) 0.26536(10) 0.25112(13) 0.0346(4) Uani 1 1 d . . . . .
H6 H 0.3747 0.3116 0.2695 0.041 Uiso 1 1 calc R U . . .
C7 C 0.58528(10) 0.33461(8) 0.45071(10) 0.0231(3) Uani 1 1 d . . . . .
C8 C 0.56458(11) 0.33620(9) 0.52440(11) 0.0267(3) Uani 1 1 d . . . . .
C9 C 0.58133(11) 0.40106(9) 0.57733(11) 0.0291(3) Uani 1 1 d . . . . .
H9 H 0.5687 0.4008 0.6277 0.035 Uiso 1 1 calc R U . . .
C10 C 0.61600(11) 0.46621(9) 0.55861(11) 0.0282(3) Uani 1 1 d . . . . .
C11 C 0.63367(11) 0.46521(9) 0.48439(11) 0.0277(3) Uani 1 1 d . . . . .
H11 H 0.6559 0.5097 0.4696 0.033 Uiso 1 1 calc R U . . .
C12 C 0.61972(10) 0.40075(8) 0.43095(10) 0.0245(3) Uani 1 1 d . . . . .
C13 C 0.51805(15) 0.26911(11) 0.54190(15) 0.0396(4) Uani 1 1 d . . . . .
H13A H 0.4502 0.2726 0.5022 0.059 Uiso 1 1 calc R U . . .
H13B H 0.5329 0.2688 0.6070 0.059 Uiso 1 1 calc R U . . .
H13C H 0.5410 0.2226 0.5279 0.059 Uiso 1 1 calc R U . . .
C14 C 0.63262(13) 0.53598(10) 0.61684(13) 0.0382(4) Uani 1 1 d . . . . .
H14A H 0.6117 0.5804 0.5766 0.057 Uiso 1 1 calc R U . . .
H14B H 0.6994 0.5406 0.6609 0.057 Uiso 1 1 calc R U . . .
H14C H 0.5975 0.5322 0.6508 0.057 Uiso 1 1 calc R U . . .
C15 C 0.64028(14) 0.40222(10) 0.35092(12) 0.0353(4) Uani 1 1 d . . . . .
H15A H 0.6983 0.3747 0.3680 0.053 Uiso 1 1 calc R U . . .
H15B H 0.6471 0.4545 0.3362 0.053 Uiso 1 1 calc R U . . .
H15C H 0.5887 0.3784 0.2967 0.053 Uiso 1 1 calc R U . . .
C16 C 0.66856(10) 0.07887(8) 0.35094(10) 0.0231(3) Uani 1 1 d . . . . .
C17 C 0.74809(11) 0.08913(9) 0.33920(11) 0.0269(3) Uani 1 1 d . . . . .
C18 C 0.80702(12) 0.02874(10) 0.35056(13) 0.0323(4) Uani 1 1 d . . . . .
H18 H 0.8604 0.0366 0.3430 0.039 Uiso 1 1 calc R U . . .
C19 C 0.78936(12) -0.04295(10) 0.37274(12) 0.0328(4) Uani 1 1 d . . . . .
C20 C 0.71050(12) -0.05333(9) 0.38249(12) 0.0301(3) Uani 1 1 d . . . . .
H20 H 0.6973 -0.1021 0.3968 0.036 Uiso 1 1 calc R U . . .
C21 C 0.65019(11) 0.00590(9) 0.37187(11) 0.0255(3) Uani 1 1 d . . . . .
C22 C 0.76743(14) 0.16470(10) 0.31017(14) 0.0375(4) Uani 1 1 d . . . . .
H22A H 0.8222 0.1608 0.3011 0.056 Uiso 1 1 calc R U . . .
H22B H 0.7795 0.2020 0.3584 0.056 Uiso 1 1 calc R U . . .
H22C H 0.7132 0.1804 0.2521 0.056 Uiso 1 1 calc R U . . .
C23 C 0.85402(16) -0.10737(12) 0.38514(18) 0.0483(5) Uani 1 1 d . . . . .
H23A H 0.9179 -0.0884 0.4096 0.072 Uiso 1 1 calc R U . . .
H23B H 0.8343 -0.1318 0.3253 0.072 Uiso 1 1 calc R U . . .
H23C H 0.8520 -0.1439 0.4286 0.072 Uiso 1 1 calc R U . . .
C24 C 0.56617(12) -0.00868(10) 0.38474(14) 0.0349(4) Uani 1 1 d . . . . .
H24A H 0.5744 0.0171 0.4407 0.052 Uiso 1 1 calc R U . . .
H24B H 0.5598 -0.0629 0.3909 0.052 Uiso 1 1 calc R U . . .
H24C H 0.5098 0.0104 0.3309 0.052 Uiso 1 1 calc R U . . .
B1 B 0.57066(12) 0.26019(9) 0.39212(12) 0.0231(3) Uani 1 1 d . . . . .
B2 B 0.60672(11) 0.14894(9) 0.34686(12) 0.0225(3) Uani 1 1 d . . . . .
Li1 Li 0.7500 0.2729(2) 0.5000 0.0373(10) Uani 1 2 d S T P . .
Li2 Li 0.7500 0.1413(2) 0.5000 0.0308(8) Uani 1 2 d S T 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
N1 B1 1.432(2) . ?
N1 B2 1.436(2) . ?
N1 Li1 1.987(3) . ?
N1 Li2 1.990(3) . ?
C1 C6 1.388(2) . ?
C1 C2 1.416(2) . ?
C1 B1 1.587(2) . ?
C2 C3 1.389(2) . ?
C2 B2 1.587(2) . ?
C3 C4 1.397(2) . ?
C4 C5 1.383(3) . ?
C5 C6 1.400(3) . ?
C7 C12 1.408(2) . ?
C7 C8 1.412(2) . ?
C7 B1 1.587(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.516(2) . ?
C9 C10 1.388(2) . ?
C10 C11 1.389(2) . ?
C10 C14 1.511(2) . ?
C11 C12 1.396(2) . ?
C12 C15 1.514(2) . ?
C16 C21 1.411(2) . ?
C16 C17 1.417(2) . ?
C16 B2 1.585(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.510(2) . ?
C18 C19 1.394(2) . ?
C19 C20 1.388(2) . ?
C19 C23 1.504(2) . ?
C20 C21 1.394(2) . ?
C21 C24 1.511(2) . ?
Li1 N1 1.987(3) 2_656 ?
Li1 Li2 2.339(6) . ?
Li2 N1 1.990(3) 2_656 ?


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
B1 N1 B2 105.94(13) . . ?
B1 N1 Li1 97.82(13) . . ?
B2 N1 Li1 151.17(12) . . ?
B1 N1 Li2 155.14(12) . . ?
B2 N1 Li2 91.46(12) . . ?
Li1 N1 Li2 72.07(14) . . ?
C6 C1 C2 120.03(14) . . ?
C6 C1 B1 134.00(15) . . ?
C2 C1 B1 105.97(12) . . ?
C3 C2 C1 120.06(14) . . ?
C3 C2 B2 133.95(14) . . ?
C1 C2 B2 105.99(12) . . ?
C2 C3 C4 119.43(15) . . ?
C5 C4 C3 120.51(16) . . ?
C4 C5 C6 120.66(16) . . ?
C1 C6 C5 119.31(16) . . ?
C12 C7 C8 118.21(13) . . ?
C12 C7 B1 120.89(13) . . ?
C8 C7 B1 120.90(13) . . ?
C9 C8 C7 120.08(14) . . ?
C9 C8 C13 119.75(15) . . ?
C7 C8 C13 120.04(14) . . ?
C10 C9 C8 121.90(15) . . ?
C9 C10 C11 117.89(14) . . ?
C9 C10 C14 120.64(16) . . ?
C11 C10 C14 121.46(16) . . ?
C10 C11 C12 121.88(15) . . ?
C11 C12 C7 119.99(14) . . ?
C11 C12 C15 120.02(14) . . ?
C7 C12 C15 119.98(14) . . ?
C21 C16 C17 118.05(13) . . ?
C21 C16 B2 121.66(13) . . ?
C17 C16 B2 120.18(13) . . ?
C18 C17 C16 120.26(15) . . ?
C18 C17 C22 119.34(15) . . ?
C16 C17 C22 120.34(14) . . ?
C17 C18 C19 121.42(15) . . ?
C20 C19 C18 118.33(15) . . ?
C20 C19 C23 121.02(17) . . ?
C18 C19 C23 120.65(17) . . ?
C19 C20 C21 121.75(15) . . ?
C20 C21 C16 120.17(14) . . ?
C20 C21 C24 119.30(15) . . ?
C16 C21 C24 120.52(14) . . ?
N1 B1 C7 121.70(13) . . ?
N1 B1 C1 111.10(13) . . ?
C7 B1 C1 127.16(13) . . ?
N1 B2 C16 120.61(13) . . ?
N1 B2 C2 110.99(13) . . ?
C16 B2 C2 128.39(13) . . ?
N1 Li1 N1 108.1(2) 2_656 . ?
N1 Li1 Li2 54.04(10) 2_656 . ?
N1 Li1 Li2 54.04(10) . . ?
N1 Li2 N1 107.79(19) . 2_656 ?
N1 Li2 Li1 53.90(10) . . ?
N1 Li2 Li1 53.89(10) 2_656 . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
