# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1439242'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H25 B2 Fe N9'
_chemical_formula_sum            'C29 H25 B2 Fe N9'
_chemical_formula_weight         577.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.0554(2)
_cell_length_b                   8.42260(10)
_cell_length_c                   26.8488(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.0480(10)
_cell_angle_gamma                90
_cell_volume                     2723.08(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      71.98

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.739
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            17556
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.670
_diffrn_reflns_theta_max         66.996
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             4721
_reflns_number_gt                4290
_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  'LinXTL v.  5.3.0'

_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)+(0.0487P)²+0.3737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4721
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
B1 B 0.68877(16) 0.5638(2) 0.67862(8) 0.0338(4) Uani 1 1 d . . . . .
B2 B 0.95087(16) 0.5714(2) 0.59894(8) 0.0339(4) Uani 1 1 d . . . . .
C5 C 0.81573(14) 0.5933(2) 0.69286(7) 0.0324(3) Uani 1 1 d . . . . .
C4 C 0.90674(15) 0.6047(2) 0.74929(7) 0.0379(4) Uani 1 1 d . . . . .
H4 H 0.8956 0.6088 0.7813 0.045 Uiso 1 1 calc R U . . .
C3 C 1.01329(15) 0.6100(3) 0.75885(8) 0.0426(4) Uani 1 1 d . . . . .
H3 H 1.0755 0.6159 0.7973 0.051 Uiso 1 1 calc R U . . .
C2 C 1.02847(14) 0.6065(2) 0.71190(8) 0.0386(4) Uani 1 1 d . . . . .
H2 H 1.1013 0.6117 0.7181 0.046 Uiso 1 1 calc R U . . .
C1 C 0.93718(14) 0.5952(2) 0.65546(7) 0.0325(3) Uani 1 1 d . . . . .
C6 C 0.67055(15) 0.2599(2) 0.70022(8) 0.0407(4) Uani 1 1 d . . . . .
H6 H 0.6731 0.2729 0.7361 0.049 Uiso 1 1 calc R U . . .
C7 C 0.66582(17) 0.1172(2) 0.67437(9) 0.0454(4) Uani 1 1 d . . . . .
H7 H 0.6634 0.0139 0.6879 0.054 Uiso 1 1 calc R U . . .
C8 C 0.66540(16) 0.1568(2) 0.62418(8) 0.0415(4) Uani 1 1 d . . . . .
H8 H 0.6624 0.0822 0.5969 0.050 Uiso 1 1 calc R U . . .
C9 C 0.52066(15) 0.7543(2) 0.61293(8) 0.0443(4) Uani 1 1 d . . . . .
H9 H 0.5084 0.7918 0.6425 0.053 Uiso 1 1 calc R U . . .
C10 C 0.46153(16) 0.7995(3) 0.55556(9) 0.0500(5) Uani 1 1 d . . . . .
H10 H 0.4019 0.8731 0.5378 0.060 Uiso 1 1 calc R U . . .
C11 C 0.50832(15) 0.7137(2) 0.52933(8) 0.0416(4) Uani 1 1 d . . . . .
H11 H 0.4850 0.7193 0.4893 0.050 Uiso 1 1 calc R U . . .
C12 C 0.66185(14) 0.6185(2) 0.72776(7) 0.0364(4) Uani 1 1 d . . . . .
C13 C 0.71573(15) 0.7435(2) 0.76606(8) 0.0421(4) Uani 1 1 d . . . . .
H13 H 0.7745 0.7969 0.7653 0.050 Uiso 1 1 calc R U . . .
C14 C 0.68491(17) 0.7922(3) 0.80574(9) 0.0531(5) Uani 1 1 d . . . . .
H14 H 0.7229 0.8777 0.8315 0.064 Uiso 1 1 calc R U . . .
C15 C 0.59949(18) 0.7161(3) 0.80742(9) 0.0560(6) Uani 1 1 d . . . . .
H15 H 0.5810 0.7457 0.8356 0.067 Uiso 1 1 calc R U . . .
C16 C 0.54193(18) 0.5984(3) 0.76859(10) 0.0544(5) Uani 1 1 d . . . . .
H16 H 0.4813 0.5485 0.7686 0.065 Uiso 1 1 calc R U . . .
C17 C 0.57181(17) 0.5514(3) 0.72913(9) 0.0474(5) Uani 1 1 d . . . . .
H17 H 0.5297 0.4706 0.7019 0.057 Uiso 1 1 calc R U . . .
C18 C 0.84476(16) 0.1633(2) 0.56699(8) 0.0436(4) Uani 1 1 d . . . . .
H18 H 0.7876 0.0871 0.5564 0.052 Uiso 1 1 calc R U . . .
C19 C 0.95243(17) 0.1276(2) 0.58137(9) 0.0481(5) Uani 1 1 d . . . . .
H19 H 0.9828 0.0259 0.5826 0.058 Uiso 1 1 calc R U . . .
C20 C 1.00524(16) 0.2715(2) 0.59341(8) 0.0427(4) Uani 1 1 d . . . . .
H20 H 1.0810 0.2871 0.6053 0.051 Uiso 1 1 calc R U . . .
C21 C 0.68883(16) 0.7115(2) 0.47165(8) 0.0442(4) Uani 1 1 d . . . . .
H21 H 0.6103 0.7116 0.4472 0.053 Uiso 1 1 calc R U . . .
C22 C 0.76096(18) 0.8012(2) 0.46201(9) 0.0458(4) Uani 1 1 d . . . . .
H22 H 0.7425 0.8731 0.4310 0.055 Uiso 1 1 calc R U . . .
C23 C 0.86531(17) 0.7624(2) 0.50752(8) 0.0398(4) Uani 1 1 d . . . . .
H23 H 0.9333 0.8033 0.5133 0.048 Uiso 1 1 calc R U . . .
C24 C 1.06573(14) 0.6366(2) 0.60639(7) 0.0348(4) Uani 1 1 d . . . . .
C25 C 1.11623(15) 0.7732(2) 0.63922(8) 0.0378(4) Uani 1 1 d . . . . .
H25 H 1.0881 0.8176 0.6616 0.045 Uiso 1 1 calc R U . . .
C26 C 1.20602(16) 0.8462(2) 0.64033(9) 0.0448(4) Uani 1 1 d . . . . .
H26 H 1.2375 0.9396 0.6628 0.054 Uiso 1 1 calc R U . . .
C27 C 1.24940(16) 0.7831(3) 0.60875(9) 0.0475(5) Uani 1 1 d . . . . .
H27 H 1.3117 0.8314 0.6100 0.057 Uiso 1 1 calc R U . . .
C28 C 1.20146(17) 0.6491(3) 0.57529(9) 0.0472(5) Uani 1 1 d . . . . .
H28 H 1.2306 0.6052 0.5533 0.057 Uiso 1 1 calc R U . . .
C29 C 1.11064(16) 0.5783(2) 0.57378(8) 0.0418(4) Uani 1 1 d . . . . .
H29 H 1.0778 0.4876 0.5499 0.050 Uiso 1 1 calc R U . . .
Fe1 Fe 0.71304(2) 0.47311(3) 0.57107(2) 0.03213(9) Uani 1 1 d . . . . .
N1 N 0.83389(11) 0.58495(17) 0.64773(6) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.66981(13) 0.31432(18) 0.61945(6) 0.0375(3) Uani 1 1 d . . . . .
N3 N 0.67093(12) 0.37856(18) 0.66677(6) 0.0350(3) Uani 1 1 d . . . . .
N4 N 0.59065(12) 0.62230(18) 0.56839(6) 0.0363(3) Uani 1 1 d . . . . .
N5 N 0.59880(12) 0.64830(18) 0.62050(6) 0.0344(3) Uani 1 1 d . . . . .
N6 N 0.83271(12) 0.32006(18) 0.57009(6) 0.0370(3) Uani 1 1 d . . . . .
N7 N 0.93311(12) 0.38714(18) 0.58579(6) 0.0350(3) Uani 1 1 d . . . . .
N8 N 0.74530(12) 0.62523(19) 0.52004(6) 0.0376(3) Uani 1 1 d . . . . .
N9 N 0.85532(12) 0.65708(17) 0.54246(6) 0.0340(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
B1 N5 1.583(2) . ?
B1 N3 1.586(2) . ?
B1 C12 1.616(2) . ?
B1 C5 1.640(2) . ?
B2 N7 1.583(2) . ?
B2 N9 1.589(2) . ?
B2 C24 1.617(3) . ?
B2 C1 1.637(2) . ?
C5 N1 1.363(2) . ?
C5 C4 1.393(2) . ?
C4 C3 1.383(3) . ?
C4 H4 0.9500 . ?
C3 C2 1.383(3) . ?
C3 H3 0.9500 . ?
C2 C1 1.395(2) . ?
C2 H2 0.9500 . ?
C1 N1 1.359(2) . ?
C6 N3 1.345(2) . ?
C6 C7 1.373(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 N2 1.337(2) . ?
C8 H8 0.9500 . ?
C9 N5 1.347(2) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 N4 1.334(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N6 1.339(2) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(3) . ?
C19 H19 0.9500 . ?
C20 N7 1.343(2) . ?
C20 H20 0.9500 . ?
C21 N8 1.335(2) . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 N9 1.350(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(3) . ?
C24 C29 1.406(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Fe1 N8 2.0893(15) . ?
Fe1 N1 2.0982(14) . ?
Fe1 N4 2.1014(15) . ?
Fe1 N6 2.1300(15) . ?
Fe1 N2 2.1585(15) . ?
N2 N3 1.373(2) . ?
N4 N5 1.361(2) . ?
N6 N7 1.369(2) . ?
N8 N9 1.366(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
N5 B1 N3 106.33(13) . . ?
N5 B1 C12 105.80(14) . . ?
N3 B1 C12 111.41(15) . . ?
N5 B1 C5 112.45(14) . . ?
N3 B1 C5 103.66(14) . . ?
C12 B1 C5 116.84(14) . . ?
N7 B2 N9 105.91(13) . . ?
N7 B2 C24 113.16(14) . . ?
N9 B2 C24 105.21(14) . . ?
N7 B2 C1 104.28(14) . . ?
N9 B2 C1 112.55(14) . . ?
C24 B2 C1 115.51(14) . . ?
N1 C5 C4 118.84(15) . . ?
N1 C5 B1 117.73(14) . . ?
C4 C5 B1 122.85(15) . . ?
C3 C4 C5 120.19(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C3 C4 119.42(16) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C2 C1 120.25(16) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
N1 C1 C2 118.81(15) . . ?
N1 C1 B2 118.52(14) . . ?
C2 C1 B2 122.21(15) . . ?
N3 C6 C7 109.18(17) . . ?
N3 C6 H6 125.4 . . ?
C7 C6 H6 125.4 . . ?
C6 C7 C8 104.82(17) . . ?
C6 C7 H7 127.6 . . ?
C8 C7 H7 127.6 . . ?
N2 C8 C7 110.75(17) . . ?
N2 C8 H8 124.6 . . ?
C7 C8 H8 124.6 . . ?
N5 C9 C10 109.14(17) . . ?
N5 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 104.68(17) . . ?
C9 C10 H10 127.7 . . ?
C11 C10 H10 127.7 . . ?
N4 C11 C10 110.32(17) . . ?
N4 C11 H11 124.8 . . ?
C10 C11 H11 124.8 . . ?
C13 C12 C17 116.07(18) . . ?
C13 C12 B1 123.49(17) . . ?
C17 C12 B1 120.04(17) . . ?
C12 C13 C14 121.26(19) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.72(19) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 122.6(2) . . ?
C16 C17 H17 118.7 . . ?
C12 C17 H17 118.7 . . ?
N6 C18 C19 110.51(18) . . ?
N6 C18 H18 124.7 . . ?
C19 C18 H18 124.7 . . ?
C20 C19 C18 104.76(17) . . ?
C20 C19 H19 127.6 . . ?
C18 C19 H19 127.6 . . ?
N7 C20 C19 109.32(17) . . ?
N7 C20 H20 125.3 . . ?
C19 C20 H20 125.3 . . ?
N8 C21 C22 110.61(17) . . ?
N8 C21 H21 124.7 . . ?
C22 C21 H21 124.7 . . ?
C23 C22 C21 104.49(17) . . ?
C23 C22 H22 127.8 . . ?
C21 C22 H22 127.8 . . ?
N9 C23 C22 109.10(17) . . ?
N9 C23 H23 125.4 . . ?
C22 C23 H23 125.4 . . ?
C25 C24 C29 115.75(17) . . ?
C25 C24 B2 120.46(15) . . ?
C29 C24 B2 123.00(16) . . ?
C26 C25 C24 122.50(17) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C25 119.98(19) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.47(18) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.09(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 122.18(18) . . ?
C28 C29 H29 118.9 . . ?
C24 C29 H29 118.9 . . ?
N8 Fe1 N1 91.62(6) . . ?
N8 Fe1 N4 93.53(6) . . ?
N1 Fe1 N4 89.96(6) . . ?
N8 Fe1 N6 85.60(6) . . ?
N1 Fe1 N6 92.23(6) . . ?
N4 Fe1 N6 177.66(6) . . ?
N8 Fe1 N2 176.60(6) . . ?
N1 Fe1 N2 91.41(6) . . ?
N4 Fe1 N2 84.93(6) . . ?
N6 Fe1 N2 95.83(6) . . ?
C1 N1 C5 122.41(14) . . ?
C1 N1 Fe1 116.04(11) . . ?
C5 N1 Fe1 117.85(11) . . ?
C8 N2 N3 106.38(15) . . ?
C8 N2 Fe1 135.49(13) . . ?
N3 N2 Fe1 116.11(11) . . ?
C6 N3 N2 108.84(15) . . ?
C6 N3 B1 130.62(15) . . ?
N2 N3 B1 119.89(14) . . ?
C11 N4 N5 107.11(15) . . ?
C11 N4 Fe1 137.29(13) . . ?
N5 N4 Fe1 115.31(11) . . ?
C9 N5 N4 108.76(14) . . ?
C9 N5 B1 128.43(15) . . ?
N4 N5 B1 122.81(14) . . ?
C18 N6 N7 106.42(15) . . ?
C18 N6 Fe1 136.33(13) . . ?
N7 N6 Fe1 116.20(11) . . ?
C20 N7 N6 108.95(15) . . ?
C20 N7 B2 131.08(15) . . ?
N6 N7 B2 119.49(14) . . ?
C21 N8 N9 106.96(15) . . ?
C21 N8 Fe1 138.65(13) . . ?
N9 N8 Fe1 114.25(11) . . ?
C23 N9 N8 108.83(15) . . ?
C23 N9 B2 128.48(15) . . ?
N8 N9 B2 122.62(14) . . ?

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
N5 B1 C5 N1 -41.8(2) . . . . ?
N3 B1 C5 N1 72.67(18) . . . . ?
C12 B1 C5 N1 -164.38(15) . . . . ?
N5 B1 C5 C4 147.17(17) . . . . ?
N3 B1 C5 C4 -98.41(19) . . . . ?
C12 B1 C5 C4 24.5(3) . . . . ?
N1 C5 C4 C3 1.0(3) . . . . ?
B1 C5 C4 C3 172.01(18) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C4 C3 C2 C1 -1.0(3) . . . . ?
C3 C2 C1 N1 -1.2(3) . . . . ?
C3 C2 C1 B2 -173.26(17) . . . . ?
N7 B2 C1 N1 -73.10(18) . . . . ?
N9 B2 C1 N1 41.2(2) . . . . ?
C24 B2 C1 N1 162.07(15) . . . . ?
N7 B2 C1 C2 98.99(19) . . . . ?
N9 B2 C1 C2 -146.68(17) . . . . ?
C24 B2 C1 C2 -25.8(2) . . . . ?
N3 C6 C7 C8 1.0(2) . . . . ?
C6 C7 C8 N2 0.1(2) . . . . ?
N5 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 N4 0.0(2) . . . . ?
N5 B1 C12 C13 -96.56(19) . . . . ?
N3 B1 C12 C13 148.31(17) . . . . ?
C5 B1 C12 C13 29.5(3) . . . . ?
N5 B1 C12 C17 75.9(2) . . . . ?
N3 B1 C12 C17 -39.2(2) . . . . ?
C5 B1 C12 C17 -158.04(17) . . . . ?
C17 C12 C13 C14 3.5(3) . . . . ?
B1 C12 C13 C14 176.30(17) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -3.0(3) . . . . ?
C14 C15 C16 C17 2.4(3) . . . . ?
C15 C16 C17 C12 1.2(3) . . . . ?
C13 C12 C17 C16 -4.2(3) . . . . ?
B1 C12 C17 C16 -177.20(19) . . . . ?
N6 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 N7 -1.0(2) . . . . ?
N8 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 N9 -0.7(2) . . . . ?
N7 B2 C24 C25 -154.88(16) . . . . ?
N9 B2 C24 C25 89.96(19) . . . . ?
C1 B2 C24 C25 -34.8(2) . . . . ?
N7 B2 C24 C29 35.7(2) . . . . ?
N9 B2 C24 C29 -79.4(2) . . . . ?
C1 B2 C24 C29 155.84(17) . . . . ?
C29 C24 C25 C26 -0.8(3) . . . . ?
B2 C24 C25 C26 -170.87(17) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C24 -1.3(3) . . . . ?
C25 C24 C29 C28 1.8(3) . . . . ?
B2 C24 C29 C28 171.59(18) . . . . ?
C2 C1 N1 C5 3.4(3) . . . . ?
B2 C1 N1 C5 175.78(15) . . . . ?
C2 C1 N1 Fe1 -154.42(14) . . . . ?
B2 C1 N1 Fe1 17.95(19) . . . . ?
C4 C5 N1 C1 -3.3(3) . . . . ?
B1 C5 N1 C1 -174.78(15) . . . . ?
C4 C5 N1 Fe1 154.12(14) . . . . ?
B1 C5 N1 Fe1 -17.33(19) . . . . ?
C7 C8 N2 N3 -1.2(2) . . . . ?
C7 C8 N2 Fe1 161.22(14) . . . . ?
C7 C6 N3 N2 -1.8(2) . . . . ?
C7 C6 N3 B1 -172.34(17) . . . . ?
C8 N2 N3 C6 1.81(19) . . . . ?
Fe1 N2 N3 C6 -164.53(12) . . . . ?
C8 N2 N3 B1 173.54(15) . . . . ?
Fe1 N2 N3 B1 7.20(18) . . . . ?
N5 B1 N3 C6 -137.02(18) . . . . ?
C12 B1 N3 C6 -22.2(2) . . . . ?
C5 B1 N3 C6 104.25(19) . . . . ?
N5 B1 N3 N2 53.31(19) . . . . ?
C12 B1 N3 N2 168.12(14) . . . . ?
C5 B1 N3 N2 -65.42(18) . . . . ?
C10 C11 N4 N5 -0.4(2) . . . . ?
C10 C11 N4 Fe1 -173.60(15) . . . . ?
C10 C9 N5 N4 -0.6(2) . . . . ?
C10 C9 N5 B1 178.82(18) . . . . ?
C11 N4 N5 C9 0.6(2) . . . . ?
Fe1 N4 N5 C9 175.55(12) . . . . ?
C11 N4 N5 B1 -178.88(16) . . . . ?
Fe1 N4 N5 B1 -3.9(2) . . . . ?
N3 B1 N5 C9 123.47(19) . . . . ?
C12 B1 N5 C9 4.9(2) . . . . ?
C5 B1 N5 C9 -123.74(19) . . . . ?
N3 B1 N5 N4 -57.1(2) . . . . ?
C12 B1 N5 N4 -175.71(15) . . . . ?
C5 B1 N5 N4 55.6(2) . . . . ?
C19 C18 N6 N7 0.9(2) . . . . ?
C19 C18 N6 Fe1 -166.38(15) . . . . ?
C19 C20 N7 N6 1.5(2) . . . . ?
C19 C20 N7 B2 173.45(18) . . . . ?
C18 N6 N7 C20 -1.50(19) . . . . ?
Fe1 N6 N7 C20 168.75(12) . . . . ?
C18 N6 N7 B2 -174.49(16) . . . . ?
Fe1 N6 N7 B2 -4.25(18) . . . . ?
N9 B2 N7 C20 133.04(18) . . . . ?
C24 B2 N7 C20 18.3(3) . . . . ?
C1 B2 N7 C20 -108.0(2) . . . . ?
N9 B2 N7 N6 -55.76(19) . . . . ?
C24 B2 N7 N6 -170.50(14) . . . . ?
C1 B2 N7 N6 63.18(18) . . . . ?
C22 C21 N8 N9 -0.3(2) . . . . ?
C22 C21 N8 Fe1 175.09(15) . . . . ?
C22 C23 N9 N8 0.5(2) . . . . ?
C22 C23 N9 B2 177.35(16) . . . . ?
C21 N8 N9 C23 -0.1(2) . . . . ?
Fe1 N8 N9 C23 -176.79(11) . . . . ?
C21 N8 N9 B2 -177.19(15) . . . . ?
Fe1 N8 N9 B2 6.14(19) . . . . ?
N7 B2 N9 C23 -120.30(18) . . . . ?
C24 B2 N9 C23 -0.2(2) . . . . ?
C1 B2 N9 C23 126.37(18) . . . . ?
N7 B2 N9 N8 56.16(19) . . . . ?
C24 B2 N9 N8 176.24(14) . . . . ?
C1 B2 N9 N8 -57.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 N2 0.95 2.60 3.459(2) 149.8 3_666
C11 H11 N2 0.95 2.60 3.459(2) 149.8 3_666

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_1THF
_database_code_depnum_ccdc_archive 'CCDC 1439243'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 B2 Fe N9 O, C4 H8 O '
_chemical_formula_sum            'C37 H41 B2 Fe N9 O2'
_chemical_formula_weight         721.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6690(4)
_cell_length_b                   12.5893(6)
_cell_length_c                   17.1783(7)
_cell_angle_alpha                88.370(2)
_cell_angle_beta                 78.459(2)
_cell_angle_gamma                73.105(3)
_cell_volume                     1756.71(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8174
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      72.37

_exptl_crystal_description       plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    3.825
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            22896
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.626
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             6054
_reflns_number_gt                5482
_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    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon Ortep'
_computing_publication_material  'LinXTL v.  5.3.0'

_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)+(0.0617P)²+0.0235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         6054
_refine_ls_number_parameters     460
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.053
_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
B1 B 0.5468(2) 0.53884(18) 0.69270(12) 0.0250(4) Uani 1 1 d . U . . .
B2 B 0.3365(2) 0.94598(18) 0.79236(12) 0.0253(4) Uani 1 1 d . U . . .
C1 C 0.4630(2) 0.82245(15) 0.79833(11) 0.0239(4) Uani 1 1 d . U . . .
C2 C 0.5536(2) 0.79641(17) 0.85872(11) 0.0289(4) Uani 1 1 d . U . . .
H2 H 0.5490 0.8515 0.8948 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6500(2) 0.68867(17) 0.86482(12) 0.0311(4) Uani 1 1 d . U . . .
H3 H 0.7108 0.6710 0.9047 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6548(2) 0.60781(17) 0.81112(11) 0.0285(4) Uani 1 1 d . U . . .
H4 H 0.7203 0.5355 0.8145 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5619(2) 0.63374(15) 0.75169(11) 0.0238(4) Uani 1 1 d . U . . .
C6 C 0.1006(2) 0.58624(18) 0.75218(13) 0.0337(4) Uani 1 1 d . U . . .
H6 H -0.0073 0.6290 0.7537 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1449(3) 0.48649(19) 0.78927(13) 0.0369(5) Uani 1 1 d . U . . .
H7 H 0.0759 0.4498 0.8197 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3142(3) 0.45350(17) 0.77109(12) 0.0324(4) Uani 1 1 d . U . . .
H8 H 0.3818 0.3893 0.7883 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6666(2) 0.53161(17) 0.53848(12) 0.0319(4) Uani 1 1 d . U . . .
H9 H 0.7517 0.4660 0.5366 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6322(3) 0.59490(19) 0.47443(12) 0.0359(5) Uani 1 1 d . U . . .
H10 H 0.6874 0.5820 0.4217 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4964(2) 0.68254(17) 0.50613(12) 0.0312(4) Uani 1 1 d . U . . .
H11 H 0.4434 0.7397 0.4766 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6833(2) 0.41814(16) 0.68861(11) 0.0289(4) Uani 1 1 d . U . . .
C13 C 0.8487(2) 0.40894(18) 0.68882(13) 0.0358(5) Uani 1 1 d . U . . .
H13 H 0.8783 0.4733 0.6939 0.043 Uiso 1 1 calc R U . . .
C14 C 0.9695(3) 0.3072(2) 0.68174(16) 0.0453(5) Uani 1 1 d . U . . .
H14 H 1.0775 0.3048 0.6823 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9305(3) 0.2097(2) 0.67381(17) 0.0488(6) Uani 1 1 d . U . . .
H15 H 1.0102 0.1413 0.6711 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7698(3) 0.21614(19) 0.66998(16) 0.0458(5) Uani 1 1 d . U . . .
H16 H 0.7418 0.1516 0.6632 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6507(2) 0.31808(18) 0.67618(13) 0.0353(4) Uani 1 1 d . U . . .
H17 H 0.5446 0.3201 0.6719 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0543(2) 0.96005(18) 0.89405(12) 0.0319(4) Uani 1 1 d . U . . .
H18 H 0.0677 1.0022 0.9344 0.038 Uiso 1 1 calc R U . . .
C19 C -0.0759(2) 0.91728(19) 0.89675(13) 0.0368(5) Uani 1 1 d . U . . .
H19 H -0.1672 0.9251 0.9376 0.044 Uiso 1 1 calc R U . . .
C20 C -0.0395(2) 0.85974(18) 0.82445(13) 0.0338(4) Uani 1 1 d . U . . .
H20 H -0.1056 0.8215 0.8086 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3699(2) 1.07917(16) 0.67228(12) 0.0315(4) Uani 1 1 d . U . . .
H21 H 0.3894 1.1350 0.6997 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3626(3) 1.07951(18) 0.59322(13) 0.0354(4) Uani 1 1 d . U . . .
H22 H 0.3764 1.1337 0.5568 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3299(2) 0.98054(18) 0.57983(12) 0.0329(4) Uani 1 1 d . U . . .
H23 H 0.3168 0.9575 0.5312 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3632(2) 1.04674(16) 0.84017(11) 0.0286(4) Uani 1 1 d . U . . .
C25 C 0.5213(3) 1.05018(18) 0.84397(14) 0.0358(4) Uani 1 1 d . U . . .
H25 H 0.6109 0.9905 0.8226 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5493(3) 1.13958(19) 0.87844(15) 0.0437(5) Uani 1 1 d . U . . .
H26 H 0.6562 1.1390 0.8800 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4182(3) 1.22924(19) 0.91037(15) 0.0432(5) Uani 1 1 d . U . . .
H27 H 0.4359 1.2881 0.9353 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2608(3) 1.23103(19) 0.90512(14) 0.0414(5) Uani 1 1 d . U . . .
H28 H 0.1721 1.2919 0.9254 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2351(2) 1.14156(17) 0.86939(13) 0.0343(4) Uani 1 1 d . U . . .
H29 H 0.1287 1.1450 0.8648 0.041 Uiso 1 1 calc R U . . .
C30 C 0.0355(3) 0.7227(2) 0.56611(15) 0.0462(6) Uani 1 1 d . U . . .
H30A H 0.0854 0.6481 0.5821 0.055 Uiso 1 1 calc R U . . .
H30B H 0.0759 0.7279 0.5097 0.055 Uiso 1 1 calc R U . . .
C31 C -0.1482(4) 0.7499(3) 0.5844(3) 0.0841(11) Uani 1 1 d . U . . .
H31A H -0.1893 0.7459 0.5364 0.101 Uiso 1 1 calc R U . . .
H31B H -0.1833 0.6986 0.6221 0.101 Uiso 1 1 calc R U . . .
C32 C -0.2098(3) 0.8652(3) 0.6191(2) 0.0669(8) Uani 1 1 d . U . . .
H32A H -0.2677 0.8660 0.6737 0.080 Uiso 1 1 calc R U . . .
H32B H -0.2842 0.9129 0.5887 0.080 Uiso 1 1 calc R U . . .
C33 C -0.0612(3) 0.9033(2) 0.61537(17) 0.0475(6) Uani 1 1 d . U . . .
H33A H -0.0445 0.9472 0.5689 0.057 Uiso 1 1 calc R U . . .
H33B H -0.0719 0.9476 0.6625 0.057 Uiso 1 1 calc R U . . .
C34 C 0.1955(6) 0.5504(3) -0.0194(2) 0.0803(10) Uani 1 1 d . U . . .
H34A H 0.1078 0.5316 -0.0380 0.096 Uiso 1 1 calc R U . . .
H34B H 0.2947 0.4885 -0.0328 0.096 Uiso 1 1 calc R U . . .
C35 C 0.2225(5) 0.6495(3) -0.05742(17) 0.0691(8) Uani 1 1 d . U . . .
H35A H 0.1358 0.6841 -0.0860 0.083 Uiso 1 1 calc R U . . .
H35B H 0.3274 0.6316 -0.0945 0.083 Uiso 1 1 calc R U . . .
C36 C 0.2211(4) 0.7253(2) 0.00885(15) 0.0515(6) Uani 1 1 d . U . . .
H36A H 0.3182 0.7511 -0.0018 0.062 Uiso 1 1 calc R U . . .
H36B H 0.1239 0.7891 0.0162 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2200(4) 0.6542(2) 0.08042(16) 0.0531(6) Uani 1 1 d . U . . .
H37A H 0.3309 0.6222 0.0893 0.064 Uiso 1 1 calc R U . . .
H37B H 0.1534 0.6979 0.1274 0.064 Uiso 1 1 calc R U . . .
Fe1 Fe 0.27323(3) 0.77013(2) 0.67839(2) 0.02287(9) Uani 1 1 d . U . . .
N1 N 0.46640(17) 0.74000(13) 0.74782(9) 0.0229(3) Uani 1 1 d . U . . .
N2 N 0.23342(19) 0.61328(14) 0.71378(10) 0.0282(3) Uani 1 1 d . U . . .
N3 N 0.36639(19) 0.52902(13) 0.72443(9) 0.0258(3) Uani 1 1 d . U . . .
N4 N 0.45166(19) 0.67424(13) 0.58428(9) 0.0274(3) Uani 1 1 d . U . . .
N5 N 0.55812(18) 0.57915(13) 0.60462(9) 0.0252(3) Uani 1 1 d . U . . .
N6 N 0.10272(19) 0.86648(14) 0.78060(10) 0.0289(3) Uani 1 1 d . U . . .
N7 N 0.15911(18) 0.93121(13) 0.82379(9) 0.0257(3) Uani 1 1 d . U . . .
N8 N 0.31982(19) 0.92330(14) 0.64590(9) 0.0281(3) Uani 1 1 d . U . . .
N9 N 0.34419(18) 0.98482(13) 0.70387(9) 0.0254(3) Uani 1 1 d . U . . .
O1 O 0.07252(18) 0.80337(13) 0.61082(10) 0.0403(4) Uani 1 1 d . U . . .
O2 O 0.1523(2) 0.56970(17) 0.06398(11) 0.0576(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N5 1.576(3) . ?
B1 N3 1.589(2) . ?
B1 C12 1.625(3) . ?
B1 C5 1.638(3) . ?
B2 N9 1.578(3) . ?
B2 N7 1.587(2) . ?
B2 C24 1.626(3) . ?
B2 C1 1.636(3) . ?
C1 N1 1.362(2) . ?
C1 C2 1.399(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.361(2) . ?
C6 N2 1.337(2) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.346(3) . ?
C8 H8 0.9300 . ?
C9 N5 1.348(2) . ?
C9 C10 1.370(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9300 . ?
C11 N4 1.331(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.400(3) . ?
C12 C13 1.406(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N7 1.345(2) . ?
C18 C19 1.377(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9300 . ?
C20 N6 1.334(2) . ?
C20 H20 0.9300 . ?
C21 N9 1.350(2) . ?
C21 C22 1.372(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9300 . ?
C23 N8 1.329(3) . ?
C23 H23 0.9300 . ?
C24 C29 1.397(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O1 1.434(3) . ?
C30 C31 1.497(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.489(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.490(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O1 1.433(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O2 1.415(4) . ?
C34 C35 1.450(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.502(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.500(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O2 1.415(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
Fe1 N4 2.1187(16) . ?
Fe1 N8 2.1199(17) . ?
Fe1 N2 2.1521(16) . ?
Fe1 N1 2.1851(15) . ?
Fe1 N6 2.1862(16) . ?
Fe1 O1 2.2153(15) . ?
N2 N3 1.360(2) . ?
N4 N5 1.367(2) . ?
N6 N7 1.366(2) . ?
N8 N9 1.364(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
N5 B1 N3 108.10(15) . . ?
N5 B1 C12 106.16(15) . . ?
N3 B1 C12 110.97(15) . . ?
N5 B1 C5 110.82(15) . . ?
N3 B1 C5 104.13(14) . . ?
C12 B1 C5 116.48(16) . . ?
N9 B2 N7 107.34(14) . . ?
N9 B2 C24 104.86(15) . . ?
N7 B2 C24 111.38(15) . . ?
N9 B2 C1 112.33(15) . . ?
N7 B2 C1 104.37(15) . . ?
C24 B2 C1 116.37(16) . . ?
N1 C1 C2 119.20(17) . . ?
N1 C1 B2 118.36(16) . . ?
C2 C1 B2 122.07(16) . . ?
C3 C2 C1 120.03(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.29(18) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.52(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.91(17) . . ?
N1 C5 B1 118.17(16) . . ?
C4 C5 B1 122.55(17) . . ?
N2 C6 C7 111.05(18) . . ?
N2 C6 H6 124.5 . . ?
C7 C6 H6 124.5 . . ?
C8 C7 C6 104.35(17) . . ?
C8 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
N3 C8 C7 109.15(19) . . ?
N3 C8 H8 125.4 . . ?
C7 C8 H8 125.4 . . ?
N5 C9 C10 109.48(19) . . ?
N5 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
C9 C10 C11 104.24(18) . . ?
C9 C10 H10 127.9 . . ?
C11 C10 H10 127.9 . . ?
N4 C11 C10 111.14(19) . . ?
N4 C11 H11 124.4 . . ?
C10 C11 H11 124.4 . . ?
C17 C12 C13 115.17(19) . . ?
C17 C12 B1 123.39(17) . . ?
C13 C12 B1 121.09(18) . . ?
C14 C13 C12 122.4(2) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 122.7(2) . . ?
C16 C17 H17 118.6 . . ?
C12 C17 H17 118.6 . . ?
N7 C18 C19 109.22(18) . . ?
N7 C18 H18 125.4 . . ?
C19 C18 H18 125.4 . . ?
C18 C19 C20 104.11(17) . . ?
C18 C19 H19 127.9 . . ?
C20 C19 H19 127.9 . . ?
N6 C20 C19 111.20(18) . . ?
N6 C20 H20 124.4 . . ?
C19 C20 H20 124.4 . . ?
N9 C21 C22 109.12(18) . . ?
N9 C21 H21 125.4 . . ?
C22 C21 H21 125.4 . . ?
C21 C22 C23 104.43(18) . . ?
C21 C22 H22 127.8 . . ?
C23 C22 H22 127.8 . . ?
N8 C23 C22 110.83(19) . . ?
N8 C23 H23 124.6 . . ?
C22 C23 H23 124.6 . . ?
C29 C24 C25 115.80(19) . . ?
C29 C24 B2 122.70(17) . . ?
C25 C24 B2 120.86(18) . . ?
C26 C25 C24 122.4(2) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 122.5(2) . . ?
C28 C29 H29 118.8 . . ?
C24 C29 H29 118.8 . . ?
O1 C30 C31 105.3(2) . . ?
O1 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C32 C31 C30 105.8(2) . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C30 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 105.8(2) . . ?
C31 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
O1 C33 C32 105.0(2) . . ?
O1 C33 H33A 110.8 . . ?
C32 C33 H33A 110.8 . . ?
O1 C33 H33B 110.8 . . ?
C32 C33 H33B 110.8 . . ?
H33A C33 H33B 108.8 . . ?
O2 C34 C35 109.2(3) . . ?
O2 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
O2 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 C36 105.5(2) . . ?
C34 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
C37 C36 C35 104.0(2) . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
O2 C37 C36 106.2(2) . . ?
O2 C37 H37A 110.5 . . ?
C36 C37 H37A 110.5 . . ?
O2 C37 H37B 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
N4 Fe1 N8 95.73(6) . . ?
N4 Fe1 N2 84.08(6) . . ?
N8 Fe1 N2 177.84(6) . . ?
N4 Fe1 N1 87.95(6) . . ?
N8 Fe1 N1 88.10(6) . . ?
N2 Fe1 N1 89.75(6) . . ?
N4 Fe1 N6 175.91(6) . . ?
N8 Fe1 N6 84.31(6) . . ?
N2 Fe1 N6 95.73(6) . . ?
N1 Fe1 N6 87.97(6) . . ?
N4 Fe1 O1 93.63(6) . . ?
N8 Fe1 O1 91.75(6) . . ?
N2 Fe1 O1 90.40(6) . . ?
N1 Fe1 O1 178.42(6) . . ?
N6 Fe1 O1 90.46(6) . . ?
C5 N1 C1 121.98(16) . . ?
C5 N1 Fe1 118.18(12) . . ?
C1 N1 Fe1 118.29(12) . . ?
C6 N2 N3 106.48(16) . . ?
C6 N2 Fe1 132.31(14) . . ?
N3 N2 Fe1 117.50(11) . . ?
C8 N3 N2 108.92(15) . . ?
C8 N3 B1 130.61(17) . . ?
N2 N3 B1 119.97(15) . . ?
C11 N4 N5 106.52(16) . . ?
C11 N4 Fe1 136.80(14) . . ?
N5 N4 Fe1 116.63(11) . . ?
C9 N5 N4 108.62(16) . . ?
C9 N5 B1 128.82(16) . . ?
N4 N5 B1 122.56(14) . . ?
C20 N6 N7 106.27(16) . . ?
C20 N6 Fe1 133.56(14) . . ?
N7 N6 Fe1 118.17(11) . . ?
C18 N7 N6 109.16(15) . . ?
C18 N7 B2 130.91(17) . . ?
N6 N7 B2 119.28(15) . . ?
C23 N8 N9 106.83(16) . . ?
C23 N8 Fe1 135.73(14) . . ?
N9 N8 Fe1 117.43(12) . . ?
C21 N9 N8 108.78(16) . . ?
C21 N9 B2 129.01(17) . . ?
N8 N9 B2 122.19(15) . . ?
C33 O1 C30 106.90(17) . . ?
C33 O1 Fe1 126.25(14) . . ?
C30 O1 Fe1 125.96(14) . . ?
C37 O2 C34 106.3(2) . . ?

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
N9 B2 C1 N1 -46.8(2) . . . . ?
N7 B2 C1 N1 69.16(19) . . . . ?
C24 B2 C1 N1 -167.67(15) . . . . ?
N9 B2 C1 C2 140.26(17) . . . . ?
N7 B2 C1 C2 -103.77(19) . . . . ?
C24 B2 C1 C2 19.4(2) . . . . ?
N1 C1 C2 C3 2.4(3) . . . . ?
B2 C1 C2 C3 175.27(16) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 B1 -173.04(17) . . . . ?
N5 B1 C5 N1 48.8(2) . . . . ?
N3 B1 C5 N1 -67.24(19) . . . . ?
C12 B1 C5 N1 170.23(15) . . . . ?
N5 B1 C5 C4 -138.29(17) . . . . ?
N3 B1 C5 C4 105.71(18) . . . . ?
C12 B1 C5 C4 -16.8(2) . . . . ?
N2 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 N3 -1.1(2) . . . . ?
N5 C9 C10 C11 -0.3(2) . . . . ?
C9 C10 C11 N4 0.6(2) . . . . ?
N5 B1 C12 C17 -88.4(2) . . . . ?
N3 B1 C12 C17 28.8(3) . . . . ?
C5 B1 C12 C17 147.68(19) . . . . ?
N5 B1 C12 C13 84.5(2) . . . . ?
N3 B1 C12 C13 -158.26(18) . . . . ?
C5 B1 C12 C13 -39.4(3) . . . . ?
C17 C12 C13 C14 -3.5(3) . . . . ?
B1 C12 C13 C14 -177.0(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 2.5(4) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C15 C16 C17 C12 -1.8(4) . . . . ?
C13 C12 C17 C16 4.3(3) . . . . ?
B1 C12 C17 C16 177.6(2) . . . . ?
N7 C18 C19 C20 1.2(3) . . . . ?
C18 C19 C20 N6 0.1(3) . . . . ?
N9 C21 C22 C23 0.4(2) . . . . ?
C21 C22 C23 N8 -0.7(2) . . . . ?
N9 B2 C24 C29 83.1(2) . . . . ?
N7 B2 C24 C29 -32.7(3) . . . . ?
C1 B2 C24 C29 -152.19(18) . . . . ?
N9 B2 C24 C25 -87.4(2) . . . . ?
N7 B2 C24 C25 156.81(19) . . . . ?
C1 B2 C24 C25 37.4(3) . . . . ?
C29 C24 C25 C26 3.3(3) . . . . ?
B2 C24 C25 C26 174.4(2) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -2.4(4) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C28 C29 C24 2.0(4) . . . . ?
C25 C24 C29 C28 -4.3(3) . . . . ?
B2 C24 C29 C28 -175.2(2) . . . . ?
O1 C30 C31 C32 16.9(4) . . . . ?
C30 C31 C32 C33 3.3(4) . . . . ?
C31 C32 C33 O1 -22.3(3) . . . . ?
O2 C34 C35 C36 9.4(4) . . . . ?
C34 C35 C36 C37 8.9(4) . . . . ?
C35 C36 C37 O2 -24.1(3) . . . . ?
C4 C5 N1 C1 2.3(2) . . . . ?
B1 C5 N1 C1 175.50(15) . . . . ?
C4 C5 N1 Fe1 -163.23(13) . . . . ?
B1 C5 N1 Fe1 9.98(19) . . . . ?
C2 C1 N1 C5 -3.4(2) . . . . ?
B2 C1 N1 C5 -176.55(14) . . . . ?
C2 C1 N1 Fe1 162.10(13) . . . . ?
B2 C1 N1 Fe1 -11.04(19) . . . . ?
C7 C6 N2 N3 1.3(2) . . . . ?
C7 C6 N2 Fe1 -155.74(16) . . . . ?
C7 C8 N3 N2 2.0(2) . . . . ?
C7 C8 N3 B1 173.63(18) . . . . ?
C6 N2 N3 C8 -2.0(2) . . . . ?
Fe1 N2 N3 C8 159.02(13) . . . . ?
C6 N2 N3 B1 -174.68(17) . . . . ?
Fe1 N2 N3 B1 -13.7(2) . . . . ?
N5 B1 N3 C8 141.59(19) . . . . ?
C12 B1 N3 C8 25.6(3) . . . . ?
C5 B1 N3 C8 -100.5(2) . . . . ?
N5 B1 N3 N2 -47.5(2) . . . . ?
C12 B1 N3 N2 -163.54(16) . . . . ?
C5 B1 N3 N2 70.4(2) . . . . ?
C10 C11 N4 N5 -0.7(2) . . . . ?
C10 C11 N4 Fe1 176.45(15) . . . . ?
C10 C9 N5 N4 0.0(2) . . . . ?
C10 C9 N5 B1 -179.66(17) . . . . ?
C11 N4 N5 C9 0.4(2) . . . . ?
Fe1 N4 N5 C9 -177.36(12) . . . . ?
C11 N4 N5 B1 -179.92(16) . . . . ?
Fe1 N4 N5 B1 2.3(2) . . . . ?
N3 B1 N5 C9 -124.91(19) . . . . ?
C12 B1 N5 C9 -5.8(2) . . . . ?
C5 B1 N5 C9 121.6(2) . . . . ?
N3 B1 N5 N4 55.5(2) . . . . ?
C12 B1 N5 N4 174.64(15) . . . . ?
C5 B1 N5 N4 -58.0(2) . . . . ?
C19 C20 N6 N7 -1.3(2) . . . . ?
C19 C20 N6 Fe1 161.71(16) . . . . ?
C19 C18 N7 N6 -2.0(2) . . . . ?
C19 C18 N7 B2 -172.44(19) . . . . ?
C20 N6 N7 C18 2.0(2) . . . . ?
Fe1 N6 N7 C18 -164.09(13) . . . . ?
C20 N6 N7 B2 173.73(17) . . . . ?
Fe1 N6 N7 B2 7.7(2) . . . . ?
N9 B2 N7 C18 -137.7(2) . . . . ?
C24 B2 N7 C18 -23.5(3) . . . . ?
C1 B2 N7 C18 102.9(2) . . . . ?
N9 B2 N7 N6 52.6(2) . . . . ?
C24 B2 N7 N6 166.88(16) . . . . ?
C1 B2 N7 N6 -66.8(2) . . . . ?
C22 C23 N8 N9 0.6(2) . . . . ?
C22 C23 N8 Fe1 179.32(14) . . . . ?
C22 C21 N9 N8 -0.1(2) . . . . ?
C22 C21 N9 B2 -178.53(17) . . . . ?
C23 N8 N9 C21 -0.3(2) . . . . ?
Fe1 N8 N9 C21 -179.30(12) . . . . ?
C23 N8 N9 B2 178.24(16) . . . . ?
Fe1 N8 N9 B2 -0.7(2) . . . . ?
N7 B2 N9 C21 119.58(19) . . . . ?
C24 B2 N9 C21 1.0(2) . . . . ?
C1 B2 N9 C21 -126.25(19) . . . . ?
N7 B2 N9 N8 -58.7(2) . . . . ?
C24 B2 N9 N8 -177.21(15) . . . . ?
C1 B2 N9 N8 55.5(2) . . . . ?
C32 C33 O1 C30 33.9(3) . . . . ?
C32 C33 O1 Fe1 -135.74(19) . . . . ?
C31 C30 O1 C33 -31.8(3) . . . . ?
C31 C30 O1 Fe1 137.9(2) . . . . ?
C36 C37 O2 C34 30.4(3) . . . . ?
C35 C34 O2 C37 -25.1(4) . . . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2Ad
_database_code_depnum_ccdc_archive 'CCDC 1439244'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H41 B2 Fe N10, 2(C3 H3)'
_chemical_formula_sum            'C45 H47 B2 Fe N10'
_chemical_formula_weight         805.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   16.6523(3)
_cell_length_b                   10.1363(2)
_cell_length_c                   29.6556(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5005.65(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      72.35

_exptl_crystal_description       needle
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            31260
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         72.577
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5223
_reflns_number_gt                4800
_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  'LinXTL v.  5.3.0'

_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)+(0.0746P)²+2.2167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5223
_refine_ls_number_parameters     349
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.017
_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 0.39183(2) 0.2500 0.62578(2) 0.01093(11) Uani 1 2 d S T P . .
B1 B 0.56118(15) 0.2500 0.67254(9) 0.0151(5) Uani 1 2 d S T P . .
B2 B 0.41314(16) 0.2500 0.52022(9) 0.0151(5) Uani 1 2 d S T P . .
C1 C 0.56680(14) 0.2500 0.61813(8) 0.0148(4) Uani 1 2 d S T P . .
C2 C 0.64051(14) 0.2500 0.59549(8) 0.0203(5) Uani 1 2 d S T P . .
H2 H 0.6881 0.2500 0.6119 0.024 Uiso 1 2 calc R U P . .
C3 C 0.64283(14) 0.2500 0.54903(8) 0.0216(5) Uani 1 2 d S T P . .
H3 H 0.6918 0.2500 0.5339 0.026 Uiso 1 2 calc R U P . .
C4 C 0.57118(14) 0.2500 0.52496(8) 0.0195(5) Uani 1 2 d S T P . .
H4 H 0.5721 0.2500 0.4936 0.023 Uiso 1 2 calc R U P . .
C5 C 0.49805(13) 0.2500 0.54777(8) 0.0146(4) Uani 1 2 d S T P . .
C6 C 0.32235(11) 0.03268(18) 0.51617(6) 0.0237(4) Uani 1 1 d . . . . .
H6 H 0.3147 0.0256 0.4852 0.028 Uiso 1 1 calc R U . . .
C7 C 0.29333(11) -0.05361(18) 0.54814(6) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.2632 -0.1296 0.5433 0.031 Uiso 1 1 calc R U . . .
C8 C 0.31886(11) -0.00231(17) 0.58901(6) 0.0206(3) Uani 1 1 d . . . . .
H8 H 0.3089 -0.0403 0.6170 0.025 Uiso 1 1 calc R U . . .
C9 C 0.43055(13) 0.2500 0.46657(8) 0.0165(4) Uani 1 2 d S T P . .
C10 C 0.44588(11) 0.13279(17) 0.44305(6) 0.0228(4) Uani 1 1 d . . . . .
H10 H 0.4389 0.0526 0.4578 0.027 Uiso 1 1 calc R U . . .
C11 C 0.47116(12) 0.1328(2) 0.39838(7) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.4802 0.0531 0.3837 0.036 Uiso 1 1 calc R U . . .
C12 C 0.48299(19) 0.2500 0.37565(9) 0.0321(6) Uani 1 2 d S T P . .
H12 H 0.4987 0.2500 0.3455 0.038 Uiso 1 2 calc R U P . .
C13 C 0.39509(10) 0.02602(17) 0.69439(6) 0.0183(3) Uani 1 1 d . . . . .
H13 H 0.3422 -0.0003 0.6897 0.022 Uiso 1 1 calc R U . . .
C14 C 0.44587(11) -0.02583(17) 0.72721(6) 0.0223(4) Uani 1 1 d . . . . .
H14 H 0.4345 -0.0923 0.7479 0.027 Uiso 1 1 calc R U . . .
C15 C 0.51648(10) 0.04279(17) 0.72240(6) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.5622 0.0316 0.7400 0.023 Uiso 1 1 calc R U . . .
C16 C 0.65050(14) 0.2500 0.69377(8) 0.0190(5) Uani 1 2 d S T P . .
C17 C 0.69368(10) 0.36718(19) 0.69974(6) 0.0245(4) Uani 1 1 d . . . . .
H17 H 0.6683 0.4473 0.6942 0.029 Uiso 1 1 calc R U . . .
C18 C 0.77357(11) 0.3674(2) 0.71367(7) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.8002 0.4471 0.7179 0.038 Uiso 1 1 calc R U . . .
C19 C 0.81343(16) 0.2500 0.72123(10) 0.0347(7) Uani 1 2 d S T P . .
H19 H 0.8663 0.2500 0.7313 0.042 Uiso 1 2 calc R U P . .
C20 C 0.20669(13) 0.2500 0.64446(8) 0.0154(4) Uani 1 2 d S T P . .
C21 C 0.18699(15) 0.2500 0.59368(8) 0.0212(5) Uani 1 2 d S T P . .
C22 C 0.16754(10) 0.12714(17) 0.66630(6) 0.0196(3) Uani 1 1 d . . . . .
H22A H 0.1906 0.0479 0.6533 0.024 Uiso 1 1 calc R U . . .
H22B H 0.1787 0.1268 0.6984 0.024 Uiso 1 1 calc R U . . .
C23 C 0.09540(16) 0.2500 0.58683(9) 0.0296(6) Uani 1 2 d S T P . .
C24 C 0.07612(11) 0.12700(19) 0.65866(7) 0.0265(4) Uani 1 1 d . . . . .
C25 C 0.05923(11) 0.3741(2) 0.60814(7) 0.0333(5) Uani 1 1 d . . . . .
H25A H 0.0827 0.4522 0.5946 0.040 Uiso 1 1 calc R U . . .
H25B H 0.0018 0.3762 0.6029 0.040 Uiso 1 1 calc R U . . .
C26 C 0.03920(15) 0.2500 0.68009(10) 0.0290(6) Uani 1 2 d S T P . .
H26A H -0.0185 0.2500 0.6754 0.035 Uiso 1 2 calc R U P . .
H26B H 0.0494 0.2500 0.7123 0.035 Uiso 1 2 calc R U P . .
N1 N 0.49812(11) 0.2500 0.59387(6) 0.0136(4) Uani 1 2 d S T P . .
N2 N 0.43289(8) 0.11864(13) 0.67063(5) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.50874(8) 0.12917(13) 0.68797(4) 0.0145(3) Uani 1 1 d . . . . .
N4 N 0.35971(8) 0.10936(13) 0.58252(4) 0.0150(3) Uani 1 1 d . . . . .
N5 N 0.36362(8) 0.12880(13) 0.53713(5) 0.0162(3) Uani 1 1 d . . . . .
N6 N 0.29300(11) 0.2500 0.65460(7) 0.0154(4) Uani 1 2 d S T P . .
H23A H 0.085(2) 0.2500 0.5543(12) 0.030(8) Uiso 1 2 d S . P . .
H21A H 0.2112(13) 0.168(2) 0.5770(7) 0.025(5) Uiso 1 1 d . . . . .
H24A H 0.0519(16) 0.041(3) 0.6737(9) 0.044(7) Uiso 1 1 d . . . . .
H1N H 0.2947(16) 0.2500 0.6832(10) 0.013(6) Uiso 1 2 d S . P . .
C29A C 0.1453(14) 0.7500 0.7518(5) 0.060(3) Uani 0.46(3) 2 d DS TU P A 1
H29A H 0.1173 0.7500 0.7789 0.071 Uiso 0.46(3) 2 calc R U P A 1
C30A C 0.1046(8) 0.7500 0.7105(8) 0.058(3) Uani 0.46(3) 2 d DS TU P A 1
H30A H 0.0488 0.7500 0.7102 0.069 Uiso 0.46(3) 2 calc R U P A 1
C27A C 0.2698(9) 0.7500 0.7106(9) 0.052(3) Uani 0.46(3) 2 d DS TU P A 1
H27A H 0.3257 0.7500 0.7105 0.063 Uiso 0.46(3) 2 calc R U P A 1
C28A C 0.2296(14) 0.7500 0.7511(6) 0.059(3) Uani 0.46(3) 2 d DS TU P A 1
H28A H 0.2583 0.7500 0.7780 0.071 Uiso 0.46(3) 2 calc R U P A 1
C32A C 0.2284(13) 0.7500 0.6699(6) 0.050(3) Uani 0.46(3) 2 d DS TU P A 1
H32A H 0.2562 0.7500 0.6427 0.060 Uiso 0.46(3) 2 calc R U P A 1
C31A C 0.1456(13) 0.7500 0.6703(5) 0.054(3) Uani 0.46(3) 2 d DS TU P A 1
H31A H 0.1174 0.7500 0.6433 0.065 Uiso 0.46(3) 2 calc R U P A 1
C30B C 0.1270(9) 0.7500 0.6767(5) 0.057(3) Uani 0.54(3) 2 d DS TU P A 2
H30B H 0.0846 0.7500 0.6563 0.069 Uiso 0.54(3) 2 calc R U P A 2
C31B C 0.2057(11) 0.7500 0.6614(5) 0.056(3) Uani 0.54(3) 2 d DS TU P A 2
H31B H 0.2171 0.7500 0.6307 0.067 Uiso 0.54(3) 2 calc R U P A 2
C28B C 0.1745(13) 0.7500 0.7539(4) 0.062(3) Uani 0.54(3) 2 d DS TU P A 2
H28B H 0.1635 0.7500 0.7846 0.075 Uiso 0.54(3) 2 calc R U P A 2
C29B C 0.1120(8) 0.7500 0.7230(6) 0.062(3) Uani 0.54(3) 2 d DS TU P A 2
H29B H 0.0592 0.7500 0.7333 0.074 Uiso 0.54(3) 2 calc R U P A 2
C27B C 0.2537(9) 0.7500 0.7389(7) 0.060(3) Uani 0.54(3) 2 d DS TU P A 2
H27B H 0.2962 0.7500 0.7592 0.072 Uiso 0.54(3) 2 calc R U P A 2
C32B C 0.2672(8) 0.7500 0.6932(8) 0.055(3) Uani 0.54(3) 2 d DS TU P A 2
H32B H 0.3200 0.7500 0.6830 0.066 Uiso 0.54(3) 2 calc R U P A 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.004 -0.000 700 183 ' '
2 0.000 0.040 0.500 700 183 ' '
_platon_squeeze_details          
;
;


_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 N6 1.854(2) . ?
Fe1 N4 1.9909(14) 8_565 ?
Fe1 N4 1.9909(14) . ?
Fe1 N2 2.0024(14) 8_565 ?
Fe1 N2 2.0024(14) . ?
Fe1 N1 2.0072(19) . ?
B1 N3 1.572(2) . ?
B1 N3 1.572(2) 8_565 ?
B1 C16 1.615(3) . ?
B1 C1 1.616(3) . ?
B2 N5 1.562(2) 8_565 ?
B2 N5 1.562(2) . ?
B2 C9 1.617(3) . ?
B2 C5 1.633(3) . ?
C1 N1 1.351(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.367(3) . ?
C6 N5 1.344(2) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9300 . ?
C8 N4 1.335(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(2) 8_565 ?
C9 C10 1.401(2) . ?
C10 C11 1.390(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(2) . ?
C11 H11 0.9300 . ?
C12 C11 1.380(2) 8_565 ?
C12 H12 0.9300 . ?
C13 N2 1.332(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(2) . ?
C14 H14 0.9300 . ?
C15 N3 1.351(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(2) 8_565 ?
C16 C17 1.400(2) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C18 1.381(3) 8_565 ?
C19 H19 0.9300 . ?
C20 N6 1.469(3) . ?
C20 C21 1.541(3) . ?
C20 C22 1.548(2) 8_565 ?
C20 C22 1.548(2) . ?
C21 C23 1.539(3) . ?
C21 H21A 1.05(2) . ?
C22 C24 1.539(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.531(3) . ?
C23 C25 1.531(3) 8_565 ?
C23 H23A 0.98(3) . ?
C24 C25 1.525(3) 8_565 ?
C24 C26 1.528(2) . ?
C24 H24A 1.06(3) . ?
C25 C24 1.525(3) 8_565 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C24 1.528(2) 8_565 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N2 N3 1.3678(18) . ?
N4 N5 1.3622(19) . ?
N6 H1N 0.85(3) . ?
C29A C30A 1.399(11) . ?
C29A C28A 1.405(10) . ?
C29A H29A 0.9300 . ?
C30A C31A 1.372(11) . ?
C30A H30A 0.9300 . ?
C27A C28A 1.374(11) . ?
C27A C32A 1.391(12) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C32A C31A 1.378(12) . ?
C32A H32A 0.9300 . ?
C31A H31A 0.9300 . ?
C30B C31B 1.387(10) . ?
C30B C29B 1.395(11) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.392(11) . ?
C31B H31B 0.9300 . ?
C28B C29B 1.387(11) . ?
C28B C27B 1.391(10) . ?
C28B H28B 0.9300 . ?
C29B H29B 0.9300 . ?
C27B C32B 1.374(11) . ?
C27B H27B 0.9300 . ?
C32B H32B 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
N6 Fe1 N4 93.36(6) . 8_565 ?
N6 Fe1 N4 93.36(6) . . ?
N4 Fe1 N4 91.45(8) 8_565 . ?
N6 Fe1 N2 89.82(6) . 8_565 ?
N4 Fe1 N2 92.50(5) 8_565 8_565 ?
N4 Fe1 N2 174.77(5) . 8_565 ?
N6 Fe1 N2 89.82(6) . . ?
N4 Fe1 N2 174.77(6) 8_565 . ?
N4 Fe1 N2 92.50(5) . . ?
N2 Fe1 N2 83.36(8) 8_565 . ?
N6 Fe1 N1 179.31(8) . . ?
N4 Fe1 N1 86.16(5) 8_565 . ?
N4 Fe1 N1 86.16(5) . . ?
N2 Fe1 N1 90.69(6) 8_565 . ?
N2 Fe1 N1 90.69(6) . . ?
N3 B1 N3 102.34(17) . 8_565 ?
N3 B1 C16 113.46(13) . . ?
N3 B1 C16 113.46(13) 8_565 . ?
N3 B1 C1 108.82(13) . . ?
N3 B1 C1 108.82(13) 8_565 . ?
C16 B1 C1 109.62(19) . . ?
N5 B2 N5 103.70(18) 8_565 . ?
N5 B2 C9 114.22(13) 8_565 . ?
N5 B2 C9 114.23(13) . . ?
N5 B2 C5 107.24(13) 8_565 . ?
N5 B2 C5 107.24(13) . . ?
C9 B2 C5 109.70(19) . . ?
N1 C1 C2 119.2(2) . . ?
N1 C1 B1 118.85(19) . . ?
C2 C1 B1 122.0(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.0(2) . . ?
N1 C5 B2 120.07(19) . . ?
C4 C5 B2 120.9(2) . . ?
N5 C6 C7 108.75(15) . . ?
N5 C6 H6 125.6 . . ?
C7 C6 H6 125.6 . . ?
C6 C7 C8 104.83(15) . . ?
C6 C7 H7 127.6 . . ?
C8 C7 H7 127.6 . . ?
N4 C8 C7 110.41(15) . . ?
N4 C8 H8 124.8 . . ?
C7 C8 H8 124.8 . . ?
C10 C9 C10 116.0(2) 8_565 . ?
C10 C9 B2 121.49(11) 8_565 . ?
C10 C9 B2 121.49(11) . . ?
C11 C10 C9 121.97(17) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C10 120.58(18) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C11 118.8(2) 8_565 . ?
C11 C12 H12 120.6 8_565 . ?
C11 C12 H12 120.6 . . ?
N2 C13 C14 110.42(14) . . ?
N2 C13 H13 124.8 . . ?
C14 C13 H13 124.8 . . ?
C15 C14 C13 104.83(15) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N3 C15 C14 108.97(14) . . ?
N3 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
C17 C16 C17 116.1(2) 8_565 . ?
C17 C16 B1 121.49(11) 8_565 . ?
C17 C16 B1 121.50(11) . . ?
C18 C17 C16 121.99(19) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C18 119.0(2) . 8_565 ?
C18 C19 H19 120.5 . . ?
C18 C19 H19 120.5 8_565 . ?
N6 C20 C21 114.11(19) . . ?
N6 C20 C22 109.05(12) . 8_565 ?
C21 C20 C22 108.62(13) . 8_565 ?
N6 C20 C22 109.06(12) . . ?
C21 C20 C22 108.62(13) . . ?
C22 C20 C22 107.15(18) 8_565 . ?
C20 C21 C23 109.9(2) . . ?
C20 C21 H21A 112.2(12) . . ?
C23 C21 H21A 108.6(12) . . ?
C24 C22 C20 110.84(15) . . ?
C24 C22 H22A 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C25 C23 C25 110.5(2) . 8_565 ?
C25 C23 C21 109.60(14) . . ?
C25 C23 C21 109.60(14) 8_565 . ?
C25 C23 H23A 109.8(10) . . ?
C25 C23 H23A 109.8(10) 8_565 . ?
C21 C23 H23A 108(2) . . ?
C25 C24 C26 109.91(19) 8_565 . ?
C25 C24 C22 109.09(15) 8_565 . ?
C26 C24 C22 109.63(16) . . ?
C25 C24 H24A 109.7(14) 8_565 . ?
C26 C24 H24A 110.1(14) . . ?
C22 C24 H24A 108.4(14) . . ?
C24 C25 C23 109.07(17) 8_565 . ?
C24 C25 H25A 109.9 8_565 . ?
C23 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 8_565 . ?
C23 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C24 C26 C24 109.3(2) 8_565 . ?
C24 C26 H26A 109.8 8_565 . ?
C24 C26 H26A 109.8 . . ?
C24 C26 H26B 109.8 8_565 . ?
C24 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C1 N1 C5 122.22(19) . . ?
C1 N1 Fe1 119.69(15) . . ?
C5 N1 Fe1 118.09(15) . . ?
C13 N2 N3 107.01(13) . . ?
C13 N2 Fe1 131.20(11) . . ?
N3 N2 Fe1 120.87(10) . . ?
C15 N3 N2 108.76(13) . . ?
C15 N3 B1 132.19(15) . . ?
N2 N3 B1 117.66(14) . . ?
C8 N4 N5 106.82(13) . . ?
C8 N4 Fe1 130.65(11) . . ?
N5 N4 Fe1 121.36(10) . . ?
C6 N5 N4 109.12(14) . . ?
C6 N5 B2 133.73(15) . . ?
N4 N5 B2 117.14(14) . . ?
C20 N6 Fe1 140.73(16) . . ?
C20 N6 H1N 103.7(19) . . ?
Fe1 N6 H1N 115.6(19) . . ?
C30A C29A C28A 118.1(9) . . ?
C30A C29A H29A 120.9 . . ?
C28A C29A H29A 120.9 . . ?
C31A C30A C29A 121.2(11) . . ?
C31A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C28A C27A C32A 121.1(13) . . ?
C28A C27A H27A 119.4 . . ?
C32A C27A H27A 119.4 . . ?
C27A C28A C29A 120.0(10) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C31A C32A C27A 119.2(14) . . ?
C31A C32A H32A 120.4 . . ?
C27A C32A H32A 120.4 . . ?
C30A C31A C32A 120.4(12) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A H31A 119.8 . . ?
C31B C30B C29B 119.4(10) . . ?
C31B C30B H30B 120.3 . . ?
C29B C30B H30B 120.3 . . ?
C30B C31B C32B 118.2(12) . . ?
C30B C31B H31B 120.9 . . ?
C32B C31B H31B 120.9 . . ?
C29B C28B C27B 120.1(9) . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C28B C29B C30B 121.0(9) . . ?
C28B C29B H29B 119.5 . . ?
C30B C29B H29B 119.5 . . ?
C32B C27B C28B 118.0(10) . . ?
C32B C27B H27B 121.0 . . ?
C28B C27B H27B 121.0 . . ?
C27B C32B C31B 123.3(12) . . ?
C27B C32B H32B 118.4 . . ?
C31B C32B H32B 118.4 . . ?

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
N3 B1 C1 N1 55.39(12) . . . . ?
N3 B1 C1 N1 -55.39(12) 8_565 . . . ?
C16 B1 C1 N1 180.000(1) . . . . ?
N3 B1 C1 C2 -124.61(12) . . . . ?
N3 B1 C1 C2 124.61(12) 8_565 . . . ?
C16 B1 C1 C2 0.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
B1 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C3 C4 C5 N1 0.000(1) . . . . ?
C3 C4 C5 B2 180.000(1) . . . . ?
N5 B2 C5 N1 55.43(12) 8_565 . . . ?
N5 B2 C5 N1 -55.42(12) . . . . ?
C9 B2 C5 N1 180.000(1) . . . . ?
N5 B2 C5 C4 -124.57(12) 8_565 . . . ?
N5 B2 C5 C4 124.58(12) . . . . ?
C9 B2 C5 C4 0.000(1) . . . . ?
N5 C6 C7 C8 0.7(2) . . . . ?
C6 C7 C8 N4 1.0(2) . . . . ?
N5 B2 C9 C10 36.5(3) 8_565 . . 8_565 ?
N5 B2 C9 C10 155.64(18) . . . 8_565 ?
C5 B2 C9 C10 -83.94(19) . . . 8_565 ?
N5 B2 C9 C10 -155.64(18) 8_565 . . . ?
N5 B2 C9 C10 -36.5(3) . . . . ?
C5 B2 C9 C10 83.94(19) . . . . ?
C10 C9 C10 C11 -2.9(3) 8_565 . . . ?
B2 C9 C10 C11 -171.4(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C11 1.5(4) . . . 8_565 ?
N2 C13 C14 C15 1.0(2) . . . . ?
C13 C14 C15 N3 -1.1(2) . . . . ?
N3 B1 C16 C17 37.5(3) . . . 8_565 ?
N3 B1 C16 C17 153.76(18) 8_565 . . 8_565 ?
C1 B1 C16 C17 -84.36(19) . . . 8_565 ?
N3 B1 C16 C17 -153.77(18) . . . . ?
N3 B1 C16 C17 -37.5(3) 8_565 . . . ?
C1 B1 C16 C17 84.36(19) . . . . ?
C17 C16 C17 C18 -4.0(3) 8_565 . . . ?
B1 C16 C17 C18 -173.34(19) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C18 1.6(4) . . . 8_565 ?
N6 C20 C21 C23 180.000(1) . . . . ?
C22 C20 C21 C23 -58.11(12) 8_565 . . . ?
C22 C20 C21 C23 58.11(12) . . . . ?
N6 C20 C22 C24 176.97(15) . . . . ?
C21 C20 C22 C24 -58.11(19) . . . . ?
C22 C20 C22 C24 59.1(2) 8_565 . . . ?
C20 C21 C23 C25 60.71(16) . . . . ?
C20 C21 C23 C25 -60.72(16) . . . 8_565 ?
C20 C22 C24 C25 59.8(2) . . . 8_565 ?
C20 C22 C24 C26 -60.6(2) . . . . ?
C25 C23 C25 C24 59.2(3) 8_565 . . 8_565 ?
C21 C23 C25 C24 -61.7(2) . . . 8_565 ?
C25 C24 C26 C24 -60.2(2) 8_565 . . 8_565 ?
C22 C24 C26 C24 59.7(3) . . . 8_565 ?
C2 C1 N1 C5 0.000(1) . . . . ?
B1 C1 N1 C5 180.000(1) . . . . ?
C2 C1 N1 Fe1 180.000(0) . . . . ?
B1 C1 N1 Fe1 0.000(1) . . . . ?
C4 C5 N1 C1 0.000(1) . . . . ?
B2 C5 N1 C1 180.000(1) . . . . ?
C4 C5 N1 Fe1 180.000(0) . . . . ?
B2 C5 N1 Fe1 0.000(0) . . . . ?
C14 C13 N2 N3 -0.52(19) . . . . ?
C14 C13 N2 Fe1 -169.33(12) . . . . ?
C14 C15 N3 N2 0.85(19) . . . . ?
C14 C15 N3 B1 166.71(16) . . . . ?
C13 N2 N3 C15 -0.20(17) . . . . ?
Fe1 N2 N3 C15 170.01(11) . . . . ?
C13 N2 N3 B1 -168.41(14) . . . . ?
Fe1 N2 N3 B1 1.80(18) . . . . ?
N3 B1 N3 C15 -105.58(19) 8_565 . . . ?
C16 B1 N3 C15 17.0(3) . . . . ?
C1 B1 N3 C15 139.37(18) . . . . ?
N3 B1 N3 N2 59.3(2) 8_565 . . . ?
C16 B1 N3 N2 -178.09(14) . . . . ?
C1 B1 N3 N2 -55.77(18) . . . . ?
C7 C8 N4 N5 -2.25(19) . . . . ?
C7 C8 N4 Fe1 165.21(13) . . . . ?
C7 C6 N5 N4 -2.1(2) . . . . ?
C7 C6 N5 B2 176.94(18) . . . . ?
C8 N4 N5 C6 2.69(18) . . . . ?
Fe1 N4 N5 C6 -166.19(12) . . . . ?
C8 N4 N5 B2 -176.54(14) . . . . ?
Fe1 N4 N5 B2 14.57(18) . . . . ?
N5 B2 N5 C6 113.92(19) 8_565 . . . ?
C9 B2 N5 C6 -11.0(3) . . . . ?
C5 B2 N5 C6 -132.8(2) . . . . ?
N5 B2 N5 N4 -67.1(2) 8_565 . . . ?
C9 B2 N5 N4 167.97(15) . . . . ?
C5 B2 N5 N4 46.19(19) . . . . ?
C21 C20 N6 Fe1 0.000(1) . . . . ?
C22 C20 N6 Fe1 -121.65(12) 8_565 . . . ?
C22 C20 N6 Fe1 121.65(12) . . . . ?
N4 Fe1 N6 C20 45.83(4) 8_565 . . . ?
N4 Fe1 N6 C20 -45.83(4) . . . . ?
N2 Fe1 N6 C20 138.32(4) 8_565 . . . ?
N2 Fe1 N6 C20 -138.32(4) . . . . ?
C28A C29A C30A C31A 0.000(5) . . . . ?
C32A C27A C28A C29A 0.000(5) . . . . ?
C30A C29A C28A C27A 0.000(8) . . . . ?
C28A C27A C32A C31A 0.000(4) . . . . ?
C29A C30A C31A C32A 0.000(5) . . . . ?
C27A C32A C31A C30A 0.000(4) . . . . ?
C29B C30B C31B C32B 0.000(4) . . . . ?
C27B C28B C29B C30B 0.000(4) . . . . ?
C31B C30B C29B C28B 0.000(4) . . . . ?
C29B C28B C27B C32B 0.000(4) . . . . ?
C28B C27B C32B C31B 0.000(4) . . . . ?
C30B C31B C32B C27B 0.000(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .
C21 H21A N4 1.05(2) 2.55(2) 3.227(3) 121.8(15) .

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2Ar
_database_code_depnum_ccdc_archive 'CCDC 1439245'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C39 H39 B2 Fe N10 '
_chemical_formula_sum            'C39 H39 B2 Fe N10'
_chemical_formula_weight         725.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   25.518(4)
_cell_length_b                   9.9742(14)
_cell_length_c                   13.8788(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3532.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4132
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      71.48

_exptl_crystal_description       needle
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.776
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            14679
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.464
_diffrn_reflns_theta_max         67.483
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3339
_reflns_number_gt                2518
_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v.  5.3.7'
_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)+(0.0785P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         3339
_refine_ls_number_parameters     274
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.989
_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
B1 B 0.66467(17) 0.7500 0.2610(4) 0.0385(10) Uani 1 2 d S TU P . .
B2 B 0.54964(16) 0.7500 0.5655(4) 0.0387(11) Uani 1 2 d S TU P . .
C1 C 0.55369(13) 0.7500 0.4491(3) 0.0326(8) Uani 1 2 d S TU P . .
C2 C 0.50883(13) 0.7500 0.3918(3) 0.0366(9) Uani 1 2 d S TU P . .
H2 H 0.4752 0.7500 0.4212 0.044 Uiso 1 2 calc R U P . .
C3 C 0.51271(14) 0.7500 0.2938(3) 0.0416(10) Uani 1 2 d S TU P . .
H3 H 0.4821 0.7500 0.2549 0.050 Uiso 1 2 calc R U P . .
C4 C 0.56175(15) 0.7500 0.2518(3) 0.0405(10) Uani 1 2 d S TU P . .
H4 H 0.5649 0.7500 0.1836 0.049 Uiso 1 2 calc R U P . .
C5 C 0.60660(14) 0.7500 0.3088(3) 0.0351(9) Uani 1 2 d S TU P . .
C6 C 0.73019(10) 0.5125(3) 0.4203(3) 0.0426(7) Uani 1 1 d . U . . .
H6 H 0.7388 0.4811 0.4830 0.051 Uiso 1 1 calc R U . . .
C7 C 0.74999(11) 0.4606(3) 0.3357(3) 0.0497(8) Uani 1 1 d . U . . .
H7 H 0.7739 0.3881 0.3287 0.060 Uiso 1 1 calc R U . . .
C8 C 0.72790(10) 0.5358(3) 0.2640(3) 0.0462(8) Uani 1 1 d . U . . .
H8 H 0.7343 0.5254 0.1969 0.055 Uiso 1 1 calc R U . . .
C9 C 0.66056(14) 0.7500 0.1450(3) 0.0373(9) Uani 1 2 d S TU P . .
C10 C 0.65319(11) 0.6315(3) 0.0926(3) 0.0456(7) Uani 1 1 d . U . . .
H10 H 0.6562 0.5482 0.1253 0.055 Uiso 1 1 calc R U . . .
C11 C 0.64179(13) 0.6310(3) -0.0045(3) 0.0504(8) Uani 1 1 d . U . . .
H11 H 0.6378 0.5481 -0.0374 0.060 Uiso 1 1 calc R U . . .
C12 C 0.63611(18) 0.7500 -0.0541(4) 0.0517(12) Uani 1 2 d S TU P . .
H12 H 0.6284 0.7500 -0.1211 0.062 Uiso 1 2 calc R U P . .
C13 C 0.65305(11) 0.9861(4) 0.6265(3) 0.0522(9) Uani 1 1 d . U . . .
H13 H 0.6877 1.0192 0.6193 0.063 Uiso 1 1 calc R U . . .
C14 C 0.61727(12) 1.0340(4) 0.6927(3) 0.0596(10) Uani 1 1 d . U . . .
H14 H 0.6224 1.1032 0.7388 0.072 Uiso 1 1 calc R U . . .
C15 C 0.57282(11) 0.9600(4) 0.6772(3) 0.0480(8) Uani 1 1 d . U . . .
H15 H 0.5408 0.9689 0.7115 0.058 Uiso 1 1 calc R U . . .
C16 C 0.48901(14) 0.7500 0.5967(3) 0.0385(9) Uani 1 2 d S TU P . .
C17 C 0.46016(10) 0.6306(3) 0.5999(2) 0.0403(7) Uani 1 1 d . U . . .
H17 H 0.4783 0.5474 0.5982 0.048 Uiso 1 1 calc R U . . .
C18 C 0.40572(11) 0.6302(3) 0.6056(3) 0.0451(8) Uani 1 1 d . U . . .
H18 H 0.3872 0.5476 0.6075 0.054 Uiso 1 1 calc R U . . .
C19 C 0.37859(15) 0.7500 0.6086(4) 0.0478(11) Uani 1 2 d S TU P . .
H19 H 0.3414 0.7500 0.6126 0.057 Uiso 1 2 calc R U P . .
C20 C 0.77872(13) 0.7500 0.5596(3) 0.0358(9) Uani 1 2 d S TU P . .
C21 C 0.80567(15) 0.7500 0.4709(3) 0.0376(9) Uani 1 2 d S TU P . .
H21 H 0.7866 0.7500 0.4122 0.045 Uiso 1 2 calc R U P . .
C22 C 0.86026(15) 0.7500 0.4693(3) 0.0385(9) Uani 1 2 d S TU P . .
H22 H 0.8775 0.7500 0.4087 0.046 Uiso 1 2 calc R U P . .
C23 C 0.89047(14) 0.7500 0.5522(3) 0.0391(9) Uani 1 2 d S TU P . .
C24 C 0.86346(15) 0.7500 0.6391(3) 0.0423(10) Uani 1 2 d S TU P . .
H24 H 0.8828 0.7500 0.6976 0.051 Uiso 1 2 calc R U P . .
C25 C 0.80952(15) 0.7500 0.6434(3) 0.0396(10) Uani 1 2 d S TU P . .
H25 H 0.7928 0.7500 0.7045 0.048 Uiso 1 2 calc R U P . .
C26 C 0.95096(15) 0.7500 0.5532(4) 0.0518(12) Uani 1 2 d S TU P . .
C27 C 0.97042(13) 0.8744(5) 0.6062(3) 0.0708(12) Uani 1 1 d . U . . .
H27A H 1.0088 0.8731 0.6090 0.106 Uiso 1 1 calc R U . . .
H27B H 0.9562 0.8752 0.6717 0.106 Uiso 1 1 calc R U . . .
H27C H 0.9588 0.9549 0.5718 0.106 Uiso 1 1 calc R U . . .
C28 C 0.97335(17) 0.7500 0.4531(4) 0.0634(15) Uani 1 2 d S TU P . .
H28A H 1.0082 0.7500 0.4632 0.041(12) Uiso 1 2 d R . P . .
H28C H 0.9593 0.6663 0.4235 0.064(12) Uiso 1 1 d R . . . .
Fe1 Fe 0.66591(2) 0.7500 0.48776(5) 0.03378(19) Uani 1 2 d S TU P . .
H1N H 0.713(2) 0.7500 0.623(4) 0.052(16) Uiso 1 2 d S . P . .
N1 N 0.60170(11) 0.7500 0.4059(2) 0.0314(7) Uani 1 2 d S TU P . .
N2 N 0.69714(8) 0.6132(2) 0.40159(18) 0.0350(5) Uani 1 1 d . U . . .
N3 N 0.69559(8) 0.6271(3) 0.30379(18) 0.0379(6) Uani 1 1 d . U . . .
N4 N 0.63238(8) 0.8865(3) 0.57372(19) 0.0388(6) Uani 1 1 d . U . . .
N5 N 0.58206(8) 0.8727(3) 0.60509(18) 0.0381(6) Uani 1 1 d . U . . .
N6 N 0.72486(12) 0.7500 0.5677(3) 0.0407(9) Uani 1 2 d S TU 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
B1 N3 1.574(4) . ?
B1 N3 1.574(4) 7_575 ?
B1 C9 1.614(7) . ?
B1 C5 1.623(5) . ?
B2 N5 1.576(4) . ?
B2 N5 1.576(4) 7_575 ?
B2 C16 1.607(5) . ?
B2 C1 1.620(7) . ?
C1 N1 1.364(5) . ?
C1 C2 1.394(5) . ?
C2 C3 1.363(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.354(6) . ?
C6 N2 1.337(4) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.347(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(4) . ?
C9 C10 1.400(4) 7_575 ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C11 1.380(4) 7_575 ?
C12 H12 0.9500 . ?
C13 N4 1.342(4) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(4) . ?
C14 H14 0.9500 . ?
C15 N5 1.347(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 C17 1.401(3) 7_575 ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C18 1.381(4) 7_575 ?
C19 H19 0.9500 . ?
C20 N6 1.379(5) . ?
C20 C25 1.403(6) . ?
C20 C21 1.410(6) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 C26 1.544(5) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.502(7) . ?
C26 C27 1.525(5) 7_575 ?
C26 C27 1.525(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9001 . ?
C28 H28C 0.9978 . ?
Fe1 N6 1.869(3) . ?
Fe1 N2 1.982(2) . ?
Fe1 N2 1.982(2) 7_575 ?
Fe1 N1 1.994(3) . ?
Fe1 N4 2.002(3) . ?
Fe1 N4 2.002(3) 7_575 ?
N2 N3 1.365(3) . ?
N4 N5 1.363(3) . ?
N6 H1N 0.82(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 B1 N3 102.3(3) . 7_575 ?
N3 B1 C9 114.1(2) . . ?
N3 B1 C9 114.1(2) 7_575 . ?
N3 B1 C5 107.7(3) . . ?
N3 B1 C5 107.7(3) 7_575 . ?
C9 B1 C5 110.4(3) . . ?
N5 B2 N5 101.9(3) . 7_575 ?
N5 B2 C16 114.3(2) . . ?
N5 B2 C16 114.3(2) 7_575 . ?
N5 B2 C1 108.3(2) . . ?
N5 B2 C1 108.3(2) 7_575 . ?
C16 B2 C1 109.3(3) . . ?
N1 C1 C2 119.1(4) . . ?
N1 C1 B2 119.7(3) . . ?
C2 C1 B2 121.1(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.4(4) . . ?
N1 C5 B1 119.4(3) . . ?
C4 C5 B1 121.2(4) . . ?
N2 C6 C7 110.4(3) . . ?
N2 C6 H6 124.8 . . ?
C7 C6 H6 124.8 . . ?
C8 C7 C6 105.2(3) . . ?
C8 C7 H7 127.4 . . ?
C6 C7 H7 127.4 . . ?
N3 C8 C7 108.9(3) . . ?
N3 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
C10 C9 C10 115.1(4) . 7_575 ?
C10 C9 B1 121.8(2) . . ?
C10 C9 B1 121.8(2) 7_575 . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C11 118.6(5) . 7_575 ?
C11 C12 H12 120.7 . . ?
C11 C12 H12 120.7 7_575 . ?
N4 C13 C14 111.1(3) . . ?
N4 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
C15 C14 C13 104.9(3) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N5 C15 C14 108.7(3) . . ?
N5 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
C17 C16 C17 116.5(3) . 7_575 ?
C17 C16 B2 120.98(18) . . ?
C17 C16 B2 120.98(18) 7_575 . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C18 119.7(4) 7_575 . ?
C18 C19 H19 120.1 7_575 . ?
C18 C19 H19 120.1 . . ?
N6 C20 C25 119.4(4) . . ?
N6 C20 C21 123.8(4) . . ?
C25 C20 C21 116.8(3) . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 122.9(4) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 116.4(4) . . ?
C22 C23 C26 124.3(4) . . ?
C24 C23 C26 119.3(4) . . ?
C25 C24 C23 122.2(4) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C20 121.6(4) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C28 C26 C27 108.8(3) . 7_575 ?
C28 C26 C27 108.8(3) . . ?
C27 C26 C27 108.9(5) 7_575 . ?
C28 C26 C23 111.9(4) . . ?
C27 C26 C23 109.2(3) 7_575 . ?
C27 C26 C23 109.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 103.4 . . ?
C26 C28 H28C 104.2 . . ?
H28A C28 H28C 114.8 . . ?
N6 Fe1 N2 91.97(11) . . ?
N6 Fe1 N2 91.97(11) . 7_575 ?
N2 Fe1 N2 87.03(14) . 7_575 ?
N6 Fe1 N1 178.34(16) . . ?
N2 Fe1 N1 89.24(10) . . ?
N2 Fe1 N1 89.24(10) 7_575 . ?
N6 Fe1 N4 89.45(11) . . ?
N2 Fe1 N4 178.42(9) . . ?
N2 Fe1 N4 93.62(10) 7_575 . ?
N1 Fe1 N4 89.33(10) . . ?
N6 Fe1 N4 89.45(11) . 7_575 ?
N2 Fe1 N4 93.62(10) . 7_575 ?
N2 Fe1 N4 178.42(9) 7_575 7_575 ?
N1 Fe1 N4 89.33(10) . 7_575 ?
N4 Fe1 N4 85.69(15) . 7_575 ?
C5 N1 C1 121.4(3) . . ?
C5 N1 Fe1 119.4(2) . . ?
C1 N1 Fe1 119.2(3) . . ?
C6 N2 N3 106.7(2) . . ?
C6 N2 Fe1 130.8(2) . . ?
N3 N2 Fe1 121.23(18) . . ?
C8 N3 N2 108.8(3) . . ?
C8 N3 B1 132.7(3) . . ?
N2 N3 B1 117.9(3) . . ?
C13 N4 N5 105.7(2) . . ?
C13 N4 Fe1 131.33(19) . . ?
N5 N4 Fe1 121.61(19) . . ?
C15 N5 N4 109.7(2) . . ?
C15 N5 B2 132.0(3) . . ?
N4 N5 B2 117.5(3) . . ?
C20 N6 Fe1 139.0(3) . . ?
C20 N6 H1N 115(4) . . ?
Fe1 N6 H1N 106(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
N5 B2 C1 N1 54.9(2) . . . . ?
N5 B2 C1 N1 -54.9(2) 7_575 . . . ?
C16 B2 C1 N1 180.000(1) . . . . ?
N5 B2 C1 C2 -125.1(2) . . . . ?
N5 B2 C1 C2 125.1(2) 7_575 . . . ?
C16 B2 C1 C2 0.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
B2 C1 C2 C3 180.000(0) . . . . ?
C1 C2 C3 C4 0.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C3 C4 C5 N1 0.000(0) . . . . ?
C3 C4 C5 B1 180.000(0) . . . . ?
N3 B1 C5 N1 54.8(2) . . . . ?
N3 B1 C5 N1 -54.8(2) 7_575 . . . ?
C9 B1 C5 N1 180.000(0) . . . . ?
N3 B1 C5 C4 -125.2(2) . . . . ?
N3 B1 C5 C4 125.2(2) 7_575 . . . ?
C9 B1 C5 C4 0.000(0) . . . . ?
N2 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 N3 -1.0(4) . . . . ?
N3 B1 C9 C10 38.2(5) . . . . ?
N3 B1 C9 C10 155.4(3) 7_575 . . . ?
C5 B1 C9 C10 -83.2(3) . . . . ?
N3 B1 C9 C10 -155.4(3) . . . 7_575 ?
N3 B1 C9 C10 -38.2(5) 7_575 . . 7_575 ?
C5 B1 C9 C10 83.2(3) . . . 7_575 ?
C10 C9 C10 C11 2.7(6) 7_575 . . . ?
B1 C9 C10 C11 170.0(3) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 C11 -0.4(6) . . . 7_575 ?
N4 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 N5 0.0(4) . . . . ?
N5 B2 C16 C17 -155.9(3) . . . . ?
N5 B2 C16 C17 -39.0(6) 7_575 . . . ?
C1 B2 C16 C17 82.5(4) . . . . ?
N5 B2 C16 C17 39.0(6) . . . 7_575 ?
N5 B2 C16 C17 155.9(3) 7_575 . . 7_575 ?
C1 B2 C16 C17 -82.5(4) . . . 7_575 ?
C17 C16 C17 C18 0.2(7) 7_575 . . . ?
B2 C16 C17 C18 -165.5(4) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C18 0.2(7) . . . 7_575 ?
N6 C20 C21 C22 180.000(1) . . . . ?
C25 C20 C21 C22 0.000(1) . . . . ?
C20 C21 C22 C23 0.000(1) . . . . ?
C21 C22 C23 C24 0.000(1) . . . . ?
C21 C22 C23 C26 180.000(1) . . . . ?
C22 C23 C24 C25 0.000(1) . . . . ?
C26 C23 C24 C25 180.000(1) . . . . ?
C23 C24 C25 C20 0.000(1) . . . . ?
N6 C20 C25 C24 180.000(1) . . . . ?
C21 C20 C25 C24 0.000(1) . . . . ?
C22 C23 C26 C28 0.000(1) . . . . ?
C24 C23 C26 C28 180.000(1) . . . . ?
C22 C23 C26 C27 -120.5(3) . . . 7_575 ?
C24 C23 C26 C27 59.5(3) . . . 7_575 ?
C22 C23 C26 C27 120.5(3) . . . . ?
C24 C23 C26 C27 -59.5(3) . . . . ?
C4 C5 N1 C1 0.000(0) . . . . ?
B1 C5 N1 C1 180.000(0) . . . . ?
C4 C5 N1 Fe1 180.000(0) . . . . ?
B1 C5 N1 Fe1 0.000(0) . . . . ?
C2 C1 N1 C5 0.000(0) . . . . ?
B2 C1 N1 C5 180.000(0) . . . . ?
C2 C1 N1 Fe1 180.000(0) . . . . ?
B2 C1 N1 Fe1 0.000(0) . . . . ?
C7 C6 N2 N3 -0.2(3) . . . . ?
C7 C6 N2 Fe1 -167.3(2) . . . . ?
C7 C8 N3 N2 1.0(3) . . . . ?
C7 C8 N3 B1 171.9(3) . . . . ?
C6 N2 N3 C8 -0.5(3) . . . . ?
Fe1 N2 N3 C8 168.18(19) . . . . ?
C6 N2 N3 B1 -173.0(2) . . . . ?
Fe1 N2 N3 B1 -4.3(3) . . . . ?
N3 B1 N3 C8 -108.7(4) 7_575 . . . ?
C9 B1 N3 C8 15.1(5) . . . . ?
C5 B1 N3 C8 138.0(3) . . . . ?
N3 B1 N3 N2 61.6(4) 7_575 . . . ?
C9 B1 N3 N2 -174.6(2) . . . . ?
C5 B1 N3 N2 -51.7(3) . . . . ?
C14 C13 N4 N5 1.5(4) . . . . ?
C14 C13 N4 Fe1 -165.1(3) . . . . ?
C14 C15 N5 N4 0.9(4) . . . . ?
C14 C15 N5 B2 170.0(3) . . . . ?
C13 N4 N5 C15 -1.5(4) . . . . ?
Fe1 N4 N5 C15 166.7(2) . . . . ?
C13 N4 N5 B2 -172.3(3) . . . . ?
Fe1 N4 N5 B2 -4.1(4) . . . . ?
N5 B2 N5 C15 -105.8(3) 7_575 . . . ?
C16 B2 N5 C15 18.1(5) . . . . ?
C1 B2 N5 C15 140.2(3) . . . . ?
N5 B2 N5 N4 62.6(4) 7_575 . . . ?
C16 B2 N5 N4 -173.6(3) . . . . ?
C1 B2 N5 N4 -51.5(3) . . . . ?
C25 C20 N6 Fe1 180.000(1) . . . . ?
C21 C20 N6 Fe1 0.000(1) . . . . ?
N2 Fe1 N6 C20 43.55(7) . . . . ?
N2 Fe1 N6 C20 -43.55(7) 7_575 . . . ?
N4 Fe1 N6 C20 -137.15(7) . . . . ?
N4 Fe1 N6 C20 137.15(7) 7_575 . . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1439246'
_audit_update_record             
;
2015-11-27 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H63 B4 Fe2 N19 O2 S, C6 H6'
_chemical_formula_sum            'C74 H69 B4 Fe2 N19 O2 S'
_chemical_formula_weight         1443.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5661(12)
_cell_length_b                   16.6230(14)
_cell_length_c                   19.6115(17)
_cell_angle_alpha                68.407(3)
_cell_angle_beta                 83.226(3)
_cell_angle_gamma                68.207(3)
_cell_volume                     3817.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      71.50

_exptl_crystal_description       plate
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.758
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            54443
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         72.913
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             14328
_reflns_number_gt                8717
_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  'LinXTL v.  5.3.8'

_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)+(0.1228P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         14328
_refine_ls_number_parameters     1002
_refine_ls_number_restraints     1386
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.931
_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
B1 B 0.4213(4) 1.0147(4) 0.1773(3) 0.0392(11) Uani 1 1 d . U . . .
B2 B 0.8330(4) 0.9020(4) 0.1896(3) 0.0451(12) Uani 1 1 d . U . . .
B3 B 0.4028(4) 0.6002(3) 0.1039(3) 0.0331(10) Uani 1 1 d . U . . .
B4 B 0.5621(4) 0.2855(3) 0.3158(3) 0.0380(11) Uani 1 1 d . U . . .
C1 C 0.5297(3) 1.0384(3) 0.1682(2) 0.0353(9) Uani 1 1 d . U . . .
C2 C 0.5257(4) 1.1290(3) 0.1430(3) 0.0427(11) Uani 1 1 d . U . . .
H2 H 0.4588 1.1781 0.1337 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6177(4) 1.1493(3) 0.1312(3) 0.0448(11) Uani 1 1 d . U . . .
H3 H 0.6144 1.2116 0.1141 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7143(4) 1.0775(3) 0.1447(3) 0.0439(11) Uani 1 1 d . U . . .
H4 H 0.7780 1.0907 0.1366 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7195(4) 0.9868(3) 0.1698(2) 0.0379(10) Uani 1 1 d . U . . .
C6 C 0.3412(4) 0.9287(3) 0.3018(3) 0.0424(11) Uani 1 1 d . U . . .
H6 H 0.2701 0.9713 0.2954 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3785(4) 0.8480(3) 0.3592(3) 0.0444(11) Uani 1 1 d . U . . .
H7 H 0.3401 0.8242 0.4005 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4838(4) 0.8078(3) 0.3449(3) 0.0433(11) Uani 1 1 d . U . . .
H8 H 0.5308 0.7497 0.3753 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3682(4) 0.9800(4) 0.0656(3) 0.0516(12) Uani 1 1 d . U . . .
H9 H 0.3034 1.0305 0.0492 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4124(4) 0.9132(4) 0.0358(3) 0.0555(13) Uani 1 1 d . U . . .
H10 H 0.3866 0.9080 -0.0048 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5047(4) 0.8534(4) 0.0785(3) 0.0541(13) Uani 1 1 d . U . . .
H11 H 0.5532 0.7986 0.0717 0.065 Uiso 1 1 calc R U . . .
C12 C 0.3186(4) 1.1057(3) 0.1714(3) 0.0418(10) Uani 1 1 d . U . . .
C13 C 0.2957(4) 1.1348(3) 0.2322(3) 0.0549(13) Uani 1 1 d . U . . .
H13 H 0.3414 1.0994 0.2743 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2105(5) 1.2118(4) 0.2342(4) 0.0665(16) Uani 1 1 d . U . . .
H14 H 0.1979 1.2273 0.2772 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1439(5) 1.2660(4) 0.1739(4) 0.0693(16) Uani 1 1 d . U . . .
H15 H 0.0831 1.3175 0.1756 0.083 Uiso 1 1 calc R U . . .
C16 C 0.1667(4) 1.2445(4) 0.1114(4) 0.0650(15) Uani 1 1 d . U . . .
H16 H 0.1235 1.2834 0.0685 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2526(4) 1.1662(4) 0.1100(3) 0.0545(13) Uani 1 1 d . U . . .
H17 H 0.2668 1.1535 0.0657 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7732(4) 0.7406(4) 0.3581(3) 0.0511(12) Uani 1 1 d . U . . .
H18 H 0.7279 0.7098 0.3873 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8726(5) 0.7267(4) 0.3801(3) 0.0632(15) Uani 1 1 d . U . . .
H19 H 0.9086 0.6858 0.4255 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9079(4) 0.7848(4) 0.3224(3) 0.0557(13) Uani 1 1 d . U . . .
H20 H 0.9750 0.7913 0.3206 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7894(4) 0.7659(4) 0.0930(3) 0.0530(12) Uani 1 1 d . U . . .
H21 H 0.7453 0.7406 0.0800 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8943(4) 0.7529(4) 0.0723(3) 0.0604(14) Uani 1 1 d . U . . .
H22 H 0.9353 0.7180 0.0431 0.073 Uiso 1 1 calc R U . . .
C23 C 0.9257(4) 0.8019(4) 0.1036(3) 0.0588(14) Uani 1 1 d . U . . .
H23 H 0.9943 0.8059 0.1002 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9282(4) 0.9410(4) 0.1806(3) 0.0531(12) Uani 1 1 d . U . . .
C25 C 0.9457(5) 0.9693(4) 0.2353(4) 0.0698(16) Uani 1 1 d . U . . .
H25 H 0.9064 0.9587 0.2790 0.084 Uiso 1 1 calc R U . . .
C26 C 1.0185(6) 1.0125(5) 0.2282(5) 0.089(2) Uani 1 1 d . U . . .
H26 H 1.0279 1.0307 0.2668 0.107 Uiso 1 1 calc R U . . .
C27 C 1.0769(6) 1.0290(5) 0.1657(5) 0.092(2) Uani 1 1 d . U . . .
H27 H 1.1287 1.0563 0.1617 0.111 Uiso 1 1 calc R U . . .
C28 C 1.0594(5) 1.0060(5) 0.1103(5) 0.088(2) Uani 1 1 d . U . . .
H28 H 1.0973 1.0197 0.0661 0.105 Uiso 1 1 calc R U . . .
C29 C 0.9868(4) 0.9626(4) 0.1165(4) 0.0667(16) Uani 1 1 d . U . . .
H29 H 0.9765 0.9472 0.0764 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4853(3) 0.3483(3) 0.2428(2) 0.0358(9) Uani 1 1 d . U . . .
C31 C 0.4243(4) 0.3121(3) 0.2184(2) 0.0400(10) Uani 1 1 d . U . . .
H31 H 0.4299 0.2495 0.2429 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3556(4) 0.3672(3) 0.1586(3) 0.0409(10) Uani 1 1 d . U . . .
H32 H 0.3140 0.3427 0.1420 0.049 Uiso 1 1 calc R U . . .
C33 C 0.3482(4) 0.4578(3) 0.1232(2) 0.0379(10) Uani 1 1 d . U . . .
H33 H 0.3013 0.4959 0.0821 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4086(3) 0.4937(3) 0.1473(2) 0.0320(9) Uani 1 1 d . U . . .
C35 C 0.4015(4) 0.6803(3) 0.2544(3) 0.0416(10) Uani 1 1 d . U . . .
H35 H 0.4284 0.6712 0.3003 0.050 Uiso 1 1 calc R U . . .
C36 C 0.3298(4) 0.7625(3) 0.2099(3) 0.0489(12) Uani 1 1 d . U . . .
H36 H 0.2972 0.8188 0.2191 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3161(4) 0.7450(3) 0.1497(3) 0.0433(11) Uani 1 1 d . U . . .
H37 H 0.2732 0.7889 0.1078 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6823(4) 0.5745(3) 0.1037(3) 0.0397(10) Uani 1 1 d . U . . .
H38 H 0.7477 0.5535 0.1290 0.048 Uiso 1 1 calc R U . . .
C39 C 0.6625(4) 0.6298(3) 0.0314(3) 0.0431(11) Uani 1 1 d . U . . .
H39 H 0.7102 0.6526 -0.0026 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5587(4) 0.6449(3) 0.0190(3) 0.0400(10) Uani 1 1 d . U . . .
H40 H 0.5207 0.6821 -0.0263 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3255(3) 0.6481(3) 0.0334(2) 0.0343(9) Uani 1 1 d . U . . .
C42 C 0.2182(4) 0.7054(3) 0.0311(3) 0.0417(10) Uani 1 1 d . U . . .
H42 H 0.1893 0.7195 0.0736 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1527(4) 0.7422(3) -0.0306(3) 0.0474(11) Uani 1 1 d . U . . .
H43 H 0.0819 0.7835 -0.0305 0.057 Uiso 1 1 calc R U . . .
C44 C 0.1900(4) 0.7192(3) -0.0918(3) 0.0477(11) Uani 1 1 d . U . . .
H44 H 0.1455 0.7440 -0.1340 0.057 Uiso 1 1 calc R U . . .
C45 C 0.2933(4) 0.6593(3) -0.0906(3) 0.0439(11) Uani 1 1 d . U . . .
H45 H 0.3197 0.6417 -0.1321 0.053 Uiso 1 1 calc R U . . .
C46 C 0.3586(4) 0.6249(3) -0.0294(2) 0.0402(10) Uani 1 1 d . U . . .
H46 H 0.4291 0.5836 -0.0302 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4912(4) 0.4554(3) 0.4077(2) 0.0432(11) Uani 1 1 d . U . . .
H47 H 0.4801 0.5156 0.4069 0.052 Uiso 1 1 calc R U . . .
C48 C 0.4847(4) 0.3825(4) 0.4695(3) 0.0483(12) Uani 1 1 d . U . . .
H48 H 0.4671 0.3829 0.5178 0.058 Uiso 1 1 calc R U . . .
C49 C 0.5096(4) 0.3090(3) 0.4454(2) 0.0449(11) Uani 1 1 d . U . . .
H49 H 0.5141 0.2480 0.4754 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7948(4) 0.3514(3) 0.2596(3) 0.0452(11) Uani 1 1 d . U . . .
H50 H 0.8262 0.3974 0.2392 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8506(4) 0.2574(3) 0.2913(3) 0.0527(13) Uani 1 1 d . U . . .
H51 H 0.9254 0.2266 0.2954 0.063 Uiso 1 1 calc R U . . .
C52 C 0.7743(4) 0.2186(3) 0.3152(3) 0.0494(12) Uani 1 1 d . U . . .
H52 H 0.7871 0.1547 0.3411 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5565(4) 0.1830(3) 0.3467(3) 0.0436(11) Uani 1 1 d . U . . .
C54 C 0.6203(5) 0.1148(3) 0.3186(3) 0.0507(12) Uani 1 1 d . U . . .
H54 H 0.6749 0.1264 0.2859 0.061 Uiso 1 1 calc R U . . .
C55 C 0.6063(5) 0.0303(4) 0.3370(3) 0.0608(14) Uani 1 1 d . U . . .
H55 H 0.6517 -0.0147 0.3173 0.073 Uiso 1 1 calc R U . . .
C56 C 0.5276(5) 0.0123(4) 0.3833(3) 0.0637(15) Uani 1 1 d . U . . .
H56 H 0.5183 -0.0454 0.3962 0.076 Uiso 1 1 calc R U . . .
C57 C 0.4613(5) 0.0785(4) 0.4115(3) 0.0611(14) Uani 1 1 d . U . . .
H57 H 0.4058 0.0667 0.4432 0.073 Uiso 1 1 calc R U . . .
C58 C 0.4763(4) 0.1611(3) 0.3933(3) 0.0489(12) Uani 1 1 d . U . . .
H58 H 0.4301 0.2056 0.4132 0.059 Uiso 1 1 calc R U . . .
C59 C 0.8181(4) 0.5611(3) 0.3138(3) 0.0410(10) Uani 1 1 d . U . . .
C60 C 0.8614(4) 0.5069(4) 0.3814(3) 0.0648(16) Uani 1 1 d . U . . .
H60 H 0.8174 0.4886 0.4210 0.078 Uiso 1 1 calc R U . . .
C62 C 1.0376(4) 0.5008(4) 0.3370(3) 0.0481(11) Uani 1 1 d . U . . .
C63 C 1.1565(4) 0.4712(4) 0.3502(3) 0.0670(15) Uani 1 1 d D U . . .
C67 C 0.9893(5) 0.5538(5) 0.2695(3) 0.0681(17) Uani 1 1 d . U . . .
H67 H 1.0324 0.5711 0.2290 0.082 Uiso 1 1 calc R U . . .
C68 C 0.8822(4) 0.5831(5) 0.2574(3) 0.0659(17) Uani 1 1 d . U . . .
H68 H 0.8530 0.6188 0.2092 0.079 Uiso 1 1 calc R U . . .
Fe1 Fe 0.63439(6) 0.82879(5) 0.21225(4) 0.03770(19) Uani 1 1 d . U . . .
Fe2 Fe 0.56335(5) 0.49496(4) 0.24467(4) 0.03209(17) Uani 1 1 d . U . . .
N1 N 0.6270(3) 0.9690(2) 0.1795(2) 0.0367(8) Uani 1 1 d . U . . .
N2 N 0.5102(3) 0.8627(2) 0.2818(2) 0.0384(8) Uani 1 1 d . U . . .
N3 N 0.4207(3) 0.9392(2) 0.2550(2) 0.0363(8) Uani 1 1 d . U . . .
N4 N 0.5145(3) 0.8848(3) 0.1302(2) 0.0430(9) Uani 1 1 d . U . . .
N5 N 0.4290(3) 0.9646(3) 0.1214(2) 0.0411(9) Uani 1 1 d . U . . .
N6 N 0.7487(3) 0.8031(3) 0.2903(2) 0.0440(9) Uani 1 1 d . U . . .
N7 N 0.8339(3) 0.8314(3) 0.2687(2) 0.0439(9) Uani 1 1 d . U . . .
N8 N 0.7602(3) 0.8197(3) 0.1340(2) 0.0433(9) Uani 1 1 d . U . . .
N9 N 0.8444(3) 0.8426(3) 0.1392(2) 0.0465(9) Uani 1 1 d . U . . .
N10 N 0.6490(3) 0.7020(3) 0.2403(2) 0.0382(8) Uani 1 1 d . U . . .
N11 N 0.4745(3) 0.4387(2) 0.20627(18) 0.0317(7) Uani 1 1 d . U . . .
N12 N 0.4277(3) 0.6153(2) 0.22382(19) 0.0343(8) Uani 1 1 d . U . . .
N13 N 0.3733(3) 0.6549(2) 0.15896(19) 0.0347(8) Uani 1 1 d . U . . .
N14 N 0.5967(3) 0.5542(2) 0.1339(2) 0.0357(8) Uani 1 1 d . U . . .
N15 N 0.5189(3) 0.5989(2) 0.08065(19) 0.0334(8) Uani 1 1 d . U . . .
N16 N 0.5153(3) 0.4288(2) 0.34926(19) 0.0359(8) Uani 1 1 d . U . . .
N17 N 0.5263(3) 0.3375(2) 0.37284(19) 0.0373(8) Uani 1 1 d . U . . .
N18 N 0.6917(3) 0.3679(2) 0.2621(2) 0.0366(8) Uani 1 1 d . U . . .
N19 N 0.6785(3) 0.2852(2) 0.2961(2) 0.0384(8) Uani 1 1 d . U . . .
O1 O 0.6317(3) 0.6027(2) 0.37057(18) 0.0474(8) Uani 1 1 d . U . . .
O2 O 0.6578(3) 0.5389(2) 0.27336(18) 0.0452(8) Uani 1 1 d . U . . .
S1 S 0.67761(9) 0.60734(8) 0.29865(6) 0.0395(3) Uani 1 1 d . U . . .
C61 C 0.9704(4) 0.4777(4) 0.3933(3) 0.0655(17) Uani 1 1 d . U . . .
H61 H 0.9993 0.4410 0.4414 0.079 Uiso 1 1 calc R U . . .
C80A C 0.8733(7) 0.1877(8) 0.5750(6) 0.093(2) Uani 0.789(18) 1 d D U P A 1
H80A H 0.9233 0.1266 0.5947 0.112 Uiso 0.789(18) 1 calc R U P A 1
C75A C 0.8435(7) 0.2245(7) 0.5022(6) 0.093(2) Uani 0.789(18) 1 d D U P A 1
H75A H 0.8729 0.1886 0.4717 0.112 Uiso 0.789(18) 1 calc R U P A 1
C76A C 0.7711(7) 0.3136(8) 0.4729(5) 0.0905(19) Uani 0.789(18) 1 d D U P A 1
H76A H 0.7508 0.3387 0.4224 0.109 Uiso 0.789(18) 1 calc R U P A 1
C79A C 0.8305(8) 0.2395(8) 0.6200(5) 0.0892(19) Uani 0.789(18) 1 d D U P A 1
H79A H 0.8505 0.2140 0.6705 0.107 Uiso 0.789(18) 1 calc R U P A 1
C77A C 0.7280(7) 0.3661(7) 0.5174(5) 0.0862(18) Uani 0.789(18) 1 d D U P A 1
H77A H 0.6781 0.4273 0.4977 0.103 Uiso 0.789(18) 1 calc R U P A 1
C78A C 0.7582(8) 0.3289(8) 0.5907(5) 0.0857(19) Uani 0.789(18) 1 d D U P A 1
H78A H 0.7293 0.3649 0.6212 0.103 Uiso 0.789(18) 1 calc R U P A 1
C80B C 0.873(2) 0.157(2) 0.5625(19) 0.092(2) Uani 0.211(18) 1 d D U P A 2
H80B H 0.9138 0.0939 0.5724 0.110 Uiso 0.211(18) 1 calc R U P A 2
C79B C 0.863(3) 0.196(3) 0.6158(15) 0.091(2) Uani 0.211(18) 1 d D U P A 2
H79B H 0.8977 0.1591 0.6621 0.109 Uiso 0.211(18) 1 calc R U P A 2
C78B C 0.803(3) 0.289(3) 0.6020(17) 0.089(2) Uani 0.211(18) 1 d D U P A 2
H78B H 0.7971 0.3154 0.6387 0.107 Uiso 0.211(18) 1 calc R U P A 2
C76B C 0.762(2) 0.305(2) 0.4806(15) 0.090(2) Uani 0.211(18) 1 d D U P A 2
H76B H 0.7270 0.3420 0.4342 0.108 Uiso 0.211(18) 1 calc R U P A 2
C77B C 0.752(2) 0.344(2) 0.5340(19) 0.089(2) Uani 0.211(18) 1 d D U P A 2
H77B H 0.7112 0.4073 0.5241 0.106 Uiso 0.211(18) 1 calc R U P A 2
C75B C 0.822(3) 0.212(2) 0.4949(18) 0.092(2) Uani 0.211(18) 1 d D U P A 2
H75B H 0.8280 0.1857 0.4583 0.110 Uiso 0.211(18) 1 calc R U P A 2
C64A C 1.2168(19) 0.5176(17) 0.2895(12) 0.076(4) Uani 0.42(2) 1 d D U P B 1
H64A H 1.2920 0.4928 0.3040 0.114 Uiso 0.42(2) 1 calc R U P B 1
H64B H 1.1881 0.5844 0.2795 0.114 Uiso 0.42(2) 1 calc R U P B 1
H64C H 1.2098 0.5059 0.2451 0.114 Uiso 0.42(2) 1 calc R U P B 1
C66A C 1.2069(17) 0.3656(10) 0.3681(18) 0.093(4) Uani 0.42(2) 1 d D U P B 1
H66A H 1.2834 0.3452 0.3768 0.140 Uiso 0.42(2) 1 calc R U P B 1
H66B H 1.1944 0.3506 0.3268 0.140 Uiso 0.42(2) 1 calc R U P B 1
H66C H 1.1747 0.3340 0.4122 0.140 Uiso 0.42(2) 1 calc R U P B 1
C65A C 1.1693(19) 0.4891(18) 0.4211(9) 0.077(4) Uani 0.42(2) 1 d D U P B 1
H65A H 1.2449 0.4708 0.4317 0.115 Uiso 0.42(2) 1 calc R U P B 1
H65B H 1.1374 0.4528 0.4624 0.115 Uiso 0.42(2) 1 calc R U P B 1
H65C H 1.1335 0.5551 0.4134 0.115 Uiso 0.42(2) 1 calc R U P B 1
C66B C 1.2132(11) 0.3866(11) 0.3256(12) 0.090(4) Uani 0.58(2) 1 d D U P B 2
H66D H 1.2900 0.3657 0.3335 0.135 Uiso 0.58(2) 1 calc R U P B 2
H66E H 1.1978 0.4043 0.2735 0.135 Uiso 0.58(2) 1 calc R U P B 2
H66F H 1.1876 0.3363 0.3544 0.135 Uiso 0.58(2) 1 calc R U P B 2
C64B C 1.1952(14) 0.5470(12) 0.2947(9) 0.079(4) Uani 0.58(2) 1 d D U P B 2
H64D H 1.2716 0.5294 0.3022 0.118 Uiso 0.58(2) 1 calc R U P B 2
H64E H 1.1572 0.6060 0.3022 0.118 Uiso 0.58(2) 1 calc R U P B 2
H64F H 1.1813 0.5536 0.2447 0.118 Uiso 0.58(2) 1 calc R U P B 2
C65B C 1.1894(14) 0.4486(14) 0.4275(7) 0.083(4) Uani 0.58(2) 1 d D U P B 2
H65D H 1.2667 0.4302 0.4306 0.125 Uiso 0.58(2) 1 calc R U P B 2
H65E H 1.1677 0.3976 0.4606 0.125 Uiso 0.58(2) 1 calc R U P B 2
H65F H 1.1553 0.5032 0.4418 0.125 Uiso 0.58(2) 1 calc R U P B 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 366 96 ' '
2 0.000 0.500 1.000 157 48 ' '
3 0.097 0.762 0.208 7 1 ' '
4 0.903 0.238 0.792 7 0 ' '
_platon_squeeze_details          
;
;


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N5 1.576(7) . ?
B1 N3 1.580(6) . ?
B1 C12 1.609(7) . ?
B1 C1 1.633(7) . ?
B2 N7 1.561(7) . ?
B2 N9 1.596(7) . ?
B2 C24 1.614(7) . ?
B2 C5 1.623(7) . ?
B3 N15 1.581(6) . ?
B3 N13 1.583(6) . ?
B3 C41 1.599(7) . ?
B3 C34 1.633(6) . ?
B4 N19 1.579(7) . ?
B4 N17 1.584(6) . ?
B4 C53 1.613(7) . ?
B4 C30 1.633(7) . ?
C1 N1 1.369(6) . ?
C1 C2 1.383(6) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.369(5) . ?
C6 N3 1.350(6) . ?
C6 C7 1.358(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 N2 1.342(5) . ?
C8 H8 0.9500 . ?
C9 N5 1.340(6) . ?
C9 C10 1.354(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(8) . ?
C10 H10 0.9500 . ?
C11 N4 1.340(6) . ?
C11 H11 0.9500 . ?
C12 C17 1.400(7) . ?
C12 C13 1.406(7) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N6 1.338(6) . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(7) . ?
C19 H19 0.9500 . ?
C20 N7 1.339(6) . ?
C20 H20 0.9500 . ?
C21 N8 1.340(6) . ?
C21 C22 1.392(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(8) . ?
C22 H22 0.9500 . ?
C23 N9 1.332(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(8) . ?
C24 C29 1.409(8) . ?
C25 C26 1.388(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.350(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N11 1.365(5) . ?
C30 C31 1.397(6) . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 N11 1.353(5) . ?
C35 N12 1.341(6) . ?
C35 C36 1.383(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(7) . ?
C36 H36 0.9500 . ?
C37 N13 1.360(6) . ?
C37 H37 0.9500 . ?
C38 N14 1.340(5) . ?
C38 C39 1.368(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(6) . ?
C39 H39 0.9500 . ?
C40 N15 1.345(5) . ?
C40 H40 0.9500 . ?
C41 C46 1.400(6) . ?
C41 C42 1.407(6) . ?
C42 C43 1.391(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N16 1.339(6) . ?
C47 C48 1.385(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 N17 1.345(6) . ?
C49 H49 0.9500 . ?
C50 N18 1.321(6) . ?
C50 C51 1.386(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.365(7) . ?
C51 H51 0.9500 . ?
C52 N19 1.341(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(7) . ?
C53 C58 1.402(7) . ?
C54 C55 1.395(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C68 1.351(7) . ?
C59 C60 1.352(7) . ?
C59 S1 1.786(5) . ?
C60 C61 1.393(7) . ?
C60 H60 0.9500 . ?
C62 C67 1.369(7) . ?
C62 C61 1.381(7) . ?
C62 C63 1.525(7) . ?
C63 C64A 1.499(13) . ?
C63 C65B 1.501(11) . ?
C63 C66A 1.545(13) . ?
C63 C64B 1.547(11) . ?
C63 C66B 1.554(11) . ?
C63 C65A 1.564(13) . ?
C67 C68 1.370(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
Fe1 N10 1.909(4) . ?
Fe1 N2 2.082(4) . ?
Fe1 N4 2.119(4) . ?
Fe1 N6 2.125(4) . ?
Fe1 N1 2.144(4) . ?
Fe1 N8 2.157(4) . ?
Fe2 O2 1.913(3) . ?
Fe2 N12 2.096(3) . ?
Fe2 N16 2.097(4) . ?
Fe2 N14 2.102(4) . ?
Fe2 N11 2.112(4) . ?
Fe2 N18 2.119(4) . ?
N2 N3 1.371(5) . ?
N4 N5 1.368(5) . ?
N6 N7 1.370(5) . ?
N8 N9 1.355(5) . ?
N10 S1 1.504(4) . ?
N12 N13 1.357(5) . ?
N14 N15 1.365(5) . ?
N16 N17 1.367(5) . ?
N18 N19 1.359(5) . ?
O1 S1 1.460(3) . ?
O2 S1 1.512(3) . ?
C61 H61 0.9500 . ?
C80A C75A 1.374(9) . ?
C80A C79A 1.387(9) . ?
C80A H80A 0.9500 . ?
C75A C76A 1.383(9) . ?
C75A H75A 0.9500 . ?
C76A C77A 1.390(9) . ?
C76A H76A 0.9500 . ?
C79A C78A 1.387(9) . ?
C79A H79A 0.9500 . ?
C77A C78A 1.383(9) . ?
C77A H77A 0.9500 . ?
C78A H78A 0.9500 . ?
C80B C75B 1.387(13) . ?
C80B C79B 1.389(13) . ?
C80B H80B 0.9500 . ?
C79B C78B 1.388(13) . ?
C79B H79B 0.9500 . ?
C78B C77B 1.393(13) . ?
C78B H78B 0.9500 . ?
C76B C75B 1.388(13) . ?
C76B C77B 1.392(13) . ?
C76B H76B 0.9500 . ?
C77B H77B 0.9500 . ?
C75B H75B 0.9500 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 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
N5 B1 N3 104.3(4) . . ?
N5 B1 C12 117.9(4) . . ?
N3 B1 C12 107.5(4) . . ?
N5 B1 C1 106.1(4) . . ?
N3 B1 C1 110.4(4) . . ?
C12 B1 C1 110.4(4) . . ?
N7 B2 N9 102.9(4) . . ?
N7 B2 C24 110.9(4) . . ?
N9 B2 C24 113.5(4) . . ?
N7 B2 C5 111.0(4) . . ?
N9 B2 C5 108.0(4) . . ?
C24 B2 C5 110.4(4) . . ?
N15 B3 N13 102.6(3) . . ?
N15 B3 C41 110.6(3) . . ?
N13 B3 C41 114.2(4) . . ?
N15 B3 C34 108.4(3) . . ?
N13 B3 C34 109.9(3) . . ?
C41 B3 C34 110.7(4) . . ?
N19 B4 N17 103.6(4) . . ?
N19 B4 C53 112.8(4) . . ?
N17 B4 C53 113.8(4) . . ?
N19 B4 C30 109.2(4) . . ?
N17 B4 C30 107.9(4) . . ?
C53 B4 C30 109.3(4) . . ?
N1 C1 C2 118.5(4) . . ?
N1 C1 B1 120.3(4) . . ?
C2 C1 B1 121.0(4) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 118.9(4) . . ?
N1 C5 B2 120.2(4) . . ?
C4 C5 B2 120.8(4) . . ?
N3 C6 C7 109.5(4) . . ?
N3 C6 H6 125.3 . . ?
C7 C6 H6 125.3 . . ?
C6 C7 C8 105.5(4) . . ?
C6 C7 H7 127.2 . . ?
C8 C7 H7 127.2 . . ?
N2 C8 C7 110.0(4) . . ?
N2 C8 H8 125.0 . . ?
C7 C8 H8 125.0 . . ?
N5 C9 C10 110.3(5) . . ?
N5 C9 H9 124.8 . . ?
C10 C9 H9 124.8 . . ?
C9 C10 C11 104.4(5) . . ?
C9 C10 H10 127.8 . . ?
C11 C10 H10 127.8 . . ?
N4 C11 C10 110.0(5) . . ?
N4 C11 H11 125.0 . . ?
C10 C11 H11 125.0 . . ?
C17 C12 C13 114.1(5) . . ?
C17 C12 B1 127.8(5) . . ?
C13 C12 B1 117.8(4) . . ?
C14 C13 C12 123.5(5) . . ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 118.8(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.7(6) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 122.4(6) . . ?
C16 C17 H17 118.8 . . ?
C12 C17 H17 118.8 . . ?
N6 C18 C19 111.1(5) . . ?
N6 C18 H18 124.4 . . ?
C19 C18 H18 124.4 . . ?
C20 C19 C18 104.6(5) . . ?
C20 C19 H19 127.7 . . ?
C18 C19 H19 127.7 . . ?
N7 C20 C19 109.7(5) . . ?
N7 C20 H20 125.2 . . ?
C19 C20 H20 125.2 . . ?
N8 C21 C22 109.5(5) . . ?
N8 C21 H21 125.2 . . ?
C22 C21 H21 125.2 . . ?
C23 C22 C21 104.7(5) . . ?
C23 C22 H22 127.6 . . ?
C21 C22 H22 127.6 . . ?
N9 C23 C22 109.0(5) . . ?
N9 C23 H23 125.5 . . ?
C22 C23 H23 125.5 . . ?
C25 C24 C29 115.0(5) . . ?
C25 C24 B2 118.9(5) . . ?
C29 C24 B2 125.3(5) . . ?
C26 C25 C24 122.5(7) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C25 120.5(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 118.9(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 121.7(7) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
N11 C30 C31 118.0(4) . . ?
N11 C30 B4 121.2(4) . . ?
C31 C30 B4 120.7(4) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N11 C34 C33 119.0(4) . . ?
N11 C34 B3 120.5(4) . . ?
C33 C34 B3 120.5(4) . . ?
N12 C35 C36 110.5(4) . . ?
N12 C35 H35 124.7 . . ?
C36 C35 H35 124.7 . . ?
C37 C36 C35 104.7(4) . . ?
C37 C36 H36 127.6 . . ?
C35 C36 H36 127.6 . . ?
N13 C37 C36 109.4(4) . . ?
N13 C37 H37 125.3 . . ?
C36 C37 H37 125.3 . . ?
N14 C38 C39 110.7(4) . . ?
N14 C38 H38 124.6 . . ?
C39 C38 H38 124.6 . . ?
C38 C39 C40 104.8(4) . . ?
C38 C39 H39 127.6 . . ?
C40 C39 H39 127.6 . . ?
N15 C40 C39 109.6(4) . . ?
N15 C40 H40 125.2 . . ?
C39 C40 H40 125.2 . . ?
C46 C41 C42 114.5(4) . . ?
C46 C41 B3 120.1(4) . . ?
C42 C41 B3 125.0(4) . . ?
C43 C42 C41 122.9(4) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 C42 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 118.8(5) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 123.0(4) . . ?
C45 C46 H46 118.5 . . ?
C41 C46 H46 118.5 . . ?
N16 C47 C48 110.3(4) . . ?
N16 C47 H47 124.9 . . ?
C48 C47 H47 124.9 . . ?
C49 C48 C47 104.7(4) . . ?
C49 C48 H48 127.7 . . ?
C47 C48 H48 127.7 . . ?
N17 C49 C48 109.3(4) . . ?
N17 C49 H49 125.3 . . ?
C48 C49 H49 125.3 . . ?
N18 C50 C51 110.1(4) . . ?
N18 C50 H50 124.9 . . ?
C51 C50 H50 124.9 . . ?
C52 C51 C50 104.9(5) . . ?
C52 C51 H51 127.6 . . ?
C50 C51 H51 127.6 . . ?
N19 C52 C51 109.0(4) . . ?
N19 C52 H52 125.5 . . ?
C51 C52 H52 125.5 . . ?
C54 C53 C58 115.2(5) . . ?
C54 C53 B4 121.4(4) . . ?
C58 C53 B4 122.5(4) . . ?
C55 C54 C53 122.3(5) . . ?
C55 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C56 C55 C54 120.1(6) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 119.6(5) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 119.8(6) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C53 123.1(5) . . ?
C57 C58 H58 118.5 . . ?
C53 C58 H58 118.5 . . ?
C68 C59 C60 119.2(5) . . ?
C68 C59 S1 119.6(4) . . ?
C60 C59 S1 121.1(4) . . ?
C59 C60 C61 120.2(5) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C67 C62 C61 115.2(5) . . ?
C67 C62 C63 122.9(5) . . ?
C61 C62 C63 121.9(5) . . ?
C64A C63 C62 116.8(11) . . ?
C65B C63 C62 115.4(8) . . ?
C64A C63 C66A 108.7(12) . . ?
C62 C63 C66A 108.2(10) . . ?
C65B C63 C64B 111.8(11) . . ?
C62 C63 C64B 108.0(8) . . ?
C65B C63 C66B 110.2(9) . . ?
C62 C63 C66B 107.5(7) . . ?
C64B C63 C66B 103.2(9) . . ?
C64A C63 C65A 109.2(15) . . ?
C62 C63 C65A 106.7(10) . . ?
C66A C63 C65A 106.7(12) . . ?
C62 C67 C68 123.4(5) . . ?
C62 C67 H67 118.3 . . ?
C68 C67 H67 118.3 . . ?
C59 C68 C67 120.1(5) . . ?
C59 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
N10 Fe1 N2 96.23(15) . . ?
N10 Fe1 N4 97.62(16) . . ?
N2 Fe1 N4 85.56(15) . . ?
N10 Fe1 N6 94.69(16) . . ?
N2 Fe1 N6 91.65(16) . . ?
N4 Fe1 N6 167.60(15) . . ?
N10 Fe1 N1 176.88(15) . . ?
N2 Fe1 N1 86.47(14) . . ?
N4 Fe1 N1 84.12(15) . . ?
N6 Fe1 N1 83.66(14) . . ?
N10 Fe1 N8 94.19(15) . . ?
N2 Fe1 N8 169.58(15) . . ?
N4 Fe1 N8 92.93(15) . . ?
N6 Fe1 N8 87.63(16) . . ?
N1 Fe1 N8 83.12(14) . . ?
O2 Fe2 N12 97.97(14) . . ?
O2 Fe2 N16 98.52(14) . . ?
N12 Fe2 N16 94.04(14) . . ?
O2 Fe2 N14 90.15(14) . . ?
N12 Fe2 N14 84.90(14) . . ?
N16 Fe2 N14 171.32(15) . . ?
O2 Fe2 N11 173.13(14) . . ?
N12 Fe2 N11 87.32(14) . . ?
N16 Fe2 N11 85.42(14) . . ?
N14 Fe2 N11 85.92(14) . . ?
O2 Fe2 N18 87.58(14) . . ?
N12 Fe2 N18 174.44(15) . . ?
N16 Fe2 N18 85.46(14) . . ?
N14 Fe2 N18 94.76(14) . . ?
N11 Fe2 N18 87.12(14) . . ?
C5 N1 C1 121.9(4) . . ?
C5 N1 Fe1 119.2(3) . . ?
C1 N1 Fe1 118.9(3) . . ?
C8 N2 N3 106.8(4) . . ?
C8 N2 Fe1 129.3(3) . . ?
N3 N2 Fe1 120.2(3) . . ?
C6 N3 N2 108.1(4) . . ?
C6 N3 B1 131.5(4) . . ?
N2 N3 B1 120.1(3) . . ?
C11 N4 N5 106.6(4) . . ?
C11 N4 Fe1 129.7(4) . . ?
N5 N4 Fe1 123.7(3) . . ?
C9 N5 N4 108.6(4) . . ?
C9 N5 B1 135.0(4) . . ?
N4 N5 B1 116.4(4) . . ?
C18 N6 N7 105.8(4) . . ?
C18 N6 Fe1 130.7(3) . . ?
N7 N6 Fe1 120.8(3) . . ?
C20 N7 N6 108.8(4) . . ?
C20 N7 B2 132.1(4) . . ?
N6 N7 B2 118.9(4) . . ?
C21 N8 N9 107.4(4) . . ?
C21 N8 Fe1 127.8(3) . . ?
N9 N8 Fe1 121.0(3) . . ?
C23 N9 N8 109.3(4) . . ?
C23 N9 B2 132.8(4) . . ?
N8 N9 B2 117.6(4) . . ?
S1 N10 Fe1 148.6(3) . . ?
C34 N11 C30 122.8(4) . . ?
C34 N11 Fe2 118.9(3) . . ?
C30 N11 Fe2 118.3(3) . . ?
C35 N12 N13 107.0(4) . . ?
C35 N12 Fe2 128.1(3) . . ?
N13 N12 Fe2 121.2(3) . . ?
N12 N13 C37 108.3(4) . . ?
N12 N13 B3 118.5(3) . . ?
C37 N13 B3 131.9(4) . . ?
C38 N14 N15 106.8(3) . . ?
C38 N14 Fe2 130.1(3) . . ?
N15 N14 Fe2 121.6(3) . . ?
C40 N15 N14 108.1(3) . . ?
C40 N15 B3 133.1(4) . . ?
N14 N15 B3 118.0(3) . . ?
C47 N16 N17 107.2(4) . . ?
C47 N16 Fe2 130.1(3) . . ?
N17 N16 Fe2 121.4(3) . . ?
C49 N17 N16 108.5(4) . . ?
C49 N17 B4 133.0(4) . . ?
N16 N17 B4 118.4(3) . . ?
C50 N18 N19 107.3(4) . . ?
C50 N18 Fe2 129.3(3) . . ?
N19 N18 Fe2 121.6(3) . . ?
C52 N19 N18 108.6(4) . . ?
C52 N19 B4 132.5(4) . . ?
N18 N19 B4 118.2(3) . . ?
S1 O2 Fe2 151.0(2) . . ?
O1 S1 N10 116.4(2) . . ?
O1 S1 O2 110.1(2) . . ?
N10 S1 O2 112.3(2) . . ?
O1 S1 C59 105.5(2) . . ?
N10 S1 C59 108.2(2) . . ?
O2 S1 C59 103.2(2) . . ?
C62 C61 C60 121.8(5) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C75A C80A C79A 120.2(8) . . ?
C75A C80A H80A 119.9 . . ?
C79A C80A H80A 119.9 . . ?
C80A C75A C76A 120.5(8) . . ?
C80A C75A H75A 119.8 . . ?
C76A C75A H75A 119.8 . . ?
C75A C76A C77A 119.8(7) . . ?
C75A C76A H76A 120.1 . . ?
C77A C76A H76A 120.1 . . ?
C78A C79A C80A 119.5(7) . . ?
C78A C79A H79A 120.3 . . ?
C80A C79A H79A 120.3 . . ?
C78A C77A C76A 119.6(6) . . ?
C78A C77A H77A 120.2 . . ?
C76A C77A H77A 120.2 . . ?
C77A C78A C79A 120.5(6) . . ?
C77A C78A H78A 119.8 . . ?
C79A C78A H78A 119.8 . . ?
C75B C80B C79B 120(2) . . ?
C75B C80B H80B 120.2 . . ?
C79B C80B H80B 120.2 . . ?
C78B C79B C80B 120.8(14) . . ?
C78B C79B H79B 119.6 . . ?
C80B C79B H79B 119.6 . . ?
C79B C78B C77B 119.5(11) . . ?
C79B C78B H78B 120.2 . . ?
C77B C78B H78B 120.2 . . ?
C75B C76B C77B 120.2(14) . . ?
C75B C76B H76B 119.9 . . ?
C77B C76B H76B 119.9 . . ?
C76B C77B C78B 119.9(11) . . ?
C76B C77B H77B 120.1 . . ?
C78B C77B H77B 120.1 . . ?
C80B C75B C76B 120(2) . . ?
C80B C75B H75B 119.9 . . ?
C76B C75B H75B 119.9 . . ?
C63 C64A H64A 109.5 . . ?
C63 C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63 C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63 C66A H66A 109.5 . . ?
C63 C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C63 C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C63 C65A H65A 109.5 . . ?
C63 C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63 C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C63 C66B H66D 109.5 . . ?
C63 C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C63 C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C63 C64B H64D 109.5 . . ?
C63 C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63 C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63 C65B H65D 109.5 . . ?
C63 C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63 C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 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
N5 B1 C1 N1 -58.6(5) . . . . ?
N3 B1 C1 N1 53.9(5) . . . . ?
C12 B1 C1 N1 172.6(4) . . . . ?
N5 B1 C1 C2 116.0(5) . . . . ?
N3 B1 C1 C2 -131.5(4) . . . . ?
C12 B1 C1 C2 -12.8(6) . . . . ?
N1 C1 C2 C3 -1.5(7) . . . . ?
B1 C1 C2 C3 -176.2(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 N1 1.6(7) . . . . ?
C3 C4 C5 B2 -176.9(5) . . . . ?
N7 B2 C5 N1 -51.4(6) . . . . ?
N9 B2 C5 N1 60.7(5) . . . . ?
C24 B2 C5 N1 -174.7(4) . . . . ?
N7 B2 C5 C4 127.1(5) . . . . ?
N9 B2 C5 C4 -120.8(5) . . . . ?
C24 B2 C5 C4 3.8(7) . . . . ?
N3 C6 C7 C8 -1.6(6) . . . . ?
C6 C7 C8 N2 1.0(6) . . . . ?
N5 C9 C10 C11 1.3(6) . . . . ?
C9 C10 C11 N4 -0.8(6) . . . . ?
N5 B1 C12 C17 -24.3(7) . . . . ?
N3 B1 C12 C17 -141.8(5) . . . . ?
C1 B1 C12 C17 97.8(6) . . . . ?
N5 B1 C12 C13 162.0(4) . . . . ?
N3 B1 C12 C13 44.6(6) . . . . ?
C1 B1 C12 C13 -75.8(5) . . . . ?
C17 C12 C13 C14 5.2(8) . . . . ?
B1 C12 C13 C14 179.7(5) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C13 C14 C15 C16 -3.0(9) . . . . ?
C14 C15 C16 C17 3.4(9) . . . . ?
C15 C16 C17 C12 0.6(9) . . . . ?
C13 C12 C17 C16 -4.7(7) . . . . ?
B1 C12 C17 C16 -178.5(5) . . . . ?
N6 C18 C19 C20 0.5(7) . . . . ?
C18 C19 C20 N7 0.3(7) . . . . ?
N8 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 N9 -1.1(7) . . . . ?
N7 B2 C24 C25 -45.9(7) . . . . ?
N9 B2 C24 C25 -161.1(5) . . . . ?
C5 B2 C24 C25 77.5(6) . . . . ?
N7 B2 C24 C29 144.3(5) . . . . ?
N9 B2 C24 C29 29.1(7) . . . . ?
C5 B2 C24 C29 -92.3(6) . . . . ?
C29 C24 C25 C26 -2.3(9) . . . . ?
B2 C24 C25 C26 -173.2(6) . . . . ?
C24 C25 C26 C27 0.0(11) . . . . ?
C25 C26 C27 C28 2.6(12) . . . . ?
C26 C27 C28 C29 -2.7(12) . . . . ?
C27 C28 C29 C24 0.2(11) . . . . ?
C25 C24 C29 C28 2.3(9) . . . . ?
B2 C24 C29 C28 172.4(6) . . . . ?
N19 B4 C30 N11 -57.0(5) . . . . ?
N17 B4 C30 N11 55.0(5) . . . . ?
C53 B4 C30 N11 179.2(4) . . . . ?
N19 B4 C30 C31 126.5(4) . . . . ?
N17 B4 C30 C31 -121.5(4) . . . . ?
C53 B4 C30 C31 2.7(6) . . . . ?
N11 C30 C31 C32 0.3(6) . . . . ?
B4 C30 C31 C32 176.9(4) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 N11 -0.4(6) . . . . ?
C32 C33 C34 B3 178.0(4) . . . . ?
N15 B3 C34 N11 54.6(5) . . . . ?
N13 B3 C34 N11 -56.8(5) . . . . ?
C41 B3 C34 N11 176.1(4) . . . . ?
N15 B3 C34 C33 -123.8(4) . . . . ?
N13 B3 C34 C33 124.8(4) . . . . ?
C41 B3 C34 C33 -2.2(5) . . . . ?
N12 C35 C36 C37 -1.7(6) . . . . ?
C35 C36 C37 N13 2.6(6) . . . . ?
N14 C38 C39 C40 1.7(5) . . . . ?
C38 C39 C40 N15 -1.4(5) . . . . ?
N15 B3 C41 C46 45.4(5) . . . . ?
N13 B3 C41 C46 160.5(4) . . . . ?
C34 B3 C41 C46 -74.9(5) . . . . ?
N15 B3 C41 C42 -143.0(4) . . . . ?
N13 B3 C41 C42 -27.9(6) . . . . ?
C34 B3 C41 C42 96.7(5) . . . . ?
C46 C41 C42 C43 -5.1(7) . . . . ?
B3 C41 C42 C43 -177.1(4) . . . . ?
C41 C42 C43 C44 3.6(8) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C43 C44 C45 C46 -1.4(7) . . . . ?
C44 C45 C46 C41 -0.4(7) . . . . ?
C42 C41 C46 C45 3.4(6) . . . . ?
B3 C41 C46 C45 175.9(4) . . . . ?
N16 C47 C48 C49 1.8(6) . . . . ?
C47 C48 C49 N17 -2.0(6) . . . . ?
N18 C50 C51 C52 -2.0(6) . . . . ?
C50 C51 C52 N19 2.5(6) . . . . ?
N19 B4 C53 C54 -37.2(6) . . . . ?
N17 B4 C53 C54 -154.8(4) . . . . ?
C30 B4 C53 C54 84.5(6) . . . . ?
N19 B4 C53 C58 154.2(4) . . . . ?
N17 B4 C53 C58 36.5(7) . . . . ?
C30 B4 C53 C58 -84.2(5) . . . . ?
C58 C53 C54 C55 -1.3(7) . . . . ?
B4 C53 C54 C55 -170.8(5) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C54 C55 C56 C57 0.4(9) . . . . ?
C55 C56 C57 C58 -0.8(9) . . . . ?
C56 C57 C58 C53 0.1(9) . . . . ?
C54 C53 C58 C57 0.9(8) . . . . ?
B4 C53 C58 C57 170.3(5) . . . . ?
C68 C59 C60 C61 3.1(10) . . . . ?
S1 C59 C60 C61 -174.7(5) . . . . ?
C67 C62 C63 C64A 11.8(15) . . . . ?
C61 C62 C63 C64A -166.6(13) . . . . ?
C67 C62 C63 C65B 156.2(10) . . . . ?
C61 C62 C63 C65B -22.1(12) . . . . ?
C67 C62 C63 C66A -111.3(14) . . . . ?
C61 C62 C63 C66A 70.4(14) . . . . ?
C67 C62 C63 C64B 30.2(11) . . . . ?
C61 C62 C63 C64B -148.1(10) . . . . ?
C67 C62 C63 C66B -80.5(11) . . . . ?
C61 C62 C63 C66B 101.2(11) . . . . ?
C67 C62 C63 C65A 134.2(12) . . . . ?
C61 C62 C63 C65A -44.1(12) . . . . ?
C61 C62 C67 C68 0.4(10) . . . . ?
C63 C62 C67 C68 -178.0(6) . . . . ?
C60 C59 C68 C67 -2.8(10) . . . . ?
S1 C59 C68 C67 175.0(5) . . . . ?
C62 C67 C68 C59 1.1(11) . . . . ?
C4 C5 N1 C1 -2.9(7) . . . . ?
B2 C5 N1 C1 175.5(4) . . . . ?
C4 C5 N1 Fe1 176.3(3) . . . . ?
B2 C5 N1 Fe1 -5.2(6) . . . . ?
C2 C1 N1 C5 2.9(6) . . . . ?
B1 C1 N1 C5 177.6(4) . . . . ?
C2 C1 N1 Fe1 -176.4(3) . . . . ?
B1 C1 N1 Fe1 -1.6(5) . . . . ?
C7 C8 N2 N3 0.0(5) . . . . ?
C7 C8 N2 Fe1 -157.9(3) . . . . ?
C7 C6 N3 N2 1.7(5) . . . . ?
C7 C6 N3 B1 174.5(4) . . . . ?
C8 N2 N3 C6 -1.0(5) . . . . ?
Fe1 N2 N3 C6 159.3(3) . . . . ?
C8 N2 N3 B1 -174.8(4) . . . . ?
Fe1 N2 N3 B1 -14.4(5) . . . . ?
N5 B1 N3 C6 -103.3(5) . . . . ?
C12 B1 N3 C6 22.6(7) . . . . ?
C1 B1 N3 C6 143.1(5) . . . . ?
N5 B1 N3 N2 68.7(5) . . . . ?
C12 B1 N3 N2 -165.3(4) . . . . ?
C1 B1 N3 N2 -44.9(5) . . . . ?
C10 C11 N4 N5 0.1(6) . . . . ?
C10 C11 N4 Fe1 -179.9(3) . . . . ?
C10 C9 N5 N4 -1.3(6) . . . . ?
C10 C9 N5 B1 -179.2(5) . . . . ?
C11 N4 N5 C9 0.7(5) . . . . ?
Fe1 N4 N5 C9 -179.3(3) . . . . ?
C11 N4 N5 B1 179.1(4) . . . . ?
Fe1 N4 N5 B1 -1.0(5) . . . . ?
N3 B1 N5 C9 120.1(5) . . . . ?
C12 B1 N5 C9 1.0(7) . . . . ?
C1 B1 N5 C9 -123.3(5) . . . . ?
N3 B1 N5 N4 -57.6(5) . . . . ?
C12 B1 N5 N4 -176.8(4) . . . . ?
C1 B1 N5 N4 59.0(5) . . . . ?
C19 C18 N6 N7 -1.1(6) . . . . ?
C19 C18 N6 Fe1 159.9(4) . . . . ?
C19 C20 N7 N6 -1.0(6) . . . . ?
C19 C20 N7 B2 -176.2(5) . . . . ?
C18 N6 N7 C20 1.3(5) . . . . ?
Fe1 N6 N7 C20 -162.0(3) . . . . ?
C18 N6 N7 B2 177.2(4) . . . . ?
Fe1 N6 N7 B2 13.9(5) . . . . ?
N9 B2 N7 C20 105.6(6) . . . . ?
C24 B2 N7 C20 -16.1(8) . . . . ?
C5 B2 N7 C20 -139.2(5) . . . . ?
N9 B2 N7 N6 -69.3(5) . . . . ?
C24 B2 N7 N6 169.0(4) . . . . ?
C5 B2 N7 N6 46.0(6) . . . . ?
C22 C21 N8 N9 0.9(6) . . . . ?
C22 C21 N8 Fe1 -157.1(4) . . . . ?
C22 C23 N9 N8 1.7(6) . . . . ?
C22 C23 N9 B2 175.4(5) . . . . ?
C21 N8 N9 C23 -1.6(6) . . . . ?
Fe1 N8 N9 C23 158.2(4) . . . . ?
C21 N8 N9 B2 -176.4(4) . . . . ?
Fe1 N8 N9 B2 -16.6(5) . . . . ?
N7 B2 N9 C23 -102.7(6) . . . . ?
C24 B2 N9 C23 17.2(8) . . . . ?
C5 B2 N9 C23 139.9(5) . . . . ?
N7 B2 N9 N8 70.5(5) . . . . ?
C24 B2 N9 N8 -169.6(4) . . . . ?
C5 B2 N9 N8 -46.9(5) . . . . ?
C33 C34 N11 C30 0.9(6) . . . . ?
B3 C34 N11 C30 -177.5(4) . . . . ?
C33 C34 N11 Fe2 -178.3(3) . . . . ?
B3 C34 N11 Fe2 3.3(5) . . . . ?
C31 C30 N11 C34 -0.9(6) . . . . ?
B4 C30 N11 C34 -177.5(4) . . . . ?
C31 C30 N11 Fe2 178.3(3) . . . . ?
B4 C30 N11 Fe2 1.7(5) . . . . ?
C36 C35 N12 N13 0.1(5) . . . . ?
C36 C35 N12 Fe2 158.3(3) . . . . ?
C35 N12 N13 C37 1.5(5) . . . . ?
Fe2 N12 N13 C37 -158.5(3) . . . . ?
C35 N12 N13 B3 169.7(4) . . . . ?
Fe2 N12 N13 B3 9.7(5) . . . . ?
C36 C37 N13 N12 -2.6(5) . . . . ?
C36 C37 N13 B3 -168.6(4) . . . . ?
N15 B3 N13 N12 -66.8(4) . . . . ?
C41 B3 N13 N12 173.5(3) . . . . ?
C34 B3 N13 N12 48.4(5) . . . . ?
N15 B3 N13 C37 98.1(5) . . . . ?
C41 B3 N13 C37 -21.6(6) . . . . ?
C34 B3 N13 C37 -146.7(4) . . . . ?
C39 C38 N14 N15 -1.4(5) . . . . ?
C39 C38 N14 Fe2 -167.2(3) . . . . ?
C39 C40 N15 N14 0.6(5) . . . . ?
C39 C40 N15 B3 169.9(4) . . . . ?
C38 N14 N15 C40 0.5(5) . . . . ?
Fe2 N14 N15 C40 167.8(3) . . . . ?
C38 N14 N15 B3 -170.7(4) . . . . ?
Fe2 N14 N15 B3 -3.4(5) . . . . ?
N13 B3 N15 C40 -105.9(5) . . . . ?
C41 B3 N15 C40 16.2(7) . . . . ?
C34 B3 N15 C40 137.8(5) . . . . ?
N13 B3 N15 N14 62.6(4) . . . . ?
C41 B3 N15 N14 -175.3(3) . . . . ?
C34 B3 N15 N14 -53.7(5) . . . . ?
C48 C47 N16 N17 -0.9(5) . . . . ?
C48 C47 N16 Fe2 -167.7(3) . . . . ?
C48 C49 N17 N16 1.5(6) . . . . ?
C48 C49 N17 B4 176.6(5) . . . . ?
C47 N16 N17 C49 -0.4(5) . . . . ?
Fe2 N16 N17 C49 167.8(3) . . . . ?
C47 N16 N17 B4 -176.3(4) . . . . ?
Fe2 N16 N17 B4 -8.1(5) . . . . ?
N19 B4 N17 C49 -109.4(5) . . . . ?
C53 B4 N17 C49 13.4(7) . . . . ?
C30 B4 N17 C49 134.9(5) . . . . ?
N19 B4 N17 N16 65.3(5) . . . . ?
C53 B4 N17 N16 -171.9(4) . . . . ?
C30 B4 N17 N16 -50.5(5) . . . . ?
C51 C50 N18 N19 0.7(6) . . . . ?
C51 C50 N18 Fe2 165.7(3) . . . . ?
C51 C52 N19 N18 -2.2(6) . . . . ?
C51 C52 N19 B4 -171.8(5) . . . . ?
C50 N18 N19 C52 0.9(5) . . . . ?
Fe2 N18 N19 C52 -165.5(3) . . . . ?
C50 N18 N19 B4 172.2(4) . . . . ?
Fe2 N18 N19 B4 5.9(5) . . . . ?
N17 B4 N19 C52 105.3(5) . . . . ?
C53 B4 N19 C52 -18.2(7) . . . . ?
C30 B4 N19 C52 -139.9(5) . . . . ?
N17 B4 N19 N18 -63.5(5) . . . . ?
C53 B4 N19 N18 173.0(4) . . . . ?
C30 B4 N19 N18 51.3(5) . . . . ?
Fe1 N10 S1 O1 47.6(5) . . . . ?
Fe1 N10 S1 O2 175.8(4) . . . . ?
Fe1 N10 S1 C59 -70.9(5) . . . . ?
Fe2 O2 S1 O1 63.4(5) . . . . ?
Fe2 O2 S1 N10 -68.1(5) . . . . ?
Fe2 O2 S1 C59 175.6(4) . . . . ?
C68 C59 S1 O1 -158.1(5) . . . . ?
C60 C59 S1 O1 19.7(5) . . . . ?
C68 C59 S1 N10 -32.8(5) . . . . ?
C60 C59 S1 N10 145.0(5) . . . . ?
C68 C59 S1 O2 86.4(5) . . . . ?
C60 C59 S1 O2 -95.8(5) . . . . ?
C67 C62 C61 C60 -0.1(9) . . . . ?
C63 C62 C61 C60 178.3(6) . . . . ?
C59 C60 C61 C62 -1.6(10) . . . . ?
C79A C80A C75A C76A 0.2(6) . . . . ?
C80A C75A C76A C77A 0.0(3) . . . . ?
C75A C80A C79A C78A -0.5(8) . . . . ?
C75A C76A C77A C78A 0.1(3) . . . . ?
C76A C77A C78A C79A -0.4(6) . . . . ?
C80A C79A C78A C77A 0.6(7) . . . . ?
C75B C80B C79B C78B -0.1(9) . . . . ?
C80B C79B C78B C77B 0.1(9) . . . . ?
C75B C76B C77B C78B 0.0(3) . . . . ?
C79B C78B C77B C76B 0.0(7) . . . . ?
C79B C80B C75B C76B 0.1(7) . . . . ?
C77B C76B C75B C80B 0.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C48 H48 O1 0.95 2.47 3.391(6) 163.2 2_666
C8 H8 O1 0.95 2.35 3.131(6) 139.4 .

_refine_diff_density_max         1.564
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_B2Pz4Py
_database_code_depnum_ccdc_archive 'CCDC 1439938'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        B2Pz4Py
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H52 B4 Li2 N18 '
_chemical_formula_sum            'C58 H52 B4 Li2 N18'
_chemical_formula_weight         1058.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.1814(16)
_cell_length_b                   21.881(3)
_cell_length_c                   16.8907(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.199(6)
_cell_angle_gamma                90
_cell_volume                     6567.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1344
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      66.26

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            19213
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.204
_diffrn_reflns_theta_max         67.124
_diffrn_reflns_theta_full        67.679
# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 0.877 -0.250 333 82 ' '
2 0.500 0.623 0.250 333 82 ' '
3 0.500 0.377 -0.250 333 82 ' '
4 1.000 0.123 0.250 333 82 ' '
_platon_squeeze_details          ?
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5794
_reflns_number_gt                4016
_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    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Platon Ortep'
_computing_publication_material  'LinXTL v.  4.1.8'

_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)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5794
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_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
B1 B 0.31064(12) 0.01088(9) 0.19652(13) 0.0415(4) Uani 1 1 d . . . . .
B2 B 0.31355(12) 0.24165(9) 0.18267(13) 0.0415(4) Uani 1 1 d . . . . .
C1 C 0.33475(9) 0.17969(8) 0.13892(11) 0.0376(4) Uani 1 1 d . . . . .
C2 C 0.35359(10) 0.17614(9) 0.06374(11) 0.0440(4) Uani 1 1 d . . . . .
H2 H 0.3610 0.2125 0.0357 0.053 Uiso 1 1 calc R U . . .
C3 C 0.36155(11) 0.11984(9) 0.02959(12) 0.0483(4) Uani 1 1 d . . . . .
H3 H 0.3752 0.1177 -0.0216 0.058 Uiso 1 1 calc R U . . .
C4 C 0.34985(11) 0.06647(8) 0.06919(11) 0.0452(4) Uani 1 1 d . . . . .
H4 H 0.3541 0.0281 0.0443 0.054 Uiso 1 1 calc R U . . .
C5 C 0.33199(9) 0.06877(8) 0.14479(11) 0.0382(4) Uani 1 1 d . . . . .
C6 C 0.22037(11) 0.00302(8) 0.18310(12) 0.0453(4) Uani 1 1 d . . . . .
C7 C 0.17002(12) 0.03457(10) 0.12375(15) 0.0572(5) Uani 1 1 d . . . . .
H7 H 0.1891 0.0632 0.0908 0.069 Uiso 1 1 calc R U . . .
C8 C 0.09299(13) 0.02579(12) 0.11091(18) 0.0703(7) Uani 1 1 d . . . . .
H8 H 0.0604 0.0483 0.0698 0.084 Uiso 1 1 calc R U . . .
C9 C 0.06351(13) -0.01517(12) 0.15709(17) 0.0687(6) Uani 1 1 d . . . . .
H9 H 0.0106 -0.0210 0.1484 0.082 Uiso 1 1 calc R U . . .
C10 C 0.11138(13) -0.04794(11) 0.21641(16) 0.0643(6) Uani 1 1 d . . . . .
H10 H 0.0916 -0.0769 0.2483 0.077 Uiso 1 1 calc R U . . .
C11 C 0.18831(12) -0.03857(9) 0.22936(14) 0.0548(5) Uani 1 1 d . . . . .
H11 H 0.2205 -0.0610 0.2709 0.066 Uiso 1 1 calc R U . . .
C12 C 0.31090(12) -0.09820(9) 0.13189(12) 0.0507(5) Uani 1 1 d . . . . .
H12 H 0.2584 -0.1061 0.1220 0.061 Uiso 1 1 calc R U . . .
C13 C 0.36425(15) -0.13611(10) 0.11196(14) 0.0631(6) Uani 1 1 d . . . . .
H13 H 0.3569 -0.1751 0.0869 0.076 Uiso 1 1 calc R U . . .
C14 C 0.43111(14) -0.10473(11) 0.13664(14) 0.0634(6) Uani 1 1 d . . . . .
H14 H 0.4787 -0.1193 0.1300 0.076 Uiso 1 1 calc R U . . .
C15 C 0.31350(14) 0.04068(10) 0.34805(14) 0.0598(5) Uani 1 1 d . . . . .
H15 H 0.2608 0.0431 0.3452 0.072 Uiso 1 1 calc R U . . .
C16 C 0.36843(16) 0.05409(12) 0.41449(14) 0.0689(6) Uani 1 1 d . . . . .
H16 H 0.3621 0.0679 0.4660 0.083 Uiso 1 1 calc R U . . .
C17 C 0.43407(16) 0.04333(13) 0.39055(15) 0.0715(7) Uani 1 1 d . . . . .
H17 H 0.4825 0.0480 0.4247 0.086 Uiso 1 1 calc R U . . .
C18 C 0.22347(11) 0.25245(8) 0.16178(11) 0.0434(4) Uani 1 1 d . . . . .
C19 C 0.17311(11) 0.21319(8) 0.11228(12) 0.0464(4) Uani 1 1 d . . . . .
H19 H 0.1923 0.1790 0.0884 0.056 Uiso 1 1 calc R U . . .
C20 C 0.09585(12) 0.22256(10) 0.09692(14) 0.0553(5) Uani 1 1 d . . . . .
H20 H 0.0631 0.1948 0.0634 0.066 Uiso 1 1 calc R U . . .
C21 C 0.06657(12) 0.27213(11) 0.13016(15) 0.0598(5) Uani 1 1 d . . . . .
H21 H 0.0137 0.2784 0.1201 0.072 Uiso 1 1 calc R U . . .
C22 C 0.11501(13) 0.31268(11) 0.17835(16) 0.0638(6) Uani 1 1 d . . . . .
H22 H 0.0956 0.3473 0.2010 0.077 Uiso 1 1 calc R U . . .
C23 C 0.19158(12) 0.30249(9) 0.19329(14) 0.0546(5) Uani 1 1 d . . . . .
H23 H 0.2240 0.3307 0.2264 0.066 Uiso 1 1 calc R U . . .
C24 C 0.30529(16) 0.23530(12) 0.33660(15) 0.0687(6) Uani 1 1 d . . . . .
H24 H 0.2530 0.2427 0.3310 0.082 Uiso 1 1 calc R U . . .
C25 C 0.35527(19) 0.22470(15) 0.40763(16) 0.0842(8) Uani 1 1 d . . . . .
H25 H 0.3455 0.2234 0.4607 0.101 Uiso 1 1 calc R U . . .
C26 C 0.42318(16) 0.21635(12) 0.38526(14) 0.0712(7) Uani 1 1 d . . . . .
H26 H 0.4693 0.2082 0.4222 0.085 Uiso 1 1 calc R U . . .
C27 C 0.44842(12) 0.34558(9) 0.12408(13) 0.0549(5) Uani 1 1 d . . . . .
H27 H 0.4984 0.3573 0.1225 0.066 Uiso 1 1 calc R U . . .
C28 C 0.38464(14) 0.37619(9) 0.08476(14) 0.0590(5) Uani 1 1 d . . . . .
H28 H 0.3819 0.4118 0.0522 0.071 Uiso 1 1 calc R U . . .
C29 C 0.32601(12) 0.34340(9) 0.10346(13) 0.0513(5) Uani 1 1 d . . . . .
H29 H 0.2741 0.3524 0.0854 0.062 Uiso 1 1 calc R U . . .
Li2 Li 0.5000 0.2479(2) 0.2500 0.0546(11) Uani 1 2 d S T P . .
Li1 Li 0.5000 -0.0036(2) 0.2500 0.0552(11) Uani 1 2 d S T P . .
N1 N 0.32657(8) 0.12544(6) 0.17498(9) 0.0371(3) Uani 1 1 d . . . . .
N5 N 0.42248(11) 0.02551(9) 0.31370(12) 0.0614(5) Uani 1 1 d . . . . .
N3 N 0.42063(10) -0.05154(8) 0.17079(11) 0.0529(4) Uani 1 1 d . . . . .
N2 N 0.34546(9) -0.04798(7) 0.16785(9) 0.0429(3) Uani 1 1 d . . . . .
N4 N 0.34641(9) 0.02349(7) 0.28754(10) 0.0431(3) Uani 1 1 d . . . . .
N7 N 0.41631(10) 0.22100(9) 0.30645(11) 0.0584(5) Uani 1 1 d . . . . .
N9 N 0.43069(9) 0.29750(7) 0.16448(11) 0.0497(4) Uani 1 1 d . . . . .
N6 N 0.34249(9) 0.23345(7) 0.27578(10) 0.0460(4) Uani 1 1 d . . . . .
N8 N 0.35434(9) 0.29666(7) 0.15137(9) 0.0427(3) Uani 1 1 d . . . . .
H1N H 0.3184(12) 0.1280(9) 0.2264(14) 0.044(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N2 1.557(2) . ?
B1 N4 1.562(3) . ?
B1 C6 1.618(3) . ?
B1 C5 1.632(3) . ?
B2 N6 1.560(3) . ?
B2 N8 1.563(2) . ?
B2 C18 1.618(3) . ?
B2 C1 1.629(3) . ?
C1 N1 1.357(2) . ?
C1 C2 1.386(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.352(2) . ?
C6 C7 1.390(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N2 1.345(2) . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 N3 1.330(3) . ?
C14 H14 0.9500 . ?
C15 N4 1.343(3) . ?
C15 C16 1.367(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(4) . ?
C16 H16 0.9500 . ?
C17 N5 1.329(3) . ?
C17 H17 0.9500 . ?
C18 C23 1.396(3) . ?
C18 C19 1.397(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N6 1.345(3) . ?
C24 C25 1.363(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 N7 1.314(3) . ?
C26 H26 0.9500 . ?
C27 N9 1.330(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(3) . ?
C28 H28 0.9500 . ?
C29 N8 1.338(2) . ?
C29 H29 0.9500 . ?
Li2 N9 2.021(3) 2_655 ?
Li2 N9 2.021(3) . ?
Li2 N7 2.045(2) . ?
Li2 N7 2.045(2) 2_655 ?
Li1 N3 2.038(3) . ?
Li1 N3 2.038(3) 2_655 ?
Li1 N5 2.047(3) 2_655 ?
Li1 N5 2.047(3) . ?
N1 H1N 0.91(2) . ?
N5 N4 1.361(2) . ?
N3 N2 1.359(2) . ?
N7 N6 1.360(2) . ?
N9 N8 1.359(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 B1 N4 109.89(15) . . ?
N2 B1 C6 109.61(15) . . ?
N4 B1 C6 110.84(16) . . ?
N2 B1 C5 108.50(15) . . ?
N4 B1 C5 107.05(15) . . ?
C6 B1 C5 110.89(15) . . ?
N6 B2 N8 110.27(15) . . ?
N6 B2 C18 110.30(16) . . ?
N8 B2 C18 110.14(15) . . ?
N6 B2 C1 107.46(14) . . ?
N8 B2 C1 108.23(16) . . ?
C18 B2 C1 110.38(14) . . ?
N1 C1 C2 115.72(16) . . ?
N1 C1 B2 117.76(16) . . ?
C2 C1 B2 126.20(16) . . ?
C3 C2 C1 120.07(17) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.68(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.35(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 115.57(16) . . ?
N1 C5 B1 117.73(16) . . ?
C4 C5 B1 126.50(16) . . ?
C7 C6 C11 115.83(19) . . ?
C7 C6 B1 122.85(18) . . ?
C11 C6 B1 121.27(17) . . ?
C8 C7 C6 122.3(2) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C6 C11 H11 118.9 . . ?
N2 C12 C13 108.5(2) . . ?
N2 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
C12 C13 C14 104.37(19) . . ?
C12 C13 H13 127.8 . . ?
C14 C13 H13 127.8 . . ?
N3 C14 C13 111.6(2) . . ?
N3 C14 H14 124.2 . . ?
C13 C14 H14 124.2 . . ?
N4 C15 C16 108.6(2) . . ?
N4 C15 H15 125.7 . . ?
C16 C15 H15 125.7 . . ?
C17 C16 C15 104.7(2) . . ?
C17 C16 H16 127.7 . . ?
C15 C16 H16 127.7 . . ?
N5 C17 C16 111.9(2) . . ?
N5 C17 H17 124.0 . . ?
C16 C17 H17 124.0 . . ?
C23 C18 C19 115.97(18) . . ?
C23 C18 B2 120.95(17) . . ?
C19 C18 B2 123.08(16) . . ?
C20 C19 C18 122.01(18) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C21 C20 C19 120.17(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 122.8(2) . . ?
C22 C23 H23 118.6 . . ?
C18 C23 H23 118.6 . . ?
N6 C24 C25 108.5(2) . . ?
N6 C24 H24 125.7 . . ?
C25 C24 H24 125.7 . . ?
C24 C25 C26 104.5(2) . . ?
C24 C25 H25 127.7 . . ?
C26 C25 H25 127.7 . . ?
N7 C26 C25 111.6(2) . . ?
N7 C26 H26 124.2 . . ?
C25 C26 H26 124.2 . . ?
N9 C27 C28 111.12(19) . . ?
N9 C27 H27 124.4 . . ?
C28 C27 H27 124.4 . . ?
C29 C28 C27 104.43(18) . . ?
C29 C28 H28 127.8 . . ?
C27 C28 H28 127.8 . . ?
N8 C29 C28 108.63(19) . . ?
N8 C29 H29 125.7 . . ?
C28 C29 H29 125.7 . . ?
N9 Li2 N9 115.0(3) 2_655 . ?
N9 Li2 N7 103.54(9) 2_655 . ?
N9 Li2 N7 94.28(8) . . ?
N9 Li2 N7 94.28(8) 2_655 2_655 ?
N9 Li2 N7 103.54(9) . 2_655 ?
N7 Li2 N7 146.6(3) . 2_655 ?
N3 Li1 N3 118.1(3) . 2_655 ?
N3 Li1 N5 106.60(9) . 2_655 ?
N3 Li1 N5 91.99(8) 2_655 2_655 ?
N3 Li1 N5 91.99(8) . . ?
N3 Li1 N5 106.60(9) 2_655 . ?
N5 Li1 N5 143.7(3) 2_655 . ?
C5 N1 C1 127.55(16) . . ?
C5 N1 H1N 117.0(13) . . ?
C1 N1 H1N 115.4(13) . . ?
C17 N5 N4 105.5(2) . . ?
C17 N5 Li1 128.33(18) . . ?
N4 N5 Li1 125.77(14) . . ?
C14 N3 N2 105.61(18) . . ?
C14 N3 Li1 126.02(18) . . ?
N2 N3 Li1 124.16(14) . . ?
C12 N2 N3 109.88(16) . . ?
C12 N2 B1 129.36(17) . . ?
N3 N2 B1 120.51(15) . . ?
C15 N4 N5 109.24(18) . . ?
C15 N4 B1 129.71(18) . . ?
N5 N4 B1 120.57(16) . . ?
C26 N7 N6 106.0(2) . . ?
C26 N7 Li2 124.99(17) . . ?
N6 N7 Li2 122.43(15) . . ?
C27 N9 N8 106.08(16) . . ?
C27 N9 Li2 127.56(16) . . ?
N8 N9 Li2 124.78(14) . . ?
C24 N6 N7 109.28(19) . . ?
C24 N6 B2 130.53(19) . . ?
N7 N6 B2 120.18(17) . . ?
C29 N8 N9 109.74(16) . . ?
C29 N8 B2 130.06(16) . . ?
N9 N8 B2 119.77(15) . . ?

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
N6 B2 C1 N1 39.9(2) . . . . ?
N8 B2 C1 N1 159.00(14) . . . . ?
C18 B2 C1 N1 -80.40(19) . . . . ?
N6 B2 C1 C2 -146.84(17) . . . . ?
N8 B2 C1 C2 -27.8(2) . . . . ?
C18 B2 C1 C2 92.8(2) . . . . ?
N1 C1 C2 C3 1.1(2) . . . . ?
B2 C1 C2 C3 -172.24(17) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C3 C4 C5 B1 175.28(18) . . . . ?
N2 B1 C5 N1 -161.31(14) . . . . ?
N4 B1 C5 N1 -42.8(2) . . . . ?
C6 B1 C5 N1 78.3(2) . . . . ?
N2 B1 C5 C4 24.0(2) . . . . ?
N4 B1 C5 C4 142.58(17) . . . . ?
C6 B1 C5 C4 -96.4(2) . . . . ?
N2 B1 C6 C7 -108.7(2) . . . . ?
N4 B1 C6 C7 129.8(2) . . . . ?
C5 B1 C6 C7 11.1(3) . . . . ?
N2 B1 C6 C11 68.6(2) . . . . ?
N4 B1 C6 C11 -52.9(2) . . . . ?
C5 B1 C6 C11 -171.61(18) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
B1 C6 C7 C8 177.6(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C6 -0.9(4) . . . . ?
C7 C6 C11 C10 0.4(3) . . . . ?
B1 C6 C11 C10 -177.1(2) . . . . ?
N2 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 N3 1.0(3) . . . . ?
N4 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 N5 1.2(3) . . . . ?
N6 B2 C18 C23 60.7(2) . . . . ?
N8 B2 C18 C23 -61.3(2) . . . . ?
C1 B2 C18 C23 179.29(18) . . . . ?
N6 B2 C18 C19 -119.10(19) . . . . ?
N8 B2 C18 C19 118.95(19) . . . . ?
C1 B2 C18 C19 -0.5(3) . . . . ?
C23 C18 C19 C20 -1.5(3) . . . . ?
B2 C18 C19 C20 178.30(19) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
B2 C18 C23 C22 -178.6(2) . . . . ?
N6 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 N7 -0.3(3) . . . . ?
N9 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 N8 0.4(3) . . . . ?
C4 C5 N1 C1 1.8(3) . . . . ?
B1 C5 N1 C1 -173.46(16) . . . . ?
C2 C1 N1 C5 -2.6(2) . . . . ?
B2 C1 N1 C5 171.34(16) . . . . ?
C16 C17 N5 N4 -1.2(3) . . . . ?
C16 C17 N5 Li1 -174.2(3) . . . . ?
C13 C14 N3 N2 -0.4(3) . . . . ?
C13 C14 N3 Li1 157.10(19) . . . . ?
C13 C12 N2 N3 1.1(2) . . . . ?
C13 C12 N2 B1 175.27(19) . . . . ?
C14 N3 N2 C12 -0.4(2) . . . . ?
Li1 N3 N2 C12 -158.4(2) . . . . ?
C14 N3 N2 B1 -175.22(18) . . . . ?
Li1 N3 N2 B1 26.7(3) . . . . ?
N4 B1 N2 C12 126.3(2) . . . . ?
C6 B1 N2 C12 4.3(3) . . . . ?
C5 B1 N2 C12 -117.0(2) . . . . ?
N4 B1 N2 N3 -60.0(2) . . . . ?
C6 B1 N2 N3 177.95(16) . . . . ?
C5 B1 N2 N3 56.7(2) . . . . ?
C16 C15 N4 N5 0.0(3) . . . . ?
C16 C15 N4 B1 -171.91(19) . . . . ?
C17 N5 N4 C15 0.7(3) . . . . ?
Li1 N5 N4 C15 173.9(2) . . . . ?
C17 N5 N4 B1 173.52(19) . . . . ?
Li1 N5 N4 B1 -13.3(3) . . . . ?
N2 B1 N4 C15 -136.8(2) . . . . ?
C6 B1 N4 C15 -15.5(3) . . . . ?
C5 B1 N4 C15 105.6(2) . . . . ?
N2 B1 N4 N5 52.1(2) . . . . ?
C6 B1 N4 N5 173.41(16) . . . . ?
C5 B1 N4 N5 -65.5(2) . . . . ?
C25 C26 N7 N6 0.7(3) . . . . ?
C25 C26 N7 Li2 152.7(3) . . . . ?
C28 C27 N9 N8 0.0(2) . . . . ?
C28 C27 N9 Li2 -166.05(19) . . . . ?
C25 C24 N6 N7 0.7(3) . . . . ?
C25 C24 N6 B2 179.3(2) . . . . ?
C26 N7 N6 C24 -0.9(3) . . . . ?
Li2 N7 N6 C24 -153.7(2) . . . . ?
C26 N7 N6 B2 -179.63(18) . . . . ?
Li2 N7 N6 B2 27.5(3) . . . . ?
N8 B2 N6 C24 120.4(2) . . . . ?
C18 B2 N6 C24 -1.4(3) . . . . ?
C1 B2 N6 C24 -121.8(2) . . . . ?
N8 B2 N6 N7 -61.1(2) . . . . ?
C18 B2 N6 N7 176.99(16) . . . . ?
C1 B2 N6 N7 56.6(2) . . . . ?
C28 C29 N8 N9 -0.4(2) . . . . ?
C28 C29 N8 B2 -172.70(19) . . . . ?
C27 N9 N8 C29 0.2(2) . . . . ?
Li2 N9 N8 C29 166.79(19) . . . . ?
C27 N9 N8 B2 173.45(17) . . . . ?
Li2 N9 N8 B2 -20.0(3) . . . . ?
N6 B2 N8 C29 -131.9(2) . . . . ?
C18 B2 N8 C29 -9.9(3) . . . . ?
C1 B2 N8 C29 110.8(2) . . . . ?
N6 B2 N8 N9 56.4(2) . . . . ?
C18 B2 N8 N9 178.40(15) . . . . ?
C1 B2 N8 N9 -60.8(2) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.038

_shelxl_version_number           2013-4

