# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_22127z
_database_code_depnum_ccdc_archive 'CCDC 2244249'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22127z
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 B F6 Mn N6 O3'
_chemical_formula_sum            'C20 H12 B F6 Mn N6 O3'
_chemical_formula_weight         564.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7733(8)
_cell_length_b                   9.5312(6)
_cell_length_c                   20.5338(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.577(3)
_cell_angle_gamma                90
_cell_volume                     2248.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2924
_cell_measurement_theta_min      2.822
_cell_measurement_theta_max      30.41

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   0.670767
_exptl_transmission_factor_max   0.746070
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.670767
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_process_details   'TWINABS-2012, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5604
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5604
_reflns_number_gt                4820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.Twin Law is best described as a cracked crystal
 with a minor undividual with a rotation about an irrational axis:

 Rotated from first domain by   2.9 degrees about
 reciprocal axis  0.017 -0.130  1.000  and real axis  0.428 -0.572  1.000

 Twin law to convert hkl from first to      1.002   0.051   0.009
 this domain (SHELXL TWIN matrix):         -0.033   0.999   0.001
                                           -0.026  -0.024   0.997

 The final twinlaw from SAINT is:
   
 TWIN LAW = Transforms h1.1(1)->h1.2(2)
            1.00202  0.05919  0.00864
           -0.03825  0.99885  0.00137
           -0.02565 -0.03005  0.99660

 Scaling of data:

  207969 total and  16921 unique reflections assuming Friedel's law.

  207782 total and  16919 unique reflections after rejecting pathological cases 

  207197 total and  16919 unique reflections left after |I-|/su test


 g = 0.0562 gave best error model; g set to 0.0562 for further calculations


 Statistics for singles of twin component  1
 -------------------------------------------

 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    0.0  0.1199   2.331 - 2.788   0.981 - 1.039   0.779   26767   14168
    2   17.6  0.0425   0.563 - 0.664   0.985 - 1.052   0.667   21876   16200
    3   17.6  0.0396   0.561 - 0.623   0.981 - 1.049   0.653    8740    6470
    4   17.6  0.0435   0.578 - 0.643   0.994 - 1.052   0.697    7811    5655
    5   17.6  0.0456   0.708 - 0.808   0.980 - 1.038   0.680   24570   18282
    6   17.6  0.0420   0.575 - 0.675   0.985 - 1.042   0.672    7945    5847

   All scans  0.0713   0.561 - 2.788   0.980 - 1.052   0.691   97709   66622


 Statistics for singles of twin component  2
 -------------------------------------------

 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    0.0  0.2671   2.025 - 2.417   0.961 - 1.082   0.779   26502    9658
    2   17.6  0.0715   0.522 - 0.579   0.961 - 1.097   0.667   21675   13085
    3   17.6  0.0737   0.560 - 0.702   0.961 - 1.094   0.653    8764    5214
    4   17.6  0.0743   0.481 - 0.544   0.983 - 1.098   0.697    7750    4572
    5   17.6  0.0736   0.618 - 0.723   0.961 - 1.086   0.680   24483   14694
    6   17.6  0.0798   0.583 - 0.741   0.963 - 1.096   0.672    7921    4535

   All scans  0.1376   0.481 - 2.417   0.961 - 1.098   0.691   97095   51758


 Statistics for all composite reflections
 ----------------------------------------

 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    0.0  0.1202   2.222 - 2.667   0.972 - 1.051   0.779    2551    1492
    2   17.6  0.0356   0.550 - 0.638   0.975 - 1.050   0.667    2827    2328
    3   17.6  0.0336   0.573 - 0.650   0.978 - 1.047   0.653     620     532
    4   17.6  0.0461   0.535 - 0.598   1.001 - 1.051   0.697    1443    1057
    5   17.6  0.0341   0.660 - 0.781   0.971 - 1.045   0.680    3665    2998
    6   17.6  0.0422   0.587 - 0.694   0.991 - 1.037   0.672    1287    1022

   All scans  0.0586   0.535 - 2.667   0.971 - 1.051   0.691   12393    9429


 Statistics for all single and composite reflections
 ---------------------------------------------------

 Scan 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    0.0  0.1509   2.025 - 2.788   0.961 - 1.082   0.779   55820   25318
    2   17.6  0.0482   0.522 - 0.664   0.961 - 1.097   0.667   46378   31613
    3   17.6  0.0474   0.560 - 0.702   0.961 - 1.094   0.653   18124   12216
    4   17.6  0.0505   0.481 - 0.643   0.983 - 1.098   0.697   17004   11284
    5   17.6  0.0499   0.618 - 0.808   0.961 - 1.086   0.680   52718   35974
    6   17.6  0.0506   0.575 - 0.741   0.963 - 1.096   0.672   17153   11404

   All scans  0.0842   0.481 - 2.788   0.961 - 1.098   0.691  207197  127809

 su = K * Sqrt[ sigma^2(I) + (g)^2 ]  where sigma(I) is estimated by SAINT

 The above statistics are based on all non-rejected data, ignoring
 reflections without equivalents when estimating R(int) and K.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+3.8005P] 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         5604
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.17159(15) 0.4436(2) 0.46698(8) 0.0178(4) Uani 1 1 d . . . . .
N2 N 0.19760(15) 0.51753(19) 0.52476(8) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.10270(19) 0.5243(2) 0.42211(11) 0.0216(4) Uani 1 1 d . . . . .
H1 H 0.071416 0.498090 0.377150 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0829(2) 0.6522(3) 0.45015(11) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.037313 0.728463 0.429055 0.029 Uiso 1 1 calc R U . . .
C3 C 0.14402(19) 0.6438(2) 0.51529(11) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.147948 0.714888 0.548148 0.026 Uiso 1 1 calc R U . . .
N3 N 0.19523(16) 0.21643(19) 0.55296(9) 0.0193(4) Uani 1 1 d . . . . .
N4 N 0.22283(15) 0.3125(2) 0.60352(8) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.1581(2) 0.1013(2) 0.57918(12) 0.0242(5) Uani 1 1 d . . . . .
H4 H 0.132710 0.018018 0.554968 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1616(2) 0.1203(3) 0.64690(11) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.139285 0.055456 0.676964 0.030 Uiso 1 1 calc R U . . .
C6 C 0.20446(19) 0.2536(3) 0.66048(10) 0.0224(4) Uani 1 1 d . . . . .
H6 H 0.218957 0.297639 0.703003 0.027 Uiso 1 1 calc R U . . .
N5 N 0.38910(16) 0.3248(2) 0.51626(9) 0.0193(4) Uani 1 1 d . . . . .
N6 N 0.39418(15) 0.4116(2) 0.56982(9) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.4986(2) 0.2909(3) 0.51499(12) 0.0252(5) Uani 1 1 d . . . . .
H7 H 0.520553 0.232058 0.482499 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5762(2) 0.3539(3) 0.56790(12) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.658669 0.347121 0.578354 0.033 Uiso 1 1 calc R U . . .
C9 C 0.50665(19) 0.4279(3) 0.60162(11) 0.0225(4) Uani 1 1 d . . . . .
H9 H 0.533380 0.481794 0.640890 0.027 Uiso 1 1 calc R U . . .
B1 B 0.2780(2) 0.4540(3) 0.58839(11) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.28895(18) 0.5716(2) 0.64547(10) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.36890(19) 0.6816(2) 0.65069(11) 0.0214(4) Uani 1 1 d . . . . .
H11 H 0.425591 0.679479 0.624109 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3678(2) 0.7943(3) 0.69380(11) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.2866(2) 0.8010(3) 0.73349(11) 0.0261(5) Uani 1 1 d . . . . .
H13 H 0.286868 0.876661 0.763646 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2050(2) 0.6943(3) 0.72801(11) 0.0252(5) Uani 1 1 d . . . . .
C15 C 0.2054(2) 0.5825(3) 0.68468(10) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.147655 0.511596 0.681501 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4568(2) 0.9081(3) 0.69696(14) 0.0349(6) Uani 1 1 d . . . . .
F1 F 0.4734(2) 0.9420(3) 0.63748(10) 0.0789(8) Uani 1 1 d . . . . .
F2 F 0.56028(15) 0.8695(2) 0.73379(13) 0.0664(6) Uani 1 1 d . . . . .
F3 F 0.42952(15) 1.02514(17) 0.72552(9) 0.0448(4) Uani 1 1 d . . . . .
C17 C 0.1138(3) 0.6993(3) 0.76865(13) 0.0357(6) Uani 1 1 d . . . . .
F4 F 0.08441(19) 0.8308(2) 0.78096(11) 0.0637(6) Uani 1 1 d . . . . .
F5 F 0.01499(16) 0.6386(2) 0.73889(10) 0.0570(6) Uani 1 1 d . . . . .
F6 F 0.1489(2) 0.6388(3) 0.82743(9) 0.0783(8) Uani 1 1 d . . . . .
Mn1 Mn 0.23453(3) 0.24803(4) 0.46150(2) 0.01872(9) Uani 1 1 d . . . . .
C18 C 0.2929(2) 0.0716(3) 0.46165(12) 0.0305(5) Uani 1 1 d . . . . .
O1 O 0.3262(2) -0.0411(2) 0.46188(12) 0.0532(6) Uani 1 1 d . . . . .
C19 C 0.2712(2) 0.2886(3) 0.38275(12) 0.0264(5) Uani 1 1 d . . . . .
O2 O 0.29044(19) 0.3174(3) 0.33204(9) 0.0427(5) Uani 1 1 d . . . . .
C20 C 0.0948(2) 0.1861(2) 0.41757(11) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.00489(16) 0.1481(2) 0.38879(9) 0.0355(4) 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
N1 C1 1.332(3) . ?
N1 N2 1.357(2) . ?
N1 Mn1 2.0178(19) . ?
N2 C3 1.353(3) . ?
N2 B1 1.559(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N3 C4 1.337(3) . ?
N3 N4 1.369(2) . ?
N3 Mn1 2.0518(18) . ?
N4 C6 1.356(3) . ?
N4 B1 1.558(3) . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N5 C7 1.334(3) . ?
N5 N6 1.367(2) . ?
N5 Mn1 2.0542(19) . ?
N6 C9 1.352(3) . ?
N6 B1 1.551(3) . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
B1 C10 1.606(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.404(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C16 1.499(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C14 C17 1.498(3) . ?
C15 H15 0.9500 . ?
C16 F1 1.319(3) . ?
C16 F3 1.332(3) . ?
C16 F2 1.338(3) . ?
C17 F6 1.320(3) . ?
C17 F5 1.323(3) . ?
C17 F4 1.339(3) . ?
Mn1 C20 1.795(2) . ?
Mn1 C19 1.804(2) . ?
Mn1 C18 1.817(3) . ?
C18 O1 1.143(3) . ?
C19 O2 1.146(3) . ?
C20 O3 1.152(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 N2 106.99(18) . . ?
C1 N1 Mn1 132.15(15) . . ?
N2 N1 Mn1 120.86(13) . . ?
C3 N2 N1 109.10(17) . . ?
C3 N2 B1 130.15(18) . . ?
N1 N2 B1 120.75(17) . . ?
N1 C1 C2 110.6(2) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 104.6(2) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N2 C3 C2 108.7(2) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C4 N3 N4 106.71(18) . . ?
C4 N3 Mn1 130.39(16) . . ?
N4 N3 Mn1 122.16(14) . . ?
C6 N4 N3 108.75(18) . . ?
C6 N4 B1 132.98(18) . . ?
N3 N4 B1 117.92(16) . . ?
N3 C4 C5 110.7(2) . . ?
N3 C4 H4 124.6 . . ?
C5 C4 H4 124.6 . . ?
C6 C5 C4 104.6(2) . . ?
C6 C5 H5 127.7 . . ?
C4 C5 H5 127.7 . . ?
N4 C6 C5 109.1(2) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
C7 N5 N6 106.78(18) . . ?
C7 N5 Mn1 130.36(16) . . ?
N6 N5 Mn1 122.29(13) . . ?
C9 N6 N5 108.95(17) . . ?
C9 N6 B1 132.43(18) . . ?
N5 N6 B1 117.97(17) . . ?
N5 C7 C8 110.7(2) . . ?
N5 C7 H7 124.7 . . ?
C8 C7 H7 124.7 . . ?
C9 C8 C7 104.6(2) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N6 C9 C8 109.0(2) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N6 B1 N4 104.59(17) . . ?
N6 B1 N2 107.60(16) . . ?
N4 B1 N2 107.43(17) . . ?
N6 B1 C10 115.24(18) . . ?
N4 B1 C10 115.41(17) . . ?
N2 B1 C10 106.14(17) . . ?
C11 C10 C15 116.4(2) . . ?
C11 C10 B1 121.65(19) . . ?
C15 C10 B1 121.0(2) . . ?
C12 C11 C10 121.9(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 C16 120.4(2) . . ?
C11 C12 C16 118.8(2) . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 C17 120.0(2) . . ?
C15 C14 C17 118.9(2) . . ?
C14 C15 C10 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
F1 C16 F3 107.5(3) . . ?
F1 C16 F2 106.9(3) . . ?
F3 C16 F2 105.0(2) . . ?
F1 C16 C12 112.4(2) . . ?
F3 C16 C12 113.0(2) . . ?
F2 C16 C12 111.6(2) . . ?
F6 C17 F5 107.5(3) . . ?
F6 C17 F4 106.2(2) . . ?
F5 C17 F4 105.1(2) . . ?
F6 C17 C14 112.0(2) . . ?
F5 C17 C14 113.2(2) . . ?
F4 C17 C14 112.4(2) . . ?
C20 Mn1 C19 89.54(10) . . ?
C20 Mn1 C18 90.09(11) . . ?
C19 Mn1 C18 92.03(12) . . ?
C20 Mn1 N1 91.38(9) . . ?
C19 Mn1 N1 90.83(10) . . ?
C18 Mn1 N1 176.79(10) . . ?
C20 Mn1 N3 92.70(9) . . ?
C19 Mn1 N3 175.96(10) . . ?
C18 Mn1 N3 91.33(10) . . ?
N1 Mn1 N3 85.75(7) . . ?
C20 Mn1 N5 176.25(9) . . ?
C19 Mn1 N5 93.32(9) . . ?
C18 Mn1 N5 92.23(10) . . ?
N1 Mn1 N5 86.15(7) . . ?
N3 Mn1 N5 84.30(7) . . ?
O1 C18 Mn1 177.8(3) . . ?
O2 C19 Mn1 177.2(2) . . ?
O3 C20 Mn1 179.0(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
C1 N1 N2 C3 0.2(2) . . . . ?
Mn1 N1 N2 C3 -179.39(14) . . . . ?
C1 N1 N2 B1 -179.68(18) . . . . ?
Mn1 N1 N2 B1 0.7(2) . . . . ?
N2 N1 C1 C2 0.0(3) . . . . ?
Mn1 N1 C1 C2 179.59(16) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
N1 N2 C3 C2 -0.4(2) . . . . ?
B1 N2 C3 C2 179.5(2) . . . . ?
C1 C2 C3 N2 0.4(3) . . . . ?
C4 N3 N4 C6 1.3(2) . . . . ?
Mn1 N3 N4 C6 -169.82(14) . . . . ?
C4 N3 N4 B1 175.41(18) . . . . ?
Mn1 N3 N4 B1 4.3(2) . . . . ?
N4 N3 C4 C5 -0.4(3) . . . . ?
Mn1 N3 C4 C5 169.73(16) . . . . ?
N3 C4 C5 C6 -0.6(3) . . . . ?
N3 N4 C6 C5 -1.7(2) . . . . ?
B1 N4 C6 C5 -174.6(2) . . . . ?
C4 C5 C6 N4 1.4(3) . . . . ?
C7 N5 N6 C9 -1.2(2) . . . . ?
Mn1 N5 N6 C9 170.99(15) . . . . ?
C7 N5 N6 B1 -173.06(19) . . . . ?
Mn1 N5 N6 B1 -0.9(3) . . . . ?
N6 N5 C7 C8 0.6(3) . . . . ?
Mn1 N5 C7 C8 -170.71(17) . . . . ?
N5 C7 C8 C9 0.2(3) . . . . ?
N5 N6 C9 C8 1.3(3) . . . . ?
B1 N6 C9 C8 171.6(2) . . . . ?
C7 C8 C9 N6 -0.9(3) . . . . ?
C9 N6 B1 N4 -109.7(3) . . . . ?
N5 N6 B1 N4 59.9(2) . . . . ?
C9 N6 B1 N2 136.3(2) . . . . ?
N5 N6 B1 N2 -54.2(2) . . . . ?
C9 N6 B1 C10 18.1(3) . . . . ?
N5 N6 B1 C10 -172.33(18) . . . . ?
C6 N4 B1 N6 110.4(2) . . . . ?
N3 N4 B1 N6 -61.9(2) . . . . ?
C6 N4 B1 N2 -135.4(2) . . . . ?
N3 N4 B1 N2 52.2(2) . . . . ?
C6 N4 B1 C10 -17.3(3) . . . . ?
N3 N4 B1 C10 170.36(17) . . . . ?
C3 N2 B1 N6 -124.2(2) . . . . ?
N1 N2 B1 N6 55.7(2) . . . . ?
C3 N2 B1 N4 123.7(2) . . . . ?
N1 N2 B1 N4 -56.4(2) . . . . ?
C3 N2 B1 C10 -0.3(3) . . . . ?
N1 N2 B1 C10 179.57(17) . . . . ?
N6 B1 C10 C11 35.8(3) . . . . ?
N4 B1 C10 C11 157.93(19) . . . . ?
N2 B1 C10 C11 -83.2(2) . . . . ?
N6 B1 C10 C15 -155.6(2) . . . . ?
N4 B1 C10 C15 -33.4(3) . . . . ?
N2 B1 C10 C15 85.5(2) . . . . ?
C15 C10 C11 C12 1.6(3) . . . . ?
B1 C10 C11 C12 170.8(2) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C10 C11 C12 C16 179.6(2) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C16 C12 C13 C14 179.0(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C12 C13 C14 C17 -178.4(2) . . . . ?
C13 C14 C15 C10 0.9(4) . . . . ?
C17 C14 C15 C10 -179.7(2) . . . . ?
C11 C10 C15 C14 -2.2(3) . . . . ?
B1 C10 C15 C14 -171.4(2) . . . . ?
C13 C12 C16 F1 -138.9(3) . . . . ?
C11 C12 C16 F1 41.6(3) . . . . ?
C13 C12 C16 F3 -17.0(4) . . . . ?
C11 C12 C16 F3 163.5(2) . . . . ?
C13 C12 C16 F2 101.1(3) . . . . ?
C11 C12 C16 F2 -78.5(3) . . . . ?
C13 C14 C17 F6 -88.9(3) . . . . ?
C15 C14 C17 F6 91.7(3) . . . . ?
C13 C14 C17 F5 149.4(3) . . . . ?
C15 C14 C17 F5 -30.0(4) . . . . ?
C13 C14 C17 F4 30.6(3) . . . . ?
C15 C14 C17 F4 -148.8(2) . . . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.074



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

data_22110z
_database_code_depnum_ccdc_archive 'CCDC 2244250'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22110z
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 B2 F6 Fe N12'
_chemical_formula_sum            'C30 H22 B2 F6 Fe N12'
_chemical_formula_weight         742.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   27.4242(11)
_cell_length_b                   9.1455(4)
_cell_length_c                   15.1202(5)
_cell_angle_alpha                90
_cell_angle_beta                 122.375(2)
_cell_angle_gamma                90
_cell_volume                     3202.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2997
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.51

_exptl_crystal_description       Needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   0.4597
_exptl_transmission_factor_max   0.5644
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4597
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12223
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.394
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4838
_reflns_number_gt                3609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+2.0347P] 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         4838
_refine_ls_number_parameters     350
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_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 0.250000 0.250000 0.500000 0.02020(9) Uani 1 2 d S . P . .
N1 N 0.29350(15) 0.4333(4) 0.5372(2) 0.0215(6) Uani 0.804(2) 1 d D . P A 1
N2 N 0.34294(13) 0.4477(3) 0.53660(15) 0.0222(5) Uani 0.804(2) 1 d D . P A 1
C1 C 0.2822(3) 0.5637(6) 0.5614(7) 0.0249(9) Uani 0.804(2) 1 d D . P A 1
H1A H 0.251002 0.583546 0.570016 0.030 Uiso 0.804(2) 1 calc R U P A 1
C2 C 0.3226(3) 0.6674(6) 0.5723(5) 0.0281(9) Uani 0.804(2) 1 d D . P A 1
H2A H 0.323978 0.768699 0.587482 0.034 Uiso 0.804(2) 1 calc R U P A 1
C3 C 0.3600(6) 0.5890(12) 0.5562(19) 0.0282(6) Uani 0.804(2) 1 d D . P A 1
H3A H 0.392695 0.628104 0.558398 0.034 Uiso 0.804(2) 1 calc R U P A 1
N3 N 0.32379(15) 0.1526(5) 0.5946(3) 0.0217(5) Uani 0.804(2) 1 d D . P A 1
N4 N 0.36996(12) 0.1849(3) 0.5866(2) 0.0217(4) Uani 0.804(2) 1 d D . P A 1
C4 C 0.34184(14) 0.0521(4) 0.6699(3) 0.0268(6) Uani 0.804(2) 1 d D . P A 1
H4A H 0.318412 0.009501 0.691787 0.032 Uiso 0.804(2) 1 calc R U P A 1
C5 C 0.39957(12) 0.0182(3) 0.7117(2) 0.0332(6) Uani 0.804(2) 1 d D . P A 1
H5A H 0.422692 -0.049382 0.766163 0.040 Uiso 0.804(2) 1 calc R U P A 1
C6 C 0.41593(12) 0.1036(3) 0.6573(2) 0.0295(6) Uani 0.804(2) 1 d D . P A 1
H6A H 0.453237 0.105416 0.667439 0.035 Uiso 0.804(2) 1 calc R U P A 1
N5 N 0.26420(11) 0.2226(6) 0.3870(2) 0.0221(5) Uani 0.804(2) 1 d D . P A 1
N6 N 0.31530(10) 0.2626(5) 0.39836(18) 0.0228(4) Uani 0.804(2) 1 d D . P A 1
C7 C 0.22787(15) 0.1923(5) 0.2854(3) 0.0261(6) Uani 0.804(2) 1 d D . P A 1
H7A H 0.189175 0.160197 0.255386 0.031 Uiso 0.804(2) 1 calc R U P A 1
C8 C 0.25441(13) 0.2142(3) 0.2296(2) 0.0306(6) Uani 0.804(2) 1 d D . P A 1
H8A H 0.238140 0.200284 0.156710 0.037 Uiso 0.804(2) 1 calc R U P A 1
C9 C 0.30942(12) 0.2603(3) 0.30327(19) 0.0276(5) Uani 0.804(2) 1 d D . P A 1
H9A H 0.338425 0.286272 0.289861 0.033 Uiso 0.804(2) 1 calc R U P A 1
B1 B 0.36511(11) 0.3071(3) 0.51027(17) 0.0223(5) Uani 0.804(2) 1 d D . P A 1
C10 C 0.42762(9) 0.3201(2) 0.52514(16) 0.0264(4) Uani 0.804(2) 1 d D . P A 1
C11 C 0.4438(4) 0.2278(6) 0.4720(9) 0.0362(7) Uani 0.804(2) 1 d D . P A 1
H11A H 0.415734 0.165435 0.418729 0.043 Uiso 0.804(2) 1 calc R U P A 1
C12 C 0.49942(11) 0.2248(3) 0.49466(19) 0.0439(7) Uani 0.804(2) 1 d D . P A 1
F1 F 0.51300(15) 0.1352(5) 0.4378(4) 0.0713(10) Uani 0.804(2) 1 d D . P A 1
C13 C 0.54163(9) 0.3102(3) 0.57184(17) 0.0399(6) Uani 0.804(2) 1 d D . P A 1
F2 F 0.59607(6) 0.3052(2) 0.59380(12) 0.0611(6) Uani 0.804(2) 1 d D . P A 1
C14 C 0.52705(10) 0.3996(3) 0.62708(17) 0.0371(5) Uani 0.804(2) 1 d D . P A 1
F3 F 0.56917(7) 0.4814(3) 0.70506(14) 0.0582(5) Uani 0.804(2) 1 d D . P A 1
C15 C 0.47176(9) 0.4049(3) 0.60573(16) 0.0326(5) Uani 0.804(2) 1 d D . P A 1
H15A H 0.463191 0.466950 0.646066 0.039 Uiso 0.804(2) 1 calc R U P A 1
N1' N 0.2877(7) 0.4452(19) 0.5178(13) 0.0215(6) Uani 0.196(2) 1 d D . P A 2
N2' N 0.3356(6) 0.4560(15) 0.5118(9) 0.0222(5) Uani 0.196(2) 1 d D . P A 2
C1' C 0.2821(15) 0.576(3) 0.551(3) 0.0249(9) Uani 0.196(2) 1 d D . P A 2
H1'A H 0.249384 0.605986 0.552553 0.030 Uiso 0.196(2) 1 calc R U P A 2
C2' C 0.3309(13) 0.660(3) 0.584(3) 0.0281(9) Uani 0.196(2) 1 d D . P A 2
H2' H 0.340377 0.750538 0.620565 0.034 Uiso 0.196(2) 1 calc R U P A 2
C3' C 0.363(3) 0.586(5) 0.554(8) 0.0282(6) Uani 0.196(2) 1 d D . P A 2
H3' H 0.397163 0.618645 0.560237 0.034 Uiso 0.196(2) 1 calc R U P A 2
N3' N 0.3269(7) 0.164(2) 0.5823(14) 0.0217(5) Uani 0.196(2) 1 d D . P A 2
N4' N 0.3702(6) 0.2070(17) 0.5683(10) 0.0217(4) Uani 0.196(2) 1 d D . P A 2
C4' C 0.3489(6) 0.081(2) 0.6664(15) 0.0268(6) Uani 0.196(2) 1 d D . P A 2
H4' H 0.327843 0.039417 0.693732 0.032 Uiso 0.196(2) 1 calc R U P A 2
C5' C 0.4078(6) 0.0638(14) 0.7088(12) 0.0332(6) Uani 0.196(2) 1 d D . P A 2
H5' H 0.434181 0.007232 0.768263 0.040 Uiso 0.196(2) 1 calc R U P A 2
C6' C 0.4197(6) 0.1448(16) 0.6473(12) 0.0295(6) Uani 0.196(2) 1 d D . P A 2
H6' H 0.456904 0.156361 0.657722 0.035 Uiso 0.196(2) 1 calc R U P A 2
N5' N 0.2537(6) 0.225(3) 0.3731(11) 0.0221(5) Uani 0.196(2) 1 d D . P A 2
N6' N 0.3035(5) 0.258(2) 0.3793(9) 0.0228(4) Uani 0.196(2) 1 d D . P A 2
C7' C 0.2171(7) 0.168(2) 0.2802(13) 0.0261(6) Uani 0.196(2) 1 d D . P A 2
H7' H 0.179646 0.131271 0.256916 0.031 Uiso 0.196(2) 1 calc R U P A 2
C8' C 0.2429(6) 0.1699(16) 0.2228(10) 0.0306(6) Uani 0.196(2) 1 d D . P A 2
H8' H 0.226164 0.136775 0.152780 0.037 Uiso 0.196(2) 1 calc R U P A 2
C9' C 0.2956(6) 0.2271(17) 0.2837(10) 0.0276(5) Uani 0.196(2) 1 d D . P A 2
H9' H 0.322821 0.243324 0.264224 0.033 Uiso 0.196(2) 1 calc R U P A 2
B1' B 0.3556(5) 0.3162(13) 0.4808(7) 0.0223(5) Uani 0.196(2) 1 d D . P A 2
C10' C 0.4057(3) 0.3498(9) 0.4580(7) 0.0290(19) Uani 0.196(2) 1 d D . P A 2
C11' C 0.4428(16) 0.243(2) 0.464(4) 0.0362(7) Uani 0.196(2) 1 d D . P A 2
H11' H 0.444135 0.150978 0.494519 0.043 Uiso 0.196(2) 1 calc R U P A 2
C12' C 0.4777(4) 0.2668(12) 0.4256(8) 0.042(3) Uani 0.196(2) 1 d D . P A 2
F1' F 0.5205(8) 0.166(3) 0.4502(19) 0.0713(10) Uani 0.196(2) 1 d D . P A 2
C13' C 0.4727(4) 0.3918(12) 0.3708(7) 0.044(3) Uani 0.196(2) 1 d D . P A 2
F2' F 0.5036(3) 0.4093(10) 0.3263(5) 0.062(2) Uani 0.196(2) 1 d D . P A 2
C14' C 0.4344(4) 0.4971(11) 0.3607(7) 0.039(2) Uani 0.196(2) 1 d D . P A 2
F3' F 0.4296(4) 0.6219(11) 0.3072(6) 0.064(2) Uani 0.196(2) 1 d D . P A 2
C15' C 0.4024(4) 0.4790(11) 0.4036(7) 0.036(2) Uani 0.196(2) 1 d D . P A 2
H15' H 0.377012 0.554979 0.397063 0.044 Uiso 0.196(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.958(4) 7_556 ?
Fe1 N1 1.958(4) . ?
Fe1 N3 1.958(3) . ?
Fe1 N3 1.958(3) 7_556 ?
Fe1 N5 1.961(3) 7_556 ?
Fe1 N5 1.961(3) . ?
Fe1 N3' 1.950(16) . ?
Fe1 N3' 1.950(16) 7_556 ?
Fe1 N5' 1.988(15) . ?
Fe1 N5' 1.988(15) 7_556 ?
Fe1 N1' 2.008(18) 7_556 ?
Fe1 N1' 2.008(18) . ?
N1 C1 1.331(4) . ?
N1 N2 1.367(3) . ?
N2 C3 1.352(6) . ?
N2 B1 1.562(3) . ?
C1 C2 1.400(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(5) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N3 C4 1.335(3) . ?
N3 N4 1.367(3) . ?
N4 C6 1.357(3) . ?
N4 B1 1.560(3) . ?
C4 C5 1.389(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N5 C7 1.338(3) . ?
N5 N6 1.368(3) . ?
N6 C9 1.358(3) . ?
N6 B1 1.555(3) . ?
C7 C8 1.393(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.377(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
B1 C10 1.609(3) . ?
C10 C11 1.393(7) . ?
C10 C15 1.404(3) . ?
C11 C12 1.372(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.366(4) . ?
C12 F1 1.376(4) . ?
C13 F2 1.345(2) . ?
C13 C14 1.372(4) . ?
C14 F3 1.351(3) . ?
C14 C15 1.372(3) . ?
C15 H15A 0.9500 . ?
N1' C1' 1.336(14) . ?
N1' N2' 1.367(13) . ?
N2' C3' 1.360(14) . ?
N2' B1' 1.559(11) . ?
C1' C2' 1.386(14) . ?
C1' H1'A 0.9500 . ?
C2' C3' 1.362(14) . ?
C2' H2' 0.9500 . ?
C3' H3' 0.9500 . ?
N3' C4' 1.318(13) . ?
N3' N4' 1.370(12) . ?
N4' C6' 1.363(12) . ?
N4' B1' 1.530(10) . ?
C4' C5' 1.393(13) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.359(12) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
N5' C7' 1.321(13) . ?
N5' N6' 1.352(13) . ?
N6' C9' 1.372(12) . ?
N6' B1' 1.527(11) . ?
C7' C8' 1.382(13) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.336(11) . ?
C8' H8' 0.9500 . ?
C9' H9' 0.9500 . ?
B1' C10' 1.616(12) . ?
C10' C11' 1.379(15) . ?
C10' C15' 1.414(11) . ?
C11' C12' 1.374(16) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.376(12) . ?
C12' F1' 1.379(15) . ?
C13' F2' 1.345(9) . ?
C13' C14' 1.372(12) . ?
C14' C15' 1.353(10) . ?
C14' F3' 1.365(11) . ?
C15' H15' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 7_556 . ?
N1 Fe1 N3 93.02(16) 7_556 . ?
N1 Fe1 N3 86.98(16) . . ?
N1 Fe1 N3 86.98(16) 7_556 7_556 ?
N1 Fe1 N3 93.02(16) . 7_556 ?
N3 Fe1 N3 180.0 . 7_556 ?
N1 Fe1 N5 89.13(16) 7_556 7_556 ?
N1 Fe1 N5 90.87(16) . 7_556 ?
N3 Fe1 N5 91.79(14) . 7_556 ?
N3 Fe1 N5 88.21(14) 7_556 7_556 ?
N1 Fe1 N5 90.87(16) 7_556 . ?
N1 Fe1 N5 89.13(16) . . ?
N3 Fe1 N5 88.21(14) . . ?
N3 Fe1 N5 91.79(14) 7_556 . ?
N5 Fe1 N5 180.0(3) 7_556 . ?
N1 Fe1 N3' 83.0(7) 7_556 7_556 ?
N1 Fe1 N3' 97.0(7) . 7_556 ?
N3 Fe1 N3' 172.2(4) . 7_556 ?
N3 Fe1 N3' 7.8(4) 7_556 7_556 ?
N5 Fe1 N3' 81.5(5) 7_556 7_556 ?
N5 Fe1 N3' 98.5(5) . 7_556 ?
N3' Fe1 N5' 88.5(7) . . ?
N3' Fe1 N5' 91.5(7) 7_556 . ?
N1 Fe1 N5' 92.1(6) 7_556 7_556 ?
N1 Fe1 N5' 87.9(6) . 7_556 ?
N3 Fe1 N5' 85.0(6) . 7_556 ?
N3 Fe1 N5' 95.0(6) 7_556 7_556 ?
N5 Fe1 N5' 7.3(5) 7_556 7_556 ?
N5 Fe1 N5' 172.7(5) . 7_556 ?
N3' Fe1 N5' 91.5(7) . 7_556 ?
N3' Fe1 N5' 88.5(7) 7_556 7_556 ?
N5' Fe1 N5' 180.0(14) . 7_556 ?
N1 Fe1 N1' 7.7(5) 7_556 7_556 ?
N1 Fe1 N1' 172.3(5) . 7_556 ?
N3 Fe1 N1' 87.2(5) . 7_556 ?
N3 Fe1 N1' 92.8(5) 7_556 7_556 ?
N5 Fe1 N1' 84.3(5) 7_556 7_556 ?
N5 Fe1 N1' 95.7(5) . 7_556 ?
N3' Fe1 N1' 88.2(7) . . ?
N3' Fe1 N1' 91.8(7) 7_556 . ?
N5' Fe1 N1' 86.7(7) . . ?
N5' Fe1 N1' 93.3(7) 7_556 . ?
N1' Fe1 N1' 180.0 7_556 . ?
C1 N1 N2 107.1(3) . . ?
C1 N1 Fe1 130.6(3) . . ?
N2 N1 Fe1 122.3(3) . . ?
C3 N2 N1 108.5(3) . . ?
C3 N2 B1 135.0(3) . . ?
N1 N2 B1 116.5(3) . . ?
N1 C1 C2 110.7(3) . . ?
N1 C1 H1A 124.6 . . ?
C2 C1 H1A 124.6 . . ?
C3 C2 C1 104.1(4) . . ?
C3 C2 H2A 128.0 . . ?
C1 C2 H2A 128.0 . . ?
N2 C3 C2 109.6(4) . . ?
N2 C3 H3A 125.2 . . ?
C2 C3 H3A 125.2 . . ?
C4 N3 N4 106.6(3) . . ?
C4 N3 Fe1 134.6(2) . . ?
N4 N3 Fe1 118.74(19) . . ?
C6 N4 N3 109.0(2) . . ?
C6 N4 B1 130.6(2) . . ?
N3 N4 B1 120.3(2) . . ?
N3 C4 C5 110.7(2) . . ?
N3 C4 H4A 124.6 . . ?
C5 C4 H4A 124.6 . . ?
C6 C5 C4 105.0(2) . . ?
C6 C5 H5A 127.5 . . ?
C4 C5 H5A 127.5 . . ?
N4 C6 C5 108.7(2) . . ?
N4 C6 H6A 125.7 . . ?
C5 C6 H6A 125.7 . . ?
C7 N5 N6 106.4(3) . . ?
C7 N5 Fe1 130.8(2) . . ?
N6 N5 Fe1 121.7(2) . . ?
C9 N6 N5 109.3(2) . . ?
C9 N6 B1 133.9(2) . . ?
N5 N6 B1 116.8(2) . . ?
N5 C7 C8 110.9(3) . . ?
N5 C7 H7A 124.5 . . ?
C8 C7 H7A 124.5 . . ?
C9 C8 C7 104.8(2) . . ?
C9 C8 H8A 127.6 . . ?
C7 C8 H8A 127.6 . . ?
N6 C9 C8 108.6(2) . . ?
N6 C9 H9A 125.7 . . ?
C8 C9 H9A 125.7 . . ?
N6 B1 N4 107.1(2) . . ?
N6 B1 N2 104.9(2) . . ?
N4 B1 N2 106.9(2) . . ?
N6 B1 C10 114.9(2) . . ?
N4 B1 C10 106.68(19) . . ?
N2 B1 C10 115.8(2) . . ?
C11 C10 C15 116.3(5) . . ?
C11 C10 B1 121.3(4) . . ?
C15 C10 B1 121.38(19) . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 F1 119.0(3) . . ?
C11 C12 F1 119.5(5) . . ?
F2 C13 C12 120.8(2) . . ?
F2 C13 C14 121.1(2) . . ?
C12 C13 C14 118.1(2) . . ?
F3 C14 C15 120.4(2) . . ?
F3 C14 C13 118.0(2) . . ?
C15 C14 C13 121.6(2) . . ?
C14 C15 C10 121.0(2) . . ?
C14 C15 H15A 119.5 . . ?
C10 C15 H15A 119.5 . . ?
C1' N1' N2' 105.7(13) . . ?
C1' N1' Fe1 133.5(14) . . ?
N2' N1' Fe1 120.0(11) . . ?
C3' N2' N1' 109.5(13) . . ?
C3' N2' B1' 131.7(16) . . ?
N1' N2' B1' 117.7(12) . . ?
N1' C1' C2' 110.4(15) . . ?
N1' C1' H1'A 124.8 . . ?
C2' C1' H1'A 124.8 . . ?
C3' C2' C1' 105.5(15) . . ?
C3' C2' H2' 127.2 . . ?
C1' C2' H2' 127.2 . . ?
C2' C3' N2' 107.9(14) . . ?
C2' C3' H3' 126.0 . . ?
N2' C3' H3' 126.0 . . ?
C4' N3' N4' 109.2(11) . . ?
C4' N3' Fe1 128.8(11) . . ?
N4' N3' Fe1 121.1(10) . . ?
C6' N4' N3' 106.6(10) . . ?
C6' N4' B1' 135.0(11) . . ?
N3' N4' B1' 118.2(11) . . ?
N3' C4' C5' 109.1(11) . . ?
N3' C4' H4' 125.5 . . ?
C5' C4' H4' 125.5 . . ?
C6' C5' C4' 105.6(10) . . ?
C6' C5' H5' 127.2 . . ?
C4' C5' H5' 127.2 . . ?
C5' C6' N4' 109.6(10) . . ?
C5' C6' H6' 125.2 . . ?
N4' C6' H6' 125.2 . . ?
C7' N5' N6' 109.0(11) . . ?
C7' N5' Fe1 132.1(12) . . ?
N6' N5' Fe1 118.6(9) . . ?
N5' N6' C9' 107.3(10) . . ?
N5' N6' B1' 121.0(11) . . ?
C9' N6' B1' 131.7(11) . . ?
N5' C7' C8' 108.0(11) . . ?
N5' C7' H7' 126.0 . . ?
C8' C7' H7' 126.0 . . ?
C9' C8' C7' 107.5(10) . . ?
C9' C8' H8' 126.2 . . ?
C7' C8' H8' 126.2 . . ?
C8' C9' N6' 108.0(10) . . ?
C8' C9' H9' 126.0 . . ?
N6' C9' H9' 126.0 . . ?
N6' B1' N4' 108.2(11) . . ?
N6' B1' N2' 107.3(11) . . ?
N4' B1' N2' 104.3(9) . . ?
N6' B1' C10' 107.3(8) . . ?
N4' B1' C10' 116.7(9) . . ?
N2' B1' C10' 112.6(9) . . ?
C11' C10' C15' 116.5(11) . . ?
C11' C10' B1' 122.2(10) . . ?
C15' C10' B1' 119.0(7) . . ?
C12' C11' C10' 120.9(17) . . ?
C12' C11' H11' 119.5 . . ?
C10' C11' H11' 119.5 . . ?
C11' C12' C13' 121.4(12) . . ?
C11' C12' F1' 117.6(17) . . ?
C13' C12' F1' 120.9(15) . . ?
F2' C13' C14' 120.8(9) . . ?
F2' C13' C12' 121.0(9) . . ?
C14' C13' C12' 118.2(8) . . ?
C15' C14' F3' 120.4(9) . . ?
C15' C14' C13' 121.1(9) . . ?
F3' C14' C13' 118.5(8) . . ?
C14' C15' C10' 121.6(9) . . ?
C14' C15' H15' 119.2 . . ?
C10' C15' H15' 119.2 . . ?

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
C1 N1 N2 C3 -2.6(13) . . . . ?
Fe1 N1 N2 C3 174.5(12) . . . . ?
C1 N1 N2 B1 179.8(4) . . . . ?
Fe1 N1 N2 B1 -3.1(3) . . . . ?
N2 N1 C1 C2 2.7(8) . . . . ?
Fe1 N1 C1 C2 -174.0(4) . . . . ?
N1 C1 C2 C3 -1.8(14) . . . . ?
N1 N2 C3 C2 1.5(19) . . . . ?
B1 N2 C3 C2 178.5(6) . . . . ?
C1 C2 C3 N2 0.1(19) . . . . ?
C4 N3 N4 C6 0.0(5) . . . . ?
Fe1 N3 N4 C6 -178.7(3) . . . . ?
C4 N3 N4 B1 -176.0(3) . . . . ?
Fe1 N3 N4 B1 5.3(5) . . . . ?
N4 N3 C4 C5 0.2(6) . . . . ?
Fe1 N3 C4 C5 178.5(4) . . . . ?
N3 C4 C5 C6 -0.3(5) . . . . ?
N3 N4 C6 C5 -0.1(4) . . . . ?
B1 N4 C6 C5 175.3(3) . . . . ?
C4 C5 C6 N4 0.2(4) . . . . ?
C7 N5 N6 C9 1.6(6) . . . . ?
Fe1 N5 N6 C9 -167.5(3) . . . . ?
C7 N5 N6 B1 178.8(4) . . . . ?
Fe1 N5 N6 B1 9.6(6) . . . . ?
N6 N5 C7 C8 -0.9(6) . . . . ?
Fe1 N5 C7 C8 166.8(4) . . . . ?
N5 C7 C8 C9 -0.2(5) . . . . ?
N5 N6 C9 C8 -1.8(5) . . . . ?
B1 N6 C9 C8 -178.2(4) . . . . ?
C7 C8 C9 N6 1.2(4) . . . . ?
C9 N6 B1 N4 -134.4(5) . . . . ?
N5 N6 B1 N4 49.3(5) . . . . ?
C9 N6 B1 N2 112.1(5) . . . . ?
N5 N6 B1 N2 -64.1(4) . . . . ?
C9 N6 B1 C10 -16.1(6) . . . . ?
N5 N6 B1 C10 167.6(4) . . . . ?
C6 N4 B1 N6 125.9(4) . . . . ?
N3 N4 B1 N6 -59.1(4) . . . . ?
C6 N4 B1 N2 -122.0(4) . . . . ?
N3 N4 B1 N2 53.0(4) . . . . ?
C6 N4 B1 C10 2.4(4) . . . . ?
N3 N4 B1 C10 177.5(3) . . . . ?
C3 N2 B1 N6 -116.5(16) . . . . ?
N1 N2 B1 N6 60.2(3) . . . . ?
C3 N2 B1 N4 129.9(16) . . . . ?
N1 N2 B1 N4 -53.3(3) . . . . ?
C3 N2 B1 C10 11.2(16) . . . . ?
N1 N2 B1 C10 -172.03(19) . . . . ?
N6 B1 C10 C11 -34.4(5) . . . . ?
N4 B1 C10 C11 84.2(4) . . . . ?
N2 B1 C10 C11 -157.0(4) . . . . ?
N6 B1 C10 C15 157.6(3) . . . . ?
N4 B1 C10 C15 -83.8(3) . . . . ?
N2 B1 C10 C15 35.0(3) . . . . ?
C15 C10 C11 C12 -2.5(7) . . . . ?
B1 C10 C11 C12 -171.1(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C10 C11 C12 F1 -177.9(5) . . . . ?
C11 C12 C13 F2 179.5(4) . . . . ?
F1 C12 C13 F2 -1.3(5) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
F1 C12 C13 C14 179.5(4) . . . . ?
F2 C13 C14 F3 -0.7(4) . . . . ?
C12 C13 C14 F3 178.5(2) . . . . ?
F2 C13 C14 C15 -179.7(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
F3 C14 C15 C10 -179.8(2) . . . . ?
C13 C14 C15 C10 -0.9(4) . . . . ?
C11 C10 C15 C14 2.3(4) . . . . ?
B1 C10 C15 C14 170.9(2) . . . . ?
C1' N1' N2' C3' 7(6) . . . . ?
Fe1 N1' N2' C3' -163(5) . . . . ?
C1' N1' N2' B1' 176(2) . . . . ?
Fe1 N1' N2' B1' 5.6(17) . . . . ?
N2' N1' C1' C2' -10(4) . . . . ?
Fe1 N1' C1' C2' 159(2) . . . . ?
N1' C1' C2' C3' 10(6) . . . . ?
C1' C2' C3' N2' -5(8) . . . . ?
N1' N2' C3' C2' -1(8) . . . . ?
B1' N2' C3' C2' -168(3) . . . . ?
C4' N3' N4' C6' 1(3) . . . . ?
Fe1 N3' N4' C6' 170.7(15) . . . . ?
C4' N3' N4' B1' -174.4(17) . . . . ?
Fe1 N3' N4' B1' -4(3) . . . . ?
N4' N3' C4' C5' -2(3) . . . . ?
Fe1 N3' C4' C5' -170.6(17) . . . . ?
N3' C4' C5' C6' 2(2) . . . . ?
C4' C5' C6' N4' -1(2) . . . . ?
N3' N4' C6' C5' 1(2) . . . . ?
B1' N4' C6' C5' 174.4(17) . . . . ?
C7' N5' N6' C9' 4(3) . . . . ?
Fe1 N5' N6' C9' 177.9(15) . . . . ?
C7' N5' N6' B1' -175.5(19) . . . . ?
Fe1 N5' N6' B1' -1(3) . . . . ?
N6' N5' C7' C8' -3(3) . . . . ?
Fe1 N5' C7' C8' -176.2(18) . . . . ?
N5' C7' C8' C9' 1(3) . . . . ?
C7' C8' C9' N6' 1(2) . . . . ?
N5' N6' C9' C8' -3(2) . . . . ?
B1' N6' C9' C8' 176.1(19) . . . . ?
N5' N6' B1' N4' 56(2) . . . . ?
C9' N6' B1' N4' -123(2) . . . . ?
N5' N6' B1' N2' -56(2) . . . . ?
C9' N6' B1' N2' 125(2) . . . . ?
N5' N6' B1' C10' -177.6(19) . . . . ?
C9' N6' B1' C10' 4(3) . . . . ?
C6' N4' B1' N6' 135(2) . . . . ?
N3' N4' B1' N6' -52(2) . . . . ?
C6' N4' B1' N2' -111(2) . . . . ?
N3' N4' B1' N2' 62.0(19) . . . . ?
C6' N4' B1' C10' 14(2) . . . . ?
N3' N4' B1' C10' -173.1(16) . . . . ?
C3' N2' B1' N6' -141(6) . . . . ?
N1' N2' B1' N6' 52.7(15) . . . . ?
C3' N2' B1' N4' 104(6) . . . . ?
N1' N2' B1' N4' -62.0(14) . . . . ?
C3' N2' B1' C10' -23(6) . . . . ?
N1' N2' B1' C10' 170.5(11) . . . . ?
N6' B1' C10' C11' -84(3) . . . . ?
N4' B1' C10' C11' 37(3) . . . . ?
N2' B1' C10' C11' 158(3) . . . . ?
N6' B1' C10' C15' 78.1(13) . . . . ?
N4' B1' C10' C15' -160.4(10) . . . . ?
N2' B1' C10' C15' -39.7(11) . . . . ?
C15' C10' C11' C12' 5(5) . . . . ?
B1' C10' C11' C12' 168(3) . . . . ?
C10' C11' C12' C13' -7(5) . . . . ?
C10' C11' C12' F1' 169(3) . . . . ?
C11' C12' C13' F2' -174(3) . . . . ?
F1' C12' C13' F2' 9.9(17) . . . . ?
C11' C12' C13' C14' 4(3) . . . . ?
F1' C12' C13' C14' -171.5(13) . . . . ?
F2' C13' C14' C15' 178.8(9) . . . . ?
C12' C13' C14' C15' 0.1(15) . . . . ?
F2' C13' C14' F3' -1.9(15) . . . . ?
C12' C13' C14' F3' 179.4(9) . . . . ?
F3' C14' C15' C10' 178.9(9) . . . . ?
C13' C14' C15' C10' -1.7(14) . . . . ?
C11' C10' C15' C14' -1(3) . . . . ?
B1' C10' C15' C14' -164.2(9) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.055



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
####################################################################### 
# 
# 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_22108z
_database_code_depnum_ccdc_archive 'CCDC 2244252'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 B F3 Mn N6 O3'
_chemical_formula_sum            'C18 H11 B F3 Mn N6 O3'
_chemical_formula_weight         482.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.0619(6)
_cell_length_b                   10.3783(7)
_cell_length_c                   13.2434(11)
_cell_angle_alpha                112.867(2)
_cell_angle_beta                 92.257(2)
_cell_angle_gamma                103.333(2)
_cell_volume                     983.12(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      32.06

_exptl_crystal_description       Block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   0.7014
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25684
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         32.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6818
_reflns_number_gt                5566
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev.825)(Huebschle, C. B., 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.4235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6818
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.053
_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
N1 N 0.61984(15) 0.38762(12) 0.21456(9) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.66601(15) 0.53514(12) 0.26240(9) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.76517(19) 0.34558(17) 0.20083(12) 0.0255(3) Uani 1 1 d . . . . .
H1A H 0.770510 0.247553 0.169657 0.031 Uiso 1 1 calc R U . . .
C2 C 0.90802(19) 0.46646(17) 0.23888(12) 0.0279(3) Uani 1 1 d . . . . .
H2A H 1.026087 0.467336 0.238529 0.033 Uiso 1 1 calc R U . . .
C3 C 0.83998(18) 0.58429(16) 0.27710(12) 0.0253(3) Uani 1 1 d . . . . .
H3A H 0.904274 0.683288 0.308458 0.030 Uiso 1 1 calc R U . . .
N3 N 0.34178(16) 0.43582(13) 0.11861(9) 0.0232(2) Uani 1 1 d . . . . .
N4 N 0.40499(15) 0.57950(12) 0.18615(9) 0.0223(2) Uani 1 1 d . . . . .
C4 C 0.2407(2) 0.42874(18) 0.03290(12) 0.0296(3) Uani 1 1 d . . . . .
H4A H 0.181037 0.341383 -0.027890 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2351(2) 0.56692(19) 0.04513(14) 0.0334(3) Uani 1 1 d . . . . .
H5A H 0.172826 0.591918 -0.003719 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3395(2) 0.65962(17) 0.14358(13) 0.0285(3) Uani 1 1 d . . . . .
H6A H 0.361672 0.762310 0.176043 0.034 Uiso 1 1 calc R U . . .
N5 N 0.33474(15) 0.41337(12) 0.32118(9) 0.0206(2) Uani 1 1 d . . . . .
N6 N 0.41161(15) 0.55926(12) 0.36611(9) 0.0201(2) Uani 1 1 d . . . . .
C7 C 0.23361(19) 0.38722(16) 0.39262(11) 0.0239(3) Uani 1 1 d . . . . .
H7A H 0.165287 0.294089 0.382347 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2424(2) 0.51536(17) 0.48406(12) 0.0274(3) Uani 1 1 d . . . . .
H8A H 0.183695 0.527113 0.546544 0.033 Uiso 1 1 calc R U . . .
C9 C 0.35492(19) 0.62105(16) 0.46372(11) 0.0251(3) Uani 1 1 d . . . . .
H9A H 0.387715 0.721648 0.510805 0.030 Uiso 1 1 calc R U . . .
B1 B 0.5276(2) 0.62135(16) 0.29503(12) 0.0203(3) Uani 1 1 d . . . . .
C10 C 0.62689(18) 0.79118(14) 0.35438(11) 0.0217(2) Uani 1 1 d . . . . .
C11 C 0.68277(19) 0.86277(16) 0.46832(12) 0.0262(3) Uani 1 1 d . . . . .
H11A H 0.650544 0.813535 0.514757 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7845(2) 1.00455(17) 0.51436(12) 0.0296(3) Uani 1 1 d . . . . .
F1 F 0.83917(16) 1.07215(13) 0.62429(8) 0.0523(3) Uani 1 1 d . . . . .
C13 C 0.8369(2) 1.07856(16) 0.45009(14) 0.0309(3) Uani 1 1 d . . . . .
F2 F 0.93903(14) 1.21458(10) 0.49476(10) 0.0427(3) Uani 1 1 d . . . . .
C14 C 0.7865(2) 1.00799(19) 0.33754(15) 0.0377(4) Uani 1 1 d . . . . .
F3 F 0.8427(2) 1.08003(16) 0.27507(12) 0.0733(5) Uani 1 1 d . . . . .
C15 C 0.6843(2) 0.86728(18) 0.28963(13) 0.0330(3) Uani 1 1 d . . . . .
H15 H 0.652219 0.821199 0.211546 0.040 Uiso 1 1 calc R U . . .
Mn1 Mn 0.36875(3) 0.27576(2) 0.16817(2) 0.02121(6) Uani 1 1 d . . . . .
C16 C 0.1409(2) 0.18587(16) 0.12706(12) 0.0295(3) Uani 1 1 d . . . . .
O1 O -0.00224(16) 0.12790(14) 0.09771(11) 0.0459(3) Uani 1 1 d . . . . .
C17 C 0.3975(2) 0.14603(16) 0.22237(12) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.4155(2) 0.06573(14) 0.25903(11) 0.0429(3) Uani 1 1 d . . . . .
C18 C 0.4068(2) 0.16215(16) 0.03283(12) 0.0258(3) Uani 1 1 d . . . . .
O3 O 0.42768(18) 0.08875(13) -0.05349(9) 0.0378(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
N1 C1 1.3367(18) . ?
N1 N2 1.3596(16) . ?
N1 Mn1 2.0216(12) . ?
N2 C3 1.3551(18) . ?
N2 B1 1.5589(19) . ?
C1 C2 1.397(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.379(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N3 C4 1.3389(18) . ?
N3 N4 1.3639(16) . ?
N3 Mn1 2.0592(12) . ?
N4 C6 1.3536(18) . ?
N4 B1 1.5645(19) . ?
C4 C5 1.391(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N5 C7 1.3386(17) . ?
N5 N6 1.3669(15) . ?
N5 Mn1 2.0485(11) . ?
N6 C9 1.3522(17) . ?
N6 B1 1.5617(19) . ?
C7 C8 1.392(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.374(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
B1 C10 1.609(2) . ?
C10 C11 1.3974(19) . ?
C10 C15 1.401(2) . ?
C11 C12 1.384(2) . ?
C11 H11A 0.9500 . ?
C12 F1 1.3487(17) . ?
C12 C13 1.371(2) . ?
C13 F2 1.3407(17) . ?
C13 C14 1.375(2) . ?
C14 F3 1.3427(19) . ?
C14 C15 1.378(2) . ?
C15 H15 0.9500 . ?
Mn1 C17 1.8064(16) . ?
Mn1 C18 1.8067(15) . ?
Mn1 C16 1.8100(16) . ?
C16 O1 1.1437(19) . ?
C17 O2 1.1472(19) . ?
C18 O3 1.1459(18) . ?

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
C1 N1 N2 107.09(12) . . ?
C1 N1 Mn1 132.22(10) . . ?
N2 N1 Mn1 120.50(9) . . ?
C3 N2 N1 109.28(11) . . ?
C3 N2 B1 129.76(12) . . ?
N1 N2 B1 120.94(11) . . ?
N1 C1 C2 110.25(13) . . ?
N1 C1 H1A 124.9 . . ?
C2 C1 H1A 124.9 . . ?
C3 C2 C1 104.83(13) . . ?
C3 C2 H2A 127.6 . . ?
C1 C2 H2A 127.6 . . ?
N2 C3 C2 108.54(13) . . ?
N2 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
C4 N3 N4 106.43(12) . . ?
C4 N3 Mn1 130.54(10) . . ?
N4 N3 Mn1 121.86(9) . . ?
C6 N4 N3 109.56(11) . . ?
C6 N4 B1 132.45(12) . . ?
N3 N4 B1 117.95(11) . . ?
N3 C4 C5 110.65(14) . . ?
N3 C4 H4A 124.7 . . ?
C5 C4 H4A 124.7 . . ?
C6 C5 C4 104.94(13) . . ?
C6 C5 H5A 127.5 . . ?
C4 C5 H5A 127.5 . . ?
N4 C6 C5 108.39(13) . . ?
N4 C6 H6A 125.8 . . ?
C5 C6 H6A 125.8 . . ?
C7 N5 N6 106.76(11) . . ?
C7 N5 Mn1 130.16(10) . . ?
N6 N5 Mn1 122.98(8) . . ?
C9 N6 N5 108.78(11) . . ?
C9 N6 B1 133.55(12) . . ?
N5 N6 B1 117.40(10) . . ?
N5 C7 C8 110.63(13) . . ?
N5 C7 H7A 124.7 . . ?
C8 C7 H7A 124.7 . . ?
C9 C8 C7 104.56(12) . . ?
C9 C8 H8A 127.7 . . ?
C7 C8 H8A 127.7 . . ?
N6 C9 C8 109.26(12) . . ?
N6 C9 H9A 125.4 . . ?
C8 C9 H9A 125.4 . . ?
N2 B1 N6 107.67(11) . . ?
N2 B1 N4 106.95(10) . . ?
N6 B1 N4 104.51(11) . . ?
N2 B1 C10 107.73(11) . . ?
N6 B1 C10 115.82(11) . . ?
N4 B1 C10 113.70(11) . . ?
C11 C10 C15 116.97(13) . . ?
C11 C10 B1 122.68(12) . . ?
C15 C10 B1 119.61(12) . . ?
C12 C11 C10 120.82(14) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
F1 C12 C13 118.15(14) . . ?
F1 C12 C11 120.34(14) . . ?
C13 C12 C11 121.48(14) . . ?
F2 C13 C12 121.24(15) . . ?
F2 C13 C14 120.48(15) . . ?
C12 C13 C14 118.24(14) . . ?
F3 C14 C13 117.74(15) . . ?
F3 C14 C15 120.77(16) . . ?
C13 C14 C15 121.48(15) . . ?
C14 C15 C10 120.96(14) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 Mn1 C18 91.25(6) . . ?
C17 Mn1 C16 90.85(7) . . ?
C18 Mn1 C16 89.00(7) . . ?
C17 Mn1 N1 92.38(6) . . ?
C18 Mn1 N1 92.44(6) . . ?
C16 Mn1 N1 176.43(6) . . ?
C17 Mn1 N5 90.65(6) . . ?
C18 Mn1 N5 177.05(6) . . ?
C16 Mn1 N5 93.23(6) . . ?
N1 Mn1 N5 85.23(5) . . ?
C17 Mn1 N3 175.59(6) . . ?
C18 Mn1 N3 92.72(6) . . ?
C16 Mn1 N3 91.15(6) . . ?
N1 Mn1 N3 85.52(5) . . ?
N5 Mn1 N3 85.31(5) . . ?
O1 C16 Mn1 177.86(14) . . ?
O2 C17 Mn1 178.52(13) . . ?
O3 C18 Mn1 178.72(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
C1 N1 N2 C3 0.67(15) . . . . ?
Mn1 N1 N2 C3 -174.86(9) . . . . ?
C1 N1 N2 B1 -177.41(11) . . . . ?
Mn1 N1 N2 B1 7.06(15) . . . . ?
N2 N1 C1 C2 -0.62(15) . . . . ?
Mn1 N1 C1 C2 174.18(10) . . . . ?
N1 C1 C2 C3 0.33(16) . . . . ?
N1 N2 C3 C2 -0.47(15) . . . . ?
B1 N2 C3 C2 177.39(13) . . . . ?
C1 C2 C3 N2 0.09(16) . . . . ?
C4 N3 N4 C6 1.60(16) . . . . ?
Mn1 N3 N4 C6 -167.23(10) . . . . ?
C4 N3 N4 B1 179.48(12) . . . . ?
Mn1 N3 N4 B1 10.66(16) . . . . ?
N4 N3 C4 C5 -1.09(18) . . . . ?
Mn1 N3 C4 C5 166.40(11) . . . . ?
N3 C4 C5 C6 0.19(19) . . . . ?
N3 N4 C6 C5 -1.51(17) . . . . ?
B1 N4 C6 C5 -178.98(14) . . . . ?
C4 C5 C6 N4 0.80(18) . . . . ?
C7 N5 N6 C9 -0.85(15) . . . . ?
Mn1 N5 N6 C9 175.89(9) . . . . ?
C7 N5 N6 B1 -175.73(11) . . . . ?
Mn1 N5 N6 B1 1.00(15) . . . . ?
N6 N5 C7 C8 0.47(16) . . . . ?
Mn1 N5 C7 C8 -175.95(10) . . . . ?
N5 C7 C8 C9 0.08(17) . . . . ?
N5 N6 C9 C8 0.92(16) . . . . ?
B1 N6 C9 C8 174.65(14) . . . . ?
C7 C8 C9 N6 -0.61(16) . . . . ?
C3 N2 B1 N6 -125.97(14) . . . . ?
N1 N2 B1 N6 51.68(15) . . . . ?
C3 N2 B1 N4 122.19(14) . . . . ?
N1 N2 B1 N4 -60.16(15) . . . . ?
C3 N2 B1 C10 -0.40(18) . . . . ?
N1 N2 B1 C10 177.25(11) . . . . ?
C9 N6 B1 N2 131.69(15) . . . . ?
N5 N6 B1 N2 -54.99(14) . . . . ?
C9 N6 B1 N4 -114.82(15) . . . . ?
N5 N6 B1 N4 58.50(14) . . . . ?
C9 N6 B1 C10 11.1(2) . . . . ?
N5 N6 B1 C10 -175.60(11) . . . . ?
C6 N4 B1 N2 -134.20(15) . . . . ?
N3 N4 B1 N2 48.51(15) . . . . ?
C6 N4 B1 N6 111.81(16) . . . . ?
N3 N4 B1 N6 -65.49(14) . . . . ?
C6 N4 B1 C10 -15.4(2) . . . . ?
N3 N4 B1 C10 167.29(11) . . . . ?
N2 B1 C10 C11 -88.80(16) . . . . ?
N6 B1 C10 C11 31.77(19) . . . . ?
N4 B1 C10 C11 152.86(13) . . . . ?
N2 B1 C10 C15 81.06(16) . . . . ?
N6 B1 C10 C15 -158.36(14) . . . . ?
N4 B1 C10 C15 -37.27(18) . . . . ?
C15 C10 C11 C12 2.5(2) . . . . ?
B1 C10 C11 C12 172.64(14) . . . . ?
C10 C11 C12 F1 -179.33(15) . . . . ?
C10 C11 C12 C13 -1.4(2) . . . . ?
F1 C12 C13 F2 -0.3(2) . . . . ?
C11 C12 C13 F2 -178.27(14) . . . . ?
F1 C12 C13 C14 177.63(16) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
F2 C13 C14 F3 -0.2(3) . . . . ?
C12 C13 C14 F3 -178.08(17) . . . . ?
F2 C13 C14 C15 178.77(16) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
F3 C14 C15 C10 179.30(17) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C11 C10 C15 C14 -2.1(2) . . . . ?
B1 C10 C15 C14 -172.49(16) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.059



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

data_22091z
_database_code_depnum_ccdc_archive 'CCDC 2244251'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22091z
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 B F3 N6 Tl, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C15.50 H12 B Cl F3 N6 Tl'
_chemical_formula_weight         589.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   18.9101(19)
_cell_length_b                   10.4677(12)
_cell_length_c                   19.1159(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.289(4)
_cell_angle_gamma                90
_cell_volume                     3783.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2942
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.38

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   0.5819
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    8.720
_shelx_estimated_absorpt_T_min   0.5819
_shelx_estimated_absorpt_T_max   0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3775
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer - Macalester University'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17512
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5784
_reflns_number_gt                4672
_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  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.1532P] 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         5784
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_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
Tl1 Tl 0.27088(2) 0.29534(2) 0.72077(2) 0.02747(4) Uani 1 1 d . . . . .
B1 B 0.31685(18) 0.6139(4) 0.64246(16) 0.0241(7) Uani 1 1 d . . . . .
N1 N 0.23504(13) 0.5967(3) 0.64351(12) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.20443(13) 0.4908(3) 0.67183(13) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.18577(18) 0.6669(3) 0.60965(16) 0.0297(7) Uani 1 1 d . . . . .
H1A H 0.194150 0.744395 0.585153 0.036 Uiso 1 1 calc R U . . .
C2 C 0.12110(18) 0.6071(4) 0.61667(17) 0.0372(8) Uani 1 1 d . . . . .
H2A H 0.076631 0.634124 0.598699 0.045 Uiso 1 1 calc R U . . .
N3 N 0.34949(13) 0.6033(3) 0.71772(12) 0.0253(5) Uani 1 1 d . . . . .
N4 N 0.33735(14) 0.5007(3) 0.75934(13) 0.0311(6) Uani 1 1 d . . . . .
C3 C 0.13564(17) 0.4986(4) 0.65583(18) 0.0358(8) Uani 1 1 d . . . . .
H3A H 0.101144 0.437720 0.669546 0.043 Uiso 1 1 calc R U . . .
C4 C 0.39561(17) 0.6831(3) 0.74916(16) 0.0306(7) Uani 1 1 d . . . . .
H4A H 0.412923 0.760846 0.730221 0.037 Uiso 1 1 calc R U . . .
C5 C 0.41338(18) 0.6329(4) 0.81318(17) 0.0368(8) Uani 1 1 d . . . . .
H5A H 0.444540 0.667948 0.847258 0.044 Uiso 1 1 calc R U . . .
N5 N 0.32971(14) 0.7529(3) 0.61936(13) 0.0260(6) Uani 1 1 d . . . . .
N6 N 0.29905(15) 0.8496(3) 0.65753(14) 0.0319(6) Uani 1 1 d . . . . .
C6 C 0.37581(19) 0.5201(4) 0.81697(17) 0.0380(9) Uani 1 1 d . . . . .
H6A H 0.377197 0.463381 0.855756 0.046 Uiso 1 1 calc R U . . .
C7 C 0.36751(19) 0.8015(4) 0.56621(16) 0.0345(8) Uani 1 1 d . . . . .
H7A H 0.393386 0.753924 0.532659 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3620(2) 0.9324(4) 0.56908(19) 0.0446(10) Uani 1 1 d . . . . .
H8A H 0.383111 0.993155 0.538705 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3189(2) 0.9562(4) 0.62613(18) 0.0385(8) Uani 1 1 d . . . . .
H9A H 0.305234 1.039251 0.640875 0.046 Uiso 1 1 calc R U . . .
C10 C 0.35294(16) 0.5108(3) 0.59152(14) 0.0235(6) Uani 1 1 d . . . . .
C11 C 0.31420(17) 0.4460(3) 0.54015(15) 0.0291(7) Uani 1 1 d . . . . .
H11A H 0.265674 0.465881 0.533103 0.035 Uiso 1 1 calc R U . . .
C12 C 0.34579(18) 0.3532(4) 0.49955(15) 0.0322(8) Uani 1 1 d . . . . .
F1 F 0.30823(12) 0.2887(2) 0.45096(11) 0.0514(6) Uani 1 1 d . . . . .
C13 C 0.4164(2) 0.3225(3) 0.50836(16) 0.0320(8) Uani 1 1 d . . . . .
F2 F 0.44678(12) 0.2299(2) 0.46963(10) 0.0459(6) Uani 1 1 d . . . . .
C14 C 0.45504(17) 0.3873(4) 0.55767(16) 0.0322(7) Uani 1 1 d . . . . .
F3 F 0.52450(11) 0.3577(2) 0.56518(10) 0.0472(6) Uani 1 1 d . . . . .
C15 C 0.42462(17) 0.4788(3) 0.59969(16) 0.0291(7) Uani 1 1 d . . . . .
H15A H 0.452329 0.520507 0.634420 0.035 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.2428(8) 0.750000 0.074(2) Uani 1 2 d S T P . .
H16A H 0.468090 0.298205 0.777476 0.089 Uiso 0.5 1 calc R U P . .
H16B H 0.531910 0.298206 0.722525 0.089 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.44933(5) 0.14488(16) 0.69250(6) 0.0704(4) 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
Tl1 N2 2.574(3) . ?
Tl1 N4 2.595(3) . ?
Tl1 N6 2.741(3) 4_546 ?
B1 N5 1.540(5) . ?
B1 N1 1.558(4) . ?
B1 N3 1.567(4) . ?
B1 C10 1.608(4) . ?
N1 C1 1.350(4) . ?
N1 N2 1.364(4) . ?
N2 C3 1.337(4) . ?
C1 C2 1.381(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(5) . ?
C2 H2A 0.9500 . ?
N3 C4 1.346(4) . ?
N3 N4 1.357(4) . ?
N4 C6 1.332(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9500 . ?
N5 C7 1.345(4) . ?
N5 N6 1.378(4) . ?
N6 C9 1.322(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.398(4) . ?
C10 C15 1.404(4) . ?
C11 C12 1.381(4) . ?
C11 H11A 0.9500 . ?
C12 F1 1.348(4) . ?
C12 C13 1.384(5) . ?
C13 F2 1.349(4) . ?
C13 C14 1.369(5) . ?
C14 F3 1.356(4) . ?
C14 C15 1.378(4) . ?
C15 H15A 0.9500 . ?
C16 Cl1 1.779(5) . ?
C16 Cl1 1.779(5) 2_656 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Tl1 N4 71.33(9) . . ?
N2 Tl1 N6 84.67(8) . 4_546 ?
N4 Tl1 N6 79.76(9) . 4_546 ?
N5 B1 N1 105.8(3) . . ?
N5 B1 N3 105.5(3) . . ?
N1 B1 N3 111.5(2) . . ?
N5 B1 C10 113.1(2) . . ?
N1 B1 C10 110.8(3) . . ?
N3 B1 C10 110.0(3) . . ?
C1 N1 N2 109.9(3) . . ?
C1 N1 B1 127.9(3) . . ?
N2 N1 B1 121.5(2) . . ?
C3 N2 N1 105.9(3) . . ?
C3 N2 Tl1 127.2(2) . . ?
N1 N2 Tl1 125.64(18) . . ?
N1 C1 C2 108.4(3) . . ?
N1 C1 H1A 125.8 . . ?
C2 C1 H1A 125.8 . . ?
C1 C2 C3 104.5(3) . . ?
C1 C2 H2A 127.7 . . ?
C3 C2 H2A 127.7 . . ?
C4 N3 N4 109.9(3) . . ?
C4 N3 B1 128.1(3) . . ?
N4 N3 B1 121.8(3) . . ?
C6 N4 N3 105.7(3) . . ?
C6 N4 Tl1 128.5(2) . . ?
N3 N4 Tl1 124.91(18) . . ?
N2 C3 C2 111.3(3) . . ?
N2 C3 H3A 124.3 . . ?
C2 C3 H3A 124.3 . . ?
N3 C4 C5 108.4(3) . . ?
N3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
C4 C5 C6 104.5(3) . . ?
C4 C5 H5A 127.7 . . ?
C6 C5 H5A 127.7 . . ?
C7 N5 N6 110.4(3) . . ?
C7 N5 B1 131.2(3) . . ?
N6 N5 B1 118.3(2) . . ?
C9 N6 N5 105.0(3) . . ?
C9 N6 Tl1 134.4(2) . 4_556 ?
N5 N6 Tl1 120.2(2) . 4_556 ?
N4 C6 C5 111.4(3) . . ?
N4 C6 H6A 124.3 . . ?
C5 C6 H6A 124.3 . . ?
N5 C7 C8 107.8(3) . . ?
N5 C7 H7A 126.1 . . ?
C8 C7 H7A 126.1 . . ?
C7 C8 C9 104.8(3) . . ?
C7 C8 H8A 127.6 . . ?
C9 C8 H8A 127.6 . . ?
N6 C9 C8 112.0(3) . . ?
N6 C9 H9A 124.0 . . ?
C8 C9 H9A 124.0 . . ?
C11 C10 C15 117.6(3) . . ?
C11 C10 B1 121.9(3) . . ?
C15 C10 B1 120.4(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
F1 C12 C11 120.8(3) . . ?
F1 C12 C13 118.2(3) . . ?
C11 C12 C13 121.0(3) . . ?
F2 C13 C14 120.4(3) . . ?
F2 C13 C12 120.9(3) . . ?
C14 C13 C12 118.7(3) . . ?
F3 C14 C13 118.2(3) . . ?
F3 C14 C15 120.3(3) . . ?
C13 C14 C15 121.5(3) . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
Cl1 C16 Cl1 109.7(5) . 2_656 ?
Cl1 C16 H16A 109.7 . . ?
Cl1 C16 H16A 109.7 2_656 . ?
Cl1 C16 H16B 109.7 . . ?
Cl1 C16 H16B 109.7 2_656 . ?
H16A C16 H16B 108.2 . . ?

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
N5 B1 N1 C1 21.0(4) . . . . ?
N3 B1 N1 C1 135.3(3) . . . . ?
C10 B1 N1 C1 -101.9(4) . . . . ?
N5 B1 N1 N2 -169.9(2) . . . . ?
N3 B1 N1 N2 -55.6(4) . . . . ?
C10 B1 N1 N2 67.2(3) . . . . ?
C1 N1 N2 C3 -1.1(3) . . . . ?
B1 N1 N2 C3 -172.0(3) . . . . ?
C1 N1 N2 Tl1 166.68(19) . . . . ?
B1 N1 N2 Tl1 -4.2(4) . . . . ?
N2 N1 C1 C2 0.9(4) . . . . ?
B1 N1 C1 C2 171.0(3) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N5 B1 N3 C4 -16.7(4) . . . . ?
N1 B1 N3 C4 -131.1(3) . . . . ?
C10 B1 N3 C4 105.6(4) . . . . ?
N5 B1 N3 N4 168.4(3) . . . . ?
N1 B1 N3 N4 54.1(4) . . . . ?
C10 B1 N3 N4 -69.2(3) . . . . ?
C4 N3 N4 C6 1.0(3) . . . . ?
B1 N3 N4 C6 176.7(3) . . . . ?
C4 N3 N4 Tl1 -169.1(2) . . . . ?
B1 N3 N4 Tl1 6.6(4) . . . . ?
N1 N2 C3 C2 0.9(4) . . . . ?
Tl1 N2 C3 C2 -166.6(2) . . . . ?
C1 C2 C3 N2 -0.3(4) . . . . ?
N4 N3 C4 C5 -0.9(4) . . . . ?
B1 N3 C4 C5 -176.3(3) . . . . ?
N3 C4 C5 C6 0.5(4) . . . . ?
N1 B1 N5 C7 -124.1(3) . . . . ?
N3 B1 N5 C7 117.6(4) . . . . ?
C10 B1 N5 C7 -2.7(5) . . . . ?
N1 B1 N5 N6 56.2(3) . . . . ?
N3 B1 N5 N6 -62.1(3) . . . . ?
C10 B1 N5 N6 177.6(3) . . . . ?
C7 N5 N6 C9 0.3(4) . . . . ?
B1 N5 N6 C9 -180.0(3) . . . . ?
C7 N5 N6 Tl1 -173.3(2) . . . 4_556 ?
B1 N5 N6 Tl1 6.4(3) . . . 4_556 ?
N3 N4 C6 C5 -0.7(4) . . . . ?
Tl1 N4 C6 C5 168.9(2) . . . . ?
C4 C5 C6 N4 0.1(4) . . . . ?
N6 N5 C7 C8 0.1(4) . . . . ?
B1 N5 C7 C8 -179.6(3) . . . . ?
N5 C7 C8 C9 -0.4(4) . . . . ?
N5 N6 C9 C8 -0.5(4) . . . . ?
Tl1 N6 C9 C8 171.7(2) 4_556 . . . ?
C7 C8 C9 N6 0.6(5) . . . . ?
N5 B1 C10 C11 -99.8(3) . . . . ?
N1 B1 C10 C11 18.7(4) . . . . ?
N3 B1 C10 C11 142.5(3) . . . . ?
N5 B1 C10 C15 83.2(4) . . . . ?
N1 B1 C10 C15 -158.3(3) . . . . ?
N3 B1 C10 C15 -34.6(4) . . . . ?
C15 C10 C11 C12 0.5(5) . . . . ?
B1 C10 C11 C12 -176.7(3) . . . . ?
C10 C11 C12 F1 178.6(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
F1 C12 C13 F2 -0.4(5) . . . . ?
C11 C12 C13 F2 178.6(3) . . . . ?
F1 C12 C13 C14 -179.9(3) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
F2 C13 C14 F3 1.4(5) . . . . ?
C12 C13 C14 F3 -179.1(3) . . . . ?
F2 C13 C14 C15 -177.5(3) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
F3 C14 C15 C10 179.2(3) . . . . ?
C13 C14 C15 C10 -1.9(5) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
B1 C10 C15 C14 177.8(3) . . . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.120


# start Validation Reply Form
_vrf_PLAT042_22091z              
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ Please Check
RESPONSE: Crystallographer perfers reporting contents of the asymmetric unit.
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
####################################################################### 
# 
# 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_22112z
_database_code_depnum_ccdc_archive 'CCDC 2244253'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22112z
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H12 B F6 Mo N6 O3, C8 H20 N'
_chemical_formula_sum            'C28 H32 B F6 Mo N7 O3'
_chemical_formula_weight         735.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.0815(6)
_cell_length_b                   15.9381(10)
_cell_length_c                   21.3866(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.793(3)
_cell_angle_gamma                90
_cell_volume                     3073.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2871
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.76

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.6342
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29027
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.918
_diffrn_reflns_theta_max         30.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9326
_reflns_number_gt                6630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.2791P] 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         9326
_refine_ls_number_parameters     445
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6683(2) 0.20172(11) 0.67508(8) 0.0179(4) Uani 1 1 d . . . . .
N2 N 0.6263(2) 0.24822(11) 0.62187(8) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.6728(2) 0.25478(14) 0.72357(11) 0.0211(5) Uani 1 1 d . . . . .
H1A H 0.698116 0.239218 0.766371 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6356(3) 0.33601(14) 0.70322(11) 0.0235(5) Uani 1 1 d . . . . .
H2A H 0.631392 0.385081 0.728159 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6065(3) 0.32891(14) 0.63873(11) 0.0213(5) Uani 1 1 d . . . . .
H3A H 0.577082 0.373570 0.610566 0.026 Uiso 1 1 calc R U . . .
N3 N 0.8353(2) 0.11823(11) 0.58707(9) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.7653(2) 0.17258(11) 0.54309(9) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.9575(3) 0.09254(14) 0.56381(12) 0.0226(5) Uani 1 1 d . . . . .
H4A H 1.028158 0.055077 0.584826 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9685(3) 0.12740(14) 0.50495(12) 0.0249(5) Uani 1 1 d . . . . .
H5A H 1.044625 0.119138 0.478689 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8438(3) 0.17659(14) 0.49351(11) 0.0228(5) Uani 1 1 d . . . . .
H6A H 0.817175 0.208483 0.456374 0.027 Uiso 1 1 calc R U . . .
N5 N 0.5237(2) 0.07332(11) 0.59527(9) 0.0179(4) Uani 1 1 d . . . . .
N6 N 0.5016(2) 0.13487(11) 0.55049(9) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.4221(3) 0.01433(14) 0.57897(11) 0.0226(5) Uani 1 1 d . . . . .
H7A H 0.411031 -0.035621 0.602189 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3345(3) 0.03569(15) 0.52347(12) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.254277 0.004823 0.502157 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3897(3) 0.11105(14) 0.50642(11) 0.0217(5) Uani 1 1 d . . . . .
H9A H 0.355161 0.141820 0.469542 0.026 Uiso 1 1 calc R U . . .
B1 B 0.6113(3) 0.21005(16) 0.55439(12) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.5568(3) 0.28518(14) 0.50583(10) 0.0195(5) Uani 1 1 d . . . . .
C11 C 0.4063(3) 0.30210(14) 0.48858(10) 0.0205(5) Uani 1 1 d . . . . .
H11A H 0.334152 0.268241 0.505231 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3594(3) 0.36743(14) 0.44755(11) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.4611(3) 0.41967(14) 0.42395(11) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.429222 0.463096 0.395044 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6111(3) 0.40725(14) 0.44346(11) 0.0225(5) Uani 1 1 d . . . . .
C15 C 0.6574(3) 0.34101(14) 0.48404(11) 0.0215(5) Uani 1 1 d . . . . .
H15A H 0.760286 0.333882 0.497123 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1971(3) 0.37850(16) 0.42627(12) 0.0304(6) Uani 1 1 d . . . . .
F1 F 0.11198(17) 0.35353(11) 0.46953(8) 0.0445(4) Uani 1 1 d . . . . .
F2 F 0.15476(19) 0.33341(12) 0.37440(8) 0.0556(5) Uani 1 1 d . . . . .
F3 F 0.16141(18) 0.45768(10) 0.41205(8) 0.0433(4) Uani 1 1 d . . . . .
C17 C 0.7246(3) 0.46144(15) 0.41859(12) 0.0286(6) Uani 1 1 d . . . . .
F4 F 0.67140(19) 0.53687(10) 0.40064(9) 0.0546(5) Uani 1 1 d . . . . .
F5 F 0.84277(18) 0.47464(10) 0.46095(8) 0.0437(4) Uani 1 1 d . . . . .
F6 F 0.77703(19) 0.42783(11) 0.36849(8) 0.0472(4) Uani 1 1 d . . . . .
Mo1 Mo 0.72228(2) 0.06499(2) 0.66868(2) 0.01778(6) Uani 1 1 d . . . . .
O1 O 0.7885(2) -0.12162(10) 0.63974(8) 0.0321(4) Uani 1 1 d . . . . .
C18 C 0.7629(3) -0.05088(14) 0.65100(11) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.5396(2) 0.00371(13) 0.77376(9) 0.0452(5) Uani 1 1 d . . . . .
C19 C 0.6075(3) 0.02684(15) 0.73407(12) 0.0255(5) Uani 1 1 d . . . . .
O3 O 0.9836(2) 0.04619(11) 0.77546(8) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.8887(3) 0.05697(13) 0.73371(11) 0.0214(5) Uani 1 1 d . . . . .
N7 N 0.8301(2) 0.71295(14) 0.26279(11) 0.0245(5) Uani 0.879(2) 1 d D . P A 1
C21 C 0.8343(3) 0.65633(18) 0.32043(14) 0.0322(7) Uani 0.879(2) 1 d D . P A 1
H21A H 0.741934 0.665096 0.339931 0.039 Uiso 0.879(2) 1 calc R U P A 1
H21B H 0.834973 0.597228 0.306219 0.039 Uiso 0.879(2) 1 calc R U P A 1
C22 C 0.9651(5) 0.6694(2) 0.37046(16) 0.0431(10) Uani 0.879(2) 1 d D . P A 1
H22A H 0.958624 0.629900 0.405124 0.065 Uiso 0.879(2) 1 calc R U P A 1
H22B H 0.963527 0.727013 0.386468 0.065 Uiso 0.879(2) 1 calc R U P A 1
H22C H 1.057576 0.659898 0.352140 0.065 Uiso 0.879(2) 1 calc R U P A 1
C23 C 0.9641(3) 0.69014(18) 0.22920(13) 0.0254(6) Uani 0.879(2) 1 d D . P A 1
H23A H 1.055265 0.702906 0.257723 0.030 Uiso 0.879(2) 1 calc R U P A 1
H23B H 0.962438 0.628882 0.221482 0.030 Uiso 0.879(2) 1 calc R U P A 1
C24 C 0.9730(4) 0.7346(2) 0.16713(17) 0.0332(8) Uani 0.879(2) 1 d D . P A 1
H24A H 1.064869 0.718470 0.150418 0.050 Uiso 0.879(2) 1 calc R U P A 1
H24B H 0.972167 0.795401 0.173772 0.050 Uiso 0.879(2) 1 calc R U P A 1
H24C H 0.887719 0.718583 0.137062 0.050 Uiso 0.879(2) 1 calc R U P A 1
C25 C 0.8406(3) 0.80421(17) 0.28129(15) 0.0301(7) Uani 0.879(2) 1 d D . P A 1
H25A H 0.832103 0.838558 0.242462 0.036 Uiso 0.879(2) 1 calc R U P A 1
H25B H 0.940062 0.814566 0.304303 0.036 Uiso 0.879(2) 1 calc R U P A 1
C26 C 0.7248(5) 0.8339(2) 0.32188(18) 0.0473(10) Uani 0.879(2) 1 d D . P A 1
H26A H 0.732183 0.894849 0.327217 0.071 Uiso 0.879(2) 1 calc R U P A 1
H26B H 0.741590 0.806615 0.363183 0.071 Uiso 0.879(2) 1 calc R U P A 1
H26C H 0.625762 0.819305 0.301467 0.071 Uiso 0.879(2) 1 calc R U P A 1
C27 C 0.6887(3) 0.6976(2) 0.22049(15) 0.0348(8) Uani 0.879(2) 1 d D . P A 1
H27A H 0.683810 0.738326 0.185343 0.042 Uiso 0.879(2) 1 calc R U P A 1
H27B H 0.604785 0.710113 0.244650 0.042 Uiso 0.879(2) 1 calc R U P A 1
C28 C 0.6653(15) 0.6109(5) 0.1927(5) 0.0485(17) Uani 0.879(2) 1 d D . P A 1
H28A H 0.568159 0.608231 0.167354 0.073 Uiso 0.879(2) 1 calc R U P A 1
H28B H 0.669459 0.569475 0.226671 0.073 Uiso 0.879(2) 1 calc R U P A 1
H28C H 0.743165 0.598804 0.165908 0.073 Uiso 0.879(2) 1 calc R U P A 1
N7' N 0.829774 0.713102 0.262710 0.025 Uani 0.1209 1 d D . P A 2
C21' C 0.953100 0.723500 0.309000 0.035 Uani 0.1209 1 d D . P A 2
H21C H 0.983469 0.783168 0.309282 0.042 Uiso 0.121(2) 1 calc R U P A 2
H21D H 1.036464 0.689951 0.296389 0.042 Uiso 0.121(2) 1 calc R U P A 2
C22' C 0.929(4) 0.6986(19) 0.3763(7) 0.0431(10) Uani 0.121(2) 1 d D . P A 2
H22D H 0.923683 0.637300 0.379261 0.065 Uiso 0.121(2) 1 calc R U P A 2
H22E H 0.836286 0.723209 0.386804 0.065 Uiso 0.121(2) 1 calc R U P A 2
H22F H 1.011972 0.719211 0.405769 0.065 Uiso 0.121(2) 1 calc R U P A 2
C23' C 0.863(2) 0.7536(11) 0.2005(7) 0.0322(7) Uani 0.121(2) 1 d D . P A 2
H23C H 0.770429 0.756593 0.170978 0.039 Uiso 0.121(2) 1 calc R U P A 2
H23D H 0.899551 0.811527 0.208705 0.039 Uiso 0.121(2) 1 calc R U P A 2
C24' C 0.978(3) 0.7030(16) 0.1709(13) 0.0332(8) Uani 0.121(2) 1 d D . P A 2
H24D H 1.068960 0.699040 0.200554 0.050 Uiso 0.121(2) 1 calc R U P A 2
H24E H 1.000527 0.730748 0.132245 0.050 Uiso 0.121(2) 1 calc R U P A 2
H24F H 0.939794 0.646524 0.160879 0.050 Uiso 0.121(2) 1 calc R U P A 2
C25' C 0.7009(15) 0.7728(9) 0.2807(9) 0.0254(6) Uani 0.121(2) 1 d D . P A 2
H25C H 0.624171 0.776647 0.243822 0.030 Uiso 0.121(2) 1 calc R U P A 2
H25D H 0.654385 0.746020 0.315225 0.030 Uiso 0.121(2) 1 calc R U P A 2
C26' C 0.747(4) 0.8609(12) 0.3009(16) 0.0473(10) Uani 0.121(2) 1 d D . P A 2
H26D H 0.686380 0.901579 0.274814 0.071 Uiso 0.121(2) 1 calc R U P A 2
H26E H 0.851721 0.869308 0.295788 0.071 Uiso 0.121(2) 1 calc R U P A 2
H26F H 0.732408 0.868977 0.345187 0.071 Uiso 0.121(2) 1 calc R U P A 2
C27' C 0.758(2) 0.6299(8) 0.2530(10) 0.0301(7) Uani 0.121(2) 1 d D . P A 2
H27C H 0.702765 0.618635 0.289462 0.036 Uiso 0.121(2) 1 calc R U P A 2
H27D H 0.836870 0.587037 0.253756 0.036 Uiso 0.121(2) 1 calc R U P A 2
C28' C 0.652(12) 0.617(4) 0.194(4) 0.0485(17) Uani 0.121(2) 1 d D . P A 2
H28D H 0.598017 0.564320 0.196478 0.073 Uiso 0.121(2) 1 calc R U P A 2
H28E H 0.708104 0.615128 0.157163 0.073 Uiso 0.121(2) 1 calc R U P A 2
H28F H 0.581240 0.663818 0.188490 0.073 Uiso 0.121(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.335(3) . ?
N1 N2 1.374(2) . ?
N1 Mo1 2.2413(18) . ?
N2 C3 1.353(3) . ?
N2 B1 1.557(3) . ?
C1 C2 1.395(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N3 C4 1.332(3) . ?
N3 N4 1.378(2) . ?
N3 Mo1 2.290(2) . ?
N4 C6 1.347(3) . ?
N4 B1 1.566(3) . ?
C4 C5 1.391(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N5 C7 1.334(3) . ?
N5 N6 1.369(2) . ?
N5 Mo1 2.2506(17) . ?
N6 C9 1.356(3) . ?
N6 B1 1.554(3) . ?
C7 C8 1.390(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.367(3) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
B1 C10 1.623(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.399(3) . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(3) . ?
C12 C16 1.501(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C17 1.490(4) . ?
C15 H15A 0.9500 . ?
C16 F3 1.329(3) . ?
C16 F1 1.335(3) . ?
C16 F2 1.339(3) . ?
C17 F6 1.335(3) . ?
C17 F4 1.335(3) . ?
C17 F5 1.336(3) . ?
Mo1 C18 1.929(2) . ?
Mo1 C20 1.933(2) . ?
Mo1 C19 1.938(3) . ?
O1 C18 1.182(3) . ?
O2 C19 1.167(3) . ?
O3 C20 1.178(3) . ?
N7 C27 1.501(3) . ?
N7 C25 1.507(3) . ?
N7 C21 1.525(3) . ?
N7 C23 1.528(3) . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.515(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.509(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N7' C21' 1.4141 . ?
N7' C27' 1.482(11) . ?
N7' C23' 1.540(11) . ?
N7' C25' 1.590(11) . ?
C21' C22' 1.533(14) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' C24' 1.519(14) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' C26' 1.515(14) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C28' 1.515(16) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 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
C1 N1 N2 106.36(17) . . ?
C1 N1 Mo1 132.57(15) . . ?
N2 N1 Mo1 121.02(13) . . ?
C3 N2 N1 108.95(17) . . ?
C3 N2 B1 128.19(18) . . ?
N1 N2 B1 122.83(17) . . ?
N1 C1 C2 111.2(2) . . ?
N1 C1 H1A 124.4 . . ?
C2 C1 H1A 124.4 . . ?
C3 C2 C1 104.3(2) . . ?
C3 C2 H2A 127.9 . . ?
C1 C2 H2A 127.9 . . ?
N2 C3 C2 109.2(2) . . ?
N2 C3 H3A 125.4 . . ?
C2 C3 H3A 125.4 . . ?
C4 N3 N4 105.99(19) . . ?
C4 N3 Mo1 129.69(15) . . ?
N4 N3 Mo1 122.76(14) . . ?
C6 N4 N3 108.83(18) . . ?
C6 N4 B1 131.98(19) . . ?
N3 N4 B1 118.88(18) . . ?
N3 C4 C5 111.6(2) . . ?
N3 C4 H4A 124.2 . . ?
C5 C4 H4A 124.2 . . ?
C6 C5 C4 104.1(2) . . ?
C6 C5 H5A 128.0 . . ?
C4 C5 H5A 128.0 . . ?
N4 C6 C5 109.5(2) . . ?
N4 C6 H6A 125.2 . . ?
C5 C6 H6A 125.2 . . ?
C7 N5 N6 106.41(18) . . ?
C7 N5 Mo1 127.81(15) . . ?
N6 N5 Mo1 124.69(13) . . ?
C9 N6 N5 108.74(18) . . ?
C9 N6 B1 132.54(19) . . ?
N5 N6 B1 118.36(17) . . ?
N5 C7 C8 111.0(2) . . ?
N5 C7 H7A 124.5 . . ?
C8 C7 H7A 124.5 . . ?
C9 C8 C7 104.6(2) . . ?
C9 C8 H8A 127.7 . . ?
C7 C8 H8A 127.7 . . ?
N6 C9 C8 109.2(2) . . ?
N6 C9 H9A 125.4 . . ?
C8 C9 H9A 125.4 . . ?
N6 B1 N2 109.64(19) . . ?
N6 B1 N4 106.05(17) . . ?
N2 B1 N4 108.07(17) . . ?
N6 B1 C10 112.91(18) . . ?
N2 B1 C10 106.93(18) . . ?
N4 B1 C10 113.1(2) . . ?
C15 C10 C11 116.6(2) . . ?
C15 C10 B1 121.5(2) . . ?
C11 C10 B1 121.7(2) . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 C16 119.5(2) . . ?
C11 C12 C16 119.6(2) . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 C17 120.3(2) . . ?
C15 C14 C17 119.3(2) . . ?
C10 C15 C14 121.9(2) . . ?
C10 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
F3 C16 F1 107.2(2) . . ?
F3 C16 F2 106.4(2) . . ?
F1 C16 F2 106.3(2) . . ?
F3 C16 C12 112.7(2) . . ?
F1 C16 C12 112.5(2) . . ?
F2 C16 C12 111.3(2) . . ?
F6 C17 F4 106.4(2) . . ?
F6 C17 F5 105.9(2) . . ?
F4 C17 F5 106.7(2) . . ?
F6 C17 C14 112.4(2) . . ?
F4 C17 C14 112.5(2) . . ?
F5 C17 C14 112.5(2) . . ?
C18 Mo1 C20 85.79(9) . . ?
C18 Mo1 C19 88.43(10) . . ?
C20 Mo1 C19 84.35(10) . . ?
C18 Mo1 N1 172.24(8) . . ?
C20 Mo1 N1 100.28(8) . . ?
C19 Mo1 N1 96.94(9) . . ?
C18 Mo1 N5 94.33(8) . . ?
C20 Mo1 N5 178.18(9) . . ?
C19 Mo1 N5 93.84(9) . . ?
N1 Mo1 N5 79.76(6) . . ?
C18 Mo1 N3 95.28(9) . . ?
C20 Mo1 N3 100.95(9) . . ?
C19 Mo1 N3 173.72(8) . . ?
N1 Mo1 N3 78.89(7) . . ?
N5 Mo1 N3 80.86(7) . . ?
O1 C18 Mo1 179.4(2) . . ?
O2 C19 Mo1 179.4(2) . . ?
O3 C20 Mo1 174.0(2) . . ?
C27 N7 C25 109.8(2) . . ?
C27 N7 C21 109.2(2) . . ?
C25 N7 C21 111.4(2) . . ?
C27 N7 C23 110.5(2) . . ?
C25 N7 C23 108.9(2) . . ?
C21 N7 C23 107.1(2) . . ?
C22 C21 N7 115.6(2) . . ?
C22 C21 H21A 108.4 . . ?
N7 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N7 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N7 115.4(2) . . ?
C24 C23 H23A 108.4 . . ?
N7 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N7 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 115.1(3) . . ?
N7 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N7 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 C28 117.2(4) . . ?
N7 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
N7 C27 H27B 108.0 . . ?
C28 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21' N7' C27' 120.1(7) . . ?
C21' N7' C23' 109.7(8) . . ?
C27' N7' C23' 112.5(10) . . ?
C21' N7' C25' 107.8(6) . . ?
C27' N7' C25' 104.1(9) . . ?
C23' N7' C25' 100.5(9) . . ?
N7' C21' C22' 116.0(13) . . ?
N7' C21' H21C 108.3 . . ?
C22' C21' H21C 108.3 . . ?
N7' C21' H21D 108.3 . . ?
C22' C21' H21D 108.3 . . ?
H21C C21' H21D 107.4 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24' C23' N7' 110.6(13) . . ?
C24' C23' H23C 109.5 . . ?
N7' C23' H23C 109.5 . . ?
C24' C23' H23D 109.5 . . ?
N7' C23' H23D 109.5 . . ?
H23C C23' H23D 108.1 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26' C25' N7' 116.0(15) . . ?
C26' C25' H25C 108.3 . . ?
N7' C25' H25C 108.3 . . ?
C26' C25' H25D 108.3 . . ?
N7' C25' H25D 108.3 . . ?
H25C C25' H25D 107.4 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
N7' C27' C28' 118(2) . . ?
N7' C27' H27C 107.9 . . ?
C28' C27' H27C 107.9 . . ?
N7' C27' H27D 107.9 . . ?
C28' C27' H27D 107.9 . . ?
H27C C27' H27D 107.2 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.2(2) . . . . ?
Mo1 N1 N2 C3 -177.46(14) . . . . ?
C1 N1 N2 B1 178.5(2) . . . . ?
Mo1 N1 N2 B1 0.8(3) . . . . ?
N2 N1 C1 C2 -0.5(3) . . . . ?
Mo1 N1 C1 C2 176.80(16) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
N1 N2 C3 C2 0.1(3) . . . . ?
B1 N2 C3 C2 -178.0(2) . . . . ?
C1 C2 C3 N2 -0.4(3) . . . . ?
C4 N3 N4 C6 1.9(2) . . . . ?
Mo1 N3 N4 C6 -165.14(14) . . . . ?
C4 N3 N4 B1 176.22(18) . . . . ?
Mo1 N3 N4 B1 9.2(2) . . . . ?
N4 N3 C4 C5 -1.1(2) . . . . ?
Mo1 N3 C4 C5 164.67(15) . . . . ?
N3 C4 C5 C6 0.0(3) . . . . ?
N3 N4 C6 C5 -2.0(2) . . . . ?
B1 N4 C6 C5 -175.3(2) . . . . ?
C4 C5 C6 N4 1.2(3) . . . . ?
C7 N5 N6 C9 -2.0(2) . . . . ?
Mo1 N5 N6 C9 166.89(15) . . . . ?
C7 N5 N6 B1 -175.9(2) . . . . ?
Mo1 N5 N6 B1 -7.1(3) . . . . ?
N6 N5 C7 C8 0.8(3) . . . . ?
Mo1 N5 C7 C8 -167.56(16) . . . . ?
N5 C7 C8 C9 0.6(3) . . . . ?
N5 N6 C9 C8 2.4(3) . . . . ?
B1 N6 C9 C8 175.2(2) . . . . ?
C7 C8 C9 N6 -1.8(3) . . . . ?
C9 N6 B1 N2 136.4(2) . . . . ?
N5 N6 B1 N2 -51.4(2) . . . . ?
C9 N6 B1 N4 -107.1(3) . . . . ?
N5 N6 B1 N4 65.1(2) . . . . ?
C9 N6 B1 C10 17.3(3) . . . . ?
N5 N6 B1 C10 -170.48(19) . . . . ?
C3 N2 B1 N6 -125.9(2) . . . . ?
N1 N2 B1 N6 56.2(3) . . . . ?
C3 N2 B1 N4 118.9(2) . . . . ?
N1 N2 B1 N4 -59.0(3) . . . . ?
C3 N2 B1 C10 -3.2(3) . . . . ?
N1 N2 B1 C10 178.92(19) . . . . ?
C6 N4 B1 N6 106.7(3) . . . . ?
N3 N4 B1 N6 -66.1(2) . . . . ?
C6 N4 B1 N2 -135.8(2) . . . . ?
N3 N4 B1 N2 51.4(2) . . . . ?
C6 N4 B1 C10 -17.6(3) . . . . ?
N3 N4 B1 C10 169.58(17) . . . . ?
N6 B1 C10 C15 -155.0(2) . . . . ?
N2 B1 C10 C15 84.3(3) . . . . ?
N4 B1 C10 C15 -34.5(3) . . . . ?
N6 B1 C10 C11 31.3(3) . . . . ?
N2 B1 C10 C11 -89.4(2) . . . . ?
N4 B1 C10 C11 151.7(2) . . . . ?
C15 C10 C11 C12 5.0(3) . . . . ?
B1 C10 C11 C12 179.1(2) . . . . ?
C10 C11 C12 C13 -2.1(4) . . . . ?
C10 C11 C12 C16 174.9(2) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C16 C12 C13 C14 -178.8(2) . . . . ?
C12 C13 C14 C15 2.6(3) . . . . ?
C12 C13 C14 C17 179.2(2) . . . . ?
C11 C10 C15 C14 -4.3(3) . . . . ?
B1 C10 C15 C14 -178.3(2) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C17 C14 C15 C10 -176.1(2) . . . . ?
C13 C12 C16 F3 -30.8(3) . . . . ?
C11 C12 C16 F3 152.2(2) . . . . ?
C13 C12 C16 F1 -152.1(2) . . . . ?
C11 C12 C16 F1 30.9(3) . . . . ?
C13 C12 C16 F2 88.6(3) . . . . ?
C11 C12 C16 F2 -88.4(3) . . . . ?
C13 C14 C17 F6 -93.8(3) . . . . ?
C15 C14 C17 F6 82.8(3) . . . . ?
C13 C14 C17 F4 26.2(3) . . . . ?
C15 C14 C17 F4 -157.1(2) . . . . ?
C13 C14 C17 F5 146.7(2) . . . . ?
C15 C14 C17 F5 -36.6(3) . . . . ?
C27 N7 C21 C22 -175.2(3) . . . . ?
C25 N7 C21 C22 -53.8(3) . . . . ?
C23 N7 C21 C22 65.1(3) . . . . ?
C27 N7 C23 C24 56.2(3) . . . . ?
C25 N7 C23 C24 -64.5(3) . . . . ?
C21 N7 C23 C24 175.0(3) . . . . ?
C27 N7 C25 C26 65.8(3) . . . . ?
C21 N7 C25 C26 -55.3(3) . . . . ?
C23 N7 C25 C26 -173.2(3) . . . . ?
C25 N7 C27 C28 174.9(7) . . . . ?
C21 N7 C27 C28 -62.8(7) . . . . ?
C23 N7 C27 C28 54.8(7) . . . . ?
C27' N7' C21' C22' -56.4(16) . . . . ?
C23' N7' C21' C22' 171.0(15) . . . . ?
C25' N7' C21' C22' 62.5(14) . . . . ?
C21' N7' C23' C24' 70.6(19) . . . . ?
C27' N7' C23' C24' -66(2) . . . . ?
C25' N7' C23' C24' -176.1(19) . . . . ?
C21' N7' C25' C26' 44(2) . . . . ?
C27' N7' C25' C26' 173(2) . . . . ?
C23' N7' C25' C26' -70(2) . . . . ?
C21' N7' C27' C28' -166(6) . . . . ?
C23' N7' C27' C28' -34(6) . . . . ?
C25' N7' C27' C28' 74(6) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.097



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/Et2O'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22111z
_database_code_depnum_ccdc_archive 'CCDC 2244255'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22111z
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 B F3 Mo N6 O3, C8 H20 N'
_chemical_formula_sum            'C26 H31 B F3 Mo N7 O3'
_chemical_formula_weight         653.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0744(4)
_cell_length_b                   18.9906(8)
_cell_length_c                   16.6747(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.281(2)
_cell_angle_gamma                90
_cell_volume                     2856.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2912
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.14

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   0.6335
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29927
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8704
_reflns_number_gt                6715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.4966P] 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         8704
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.75032(17) 0.27427(8) 0.19970(9) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.73966(16) 0.30689(8) 0.27183(8) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.7538(2) 0.20527(10) 0.21466(11) 0.0232(4) Uani 1 1 d . . . . .
H1 H 0.760474 0.169912 0.174917 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7465(2) 0.19191(11) 0.29621(11) 0.0252(4) Uani 1 1 d . . . . .
H2 H 0.747575 0.147473 0.322431 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7375(2) 0.25747(10) 0.33025(11) 0.0227(4) Uani 1 1 d . . . . .
H3 H 0.730843 0.266628 0.385747 0.027 Uiso 1 1 calc R U . . .
N3 N 0.93001(17) 0.39873(9) 0.18046(9) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.88879(17) 0.41708(8) 0.25475(9) 0.0212(3) Uani 1 1 d . . . . .
C4 C 1.0461(2) 0.43898(11) 0.16911(12) 0.0282(4) Uani 1 1 d . . . . .
H4 H 1.097131 0.437642 0.122323 0.034 Uiso 1 1 calc R U . . .
C5 C 1.0831(2) 0.48333(12) 0.23491(13) 0.0336(5) Uani 1 1 d . . . . .
H5 H 1.161793 0.516482 0.242116 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9801(2) 0.46832(11) 0.28690(12) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.974006 0.490478 0.337516 0.033 Uiso 1 1 calc R U . . .
N5 N 0.61722(17) 0.40564(8) 0.13802(9) 0.0215(3) Uani 1 1 d . . . . .
N6 N 0.61699(17) 0.42175(8) 0.21793(9) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.5155(2) 0.44682(11) 0.09808(12) 0.0270(4) Uani 1 1 d . . . . .
H7 H 0.491537 0.446289 0.041180 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4489(2) 0.49054(11) 0.15002(12) 0.0297(4) Uani 1 1 d . . . . .
H8 H 0.373448 0.524538 0.136658 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5168(2) 0.47360(10) 0.22522(12) 0.0258(4) Uani 1 1 d . . . . .
H9 H 0.496760 0.494843 0.274450 0.031 Uiso 1 1 calc R U . . .
B1 B 0.7397(2) 0.38862(11) 0.28043(12) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.7098(2) 0.40589(10) 0.37199(11) 0.0228(4) Uani 1 1 d . . . . .
C11 C 0.5637(2) 0.40469(11) 0.39189(11) 0.0262(4) Uani 1 1 d . . . . .
H11 H 0.484471 0.398058 0.350417 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5328(2) 0.41291(11) 0.47027(12) 0.0291(4) Uani 1 1 d . . . . .
F1 F 0.39086(14) 0.41261(8) 0.48799(7) 0.0409(3) Uani 1 1 d . . . . .
C13 C 0.6437(3) 0.42183(11) 0.53200(11) 0.0314(5) Uani 1 1 d . . . . .
F2 F 0.61239(16) 0.43134(7) 0.60863(7) 0.0433(3) Uani 1 1 d . . . . .
C14 C 0.7871(2) 0.42039(11) 0.51354(11) 0.0318(5) Uani 1 1 d . . . . .
F3 F 0.89733(16) 0.42674(8) 0.57523(7) 0.0456(4) Uani 1 1 d . . . . .
C15 C 0.8223(2) 0.41212(11) 0.43588(11) 0.0274(4) Uani 1 1 d . . . . .
H15 H 0.923205 0.410638 0.425690 0.033 Uiso 1 1 calc R U . . .
Mo1 Mo 0.78170(2) 0.33414(2) 0.08781(2) 0.02039(5) Uani 1 1 d . . . . .
C16 C 0.8183(2) 0.39334(11) -0.00251(11) 0.0261(4) Uani 1 1 d . . . . .
O1 O 0.84490(17) 0.42818(9) -0.05743(8) 0.0376(4) Uani 1 1 d . . . . .
C17 C 0.9231(2) 0.27077(12) 0.04688(11) 0.0277(4) Uani 1 1 d . . . . .
O2 O 1.00572(18) 0.23255(10) 0.01853(9) 0.0434(4) Uani 1 1 d . . . . .
C18 C 0.6288(2) 0.28513(11) 0.01967(11) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.53240(16) 0.25594(9) -0.01979(9) 0.0366(4) Uani 1 1 d . . . . .
N7 N 0.23711(17) 0.29644(9) 0.76863(10) 0.0273(4) Uani 1 1 d . . . . .
C19 C 0.3618(2) 0.25557(13) 0.73695(15) 0.0383(5) Uani 1 1 d . . . . .
H19A H 0.412763 0.227518 0.781755 0.046 Uiso 1 1 calc R U . . .
H19B H 0.434687 0.289524 0.719463 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3148(3) 0.20681(15) 0.66774(18) 0.0543(7) Uani 1 1 d . . . . .
H20A H 0.402065 0.182882 0.650998 0.081 Uiso 1 1 calc R U . . .
H20B H 0.266277 0.234030 0.622361 0.081 Uiso 1 1 calc R U . . .
H20C H 0.245285 0.171758 0.684769 0.081 Uiso 1 1 calc R U . . .
C21 C 0.1521(2) 0.33904(12) 0.70158(13) 0.0313(5) Uani 1 1 d . . . . .
H21A H 0.078059 0.368425 0.725434 0.038 Uiso 1 1 calc R U . . .
H21B H 0.097234 0.306014 0.663263 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2455(3) 0.38622(14) 0.65508(16) 0.0467(6) Uani 1 1 d . . . . .
H22A H 0.183273 0.407361 0.609636 0.070 Uiso 1 1 calc R U . . .
H22B H 0.324509 0.358499 0.634699 0.070 Uiso 1 1 calc R U . . .
H22C H 0.289400 0.423521 0.690631 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1263(2) 0.24733(12) 0.80082(14) 0.0341(5) Uani 1 1 d . . . . .
H23A H 0.075561 0.220305 0.755078 0.041 Uiso 1 1 calc R U . . .
H23B H 0.050264 0.276045 0.823958 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1913(3) 0.19583(15) 0.86442(17) 0.0483(6) Uani 1 1 d . . . . .
H24A H 0.111014 0.173691 0.890206 0.072 Uiso 1 1 calc R U . . .
H24B H 0.257458 0.220950 0.905152 0.072 Uiso 1 1 calc R U . . .
H24C H 0.247365 0.159524 0.839074 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3084(3) 0.34466(13) 0.83484(14) 0.0409(6) Uani 1 1 d . . . . .
H25A H 0.374889 0.377841 0.810456 0.049 Uiso 1 1 calc R U . . .
H25B H 0.370766 0.315574 0.874451 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2033(4) 0.38659(18) 0.87931(18) 0.0661(9) Uani 1 1 d . . . . .
H26A H 0.259699 0.416894 0.919141 0.099 Uiso 1 1 calc R U . . .
H26B H 0.140849 0.354492 0.906876 0.099 Uiso 1 1 calc R U . . .
H26C H 0.140501 0.415766 0.840968 0.099 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.334(2) . ?
N1 N2 1.366(2) . ?
N1 Mo1 2.2297(15) . ?
N2 C3 1.354(2) . ?
N2 B1 1.559(3) . ?
C1 C2 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N3 C4 1.332(2) . ?
N3 N4 1.377(2) . ?
N3 Mo1 2.2908(15) . ?
N4 C6 1.350(2) . ?
N4 B1 1.559(3) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N5 C7 1.332(2) . ?
N5 N6 1.367(2) . ?
N5 Mo1 2.2463(16) . ?
N6 C9 1.354(2) . ?
N6 B1 1.571(2) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
B1 C10 1.613(3) . ?
C10 C11 1.401(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 F1 1.353(2) . ?
C12 C13 1.369(3) . ?
C13 F2 1.351(2) . ?
C13 C14 1.369(3) . ?
C14 F3 1.360(2) . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
Mo1 C18 1.933(2) . ?
Mo1 C17 1.937(2) . ?
Mo1 C16 1.937(2) . ?
C16 O1 1.176(2) . ?
C17 O2 1.179(3) . ?
C18 O3 1.175(2) . ?
N7 C23 1.513(3) . ?
N7 C25 1.523(3) . ?
N7 C21 1.520(2) . ?
N7 C19 1.514(3) . ?
C19 C20 1.505(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.505(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.514(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.500(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C1 N1 N2 106.47(15) . . ?
C1 N1 Mo1 130.91(13) . . ?
N2 N1 Mo1 122.24(12) . . ?
C3 N2 N1 109.10(16) . . ?
C3 N2 B1 128.59(15) . . ?
N1 N2 B1 122.22(14) . . ?
N1 C1 C2 111.05(17) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 104.46(17) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
N2 C3 C2 108.93(17) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
C4 N3 N4 106.24(15) . . ?
C4 N3 Mo1 128.83(13) . . ?
N4 N3 Mo1 123.00(11) . . ?
C6 N4 N3 108.91(15) . . ?
C6 N4 B1 130.82(16) . . ?
N3 N4 B1 119.23(14) . . ?
N3 C4 C5 111.13(19) . . ?
N3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
C6 C5 C4 104.48(18) . . ?
C6 C5 H5 127.8 . . ?
C4 C5 H5 127.8 . . ?
N4 C6 C5 109.23(18) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
C7 N5 N6 106.32(15) . . ?
C7 N5 Mo1 128.41(13) . . ?
N6 N5 Mo1 124.78(11) . . ?
C9 N6 N5 108.83(15) . . ?
C9 N6 B1 131.72(16) . . ?
N5 N6 B1 118.70(15) . . ?
N5 C7 C8 111.42(17) . . ?
N5 C7 H7 124.3 . . ?
C8 C7 H7 124.3 . . ?
C7 C8 C9 104.35(18) . . ?
C7 C8 H8 127.8 . . ?
C9 C8 H8 127.8 . . ?
N6 C9 C8 109.06(18) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N4 B1 N2 108.16(15) . . ?
N4 B1 N6 104.62(15) . . ?
N2 B1 N6 110.16(14) . . ?
N4 B1 C10 115.48(15) . . ?
N2 B1 C10 106.92(15) . . ?
N6 B1 C10 111.45(16) . . ?
C11 C10 C15 116.85(17) . . ?
C11 C10 B1 118.84(16) . . ?
C15 C10 B1 123.65(18) . . ?
C12 C11 C10 121.31(18) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
F1 C12 C13 118.40(18) . . ?
F1 C12 C11 120.33(18) . . ?
C13 C12 C11 121.3(2) . . ?
F2 C13 C14 121.25(18) . . ?
F2 C13 C12 120.9(2) . . ?
C14 C13 C12 117.83(18) . . ?
F3 C14 C13 117.81(18) . . ?
F3 C14 C15 119.7(2) . . ?
C13 C14 C15 122.53(18) . . ?
C14 C15 C10 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C18 Mo1 C17 87.37(8) . . ?
C18 Mo1 C16 89.75(8) . . ?
C17 Mo1 C16 84.84(8) . . ?
C18 Mo1 N1 95.58(7) . . ?
C17 Mo1 N1 97.37(7) . . ?
C16 Mo1 N1 174.32(7) . . ?
C18 Mo1 N5 92.68(7) . . ?
C17 Mo1 N5 178.47(7) . . ?
C16 Mo1 N5 96.69(7) . . ?
N1 Mo1 N5 81.11(6) . . ?
C18 Mo1 N3 170.09(7) . . ?
C17 Mo1 N3 101.97(7) . . ?
C16 Mo1 N3 94.33(7) . . ?
N1 Mo1 N3 80.10(5) . . ?
N5 Mo1 N3 77.89(5) . . ?
O1 C16 Mo1 177.80(18) . . ?
O2 C17 Mo1 176.97(16) . . ?
O3 C18 Mo1 177.60(17) . . ?
C23 N7 C25 111.08(17) . . ?
C23 N7 C21 106.60(15) . . ?
C25 N7 C21 110.75(16) . . ?
C23 N7 C19 111.05(17) . . ?
C25 N7 C19 106.66(16) . . ?
C21 N7 C19 110.76(17) . . ?
N7 C19 C20 115.01(18) . . ?
N7 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
N7 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C22 115.28(17) . . ?
N7 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N7 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 115.07(17) . . ?
N7 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N7 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 115.8(2) . . ?
N7 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
N7 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.30(19) . . . . ?
Mo1 N1 N2 C3 -173.39(11) . . . . ?
C1 N1 N2 B1 177.18(15) . . . . ?
Mo1 N1 N2 B1 3.5(2) . . . . ?
N2 N1 C1 C2 -0.4(2) . . . . ?
Mo1 N1 C1 C2 172.55(12) . . . . ?
N1 C1 C2 C3 0.3(2) . . . . ?
N1 N2 C3 C2 -0.1(2) . . . . ?
B1 N2 C3 C2 -176.74(16) . . . . ?
C1 C2 C3 N2 -0.1(2) . . . . ?
C4 N3 N4 C6 0.3(2) . . . . ?
Mo1 N3 N4 C6 -165.10(12) . . . . ?
C4 N3 N4 B1 169.90(16) . . . . ?
Mo1 N3 N4 B1 4.5(2) . . . . ?
N4 N3 C4 C5 0.4(2) . . . . ?
Mo1 N3 C4 C5 164.66(14) . . . . ?
N3 C4 C5 C6 -0.9(2) . . . . ?
N3 N4 C6 C5 -0.9(2) . . . . ?
B1 N4 C6 C5 -168.87(18) . . . . ?
C4 C5 C6 N4 1.1(2) . . . . ?
C7 N5 N6 C9 -1.2(2) . . . . ?
Mo1 N5 N6 C9 171.34(13) . . . . ?
C7 N5 N6 B1 -172.41(16) . . . . ?
Mo1 N5 N6 B1 0.1(2) . . . . ?
N6 N5 C7 C8 0.7(2) . . . . ?
Mo1 N5 C7 C8 -171.46(14) . . . . ?
N5 C7 C8 C9 0.1(2) . . . . ?
N5 N6 C9 C8 1.2(2) . . . . ?
B1 N6 C9 C8 170.93(19) . . . . ?
C7 C8 C9 N6 -0.8(2) . . . . ?
C6 N4 B1 N2 -139.22(18) . . . . ?
N3 N4 B1 N2 53.85(19) . . . . ?
C6 N4 B1 N6 103.4(2) . . . . ?
N3 N4 B1 N6 -63.6(2) . . . . ?
C6 N4 B1 C10 -19.5(3) . . . . ?
N3 N4 B1 C10 173.55(15) . . . . ?
C3 N2 B1 N4 115.90(19) . . . . ?
N1 N2 B1 N4 -60.34(19) . . . . ?
C3 N2 B1 N6 -130.31(18) . . . . ?
N1 N2 B1 N6 53.5(2) . . . . ?
C3 N2 B1 C10 -9.1(2) . . . . ?
N1 N2 B1 C10 174.71(15) . . . . ?
C9 N6 B1 N4 -107.4(2) . . . . ?
N5 N6 B1 N4 61.5(2) . . . . ?
C9 N6 B1 N2 136.6(2) . . . . ?
N5 N6 B1 N2 -54.5(2) . . . . ?
C9 N6 B1 C10 18.1(3) . . . . ?
N5 N6 B1 C10 -173.03(15) . . . . ?
N4 B1 C10 C11 158.25(17) . . . . ?
N2 B1 C10 C11 -81.4(2) . . . . ?
N6 B1 C10 C11 39.1(2) . . . . ?
N4 B1 C10 C15 -31.4(3) . . . . ?
N2 B1 C10 C15 89.0(2) . . . . ?
N6 B1 C10 C15 -150.57(18) . . . . ?
C15 C10 C11 C12 3.2(3) . . . . ?
B1 C10 C11 C12 174.26(18) . . . . ?
C10 C11 C12 F1 179.03(18) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
F1 C12 C13 F2 -1.1(3) . . . . ?
C11 C12 C13 F2 178.61(19) . . . . ?
F1 C12 C13 C14 178.51(19) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
F2 C13 C14 F3 1.9(3) . . . . ?
C12 C13 C14 F3 -177.71(19) . . . . ?
F2 C13 C14 C15 -178.8(2) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
F3 C14 C15 C10 -179.69(19) . . . . ?
C13 C14 C15 C10 1.0(3) . . . . ?
C11 C10 C15 C14 -3.4(3) . . . . ?
B1 C10 C15 C14 -173.90(19) . . . . ?
C23 N7 C19 C20 61.5(3) . . . . ?
C25 N7 C19 C20 -177.3(2) . . . . ?
C21 N7 C19 C20 -56.7(3) . . . . ?
C23 N7 C21 C22 -173.81(19) . . . . ?
C25 N7 C21 C22 65.2(2) . . . . ?
C19 N7 C21 C22 -52.9(2) . . . . ?
C25 N7 C23 C24 -63.8(2) . . . . ?
C21 N7 C23 C24 175.5(2) . . . . ?
C19 N7 C23 C24 54.8(3) . . . . ?
C23 N7 C25 C26 -54.5(3) . . . . ?
C21 N7 C25 C26 63.8(3) . . . . ?
C19 N7 C25 C26 -175.6(2) . . . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.077



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN/Et2O'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_22122z
_database_code_depnum_ccdc_archive 'CCDC 2244254'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22122z
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 B2 Cu F12 N12'
_chemical_formula_sum            'C34 H24 B2 Cu F12 N12'
_chemical_formula_weight         913.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   26.450(2)
_cell_length_b                   8.7643(6)
_cell_length_c                   16.5941(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.226(3)
_cell_angle_gamma                90
_cell_volume                     3653.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2848
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.43

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   0.4636
_exptl_transmission_factor_max   0.6478
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4636
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36238
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11040
_reflns_number_gt                8969
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin. The apparent twin lattice is C-orthorhombic,
 but the correct sspace group is P2(1)/c with twin mass ratio 
 0.51828: 0.48172.
;
_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+2.2314P] 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         11040
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
Cu1A Cu 1.000000 0.000000 0.500000 0.01980(12) Uani 1 2 d S . P . .
N1A N 0.95550(9) 0.1835(2) 0.45182(15) 0.0207(4) Uani 1 1 d . . . . .
N2A N 0.91586(9) 0.2331(3) 0.48098(16) 0.0189(5) Uani 1 1 d . . . . .
C1A C 0.95742(12) 0.2806(3) 0.39094(18) 0.0242(6) Uani 1 1 d . . . . .
H1A H 0.981356 0.272389 0.358762 0.029 Uiso 1 1 calc R U . . .
C2A C 0.91982(12) 0.3950(3) 0.38094(19) 0.0270(6) Uani 1 1 d . . . . .
H2A H 0.912960 0.478007 0.342229 0.032 Uiso 1 1 calc R U . . .
C3A C 0.89462(11) 0.3609(3) 0.43997(18) 0.0218(5) Uani 1 1 d . . . . .
H3A H 0.866748 0.418580 0.449916 0.026 Uiso 1 1 calc R U . . .
N3A N 0.93467(9) -0.0990(2) 0.51062(16) 0.0222(5) Uani 1 1 d . . . . .
N4A N 0.90229(9) -0.0193(2) 0.54509(15) 0.0195(4) Uani 1 1 d . . . . .
C4A C 0.91850(12) -0.2438(3) 0.5039(2) 0.0266(7) Uani 1 1 d . . . . .
H4A H 0.934085 -0.324230 0.481368 0.032 Uiso 1 1 calc R U . . .
C5A C 0.87539(12) -0.2601(3) 0.5346(2) 0.0284(7) Uani 1 1 d . . . . .
H5A H 0.856433 -0.350963 0.537468 0.034 Uiso 1 1 calc R U . . .
C6A C 0.86628(11) -0.1159(3) 0.55993(18) 0.0239(5) Uani 1 1 d . . . . .
H6A H 0.839245 -0.088819 0.583831 0.029 Uiso 1 1 calc R U . . .
N5A N 1.00385(9) 0.0987(3) 0.64216(16) 0.0259(5) Uani 1 1 d . . . . .
N6A N 0.96038(9) 0.1876(2) 0.63545(14) 0.0192(4) Uani 1 1 d . . . . .
C7A C 1.04450(11) 0.1669(3) 0.6981(2) 0.0281(6) Uani 1 1 d . . . . .
H7A H 1.079890 0.128651 0.715659 0.034 Uiso 1 1 calc R U . . .
C8A C 1.02895(12) 0.3018(4) 0.7282(2) 0.0294(6) Uani 1 1 d . . . . .
H8A H 1.050473 0.370456 0.768955 0.035 Uiso 1 1 calc R U . . .
C9A C 0.97513(12) 0.3130(3) 0.68524(19) 0.0262(6) Uani 1 1 d . . . . .
H9A H 0.952424 0.394330 0.689772 0.031 Uiso 1 1 calc R U . . .
B1A B 0.90825(12) 0.1566(3) 0.56171(19) 0.0175(5) Uani 1 1 d . . . . .
C10A C 0.85411(11) 0.2148(3) 0.57705(17) 0.0193(5) Uani 1 1 d . . . . .
C11A C 0.84967(11) 0.2616(3) 0.65547(18) 0.0195(6) Uani 1 1 d . . . . .
H11A H 0.880661 0.268213 0.703536 0.023 Uiso 1 1 calc R U . . .
C12A C 0.80015(11) 0.2984(3) 0.66337(17) 0.0203(5) Uani 1 1 d . . . . .
C13A C 0.75388(10) 0.2855(3) 0.59557(17) 0.0220(5) Uani 1 1 d . . . . .
H13A H 0.720279 0.309582 0.601781 0.026 Uiso 1 1 calc R U . . .
C14A C 0.75786(11) 0.2366(3) 0.51845(18) 0.0208(5) Uani 1 1 d . . . . .
C15A C 0.80676(11) 0.2035(3) 0.50843(17) 0.0214(5) Uani 1 1 d . . . . .
H15A H 0.808379 0.172727 0.454399 0.026 Uiso 1 1 calc R U . . .
C16A C 0.79695(11) 0.3423(3) 0.74896(19) 0.0247(5) Uani 1 1 d . . . . .
F1A F 0.84115(7) 0.4072(2) 0.79894(11) 0.0346(4) Uani 1 1 d . . . . .
F2A F 0.75698(7) 0.4414(2) 0.74289(12) 0.0352(4) Uani 1 1 d . . . . .
F3A F 0.78729(9) 0.2217(2) 0.79173(12) 0.0391(5) Uani 1 1 d . . . . .
C17A C 0.70841(12) 0.2165(3) 0.44332(19) 0.0272(6) Uani 1 1 d . . . . .
F4A F 0.70058(9) 0.3323(2) 0.38811(13) 0.0472(5) Uani 1 1 d . . . . .
F5A F 0.71059(8) 0.0921(2) 0.39834(13) 0.0431(5) Uani 1 1 d . . . . .
F6A F 0.66468(8) 0.2045(4) 0.46550(15) 0.0601(7) Uani 1 1 d . . . . .
Cu1B Cu 0.500000 1.000000 0.000000 0.01937(12) Uani 1 2 d S . P . .
N1B N 0.54159(9) 0.8105(2) -0.00527(14) 0.0202(4) Uani 1 1 d . . . . .
N2B N 0.58016(9) 0.7545(2) 0.06416(15) 0.0181(5) Uani 1 1 d . . . . .
C1B C 0.53729(12) 0.7138(3) -0.06901(18) 0.0246(6) Uani 1 1 d . . . . .
H1B H 0.513790 0.726481 -0.125077 0.029 Uiso 1 1 calc R U . . .
C2B C 0.57215(12) 0.5913(3) -0.04184(19) 0.0267(6) Uani 1 1 d . . . . .
H2B H 0.576863 0.506282 -0.074303 0.032 Uiso 1 1 calc R U . . .
C3B C 0.59815(11) 0.6208(3) 0.04219(18) 0.0234(5) Uani 1 1 d . . . . .
H3B H 0.624551 0.557571 0.079129 0.028 Uiso 1 1 calc R U . . .
N3B N 0.56705(9) 1.0893(2) 0.07614(15) 0.0216(5) Uani 1 1 d . . . . .
N4B N 0.59868(9) 1.0060(2) 0.14252(14) 0.0172(4) Uani 1 1 d . . . . .
C4B C 0.58504(12) 1.2320(3) 0.0864(2) 0.0253(6) Uani 1 1 d . . . . .
H4B H 0.570499 1.313982 0.048907 0.030 Uiso 1 1 calc R U . . .
C5B C 0.62874(12) 1.2441(3) 0.1610(2) 0.0270(7) Uani 1 1 d . . . . .
H5B H 0.648895 1.332723 0.183571 0.032 Uiso 1 1 calc R U . . .
C6B C 0.63562(10) 1.0986(3) 0.19372(18) 0.0219(5) Uani 1 1 d . . . . .
H6B H 0.662204 1.068244 0.244392 0.026 Uiso 1 1 calc R U . . .
N5B N 0.49588(9) 0.8988(3) 0.13707(16) 0.0250(5) Uani 1 1 d . . . . .
N6B N 0.53872(9) 0.8083(2) 0.17582(14) 0.0190(4) Uani 1 1 d . . . . .
C7B C 0.45472(11) 0.8366(3) 0.1552(2) 0.0274(6) Uani 1 1 d . . . . .
H7B H 0.419624 0.876948 0.137276 0.033 Uiso 1 1 calc R U . . .
C8B C 0.46971(12) 0.7054(4) 0.20371(19) 0.0285(6) Uani 1 1 d . . . . .
H8B H 0.447787 0.640931 0.224679 0.034 Uiso 1 1 calc R U . . .
C9B C 0.52297(12) 0.6889(3) 0.21475(19) 0.0265(6) Uani 1 1 d . . . . .
H9B H 0.545047 0.608295 0.244379 0.032 Uiso 1 1 calc R U . . .
B1B B 0.59023(12) 0.8310(3) 0.15291(19) 0.0185(5) Uani 1 1 d . . . . .
C10B C 0.64378(11) 0.7665(3) 0.22099(18) 0.0187(5) Uani 1 1 d . . . . .
C11B C 0.64939(11) 0.7428(3) 0.30738(19) 0.0201(6) Uani 1 1 d . . . . .
H11B H 0.619492 0.756539 0.326762 0.024 Uiso 1 1 calc R U . . .
C12B C 0.69786(11) 0.6999(3) 0.36458(17) 0.0212(5) Uani 1 1 d . . . . .
C13B C 0.74259(11) 0.6793(3) 0.33974(18) 0.0241(5) Uani 1 1 d . . . . .
H13B H 0.775580 0.649580 0.379357 0.029 Uiso 1 1 calc R U . . .
C14B C 0.73778(11) 0.7034(3) 0.25514(17) 0.0217(5) Uani 1 1 d . . . . .
C15B C 0.68963(10) 0.7481(3) 0.19762(19) 0.0203(5) Uani 1 1 d . . . . .
H15B H 0.687870 0.766752 0.140411 0.024 Uiso 1 1 calc R U . . .
C16B C 0.70301(12) 0.6811(3) 0.45738(19) 0.0270(6) Uani 1 1 d . . . . .
F1B F 0.66086(7) 0.6092(2) 0.46817(12) 0.0362(4) Uani 1 1 d . . . . .
F2B F 0.74606(7) 0.6021(2) 0.50013(10) 0.0360(5) Uani 1 1 d . . . . .
F3B F 0.70624(9) 0.8158(2) 0.49651(13) 0.0408(5) Uani 1 1 d . . . . .
C17B C 0.78518(12) 0.6797(4) 0.2249(2) 0.0308(6) Uani 1 1 d . . . . .
F4B F 0.77925(10) 0.5554(3) 0.17569(18) 0.0585(7) Uani 1 1 d . . . . .
F5B F 0.79241(8) 0.7934(2) 0.17632(14) 0.0414(5) Uani 1 1 d . . . . .
F6B F 0.82982(8) 0.6629(4) 0.28759(15) 0.0768(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A N3A 1.990(2) 3_756 ?
Cu1A N3A 1.990(2) . ?
Cu1A N1A 2.006(2) . ?
Cu1A N1A 2.006(2) 3_756 ?
N1A C1A 1.334(4) . ?
N1A N2A 1.356(3) . ?
N2A C3A 1.339(3) . ?
N2A B1A 1.566(4) . ?
C1A C2A 1.385(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.379(4) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
N3A C4A 1.333(3) . ?
N3A N4A 1.362(3) . ?
N4A C6A 1.354(3) . ?
N4A B1A 1.565(3) . ?
C4A C5A 1.395(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N5A C7A 1.324(4) . ?
N5A N6A 1.364(3) . ?
N6A C9A 1.357(3) . ?
N6A B1A 1.555(4) . ?
C7A C8A 1.395(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
B1A C10A 1.613(4) . ?
C10A C11A 1.404(4) . ?
C10A C15A 1.408(4) . ?
C11A C12A 1.394(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.384(4) . ?
C12A C16A 1.499(4) . ?
C13A C14A 1.384(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.386(4) . ?
C14A C17A 1.509(4) . ?
C15A H15A 0.9500 . ?
C16A F1A 1.331(3) . ?
C16A F3A 1.341(3) . ?
C16A F2A 1.347(3) . ?
C17A F6A 1.323(3) . ?
C17A F5A 1.333(3) . ?
C17A F4A 1.339(4) . ?
Cu1B N3B 1.988(2) . ?
Cu1B N3B 1.988(2) 3_675 ?
Cu1B N1B 2.009(2) . ?
Cu1B N1B 2.009(2) 3_675 ?
Cu1B N5B 2.475(3) 3_675 ?
Cu1B N5B 2.475(3) . ?
N1B C1B 1.332(3) . ?
N1B N2B 1.368(3) . ?
N2B C3B 1.357(3) . ?
N2B B1B 1.563(4) . ?
C1B C2B 1.395(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.373(4) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
N3B C4B 1.330(3) . ?
N3B N4B 1.367(3) . ?
N4B C6B 1.348(3) . ?
N4B B1B 1.567(3) . ?
C4B C5B 1.408(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.376(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N5B C7B 1.334(4) . ?
N5B N6B 1.368(3) . ?
N6B C9B 1.362(3) . ?
N6B B1B 1.538(4) . ?
C7B C8B 1.389(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.370(4) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
B1B C10B 1.613(4) . ?
C10B C15B 1.393(4) . ?
C10B C11B 1.410(4) . ?
C11B C12B 1.387(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.381(4) . ?
C12B C16B 1.512(4) . ?
C13B C14B 1.386(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.388(4) . ?
C14B C17B 1.503(4) . ?
C15B H15B 0.9500 . ?
C16B F2B 1.332(3) . ?
C16B F3B 1.337(3) . ?
C16B F1B 1.340(4) . ?
C17B F6B 1.315(4) . ?
C17B F5B 1.333(4) . ?
C17B F4B 1.341(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Cu1A N3A 180.0 3_756 . ?
N3A Cu1A N1A 91.87(9) 3_756 . ?
N3A Cu1A N1A 88.13(9) . . ?
N3A Cu1A N1A 88.13(9) 3_756 3_756 ?
N3A Cu1A N1A 91.87(9) . 3_756 ?
N1A Cu1A N1A 180.0 . 3_756 ?
C1A N1A N2A 106.4(2) . . ?
C1A N1A Cu1A 131.06(19) . . ?
N2A N1A Cu1A 122.51(17) . . ?
C3A N2A N1A 109.6(2) . . ?
C3A N2A B1A 130.3(2) . . ?
N1A N2A B1A 119.3(2) . . ?
N1A C1A C2A 110.9(3) . . ?
N1A C1A H1A 124.6 . . ?
C2A C1A H1A 124.6 . . ?
C3A C2A C1A 104.3(2) . . ?
C3A C2A H2A 127.9 . . ?
C1A C2A H2A 127.9 . . ?
N2A C3A C2A 108.8(2) . . ?
N2A C3A H3A 125.6 . . ?
C2A C3A H3A 125.6 . . ?
C4A N3A N4A 107.2(2) . . ?
C4A N3A Cu1A 132.3(2) . . ?
N4A N3A Cu1A 119.41(16) . . ?
C6A N4A N3A 109.0(2) . . ?
C6A N4A B1A 128.5(2) . . ?
N3A N4A B1A 122.5(2) . . ?
N3A C4A C5A 110.1(3) . . ?
N3A C4A H4A 124.9 . . ?
C5A C4A H4A 124.9 . . ?
C6A C5A C4A 105.0(2) . . ?
C6A C5A H5A 127.5 . . ?
C4A C5A H5A 127.5 . . ?
N4A C6A C5A 108.6(2) . . ?
N4A C6A H6A 125.7 . . ?
C5A C6A H6A 125.7 . . ?
C7A N5A N6A 106.2(2) . . ?
C9A N6A N5A 109.8(2) . . ?
C9A N6A B1A 129.5(2) . . ?
N5A N6A B1A 118.8(2) . . ?
N5A C7A C8A 111.6(3) . . ?
N5A C7A H7A 124.2 . . ?
C8A C7A H7A 124.2 . . ?
C9A C8A C7A 104.3(3) . . ?
C9A C8A H8A 127.8 . . ?
C7A C8A H8A 127.8 . . ?
N6A C9A C8A 108.1(3) . . ?
N6A C9A H9A 126.0 . . ?
C8A C9A H9A 126.0 . . ?
N6A B1A N4A 109.0(2) . . ?
N6A B1A N2A 106.2(2) . . ?
N4A B1A N2A 107.7(2) . . ?
N6A B1A C10A 115.7(2) . . ?
N4A B1A C10A 107.1(2) . . ?
N2A B1A C10A 111.0(2) . . ?
C11A C10A C15A 117.3(3) . . ?
C11A C10A B1A 125.0(3) . . ?
C15A C10A B1A 117.3(2) . . ?
C12A C11A C10A 120.5(3) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C13A C12A C11A 121.5(2) . . ?
C13A C12A C16A 119.6(2) . . ?
C11A C12A C16A 118.8(2) . . ?
C12A C13A C14A 118.3(2) . . ?
C12A C13A H13A 120.9 . . ?
C14A C13A H13A 120.9 . . ?
C13A C14A C15A 121.3(3) . . ?
C13A C14A C17A 120.2(3) . . ?
C15A C14A C17A 118.5(3) . . ?
C14A C15A C10A 121.1(3) . . ?
C14A C15A H15A 119.5 . . ?
C10A C15A H15A 119.5 . . ?
F1A C16A F3A 106.4(2) . . ?
F1A C16A F2A 106.7(2) . . ?
F3A C16A F2A 105.8(2) . . ?
F1A C16A C12A 113.7(2) . . ?
F3A C16A C12A 112.0(2) . . ?
F2A C16A C12A 111.7(2) . . ?
F6A C17A F5A 106.6(3) . . ?
F6A C17A F4A 106.8(3) . . ?
F5A C17A F4A 105.2(2) . . ?
F6A C17A C14A 112.7(2) . . ?
F5A C17A C14A 112.4(2) . . ?
F4A C17A C14A 112.7(2) . . ?
N3B Cu1B N3B 180.0 . 3_675 ?
N3B Cu1B N1B 87.78(9) . . ?
N3B Cu1B N1B 92.22(9) 3_675 . ?
N3B Cu1B N1B 92.22(9) . 3_675 ?
N3B Cu1B N1B 87.78(9) 3_675 3_675 ?
N1B Cu1B N1B 180.0 . 3_675 ?
N3B Cu1B N5B 98.98(9) . 3_675 ?
N3B Cu1B N5B 81.02(9) 3_675 3_675 ?
N1B Cu1B N5B 94.25(8) . 3_675 ?
N1B Cu1B N5B 85.75(8) 3_675 3_675 ?
N3B Cu1B N5B 81.02(9) . . ?
N3B Cu1B N5B 98.98(9) 3_675 . ?
N1B Cu1B N5B 85.75(8) . . ?
N1B Cu1B N5B 94.25(8) 3_675 . ?
N5B Cu1B N5B 180.0 3_675 . ?
C1B N1B N2B 107.3(2) . . ?
C1B N1B Cu1B 130.42(19) . . ?
N2B N1B Cu1B 122.24(17) . . ?
C3B N2B N1B 108.4(2) . . ?
C3B N2B B1B 130.7(2) . . ?
N1B N2B B1B 120.1(2) . . ?
N1B C1B C2B 110.4(3) . . ?
N1B C1B H1B 124.8 . . ?
C2B C1B H1B 124.8 . . ?
C3B C2B C1B 104.7(3) . . ?
C3B C2B H2B 127.7 . . ?
C1B C2B H2B 127.7 . . ?
N2B C3B C2B 109.2(2) . . ?
N2B C3B H3B 125.4 . . ?
C2B C3B H3B 125.4 . . ?
C4B N3B N4B 107.1(2) . . ?
C4B N3B Cu1B 131.6(2) . . ?
N4B N3B Cu1B 120.07(16) . . ?
C6B N4B N3B 109.0(2) . . ?
C6B N4B B1B 128.3(2) . . ?
N3B N4B B1B 122.6(2) . . ?
N3B C4B C5B 110.3(3) . . ?
N3B C4B H4B 124.9 . . ?
C5B C4B H4B 124.9 . . ?
C6B C5B C4B 104.3(2) . . ?
C6B C5B H5B 127.8 . . ?
C4B C5B H5B 127.8 . . ?
N4B C6B C5B 109.2(2) . . ?
N4B C6B H6B 125.4 . . ?
C5B C6B H6B 125.4 . . ?
C7B N5B N6B 105.8(2) . . ?
C7B N5B Cu1B 128.9(2) . . ?
N6B N5B Cu1B 111.82(16) . . ?
C9B N6B N5B 109.7(2) . . ?
C9B N6B B1B 130.0(2) . . ?
N5B N6B B1B 118.5(2) . . ?
N5B C7B C8B 111.4(3) . . ?
N5B C7B H7B 124.3 . . ?
C8B C7B H7B 124.3 . . ?
C9B C8B C7B 105.1(3) . . ?
C9B C8B H8B 127.5 . . ?
C7B C8B H8B 127.5 . . ?
N6B C9B C8B 108.1(3) . . ?
N6B C9B H9B 126.0 . . ?
C8B C9B H9B 126.0 . . ?
N6B B1B N2B 105.9(2) . . ?
N6B B1B N4B 108.8(2) . . ?
N2B B1B N4B 107.7(2) . . ?
N6B B1B C10B 115.7(2) . . ?
N2B B1B C10B 111.3(2) . . ?
N4B B1B C10B 107.2(2) . . ?
C15B C10B C11B 116.2(3) . . ?
C15B C10B B1B 119.7(2) . . ?
C11B C10B B1B 123.6(3) . . ?
C12B C11B C10B 121.1(3) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C13B C12B C11B 121.7(3) . . ?
C13B C12B C16B 118.5(3) . . ?
C11B C12B C16B 119.7(2) . . ?
C12B C13B C14B 117.8(3) . . ?
C12B C13B H13B 121.1 . . ?
C14B C13B H13B 121.1 . . ?
C13B C14B C15B 120.9(3) . . ?
C13B C14B C17B 119.7(3) . . ?
C15B C14B C17B 119.4(3) . . ?
C14B C15B C10B 122.2(3) . . ?
C14B C15B H15B 118.9 . . ?
C10B C15B H15B 118.9 . . ?
F2B C16B F3B 106.6(3) . . ?
F2B C16B F1B 107.0(2) . . ?
F3B C16B F1B 106.3(2) . . ?
F2B C16B C12B 112.9(2) . . ?
F3B C16B C12B 111.7(2) . . ?
F1B C16B C12B 111.9(3) . . ?
F6B C17B F5B 107.4(3) . . ?
F6B C17B F4B 107.2(3) . . ?
F5B C17B F4B 104.5(2) . . ?
F6B C17B C14B 112.8(2) . . ?
F5B C17B C14B 113.0(2) . . ?
F4B C17B C14B 111.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A N2A C3A -1.5(3) . . . . ?
Cu1A N1A N2A C3A 177.28(18) . . . . ?
C1A N1A N2A B1A -171.7(2) . . . . ?
Cu1A N1A N2A B1A 7.0(3) . . . . ?
N2A N1A C1A C2A 1.0(3) . . . . ?
Cu1A N1A C1A C2A -177.6(2) . . . . ?
N1A C1A C2A C3A -0.1(3) . . . . ?
N1A N2A C3A C2A 1.4(3) . . . . ?
B1A N2A C3A C2A 170.2(3) . . . . ?
C1A C2A C3A N2A -0.8(3) . . . . ?
C4A N3A N4A C6A 0.3(3) . . . . ?
Cu1A N3A N4A C6A -169.13(19) . . . . ?
C4A N3A N4A B1A -179.0(3) . . . . ?
Cu1A N3A N4A B1A 11.5(3) . . . . ?
N4A N3A C4A C5A -0.4(4) . . . . ?
Cu1A N3A C4A C5A 167.1(2) . . . . ?
N3A C4A C5A C6A 0.3(4) . . . . ?
N3A N4A C6A C5A -0.1(3) . . . . ?
B1A N4A C6A C5A 179.2(3) . . . . ?
C4A C5A C6A N4A -0.1(4) . . . . ?
C7A N5A N6A C9A 2.2(3) . . . . ?
C7A N5A N6A B1A 167.9(2) . . . . ?
N6A N5A C7A C8A -0.9(3) . . . . ?
N5A C7A C8A C9A -0.8(3) . . . . ?
N5A N6A C9A C8A -2.8(3) . . . . ?
B1A N6A C9A C8A -166.5(3) . . . . ?
C7A C8A C9A N6A 2.1(3) . . . . ?
C9A N6A B1A N4A -161.4(3) . . . . ?
N5A N6A B1A N4A 36.1(3) . . . . ?
C9A N6A B1A N2A 82.8(3) . . . . ?
N5A N6A B1A N2A -79.7(3) . . . . ?
C9A N6A B1A C10A -40.7(4) . . . . ?
N5A N6A B1A C10A 156.7(2) . . . . ?
C6A N4A B1A N6A 110.9(3) . . . . ?
N3A N4A B1A N6A -69.8(3) . . . . ?
C6A N4A B1A N2A -134.3(3) . . . . ?
N3A N4A B1A N2A 45.0(3) . . . . ?
C6A N4A B1A C10A -14.9(4) . . . . ?
N3A N4A B1A C10A 164.3(2) . . . . ?
C3A N2A B1A N6A -106.0(3) . . . . ?
N1A N2A B1A N6A 61.9(3) . . . . ?
C3A N2A B1A N4A 137.4(3) . . . . ?
N1A N2A B1A N4A -54.7(3) . . . . ?
C3A N2A B1A C10A 20.5(4) . . . . ?
N1A N2A B1A C10A -171.6(2) . . . . ?
N6A B1A C10A C11A -13.1(4) . . . . ?
N4A B1A C10A C11A 108.6(3) . . . . ?
N2A B1A C10A C11A -134.2(3) . . . . ?
N6A B1A C10A C15A 173.4(2) . . . . ?
N4A B1A C10A C15A -64.8(3) . . . . ?
N2A B1A C10A C15A 52.4(3) . . . . ?
C15A C10A C11A C12A -1.5(4) . . . . ?
B1A C10A C11A C12A -174.9(2) . . . . ?
C10A C11A C12A C13A 2.1(4) . . . . ?
C10A C11A C12A C16A 177.8(2) . . . . ?
C11A C12A C13A C14A -0.8(4) . . . . ?
C16A C12A C13A C14A -176.5(2) . . . . ?
C12A C13A C14A C15A -1.0(4) . . . . ?
C12A C13A C14A C17A 178.2(3) . . . . ?
C13A C14A C15A C10A 1.6(4) . . . . ?
C17A C14A C15A C10A -177.6(2) . . . . ?
C11A C10A C15A C14A -0.4(4) . . . . ?
B1A C10A C15A C14A 173.6(2) . . . . ?
C13A C12A C16A F1A -155.4(2) . . . . ?
C11A C12A C16A F1A 28.8(3) . . . . ?
C13A C12A C16A F3A 83.9(3) . . . . ?
C11A C12A C16A F3A -91.9(3) . . . . ?
C13A C12A C16A F2A -34.6(3) . . . . ?
C11A C12A C16A F2A 149.6(2) . . . . ?
C13A C14A C17A F6A -19.1(4) . . . . ?
C15A C14A C17A F6A 160.2(3) . . . . ?
C13A C14A C17A F5A -139.6(3) . . . . ?
C15A C14A C17A F5A 39.7(4) . . . . ?
C13A C14A C17A F4A 101.9(3) . . . . ?
C15A C14A C17A F4A -78.9(3) . . . . ?
C1B N1B N2B C3B -1.6(3) . . . . ?
Cu1B N1B N2B C3B 175.67(18) . . . . ?
C1B N1B N2B B1B -172.6(2) . . . . ?
Cu1B N1B N2B B1B 4.7(3) . . . . ?
N2B N1B C1B C2B 1.3(3) . . . . ?
Cu1B N1B C1B C2B -175.6(2) . . . . ?
N1B C1B C2B C3B -0.5(3) . . . . ?
N1B N2B C3B C2B 1.3(3) . . . . ?
B1B N2B C3B C2B 171.0(3) . . . . ?
C1B C2B C3B N2B -0.5(3) . . . . ?
C4B N3B N4B C6B 0.6(3) . . . . ?
Cu1B N3B N4B C6B -168.28(18) . . . . ?
C4B N3B N4B B1B -179.8(2) . . . . ?
Cu1B N3B N4B B1B 11.3(3) . . . . ?
N4B N3B C4B C5B -0.7(3) . . . . ?
Cu1B N3B C4B C5B 166.5(2) . . . . ?
N3B C4B C5B C6B 0.4(4) . . . . ?
N3B N4B C6B C5B -0.3(3) . . . . ?
B1B N4B C6B C5B -179.9(3) . . . . ?
C4B C5B C6B N4B -0.1(3) . . . . ?
C7B N5B N6B C9B 2.1(3) . . . . ?
Cu1B N5B N6B C9B -142.54(18) . . . . ?
C7B N5B N6B B1B 168.3(2) . . . . ?
Cu1B N5B N6B B1B 23.6(3) . . . . ?
N6B N5B C7B C8B -1.2(3) . . . . ?
Cu1B N5B C7B C8B 135.1(2) . . . . ?
N5B C7B C8B C9B -0.1(3) . . . . ?
N5B N6B C9B C8B -2.2(3) . . . . ?
B1B N6B C9B C8B -166.3(3) . . . . ?
C7B C8B C9B N6B 1.4(3) . . . . ?
C9B N6B B1B N2B 86.4(3) . . . . ?
N5B N6B B1B N2B -76.5(3) . . . . ?
C9B N6B B1B N4B -158.1(3) . . . . ?
N5B N6B B1B N4B 39.0(3) . . . . ?
C9B N6B B1B C10B -37.4(4) . . . . ?
N5B N6B B1B C10B 159.7(2) . . . . ?
C3B N2B B1B N6B -104.9(3) . . . . ?
N1B N2B B1B N6B 63.7(3) . . . . ?
C3B N2B B1B N4B 138.8(3) . . . . ?
N1B N2B B1B N4B -52.5(3) . . . . ?
C3B N2B B1B C10B 21.5(4) . . . . ?
N1B N2B B1B C10B -169.8(2) . . . . ?
C6B N4B B1B N6B 109.4(3) . . . . ?
N3B N4B B1B N6B -70.1(3) . . . . ?
C6B N4B B1B N2B -136.3(3) . . . . ?
N3B N4B B1B N2B 44.2(3) . . . . ?
C6B N4B B1B C10B -16.4(4) . . . . ?
N3B N4B B1B C10B 164.1(2) . . . . ?
N6B B1B C10B C15B 164.6(2) . . . . ?
N2B B1B C10B C15B 43.7(3) . . . . ?
N4B B1B C10B C15B -73.8(3) . . . . ?
N6B B1B C10B C11B -23.0(4) . . . . ?
N2B B1B C10B C11B -143.9(2) . . . . ?
N4B B1B C10B C11B 98.6(3) . . . . ?
C15B C10B C11B C12B -1.6(4) . . . . ?
B1B C10B C11B C12B -174.2(2) . . . . ?
C10B C11B C12B C13B 0.4(4) . . . . ?
C10B C11B C12B C16B 177.8(3) . . . . ?
C11B C12B C13B C14B 0.2(4) . . . . ?
C16B C12B C13B C14B -177.2(3) . . . . ?
C12B C13B C14B C15B 0.6(4) . . . . ?
C12B C13B C14B C17B -178.9(3) . . . . ?
C13B C14B C15B C10B -1.9(4) . . . . ?
C17B C14B C15B C10B 177.6(3) . . . . ?
C11B C10B C15B C14B 2.4(4) . . . . ?
B1B C10B C15B C14B 175.3(2) . . . . ?
C13B C12B C16B F2B -19.4(4) . . . . ?
C11B C12B C16B F2B 163.1(3) . . . . ?
C13B C12B C16B F3B 100.8(3) . . . . ?
C11B C12B C16B F3B -76.7(3) . . . . ?
C13B C12B C16B F1B -140.2(3) . . . . ?
C11B C12B C16B F1B 42.3(4) . . . . ?
C13B C14B C17B F6B -11.2(4) . . . . ?
C15B C14B C17B F6B 169.3(3) . . . . ?
C13B C14B C17B F5B -133.3(3) . . . . ?
C15B C14B C17B F5B 47.2(4) . . . . ?
C13B C14B C17B F4B 109.4(3) . . . . ?
C15B C14B C17B F4B -70.1(3) . . . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.082



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
####################################################################### 
# 
# 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_22106z
_database_code_depnum_ccdc_archive 'CCDC 2244256'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22106z
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 B F3 Mo N6 O2'
_chemical_formula_sum            'C21 H18 B F3 Mo N6 O2'
_chemical_formula_weight         550.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   20.9464(7)
_cell_length_b                   13.3844(5)
_cell_length_c                   15.8056(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.4542(14)
_cell_angle_gamma                90
_cell_volume                     4417.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2905
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.52

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   0.6102
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45071
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13478
_reflns_number_gt                11086
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+2.8429P] 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         13478
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_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
Mo1A Mo 0.68159(2) 0.27158(2) 0.47843(2) 0.01624(4) Uani 1 1 d . . . . .
N1A N 0.61889(7) 0.16464(12) 0.40538(9) 0.0201(3) Uani 1 1 d . . . . .
N2A N 0.55355(7) 0.15872(11) 0.40583(9) 0.0187(3) Uani 1 1 d . . . . .
C1A C 0.63572(9) 0.10199(15) 0.34504(12) 0.0252(4) Uani 1 1 d . . . . .
H1A H 0.678514 0.090260 0.331647 0.030 Uiso 1 1 calc R U . . .
C2A C 0.58219(10) 0.05646(16) 0.30467(13) 0.0284(4) Uani 1 1 d . . . . .
H2A H 0.580904 0.009118 0.259783 0.034 Uiso 1 1 calc R U . . .
C3A C 0.53131(9) 0.09520(15) 0.34418(12) 0.0251(4) Uani 1 1 d . . . . .
H3A H 0.487509 0.079644 0.330212 0.030 Uiso 1 1 calc R U . . .
N3A N 0.61876(7) 0.21541(12) 0.57780(9) 0.0203(3) Uani 1 1 d . . . . .
N4A N 0.55389(7) 0.20679(12) 0.56022(9) 0.0195(3) Uani 1 1 d . . . . .
C4A C 0.63111(10) 0.18206(17) 0.65714(12) 0.0287(4) Uani 1 1 d . . . . .
H4A H 0.672605 0.178883 0.685894 0.034 Uiso 1 1 calc R U . . .
C5A C 0.57533(10) 0.15278(19) 0.69178(13) 0.0363(5) Uani 1 1 d . . . . .
H5A H 0.571083 0.126913 0.747034 0.044 Uiso 1 1 calc R U . . .
C6A C 0.52761(10) 0.16922(17) 0.62903(12) 0.0292(4) Uani 1 1 d . . . . .
H6A H 0.483351 0.156376 0.633152 0.035 Uiso 1 1 calc R U . . .
N5A N 0.59408(7) 0.37104(11) 0.44495(9) 0.0180(3) Uani 1 1 d . . . . .
N6A N 0.53265(7) 0.33503(11) 0.44248(9) 0.0176(3) Uani 1 1 d . . . . .
C7A C 0.58977(9) 0.46129(14) 0.40874(11) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.625262 0.503932 0.401899 0.025 Uiso 1 1 calc R U . . .
C8A C 0.52679(9) 0.48471(14) 0.38242(11) 0.0219(4) Uani 1 1 d . . . . .
H8A H 0.511062 0.544307 0.355613 0.026 Uiso 1 1 calc R U . . .
C9A C 0.49229(8) 0.40247(14) 0.40379(11) 0.0207(3) Uani 1 1 d . . . . .
H9A H 0.447337 0.394350 0.393086 0.025 Uiso 1 1 calc R U . . .
B1A B 0.52011(9) 0.22577(15) 0.47027(13) 0.0185(4) Uani 1 1 d . . . . .
C10A C 0.44479(8) 0.20325(14) 0.47691(11) 0.0198(3) Uani 1 1 d . . . . .
C11A C 0.41643(9) 0.10948(15) 0.46110(12) 0.0248(4) Uani 1 1 d . . . . .
H11A H 0.441171 0.056583 0.440457 0.030 Uiso 1 1 calc R U . . .
C12A C 0.35296(9) 0.09301(15) 0.47515(13) 0.0264(4) Uani 1 1 d . . . . .
F1A F 0.32608(6) 0.00400(10) 0.45606(9) 0.0428(3) Uani 1 1 d . . . . .
C13A C 0.31592(9) 0.16583(15) 0.50808(12) 0.0247(4) Uani 1 1 d . . . . .
F2A F 0.25456(5) 0.14911(10) 0.52254(8) 0.0364(3) Uani 1 1 d . . . . .
C14A C 0.34405(9) 0.25726(15) 0.52641(12) 0.0229(4) Uani 1 1 d . . . . .
F3A F 0.30756(5) 0.32898(10) 0.55959(8) 0.0340(3) Uani 1 1 d . . . . .
C15A C 0.40669(9) 0.27649(14) 0.51164(12) 0.0222(4) Uani 1 1 d . . . . .
H15A H 0.424440 0.340368 0.525153 0.027 Uiso 1 1 calc R U . . .
C16A C 0.72351(9) 0.38951(16) 0.56648(13) 0.0281(4) Uani 1 1 d . . . . .
C17A C 0.75581(9) 0.30138(17) 0.59326(12) 0.0299(4) Uani 1 1 d . . . . .
H17A H 0.745795 0.273583 0.648749 0.036 Uiso 1 1 calc R U . . .
H17B H 0.801625 0.296631 0.582419 0.036 Uiso 1 1 calc R U . . .
C18A C 0.67759(11) 0.4441(2) 0.61925(16) 0.0441(6) Uani 1 1 d . . . . .
H18A H 0.701811 0.484927 0.662031 0.066 Uiso 1 1 calc R U . . .
H18B H 0.651467 0.395455 0.647532 0.066 Uiso 1 1 calc R U . . .
H18C H 0.649692 0.487202 0.582464 0.066 Uiso 1 1 calc R U . . .
C19A C 0.73917(9) 0.42168(15) 0.48596(13) 0.0284(4) Uani 1 1 d . . . . .
H19A H 0.784868 0.418203 0.474243 0.034 Uiso 1 1 calc R U . . .
H19B H 0.716778 0.481866 0.462449 0.034 Uiso 1 1 calc R U . . .
C20A C 0.72499(8) 0.29576(15) 0.37575(12) 0.0221(4) Uani 1 1 d . . . . .
O1A O 0.75187(7) 0.30474(13) 0.31457(9) 0.0336(3) Uani 1 1 d . . . . .
C21A C 0.74642(9) 0.16660(15) 0.48821(12) 0.0244(4) Uani 1 1 d . . . . .
O2A O 0.78528(7) 0.10550(12) 0.48904(11) 0.0373(4) Uani 1 1 d . . . . .
Mo1B Mo 1.02740(2) 0.75563(2) 0.17317(2) 0.01461(4) Uani 1 1 d . . . . .
N1B N 0.96188(7) 0.62306(11) 0.13971(9) 0.0168(3) Uani 1 1 d . . . . .
N2B N 0.89671(7) 0.62909(11) 0.14350(9) 0.0157(3) Uani 1 1 d . . . . .
C1B C 0.97209(9) 0.54097(14) 0.09467(11) 0.0208(3) Uani 1 1 d . . . . .
H1B H 1.013237 0.517689 0.082512 0.025 Uiso 1 1 calc R U . . .
C2B C 0.91479(9) 0.49376(14) 0.06775(11) 0.0214(4) Uani 1 1 d . . . . .
H2B H 0.909146 0.434373 0.035109 0.026 Uiso 1 1 calc R U . . .
C3B C 0.86839(8) 0.55241(13) 0.09903(11) 0.0184(3) Uani 1 1 d . . . . .
H3B H 0.823560 0.541087 0.090833 0.022 Uiso 1 1 calc R U . . .
N3B N 0.96217(7) 0.77329(11) 0.27877(9) 0.0177(3) Uani 1 1 d . . . . .
N4B N 0.89811(7) 0.75380(11) 0.26579(9) 0.0168(3) Uani 1 1 d . . . . .
C4B C 0.97154(9) 0.80734(15) 0.35814(11) 0.0238(4) Uani 1 1 d . . . . .
H4B H 1.011997 0.826860 0.384268 0.029 Uiso 1 1 calc R U . . .
C5B C 0.91466(10) 0.81060(16) 0.39767(12) 0.0271(4) Uani 1 1 d . . . . .
H5B H 0.908477 0.831763 0.453817 0.033 Uiso 1 1 calc R U . . .
C6B C 0.86934(9) 0.77626(15) 0.33712(12) 0.0236(4) Uani 1 1 d . . . . .
H6B H 0.824924 0.769385 0.344193 0.028 Uiso 1 1 calc R U . . .
N5B N 0.94386(7) 0.82942(11) 0.10448(9) 0.0171(3) Uani 1 1 d . . . . .
N6B N 0.88065(7) 0.80786(11) 0.11350(9) 0.0168(3) Uani 1 1 d . . . . .
C7B C 0.94479(9) 0.89190(14) 0.03856(11) 0.0207(3) Uani 1 1 d . . . . .
H7B H 0.982585 0.919314 0.018373 0.025 Uiso 1 1 calc R U . . .
C8B C 0.88324(9) 0.91138(14) 0.00356(11) 0.0238(4) Uani 1 1 d . . . . .
H8B H 0.870750 0.953481 -0.043217 0.029 Uiso 1 1 calc R U . . .
C9B C 0.84442(9) 0.85597(14) 0.05188(11) 0.0221(4) Uani 1 1 d . . . . .
H9B H 0.799095 0.852117 0.043249 0.027 Uiso 1 1 calc R U . . .
B1B B 0.86559(9) 0.72431(15) 0.17778(12) 0.0165(3) Uani 1 1 d . . . . .
C10B C 0.79063(8) 0.70745(14) 0.19165(11) 0.0180(3) Uani 1 1 d . . . . .
C11B C 0.77118(9) 0.61548(15) 0.22350(11) 0.0226(4) Uani 1 1 d . . . . .
H11B H 0.800806 0.561718 0.229344 0.027 Uiso 1 1 calc R U . . .
C12B C 0.70959(10) 0.60213(16) 0.24642(12) 0.0268(4) Uani 1 1 d . . . . .
F1B F 0.69106(6) 0.51320(10) 0.27610(9) 0.0434(3) Uani 1 1 d . . . . .
C13B C 0.66573(9) 0.67887(17) 0.24100(12) 0.0269(4) Uani 1 1 d . . . . .
F2B F 0.60606(6) 0.66541(11) 0.26543(8) 0.0404(3) Uani 1 1 d . . . . .
C14B C 0.68501(9) 0.76967(16) 0.21240(13) 0.0269(4) Uani 1 1 d . . . . .
F3B F 0.64229(6) 0.84599(11) 0.21004(9) 0.0434(3) Uani 1 1 d . . . . .
C15B C 0.74596(9) 0.78533(15) 0.18760(12) 0.0237(4) Uani 1 1 d . . . . .
H15B H 0.757615 0.849250 0.167705 0.028 Uiso 1 1 calc R U . . .
C16B C 1.09294(9) 0.65701(15) 0.25620(12) 0.0248(4) Uani 1 1 d . . . . .
C17B C 1.10870(9) 0.75517(16) 0.28303(12) 0.0254(4) Uani 1 1 d . . . . .
H17C H 1.151015 0.780888 0.269383 0.030 Uiso 1 1 calc R U . . .
H17D H 1.096531 0.774910 0.339957 0.030 Uiso 1 1 calc R U . . .
C18B C 1.06246(10) 0.58097(19) 0.31098(15) 0.0383(5) Uani 1 1 d . . . . .
H18D H 1.095920 0.545520 0.345868 0.057 Uiso 1 1 calc R U . . .
H18E H 1.037800 0.533037 0.274746 0.057 Uiso 1 1 calc R U . . .
H18F H 1.033874 0.614989 0.347886 0.057 Uiso 1 1 calc R U . . .
C19B C 1.10961(9) 0.63621(15) 0.17350(13) 0.0265(4) Uani 1 1 d . . . . .
H19C H 1.097817 0.569481 0.150204 0.032 Uiso 1 1 calc R U . . .
H19D H 1.152015 0.660056 0.158464 0.032 Uiso 1 1 calc R U . . .
C20B C 1.07083(9) 0.76132(14) 0.06853(11) 0.0206(3) Uani 1 1 d . . . . .
O1B O 1.09700(7) 0.77052(12) 0.00700(9) 0.0320(3) Uani 1 1 d . . . . .
C21B C 1.06972(9) 0.88582(14) 0.18495(11) 0.0216(4) Uani 1 1 d . . . . .
O2B O 1.09592(7) 0.96200(11) 0.18721(10) 0.0328(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
Mo1A C20A 1.9479(19) . ?
Mo1A C21A 1.9518(19) . ?
Mo1A N1A 2.2071(15) . ?
Mo1A C16A 2.2382(19) . ?
Mo1A N3A 2.2550(15) . ?
Mo1A N5A 2.2938(15) . ?
Mo1A C17A 2.3306(18) . ?
Mo1A C19A 2.3416(19) . ?
N1A C1A 1.338(2) . ?
N1A N2A 1.3714(19) . ?
N2A C3A 1.349(2) . ?
N2A B1A 1.563(2) . ?
C1A C2A 1.387(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.378(3) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
N3A C4A 1.337(2) . ?
N3A N4A 1.371(2) . ?
N4A C6A 1.354(2) . ?
N4A B1A 1.559(2) . ?
C4A C5A 1.385(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.370(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N5A C7A 1.337(2) . ?
N5A N6A 1.3718(19) . ?
N6A C9A 1.350(2) . ?
N6A B1A 1.555(3) . ?
C7A C8A 1.388(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.373(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
B1A C10A 1.618(3) . ?
C10A C11A 1.403(3) . ?
C10A C15A 1.403(3) . ?
C11A C12A 1.382(3) . ?
C11A H11A 0.9500 . ?
C12A F1A 1.342(2) . ?
C12A C13A 1.373(3) . ?
C13A F2A 1.341(2) . ?
C13A C14A 1.379(3) . ?
C14A F3A 1.358(2) . ?
C14A C15A 1.375(3) . ?
C15A H15A 0.9500 . ?
C16A C19A 1.406(3) . ?
C16A C17A 1.408(3) . ?
C16A C18A 1.510(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A O1A 1.162(2) . ?
C21A O2A 1.153(2) . ?
Mo1B C20B 1.9500(19) . ?
Mo1B C21B 1.9573(19) . ?
Mo1B N5B 2.2182(14) . ?
Mo1B N3B 2.2500(15) . ?
Mo1B C16B 2.2516(18) . ?
Mo1B N1B 2.2801(14) . ?
Mo1B C17B 2.3359(18) . ?
Mo1B C19B 2.3493(19) . ?
N1B C1B 1.335(2) . ?
N1B N2B 1.3733(19) . ?
N2B C3B 1.354(2) . ?
N2B B1B 1.548(2) . ?
C1B C2B 1.393(2) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.371(2) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
N3B C4B 1.335(2) . ?
N3B N4B 1.3667(19) . ?
N4B C6B 1.353(2) . ?
N4B B1B 1.552(2) . ?
C4B C5B 1.388(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.374(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N5B C7B 1.337(2) . ?
N5B N6B 1.3733(19) . ?
N6B C9B 1.351(2) . ?
N6B B1B 1.559(2) . ?
C7B C8B 1.388(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.375(3) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
B1B C10B 1.618(3) . ?
C10B C15B 1.399(2) . ?
C10B C11B 1.402(3) . ?
C11B C12B 1.378(3) . ?
C11B H11B 0.9500 . ?
C12B F1B 1.348(2) . ?
C12B C13B 1.376(3) . ?
C13B F2B 1.348(2) . ?
C13B C14B 1.368(3) . ?
C14B F3B 1.357(2) . ?
C14B C15B 1.380(3) . ?
C15B H15B 0.9500 . ?
C16B C19B 1.407(3) . ?
C16B C17B 1.412(3) . ?
C16B C18B 1.510(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B O1B 1.159(2) . ?
C21B O2B 1.157(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
C20A Mo1A C21A 79.56(8) . . ?
C20A Mo1A N1A 88.23(7) . . ?
C21A Mo1A N1A 87.52(7) . . ?
C20A Mo1A C16A 102.41(8) . . ?
C21A Mo1A C16A 102.80(8) . . ?
N1A Mo1A C16A 166.27(7) . . ?
C20A Mo1A N3A 166.19(7) . . ?
C21A Mo1A N3A 98.34(7) . . ?
N1A Mo1A N3A 78.02(6) . . ?
C16A Mo1A N3A 91.38(7) . . ?
C20A Mo1A N5A 97.33(6) . . ?
C21A Mo1A N5A 167.08(7) . . ?
N1A Mo1A N5A 79.82(5) . . ?
C16A Mo1A N5A 90.12(7) . . ?
N3A Mo1A N5A 81.67(5) . . ?
C20A Mo1A C17A 107.11(7) . . ?
C21A Mo1A C17A 69.12(8) . . ?
N1A Mo1A C17A 148.46(7) . . ?
C16A Mo1A C17A 35.84(8) . . ?
N3A Mo1A C17A 84.53(6) . . ?
N5A Mo1A C17A 123.58(7) . . ?
C20A Mo1A C19A 68.15(8) . . ?
C21A Mo1A C19A 105.14(8) . . ?
N1A Mo1A C19A 150.03(6) . . ?
C16A Mo1A C19A 35.67(7) . . ?
N3A Mo1A C19A 125.23(7) . . ?
N5A Mo1A C19A 85.01(6) . . ?
C17A Mo1A C19A 60.25(7) . . ?
C1A N1A N2A 106.61(15) . . ?
C1A N1A Mo1A 126.90(12) . . ?
N2A N1A Mo1A 126.04(11) . . ?
C3A N2A N1A 108.76(15) . . ?
C3A N2A B1A 133.27(15) . . ?
N1A N2A B1A 117.90(14) . . ?
N1A C1A C2A 110.79(17) . . ?
N1A C1A H1A 124.6 . . ?
C2A C1A H1A 124.6 . . ?
C3A C2A C1A 104.61(17) . . ?
C3A C2A H2A 127.7 . . ?
C1A C2A H2A 127.7 . . ?
N2A C3A C2A 109.20(16) . . ?
N2A C3A H3A 125.4 . . ?
C2A C3A H3A 125.4 . . ?
C4A N3A N4A 106.18(15) . . ?
C4A N3A Mo1A 133.13(13) . . ?
N4A N3A Mo1A 120.65(11) . . ?
C6A N4A N3A 109.09(15) . . ?
C6A N4A B1A 127.53(15) . . ?
N3A N4A B1A 122.95(14) . . ?
N3A C4A C5A 110.95(17) . . ?
N3A C4A H4A 124.5 . . ?
C5A C4A H4A 124.5 . . ?
C6A C5A C4A 105.00(18) . . ?
C6A C5A H5A 127.5 . . ?
C4A C5A H5A 127.5 . . ?
N4A C6A C5A 108.78(18) . . ?
N4A C6A H6A 125.6 . . ?
C5A C6A H6A 125.6 . . ?
C7A N5A N6A 105.86(14) . . ?
C7A N5A Mo1A 130.50(12) . . ?
N6A N5A Mo1A 122.25(11) . . ?
C9A N6A N5A 109.32(15) . . ?
C9A N6A B1A 130.02(15) . . ?
N5A N6A B1A 120.07(14) . . ?
N5A C7A C8A 111.31(16) . . ?
N5A C7A H7A 124.3 . . ?
C8A C7A H7A 124.3 . . ?
C9A C8A C7A 104.55(16) . . ?
C9A C8A H8A 127.7 . . ?
C7A C8A H8A 127.7 . . ?
N6A C9A C8A 108.93(15) . . ?
N6A C9A H9A 125.5 . . ?
C8A C9A H9A 125.5 . . ?
N6A B1A N4A 109.65(14) . . ?
N6A B1A N2A 105.17(14) . . ?
N4A B1A N2A 107.82(14) . . ?
N6A B1A C10A 112.37(15) . . ?
N4A B1A C10A 106.64(14) . . ?
N2A B1A C10A 115.07(15) . . ?
C11A C10A C15A 116.69(17) . . ?
C11A C10A B1A 123.84(16) . . ?
C15A C10A B1A 118.85(16) . . ?
C12A C11A C10A 120.88(18) . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
F1A C12A C13A 118.41(17) . . ?
F1A C12A C11A 119.83(18) . . ?
C13A C12A C11A 121.76(18) . . ?
F2A C13A C12A 121.54(18) . . ?
F2A C13A C14A 120.77(18) . . ?
C12A C13A C14A 117.68(17) . . ?
F3A C14A C15A 120.44(17) . . ?
F3A C14A C13A 117.66(16) . . ?
C15A C14A C13A 121.90(18) . . ?
C14A C15A C10A 121.01(17) . . ?
C14A C15A H15A 119.5 . . ?
C10A C15A H15A 119.5 . . ?
C19A C16A C17A 112.84(19) . . ?
C19A C16A C18A 123.7(2) . . ?
C17A C16A C18A 123.4(2) . . ?
C19A C16A Mo1A 76.18(11) . . ?
C17A C16A Mo1A 75.66(12) . . ?
C18A C16A Mo1A 116.66(13) . . ?
C16A C17A Mo1A 68.50(10) . . ?
C16A C17A H17A 116.8 . . ?
Mo1A C17A H17A 116.8 . . ?
C16A C17A H17B 116.8 . . ?
Mo1A C17A H17B 116.8 . . ?
H17A C17A H17B 113.8 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C19A Mo1A 68.15(11) . . ?
C16A C19A H19A 116.9 . . ?
Mo1A C19A H19A 116.9 . . ?
C16A C19A H19B 116.9 . . ?
Mo1A C19A H19B 116.9 . . ?
H19A C19A H19B 113.9 . . ?
O1A C20A Mo1A 176.26(18) . . ?
O2A C21A Mo1A 175.98(18) . . ?
C20B Mo1B C21B 78.94(8) . . ?
C20B Mo1B N5B 88.27(6) . . ?
C21B Mo1B N5B 89.11(7) . . ?
C20B Mo1B N3B 167.22(7) . . ?
C21B Mo1B N3B 97.62(7) . . ?
N5B Mo1B N3B 79.34(5) . . ?
C20B Mo1B C16B 102.34(7) . . ?
C21B Mo1B C16B 102.43(7) . . ?
N5B Mo1B C16B 165.55(6) . . ?
N3B Mo1B C16B 90.41(6) . . ?
C20B Mo1B N1B 98.38(7) . . ?
C21B Mo1B N1B 167.12(6) . . ?
N5B Mo1B N1B 78.19(5) . . ?
N3B Mo1B N1B 82.22(5) . . ?
C16B Mo1B N1B 90.44(6) . . ?
C20B Mo1B C17B 105.62(7) . . ?
C21B Mo1B C17B 68.47(7) . . ?
N5B Mo1B C17B 150.10(6) . . ?
N3B Mo1B C17B 84.18(6) . . ?
C16B Mo1B C17B 35.79(7) . . ?
N1B Mo1B C17B 124.15(6) . . ?
C20B Mo1B C19B 68.79(7) . . ?
C21B Mo1B C19B 106.20(7) . . ?
N5B Mo1B C19B 148.67(6) . . ?
N3B Mo1B C19B 123.85(6) . . ?
C16B Mo1B C19B 35.53(7) . . ?
N1B Mo1B C19B 84.20(6) . . ?
C17B Mo1B C19B 60.30(7) . . ?
C1B N1B N2B 105.81(14) . . ?
C1B N1B Mo1B 130.20(12) . . ?
N2B N1B Mo1B 121.77(10) . . ?
C3B N2B N1B 109.25(14) . . ?
C3B N2B B1B 128.74(14) . . ?
N1B N2B B1B 120.70(13) . . ?
N1B C1B C2B 111.47(16) . . ?
N1B C1B H1B 124.3 . . ?
C2B C1B H1B 124.3 . . ?
C3B C2B C1B 104.37(16) . . ?
C3B C2B H2B 127.8 . . ?
C1B C2B H2B 127.8 . . ?
N2B C3B C2B 109.07(15) . . ?
N2B C3B H3B 125.5 . . ?
C2B C3B H3B 125.5 . . ?
C4B N3B N4B 106.09(15) . . ?
C4B N3B Mo1B 132.81(12) . . ?
N4B N3B Mo1B 120.95(10) . . ?
C6B N4B N3B 109.17(14) . . ?
C6B N4B B1B 127.63(15) . . ?
N3B N4B B1B 122.73(14) . . ?
N3B C4B C5B 111.40(16) . . ?
N3B C4B H4B 124.3 . . ?
C5B C4B H4B 124.3 . . ?
C6B C5B C4B 104.29(16) . . ?
C6B C5B H5B 127.9 . . ?
C4B C5B H5B 127.9 . . ?
N4B C6B C5B 109.05(17) . . ?
N4B C6B H6B 125.5 . . ?
C5B C6B H6B 125.5 . . ?
C7B N5B N6B 106.54(14) . . ?
C7B N5B Mo1B 126.95(12) . . ?
N6B N5B Mo1B 125.86(11) . . ?
C9B N6B N5B 108.49(14) . . ?
C9B N6B B1B 132.91(15) . . ?
N5B N6B B1B 117.63(13) . . ?
N5B C7B C8B 111.04(16) . . ?
N5B C7B H7B 124.5 . . ?
C8B C7B H7B 124.5 . . ?
C9B C8B C7B 104.38(16) . . ?
C9B C8B H8B 127.8 . . ?
C7B C8B H8B 127.8 . . ?
N6B C9B C8B 109.52(16) . . ?
N6B C9B H9B 125.2 . . ?
C8B C9B H9B 125.2 . . ?
N2B B1B N4B 110.83(14) . . ?
N2B B1B N6B 104.50(14) . . ?
N4B B1B N6B 107.74(14) . . ?
N2B B1B C10B 111.84(14) . . ?
N4B B1B C10B 106.08(14) . . ?
N6B B1B C10B 115.84(14) . . ?
C15B C10B C11B 117.29(16) . . ?
C15B C10B B1B 122.86(16) . . ?
C11B C10B B1B 118.89(16) . . ?
C12B C11B C10B 120.80(18) . . ?
C12B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
F1B C12B C13B 118.15(17) . . ?
F1B C12B C11B 120.45(19) . . ?
C13B C12B C11B 121.39(19) . . ?
F2B C13B C14B 121.14(19) . . ?
F2B C13B C12B 120.76(19) . . ?
C14B C13B C12B 118.07(17) . . ?
F3B C14B C13B 117.83(18) . . ?
F3B C14B C15B 120.04(19) . . ?
C13B C14B C15B 122.13(18) . . ?
C14B C15B C10B 120.27(18) . . ?
C14B C15B H15B 119.9 . . ?
C10B C15B H15B 119.9 . . ?
C19B C16B C17B 113.21(18) . . ?
C19B C16B C18B 123.1(2) . . ?
C17B C16B C18B 123.7(2) . . ?
C19B C16B Mo1B 76.03(11) . . ?
C17B C16B Mo1B 75.36(11) . . ?
C18B C16B Mo1B 117.62(13) . . ?
C16B C17B Mo1B 68.85(10) . . ?
C16B C17B H17C 116.8 . . ?
Mo1B C17B H17C 116.8 . . ?
C16B C17B H17D 116.8 . . ?
Mo1B C17B H17D 116.8 . . ?
H17C C17B H17D 113.8 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C19B Mo1B 68.44(10) . . ?
C16B C19B H19C 116.8 . . ?
Mo1B C19B H19C 116.8 . . ?
C16B C19B H19D 116.8 . . ?
Mo1B C19B H19D 116.8 . . ?
H19C C19B H19D 113.8 . . ?
O1B C20B Mo1B 176.11(17) . . ?
O2B C21B Mo1B 176.00(17) . . ?

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
C1A N1A N2A C3A -1.9(2) . . . . ?
Mo1A N1A N2A C3A 170.76(13) . . . . ?
C1A N1A N2A B1A -179.32(16) . . . . ?
Mo1A N1A N2A B1A -6.6(2) . . . . ?
N2A N1A C1A C2A 1.2(2) . . . . ?
Mo1A N1A C1A C2A -171.42(14) . . . . ?
N1A C1A C2A C3A 0.0(2) . . . . ?
N1A N2A C3A C2A 2.0(2) . . . . ?
B1A N2A C3A C2A 178.80(19) . . . . ?
C1A C2A C3A N2A -1.2(2) . . . . ?
C4A N3A N4A C6A 0.5(2) . . . . ?
Mo1A N3A N4A C6A 178.38(13) . . . . ?
C4A N3A N4A B1A -172.54(17) . . . . ?
Mo1A N3A N4A B1A 5.3(2) . . . . ?
N4A N3A C4A C5A -0.6(2) . . . . ?
Mo1A N3A C4A C5A -178.08(16) . . . . ?
N3A C4A C5A C6A 0.4(3) . . . . ?
N3A N4A C6A C5A -0.2(2) . . . . ?
B1A N4A C6A C5A 172.39(19) . . . . ?
C4A C5A C6A N4A -0.1(3) . . . . ?
C7A N5A N6A C9A 1.08(19) . . . . ?
Mo1A N5A N6A C9A -166.77(11) . . . . ?
C7A N5A N6A B1A 173.13(15) . . . . ?
Mo1A N5A N6A B1A 5.3(2) . . . . ?
N6A N5A C7A C8A -0.2(2) . . . . ?
Mo1A N5A C7A C8A 166.24(12) . . . . ?
N5A C7A C8A C9A -0.7(2) . . . . ?
N5A N6A C9A C8A -1.5(2) . . . . ?
B1A N6A C9A C8A -172.55(17) . . . . ?
C7A C8A C9A N6A 1.3(2) . . . . ?
C9A N6A B1A N4A -137.26(18) . . . . ?
N5A N6A B1A N4A 52.6(2) . . . . ?
C9A N6A B1A N2A 107.06(19) . . . . ?
N5A N6A B1A N2A -63.12(18) . . . . ?
C9A N6A B1A C10A -18.8(3) . . . . ?
N5A N6A B1A C10A 170.97(14) . . . . ?
C6A N4A B1A N6A 128.0(2) . . . . ?
N3A N4A B1A N6A -60.3(2) . . . . ?
C6A N4A B1A N2A -118.0(2) . . . . ?
N3A N4A B1A N2A 53.7(2) . . . . ?
C6A N4A B1A C10A 6.1(3) . . . . ?
N3A N4A B1A C10A 177.78(15) . . . . ?
C3A N2A B1A N6A -112.2(2) . . . . ?
N1A N2A B1A N6A 64.38(18) . . . . ?
C3A N2A B1A N4A 130.8(2) . . . . ?
N1A N2A B1A N4A -52.6(2) . . . . ?
C3A N2A B1A C10A 12.0(3) . . . . ?
N1A N2A B1A C10A -171.41(15) . . . . ?
N6A B1A C10A C11A 148.89(17) . . . . ?
N4A B1A C10A C11A -90.9(2) . . . . ?
N2A B1A C10A C11A 28.6(3) . . . . ?
N6A B1A C10A C15A -40.4(2) . . . . ?
N4A B1A C10A C15A 79.7(2) . . . . ?
N2A B1A C10A C15A -160.75(16) . . . . ?
C15A C10A C11A C12A 3.4(3) . . . . ?
B1A C10A C11A C12A 174.23(18) . . . . ?
C10A C11A C12A F1A 177.09(18) . . . . ?
C10A C11A C12A C13A -2.6(3) . . . . ?
F1A C12A C13A F2A 1.1(3) . . . . ?
C11A C12A C13A F2A -179.20(18) . . . . ?
F1A C12A C13A C14A -179.25(18) . . . . ?
C11A C12A C13A C14A 0.5(3) . . . . ?
F2A C13A C14A F3A 0.2(3) . . . . ?
C12A C13A C14A F3A -179.50(17) . . . . ?
F2A C13A C14A C15A -179.54(18) . . . . ?
C12A C13A C14A C15A 0.8(3) . . . . ?
F3A C14A C15A C10A -179.61(17) . . . . ?
C13A C14A C15A C10A 0.1(3) . . . . ?
C11A C10A C15A C14A -2.1(3) . . . . ?
B1A C10A C15A C14A -173.48(17) . . . . ?
C19A C16A C17A Mo1A -67.96(14) . . . . ?
C18A C16A C17A Mo1A 112.71(19) . . . . ?
C17A C16A C19A Mo1A 67.64(14) . . . . ?
C18A C16A C19A Mo1A -113.03(18) . . . . ?
C1B N1B N2B C3B -1.59(18) . . . . ?
Mo1B N1B N2B C3B 163.10(11) . . . . ?
C1B N1B N2B B1B -169.63(15) . . . . ?
Mo1B N1B N2B B1B -4.94(19) . . . . ?
N2B N1B C1B C2B 0.9(2) . . . . ?
Mo1B N1B C1B C2B -162.04(12) . . . . ?
N1B C1B C2B C3B 0.2(2) . . . . ?
N1B N2B C3B C2B 1.74(19) . . . . ?
B1B N2B C3B C2B 168.53(16) . . . . ?
C1B C2B C3B N2B -1.1(2) . . . . ?
C4B N3B N4B C6B 0.1(2) . . . . ?
Mo1B N3B N4B C6B -176.08(12) . . . . ?
C4B N3B N4B B1B 172.74(16) . . . . ?
Mo1B N3B N4B B1B -3.4(2) . . . . ?
N4B N3B C4B C5B 0.0(2) . . . . ?
Mo1B N3B C4B C5B 175.50(14) . . . . ?
N3B C4B C5B C6B -0.1(2) . . . . ?
N3B N4B C6B C5B -0.1(2) . . . . ?
B1B N4B C6B C5B -172.32(17) . . . . ?
C4B C5B C6B N4B 0.1(2) . . . . ?
C7B N5B N6B C9B 1.23(19) . . . . ?
Mo1B N5B N6B C9B -170.05(12) . . . . ?
C7B N5B N6B B1B 171.44(15) . . . . ?
Mo1B N5B N6B B1B 0.2(2) . . . . ?
N6B N5B C7B C8B -0.4(2) . . . . ?
Mo1B N5B C7B C8B 170.74(12) . . . . ?
N5B C7B C8B C9B -0.5(2) . . . . ?
N5B N6B C9B C8B -1.6(2) . . . . ?
B1B N6B C9B C8B -169.74(17) . . . . ?
C7B C8B C9B N6B 1.3(2) . . . . ?
C3B N2B B1B N4B 142.65(16) . . . . ?
N1B N2B B1B N4B -51.9(2) . . . . ?
C3B N2B B1B N6B -101.56(19) . . . . ?
N1B N2B B1B N6B 63.91(18) . . . . ?
C3B N2B B1B C10B 24.5(2) . . . . ?
N1B N2B B1B C10B -170.03(14) . . . . ?
C6B N4B B1B N2B -130.87(18) . . . . ?
N3B N4B B1B N2B 57.9(2) . . . . ?
C6B N4B B1B N6B 115.38(19) . . . . ?
N3B N4B B1B N6B -55.8(2) . . . . ?
C6B N4B B1B C10B -9.3(2) . . . . ?
N3B N4B B1B C10B 179.51(15) . . . . ?
C9B N6B B1B N2B 106.2(2) . . . . ?
N5B N6B B1B N2B -61.07(17) . . . . ?
C9B N6B B1B N4B -135.87(18) . . . . ?
N5B N6B B1B N4B 56.86(18) . . . . ?
C9B N6B B1B C10B -17.3(3) . . . . ?
N5B N6B B1B C10B 175.42(14) . . . . ?
N2B B1B C10B C15B -152.84(16) . . . . ?
N4B B1B C10B C15B 86.2(2) . . . . ?
N6B B1B C10B C15B -33.3(2) . . . . ?
N2B B1B C10B C11B 38.6(2) . . . . ?
N4B B1B C10B C11B -82.30(19) . . . . ?
N6B B1B C10B C11B 158.23(16) . . . . ?
C15B C10B C11B C12B 2.6(3) . . . . ?
B1B C10B C11B C12B 171.72(17) . . . . ?
C10B C11B C12B F1B 179.27(17) . . . . ?
C10B C11B C12B C13B -1.7(3) . . . . ?
F1B C12B C13B F2B 0.5(3) . . . . ?
C11B C12B C13B F2B -178.50(18) . . . . ?
F1B C12B C13B C14B 178.75(18) . . . . ?
C11B C12B C13B C14B -0.3(3) . . . . ?
F2B C13B C14B F3B 0.5(3) . . . . ?
C12B C13B C14B F3B -177.70(18) . . . . ?
F2B C13B C14B C15B 179.56(18) . . . . ?
C12B C13B C14B C15B 1.4(3) . . . . ?
F3B C14B C15B C10B 178.61(17) . . . . ?
C13B C14B C15B C10B -0.4(3) . . . . ?
C11B C10B C15B C14B -1.5(3) . . . . ?
B1B C10B C15B C14B -170.21(17) . . . . ?
C19B C16B C17B Mo1B 67.45(13) . . . . ?
C18B C16B C17B Mo1B -113.69(18) . . . . ?
C17B C16B C19B Mo1B -67.04(14) . . . . ?
C18B C16B C19B Mo1B 114.09(18) . . . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.079




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

data_22109z
_database_code_depnum_ccdc_archive 'CCDC 2244258'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H19 B F6 Mo N6 O2'
_chemical_formula_sum            'C23 H19 B F6 Mo N6 O2'
_chemical_formula_weight         632.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.6506(4)
_cell_length_b                   13.0055(8)
_cell_length_c                   13.0165(8)
_cell_angle_alpha                107.215(2)
_cell_angle_beta                 108.4390(10)
_cell_angle_gamma                101.553(2)
_cell_volume                     1255.28(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1887
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   0.7210
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64683
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         29.216
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6785
_reflns_number_gt                6396
_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       'APEX3, Bruker'
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Shelxle-(Rev 825)(Hueblsche, C. B., 2011)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.8912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6785
_refine_ls_number_parameters     384
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.81047(16) 0.42816(10) 0.57730(10) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.67437(15) 0.38060(10) 0.47027(10) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.8714(2) 0.53828(13) 0.59822(14) 0.0286(3) Uani 1 1 d . . . . .
H1A H 0.968088 0.591823 0.666327 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7755(2) 0.56465(14) 0.50773(15) 0.0315(4) Uani 1 1 d . . . . .
H2A H 0.791295 0.636896 0.502115 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6527(2) 0.46283(14) 0.42828(14) 0.0262(3) Uani 1 1 d . . . . .
H3A H 0.566500 0.451724 0.355567 0.031 Uiso 1 1 calc R U . . .
N3 N 0.86559(15) 0.21909(10) 0.50520(10) 0.0180(2) Uani 1 1 d . . . . .
N4 N 0.73524(15) 0.19632(10) 0.40082(10) 0.0186(2) Uani 1 1 d . . . . .
C4 C 0.96445(19) 0.15609(13) 0.48049(13) 0.0218(3) Uani 1 1 d . . . . .
H4A H 1.066002 0.156191 0.536959 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8977(2) 0.09084(14) 0.36103(14) 0.0265(3) Uani 1 1 d . . . . .
H5A H 0.942416 0.039092 0.320665 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7519(2) 0.11775(13) 0.31387(13) 0.0249(3) Uani 1 1 d . . . . .
H6A H 0.675658 0.086137 0.233307 0.030 Uiso 1 1 calc R U . . .
N5 N 0.59481(15) 0.22290(11) 0.58846(10) 0.0196(2) Uani 1 1 d . . . . .
N6 N 0.50341(15) 0.19653(10) 0.47159(10) 0.0182(2) Uani 1 1 d . . . . .
C7 C 0.5021(2) 0.14903(14) 0.61723(14) 0.0257(3) Uani 1 1 d . . . . .
H7A H 0.533743 0.148236 0.693776 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3540(2) 0.07384(14) 0.52065(15) 0.0277(3) Uani 1 1 d . . . . .
H8A H 0.267175 0.014127 0.518019 0.033 Uiso 1 1 calc R U . . .
C9 C 0.36094(19) 0.10505(13) 0.42996(14) 0.0236(3) Uani 1 1 d . . . . .
H9A H 0.279167 0.068476 0.350796 0.028 Uiso 1 1 calc R U . . .
B1 B 0.5882(2) 0.24992(14) 0.40257(13) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.45605(18) 0.22686(12) 0.27186(12) 0.0206(3) Uani 1 1 d . . . . .
C11 C 0.27897(18) 0.20604(12) 0.23924(12) 0.0202(3) Uani 1 1 d . . . . .
H11A H 0.231639 0.203962 0.295540 0.024 Uiso 1 1 calc R U . . .
C12 C 0.17005(18) 0.18822(12) 0.12588(12) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.23457(19) 0.19582(13) 0.04286(13) 0.0224(3) Uani 1 1 d . . . . .
H13A H 0.160081 0.182841 -0.034473 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4109(2) 0.22291(15) 0.07573(13) 0.0260(3) Uani 1 1 d . . . . .
C15 C 0.51947(19) 0.23731(14) 0.18729(13) 0.0251(3) Uani 1 1 d . . . . .
H15A H 0.639743 0.254683 0.206863 0.030 Uiso 1 1 calc R U . . .
C16 C -0.02071(19) 0.15599(14) 0.09325(13) 0.0243(3) Uani 1 1 d . . . . .
F1 F -0.08244(14) 0.05699(9) 0.10128(11) 0.0407(3) Uani 1 1 d . . . . .
F2 F -0.06312(14) 0.23069(9) 0.16588(11) 0.0426(3) Uani 1 1 d . . . . .
F3 F -0.10962(14) 0.14389(15) -0.01538(11) 0.0585(4) Uani 1 1 d . . . . .
C17 C 0.4806(5) 0.2433(4) -0.0106(3) 0.0359(6) Uani 0.534(9) 1 d D . P A 1
F4 F 0.4130(7) 0.3048(8) -0.0631(7) 0.106(2) Uani 0.534(9) 1 d D . P A 1
F5 F 0.6473(5) 0.2928(5) 0.0355(6) 0.0557(12) Uani 0.534(9) 1 d D . P A 1
F6 F 0.4492(11) 0.1459(4) -0.0939(5) 0.112(3) Uani 0.534(9) 1 d D . P A 1
C17' C 0.4882(6) 0.2202(4) -0.0157(3) 0.0359(6) Uani 0.466(9) 1 d D . P A 2
F4' F 0.5300(7) 0.1291(4) -0.0536(5) 0.0708(13) Uani 0.466(9) 1 d D . P A 2
F5' F 0.3818(4) 0.2263(7) -0.1091(3) 0.076(2) Uani 0.466(9) 1 d D . P A 2
F6' F 0.6281(7) 0.3070(4) 0.0266(7) 0.077(2) Uani 0.466(9) 1 d D . P A 2
Mo1 Mo 0.88346(2) 0.32145(2) 0.68024(2) 0.01607(4) Uani 1 1 d . . . . .
C18 C 0.94190(19) 0.20441(13) 0.73405(12) 0.0223(3) Uani 1 1 d . . . . .
O1 O 0.97762(17) 0.13286(10) 0.76297(10) 0.0327(3) Uani 1 1 d . . . . .
C19 C 1.1328(2) 0.37706(15) 0.72690(14) 0.0274(3) Uani 1 1 d . . . . .
O2 O 1.27950(16) 0.40520(15) 0.75413(13) 0.0465(4) Uani 1 1 d . . . . .
C20 C 0.8472(2) 0.43637(14) 0.83120(13) 0.0260(3) Uani 1 1 d . . . . .
C21 C 0.8376(2) 0.33469(15) 0.85099(14) 0.0300(3) Uani 1 1 d . . . . .
H21A H 0.723289 0.288926 0.840425 0.036 Uiso 1 1 calc R U . . .
H21B H 0.934542 0.337139 0.918284 0.036 Uiso 1 1 calc R U . . .
C22 C 1.0127(2) 0.49295(14) 0.84350(13) 0.0288(3) Uani 1 1 d . . . . .
H22A H 1.111441 0.496853 0.910631 0.035 Uiso 1 1 calc R U . . .
H22B H 1.027264 0.563568 0.827951 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6976(3) 0.48094(18) 0.80238(17) 0.0409(4) Uani 1 1 d . . . . .
H23A H 0.713300 0.528585 0.758171 0.061 Uiso 1 1 calc R U . . .
H23B H 0.692057 0.526316 0.875307 0.061 Uiso 1 1 calc R U . . .
H23C H 0.590310 0.416873 0.754946 0.061 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.334(2) . ?
N1 N2 1.3675(16) . ?
N1 Mo1 2.2443(12) . ?
N2 C3 1.3561(19) . ?
N2 B1 1.553(2) . ?
C1 C2 1.389(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.372(2) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N3 C4 1.3435(18) . ?
N3 N4 1.3653(16) . ?
N3 Mo1 2.2105(12) . ?
N4 C6 1.3504(18) . ?
N4 B1 1.571(2) . ?
C4 C5 1.388(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N5 C7 1.3418(19) . ?
N5 N6 1.3707(16) . ?
N5 Mo1 2.2869(12) . ?
N6 C9 1.3552(18) . ?
N6 B1 1.5520(19) . ?
C7 C8 1.389(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.371(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
B1 C10 1.619(2) . ?
C10 C11 1.398(2) . ?
C10 C15 1.404(2) . ?
C11 C12 1.3962(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(2) . ?
C12 C16 1.501(2) . ?
C13 C14 1.385(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(2) . ?
C14 C17 1.495(5) . ?
C14 C17' 1.533(5) . ?
C15 H15A 0.9500 . ?
C16 F3 1.3219(18) . ?
C16 F2 1.3382(19) . ?
C16 F1 1.3391(19) . ?
C17 F4 1.306(2) . ?
C17 F5 1.307(2) . ?
C17 F6 1.311(2) . ?
C17' F6' 1.306(2) . ?
C17' F5' 1.308(2) . ?
C17' F4' 1.311(2) . ?
Mo1 C18 1.9439(15) . ?
Mo1 C19 1.9576(16) . ?
Mo1 C20 2.2432(15) . ?
Mo1 C22 2.3309(15) . ?
Mo1 C21 2.3423(15) . ?
C18 O1 1.1627(19) . ?
C19 O2 1.150(2) . ?
C20 C22 1.407(2) . ?
C20 C21 1.412(2) . ?
C20 C23 1.508(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C1 N1 N2 106.20(12) . . ?
C1 N1 Mo1 133.44(10) . . ?
N2 N1 Mo1 120.34(9) . . ?
C3 N2 N1 109.01(12) . . ?
C3 N2 B1 127.34(12) . . ?
N1 N2 B1 122.63(11) . . ?
N1 C1 C2 111.34(14) . . ?
N1 C1 H1A 124.3 . . ?
C2 C1 H1A 124.3 . . ?
C3 C2 C1 104.42(14) . . ?
C3 C2 H2A 127.8 . . ?
C1 C2 H2A 127.8 . . ?
N2 C3 C2 109.01(14) . . ?
N2 C3 H3A 125.5 . . ?
C2 C3 H3A 125.5 . . ?
C4 N3 N4 106.59(11) . . ?
C4 N3 Mo1 127.68(10) . . ?
N4 N3 Mo1 125.21(9) . . ?
C6 N4 N3 109.11(12) . . ?
C6 N4 B1 131.94(12) . . ?
N3 N4 B1 118.47(11) . . ?
N3 C4 C5 110.60(13) . . ?
N3 C4 H4A 124.7 . . ?
C5 C4 H4A 124.7 . . ?
C6 C5 C4 104.73(13) . . ?
C6 C5 H5A 127.6 . . ?
C4 C5 H5A 127.6 . . ?
N4 C6 C5 108.94(13) . . ?
N4 C6 H6A 125.5 . . ?
C5 C6 H6A 125.5 . . ?
C7 N5 N6 105.78(12) . . ?
C7 N5 Mo1 128.14(10) . . ?
N6 N5 Mo1 121.93(8) . . ?
C9 N6 N5 109.32(12) . . ?
C9 N6 B1 129.10(12) . . ?
N5 N6 B1 119.85(11) . . ?
N5 C7 C8 111.28(14) . . ?
N5 C7 H7A 124.4 . . ?
C8 C7 H7A 124.4 . . ?
C9 C8 C7 104.61(13) . . ?
C9 C8 H8A 127.7 . . ?
C7 C8 H8A 127.7 . . ?
N6 C9 C8 108.95(14) . . ?
N6 C9 H9A 125.5 . . ?
C8 C9 H9A 125.5 . . ?
N6 B1 N2 110.91(11) . . ?
N6 B1 N4 103.77(11) . . ?
N2 B1 N4 107.68(11) . . ?
N6 B1 C10 114.07(11) . . ?
N2 B1 C10 107.93(11) . . ?
N4 B1 C10 112.32(11) . . ?
C11 C10 C15 116.28(13) . . ?
C11 C10 B1 123.47(13) . . ?
C15 C10 B1 120.01(13) . . ?
C12 C11 C10 121.56(13) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 121.12(13) . . ?
C13 C12 C16 119.90(13) . . ?
C11 C12 C16 118.94(13) . . ?
C12 C13 C14 118.06(13) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
C13 C14 C15 121.07(14) . . ?
C13 C14 C17 117.38(18) . . ?
C15 C14 C17 121.44(18) . . ?
C13 C14 C17' 120.38(18) . . ?
C15 C14 C17' 117.93(18) . . ?
C14 C15 C10 121.74(14) . . ?
C14 C15 H15A 119.1 . . ?
C10 C15 H15A 119.1 . . ?
F3 C16 F2 108.22(14) . . ?
F3 C16 F1 106.30(14) . . ?
F2 C16 F1 104.37(13) . . ?
F3 C16 C12 113.23(13) . . ?
F2 C16 C12 112.55(13) . . ?
F1 C16 C12 111.60(12) . . ?
F4 C17 F5 106.4(2) . . ?
F4 C17 F6 106.2(2) . . ?
F5 C17 F6 106.2(2) . . ?
F4 C17 C14 114.4(3) . . ?
F5 C17 C14 113.4(4) . . ?
F6 C17 C14 109.7(3) . . ?
F6' C17' F5' 106.5(2) . . ?
F6' C17' F4' 106.4(2) . . ?
F5' C17' F4' 106.0(2) . . ?
F6' C17' C14 110.9(5) . . ?
F5' C17' C14 111.6(3) . . ?
F4' C17' C14 115.0(4) . . ?
C18 Mo1 C19 81.72(7) . . ?
C18 Mo1 N3 88.82(5) . . ?
C19 Mo1 N3 86.97(6) . . ?
C18 Mo1 C20 102.90(6) . . ?
C19 Mo1 C20 102.79(7) . . ?
N3 Mo1 C20 165.61(5) . . ?
C18 Mo1 N1 166.41(5) . . ?
C19 Mo1 N1 97.95(6) . . ?
N3 Mo1 N1 77.60(4) . . ?
C20 Mo1 N1 90.45(5) . . ?
C18 Mo1 N5 93.97(5) . . ?
C19 Mo1 N5 165.96(6) . . ?
N3 Mo1 N5 79.56(4) . . ?
C20 Mo1 N5 91.19(5) . . ?
N1 Mo1 N5 83.10(4) . . ?
C18 Mo1 C22 106.93(6) . . ?
C19 Mo1 C22 68.54(7) . . ?
N3 Mo1 C22 147.92(5) . . ?
C20 Mo1 C22 35.76(6) . . ?
N1 Mo1 C22 85.36(5) . . ?
N5 Mo1 C22 125.44(5) . . ?
C18 Mo1 C21 68.71(6) . . ?
C19 Mo1 C21 107.07(6) . . ?
N3 Mo1 C21 150.76(5) . . ?
C20 Mo1 C21 35.78(6) . . ?
N1 Mo1 C21 123.81(6) . . ?
N5 Mo1 C21 83.47(5) . . ?
C22 Mo1 C21 60.27(6) . . ?
O1 C18 Mo1 177.81(13) . . ?
O2 C19 Mo1 177.08(16) . . ?
C22 C20 C21 112.70(15) . . ?
C22 C20 C23 123.53(16) . . ?
C21 C20 C23 123.77(17) . . ?
C22 C20 Mo1 75.52(9) . . ?
C21 C20 Mo1 75.94(9) . . ?
C23 C20 Mo1 117.36(11) . . ?
C20 C21 Mo1 68.28(8) . . ?
C20 C21 H21A 116.8 . . ?
Mo1 C21 H21A 116.8 . . ?
C20 C21 H21B 116.8 . . ?
Mo1 C21 H21B 116.8 . . ?
H21A C21 H21B 113.9 . . ?
C20 C22 Mo1 68.72(8) . . ?
C20 C22 H22A 116.8 . . ?
Mo1 C22 H22A 116.8 . . ?
C20 C22 H22B 116.8 . . ?
Mo1 C22 H22B 116.8 . . ?
H22A C22 H22B 113.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 -0.89(17) . . . . ?
Mo1 N1 N2 C3 177.73(10) . . . . ?
C1 N1 N2 B1 168.35(13) . . . . ?
Mo1 N1 N2 B1 -13.02(17) . . . . ?
N2 N1 C1 C2 1.21(19) . . . . ?
Mo1 N1 C1 C2 -177.16(12) . . . . ?
N1 C1 C2 C3 -1.0(2) . . . . ?
N1 N2 C3 C2 0.26(18) . . . . ?
B1 N2 C3 C2 -168.34(14) . . . . ?
C1 C2 C3 N2 0.5(2) . . . . ?
C4 N3 N4 C6 1.73(16) . . . . ?
Mo1 N3 N4 C6 -170.60(10) . . . . ?
C4 N3 N4 B1 174.76(12) . . . . ?
Mo1 N3 N4 B1 2.43(17) . . . . ?
N4 N3 C4 C5 -1.11(16) . . . . ?
Mo1 N3 C4 C5 170.96(10) . . . . ?
N3 C4 C5 C6 0.09(18) . . . . ?
N3 N4 C6 C5 -1.71(17) . . . . ?
B1 N4 C6 C5 -173.46(14) . . . . ?
C4 C5 C6 N4 0.99(18) . . . . ?
C7 N5 N6 C9 -2.30(16) . . . . ?
Mo1 N5 N6 C9 156.50(10) . . . . ?
C7 N5 N6 B1 -168.62(13) . . . . ?
Mo1 N5 N6 B1 -9.82(16) . . . . ?
N6 N5 C7 C8 1.14(18) . . . . ?
Mo1 N5 C7 C8 -155.89(11) . . . . ?
N5 C7 C8 C9 0.41(19) . . . . ?
N5 N6 C9 C8 2.64(17) . . . . ?
B1 N6 C9 C8 167.31(14) . . . . ?
C7 C8 C9 N6 -1.84(18) . . . . ?
C9 N6 B1 N2 147.98(14) . . . . ?
N5 N6 B1 N2 -48.74(16) . . . . ?
C9 N6 B1 N4 -96.66(16) . . . . ?
N5 N6 B1 N4 66.62(15) . . . . ?
C9 N6 B1 C10 25.9(2) . . . . ?
N5 N6 B1 C10 -170.86(12) . . . . ?
C3 N2 B1 N6 -128.83(15) . . . . ?
N1 N2 B1 N6 63.99(16) . . . . ?
C3 N2 B1 N4 118.26(15) . . . . ?
N1 N2 B1 N4 -48.92(16) . . . . ?
C3 N2 B1 C10 -3.20(19) . . . . ?
N1 N2 B1 C10 -170.38(12) . . . . ?
C6 N4 B1 N6 108.24(16) . . . . ?
N3 N4 B1 N6 -62.90(15) . . . . ?
C6 N4 B1 N2 -134.13(15) . . . . ?
N3 N4 B1 N2 54.74(15) . . . . ?
C6 N4 B1 C10 -15.4(2) . . . . ?
N3 N4 B1 C10 173.42(12) . . . . ?
N6 B1 C10 C11 25.9(2) . . . . ?
N2 B1 C10 C11 -97.84(16) . . . . ?
N4 B1 C10 C11 143.62(14) . . . . ?
N6 B1 C10 C15 -159.90(14) . . . . ?
N2 B1 C10 C15 76.36(17) . . . . ?
N4 B1 C10 C15 -42.18(19) . . . . ?
C15 C10 C11 C12 4.6(2) . . . . ?
B1 C10 C11 C12 179.04(13) . . . . ?
C10 C11 C12 C13 -3.1(2) . . . . ?
C10 C11 C12 C16 174.59(14) . . . . ?
C11 C12 C13 C14 -0.7(2) . . . . ?
C16 C12 C13 C14 -178.35(14) . . . . ?
C12 C13 C14 C15 2.7(2) . . . . ?
C12 C13 C14 C17 -173.5(2) . . . . ?
C12 C13 C14 C17' 173.5(3) . . . . ?
C13 C14 C15 C10 -1.0(3) . . . . ?
C17 C14 C15 C10 175.0(2) . . . . ?
C17' C14 C15 C10 -172.0(3) . . . . ?
C11 C10 C15 C14 -2.6(2) . . . . ?
B1 C10 C15 C14 -177.25(15) . . . . ?
C13 C12 C16 F3 -3.7(2) . . . . ?
C11 C12 C16 F3 178.64(15) . . . . ?
C13 C12 C16 F2 -126.79(15) . . . . ?
C11 C12 C16 F2 55.50(19) . . . . ?
C13 C12 C16 F1 116.24(16) . . . . ?
C11 C12 C16 F1 -61.47(18) . . . . ?
C13 C14 C17 F4 43.0(4) . . . . ?
C15 C14 C17 F4 -133.1(5) . . . . ?
C13 C14 C17 F5 165.4(4) . . . . ?
C15 C14 C17 F5 -10.8(5) . . . . ?
C13 C14 C17 F6 -76.1(4) . . . . ?
C15 C14 C17 F6 107.8(5) . . . . ?
C13 C14 C17' F6' 138.6(3) . . . . ?
C15 C14 C17' F6' -50.3(4) . . . . ?
C13 C14 C17' F5' 20.0(4) . . . . ?
C15 C14 C17' F5' -168.8(4) . . . . ?
C13 C14 C17' F4' -100.7(3) . . . . ?
C15 C14 C17' F4' 70.4(4) . . . . ?
C22 C20 C21 Mo1 -67.42(11) . . . . ?
C23 C20 C21 Mo1 113.74(15) . . . . ?
C21 C20 C22 Mo1 67.68(11) . . . . ?
C23 C20 C22 Mo1 -113.47(15) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.059



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

data_22105z
_database_code_depnum_ccdc_archive 'CCDC 2244257'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22105z
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 B2 Cu F6 N12'
_chemical_formula_sum            'C30 H22 B2 Cu F6 N12'
_chemical_formula_weight         749.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.5103(7)
_cell_length_b                   14.6077(13)
_cell_length_c                   21.4716(19)
_cell_angle_alpha                91.514(3)
_cell_angle_beta                 92.467(3)
_cell_angle_gamma                102.182(3)
_cell_volume                     3217.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2792
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      30.28

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   0.5259
_exptl_transmission_factor_max   0.5645
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127609
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19685
_reflns_number_gt                15391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+1.7871P] 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         19685
_refine_ls_number_parameters     919
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
N1A N 0.52515(14) 0.33466(10) 0.81508(7) 0.0265(3) Uani 1 1 d . . . . .
N2A N 0.63421(13) 0.35063(10) 0.85368(6) 0.0239(3) Uani 1 1 d . . . . .
C1A C 0.43919(18) 0.37617(13) 0.84233(10) 0.0352(4) Uani 1 1 d . . . . .
H1A H 0.354640 0.376989 0.825151 0.042 Uiso 1 1 calc R U . . .
C2A C 0.4909(2) 0.41791(15) 0.89927(10) 0.0396(5) Uani 1 1 d . . . . .
H2A H 0.450363 0.451896 0.927955 0.048 Uiso 1 1 calc R U . . .
C3A C 0.61329(18) 0.39929(14) 0.90498(9) 0.0326(4) Uani 1 1 d . . . . .
H3A H 0.673593 0.417739 0.939563 0.039 Uiso 1 1 calc R U . . .
N3A N 0.60584(14) 0.14848(10) 0.80057(7) 0.0264(3) Uani 1 1 d . . . . .
N4A N 0.69338(13) 0.19481(10) 0.84587(6) 0.0231(3) Uani 1 1 d . . . . .
C4A C 0.55860(18) 0.06396(12) 0.82213(9) 0.0306(4) Uani 1 1 d . . . . .
H4A H 0.496560 0.016277 0.799884 0.037 Uiso 1 1 calc R U . . .
C5A C 0.61199(19) 0.05462(14) 0.88151(9) 0.0352(4) Uani 1 1 d . . . . .
H5A H 0.594787 0.001539 0.906880 0.042 Uiso 1 1 calc R U . . .
C6A C 0.69530(18) 0.13961(13) 0.89516(8) 0.0302(4) Uani 1 1 d . . . . .
H6A H 0.745858 0.156625 0.933050 0.036 Uiso 1 1 calc R U . . .
N5A N 0.68644(14) 0.30654(11) 0.72216(7) 0.0272(3) Uani 1 1 d . . . . .
N6A N 0.78036(13) 0.31804(10) 0.76930(6) 0.0231(3) Uani 1 1 d . . . . .
C7A C 0.7468(2) 0.32611(13) 0.66908(8) 0.0327(4) Uani 1 1 d . . . . .
H7A H 0.704143 0.324117 0.628991 0.039 Uiso 1 1 calc R U . . .
C8A C 0.88085(19) 0.34978(13) 0.68102(9) 0.0332(4) Uani 1 1 d . . . . .
H8A H 0.946243 0.366576 0.651720 0.040 Uiso 1 1 calc R U . . .
C9A C 0.89833(17) 0.34358(12) 0.74463(9) 0.0282(3) Uani 1 1 d . . . . .
H9A H 0.979954 0.355342 0.767438 0.034 Uiso 1 1 calc R U . . .
B1A B 0.74796(17) 0.30121(13) 0.83897(8) 0.0215(3) Uani 1 1 d . . . . .
C10A C 0.87733(16) 0.34564(12) 0.88174(8) 0.0234(3) Uani 1 1 d . . . . .
C11A C 0.91272(17) 0.44343(12) 0.89077(8) 0.0281(3) Uani 1 1 d . . . . .
H11A H 0.857684 0.481527 0.873986 0.034 Uiso 1 1 calc R U . . .
C12A C 1.02683(17) 0.48462(13) 0.92382(9) 0.0300(4) Uani 1 1 d . . . . .
F1A F 1.06106(12) 0.57853(8) 0.93200(6) 0.0428(3) Uani 1 1 d . . . . .
C13A C 1.10990(17) 0.43165(14) 0.94801(8) 0.0319(4) Uani 1 1 d . . . . .
F2A F 1.22179(11) 0.47281(10) 0.97934(6) 0.0460(3) Uani 1 1 d . . . . .
C14A C 1.07715(17) 0.33604(14) 0.93815(9) 0.0312(4) Uani 1 1 d . . . . .
F3A F 1.15996(12) 0.28462(9) 0.96105(6) 0.0470(3) Uani 1 1 d . . . . .
C15A C 0.96334(17) 0.29294(13) 0.90558(8) 0.0276(3) Uani 1 1 d . . . . .
H15A H 0.943330 0.226727 0.899327 0.033 Uiso 1 1 calc R U . . .
Cu1A Cu 0.50722(2) 0.24332(2) 0.74234(2) 0.02129(5) Uani 1 1 d . . . . .
N7A N 0.47892(13) 0.16553(10) 0.66352(6) 0.0227(3) Uani 1 1 d . . . . .
N8A N 0.36829(13) 0.15319(9) 0.62639(6) 0.0207(3) Uani 1 1 d . . . . .
C16A C 0.55679(18) 0.11624(13) 0.63718(9) 0.0305(4) Uani 1 1 d . . . . .
H16A H 0.640596 0.111960 0.653646 0.037 Uiso 1 1 calc R U . . .
C17A C 0.49751(19) 0.07200(14) 0.58209(9) 0.0355(4) Uani 1 1 d . . . . .
H17A H 0.531526 0.032707 0.554212 0.043 Uiso 1 1 calc R U . . .
C18A C 0.37881(18) 0.09749(12) 0.57669(8) 0.0287(4) Uani 1 1 d . . . . .
H18A H 0.315027 0.078927 0.543504 0.034 Uiso 1 1 calc R U . . .
N9A N 0.31964(14) 0.19790(10) 0.75782(6) 0.0236(3) Uani 1 1 d . . . . .
N10A N 0.22562(13) 0.18929(9) 0.71104(6) 0.0211(3) Uani 1 1 d . . . . .
C19A C 0.25903(19) 0.17546(12) 0.81043(8) 0.0297(4) Uani 1 1 d . . . . .
H19A H 0.301624 0.174949 0.850310 0.036 Uiso 1 1 calc R U . . .
C20A C 0.12528(19) 0.15304(13) 0.79863(9) 0.0325(4) Uani 1 1 d . . . . .
H20A H 0.059881 0.134869 0.827749 0.039 Uiso 1 1 calc R U . . .
C21A C 0.10794(17) 0.16287(12) 0.73539(8) 0.0272(3) Uani 1 1 d . . . . .
H21A H 0.026334 0.152692 0.712640 0.033 Uiso 1 1 calc R U . . .
N11A N 0.32687(13) 0.31275(9) 0.63949(6) 0.0214(3) Uani 1 1 d . . . . .
N12A N 0.29555(18) 0.38478(12) 0.67286(9) 0.0401(4) Uani 1 1 d . . . . .
C22A C 0.3684(2) 0.46603(13) 0.65065(10) 0.0375(4) Uani 1 1 d . . . . .
H22A H 0.369086 0.528372 0.664652 0.045 Uiso 1 1 calc R U . . .
C23A C 0.4407(2) 0.43851(14) 0.60376(11) 0.0401(5) Uani 1 1 d . . . . .
H23A H 0.500109 0.480193 0.580076 0.048 Uiso 1 1 calc R U . . .
C24A C 0.41503(16) 0.34518(11) 0.59656(8) 0.0254(3) Uani 1 1 d . . . . .
H24A H 0.451043 0.308955 0.567403 0.031 Uiso 1 1 calc R U . . .
B2A B 0.26225(17) 0.20825(12) 0.64216(8) 0.0201(3) Uani 1 1 d . . . . .
C25A C 0.13152(15) 0.17608(11) 0.59834(7) 0.0221(3) Uani 1 1 d . . . . .
C26A C 0.06576(17) 0.08194(12) 0.59208(8) 0.0268(3) Uani 1 1 d . . . . .
H26A H 0.103002 0.034786 0.610710 0.032 Uiso 1 1 calc R U . . .
C27A C -0.05238(17) 0.05749(13) 0.55912(9) 0.0304(4) Uani 1 1 d . . . . .
F4A F -0.11592(12) -0.03300(8) 0.55257(6) 0.0427(3) Uani 1 1 d . . . . .
C28A C -0.11023(17) 0.12425(15) 0.53226(8) 0.0323(4) Uani 1 1 d . . . . .
F5A F -0.22610(11) 0.09885(10) 0.50038(6) 0.0474(3) Uani 1 1 d . . . . .
C29A C -0.04717(17) 0.21644(14) 0.53893(8) 0.0293(4) Uani 1 1 d . . . . .
F6A F -0.10630(12) 0.28148(9) 0.51460(6) 0.0442(3) Uani 1 1 d . . . . .
C30A C 0.07277(16) 0.24310(12) 0.57067(8) 0.0248(3) Uani 1 1 d . . . . .
H30A H 0.115408 0.307347 0.573669 0.030 Uiso 1 1 calc R U . . .
N1B N 0.52735(13) 0.78938(10) 0.84618(7) 0.0249(3) Uani 1 1 d . . . . .
N2B N 0.65149(13) 0.80502(10) 0.87191(6) 0.0225(3) Uani 1 1 d . . . . .
C1B C 0.44793(17) 0.79044(13) 0.89292(9) 0.0315(4) Uani 1 1 d . . . . .
H1B H 0.355784 0.781314 0.888170 0.038 Uiso 1 1 calc R U . . .
C2B C 0.51947(19) 0.80680(15) 0.94949(9) 0.0371(4) Uani 1 1 d . . . . .
H2B H 0.487085 0.811125 0.989848 0.045 Uiso 1 1 calc R U . . .
C3B C 0.64765(18) 0.81542(13) 0.93449(8) 0.0295(4) Uani 1 1 d . . . . .
H3B H 0.720899 0.826750 0.963297 0.035 Uiso 1 1 calc R U . . .
N3B N 0.64536(13) 0.65726(10) 0.78168(8) 0.0287(3) Uani 1 1 d . . . . .
N4B N 0.76525(12) 0.70969(10) 0.80124(7) 0.0226(3) Uani 1 1 d . . . . .
C4B C 0.66769(17) 0.58328(13) 0.74994(9) 0.0311(4) Uani 1 1 d . . . . .
H4B H 0.601535 0.534249 0.731621 0.037 Uiso 1 1 calc R U . . .
C5B C 0.80088(17) 0.58719(14) 0.74711(9) 0.0329(4) Uani 1 1 d . . . . .
H5B H 0.842102 0.543198 0.727194 0.040 Uiso 1 1 calc R U . . .
C6B C 0.85970(16) 0.66885(13) 0.77952(8) 0.0284(4) Uani 1 1 d . . . . .
H6B H 0.950912 0.692482 0.785605 0.034 Uiso 1 1 calc R U . . .
N5B N 0.64424(13) 0.85598(10) 0.73957(7) 0.0248(3) Uani 1 1 d . . . . .
N6B N 0.75711(12) 0.87327(10) 0.77559(6) 0.0220(3) Uani 1 1 d . . . . .
C7B C 0.66112(17) 0.91543(13) 0.69302(9) 0.0309(4) Uani 1 1 d . . . . .
H7B H 0.596989 0.919165 0.661181 0.037 Uiso 1 1 calc R U . . .
C8B C 0.78632(18) 0.97118(14) 0.69789(9) 0.0319(4) Uani 1 1 d . . . . .
H8B H 0.823650 1.019263 0.671109 0.038 Uiso 1 1 calc R U . . .
C9B C 0.84408(17) 0.94131(13) 0.75004(8) 0.0279(3) Uani 1 1 d . . . . .
H9B H 0.931220 0.964863 0.765519 0.033 Uiso 1 1 calc R U . . .
B1B B 0.77151(17) 0.80841(13) 0.83118(9) 0.0210(3) Uani 1 1 d . . . . .
C10B C 0.90205(15) 0.85102(12) 0.87371(8) 0.0225(3) Uani 1 1 d . . . . .
C11B C 0.93160(16) 0.94724(12) 0.88977(8) 0.0250(3) Uani 1 1 d . . . . .
H11B H 0.874956 0.985848 0.875422 0.030 Uiso 1 1 calc R U . . .
C12B C 1.04203(17) 0.98625(12) 0.92617(8) 0.0261(3) Uani 1 1 d . . . . .
F1B F 1.07148(12) 1.07934(7) 0.94051(5) 0.0365(3) Uani 1 1 d . . . . .
C13B C 1.12542(16) 0.93229(13) 0.94896(8) 0.0267(3) Uani 1 1 d . . . . .
F2B F 1.23279(11) 0.97116(9) 0.98394(5) 0.0398(3) Uani 1 1 d . . . . .
C14B C 1.09385(16) 0.83722(13) 0.93536(8) 0.0251(3) Uani 1 1 d . . . . .
F3B F 1.17349(10) 0.78395(8) 0.95914(5) 0.0340(2) Uani 1 1 d . . . . .
C15B C 0.98459(16) 0.79621(12) 0.89865(8) 0.0237(3) Uani 1 1 d . . . . .
H15B H 0.965374 0.730421 0.890282 0.028 Uiso 1 1 calc R U . . .
Cu1B Cu 0.49901(2) 0.74843(2) 0.75696(2) 0.02128(5) Uani 1 1 d . . . . .
N7B N 0.46011(13) 0.72184(10) 0.66638(7) 0.0252(3) Uani 1 1 d . . . . .
N8B N 0.33696(13) 0.70255(10) 0.63942(6) 0.0218(3) Uani 1 1 d . . . . .
C16B C 0.54099(18) 0.71569(14) 0.62080(9) 0.0335(4) Uani 1 1 d . . . . .
H16B H 0.633000 0.724964 0.626604 0.040 Uiso 1 1 calc R U . . .
C17B C 0.47238(19) 0.69398(15) 0.56401(9) 0.0368(4) Uani 1 1 d . . . . .
H17B H 0.506419 0.686357 0.524383 0.044 Uiso 1 1 calc R U . . .
C18B C 0.34370(18) 0.68589(13) 0.57774(8) 0.0286(3) Uani 1 1 d . . . . .
H18B H 0.271386 0.670969 0.548449 0.034 Uiso 1 1 calc R U . . .
N9B N 0.34201(13) 0.65143(10) 0.77228(7) 0.0232(3) Uani 1 1 d . . . . .
N10B N 0.23080(12) 0.63532(9) 0.73507(6) 0.0203(3) Uani 1 1 d . . . . .
C19B C 0.32917(16) 0.58330(12) 0.81331(8) 0.0266(3) Uani 1 1 d . . . . .
H19B H 0.392833 0.577276 0.844823 0.032 Uiso 1 1 calc R U . . .
C20B C 0.20832(16) 0.52236(12) 0.80293(8) 0.0268(3) Uani 1 1 d . . . . .
H20B H 0.174301 0.467778 0.825007 0.032 Uiso 1 1 calc R U . . .
C21B C 0.14907(15) 0.55842(11) 0.75378(8) 0.0232(3) Uani 1 1 d . . . . .
H21B H 0.064217 0.533135 0.735947 0.028 Uiso 1 1 calc R U . . .
N11B N 0.23552(13) 0.80108(9) 0.71020(6) 0.0210(3) Uani 1 1 d . . . . .
N12B N 0.18061(14) 0.81493(10) 0.76495(7) 0.0260(3) Uani 1 1 d . . . . .
C22B C 0.19776(17) 0.90759(12) 0.77249(9) 0.0289(4) Uani 1 1 d . . . . .
H22B H 0.169723 0.938158 0.807324 0.035 Uiso 1 1 calc R U . . .
C23B C 0.26177(17) 0.95446(12) 0.72321(9) 0.0298(4) Uani 1 1 d . . . . .
H23B H 0.284820 1.020129 0.717821 0.036 Uiso 1 1 calc R U . . .
C24B C 0.28387(16) 0.88380(11) 0.68419(8) 0.0251(3) Uani 1 1 d . . . . .
H24B H 0.325708 0.891703 0.645755 0.030 Uiso 1 1 calc R U . . .
B2B B 0.21863(17) 0.70161(12) 0.68083(9) 0.0203(3) Uani 1 1 d . . . . .
C25B C 0.08473(15) 0.66880(11) 0.63969(8) 0.0221(3) Uani 1 1 d . . . . .
C26B C 0.04721(17) 0.57895(12) 0.61168(8) 0.0272(3) Uani 1 1 d . . . . .
H26B H 0.100655 0.534641 0.617653 0.033 Uiso 1 1 calc R U . . .
C27B C -0.06709(19) 0.55464(13) 0.57546(9) 0.0323(4) Uani 1 1 d . . . . .
F4B F -0.10409(13) 0.46757(9) 0.54872(6) 0.0473(3) Uani 1 1 d . . . . .
C28B C -0.14593(17) 0.61744(16) 0.56446(9) 0.0356(4) Uani 1 1 d . . . . .
F5B F -0.25574(12) 0.59253(11) 0.52827(6) 0.0530(4) Uani 1 1 d . . . . .
C29B C -0.10761(16) 0.70633(14) 0.59048(9) 0.0313(4) Uani 1 1 d . . . . .
F6B F -0.18157(11) 0.76902(10) 0.57755(6) 0.0450(3) Uani 1 1 d . . . . .
C30B C 0.00448(16) 0.73242(12) 0.62824(8) 0.0259(3) Uani 1 1 d . . . . .
H30B H 0.027380 0.793931 0.646593 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C1A 1.336(2) . ?
N1A N2A 1.3602(18) . ?
N1A Cu1A 2.0034(14) . ?
N2A C3A 1.346(2) . ?
N2A B1A 1.560(2) . ?
C1A C2A 1.387(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.371(3) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
N3A C4A 1.333(2) . ?
N3A N4A 1.3697(18) . ?
N3A Cu1A 2.2679(14) . ?
N4A C6A 1.349(2) . ?
N4A B1A 1.552(2) . ?
C4A C5A 1.392(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N5A C7A 1.336(2) . ?
N5A N6A 1.3645(19) . ?
N5A Cu1A 1.9865(15) . ?
N6A C9A 1.352(2) . ?
N6A B1A 1.563(2) . ?
C7A C8A 1.389(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.378(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
B1A C10A 1.613(2) . ?
C10A C15A 1.395(2) . ?
C10A C11A 1.404(2) . ?
C11A C12A 1.380(2) . ?
C11A H11A 0.9500 . ?
C12A F1A 1.347(2) . ?
C12A C13A 1.378(3) . ?
C13A F2A 1.3450(19) . ?
C13A C14A 1.374(3) . ?
C14A F3A 1.350(2) . ?
C14A C15A 1.380(2) . ?
C15A H15A 0.9500 . ?
Cu1A N9A 1.9884(15) . ?
Cu1A N7A 1.9891(14) . ?
N7A C16A 1.332(2) . ?
N7A N8A 1.3580(18) . ?
N8A C18A 1.347(2) . ?
N8A B2A 1.549(2) . ?
C16A C17A 1.390(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.376(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
N9A C19A 1.335(2) . ?
N9A N10A 1.3625(18) . ?
N10A C21A 1.348(2) . ?
N10A B2A 1.561(2) . ?
C19A C20A 1.385(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.378(3) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
N11A C24A 1.358(2) . ?
N11A N12A 1.362(2) . ?
N11A B2A 1.538(2) . ?
N12A C22A 1.379(3) . ?
C22A C23A 1.388(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.336(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
B2A C25A 1.608(2) . ?
C25A C30A 1.395(2) . ?
C25A C26A 1.403(2) . ?
C26A C27A 1.376(2) . ?
C26A H26A 0.9500 . ?
C27A F4A 1.350(2) . ?
C27A C28A 1.380(3) . ?
C28A F5A 1.3466(19) . ?
C28A C29A 1.371(3) . ?
C29A F6A 1.345(2) . ?
C29A C30A 1.382(2) . ?
C30A H30A 0.9500 . ?
N1B C1B 1.334(2) . ?
N1B N2B 1.3657(18) . ?
N1B Cu1B 1.9830(15) . ?
N2B C3B 1.351(2) . ?
N2B B1B 1.559(2) . ?
C1B C2B 1.389(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.379(3) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
N3B C4B 1.330(2) . ?
N3B N4B 1.3714(18) . ?
N3B Cu1B 2.2920(15) . ?
N4B C6B 1.354(2) . ?
N4B B1B 1.551(2) . ?
C4B C5B 1.393(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.377(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N5B C7B 1.334(2) . ?
N5B N6B 1.3615(18) . ?
N5B Cu1B 2.0014(14) . ?
N6B C9B 1.346(2) . ?
N6B B1B 1.565(2) . ?
C7B C8B 1.392(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.375(2) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
B1B C10B 1.614(2) . ?
C10B C15B 1.399(2) . ?
C10B C11B 1.404(2) . ?
C11B C12B 1.379(2) . ?
C11B H11B 0.9500 . ?
C12B F1B 1.3535(19) . ?
C12B C13B 1.380(3) . ?
C13B F2B 1.3394(18) . ?
C13B C14B 1.378(2) . ?
C14B F3B 1.3513(19) . ?
C14B C15B 1.380(2) . ?
C15B H15B 0.9500 . ?
Cu1B N9B 1.9807(14) . ?
Cu1B N7B 1.9812(15) . ?
N7B C16B 1.337(2) . ?
N7B N8B 1.3648(18) . ?
N8B C18B 1.348(2) . ?
N8B B2B 1.558(2) . ?
C16B C17B 1.384(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.378(3) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
N9B C19B 1.336(2) . ?
N9B N10B 1.3613(18) . ?
N10B C21B 1.344(2) . ?
N10B B2B 1.552(2) . ?
C19B C20B 1.394(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.375(2) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
N11B C24B 1.353(2) . ?
N11B N12B 1.3605(19) . ?
N11B B2B 1.541(2) . ?
N12B C22B 1.332(2) . ?
C22B C23B 1.395(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.376(2) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
B2B C25B 1.605(2) . ?
C25B C26B 1.400(2) . ?
C25B C30B 1.400(2) . ?
C26B C27B 1.378(2) . ?
C26B H26B 0.9500 . ?
C27B F4B 1.353(2) . ?
C27B C28B 1.378(3) . ?
C28B F5B 1.341(2) . ?
C28B C29B 1.372(3) . ?
C29B F6B 1.347(2) . ?
C29B C30B 1.379(2) . ?
C30B H30B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1A N2A 106.79(14) . . ?
C1A N1A Cu1A 132.07(12) . . ?
N2A N1A Cu1A 120.11(10) . . ?
C3A N2A N1A 109.02(14) . . ?
C3A N2A B1A 130.69(14) . . ?
N1A N2A B1A 119.54(13) . . ?
N1A C1A C2A 110.40(16) . . ?
N1A C1A H1A 124.8 . . ?
C2A C1A H1A 124.8 . . ?
C3A C2A C1A 104.75(16) . . ?
C3A C2A H2A 127.6 . . ?
C1A C2A H2A 127.6 . . ?
N2A C3A C2A 109.00(16) . . ?
N2A C3A H3A 125.5 . . ?
C2A C3A H3A 125.5 . . ?
C4A N3A N4A 106.07(14) . . ?
C4A N3A Cu1A 130.51(12) . . ?
N4A N3A Cu1A 114.21(10) . . ?
C6A N4A N3A 109.44(14) . . ?
C6A N4A B1A 131.21(14) . . ?
N3A N4A B1A 117.94(13) . . ?
N3A C4A C5A 111.20(16) . . ?
N3A C4A H4A 124.4 . . ?
C5A C4A H4A 124.4 . . ?
C6A C5A C4A 104.45(16) . . ?
C6A C5A H5A 127.8 . . ?
C4A C5A H5A 127.8 . . ?
N4A C6A C5A 108.79(15) . . ?
N4A C6A H6A 125.6 . . ?
C5A C6A H6A 125.6 . . ?
C7A N5A N6A 107.34(15) . . ?
C7A N5A Cu1A 134.19(13) . . ?
N6A N5A Cu1A 117.00(11) . . ?
C9A N6A N5A 108.64(14) . . ?
C9A N6A B1A 128.69(14) . . ?
N5A N6A B1A 122.66(13) . . ?
N5A C7A C8A 110.15(16) . . ?
N5A C7A H7A 124.9 . . ?
C8A C7A H7A 124.9 . . ?
C9A C8A C7A 104.97(16) . . ?
C9A C8A H8A 127.5 . . ?
C7A C8A H8A 127.5 . . ?
N6A C9A C8A 108.90(16) . . ?
N6A C9A H9A 125.6 . . ?
C8A C9A H9A 125.6 . . ?
N4A B1A N2A 106.02(13) . . ?
N4A B1A N6A 108.24(13) . . ?
N2A B1A N6A 107.85(13) . . ?
N4A B1A C10A 115.52(13) . . ?
N2A B1A C10A 111.06(13) . . ?
N6A B1A C10A 107.90(13) . . ?
C15A C10A C11A 117.60(15) . . ?
C15A C10A B1A 123.46(15) . . ?
C11A C10A B1A 118.65(15) . . ?
C12A C11A C10A 120.49(17) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
F1A C12A C13A 118.30(16) . . ?
F1A C12A C11A 120.37(17) . . ?
C13A C12A C11A 121.32(17) . . ?
F2A C13A C14A 120.84(18) . . ?
F2A C13A C12A 120.71(17) . . ?
C14A C13A C12A 118.44(16) . . ?
F3A C14A C13A 118.19(16) . . ?
F3A C14A C15A 120.32(17) . . ?
C13A C14A C15A 121.49(17) . . ?
C14A C15A C10A 120.63(17) . . ?
C14A C15A H15A 119.7 . . ?
C10A C15A H15A 119.7 . . ?
N5A Cu1A N9A 171.07(6) . . ?
N5A Cu1A N7A 93.00(6) . . ?
N9A Cu1A N7A 88.49(6) . . ?
N5A Cu1A N1A 87.15(6) . . ?
N9A Cu1A N1A 90.15(6) . . ?
N7A Cu1A N1A 172.03(6) . . ?
N5A Cu1A N3A 85.52(6) . . ?
N9A Cu1A N3A 103.01(6) . . ?
N7A Cu1A N3A 97.91(5) . . ?
N1A Cu1A N3A 90.05(6) . . ?
C16A N7A N8A 107.18(13) . . ?
C16A N7A Cu1A 129.52(12) . . ?
N8A N7A Cu1A 123.29(10) . . ?
C18A N8A N7A 109.20(13) . . ?
C18A N8A B2A 131.09(14) . . ?
N7A N8A B2A 119.41(12) . . ?
N7A C16A C17A 110.08(16) . . ?
N7A C16A H16A 125.0 . . ?
C17A C16A H16A 125.0 . . ?
C18A C17A C16A 105.02(16) . . ?
C18A C17A H17A 127.5 . . ?
C16A C17A H17A 127.5 . . ?
N8A C18A C17A 108.51(15) . . ?
N8A C18A H18A 125.7 . . ?
C17A C18A H18A 125.7 . . ?
C19A N9A N10A 107.05(14) . . ?
C19A N9A Cu1A 131.26(12) . . ?
N10A N9A Cu1A 121.60(10) . . ?
C21A N10A N9A 108.83(14) . . ?
C21A N10A B2A 130.21(14) . . ?
N9A N10A B2A 120.95(13) . . ?
N9A C19A C20A 110.40(16) . . ?
N9A C19A H19A 124.8 . . ?
C20A C19A H19A 124.8 . . ?
C21A C20A C19A 104.82(16) . . ?
C21A C20A H20A 127.6 . . ?
C19A C20A H20A 127.6 . . ?
N10A C21A C20A 108.89(16) . . ?
N10A C21A H21A 125.6 . . ?
C20A C21A H21A 125.6 . . ?
C24A N11A N12A 111.07(15) . . ?
C24A N11A B2A 121.98(13) . . ?
N12A N11A B2A 126.56(15) . . ?
N11A N12A C22A 106.33(17) . . ?
N12A C22A C23A 106.23(16) . . ?
N12A C22A H22A 126.9 . . ?
C23A C22A H22A 126.9 . . ?
C24A C23A C22A 110.52(18) . . ?
C24A C23A H23A 124.7 . . ?
C22A C23A H23A 124.7 . . ?
C23A C24A N11A 105.84(16) . . ?
C23A C24A H24A 127.1 . . ?
N11A C24A H24A 127.1 . . ?
N11A B2A N8A 106.33(13) . . ?
N11A B2A N10A 107.19(12) . . ?
N8A B2A N10A 108.18(13) . . ?
N11A B2A C25A 114.49(13) . . ?
N8A B2A C25A 112.57(13) . . ?
N10A B2A C25A 107.80(13) . . ?
C30A C25A C26A 117.89(15) . . ?
C30A C25A B2A 120.13(14) . . ?
C26A C25A B2A 121.63(14) . . ?
C27A C26A C25A 120.40(17) . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
F4A C27A C26A 120.76(18) . . ?
F4A C27A C28A 117.88(16) . . ?
C26A C27A C28A 121.36(17) . . ?
F5A C28A C29A 121.13(18) . . ?
F5A C28A C27A 120.41(18) . . ?
C29A C28A C27A 118.46(16) . . ?
F6A C29A C28A 118.17(16) . . ?
F6A C29A C30A 120.24(17) . . ?
C28A C29A C30A 121.58(17) . . ?
C29A C30A C25A 120.29(16) . . ?
C29A C30A H30A 119.9 . . ?
C25A C30A H30A 119.9 . . ?
C1B N1B N2B 107.17(14) . . ?
C1B N1B Cu1B 133.66(12) . . ?
N2B N1B Cu1B 117.96(10) . . ?
C3B N2B N1B 108.96(14) . . ?
C3B N2B B1B 129.20(14) . . ?
N1B N2B B1B 121.84(13) . . ?
N1B C1B C2B 110.17(16) . . ?
N1B C1B H1B 124.9 . . ?
C2B C1B H1B 124.9 . . ?
C3B C2B C1B 105.19(17) . . ?
C3B C2B H2B 127.4 . . ?
C1B C2B H2B 127.4 . . ?
N2B C3B C2B 108.51(16) . . ?
N2B C3B H3B 125.7 . . ?
C2B C3B H3B 125.7 . . ?
C4B N3B N4B 106.24(14) . . ?
C4B N3B Cu1B 128.22(12) . . ?
N4B N3B Cu1B 112.33(10) . . ?
C6B N4B N3B 109.50(14) . . ?
C6B N4B B1B 131.33(14) . . ?
N3B N4B B1B 117.99(13) . . ?
N3B C4B C5B 111.05(16) . . ?
N3B C4B H4B 124.5 . . ?
C5B C4B H4B 124.5 . . ?
C6B C5B C4B 104.86(16) . . ?
C6B C5B H5B 127.6 . . ?
C4B C5B H5B 127.6 . . ?
N4B C6B C5B 108.32(15) . . ?
N4B C6B H6B 125.8 . . ?
C5B C6B H6B 125.8 . . ?
C7B N5B N6B 107.16(14) . . ?
C7B N5B Cu1B 132.04(12) . . ?
N6B N5B Cu1B 120.49(10) . . ?
C9B N6B N5B 108.92(14) . . ?
C9B N6B B1B 131.47(14) . . ?
N5B N6B B1B 119.15(13) . . ?
N5B C7B C8B 110.14(16) . . ?
N5B C7B H7B 124.9 . . ?
C8B C7B H7B 124.9 . . ?
C9B C8B C7B 104.78(16) . . ?
C9B C8B H8B 127.6 . . ?
C7B C8B H8B 127.6 . . ?
N6B C9B C8B 108.96(15) . . ?
N6B C9B H9B 125.5 . . ?
C8B C9B H9B 125.5 . . ?
N4B B1B N2B 109.14(13) . . ?
N4B B1B N6B 105.76(13) . . ?
N2B B1B N6B 107.46(13) . . ?
N4B B1B C10B 115.13(13) . . ?
N2B B1B C10B 108.49(13) . . ?
N6B B1B C10B 110.61(13) . . ?
C15B C10B C11B 117.56(15) . . ?
C15B C10B B1B 123.42(15) . . ?
C11B C10B B1B 118.92(14) . . ?
C12B C11B C10B 120.65(16) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
F1B C12B C11B 120.45(16) . . ?
F1B C12B C13B 118.08(15) . . ?
C11B C12B C13B 121.46(16) . . ?
F2B C13B C14B 121.15(16) . . ?
F2B C13B C12B 120.86(16) . . ?
C14B C13B C12B 117.99(15) . . ?
F3B C14B C13B 118.03(15) . . ?
F3B C14B C15B 120.07(16) . . ?
C13B C14B C15B 121.90(16) . . ?
C14B C15B C10B 120.34(16) . . ?
C14B C15B H15B 119.8 . . ?
C10B C15B H15B 119.8 . . ?
N9B Cu1B N7B 88.16(6) . . ?
N9B Cu1B N1B 93.11(6) . . ?
N7B Cu1B N1B 172.51(6) . . ?
N9B Cu1B N5B 173.65(6) . . ?
N7B Cu1B N5B 90.71(6) . . ?
N1B Cu1B N5B 87.21(6) . . ?
N9B Cu1B N3B 95.47(5) . . ?
N7B Cu1B N3B 103.47(6) . . ?
N1B Cu1B N3B 83.77(6) . . ?
N5B Cu1B N3B 90.86(6) . . ?
C16B N7B N8B 106.70(14) . . ?
C16B N7B Cu1B 129.70(12) . . ?
N8B N7B Cu1B 123.57(10) . . ?
C18B N8B N7B 108.90(14) . . ?
C18B N8B B2B 131.62(14) . . ?
N7B N8B B2B 119.47(13) . . ?
N7B C16B C17B 110.74(16) . . ?
N7B C16B H16B 124.6 . . ?
C17B C16B H16B 124.6 . . ?
C18B C17B C16B 104.63(16) . . ?
C18B C17B H17B 127.7 . . ?
C16B C17B H17B 127.7 . . ?
N8B C18B C17B 109.02(16) . . ?
N8B C18B H18B 125.5 . . ?
C17B C18B H18B 125.5 . . ?
C19B N9B N10B 107.26(13) . . ?
C19B N9B Cu1B 128.35(11) . . ?
N10B N9B Cu1B 123.80(10) . . ?
C21B N10B N9B 109.05(13) . . ?
C21B N10B B2B 131.62(14) . . ?
N9B N10B B2B 119.31(12) . . ?
N9B C19B C20B 109.80(15) . . ?
N9B C19B H19B 125.1 . . ?
C20B C19B H19B 125.1 . . ?
C21B C20B C19B 105.00(15) . . ?
C21B C20B H20B 127.5 . . ?
C19B C20B H20B 127.5 . . ?
N10B C21B C20B 108.88(14) . . ?
N10B C21B H21B 125.6 . . ?
C20B C21B H21B 125.6 . . ?
C24B N11B N12B 110.81(13) . . ?
C24B N11B B2B 128.03(14) . . ?
N12B N11B B2B 120.39(13) . . ?
C22B N12B N11B 105.01(14) . . ?
N12B C22B C23B 112.03(16) . . ?
N12B C22B H22B 124.0 . . ?
C23B C22B H22B 124.0 . . ?
C24B C23B C22B 104.18(15) . . ?
C24B C23B H23B 127.9 . . ?
C22B C23B H23B 127.9 . . ?
N11B C24B C23B 107.96(15) . . ?
N11B C24B H24B 126.0 . . ?
C23B C24B H24B 126.0 . . ?
N11B B2B N10B 106.87(13) . . ?
N11B B2B N8B 106.83(13) . . ?
N10B B2B N8B 107.24(12) . . ?
N11B B2B C25B 113.02(13) . . ?
N10B B2B C25B 112.46(13) . . ?
N8B B2B C25B 110.09(13) . . ?
C26B C25B C30B 117.84(15) . . ?
C26B C25B B2B 122.16(14) . . ?
C30B C25B B2B 119.92(15) . . ?
C27B C26B C25B 120.13(17) . . ?
C27B C26B H26B 119.9 . . ?
C25B C26B H26B 119.9 . . ?
F4B C27B C26B 120.25(18) . . ?
F4B C27B C28B 117.97(17) . . ?
C26B C27B C28B 121.78(18) . . ?
F5B C28B C29B 121.12(19) . . ?
F5B C28B C27B 120.67(19) . . ?
C29B C28B C27B 118.20(16) . . ?
F6B C29B C28B 118.28(17) . . ?
F6B C29B C30B 120.13(18) . . ?
C28B C29B C30B 121.58(17) . . ?
C29B C30B C25B 120.41(17) . . ?
C29B C30B H30B 119.8 . . ?
C25B C30B H30B 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A N2A C3A 1.8(2) . . . . ?
Cu1A N1A N2A C3A -168.03(13) . . . . ?
C1A N1A N2A B1A 172.86(16) . . . . ?
Cu1A N1A N2A B1A 3.1(2) . . . . ?
N2A N1A C1A C2A -1.1(2) . . . . ?
Cu1A N1A C1A C2A 167.01(15) . . . . ?
N1A C1A C2A C3A 0.0(3) . . . . ?
N1A N2A C3A C2A -1.8(2) . . . . ?
B1A N2A C3A C2A -171.58(18) . . . . ?
C1A C2A C3A N2A 1.1(2) . . . . ?
C4A N3A N4A C6A -2.08(19) . . . . ?
Cu1A N3A N4A C6A 148.45(12) . . . . ?
C4A N3A N4A B1A -170.06(15) . . . . ?
Cu1A N3A N4A B1A -19.52(18) . . . . ?
N4A N3A C4A C5A 1.1(2) . . . . ?
Cu1A N3A C4A C5A -142.71(15) . . . . ?
N3A C4A C5A C6A 0.2(2) . . . . ?
N3A N4A C6A C5A 2.3(2) . . . . ?
B1A N4A C6A C5A 168.10(17) . . . . ?
C4A C5A C6A N4A -1.5(2) . . . . ?
C7A N5A N6A C9A -0.74(19) . . . . ?
Cu1A N5A N6A C9A 167.37(11) . . . . ?
C7A N5A N6A B1A -179.81(15) . . . . ?
Cu1A N5A N6A B1A -11.69(19) . . . . ?
N6A N5A C7A C8A 0.5(2) . . . . ?
Cu1A N5A C7A C8A -164.64(14) . . . . ?
N5A C7A C8A C9A -0.1(2) . . . . ?
N5A N6A C9A C8A 0.7(2) . . . . ?
B1A N6A C9A C8A 179.67(16) . . . . ?
C7A C8A C9A N6A -0.4(2) . . . . ?
C6A N4A B1A N2A -92.1(2) . . . . ?
N3A N4A B1A N2A 72.80(17) . . . . ?
C6A N4A B1A N6A 152.45(17) . . . . ?
N3A N4A B1A N6A -42.69(19) . . . . ?
C6A N4A B1A C10A 31.4(3) . . . . ?
N3A N4A B1A C10A -163.74(14) . . . . ?
C3A N2A B1A N4A 103.5(2) . . . . ?
N1A N2A B1A N4A -65.43(18) . . . . ?
C3A N2A B1A N6A -140.79(18) . . . . ?
N1A N2A B1A N6A 50.32(19) . . . . ?
C3A N2A B1A C10A -22.8(3) . . . . ?
N1A N2A B1A C10A 168.35(14) . . . . ?
C9A N6A B1A N4A -110.75(18) . . . . ?
N5A N6A B1A N4A 68.11(18) . . . . ?
C9A N6A B1A N2A 134.96(16) . . . . ?
N5A N6A B1A N2A -46.18(19) . . . . ?
C9A N6A B1A C10A 14.9(2) . . . . ?
N5A N6A B1A C10A -166.22(14) . . . . ?
N4A B1A C10A C15A 22.9(2) . . . . ?
N2A B1A C10A C15A 143.62(16) . . . . ?
N6A B1A C10A C15A -98.38(19) . . . . ?
N4A B1A C10A C11A -163.49(15) . . . . ?
N2A B1A C10A C11A -42.7(2) . . . . ?
N6A B1A C10A C11A 75.28(19) . . . . ?
C15A C10A C11A C12A -2.0(3) . . . . ?
B1A C10A C11A C12A -176.01(16) . . . . ?
C10A C11A C12A F1A 179.48(16) . . . . ?
C10A C11A C12A C13A 1.0(3) . . . . ?
F1A C12A C13A F2A 0.5(3) . . . . ?
C11A C12A C13A F2A 178.99(17) . . . . ?
F1A C12A C13A C14A -178.08(17) . . . . ?
C11A C12A C13A C14A 0.4(3) . . . . ?
F2A C13A C14A F3A 0.4(3) . . . . ?
C12A C13A C14A F3A 178.91(17) . . . . ?
F2A C13A C14A C15A -179.37(17) . . . . ?
C12A C13A C14A C15A -0.8(3) . . . . ?
F3A C14A C15A C10A -179.97(17) . . . . ?
C13A C14A C15A C10A -0.2(3) . . . . ?
C11A C10A C15A C14A 1.6(3) . . . . ?
B1A C10A C15A C14A 175.34(16) . . . . ?
C16A N7A N8A C18A -0.94(19) . . . . ?
Cu1A N7A N8A C18A 179.79(12) . . . . ?
C16A N7A N8A B2A -175.34(15) . . . . ?
Cu1A N7A N8A B2A 5.39(19) . . . . ?
N8A N7A C16A C17A 0.6(2) . . . . ?
Cu1A N7A C16A C17A 179.81(13) . . . . ?
N7A C16A C17A C18A 0.0(2) . . . . ?
N7A N8A C18A C17A 0.9(2) . . . . ?
B2A N8A C18A C17A 174.45(17) . . . . ?
C16A C17A C18A N8A -0.5(2) . . . . ?
C19A N9A N10A C21A 0.83(18) . . . . ?
Cu1A N9A N10A C21A -176.23(11) . . . . ?
C19A N9A N10A B2A -178.67(14) . . . . ?
Cu1A N9A N10A B2A 4.27(19) . . . . ?
N10A N9A C19A C20A -0.6(2) . . . . ?
Cu1A N9A C19A C20A 176.03(13) . . . . ?
N9A C19A C20A C21A 0.2(2) . . . . ?
N9A N10A C21A C20A -0.71(19) . . . . ?
B2A N10A C21A C20A 178.72(16) . . . . ?
C19A C20A C21A N10A 0.3(2) . . . . ?
C24A N11A N12A C22A -0.9(2) . . . . ?
B2A N11A N12A C22A -173.68(15) . . . . ?
N11A N12A C22A C23A 0.5(2) . . . . ?
N12A C22A C23A C24A 0.1(2) . . . . ?
C22A C23A C24A N11A -0.6(2) . . . . ?
N12A N11A C24A C23A 0.9(2) . . . . ?
B2A N11A C24A C23A 174.10(15) . . . . ?
C24A N11A B2A N8A 37.12(19) . . . . ?
N12A N11A B2A N8A -150.81(15) . . . . ?
C24A N11A B2A N10A 152.66(14) . . . . ?
N12A N11A B2A N10A -35.3(2) . . . . ?
C24A N11A B2A C25A -87.83(18) . . . . ?
N12A N11A B2A C25A 84.23(19) . . . . ?
C18A N8A B2A N11A -112.29(19) . . . . ?
N7A N8A B2A N11A 60.68(17) . . . . ?
C18A N8A B2A N10A 132.84(17) . . . . ?
N7A N8A B2A N10A -54.18(18) . . . . ?
C18A N8A B2A C25A 13.8(2) . . . . ?
N7A N8A B2A C25A -173.19(13) . . . . ?
C21A N10A B2A N11A 115.45(18) . . . . ?
N9A N10A B2A N11A -65.18(17) . . . . ?
C21A N10A B2A N8A -130.26(17) . . . . ?
N9A N10A B2A N8A 49.12(18) . . . . ?
C21A N10A B2A C25A -8.3(2) . . . . ?
N9A N10A B2A C25A 171.11(13) . . . . ?
N11A B2A C25A C30A -11.4(2) . . . . ?
N8A B2A C25A C30A -133.00(16) . . . . ?
N10A B2A C25A C30A 107.76(16) . . . . ?
N11A B2A C25A C26A 175.53(15) . . . . ?
N8A B2A C25A C26A 53.9(2) . . . . ?
N10A B2A C25A C26A -65.30(19) . . . . ?
C30A C25A C26A C27A 0.5(2) . . . . ?
B2A C25A C26A C27A 173.74(16) . . . . ?
C25A C26A C27A F4A 179.60(16) . . . . ?
C25A C26A C27A C28A -1.0(3) . . . . ?
F4A C27A C28A F5A -0.3(3) . . . . ?
C26A C27A C28A F5A -179.77(16) . . . . ?
F4A C27A C28A C29A 179.56(16) . . . . ?
C26A C27A C28A C29A 0.1(3) . . . . ?
F5A C28A C29A F6A 2.3(3) . . . . ?
C27A C28A C29A F6A -177.60(16) . . . . ?
F5A C28A C29A C30A -178.91(16) . . . . ?
C27A C28A C29A C30A 1.2(3) . . . . ?
F6A C29A C30A C25A 177.12(16) . . . . ?
C28A C29A C30A C25A -1.6(3) . . . . ?
C26A C25A C30A C29A 0.8(2) . . . . ?
B2A C25A C30A C29A -172.56(15) . . . . ?
C1B N1B N2B C3B 0.14(19) . . . . ?
Cu1B N1B N2B C3B -168.99(12) . . . . ?
C1B N1B N2B B1B 179.84(15) . . . . ?
Cu1B N1B N2B B1B 10.72(19) . . . . ?
N2B N1B C1B C2B 0.0(2) . . . . ?
Cu1B N1B C1B C2B 166.71(14) . . . . ?
N1B C1B C2B C3B -0.2(2) . . . . ?
N1B N2B C3B C2B -0.2(2) . . . . ?
B1B N2B C3B C2B -179.93(17) . . . . ?
C1B C2B C3B N2B 0.3(2) . . . . ?
C4B N3B N4B C6B 2.0(2) . . . . ?
Cu1B N3B N4B C6B -142.71(12) . . . . ?
C4B N3B N4B B1B 170.98(15) . . . . ?
Cu1B N3B N4B B1B 26.27(18) . . . . ?
N4B N3B C4B C5B -1.3(2) . . . . ?
Cu1B N3B C4B C5B 135.84(15) . . . . ?
N3B C4B C5B C6B 0.1(2) . . . . ?
N3B N4B C6B C5B -2.0(2) . . . . ?
B1B N4B C6B C5B -168.96(17) . . . . ?
C4B C5B C6B N4B 1.1(2) . . . . ?
C7B N5B N6B C9B -1.78(19) . . . . ?
Cu1B N5B N6B C9B 172.61(12) . . . . ?
C7B N5B N6B B1B -174.88(15) . . . . ?
Cu1B N5B N6B B1B -0.50(19) . . . . ?
N6B N5B C7B C8B 0.9(2) . . . . ?
Cu1B N5B C7B C8B -172.61(14) . . . . ?
N5B C7B C8B C9B 0.3(2) . . . . ?
N5B N6B C9B C8B 2.0(2) . . . . ?
B1B N6B C9B C8B 173.97(17) . . . . ?
C7B C8B C9B N6B -1.4(2) . . . . ?
C6B N4B B1B N2B -156.33(17) . . . . ?
N3B N4B B1B N2B 37.55(19) . . . . ?
C6B N4B B1B N6B 88.3(2) . . . . ?
N3B N4B B1B N6B -77.78(17) . . . . ?
C6B N4B B1B C10B -34.1(2) . . . . ?
N3B N4B B1B C10B 159.79(14) . . . . ?
C3B N2B B1B N4B 113.00(18) . . . . ?
N1B N2B B1B N4B -66.64(18) . . . . ?
C3B N2B B1B N6B -132.77(17) . . . . ?
N1B N2B B1B N6B 47.59(19) . . . . ?
C3B N2B B1B C10B -13.2(2) . . . . ?
N1B N2B B1B C10B 167.20(14) . . . . ?
C9B N6B B1B N4B -107.54(19) . . . . ?
N5B N6B B1B N4B 63.74(17) . . . . ?
C9B N6B B1B N2B 135.99(17) . . . . ?
N5B N6B B1B N2B -52.74(18) . . . . ?
C9B N6B B1B C10B 17.7(2) . . . . ?
N5B N6B B1B C10B -170.99(13) . . . . ?
N4B B1B C10B C15B -19.4(2) . . . . ?
N2B B1B C10B C15B 103.20(18) . . . . ?
N6B B1B C10B C15B -139.18(16) . . . . ?
N4B B1B C10B C11B 164.31(15) . . . . ?
N2B B1B C10B C11B -73.10(19) . . . . ?
N6B B1B C10B C11B 44.5(2) . . . . ?
C15B C10B C11B C12B 3.3(2) . . . . ?
B1B C10B C11B C12B 179.83(15) . . . . ?
C10B C11B C12B F1B 178.69(15) . . . . ?
C10B C11B C12B C13B -1.3(3) . . . . ?
F1B C12B C13B F2B -0.4(2) . . . . ?
C11B C12B C13B F2B 179.58(16) . . . . ?
F1B C12B C13B C14B 178.70(15) . . . . ?
C11B C12B C13B C14B -1.3(3) . . . . ?
F2B C13B C14B F3B 0.9(2) . . . . ?
C12B C13B C14B F3B -178.15(15) . . . . ?
F2B C13B C14B C15B -179.06(16) . . . . ?
C12B C13B C14B C15B 1.9(3) . . . . ?
F3B C14B C15B C10B -179.75(15) . . . . ?
C13B C14B C15B C10B 0.2(3) . . . . ?
C11B C10B C15B C14B -2.8(2) . . . . ?
B1B C10B C15B C14B -179.14(15) . . . . ?
C16B N7B N8B C18B -0.69(19) . . . . ?
Cu1B N7B N8B C18B -178.74(12) . . . . ?
C16B N7B N8B B2B 178.54(15) . . . . ?
Cu1B N7B N8B B2B 0.5(2) . . . . ?
N8B N7B C16B C17B 0.9(2) . . . . ?
Cu1B N7B C16B C17B 178.82(14) . . . . ?
N7B C16B C17B C18B -0.8(2) . . . . ?
N7B N8B C18B C17B 0.2(2) . . . . ?
B2B N8B C18B C17B -178.90(17) . . . . ?
C16B C17B C18B N8B 0.4(2) . . . . ?
C19B N9B N10B C21B 0.96(18) . . . . ?
Cu1B N9B N10B C21B 172.82(11) . . . . ?
C19B N9B N10B B2B -177.91(14) . . . . ?
Cu1B N9B N10B B2B -6.05(19) . . . . ?
N10B N9B C19B C20B -0.21(19) . . . . ?
Cu1B N9B C19B C20B -171.58(12) . . . . ?
N9B C19B C20B C21B -0.6(2) . . . . ?
N9B N10B C21B C20B -1.36(19) . . . . ?
B2B N10B C21B C20B 177.33(16) . . . . ?
C19B C20B C21B N10B 1.2(2) . . . . ?
C24B N11B N12B C22B -0.85(18) . . . . ?
B2B N11B N12B C22B -171.59(14) . . . . ?
N11B N12B C22B C23B 0.6(2) . . . . ?
N12B C22B C23B C24B -0.2(2) . . . . ?
N12B N11B C24B C23B 0.75(19) . . . . ?
B2B N11B C24B C23B 170.60(15) . . . . ?
C22B C23B C24B N11B -0.33(19) . . . . ?
C24B N11B B2B N10B 150.84(15) . . . . ?
N12B N11B B2B N10B -40.17(18) . . . . ?
C24B N11B B2B N8B 36.3(2) . . . . ?
N12B N11B B2B N8B -154.70(13) . . . . ?
C24B N11B B2B C25B -84.93(19) . . . . ?
N12B N11B B2B C25B 84.06(18) . . . . ?
C21B N10B B2B N11B 122.82(17) . . . . ?
N9B N10B B2B N11B -58.61(17) . . . . ?
C21B N10B B2B N8B -122.91(17) . . . . ?
N9B N10B B2B N8B 55.66(18) . . . . ?
C21B N10B B2B C25B -1.8(2) . . . . ?
N9B N10B B2B C25B 176.82(13) . . . . ?
C18B N8B B2B N11B -119.26(18) . . . . ?
N7B N8B B2B N11B 61.72(17) . . . . ?
C18B N8B B2B N10B 126.45(18) . . . . ?
N7B N8B B2B N10B -52.57(18) . . . . ?
C18B N8B B2B C25B 3.8(2) . . . . ?
N7B N8B B2B C25B -175.21(13) . . . . ?
N11B B2B C25B C26B -176.53(15) . . . . ?
N10B B2B C25B C26B -55.4(2) . . . . ?
N8B B2B C25B C26B 64.1(2) . . . . ?
N11B B2B C25B C30B 6.8(2) . . . . ?
N10B B2B C25B C30B 127.87(16) . . . . ?
N8B B2B C25B C30B -112.62(16) . . . . ?
C30B C25B C26B C27B -1.6(3) . . . . ?
B2B C25B C26B C27B -178.37(16) . . . . ?
C25B C26B C27B F4B -179.48(16) . . . . ?
C25B C26B C27B C28B 1.5(3) . . . . ?
F4B C27B C28B F5B -0.1(3) . . . . ?
C26B C27B C28B F5B 178.99(17) . . . . ?
F4B C27B C28B C29B -178.78(17) . . . . ?
C26B C27B C28B C29B 0.3(3) . . . . ?
F5B C28B C29B F6B -1.6(3) . . . . ?
C27B C28B C29B F6B 177.13(17) . . . . ?
F5B C28B C29B C30B 179.38(17) . . . . ?
C27B C28B C29B C30B -1.9(3) . . . . ?
F6B C29B C30B C25B -177.24(16) . . . . ?
C28B C29B C30B C25B 1.8(3) . . . . ?
C26B C25B C30B C29B 0.0(2) . . . . ?
B2B C25B C30B C29B 176.86(15) . . . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.062



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
####################################################################### 
# 
# 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_22113z
_database_code_depnum_ccdc_archive 'CCDC 2244260'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22113z
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H12 B F6 N6 Tl'
_chemical_formula_sum            'C17 H12 B F6 N6 Tl'
_chemical_formula_weight         629.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.4697(8)
_cell_length_b                   16.3093(7)
_cell_length_c                   22.5734(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.179(2)
_cell_angle_gamma                90
_cell_volume                     6394.2(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2873
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      30.25

_exptl_crystal_description       Needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   0.4611
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.645
_shelx_estimated_absorpt_T_min   0.310
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4611
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98282
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         30.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19523
_reflns_number_gt                15290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+7.0897P] 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         19523
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_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
Tl1 Tl 0.23067(2) 0.17044(2) 0.35844(2) 0.03029(3) Uani 1 1 d . . . . .
Tl2 Tl 0.56576(2) 0.21049(2) 0.34619(2) 0.03231(3) Uani 1 1 d . . . . .
Tl3 Tl 0.52018(2) 0.52947(2) 0.28184(2) 0.03314(3) Uani 1 1 d . . . . .
C1A C 0.14681(19) -0.02118(19) 0.39307(17) 0.0413(8) Uani 1 1 d . . . . .
H1A H 0.196659 -0.043780 0.402997 0.050 Uiso 1 1 calc R U . . .
F1A F 0.06653(16) 0.46061(12) 0.39259(11) 0.0669(7) Uani 1 1 d . . . . .
N1A N 0.13344(14) 0.05622(15) 0.37656(13) 0.0329(6) Uani 1 1 d . . . . .
B1A B 0.01704(17) 0.1495(2) 0.35632(15) 0.0252(6) Uani 1 1 d . . . . .
C2A C 0.02208(19) -0.00851(19) 0.37731(15) 0.0351(7) Uani 1 1 d . . . . .
H2A H -0.031718 -0.018847 0.374160 0.042 Uiso 1 1 calc R U . . .
N2A N 0.05527(13) 0.06375(14) 0.36614(11) 0.0256(5) Uani 1 1 d . . . . .
F2A F 0.1150(2) 0.47493(13) 0.48436(10) 0.0819(9) Uani 1 1 d . . . . .
C3A C 0.0789(2) -0.0646(2) 0.39397(17) 0.0450(9) Uani 1 1 d . . . . .
H3A H 0.072938 -0.120705 0.403893 0.054 Uiso 1 1 calc R U . . .
N3A N 0.10937(14) 0.19097(16) 0.28208(12) 0.0337(6) Uani 1 1 d . . . . .
F3A F 0.18435(17) 0.43663(16) 0.41941(12) 0.0779(8) Uani 1 1 d . . . . .
C4A C 0.1067(2) 0.2367(2) 0.23296(16) 0.0453(9) Uani 1 1 d . . . . .
H4A H 0.150164 0.248824 0.212551 0.054 Uiso 1 1 calc R U . . .
N4A N 0.03559(13) 0.18830(14) 0.29640(11) 0.0258(5) Uani 1 1 d . . . . .
F4A F 0.06220(14) 0.2028(2) 0.61022(10) 0.0766(8) Uani 1 1 d . . . . .
C5A C 0.0330(2) 0.2645(2) 0.21537(16) 0.0460(9) Uani 1 1 d . . . . .
H5A H 0.016294 0.297597 0.181843 0.055 Uiso 1 1 calc R U . . .
F5A F 0.13072(17) 0.11174(14) 0.57643(11) 0.0735(8) Uani 1 1 d . . . . .
N5A N -0.10592(14) 0.09438(17) 0.30244(13) 0.0396(7) Uani 1 1 d . . . . .
C6A C -0.01055(18) 0.2335(2) 0.25704(15) 0.0358(7) Uani 1 1 d . . . . .
H6A H -0.064142 0.242224 0.258127 0.043 Uiso 1 1 calc R U . . .
N6A N -0.07066(13) 0.13652(15) 0.35033(12) 0.0308(5) Uani 1 1 d . . . . .
F6A F 0.18029(13) 0.22662(15) 0.60557(10) 0.0623(7) Uani 1 1 d . . . . .
C7A C -0.12259(18) 0.1569(2) 0.38785(17) 0.0415(8) Uani 1 1 d . . . . .
H7A H -0.112135 0.186072 0.424231 0.050 Uiso 1 1 calc R U . . .
C8A C -0.19324(19) 0.1281(3) 0.3643(2) 0.0572(11) Uani 1 1 d . . . . .
H8A H -0.240908 0.133139 0.380668 0.069 Uiso 1 1 calc R U . . .
C9A C -0.17982(18) 0.0900(2) 0.31160(19) 0.0479(9) Uani 1 1 d . . . . .
H9A H -0.218472 0.063944 0.285285 0.057 Uiso 1 1 calc R U . . .
C10A C 0.04859(14) 0.20836(16) 0.41126(12) 0.0225(5) Uani 1 1 d . . . . .
C11A C 0.06241(16) 0.29136(17) 0.40229(13) 0.0251(6) Uani 1 1 d . . . . .
H11A H 0.049298 0.314671 0.363972 0.030 Uiso 1 1 calc R U . . .
C12A C 0.09523(17) 0.34072(17) 0.44874(13) 0.0276(6) Uani 1 1 d . . . . .
C13A C 0.11448(16) 0.30894(18) 0.50501(13) 0.0278(6) Uani 1 1 d . . . . .
H13A H 0.136904 0.342793 0.536460 0.033 Uiso 1 1 calc R U . . .
C14A C 0.10045(16) 0.22650(18) 0.51479(13) 0.0274(6) Uani 1 1 d . . . . .
C15A C 0.06791(15) 0.17722(17) 0.46842(13) 0.0261(6) Uani 1 1 d . . . . .
H15A H 0.058632 0.120969 0.475912 0.031 Uiso 1 1 calc R U . . .
C16A C 0.1124(3) 0.4282(2) 0.43696(16) 0.0481(10) Uani 1 1 d . . . . .
C17A C 0.11898(19) 0.1924(2) 0.57593(15) 0.0389(8) Uani 1 1 d . . . . .
C1B C 0.21477(18) -0.0043(2) 0.25307(16) 0.0420(8) Uani 1 1 d . . . . .
H1B H 0.160498 -0.004872 0.253760 0.050 Uiso 1 1 calc R U . . .
N1B N 0.26168(13) 0.05106(16) 0.28085(12) 0.0323(6) Uani 1 1 d . . . . .
F1B F 0.59480(13) -0.12661(15) 0.39686(10) 0.0610(6) Uani 1 1 d . . . . .
B1B B 0.40299(17) 0.08399(18) 0.29111(14) 0.0221(6) Uani 1 1 d . . . . .
C2B C 0.2550(2) -0.0610(2) 0.22309(18) 0.0516(10) Uani 1 1 d . . . . .
H2B H 0.234919 -0.106462 0.200121 0.062 Uiso 1 1 calc R U . . .
F2B F 0.6762(2) -0.1530(2) 0.33858(13) 0.1076(13) Uani 1 1 d . . . . .
N2B N 0.33401(12) 0.02990(14) 0.26874(10) 0.0242(5) Uani 1 1 d . . . . .
C3B C 0.33084(18) -0.0370(2) 0.23388(15) 0.0379(8) Uani 1 1 d . . . . .
H3B H 0.373534 -0.063235 0.219201 0.045 Uiso 1 1 calc R U . . .
F3B F 0.68675(18) -0.0464(2) 0.39472(16) 0.1172(15) Uani 1 1 d . . . . .
N3B N 0.43837(14) 0.15601(16) 0.39071(11) 0.0318(6) Uani 1 1 d . . . . .
C4B C 0.4300(2) 0.1416(2) 0.44787(14) 0.0441(8) Uani 1 1 d . . . . .
H4B H 0.450267 0.175811 0.479861 0.053 Uiso 1 1 calc R U . . .
F4B F 0.68881(15) 0.0507(3) 0.16376(14) 0.1374(18) Uani 1 1 d . . . . .
N4B N 0.40051(12) 0.09391(14) 0.35973(10) 0.0218(4) Uani 1 1 d . . . . .
C5B C 0.3881(2) 0.0710(2) 0.45483(15) 0.0433(8) Uani 1 1 d . . . . .
H5B H 0.374598 0.047738 0.490862 0.052 Uiso 1 1 calc R U . . .
F5B F 0.6179(2) -0.0410(2) 0.12652(13) 0.1162(13) Uani 1 1 d . . . . .
N5B N 0.45064(14) 0.22556(15) 0.26737(12) 0.0314(6) Uani 1 1 d . . . . .
C6B C 0.37062(17) 0.04196(19) 0.39787(14) 0.0312(6) Uani 1 1 d . . . . .
H6B H 0.342263 -0.006462 0.387073 0.037 Uiso 1 1 calc R U . . .
F6B F 0.57795(16) 0.0795(2) 0.12032(11) 0.0851(9) Uani 1 1 d . . . . .
N6B N 0.39325(12) 0.16888(13) 0.26011(10) 0.0227(5) Uani 1 1 d . . . . .
C7B C 0.4259(2) 0.29050(19) 0.23498(15) 0.0392(8) Uani 1 1 d . . . . .
H7B H 0.454668 0.339423 0.231794 0.047 Uiso 1 1 calc R U . . .
C8B C 0.3528(2) 0.2773(2) 0.20664(15) 0.0398(8) Uani 1 1 d . . . . .
H8B H 0.322337 0.313880 0.181232 0.048 Uiso 1 1 calc R U . . .
C9B C 0.33412(17) 0.19961(19) 0.22336(14) 0.0320(7) Uani 1 1 d . . . . .
H9B H 0.287221 0.171961 0.211096 0.038 Uiso 1 1 calc R U . . .
C10B C 0.48371(14) 0.04274(16) 0.27862(12) 0.0212(5) Uani 1 1 d . . . . .
C11B C 0.52572(15) -0.00571(17) 0.32196(13) 0.0248(5) Uani 1 1 d . . . . .
H11B H 0.506134 -0.014304 0.359132 0.030 Uiso 1 1 calc R U . . .
C12B C 0.59530(16) -0.04146(17) 0.31183(13) 0.0267(6) Uani 1 1 d . . . . .
C13B C 0.62566(16) -0.03013(19) 0.25824(14) 0.0304(6) Uani 1 1 d . . . . .
H13B H 0.673228 -0.054552 0.251241 0.036 Uiso 1 1 calc R U . . .
C14B C 0.58459(17) 0.0180(2) 0.21488(13) 0.0311(6) Uani 1 1 d . . . . .
C15B C 0.51490(16) 0.05354(18) 0.22465(13) 0.0267(6) Uani 1 1 d . . . . .
H15B H 0.487902 0.085756 0.194153 0.032 Uiso 1 1 calc R U . . .
C16B C 0.63917(19) -0.0910(2) 0.36001(16) 0.0417(8) Uani 1 1 d . . . . .
C17B C 0.6179(2) 0.0307(3) 0.15712(17) 0.0575(11) Uani 1 1 d . . . . .
C1C C 0.43805(17) 0.3660(2) 0.38770(15) 0.0377(7) Uani 1 1 d . . . . .
H1C H 0.396828 0.328858 0.377551 0.045 Uiso 1 1 calc R U . . .
F1C F 0.56529(15) 0.2314(2) 0.57120(13) 0.0878(10) Uani 1 1 d . . . . .
N1C N 0.51092(13) 0.35238(15) 0.37760(12) 0.0306(5) Uani 1 1 d . . . . .
B1C B 0.64079(17) 0.42500(19) 0.40037(14) 0.0234(6) Uani 1 1 d . . . . .
C2C C 0.43034(19) 0.4414(2) 0.41495(16) 0.0423(8) Uani 1 1 d . . . . .
H2C H 0.384582 0.465695 0.426097 0.051 Uiso 1 1 calc R U . . .
F2C F 0.6172(2) 0.13757(17) 0.52489(12) 0.0944(11) Uani 1 1 d . . . . .
N2C N 0.55134(13) 0.41967(14) 0.39924(10) 0.0240(5) Uani 1 1 d . . . . .
C3C C 0.50361(17) 0.4731(2) 0.42219(14) 0.0327(7) Uani 1 1 d . . . . .
H3C H 0.518188 0.524155 0.440333 0.039 Uiso 1 1 calc R U . . .
F3C F 0.66862(14) 0.17565(15) 0.61127(10) 0.0643(7) Uani 1 1 d . . . . .
N3C N 0.62410(16) 0.41413(17) 0.28773(11) 0.0376(6) Uani 1 1 d . . . . .
C4C C 0.6543(2) 0.3726(2) 0.24524(14) 0.0409(8) Uani 1 1 d . . . . .
H4C H 0.637873 0.377320 0.203879 0.049 Uiso 1 1 calc R U . . .
N4C N 0.66271(13) 0.38993(14) 0.34056(10) 0.0242(5) Uani 1 1 d . . . . .
F4C F 0.91493(12) 0.24789(12) 0.53340(11) 0.0545(6) Uani 1 1 d . . . . .
C5C C 0.71320(19) 0.3215(2) 0.26937(14) 0.0354(7) Uani 1 1 d . . . . .
H5C H 0.744124 0.285655 0.248799 0.042 Uiso 1 1 calc R U . . .
N5C N 0.63324(15) 0.57032(15) 0.36243(12) 0.0335(6) Uani 1 1 d . . . . .
F5C F 0.92228(10) 0.36157(13) 0.48668(9) 0.0464(5) Uani 1 1 d . . . . .
C6C C 0.71652(16) 0.33435(18) 0.32945(14) 0.0284(6) Uani 1 1 d . . . . .
H6C H 0.751293 0.308227 0.358783 0.034 Uiso 1 1 calc R U . . .
N6C N 0.66042(13) 0.51699(14) 0.40654(10) 0.0245(5) Uani 1 1 d . . . . .
F6C F 0.90711(11) 0.36187(13) 0.57948(9) 0.0482(5) Uani 1 1 d . . . . .
C7C C 0.6498(2) 0.6450(2) 0.38394(17) 0.0425(8) Uani 1 1 d . . . . .
H7C H 0.638057 0.694381 0.362521 0.051 Uiso 1 1 calc R U . . .
C8C C 0.68617(19) 0.6416(2) 0.44140(17) 0.0419(8) Uani 1 1 d . . . . .
H8C H 0.703250 0.686261 0.466455 0.050 Uiso 1 1 calc R U . . .
C9C C 0.69214(17) 0.55963(18) 0.45418(14) 0.0308(6) Uani 1 1 d . . . . .
H9C H 0.714843 0.536613 0.490559 0.037 Uiso 1 1 calc R U . . .
C10C C 0.68366(15) 0.37171(17) 0.45505(12) 0.0238(5) Uani 1 1 d . . . . .
C11C C 0.64257(17) 0.31711(19) 0.48719(13) 0.0307(6) Uani 1 1 d . . . . .
H11C H 0.588091 0.314881 0.479241 0.037 Uiso 1 1 calc R U . . .
C12C C 0.67938(19) 0.2658(2) 0.53065(13) 0.0351(7) Uani 1 1 d . . . . .
C13C C 0.75829(18) 0.26800(19) 0.54403(13) 0.0342(7) Uani 1 1 d . . . . .
H13C H 0.783278 0.232907 0.573659 0.041 Uiso 1 1 calc R U . . .
C14C C 0.80055(16) 0.32288(17) 0.51313(12) 0.0260(6) Uani 1 1 d . . . . .
C15C C 0.76384(15) 0.37343(17) 0.46931(12) 0.0244(6) Uani 1 1 d . . . . .
H15C H 0.793756 0.410025 0.448512 0.029 Uiso 1 1 calc R U . . .
C16C C 0.6331(2) 0.2033(3) 0.55946(17) 0.0531(10) Uani 1 1 d . . . . .
C17C C 0.88580(18) 0.32449(19) 0.52805(15) 0.0335(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tl1 N1A 2.583(2) . ?
Tl1 N3A 2.605(3) . ?
Tl1 N1B 2.712(3) . ?
Tl2 N5B 2.550(2) . ?
Tl2 N1C 2.631(3) . ?
Tl2 N3B 2.689(2) . ?
Tl3 N3C 2.608(3) . ?
Tl3 N5C 2.623(2) . ?
Tl3 N5A 2.756(3) 2 ?
C1A N1A 1.330(4) . ?
C1A C3A 1.384(5) . ?
C1A H1A 0.9500 . ?
F1A C16A 1.323(4) . ?
N1A N2A 1.366(3) . ?
B1A N6A 1.538(4) . ?
B1A N2A 1.556(4) . ?
B1A N4A 1.558(4) . ?
B1A C10A 1.617(4) . ?
C2A N2A 1.349(4) . ?
C2A C3A 1.372(5) . ?
C2A H2A 0.9500 . ?
F2A C16A 1.311(4) . ?
C3A H3A 0.9500 . ?
N3A C4A 1.333(4) . ?
N3A N4A 1.363(3) . ?
F3A C16A 1.365(5) . ?
C4A C5A 1.382(5) . ?
C4A H4A 0.9500 . ?
N4A C6A 1.352(4) . ?
F4A C17A 1.333(4) . ?
C5A C6A 1.369(5) . ?
C5A H5A 0.9500 . ?
F5A C17A 1.332(4) . ?
N5A C9A 1.331(4) . ?
N5A N6A 1.370(3) . ?
C6A H6A 0.9500 . ?
N6A C7A 1.348(4) . ?
F6A C17A 1.323(4) . ?
C7A C8A 1.373(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.385(6) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.394(4) . ?
C10A C15A 1.394(4) . ?
C11A C12A 1.395(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.380(4) . ?
C12A C16A 1.488(4) . ?
C13A C14A 1.389(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(4) . ?
C14A C17A 1.491(4) . ?
C15A H15A 0.9500 . ?
C1B N1B 1.331(4) . ?
C1B C2B 1.382(5) . ?
C1B H1B 0.9500 . ?
N1B N2B 1.365(3) . ?
F1B C16B 1.330(4) . ?
B1B N2B 1.534(4) . ?
B1B N6B 1.552(4) . ?
B1B N4B 1.563(4) . ?
B1B C10B 1.614(4) . ?
C2B C3B 1.377(4) . ?
C2B H2B 0.9500 . ?
F2B C16B 1.321(4) . ?
N2B C3B 1.343(4) . ?
C3B H3B 0.9500 . ?
F3B C16B 1.301(4) . ?
N3B C4B 1.335(4) . ?
N3B N4B 1.361(3) . ?
C4B C5B 1.383(5) . ?
C4B H4B 0.9500 . ?
F4B C17B 1.275(5) . ?
N4B C6B 1.352(4) . ?
C5B C6B 1.373(5) . ?
C5B H5B 0.9500 . ?
F5B C17B 1.357(6) . ?
N5B C7B 1.332(4) . ?
N5B N6B 1.361(3) . ?
C6B H6B 0.9500 . ?
F6B C17B 1.298(4) . ?
N6B C9B 1.350(3) . ?
C7B C8B 1.382(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.372(4) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C15B 1.398(4) . ?
C10B C11B 1.402(4) . ?
C11B C12B 1.389(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.385(4) . ?
C12B C16B 1.497(4) . ?
C13B C14B 1.392(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.387(4) . ?
C14B C17B 1.498(5) . ?
C15B H15B 0.9500 . ?
C1C N1C 1.336(4) . ?
C1C C2C 1.388(5) . ?
C1C H1C 0.9500 . ?
F1C C16C 1.323(5) . ?
N1C N2C 1.366(3) . ?
B1C N6C 1.542(4) . ?
B1C N4C 1.552(4) . ?
B1C N2C 1.563(4) . ?
B1C C10C 1.625(4) . ?
C2C C3C 1.374(4) . ?
C2C H2C 0.9500 . ?
F2C C16C 1.337(5) . ?
N2C C3C 1.348(4) . ?
C3C H3C 0.9500 . ?
F3C C16C 1.342(4) . ?
N3C C4C 1.329(4) . ?
N3C N4C 1.364(3) . ?
C4C C5C 1.389(5) . ?
C4C H4C 0.9500 . ?
N4C C6C 1.349(4) . ?
F4C C17C 1.349(3) . ?
C5C C6C 1.367(4) . ?
C5C H5C 0.9500 . ?
N5C C7C 1.332(4) . ?
N5C N6C 1.368(3) . ?
F5C C17C 1.331(4) . ?
C6C H6C 0.9500 . ?
N6C C9C 1.349(4) . ?
F6C C17C 1.329(4) . ?
C7C C8C 1.383(5) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.370(4) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.395(4) . ?
C10C C15C 1.403(4) . ?
C11C C12C 1.393(4) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.380(4) . ?
C12C C16C 1.493(5) . ?
C13C C14C 1.394(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.390(4) . ?
C14C C17C 1.491(4) . ?
C15C H15C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Tl1 N3A 72.28(8) . . ?
N1A Tl1 N1B 76.41(8) . . ?
N3A Tl1 N1B 82.52(8) . . ?
N5B Tl2 N1C 79.66(8) . . ?
N5B Tl2 N3B 70.75(8) . . ?
N1C Tl2 N3B 81.37(8) . . ?
N3C Tl3 N5C 71.32(8) . . ?
N3C Tl3 N5A 83.41(8) . 2 ?
N5C Tl3 N5A 87.51(8) . 2 ?
N1A C1A C3A 111.4(3) . . ?
N1A C1A H1A 124.3 . . ?
C3A C1A H1A 124.3 . . ?
C1A N1A N2A 106.0(2) . . ?
C1A N1A Tl1 129.1(2) . . ?
N2A N1A Tl1 124.76(17) . . ?
N6A B1A N2A 107.3(2) . . ?
N6A B1A N4A 106.1(2) . . ?
N2A B1A N4A 111.2(2) . . ?
N6A B1A C10A 113.8(2) . . ?
N2A B1A C10A 108.6(2) . . ?
N4A B1A C10A 109.8(2) . . ?
N2A C2A C3A 108.7(3) . . ?
N2A C2A H2A 125.6 . . ?
C3A C2A H2A 125.6 . . ?
C2A N2A N1A 109.3(2) . . ?
C2A N2A B1A 128.7(2) . . ?
N1A N2A B1A 120.7(2) . . ?
C2A C3A C1A 104.5(3) . . ?
C2A C3A H3A 127.8 . . ?
C1A C3A H3A 127.8 . . ?
C4A N3A N4A 105.4(3) . . ?
C4A N3A Tl1 125.1(2) . . ?
N4A N3A Tl1 124.16(18) . . ?
N3A C4A C5A 111.7(3) . . ?
N3A C4A H4A 124.1 . . ?
C5A C4A H4A 124.1 . . ?
C6A N4A N3A 109.8(2) . . ?
C6A N4A B1A 128.8(3) . . ?
N3A N4A B1A 120.6(2) . . ?
C6A C5A C4A 104.6(3) . . ?
C6A C5A H5A 127.7 . . ?
C4A C5A H5A 127.7 . . ?
C9A N5A N6A 105.4(3) . . ?
C9A N5A Tl3 134.0(2) . 2_545 ?
N6A N5A Tl3 120.38(17) . 2_545 ?
N4A C6A C5A 108.5(3) . . ?
N4A C6A H6A 125.8 . . ?
C5A C6A H6A 125.8 . . ?
C7A N6A N5A 110.1(2) . . ?
C7A N6A B1A 130.0(3) . . ?
N5A N6A B1A 119.8(2) . . ?
N6A C7A C8A 108.1(3) . . ?
N6A C7A H7A 125.9 . . ?
C8A C7A H7A 125.9 . . ?
C7A C8A C9A 104.9(3) . . ?
C7A C8A H8A 127.5 . . ?
C9A C8A H8A 127.5 . . ?
N5A C9A C8A 111.5(3) . . ?
N5A C9A H9A 124.3 . . ?
C8A C9A H9A 124.3 . . ?
C11A C10A C15A 117.4(2) . . ?
C11A C10A B1A 121.0(3) . . ?
C15A C10A B1A 121.5(2) . . ?
C10A C11A C12A 121.0(3) . . ?
C10A C11A H11A 119.5 . . ?
C12A C11A H11A 119.5 . . ?
C13A C12A C11A 121.0(3) . . ?
C13A C12A C16A 119.4(3) . . ?
C11A C12A C16A 119.6(3) . . ?
C12A C13A C14A 118.7(3) . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A H13A 120.6 . . ?
C13A C14A C15A 120.3(3) . . ?
C13A C14A C17A 118.9(3) . . ?
C15A C14A C17A 120.8(3) . . ?
C14A C15A C10A 121.6(3) . . ?
C14A C15A H15A 119.2 . . ?
C10A C15A H15A 119.2 . . ?
F2A C16A F1A 110.5(3) . . ?
F2A C16A F3A 103.1(3) . . ?
F1A C16A F3A 104.0(3) . . ?
F2A C16A C12A 113.7(3) . . ?
F1A C16A C12A 113.6(3) . . ?
F3A C16A C12A 111.0(3) . . ?
F6A C17A F5A 107.2(3) . . ?
F6A C17A F4A 105.4(3) . . ?
F5A C17A F4A 104.1(3) . . ?
F6A C17A C14A 113.2(3) . . ?
F5A C17A C14A 113.2(3) . . ?
F4A C17A C14A 112.9(3) . . ?
N1B C1B C2B 111.4(3) . . ?
N1B C1B H1B 124.3 . . ?
C2B C1B H1B 124.3 . . ?
C1B N1B N2B 105.7(2) . . ?
C1B N1B Tl1 129.5(2) . . ?
N2B N1B Tl1 124.34(16) . . ?
N2B B1B N6B 108.7(2) . . ?
N2B B1B N4B 106.3(2) . . ?
N6B B1B N4B 109.9(2) . . ?
N2B B1B C10B 111.9(2) . . ?
N6B B1B C10B 110.4(2) . . ?
N4B B1B C10B 109.5(2) . . ?
C3B C2B C1B 104.7(3) . . ?
C3B C2B H2B 127.7 . . ?
C1B C2B H2B 127.7 . . ?
C3B N2B N1B 110.0(2) . . ?
C3B N2B B1B 129.9(2) . . ?
N1B N2B B1B 120.0(2) . . ?
N2B C3B C2B 108.2(3) . . ?
N2B C3B H3B 125.9 . . ?
C2B C3B H3B 125.9 . . ?
C4B N3B N4B 105.5(2) . . ?
C4B N3B Tl2 126.9(2) . . ?
N4B N3B Tl2 115.45(17) . . ?
N3B C4B C5B 111.8(3) . . ?
N3B C4B H4B 124.1 . . ?
C5B C4B H4B 124.1 . . ?
C6B N4B N3B 109.8(2) . . ?
C6B N4B B1B 128.3(2) . . ?
N3B N4B B1B 121.5(2) . . ?
C6B C5B C4B 104.4(3) . . ?
C6B C5B H5B 127.8 . . ?
C4B C5B H5B 127.8 . . ?
C7B N5B N6B 106.4(2) . . ?
C7B N5B Tl2 130.1(2) . . ?
N6B N5B Tl2 122.29(17) . . ?
N4B C6B C5B 108.5(3) . . ?
N4B C6B H6B 125.7 . . ?
C5B C6B H6B 125.7 . . ?
C9B N6B N5B 109.1(2) . . ?
C9B N6B B1B 130.4(2) . . ?
N5B N6B B1B 120.5(2) . . ?
N5B C7B C8B 111.1(3) . . ?
N5B C7B H7B 124.5 . . ?
C8B C7B H7B 124.5 . . ?
C9B C8B C7B 104.6(3) . . ?
C9B C8B H8B 127.7 . . ?
C7B C8B H8B 127.7 . . ?
N6B C9B C8B 108.8(3) . . ?
N6B C9B H9B 125.6 . . ?
C8B C9B H9B 125.6 . . ?
C15B C10B C11B 117.1(2) . . ?
C15B C10B B1B 122.0(2) . . ?
C11B C10B B1B 121.0(2) . . ?
C12B C11B C10B 121.6(3) . . ?
C12B C11B H11B 119.2 . . ?
C10B C11B H11B 119.2 . . ?
C13B C12B C11B 120.8(3) . . ?
C13B C12B C16B 119.5(3) . . ?
C11B C12B C16B 119.7(3) . . ?
C12B C13B C14B 118.2(3) . . ?
C12B C13B H13B 120.9 . . ?
C14B C13B H13B 120.9 . . ?
C15B C14B C13B 121.2(3) . . ?
C15B C14B C17B 120.7(3) . . ?
C13B C14B C17B 118.1(3) . . ?
C14B C15B C10B 121.1(3) . . ?
C14B C15B H15B 119.4 . . ?
C10B C15B H15B 119.4 . . ?
F3B C16B F2B 110.0(3) . . ?
F3B C16B F1B 104.2(3) . . ?
F2B C16B F1B 103.6(3) . . ?
F3B C16B C12B 112.3(3) . . ?
F2B C16B C12B 112.3(3) . . ?
F1B C16B C12B 113.8(3) . . ?
F4B C17B F6B 111.5(4) . . ?
F4B C17B F5B 103.1(4) . . ?
F6B C17B F5B 103.4(4) . . ?
F4B C17B C14B 113.3(3) . . ?
F6B C17B C14B 114.2(3) . . ?
F5B C17B C14B 110.3(4) . . ?
N1C C1C C2C 111.3(3) . . ?
N1C C1C H1C 124.4 . . ?
C2C C1C H1C 124.4 . . ?
C1C N1C N2C 105.7(2) . . ?
C1C N1C Tl2 125.0(2) . . ?
N2C N1C Tl2 127.85(17) . . ?
N6C B1C N4C 111.3(2) . . ?
N6C B1C N2C 105.5(2) . . ?
N4C B1C N2C 107.8(2) . . ?
N6C B1C C10C 111.8(2) . . ?
N4C B1C C10C 109.1(2) . . ?
N2C B1C C10C 111.2(2) . . ?
C3C C2C C1C 104.6(3) . . ?
C3C C2C H2C 127.7 . . ?
C1C C2C H2C 127.7 . . ?
C3C N2C N1C 109.9(2) . . ?
C3C N2C B1C 128.1(2) . . ?
N1C N2C B1C 121.9(2) . . ?
N2C C3C C2C 108.5(3) . . ?
N2C C3C H3C 125.7 . . ?
C2C C3C H3C 125.7 . . ?
C4C N3C N4C 106.6(3) . . ?
C4C N3C Tl3 131.2(2) . . ?
N4C N3C Tl3 121.97(18) . . ?
N3C C4C C5C 111.0(3) . . ?
N3C C4C H4C 124.5 . . ?
C5C C4C H4C 124.5 . . ?
C6C N4C N3C 108.7(2) . . ?
C6C N4C B1C 130.7(2) . . ?
N3C N4C B1C 120.6(2) . . ?
C6C C5C C4C 104.3(3) . . ?
C6C C5C H5C 127.8 . . ?
C4C C5C H5C 127.8 . . ?
C7C N5C N6C 105.8(3) . . ?
C7C N5C Tl3 127.1(2) . . ?
N6C N5C Tl3 121.31(17) . . ?
N4C C6C C5C 109.4(3) . . ?
N4C C6C H6C 125.3 . . ?
C5C C6C H6C 125.3 . . ?
C9C N6C N5C 109.5(2) . . ?
C9C N6C B1C 129.9(2) . . ?
N5C N6C B1C 119.8(2) . . ?
N5C C7C C8C 111.4(3) . . ?
N5C C7C H7C 124.3 . . ?
C8C C7C H7C 124.3 . . ?
C9C C8C C7C 104.7(3) . . ?
C9C C8C H8C 127.7 . . ?
C7C C8C H8C 127.7 . . ?
N6C C9C C8C 108.7(3) . . ?
N6C C9C H9C 125.7 . . ?
C8C C9C H9C 125.7 . . ?
C11C C10C C15C 116.8(3) . . ?
C11C C10C B1C 121.0(2) . . ?
C15C C10C B1C 122.0(2) . . ?
C12C C11C C10C 121.7(3) . . ?
C12C C11C H11C 119.2 . . ?
C10C C11C H11C 119.2 . . ?
C13C C12C C11C 120.9(3) . . ?
C13C C12C C16C 119.9(3) . . ?
C11C C12C C16C 119.1(3) . . ?
C12C C13C C14C 118.5(3) . . ?
C12C C13C H13C 120.7 . . ?
C14C C13C H13C 120.7 . . ?
C15C C14C C13C 120.5(3) . . ?
C15C C14C C17C 121.5(3) . . ?
C13C C14C C17C 117.9(3) . . ?
C14C C15C C10C 121.6(3) . . ?
C14C C15C H15C 119.2 . . ?
C10C C15C H15C 119.2 . . ?
F1C C16C F2C 105.2(3) . . ?
F1C C16C F3C 106.4(3) . . ?
F2C C16C F3C 106.6(3) . . ?
F1C C16C C12C 112.9(3) . . ?
F2C C16C C12C 112.4(3) . . ?
F3C C16C C12C 112.8(3) . . ?
F6C C17C F5C 107.1(3) . . ?
F6C C17C F4C 106.2(2) . . ?
F5C C17C F4C 106.2(3) . . ?
F6C C17C C14C 112.6(3) . . ?
F5C C17C C14C 113.0(2) . . ?
F4C C17C C14C 111.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3A C1A N1A N2A -0.3(4) . . . . ?
C3A C1A N1A Tl1 -175.8(2) . . . . ?
C3A C2A N2A N1A -1.3(4) . . . . ?
C3A C2A N2A B1A -168.7(3) . . . . ?
C1A N1A N2A C2A 1.0(4) . . . . ?
Tl1 N1A N2A C2A 176.7(2) . . . . ?
C1A N1A N2A B1A 169.5(3) . . . . ?
Tl1 N1A N2A B1A -14.7(4) . . . . ?
N6A B1A N2A C2A -10.0(4) . . . . ?
N4A B1A N2A C2A -125.6(3) . . . . ?
C10A B1A N2A C2A 113.4(3) . . . . ?
N6A B1A N2A N1A -176.1(2) . . . . ?
N4A B1A N2A N1A 68.3(3) . . . . ?
C10A B1A N2A N1A -52.7(3) . . . . ?
N2A C2A C3A C1A 1.1(4) . . . . ?
N1A C1A C3A C2A -0.5(4) . . . . ?
N4A N3A C4A C5A 0.5(4) . . . . ?
Tl1 N3A C4A C5A -154.5(3) . . . . ?
C4A N3A N4A C6A -1.3(3) . . . . ?
Tl1 N3A N4A C6A 154.0(2) . . . . ?
C4A N3A N4A B1A -172.0(3) . . . . ?
Tl1 N3A N4A B1A -16.7(3) . . . . ?
N6A B1A N4A C6A 25.7(4) . . . . ?
N2A B1A N4A C6A 142.1(3) . . . . ?
C10A B1A N4A C6A -97.7(3) . . . . ?
N6A B1A N4A N3A -165.5(2) . . . . ?
N2A B1A N4A N3A -49.2(3) . . . . ?
C10A B1A N4A N3A 71.1(3) . . . . ?
N3A C4A C5A C6A 0.4(5) . . . . ?
N3A N4A C6A C5A 1.6(4) . . . . ?
B1A N4A C6A C5A 171.3(3) . . . . ?
C4A C5A C6A N4A -1.2(4) . . . . ?
C9A N5A N6A C7A 0.2(4) . . . . ?
Tl3 N5A N6A C7A -175.2(2) 2_545 . . . ?
C9A N5A N6A B1A 176.9(3) . . . . ?
Tl3 N5A N6A B1A 1.5(4) 2_545 . . . ?
N2A B1A N6A C7A 109.9(3) . . . . ?
N4A B1A N6A C7A -131.1(3) . . . . ?
C10A B1A N6A C7A -10.2(5) . . . . ?
N2A B1A N6A N5A -66.0(3) . . . . ?
N4A B1A N6A N5A 53.0(3) . . . . ?
C10A B1A N6A N5A 173.9(3) . . . . ?
N5A N6A C7A C8A -0.2(4) . . . . ?
B1A N6A C7A C8A -176.4(3) . . . . ?
N6A C7A C8A C9A 0.1(4) . . . . ?
N6A N5A C9A C8A -0.1(4) . . . . ?
Tl3 N5A C9A C8A 174.3(3) 2_545 . . . ?
C7A C8A C9A N5A 0.0(5) . . . . ?
N6A B1A C10A C11A -97.3(3) . . . . ?
N2A B1A C10A C11A 143.3(3) . . . . ?
N4A B1A C10A C11A 21.5(3) . . . . ?
N6A B1A C10A C15A 87.1(3) . . . . ?
N2A B1A C10A C15A -32.3(3) . . . . ?
N4A B1A C10A C15A -154.1(2) . . . . ?
C15A C10A C11A C12A 0.8(4) . . . . ?
B1A C10A C11A C12A -175.0(3) . . . . ?
C10A C11A C12A C13A -0.4(4) . . . . ?
C10A C11A C12A C16A 177.3(3) . . . . ?
C11A C12A C13A C14A -0.1(4) . . . . ?
C16A C12A C13A C14A -177.9(3) . . . . ?
C12A C13A C14A C15A 0.3(4) . . . . ?
C12A C13A C14A C17A -178.2(3) . . . . ?
C13A C14A C15A C10A 0.1(4) . . . . ?
C17A C14A C15A C10A 178.6(3) . . . . ?
C11A C10A C15A C14A -0.6(4) . . . . ?
B1A C10A C15A C14A 175.1(3) . . . . ?
C13A C12A C16A F2A -26.5(5) . . . . ?
C11A C12A C16A F2A 155.8(3) . . . . ?
C13A C12A C16A F1A -154.1(3) . . . . ?
C11A C12A C16A F1A 28.2(5) . . . . ?
C13A C12A C16A F3A 89.2(4) . . . . ?
C11A C12A C16A F3A -88.6(4) . . . . ?
C13A C14A C17A F6A -34.2(4) . . . . ?
C15A C14A C17A F6A 147.3(3) . . . . ?
C13A C14A C17A F5A -156.5(3) . . . . ?
C15A C14A C17A F5A 25.0(4) . . . . ?
C13A C14A C17A F4A 85.5(4) . . . . ?
C15A C14A C17A F4A -93.0(4) . . . . ?
C2B C1B N1B N2B -0.1(4) . . . . ?
C2B C1B N1B Tl1 -172.3(3) . . . . ?
N1B C1B C2B C3B -0.2(5) . . . . ?
C1B N1B N2B C3B 0.4(4) . . . . ?
Tl1 N1B N2B C3B 173.1(2) . . . . ?
C1B N1B N2B B1B 176.6(3) . . . . ?
Tl1 N1B N2B B1B -10.7(3) . . . . ?
N6B B1B N2B C3B 110.9(3) . . . . ?
N4B B1B N2B C3B -130.8(3) . . . . ?
C10B B1B N2B C3B -11.2(4) . . . . ?
N6B B1B N2B N1B -64.4(3) . . . . ?
N4B B1B N2B N1B 53.9(3) . . . . ?
C10B B1B N2B N1B 173.4(2) . . . . ?
N1B N2B C3B C2B -0.5(4) . . . . ?
B1B N2B C3B C2B -176.2(3) . . . . ?
C1B C2B C3B N2B 0.4(4) . . . . ?
N4B N3B C4B C5B 0.7(4) . . . . ?
Tl2 N3B C4B C5B -139.4(3) . . . . ?
C4B N3B N4B C6B -0.9(3) . . . . ?
Tl2 N3B N4B C6B 144.44(19) . . . . ?
C4B N3B N4B B1B -174.4(3) . . . . ?
Tl2 N3B N4B B1B -29.0(3) . . . . ?
N2B B1B N4B C6B 27.4(4) . . . . ?
N6B B1B N4B C6B 144.9(3) . . . . ?
C10B B1B N4B C6B -93.7(3) . . . . ?
N2B B1B N4B N3B -160.4(2) . . . . ?
N6B B1B N4B N3B -42.9(3) . . . . ?
C10B B1B N4B N3B 78.5(3) . . . . ?
N3B C4B C5B C6B -0.2(4) . . . . ?
N3B N4B C6B C5B 0.9(3) . . . . ?
B1B N4B C6B C5B 173.8(3) . . . . ?
C4B C5B C6B N4B -0.4(4) . . . . ?
C7B N5B N6B C9B 0.1(3) . . . . ?
Tl2 N5B N6B C9B 168.91(19) . . . . ?
C7B N5B N6B B1B 179.1(3) . . . . ?
Tl2 N5B N6B B1B -12.1(3) . . . . ?
N2B B1B N6B C9B 5.7(4) . . . . ?
N4B B1B N6B C9B -110.3(3) . . . . ?
C10B B1B N6B C9B 128.7(3) . . . . ?
N2B B1B N6B N5B -173.1(2) . . . . ?
N4B B1B N6B N5B 70.9(3) . . . . ?
C10B B1B N6B N5B -50.0(3) . . . . ?
N6B N5B C7B C8B 0.2(4) . . . . ?
Tl2 N5B C7B C8B -167.5(2) . . . . ?
N5B C7B C8B C9B -0.3(4) . . . . ?
N5B N6B C9B C8B -0.3(3) . . . . ?
B1B N6B C9B C8B -179.1(3) . . . . ?
C7B C8B C9B N6B 0.4(4) . . . . ?
N2B B1B C10B C15B 86.7(3) . . . . ?
N6B B1B C10B C15B -34.5(3) . . . . ?
N4B B1B C10B C15B -155.7(2) . . . . ?
N2B B1B C10B C11B -93.4(3) . . . . ?
N6B B1B C10B C11B 145.4(2) . . . . ?
N4B B1B C10B C11B 24.2(3) . . . . ?
C15B C10B C11B C12B 0.0(4) . . . . ?
B1B C10B C11B C12B -179.9(2) . . . . ?
C10B C11B C12B C13B 0.1(4) . . . . ?
C10B C11B C12B C16B 178.4(3) . . . . ?
C11B C12B C13B C14B 0.0(4) . . . . ?
C16B C12B C13B C14B -178.3(3) . . . . ?
C12B C13B C14B C15B -0.3(5) . . . . ?
C12B C13B C14B C17B 179.6(3) . . . . ?
C13B C14B C15B C10B 0.5(5) . . . . ?
C17B C14B C15B C10B -179.4(3) . . . . ?
C11B C10B C15B C14B -0.3(4) . . . . ?
B1B C10B C15B C14B 179.6(3) . . . . ?
C13B C12B C16B F3B 88.9(4) . . . . ?
C11B C12B C16B F3B -89.4(4) . . . . ?
C13B C12B C16B F2B -35.7(4) . . . . ?
C11B C12B C16B F2B 145.9(3) . . . . ?
C13B C12B C16B F1B -153.0(3) . . . . ?
C11B C12B C16B F1B 28.6(4) . . . . ?
C15B C14B C17B F4B 132.2(4) . . . . ?
C13B C14B C17B F4B -47.6(6) . . . . ?
C15B C14B C17B F6B 3.1(6) . . . . ?
C13B C14B C17B F6B -176.8(4) . . . . ?
C15B C14B C17B F5B -112.8(4) . . . . ?
C13B C14B C17B F5B 67.3(4) . . . . ?
C2C C1C N1C N2C 0.7(4) . . . . ?
C2C C1C N1C Tl2 167.8(2) . . . . ?
N1C C1C C2C C3C -1.2(4) . . . . ?
C1C N1C N2C C3C 0.1(3) . . . . ?
Tl2 N1C N2C C3C -166.6(2) . . . . ?
C1C N1C N2C B1C 175.3(3) . . . . ?
Tl2 N1C N2C B1C 8.6(4) . . . . ?
N6C B1C N2C C3C -24.8(4) . . . . ?
N4C B1C N2C C3C -143.9(3) . . . . ?
C10C B1C N2C C3C 96.6(3) . . . . ?
N6C B1C N2C N1C 161.0(2) . . . . ?
N4C B1C N2C N1C 41.9(3) . . . . ?
C10C B1C N2C N1C -77.6(3) . . . . ?
N1C N2C C3C C2C -0.8(4) . . . . ?
B1C N2C C3C C2C -175.6(3) . . . . ?
C1C C2C C3C N2C 1.2(4) . . . . ?
N4C N3C C4C C5C -0.5(4) . . . . ?
Tl3 N3C C4C C5C 174.8(2) . . . . ?
C4C N3C N4C C6C 0.5(3) . . . . ?
Tl3 N3C N4C C6C -175.31(18) . . . . ?
C4C N3C N4C B1C -178.6(3) . . . . ?
Tl3 N3C N4C B1C 5.6(3) . . . . ?
N6C B1C N4C C6C 113.4(3) . . . . ?
N2C B1C N4C C6C -131.3(3) . . . . ?
C10C B1C N4C C6C -10.5(4) . . . . ?
N6C B1C N4C N3C -67.7(3) . . . . ?
N2C B1C N4C N3C 47.6(3) . . . . ?
C10C B1C N4C N3C 168.4(2) . . . . ?
N3C C4C C5C C6C 0.3(4) . . . . ?
N3C N4C C6C C5C -0.3(3) . . . . ?
B1C N4C C6C C5C 178.6(3) . . . . ?
C4C C5C C6C N4C 0.0(3) . . . . ?
C7C N5C N6C C9C 0.7(3) . . . . ?
Tl3 N5C N6C C9C -154.1(2) . . . . ?
C7C N5C N6C B1C 171.2(3) . . . . ?
Tl3 N5C N6C B1C 16.4(3) . . . . ?
N4C B1C N6C C9C -138.1(3) . . . . ?
N2C B1C N6C C9C 105.2(3) . . . . ?
C10C B1C N6C C9C -15.8(4) . . . . ?
N4C B1C N6C N5C 53.5(3) . . . . ?
N2C B1C N6C N5C -63.2(3) . . . . ?
C10C B1C N6C N5C 175.8(2) . . . . ?
N6C N5C C7C C8C -0.8(4) . . . . ?
Tl3 N5C C7C C8C 152.0(2) . . . . ?
N5C C7C C8C C9C 0.7(4) . . . . ?
N5C N6C C9C C8C -0.2(3) . . . . ?
B1C N6C C9C C8C -169.6(3) . . . . ?
C7C C8C C9C N6C -0.3(4) . . . . ?
N6C B1C C10C C11C 129.3(3) . . . . ?
N4C B1C C10C C11C -107.1(3) . . . . ?
N2C B1C C10C C11C 11.6(4) . . . . ?
N6C B1C C10C C15C -55.6(4) . . . . ?
N4C B1C C10C C15C 68.0(3) . . . . ?
N2C B1C C10C C15C -173.3(2) . . . . ?
C15C C10C C11C C12C -1.0(4) . . . . ?
B1C C10C C11C C12C 174.3(3) . . . . ?
C10C C11C C12C C13C 0.9(5) . . . . ?
C10C C11C C12C C16C -174.3(3) . . . . ?
C11C C12C C13C C14C 0.1(5) . . . . ?
C16C C12C C13C C14C 175.2(3) . . . . ?
C12C C13C C14C C15C -0.8(5) . . . . ?
C12C C13C C14C C17C -179.9(3) . . . . ?
C13C C14C C15C C10C 0.6(4) . . . . ?
C17C C14C C15C C10C 179.7(3) . . . . ?
C11C C10C C15C C14C 0.3(4) . . . . ?
B1C C10C C15C C14C -174.9(3) . . . . ?
C13C C12C C16C F1C 144.2(3) . . . . ?
C11C C12C C16C F1C -40.5(5) . . . . ?
C13C C12C C16C F2C -97.1(4) . . . . ?
C11C C12C C16C F2C 78.2(5) . . . . ?
C13C C12C C16C F3C 23.5(5) . . . . ?
C11C C12C C16C F3C -161.2(3) . . . . ?
C15C C14C C17C F6C 105.7(3) . . . . ?
C13C C14C C17C F6C -75.2(4) . . . . ?
C15C C14C C17C F5C -15.9(4) . . . . ?
C13C C14C C17C F5C 163.3(3) . . . . ?
C15C C14C C17C F4C -135.2(3) . . . . ?
C13C C14C C17C F4C 43.9(4) . . . . ?

_refine_diff_density_max         1.153
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.105



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/heptane'
####################################################################### 
# 
# 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_22120zz
_database_code_depnum_ccdc_archive 'CCDC 2244259'
loop_
_audit_author_name
_audit_author_address
'Victor G. Young'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            22120zz
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 B2 F12 Fe N12'
_chemical_formula_sum            'C34 H24 B2 F12 Fe N12'
_chemical_formula_weight         906.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   15.6527(16)
_cell_length_b                   16.2542(16)
_cell_length_c                   16.687(2)
_cell_angle_alpha                104.507(4)
_cell_angle_beta                 105.302(4)
_cell_angle_gamma                103.887(4)
_cell_volume                     3745.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2941
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.09

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.6290
_exptl_transmission_factor_max   0.6478
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_absorpt_special_details   ?
_exptl_special_details           'Prof. P. Fischer'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   micro-focus
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            155918
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22921
_reflns_number_gt                18614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+4.1371P] 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         22921
_refine_ls_number_parameters     1115
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.045
_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
Fe1A Fe 0.500000 0.000000 1.000000 0.01569(7) Uani 1 2 d S . P . .
N1A N 0.40354(10) 0.05836(10) 1.00135(9) 0.0182(3) Uani 1 1 d . . . . .
N2A N 0.35725(10) 0.07606(9) 0.92891(9) 0.0168(2) Uani 1 1 d . . . . .
C1A C 0.38181(12) 0.10072(12) 1.06880(11) 0.0211(3) Uani 1 1 d . . . . .
H1A H 0.403282 0.098694 1.126872 0.025 Uiso 1 1 calc R U . . .
C2A C 0.32309(12) 0.14835(12) 1.04182(12) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.297462 0.184092 1.076678 0.026 Uiso 1 1 calc R U . . .
C3A C 0.31030(11) 0.13238(11) 0.95380(11) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.274509 0.156740 0.916570 0.023 Uiso 1 1 calc R U . . .
N3A N 0.54414(10) 0.07202(10) 0.93037(9) 0.0185(3) Uani 1 1 d . . . . .
N4A N 0.48194(10) 0.08515(10) 0.86400(9) 0.0180(3) Uani 1 1 d . . . . .
C4A C 0.62898(12) 0.12532(13) 0.94256(12) 0.0234(3) Uani 1 1 d . . . . .
H4A H 0.685653 0.128878 0.984155 0.028 Uiso 1 1 calc R U . . .
C5A C 0.62284(13) 0.17544(13) 0.88534(13) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.672649 0.218589 0.880698 0.031 Uiso 1 1 calc R U . . .
C6A C 0.52873(13) 0.14837(12) 0.83733(12) 0.0228(3) Uani 1 1 d . . . . .
H6A H 0.501217 0.170410 0.792884 0.027 Uiso 1 1 calc R U . . .
N5A N 0.41057(10) -0.09083(10) 0.89006(9) 0.0185(3) Uani 1 1 d . . . . .
N6A N 0.36102(10) -0.06457(10) 0.82659(9) 0.0173(3) Uani 1 1 d . . . . .
C7A C 0.38068(13) -0.18071(12) 0.86054(12) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.403680 -0.216961 0.891648 0.027 Uiso 1 1 calc R U . . .
C8A C 0.31063(14) -0.21389(12) 0.77721(12) 0.0251(3) Uani 1 1 d . . . . .
H8A H 0.277259 -0.275002 0.741831 0.030 Uiso 1 1 calc R U . . .
C9A C 0.30080(12) -0.13830(12) 0.75787(11) 0.0210(3) Uani 1 1 d . . . . .
H9A H 0.258866 -0.137938 0.705236 0.025 Uiso 1 1 calc R U . . .
B1A B 0.37595(13) 0.03741(13) 0.84223(12) 0.0173(3) Uani 1 1 d . . . . .
C10A C 0.30851(12) 0.04360(11) 0.75364(11) 0.0195(3) Uani 1 1 d . . . . .
C11A C 0.33467(13) 0.03162(12) 0.67826(12) 0.0235(3) Uani 1 1 d . . . . .
H11A H 0.394971 0.027161 0.682277 0.028 Uiso 1 1 calc R U . . .
C12A C 0.27407(14) 0.02618(13) 0.59791(12) 0.0264(4) Uani 1 1 d . . . . .
C13A C 0.18581(15) 0.03343(13) 0.58927(13) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.145253 0.031230 0.534645 0.035 Uiso 1 1 calc R U . . .
C14A C 0.15866(13) 0.04398(13) 0.66273(13) 0.0258(4) Uani 1 1 d . . . . .
C15A C 0.21795(13) 0.04746(12) 0.74295(12) 0.0218(3) Uani 1 1 d . . . . .
H15A H 0.196455 0.052588 0.791587 0.026 Uiso 1 1 calc R U . . .
C16A C 0.30244(16) 0.00730(15) 0.51768(13) 0.0337(4) Uani 1 1 d . . . . .
F1A F 0.39190(15) 0.0368(2) 0.53524(12) 0.1279(14) Uani 1 1 d . . . . .
F2A F 0.27736(19) -0.07892(12) 0.47502(15) 0.0867(8) Uani 1 1 d . . . . .
F3A F 0.2647(3) 0.0399(2) 0.45908(15) 0.1146(11) Uani 1 1 d . . . . .
C17A C 0.06331(17) 0.05063(19) 0.65525(16) 0.0417(5) Uani 1 1 d . . . . .
F4A F -0.00214(14) -0.02894(18) 0.6194(3) 0.1206(12) Uani 1 1 d . . . . .
F5A F 0.05599(18) 0.0886(3) 0.72736(14) 0.168(2) Uani 1 1 d . . . . .
F6A F 0.03363(17) 0.0895(2) 0.59952(19) 0.1002(9) Uani 1 1 d . . . . .
Fe1B Fe 0.000000 0.000000 0.000000 0.01627(7) Uani 1 2 d S . P . .
N1B N -0.03300(10) 0.06230(9) 0.09866(10) 0.0187(3) Uani 1 1 d . . . . .
N2B N 0.03306(10) 0.12936(10) 0.17145(10) 0.0198(3) Uani 1 1 d . . . . .
C1B C -0.11606(12) 0.05663(12) 0.10866(12) 0.0221(3) Uani 1 1 d . . . . .
H1B H -0.174583 0.015245 0.067658 0.026 Uiso 1 1 calc R U . . .
C2B C -0.10442(13) 0.12025(12) 0.18796(13) 0.0245(3) Uani 1 1 d . . . . .
H2B H -0.151742 0.130427 0.211074 0.029 Uiso 1 1 calc R U . . .
C3B C -0.00943(13) 0.16496(12) 0.22529(12) 0.0225(3) Uani 1 1 d . . . . .
H3B H 0.021214 0.212931 0.279912 0.027 Uiso 1 1 calc R U . . .
N3B N 0.10893(10) -0.00574(10) 0.08499(10) 0.0196(3) Uani 1 1 d . . . . .
N4B N 0.16232(10) 0.06860(10) 0.15672(10) 0.0205(3) Uani 1 1 d . . . . .
C4B C 0.14648(13) -0.07032(13) 0.09257(13) 0.0252(4) Uani 1 1 d . . . . .
H4B H 0.123381 -0.129579 0.051244 0.030 Uiso 1 1 calc R U . . .
C5B C 0.22451(15) -0.03836(14) 0.16986(14) 0.0311(4) Uani 1 1 d . . . . .
H5B H 0.263804 -0.070293 0.190985 0.037 Uiso 1 1 calc R U . . .
C6B C 0.23181(13) 0.04939(14) 0.20850(13) 0.0284(4) Uani 1 1 d . . . . .
H6B H 0.278041 0.089925 0.262680 0.034 Uiso 1 1 calc R U . . .
N5B N 0.07701(10) 0.11810(9) 0.00746(10) 0.0192(3) Uani 1 1 d . . . . .
N6B N 0.12848(10) 0.18371(9) 0.08736(10) 0.0195(3) Uani 1 1 d . . . . .
C7B C 0.07688(13) 0.15686(12) -0.05417(13) 0.0236(3) Uani 1 1 d . . . . .
H7B H 0.047051 0.126379 -0.115848 0.028 Uiso 1 1 calc R U . . .
C8B C 0.12710(14) 0.24902(13) -0.01481(14) 0.0277(4) Uani 1 1 d . . . . .
H8B H 0.137956 0.292209 -0.043398 0.033 Uiso 1 1 calc R U . . .
C9B C 0.15715(13) 0.26325(12) 0.07409(14) 0.0245(4) Uani 1 1 d . . . . .
H9B H 0.192358 0.319686 0.119058 0.029 Uiso 1 1 calc R U . . .
B1B B 0.13512(13) 0.15557(13) 0.17118(13) 0.0202(3) Uani 1 1 d . . . . .
C10B C 0.21015(12) 0.22939(12) 0.26288(12) 0.0236(3) Uani 1 1 d . . . . .
C11B C 0.28852(13) 0.29604(13) 0.26812(13) 0.0280(4) Uani 1 1 d . . . . .
H11B H 0.297410 0.301572 0.215301 0.034 Uiso 1 1 calc R U . . .
C12B C 0.35417(14) 0.35477(14) 0.34919(14) 0.0326(4) Uani 1 1 d . . . . .
C13B C 0.34492(15) 0.34742(15) 0.42755(14) 0.0342(5) Uani 1 1 d . . . . .
H13B H 0.389078 0.388234 0.482670 0.041 Uiso 1 1 calc R U . . .
C14B C 0.26966(15) 0.27904(14) 0.42369(13) 0.0294(4) Uani 1 1 d . . . . .
C15B C 0.20359(14) 0.22116(13) 0.34302(13) 0.0265(4) Uani 1 1 d . . . . .
H15B H 0.152650 0.174793 0.342043 0.032 Uiso 1 1 calc R U . . .
C16B C 0.43539(16) 0.42857(19) 0.35246(16) 0.0455(6) Uani 1 1 d . . . . .
F1B F 0.44930(15) 0.41744(17) 0.27657(13) 0.1011(10) Uani 1 1 d . . . . .
F2B F 0.42346(13) 0.50900(12) 0.37500(14) 0.0656(5) Uani 1 1 d . . . . .
F3B F 0.51544(10) 0.43772(13) 0.41327(13) 0.0637(5) Uani 1 1 d . . . . .
C17B C 0.26266(18) 0.26824(17) 0.50869(15) 0.0382(5) Uani 1 1 d . . . . .
F4B F 0.26405(18) 0.34351(12) 0.56375(12) 0.0749(6) Uani 1 1 d . . . . .
F5B F 0.18433(13) 0.20592(13) 0.49827(11) 0.0624(5) Uani 1 1 d . . . . .
F6B F 0.33263(15) 0.24507(17) 0.55036(13) 0.0747(6) Uani 1 1 d . . . . .
Fe1C Fe 0.000000 0.500000 0.500000 0.01514(7) Uani 1 2 d S . P . .
N1C N 0.03513(10) 0.62501(10) 0.50463(10) 0.0189(3) Uani 1 1 d . . . . .
N2C N 0.12168(10) 0.66484(10) 0.50361(10) 0.0189(3) Uani 1 1 d . . . . .
C1C C -0.00787(14) 0.68676(13) 0.51060(14) 0.0266(4) Uani 1 1 d . . . . .
H1C H -0.069554 0.676841 0.512424 0.032 Uiso 1 1 calc R U . . .
C2C C 0.05096(16) 0.76826(14) 0.51379(16) 0.0334(4) Uani 1 1 d . . . . .
H2C H 0.037882 0.823040 0.518258 0.040 Uiso 1 1 calc R U . . .
C3C C 0.13187(14) 0.75157(12) 0.50903(14) 0.0276(4) Uani 1 1 d . . . . .
H3C H 0.185941 0.793762 0.509457 0.033 Uiso 1 1 calc R U . . .
N3C N 0.12552(10) 0.52945(10) 0.58692(9) 0.0188(3) Uani 1 1 d . . . . .
N4C N 0.20502(10) 0.57435(10) 0.57570(9) 0.0184(3) Uani 1 1 d . . . . .
C4C C 0.15328(13) 0.49989(12) 0.65395(12) 0.0229(3) Uani 1 1 d . . . . .
H4C H 0.112396 0.467784 0.677106 0.027 Uiso 1 1 calc R U . . .
C5C C 0.25048(13) 0.52269(13) 0.68516(12) 0.0253(4) Uani 1 1 d . . . . .
H5C H 0.287886 0.509594 0.732084 0.030 Uiso 1 1 calc R U . . .
C6C C 0.28060(12) 0.56837(12) 0.63316(12) 0.0223(3) Uani 1 1 d . . . . .
H6C H 0.343850 0.591766 0.636992 0.027 Uiso 1 1 calc R U . . .
N5C N 0.05253(10) 0.47296(10) 0.40519(9) 0.0183(3) Uani 1 1 d . . . . .
N6C N 0.13932(10) 0.52452(10) 0.41413(9) 0.0188(3) Uani 1 1 d . . . . .
C7C C 0.02530(13) 0.40111(12) 0.33314(12) 0.0230(3) Uani 1 1 d . . . . .
H7C H -0.033618 0.354626 0.310375 0.028 Uiso 1 1 calc R U . . .
C8C C 0.09566(14) 0.40377(13) 0.29577(13) 0.0264(4) Uani 1 1 d . . . . .
H8C H 0.094471 0.360941 0.244554 0.032 Uiso 1 1 calc R U . . .
C9C C 0.16711(13) 0.48234(13) 0.34978(12) 0.0237(3) Uani 1 1 d . . . . .
H9C H 0.225992 0.503380 0.342989 0.028 Uiso 1 1 calc R U . . .
B1C B 0.19056(13) 0.61066(13) 0.49669(12) 0.0188(3) Uani 1 1 d . . . . .
C10C C 0.28358(12) 0.67617(12) 0.49319(11) 0.0210(3) Uani 1 1 d . . . . .
C11C C 0.28647(13) 0.69004(13) 0.41401(12) 0.0268(4) Uani 1 1 d . . . . .
H11C H 0.235452 0.655299 0.360828 0.032 Uiso 1 1 calc R U . . .
C12C C 0.36237(14) 0.75350(15) 0.41191(13) 0.0304(4) Uani 1 1 d . . . . .
C13C C 0.43779(14) 0.80599(15) 0.48818(13) 0.0307(4) Uani 1 1 d . . . . .
H13C H 0.490330 0.848234 0.486274 0.037 Uiso 1 1 calc R U . . .
C14C C 0.43466(12) 0.79538(14) 0.56686(12) 0.0255(4) Uani 1 1 d . . . . .
C15C C 0.35875(12) 0.73203(13) 0.56964(12) 0.0224(3) Uani 1 1 d . . . . .
H15C H 0.358084 0.726679 0.624892 0.027 Uiso 1 1 calc R U . . .
C16C C 0.36371(19) 0.76861(18) 0.32716(15) 0.0493(7) Uani 1 1 d D . . . .
F1C F 0.2877(2) 0.7294(4) 0.26244(19) 0.0923(18) Uani 0.668(3) 1 d D . P . .
F2C F 0.4239(4) 0.7292(4) 0.2971(3) 0.1037(14) Uani 0.668(3) 1 d D . P . .
F3C F 0.3983(4) 0.8519(2) 0.3359(2) 0.0881(15) Uani 0.668(3) 1 d D . P . .
F1C' F 0.4332(5) 0.8280(7) 0.3319(5) 0.0923(18) Uani 0.332(3) 1 d D . P . .
F2C' F 0.2889(7) 0.8065(8) 0.3006(5) 0.1037(14) Uani 0.332(3) 1 d D . P . .
F3C' F 0.3376(9) 0.7038(4) 0.2610(4) 0.0881(15) Uani 0.332(3) 1 d D . P . .
C17C C 0.51309(14) 0.85359(15) 0.65109(14) 0.0318(4) Uani 1 1 d . . . . .
F4C F 0.58201(11) 0.90781(16) 0.63907(11) 0.0784(7) Uani 1 1 d . . . . .
F5C F 0.48532(12) 0.90649(13) 0.70693(12) 0.0680(6) Uani 1 1 d . . . . .
F6C F 0.54803(12) 0.80563(11) 0.69669(11) 0.0558(4) Uani 1 1 d . . . . .
Fe1D Fe 1.000000 0.500000 0.000000 0.01730(7) Uani 1 2 d S . P . .
N1D N 0.87804(10) 0.50330(10) -0.06448(10) 0.0202(3) Uani 1 1 d . . . . .
N2D N 0.81422(10) 0.51036(10) -0.02318(10) 0.0197(3) Uani 1 1 d . . . . .
C1D C 0.83730(13) 0.49724(13) -0.14742(12) 0.0242(3) Uani 1 1 d . . . . .
H1D H 0.866093 0.491737 -0.191100 0.029 Uiso 1 1 calc R U . . .
C2D C 0.74602(14) 0.50009(14) -0.16135(13) 0.0273(4) Uani 1 1 d . . . . .
H2D H 0.701964 0.497018 -0.214478 0.033 Uiso 1 1 calc R U . . .
C3D C 0.73408(13) 0.50832(13) -0.08135(13) 0.0243(3) Uani 1 1 d . . . . .
H3D H 0.679006 0.511960 -0.068919 0.029 Uiso 1 1 calc R U . . .
N3D N 0.93242(10) 0.41211(10) 0.04408(10) 0.0201(3) Uani 1 1 d . . . . .
N4D N 0.86336(10) 0.42552(10) 0.07654(10) 0.0203(3) Uani 1 1 d . . . . .
C4D C 0.94422(13) 0.33616(12) 0.05427(13) 0.0237(3) Uani 1 1 d . . . . .
H4D H 0.987469 0.310216 0.036663 0.028 Uiso 1 1 calc R U . . .
C5D C 0.88390(13) 0.30045(13) 0.09448(13) 0.0262(4) Uani 1 1 d . . . . .
H5D H 0.877944 0.247011 0.109133 0.031 Uiso 1 1 calc R U . . .
C6D C 0.83490(13) 0.35927(13) 0.10833(12) 0.0238(3) Uani 1 1 d . . . . .
H6D H 0.788724 0.354118 0.135706 0.029 Uiso 1 1 calc R U . . .
N5D N 1.00342(11) 0.59706(10) 0.10052(10) 0.0215(3) Uani 1 1 d . . . . .
N6D N 0.92992(11) 0.59121(10) 0.13117(10) 0.0213(3) Uani 1 1 d . . . . .
C7D C 1.07529(14) 0.66739(13) 0.15989(14) 0.0294(4) Uani 1 1 d . . . . .
H7D H 1.134942 0.688141 0.154478 0.035 Uiso 1 1 calc R U . . .
C8D C 1.05032(16) 0.70617(16) 0.23116(15) 0.0372(5) Uani 1 1 d . . . . .
H8D H 1.088473 0.756509 0.282395 0.045 Uiso 1 1 calc R U . . .
C9D C 0.95880(15) 0.65582(14) 0.21113(13) 0.0302(4) Uani 1 1 d . . . . .
H9D H 0.921760 0.664732 0.247297 0.036 Uiso 1 1 calc R U . . .
B1D B 0.83721(14) 0.51167(13) 0.07404(13) 0.0199(3) Uani 1 1 d . . . . .
C10D C 0.74674(13) 0.51700(12) 0.10130(12) 0.0216(3) Uani 1 1 d . . . . .
C11D C 0.73741(13) 0.59864(12) 0.14413(13) 0.0235(3) Uani 1 1 d . . . . .
H11D H 0.787555 0.652893 0.160414 0.028 Uiso 1 1 calc R U . . .
C12D C 0.65690(13) 0.60272(12) 0.16355(12) 0.0235(3) Uani 1 1 d . . . . .
C13D C 0.58082(13) 0.52589(13) 0.13822(13) 0.0240(3) Uani 1 1 d . . . . .
H13D H 0.526185 0.528515 0.152009 0.029 Uiso 1 1 calc R U . . .
C14D C 0.58676(12) 0.44443(12) 0.09180(12) 0.0220(3) Uani 1 1 d . . . . .
C15D C 0.66763(12) 0.43990(12) 0.07354(12) 0.0220(3) Uani 1 1 d . . . . .
H15D H 0.669445 0.383447 0.041590 0.026 Uiso 1 1 calc R U . . .
C16D C 0.65332(16) 0.69255(14) 0.21178(15) 0.0310(4) Uani 1 1 d . . . . .
F1D F 0.65001(17) 0.74470(11) 0.16267(12) 0.0666(6) Uani 1 1 d . . . . .
F2D F 0.72944(12) 0.73833(11) 0.28345(11) 0.0541(4) Uani 1 1 d . . . . .
F3D F 0.58135(13) 0.68664(11) 0.23978(15) 0.0696(6) Uani 1 1 d . . . . .
C17D C 0.50563(13) 0.36081(13) 0.06668(14) 0.0279(4) Uani 1 1 d . . . . .
F4D F 0.42318(9) 0.37329(10) 0.03733(12) 0.0504(4) Uani 1 1 d . . . . .
F5D F 0.50721(9) 0.29175(9) 0.00487(10) 0.0402(3) Uani 1 1 d . . . . .
F6D F 0.50544(11) 0.33355(10) 0.13596(10) 0.0451(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
Fe1A N5A 1.9494(15) 2_657 ?
Fe1A N5A 1.9494(15) . ?
Fe1A N1A 1.9684(14) . ?
Fe1A N1A 1.9685(14) 2_657 ?
Fe1A N3A 1.9786(14) . ?
Fe1A N3A 1.9786(14) 2_657 ?
N1A C1A 1.335(2) . ?
N1A N2A 1.3716(19) . ?
N2A C3A 1.358(2) . ?
N2A B1A 1.558(2) . ?
C1A C2A 1.394(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.376(2) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
N3A C4A 1.331(2) . ?
N3A N4A 1.3672(19) . ?
N4A C6A 1.353(2) . ?
N4A B1A 1.552(2) . ?
C4A C5A 1.401(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N5A C7A 1.336(2) . ?
N5A N6A 1.3627(19) . ?
N6A C9A 1.356(2) . ?
N6A B1A 1.561(2) . ?
C7A C8A 1.401(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.379(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
B1A C10A 1.616(2) . ?
C10A C15A 1.400(2) . ?
C10A C11A 1.405(2) . ?
C11A C12A 1.391(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.387(3) . ?
C12A C16A 1.502(3) . ?
C13A C14A 1.385(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(2) . ?
C14A C17A 1.497(3) . ?
C15A H15A 0.9500 . ?
C16A F1A 1.291(3) . ?
C16A F3A 1.300(3) . ?
C16A F2A 1.309(3) . ?
C17A F5A 1.256(3) . ?
C17A F6A 1.299(3) . ?
C17A F4A 1.316(4) . ?
Fe1B N3B 1.9476(15) 2 ?
Fe1B N3B 1.9476(15) . ?
Fe1B N5B 1.9606(14) 2 ?
Fe1B N5B 1.9606(14) . ?
Fe1B N1B 1.9665(15) . ?
Fe1B N1B 1.9666(15) 2 ?
N1B C1B 1.338(2) . ?
N1B N2B 1.3657(19) . ?
N2B C3B 1.351(2) . ?
N2B B1B 1.553(2) . ?
C1B C2B 1.397(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.376(3) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
N3B C4B 1.337(2) . ?
N3B N4B 1.3616(19) . ?
N4B C6B 1.353(2) . ?
N4B B1B 1.552(2) . ?
C4B C5B 1.398(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N5B C7B 1.334(2) . ?
N5B N6B 1.368(2) . ?
N6B C9B 1.356(2) . ?
N6B B1B 1.563(3) . ?
C7B C8B 1.401(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.372(3) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
B1B C10B 1.617(3) . ?
C10B C11B 1.394(3) . ?
C10B C15B 1.404(3) . ?
C11B C12B 1.395(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.384(3) . ?
C12B C16B 1.502(3) . ?
C13B C14B 1.387(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.389(3) . ?
C14B C17B 1.501(3) . ?
C15B H15B 0.9500 . ?
C16B F1B 1.317(3) . ?
C16B F3B 1.336(3) . ?
C16B F2B 1.339(3) . ?
C17B F6B 1.324(3) . ?
C17B F4B 1.325(3) . ?
C17B F5B 1.328(3) . ?
Fe1C N1C 1.9493(14) . ?
Fe1C N1C 1.9493(14) 2_566 ?
Fe1C N5C 1.9707(14) 2_566 ?
Fe1C N5C 1.9708(14) . ?
Fe1C N3C 1.9722(15) 2_566 ?
Fe1C N3C 1.9722(15) . ?
N1C C1C 1.334(2) . ?
N1C N2C 1.3607(19) . ?
N2C C3C 1.357(2) . ?
N2C B1C 1.556(2) . ?
C1C C2C 1.400(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.375(3) . ?
C2C H2C 0.9500 . ?
C3C H3C 0.9500 . ?
N3C C4C 1.336(2) . ?
N3C N4C 1.3680(19) . ?
N4C C6C 1.353(2) . ?
N4C B1C 1.560(2) . ?
C4C C5C 1.392(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.377(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
N5C C7C 1.334(2) . ?
N5C N6C 1.3616(19) . ?
N6C C9C 1.354(2) . ?
N6C B1C 1.553(2) . ?
C7C C8C 1.399(3) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.378(3) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
B1C C10C 1.609(2) . ?
C10C C15C 1.397(2) . ?
C10C C11C 1.405(2) . ?
C11C C12C 1.389(3) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.386(3) . ?
C12C C16C 1.499(3) . ?
C13C C14C 1.378(3) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.393(2) . ?
C14C C17C 1.498(3) . ?
C15C H15C 0.9500 . ?
C16C F3C' 1.212(6) . ?
C16C F1C' 1.239(6) . ?
C16C F1C 1.266(3) . ?
C16C F3C 1.286(4) . ?
C16C F2C 1.388(5) . ?
C16C F2C' 1.468(7) . ?
F1C F3C' 0.973(10) . ?
F1C F2C' 1.248(10) . ?
F2C F3C' 1.239(11) . ?
F2C F1C' 1.522(11) . ?
F3C F1C' 0.749(12) . ?
F3C F2C' 1.570(10) . ?
C17C F4C 1.314(2) . ?
C17C F6C 1.330(3) . ?
C17C F5C 1.337(3) . ?
Fe1D N1D 1.9490(15) . ?
Fe1D N1D 1.9491(15) 2_765 ?
Fe1D N5D 1.9727(15) . ?
Fe1D N5D 1.9728(15) 2_765 ?
Fe1D N3D 1.9779(15) 2_765 ?
Fe1D N3D 1.9780(15) . ?
N1D C1D 1.329(2) . ?
N1D N2D 1.366(2) . ?
N2D C3D 1.356(2) . ?
N2D B1D 1.560(2) . ?
C1D C2D 1.400(3) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.374(3) . ?
C2D H2D 0.9500 . ?
C3D H3D 0.9500 . ?
N3D C4D 1.336(2) . ?
N3D N4D 1.368(2) . ?
N4D C6D 1.349(2) . ?
N4D B1D 1.557(2) . ?
C4D C5D 1.395(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N5D C7D 1.335(2) . ?
N5D N6D 1.370(2) . ?
N6D C9D 1.356(2) . ?
N6D B1D 1.561(2) . ?
C7D C8D 1.397(3) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.372(3) . ?
C8D H8D 0.9500 . ?
C9D H9D 0.9500 . ?
B1D C10D 1.612(3) . ?
C10D C11D 1.402(3) . ?
C10D C15D 1.407(2) . ?
C11D C12D 1.394(3) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.383(3) . ?
C12D C16D 1.502(3) . ?
C13D C14D 1.395(3) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.392(2) . ?
C14D C17D 1.497(3) . ?
C15D H15D 0.9500 . ?
C16D F1D 1.319(3) . ?
C16D F3D 1.321(3) . ?
C16D F2D 1.334(3) . ?
C17D F5D 1.331(2) . ?
C17D F4D 1.337(2) . ?
C17D F6D 1.338(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5A Fe1A N5A 180.0 2_657 . ?
N5A Fe1A N1A 92.65(6) 2_657 . ?
N5A Fe1A N1A 87.35(6) . . ?
N5A Fe1A N1A 87.35(6) 2_657 2_657 ?
N5A Fe1A N1A 92.64(6) . 2_657 ?
N1A Fe1A N1A 180.0 . 2_657 ?
N5A Fe1A N3A 91.30(6) 2_657 . ?
N5A Fe1A N3A 88.70(6) . . ?
N1A Fe1A N3A 88.38(6) . . ?
N1A Fe1A N3A 91.62(6) 2_657 . ?
N5A Fe1A N3A 88.70(6) 2_657 2_657 ?
N5A Fe1A N3A 91.30(6) . 2_657 ?
N1A Fe1A N3A 91.62(6) . 2_657 ?
N1A Fe1A N3A 88.38(6) 2_657 2_657 ?
N3A Fe1A N3A 180.0 . 2_657 ?
C1A N1A N2A 107.10(14) . . ?
C1A N1A Fe1A 130.25(12) . . ?
N2A N1A Fe1A 121.66(10) . . ?
C3A N2A N1A 108.66(13) . . ?
C3A N2A B1A 134.43(14) . . ?
N1A N2A B1A 116.59(13) . . ?
N1A C1A C2A 110.31(15) . . ?
N1A C1A H1A 124.8 . . ?
C2A C1A H1A 124.8 . . ?
C3A C2A C1A 105.09(15) . . ?
C3A C2A H2A 127.5 . . ?
C1A C2A H2A 127.5 . . ?
N2A C3A C2A 108.77(15) . . ?
N2A C3A H3A 125.6 . . ?
C2A C3A H3A 125.6 . . ?
C4A N3A N4A 106.90(14) . . ?
C4A N3A Fe1A 131.39(12) . . ?
N4A N3A Fe1A 120.98(11) . . ?
C6A N4A N3A 109.26(14) . . ?
C6A N4A B1A 132.66(15) . . ?
N3A N4A B1A 117.55(13) . . ?
N3A C4A C5A 110.39(16) . . ?
N3A C4A H4A 124.8 . . ?
C5A C4A H4A 124.8 . . ?
C6A C5A C4A 104.80(16) . . ?
C6A C5A H5A 127.6 . . ?
C4A C5A H5A 127.6 . . ?
N4A C6A C5A 108.63(16) . . ?
N4A C6A H6A 125.7 . . ?
C5A C6A H6A 125.7 . . ?
C7A N5A N6A 106.91(14) . . ?
C7A N5A Fe1A 133.61(12) . . ?
N6A N5A Fe1A 119.42(11) . . ?
C9A N6A N5A 109.41(14) . . ?
C9A N6A B1A 130.48(14) . . ?
N5A N6A B1A 120.05(13) . . ?
N5A C7A C8A 110.35(16) . . ?
N5A C7A H7A 124.8 . . ?
C8A C7A H7A 124.8 . . ?
C9A C8A C7A 104.79(16) . . ?
C9A C8A H8A 127.6 . . ?
C7A C8A H8A 127.6 . . ?
N6A C9A C8A 108.54(16) . . ?
N6A C9A H9A 125.7 . . ?
C8A C9A H9A 125.7 . . ?
N4A B1A N2A 104.65(13) . . ?
N4A B1A N6A 107.47(13) . . ?
N2A B1A N6A 107.24(13) . . ?
N4A B1A C10A 114.17(14) . . ?
N2A B1A C10A 116.27(14) . . ?
N6A B1A C10A 106.58(13) . . ?
C15A C10A C11A 116.60(16) . . ?
C15A C10A B1A 123.28(15) . . ?
C11A C10A B1A 119.47(15) . . ?
C12A C11A C10A 121.33(18) . . ?
C12A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
C13A C12A C11A 121.30(18) . . ?
C13A C12A C16A 119.10(18) . . ?
C11A C12A C16A 119.53(19) . . ?
C14A C13A C12A 117.94(17) . . ?
C14A C13A H13A 121.0 . . ?
C12A C13A H13A 121.0 . . ?
C13A C14A C15A 121.22(18) . . ?
C13A C14A C17A 119.26(18) . . ?
C15A C14A C17A 119.51(19) . . ?
C14A C15A C10A 121.54(17) . . ?
C14A C15A H15A 119.2 . . ?
C10A C15A H15A 119.2 . . ?
F1A C16A F3A 106.7(3) . . ?
F1A C16A F2A 104.8(3) . . ?
F3A C16A F2A 104.4(2) . . ?
F1A C16A C12A 113.65(18) . . ?
F3A C16A C12A 114.0(2) . . ?
F2A C16A C12A 112.39(18) . . ?
F5A C17A F6A 108.4(3) . . ?
F5A C17A F4A 107.5(3) . . ?
F6A C17A F4A 100.3(3) . . ?
F5A C17A C14A 114.1(2) . . ?
F6A C17A C14A 113.6(2) . . ?
F4A C17A C14A 111.9(2) . . ?
N3B Fe1B N3B 180.0 2 . ?
N3B Fe1B N5B 88.38(6) 2 2 ?
N3B Fe1B N5B 91.62(6) . 2 ?
N3B Fe1B N5B 91.62(6) 2 . ?
N3B Fe1B N5B 88.38(6) . . ?
N5B Fe1B N5B 180.0 2 . ?
N3B Fe1B N1B 90.97(6) 2 . ?
N3B Fe1B N1B 89.03(6) . . ?
N5B Fe1B N1B 92.10(6) 2 . ?
N5B Fe1B N1B 87.90(6) . . ?
N3B Fe1B N1B 89.03(6) 2 2 ?
N3B Fe1B N1B 90.97(6) . 2 ?
N5B Fe1B N1B 87.90(6) 2 2 ?
N5B Fe1B N1B 92.10(6) . 2 ?
N1B Fe1B N1B 180.00(8) . 2 ?
C1B N1B N2B 106.71(14) . . ?
C1B N1B Fe1B 131.40(12) . . ?
N2B N1B Fe1B 121.71(11) . . ?
C3B N2B N1B 109.36(14) . . ?
C3B N2B B1B 133.68(15) . . ?
N1B N2B B1B 116.55(13) . . ?
N1B C1B C2B 110.30(16) . . ?
N1B C1B H1B 124.8 . . ?
C2B C1B H1B 124.8 . . ?
C3B C2B C1B 104.92(16) . . ?
C3B C2B H2B 127.5 . . ?
C1B C2B H2B 127.5 . . ?
N2B C3B C2B 108.72(16) . . ?
N2B C3B H3B 125.6 . . ?
C2B C3B H3B 125.6 . . ?
C4B N3B N4B 106.70(14) . . ?
C4B N3B Fe1B 134.39(13) . . ?
N4B N3B Fe1B 118.89(11) . . ?
C6B N4B N3B 109.38(15) . . ?
C6B N4B B1B 130.23(15) . . ?
N3B N4B B1B 120.27(14) . . ?
N3B C4B C5B 110.43(17) . . ?
N3B C4B H4B 124.8 . . ?
C5B C4B H4B 124.8 . . ?
C6B C5B C4B 104.74(17) . . ?
C6B C5B H5B 127.6 . . ?
C4B C5B H5B 127.6 . . ?
N4B C6B C5B 108.76(17) . . ?
N4B C6B H6B 125.6 . . ?
C5B C6B H6B 125.6 . . ?
C7B N5B N6B 107.16(14) . . ?
C7B N5B Fe1B 130.54(12) . . ?
N6B N5B Fe1B 120.95(11) . . ?
C9B N6B N5B 108.76(15) . . ?
C9B N6B B1B 134.11(15) . . ?
N5B N6B B1B 116.90(13) . . ?
N5B C7B C8B 110.17(17) . . ?
N5B C7B H7B 124.9 . . ?
C8B C7B H7B 124.9 . . ?
C9B C8B C7B 104.89(17) . . ?
C9B C8B H8B 127.6 . . ?
C7B C8B H8B 127.6 . . ?
N6B C9B C8B 108.98(16) . . ?
N6B C9B H9B 125.5 . . ?
C8B C9B H9B 125.5 . . ?
N4B B1B N2B 106.97(14) . . ?
N4B B1B N6B 108.07(14) . . ?
N2B B1B N6B 104.54(14) . . ?
N4B B1B C10B 107.92(14) . . ?
N2B B1B C10B 113.33(14) . . ?
N6B B1B C10B 115.60(15) . . ?
C11B C10B C15B 116.66(17) . . ?
C11B C10B B1B 123.70(17) . . ?
C15B C10B B1B 119.22(16) . . ?
C12B C11B C10B 121.45(19) . . ?
C12B C11B H11B 119.3 . . ?
C10B C11B H11B 119.3 . . ?
C13B C12B C11B 121.0(2) . . ?
C13B C12B C16B 118.93(19) . . ?
C11B C12B C16B 120.1(2) . . ?
C12B C13B C14B 118.41(18) . . ?
C12B C13B H13B 120.8 . . ?
C14B C13B H13B 120.8 . . ?
C13B C14B C15B 120.7(2) . . ?
C13B C14B C17B 118.26(19) . . ?
C15B C14B C17B 121.1(2) . . ?
C14B C15B C10B 121.72(19) . . ?
C14B C15B H15B 119.1 . . ?
C10B C15B H15B 119.1 . . ?
F1B C16B F3B 107.8(2) . . ?
F1B C16B F2B 105.9(3) . . ?
F3B C16B F2B 105.06(19) . . ?
F1B C16B C12B 113.47(19) . . ?
F3B C16B C12B 112.1(2) . . ?
F2B C16B C12B 111.9(2) . . ?
F6B C17B F4B 107.0(2) . . ?
F6B C17B F5B 106.2(2) . . ?
F4B C17B F5B 105.7(2) . . ?
F6B C17B C14B 112.0(2) . . ?
F4B C17B C14B 112.0(2) . . ?
F5B C17B C14B 113.47(19) . . ?
N1C Fe1C N1C 180.0 . 2_566 ?
N1C Fe1C N5C 91.80(6) . 2_566 ?
N1C Fe1C N5C 88.20(6) 2_566 2_566 ?
N1C Fe1C N5C 88.20(6) . . ?
N1C Fe1C N5C 91.80(6) 2_566 . ?
N5C Fe1C N5C 180.0 2_566 . ?
N1C Fe1C N3C 92.17(6) . 2_566 ?
N1C Fe1C N3C 87.83(6) 2_566 2_566 ?
N5C Fe1C N3C 88.85(6) 2_566 2_566 ?
N5C Fe1C N3C 91.15(6) . 2_566 ?
N1C Fe1C N3C 87.83(6) . . ?
N1C Fe1C N3C 92.17(6) 2_566 . ?
N5C Fe1C N3C 91.15(6) 2_566 . ?
N5C Fe1C N3C 88.85(6) . . ?
N3C Fe1C N3C 180.0 2_566 . ?
C1C N1C N2C 107.17(14) . . ?
C1C N1C Fe1C 133.86(13) . . ?
N2C N1C Fe1C 118.96(11) . . ?
C3C N2C N1C 109.08(15) . . ?
C3C N2C B1C 130.49(15) . . ?
N1C N2C B1C 120.42(13) . . ?
N1C C1C C2C 110.25(17) . . ?
N1C C1C H1C 124.9 . . ?
C2C C1C H1C 124.9 . . ?
C3C C2C C1C 104.79(17) . . ?
C3C C2C H2C 127.6 . . ?
C1C C2C H2C 127.6 . . ?
N2C C3C C2C 108.71(17) . . ?
N2C C3C H3C 125.6 . . ?
C2C C3C H3C 125.6 . . ?
C4C N3C N4C 106.69(14) . . ?
C4C N3C Fe1C 130.68(12) . . ?
N4C N3C Fe1C 121.60(11) . . ?
C6C N4C N3C 109.14(14) . . ?
C6C N4C B1C 134.01(14) . . ?
N3C N4C B1C 116.42(13) . . ?
N3C C4C C5C 110.54(16) . . ?
N3C C4C H4C 124.7 . . ?
C5C C4C H4C 124.7 . . ?
C6C C5C C4C 104.95(16) . . ?
C6C C5C H5C 127.5 . . ?
C4C C5C H5C 127.5 . . ?
N4C C6C C5C 108.59(16) . . ?
N4C C6C H6C 125.7 . . ?
C5C C6C H6C 125.7 . . ?
C7C N5C N6C 106.86(14) . . ?
C7C N5C Fe1C 131.41(12) . . ?
N6C N5C Fe1C 120.79(11) . . ?
C9C N6C N5C 109.36(14) . . ?
C9C N6C B1C 132.55(15) . . ?
N5C N6C B1C 117.72(13) . . ?
N5C C7C C8C 110.49(16) . . ?
N5C C7C H7C 124.8 . . ?
C8C C7C H7C 124.8 . . ?
C9C C8C C7C 104.65(16) . . ?
C9C C8C H8C 127.7 . . ?
C7C C8C H8C 127.7 . . ?
N6C C9C C8C 108.58(16) . . ?
N6C C9C H9C 125.7 . . ?
C8C C9C H9C 125.7 . . ?
N6C B1C N2C 107.90(14) . . ?
N6C B1C N4C 104.07(13) . . ?
N2C B1C N4C 107.19(13) . . ?
N6C B1C C10C 114.09(14) . . ?
N2C B1C C10C 107.42(14) . . ?
N4C B1C C10C 115.76(14) . . ?
C15C C10C C11C 116.56(16) . . ?
C15C C10C B1C 121.93(15) . . ?
C11C C10C B1C 120.77(15) . . ?
C12C C11C C10C 121.35(17) . . ?
C12C C11C H11C 119.3 . . ?
C10C C11C H11C 119.3 . . ?
C13C C12C C11C 121.06(17) . . ?
C13C C12C C16C 118.20(17) . . ?
C11C C12C C16C 120.73(18) . . ?
C14C C13C C12C 118.34(17) . . ?
C14C C13C H13C 120.8 . . ?
C12C C13C H13C 120.8 . . ?
C13C C14C C15C 120.99(17) . . ?
C13C C14C C17C 119.81(17) . . ?
C15C C14C C17C 119.19(17) . . ?
C14C C15C C10C 121.62(16) . . ?
C14C C15C H15C 119.2 . . ?
C10C C15C H15C 119.2 . . ?
F3C' C16C F1C' 112.2(6) . . ?
F3C' C16C F1C 46.2(5) . . ?
F1C' C16C F1C 127.0(4) . . ?
F3C' C16C F3C 127.7(4) . . ?
F1C' C16C F3C 34.4(5) . . ?
F1C C16C F3C 111.8(4) . . ?
F3C' C16C F2C 56.4(5) . . ?
F1C' C16C F2C 70.6(6) . . ?
F1C C16C F2C 101.6(3) . . ?
F3C C16C F2C 103.8(3) . . ?
F3C' C16C F2C' 98.2(6) . . ?
F1C' C16C F2C' 101.3(6) . . ?
F1C C16C F2C' 53.7(4) . . ?
F3C C16C F2C' 69.1(5) . . ?
F2C C16C F2C' 143.3(3) . . ?
F3C' C16C C12C 118.7(3) . . ?
F1C' C16C C12C 116.3(4) . . ?
F1C C16C C12C 115.7(2) . . ?
F3C C16C C12C 113.5(3) . . ?
F2C C16C C12C 109.0(3) . . ?
F2C' C16C C12C 106.6(3) . . ?
F3C' F1C F2C' 132.0(7) . . ?
F3C' F1C C16C 64.0(4) . . ?
F2C' F1C C16C 71.5(4) . . ?
F3C' F2C C16C 54.6(4) . . ?
F3C' F2C F1C' 94.3(5) . . ?
C16C F2C F1C' 50.1(3) . . ?
F1C' F3C C16C 69.3(7) . . ?
F1C' F3C F2C' 125.8(8) . . ?
C16C F3C F2C' 60.9(4) . . ?
F3C F1C' C16C 76.2(6) . . ?
F3C F1C' F2C 132.9(8) . . ?
C16C F1C' F2C 59.3(4) . . ?
F1C F2C' C16C 54.8(3) . . ?
F1C F2C' F3C 96.5(4) . . ?
C16C F2C' F3C 49.9(3) . . ?
F1C F3C' C16C 69.8(5) . . ?
F1C F3C' F2C 136.6(7) . . ?
C16C F3C' F2C 69.0(5) . . ?
F4C C17C F6C 108.63(19) . . ?
F4C C17C F5C 105.8(2) . . ?
F6C C17C F5C 103.74(19) . . ?
F4C C17C C14C 113.15(17) . . ?
F6C C17C C14C 112.23(19) . . ?
F5C C17C C14C 112.63(18) . . ?
N1D Fe1D N1D 180.0 . 2_765 ?
N1D Fe1D N5D 87.57(6) . . ?
N1D Fe1D N5D 92.43(6) 2_765 . ?
N1D Fe1D N5D 92.43(6) . 2_765 ?
N1D Fe1D N5D 87.57(6) 2_765 2_765 ?
N5D Fe1D N5D 180.0 . 2_765 ?
N1D Fe1D N3D 92.76(6) . 2_765 ?
N1D Fe1D N3D 87.24(6) 2_765 2_765 ?
N5D Fe1D N3D 91.61(6) . 2_765 ?
N5D Fe1D N3D 88.39(6) 2_765 2_765 ?
N1D Fe1D N3D 87.24(6) . . ?
N1D Fe1D N3D 92.76(6) 2_765 . ?
N5D Fe1D N3D 88.39(6) . . ?
N5D Fe1D N3D 91.61(6) 2_765 . ?
N3D Fe1D N3D 180.0 2_765 . ?
C1D N1D N2D 106.85(15) . . ?
C1D N1D Fe1D 133.33(13) . . ?
N2D N1D Fe1D 119.79(11) . . ?
C3D N2D N1D 109.33(15) . . ?
C3D N2D B1D 130.36(15) . . ?
N1D N2D B1D 120.10(14) . . ?
N1D C1D C2D 110.48(17) . . ?
N1D C1D H1D 124.8 . . ?
C2D C1D H1D 124.8 . . ?
C3D C2D C1D 104.90(17) . . ?
C3D C2D H2D 127.5 . . ?
C1D C2D H2D 127.5 . . ?
N2D C3D C2D 108.44(16) . . ?
N2D C3D H3D 125.8 . . ?
C2D C3D H3D 125.8 . . ?
C4D N3D N4D 106.72(14) . . ?
C4D N3D Fe1D 131.27(13) . . ?
N4D N3D Fe1D 121.89(11) . . ?
C6D N4D N3D 109.30(14) . . ?
C6D N4D B1D 133.59(15) . . ?
N3D N4D B1D 117.03(13) . . ?
N3D C4D C5D 110.23(16) . . ?
N3D C4D H4D 124.9 . . ?
C5D C4D H4D 124.9 . . ?
C6D C5D C4D 105.12(16) . . ?
C6D C5D H5D 127.4 . . ?
C4D C5D H5D 127.4 . . ?
N4D C6D C5D 108.59(16) . . ?
N4D C6D H6D 125.7 . . ?
C5D C6D H6D 125.7 . . ?
C7D N5D N6D 106.81(15) . . ?
C7D N5D Fe1D 130.26(13) . . ?
N6D N5D Fe1D 121.77(11) . . ?
C9D N6D N5D 108.98(15) . . ?
C9D N6D B1D 134.03(16) . . ?
N5D N6D B1D 116.80(14) . . ?
N5D C7D C8D 110.35(18) . . ?
N5D C7D H7D 124.8 . . ?
C8D C7D H7D 124.8 . . ?
C9D C8D C7D 105.07(18) . . ?
C9D C8D H8D 127.5 . . ?
C7D C8D H8D 127.5 . . ?
N6D C9D C8D 108.73(18) . . ?
N6D C9D H9D 125.6 . . ?
C8D C9D H9D 125.6 . . ?
N4D B1D N2D 106.59(14) . . ?
N4D B1D N6D 104.63(14) . . ?
N2D B1D N6D 107.56(14) . . ?
N4D B1D C10D 114.50(14) . . ?
N2D B1D C10D 107.49(14) . . ?
N6D B1D C10D 115.57(15) . . ?
C11D C10D C15D 116.12(16) . . ?
C11D C10D B1D 122.62(16) . . ?
C15D C10D B1D 120.83(16) . . ?
C12D C11D C10D 122.08(17) . . ?
C12D C11D H11D 119.0 . . ?
C10D C11D H11D 119.0 . . ?
C13D C12D C11D 120.97(17) . . ?
C13D C12D C16D 120.14(17) . . ?
C11D C12D C16D 118.88(17) . . ?
C12D C13D C14D 117.95(17) . . ?
C12D C13D H13D 121.0 . . ?
C14D C13D H13D 121.0 . . ?
C15D C14D C13D 121.21(17) . . ?
C15D C14D C17D 120.67(16) . . ?
C13D C14D C17D 118.02(16) . . ?
C14D C15D C10D 121.54(17) . . ?
C14D C15D H15D 119.2 . . ?
C10D C15D H15D 119.2 . . ?
F1D C16D F3D 107.9(2) . . ?
F1D C16D F2D 105.53(19) . . ?
F3D C16D F2D 105.7(2) . . ?
F1D C16D C12D 111.88(18) . . ?
F3D C16D C12D 113.36(18) . . ?
F2D C16D C12D 112.03(17) . . ?
F5D C17D F4D 107.56(17) . . ?
F5D C17D F6D 106.00(17) . . ?
F4D C17D F6D 106.53(17) . . ?
F5D C17D C14D 113.07(16) . . ?
F4D C17D C14D 112.22(17) . . ?
F6D C17D C14D 111.06(17) . . ?

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
C1A N1A N2A C3A 2.40(18) . . . . ?
Fe1A N1A N2A C3A -167.36(11) . . . . ?
C1A N1A N2A B1A 176.94(14) . . . . ?
Fe1A N1A N2A B1A 7.18(19) . . . . ?
N2A N1A C1A C2A -1.5(2) . . . . ?
Fe1A N1A C1A C2A 167.07(13) . . . . ?
N1A C1A C2A C3A 0.0(2) . . . . ?
N1A N2A C3A C2A -2.41(19) . . . . ?
B1A N2A C3A C2A -175.57(17) . . . . ?
C1A C2A C3A N2A 1.45(19) . . . . ?
C4A N3A N4A C6A -1.64(19) . . . . ?
Fe1A N3A N4A C6A 169.57(12) . . . . ?
C4A N3A N4A B1A -174.36(15) . . . . ?
Fe1A N3A N4A B1A -3.15(19) . . . . ?
N4A N3A C4A C5A 1.3(2) . . . . ?
Fe1A N3A C4A C5A -168.67(13) . . . . ?
N3A C4A C5A C6A -0.4(2) . . . . ?
N3A N4A C6A C5A 1.4(2) . . . . ?
B1A N4A C6A C5A 172.60(17) . . . . ?
C4A C5A C6A N4A -0.6(2) . . . . ?
C7A N5A N6A C9A -0.17(18) . . . . ?
Fe1A N5A N6A C9A -177.57(11) . . . . ?
C7A N5A N6A B1A 177.32(14) . . . . ?
Fe1A N5A N6A B1A -0.09(19) . . . . ?
N6A N5A C7A C8A -0.3(2) . . . . ?
Fe1A N5A C7A C8A 176.59(13) . . . . ?
N5A C7A C8A C9A 0.6(2) . . . . ?
N5A N6A C9A C8A 0.56(19) . . . . ?
B1A N6A C9A C8A -176.58(16) . . . . ?
C7A C8A C9A N6A -0.7(2) . . . . ?
C6A N4A B1A N2A -109.7(2) . . . . ?
N3A N4A B1A N2A 60.95(17) . . . . ?
C6A N4A B1A N6A 136.52(18) . . . . ?
N3A N4A B1A N6A -52.84(18) . . . . ?
C6A N4A B1A C10A 18.5(3) . . . . ?
N3A N4A B1A C10A -170.82(14) . . . . ?
C3A N2A B1A N4A 109.57(19) . . . . ?
N1A N2A B1A N4A -63.18(17) . . . . ?
C3A N2A B1A N6A -136.47(18) . . . . ?
N1A N2A B1A N6A 50.78(18) . . . . ?
C3A N2A B1A C10A -17.4(3) . . . . ?
N1A N2A B1A C10A 169.88(14) . . . . ?
C9A N6A B1A N4A -127.19(17) . . . . ?
N5A N6A B1A N4A 55.93(18) . . . . ?
C9A N6A B1A N2A 120.76(18) . . . . ?
N5A N6A B1A N2A -56.12(18) . . . . ?
C9A N6A B1A C10A -4.4(2) . . . . ?
N5A N6A B1A C10A 178.71(13) . . . . ?
N4A B1A C10A C15A -147.48(16) . . . . ?
N2A B1A C10A C15A -25.4(2) . . . . ?
N6A B1A C10A C15A 94.04(19) . . . . ?
N4A B1A C10A C11A 42.1(2) . . . . ?
N2A B1A C10A C11A 164.14(15) . . . . ?
N6A B1A C10A C11A -76.39(19) . . . . ?
C15A C10A C11A C12A 1.5(3) . . . . ?
B1A C10A C11A C12A 172.58(16) . . . . ?
C10A C11A C12A C13A 0.8(3) . . . . ?
C10A C11A C12A C16A -176.01(17) . . . . ?
C11A C12A C13A C14A -1.6(3) . . . . ?
C16A C12A C13A C14A 175.16(18) . . . . ?
C12A C13A C14A C15A 0.2(3) . . . . ?
C12A C13A C14A C17A -179.1(2) . . . . ?
C13A C14A C15A C10A 2.2(3) . . . . ?
C17A C14A C15A C10A -178.51(19) . . . . ?
C11A C10A C15A C14A -3.0(3) . . . . ?
B1A C10A C15A C14A -173.69(17) . . . . ?
C13A C12A C16A F1A 153.4(3) . . . . ?
C11A C12A C16A F1A -29.7(3) . . . . ?
C13A C12A C16A F3A 30.8(3) . . . . ?
C11A C12A C16A F3A -152.3(2) . . . . ?
C13A C12A C16A F2A -87.7(3) . . . . ?
C11A C12A C16A F2A 89.1(3) . . . . ?
C13A C14A C17A F5A -157.6(3) . . . . ?
C15A C14A C17A F5A 23.1(4) . . . . ?
C13A C14A C17A F6A -32.6(3) . . . . ?
C15A C14A C17A F6A 148.1(2) . . . . ?
C13A C14A C17A F4A 80.1(3) . . . . ?
C15A C14A C17A F4A -99.2(3) . . . . ?
C1B N1B N2B C3B -0.47(19) . . . . ?
Fe1B N1B N2B C3B 175.19(12) . . . . ?
C1B N1B N2B B1B -174.11(15) . . . . ?
Fe1B N1B N2B B1B 1.6(2) . . . . ?
N2B N1B C1B C2B 0.2(2) . . . . ?
Fe1B N1B C1B C2B -174.90(13) . . . . ?
N1B C1B C2B C3B 0.2(2) . . . . ?
N1B N2B C3B C2B 0.6(2) . . . . ?
B1B N2B C3B C2B 172.71(18) . . . . ?
C1B C2B C3B N2B -0.5(2) . . . . ?
C4B N3B N4B C6B -0.6(2) . . . . ?
Fe1B N3B N4B C6B 177.79(13) . . . . ?
C4B N3B N4B B1B -177.02(16) . . . . ?
Fe1B N3B N4B B1B 1.4(2) . . . . ?
N4B N3B C4B C5B 0.3(2) . . . . ?
Fe1B N3B C4B C5B -177.66(15) . . . . ?
N3B C4B C5B C6B 0.0(2) . . . . ?
N3B N4B C6B C5B 0.6(2) . . . . ?
B1B N4B C6B C5B 176.57(18) . . . . ?
C4B C5B C6B N4B -0.4(2) . . . . ?
C7B N5B N6B C9B 1.93(19) . . . . ?
Fe1B N5B N6B C9B -166.16(11) . . . . ?
C7B N5B N6B B1B 177.22(14) . . . . ?
Fe1B N5B N6B B1B 9.13(19) . . . . ?
N6B N5B C7B C8B -1.1(2) . . . . ?
Fe1B N5B C7B C8B 165.44(13) . . . . ?
N5B C7B C8B C9B -0.1(2) . . . . ?
N5B N6B C9B C8B -2.0(2) . . . . ?
B1B N6B C9B C8B -176.20(17) . . . . ?
C7B C8B C9B N6B 1.3(2) . . . . ?
C6B N4B B1B N2B -119.6(2) . . . . ?
N3B N4B B1B N2B 56.0(2) . . . . ?
C6B N4B B1B N6B 128.3(2) . . . . ?
N3B N4B B1B N6B -56.08(19) . . . . ?
C6B N4B B1B C10B 2.7(3) . . . . ?
N3B N4B B1B C10B 178.25(15) . . . . ?
C3B N2B B1B N4B 131.98(19) . . . . ?
N1B N2B B1B N4B -56.33(19) . . . . ?
C3B N2B B1B N6B -113.5(2) . . . . ?
N1B N2B B1B N6B 58.13(18) . . . . ?
C3B N2B B1B C10B 13.2(3) . . . . ?
N1B N2B B1B C10B -175.14(15) . . . . ?
C9B N6B B1B N4B -137.24(18) . . . . ?
N5B N6B B1B N4B 48.97(18) . . . . ?
C9B N6B B1B N2B 109.1(2) . . . . ?
N5B N6B B1B N2B -64.72(17) . . . . ?
C9B N6B B1B C10B -16.2(3) . . . . ?
N5B N6B B1B C10B 169.98(14) . . . . ?
N4B B1B C10B C11B 96.4(2) . . . . ?
N2B B1B C10B C11B -145.36(18) . . . . ?
N6B B1B C10B C11B -24.7(3) . . . . ?
N4B B1B C10B C15B -76.0(2) . . . . ?
N2B B1B C10B C15B 42.3(2) . . . . ?
N6B B1B C10B C15B 162.91(16) . . . . ?
C15B C10B C11B C12B -3.5(3) . . . . ?
B1B C10B C11B C12B -176.11(18) . . . . ?
C10B C11B C12B C13B 1.6(3) . . . . ?
C10B C11B C12B C16B -177.1(2) . . . . ?
C11B C12B C13B C14B 1.2(3) . . . . ?
C16B C12B C13B C14B 180.0(2) . . . . ?
C12B C13B C14B C15B -2.0(3) . . . . ?
C12B C13B C14B C17B 176.8(2) . . . . ?
C13B C14B C15B C10B 0.0(3) . . . . ?
C17B C14B C15B C10B -178.81(19) . . . . ?
C11B C10B C15B C14B 2.8(3) . . . . ?
B1B C10B C15B C14B 175.68(17) . . . . ?
C13B C12B C16B F1B 165.6(3) . . . . ?
C11B C12B C16B F1B -15.6(4) . . . . ?
C13B C12B C16B F3B 43.2(3) . . . . ?
C11B C12B C16B F3B -138.0(2) . . . . ?
C13B C12B C16B F2B -74.6(3) . . . . ?
C11B C12B C16B F2B 104.2(2) . . . . ?
C13B C14B C17B F6B -65.0(3) . . . . ?
C15B C14B C17B F6B 113.8(2) . . . . ?
C13B C14B C17B F4B 55.2(3) . . . . ?
C15B C14B C17B F4B -126.0(2) . . . . ?
C13B C14B C17B F5B 174.7(2) . . . . ?
C15B C14B C17B F5B -6.5(3) . . . . ?
C1C N1C N2C C3C 0.0(2) . . . . ?
Fe1C N1C N2C C3C -178.82(12) . . . . ?
C1C N1C N2C B1C -179.77(16) . . . . ?
Fe1C N1C N2C B1C 1.4(2) . . . . ?
N2C N1C C1C C2C -0.2(2) . . . . ?
Fe1C N1C C1C C2C 178.44(15) . . . . ?
N1C C1C C2C C3C 0.2(3) . . . . ?
N1C N2C C3C C2C 0.1(2) . . . . ?
B1C N2C C3C C2C 179.89(18) . . . . ?
C1C C2C C3C N2C -0.2(2) . . . . ?
C4C N3C N4C C6C 2.84(19) . . . . ?
Fe1C N3C N4C C6C -166.71(12) . . . . ?
C4C N3C N4C B1C 176.43(15) . . . . ?
Fe1C N3C N4C B1C 6.88(19) . . . . ?
N4C N3C C4C C5C -1.8(2) . . . . ?
Fe1C N3C C4C C5C 166.40(13) . . . . ?
N3C C4C C5C C6C 0.2(2) . . . . ?
N3C N4C C6C C5C -2.8(2) . . . . ?
B1C N4C C6C C5C -174.79(18) . . . . ?
C4C C5C C6C N4C 1.6(2) . . . . ?
C7C N5C N6C C9C -2.69(19) . . . . ?
Fe1C N5C N6C C9C 167.46(12) . . . . ?
C7C N5C N6C B1C -176.52(15) . . . . ?
Fe1C N5C N6C B1C -6.4(2) . . . . ?
N6C N5C C7C C8C 1.8(2) . . . . ?
Fe1C N5C C7C C8C -166.86(14) . . . . ?
N5C C7C C8C C9C -0.3(2) . . . . ?
N5C N6C C9C C8C 2.5(2) . . . . ?
B1C N6C C9C C8C 175.11(18) . . . . ?
C7C C8C C9C N6C -1.3(2) . . . . ?
C9C N6C B1C N2C 137.56(19) . . . . ?
N5C N6C B1C N2C -50.36(19) . . . . ?
C9C N6C B1C N4C -108.8(2) . . . . ?
N5C N6C B1C N4C 63.29(18) . . . . ?
C9C N6C B1C C10C 18.3(3) . . . . ?
N5C N6C B1C C10C -169.64(14) . . . . ?
C3C N2C B1C N6C -125.47(19) . . . . ?
N1C N2C B1C N6C 54.28(19) . . . . ?
C3C N2C B1C N4C 122.98(19) . . . . ?
N1C N2C B1C N4C -57.27(19) . . . . ?
C3C N2C B1C C10C -2.0(2) . . . . ?
N1C N2C B1C C10C 177.71(14) . . . . ?
C6C N4C B1C N6C 108.4(2) . . . . ?
N3C N4C B1C N6C -63.13(18) . . . . ?
C6C N4C B1C N2C -137.40(19) . . . . ?
N3C N4C B1C N2C 51.03(18) . . . . ?
C6C N4C B1C C10C -17.6(3) . . . . ?
N3C N4C B1C C10C 170.85(15) . . . . ?
N6C B1C C10C C15C -151.36(17) . . . . ?
N2C B1C C10C C15C 89.1(2) . . . . ?
N4C B1C C10C C15C -30.6(2) . . . . ?
N6C B1C C10C C11C 38.8(2) . . . . ?
N2C B1C C10C C11C -80.7(2) . . . . ?
N4C B1C C10C C11C 159.58(17) . . . . ?
C15C C10C C11C C12C 2.7(3) . . . . ?
B1C C10C C11C C12C 173.06(19) . . . . ?
C10C C11C C12C C13C -0.5(4) . . . . ?
C10C C11C C12C C16C -179.0(2) . . . . ?
C11C C12C C13C C14C -1.7(4) . . . . ?
C16C C12C C13C C14C 176.8(2) . . . . ?
C12C C13C C14C C15C 1.5(3) . . . . ?
C12C C13C C14C C17C -177.5(2) . . . . ?
C13C C14C C15C C10C 0.8(3) . . . . ?
C17C C14C C15C C10C 179.81(19) . . . . ?
C11C C10C C15C C14C -2.8(3) . . . . ?
B1C C10C C15C C14C -173.07(18) . . . . ?
C13C C12C C16C F3C' 138.3(7) . . . . ?
C11C C12C C16C F3C' -43.2(8) . . . . ?
C13C C12C C16C F1C' -0.2(8) . . . . ?
C11C C12C C16C F1C' 178.3(7) . . . . ?
C13C C12C C16C F1C -169.4(4) . . . . ?
C11C C12C C16C F1C 9.1(5) . . . . ?
C13C C12C C16C F3C -38.2(5) . . . . ?
C11C C12C C16C F3C 140.3(4) . . . . ?
C13C C12C C16C F2C 76.9(4) . . . . ?
C11C C12C C16C F2C -104.6(4) . . . . ?
C13C C12C C16C F2C' -112.2(6) . . . . ?
C11C C12C C16C F2C' 66.3(6) . . . . ?
F1C' C16C F1C F3C' 86.1(9) . . . . ?
F3C C16C F1C F3C' 121.9(5) . . . . ?
F2C C16C F1C F3C' 11.8(5) . . . . ?
F2C' C16C F1C F3C' 161.6(6) . . . . ?
C12C C16C F1C F3C' -106.1(5) . . . . ?
F3C' C16C F1C F2C' -161.6(6) . . . . ?
F1C' C16C F1C F2C' -75.5(8) . . . . ?
F3C C16C F1C F2C' -39.7(4) . . . . ?
F2C C16C F1C F2C' -149.8(4) . . . . ?
C12C C16C F1C F2C' 92.3(4) . . . . ?
F1C' C16C F2C F3C' -135.6(6) . . . . ?
F1C C16C F2C F3C' -10.2(4) . . . . ?
F3C C16C F2C F3C' -126.3(4) . . . . ?
F2C' C16C F2C F3C' -52.9(9) . . . . ?
C12C C16C F2C F3C' 112.4(4) . . . . ?
F3C' C16C F2C F1C' 135.6(6) . . . . ?
F1C C16C F2C F1C' 125.4(4) . . . . ?
F3C C16C F2C F1C' 9.3(5) . . . . ?
F2C' C16C F2C F1C' 82.7(8) . . . . ?
C12C C16C F2C F1C' -112.0(4) . . . . ?
F3C' C16C F3C F1C' -73.5(11) . . . . ?
F1C C16C F3C F1C' -124.3(7) . . . . ?
F2C C16C F3C F1C' -15.6(8) . . . . ?
F2C' C16C F3C F1C' -157.7(8) . . . . ?
C12C C16C F3C F1C' 102.6(7) . . . . ?
F3C' C16C F3C F2C' 84.2(8) . . . . ?
F1C' C16C F3C F2C' 157.7(8) . . . . ?
F1C C16C F3C F2C' 33.4(4) . . . . ?
F2C C16C F3C F2C' 142.2(4) . . . . ?
C12C C16C F3C F2C' -99.7(4) . . . . ?
F2C' F3C F1C' C16C -24.1(8) . . . . ?
C16C F3C F1C' F2C 18.9(9) . . . . ?
F2C' F3C F1C' F2C -5.2(17) . . . . ?
F3C' C16C F1C' F3C 124.9(8) . . . . ?
F1C C16C F1C' F3C 73.9(9) . . . . ?
F2C C16C F1C' F3C 164.0(8) . . . . ?
F2C' C16C F1C' F3C 21.2(8) . . . . ?
C12C C16C F1C' F3C -93.9(7) . . . . ?
F3C' C16C F1C' F2C -39.0(6) . . . . ?
F1C C16C F1C' F2C -90.0(6) . . . . ?
F3C C16C F1C' F2C -164.0(8) . . . . ?
F2C' C16C F1C' F2C -142.8(4) . . . . ?
C12C C16C F1C' F2C 102.2(4) . . . . ?
F3C' F2C F1C' F3C 13.4(14) . . . . ?
C16C F2C F1C' F3C -21.5(11) . . . . ?
F3C' F2C F1C' C16C 34.9(4) . . . . ?
F3C' F1C F2C' C16C -22.5(7) . . . . ?
F3C' F1C F2C' F3C 6.8(8) . . . . ?
C16C F1C F2C' F3C 29.3(3) . . . . ?
F3C' C16C F2C' F1C 13.3(4) . . . . ?
F1C' C16C F2C' F1C 128.0(5) . . . . ?
F3C C16C F2C' F1C 140.6(4) . . . . ?
F2C C16C F2C' F1C 55.5(9) . . . . ?
C12C C16C F2C' F1C -110.0(3) . . . . ?
F3C' C16C F2C' F3C -127.3(4) . . . . ?
F1C' C16C F2C' F3C -12.6(5) . . . . ?
F1C C16C F2C' F3C -140.6(4) . . . . ?
F2C C16C F2C' F3C -85.1(8) . . . . ?
C12C C16C F2C' F3C 109.4(3) . . . . ?
F1C' F3C F2C' F1C -5.5(11) . . . . ?
C16C F3C F2C' F1C -31.5(3) . . . . ?
F1C' F3C F2C' C16C 25.9(9) . . . . ?
F2C' F1C F3C' C16C 23.8(7) . . . . ?
F2C' F1C F3C' F2C 4.7(14) . . . . ?
C16C F1C F3C' F2C -19.0(8) . . . . ?
F1C' C16C F3C' F1C -120.7(6) . . . . ?
F3C C16C F3C' F1C -84.8(8) . . . . ?
F2C C16C F3C' F1C -166.1(6) . . . . ?
F2C' C16C F3C' F1C -14.9(5) . . . . ?
C12C C16C F3C' F1C 99.2(5) . . . . ?
F1C' C16C F3C' F2C 45.4(6) . . . . ?
F1C C16C F3C' F2C 166.1(6) . . . . ?
F3C C16C F3C' F2C 81.3(7) . . . . ?
F2C' C16C F3C' F2C 151.2(4) . . . . ?
C12C C16C F3C' F2C -94.7(4) . . . . ?
C16C F2C F3C' F1C 19.1(8) . . . . ?
F1C' F2C F3C' F1C -13.5(11) . . . . ?
F1C' F2C F3C' C16C -32.6(4) . . . . ?
C13C C14C C17C F4C -3.6(3) . . . . ?
C15C C14C C17C F4C 177.4(2) . . . . ?
C13C C14C C17C F6C -127.0(2) . . . . ?
C15C C14C C17C F6C 54.0(3) . . . . ?
C13C C14C C17C F5C 116.4(2) . . . . ?
C15C C14C C17C F5C -62.7(3) . . . . ?
C1D N1D N2D C3D 0.17(19) . . . . ?
Fe1D N1D N2D C3D -177.95(12) . . . . ?
C1D N1D N2D B1D 175.53(15) . . . . ?
Fe1D N1D N2D B1D -2.6(2) . . . . ?
N2D N1D C1D C2D -0.1(2) . . . . ?
Fe1D N1D C1D C2D 177.64(13) . . . . ?
N1D C1D C2D C3D 0.0(2) . . . . ?
N1D N2D C3D C2D -0.2(2) . . . . ?
B1D N2D C3D C2D -174.90(17) . . . . ?
C1D C2D C3D N2D 0.1(2) . . . . ?
C4D N3D N4D C6D 1.5(2) . . . . ?
Fe1D N3D N4D C6D -175.05(12) . . . . ?
C4D N3D N4D B1D 178.86(15) . . . . ?
Fe1D N3D N4D B1D 2.3(2) . . . . ?
N4D N3D C4D C5D -0.8(2) . . . . ?
Fe1D N3D C4D C5D 175.29(13) . . . . ?
N3D C4D C5D C6D -0.1(2) . . . . ?
N3D N4D C6D C5D -1.6(2) . . . . ?
B1D N4D C6D C5D -178.37(18) . . . . ?
C4D C5D C6D N4D 1.1(2) . . . . ?
C7D N5D N6D C9D -2.6(2) . . . . ?
Fe1D N5D N6D C9D 166.20(13) . . . . ?
C7D N5D N6D B1D -178.33(16) . . . . ?
Fe1D N5D N6D B1D -9.5(2) . . . . ?
N6D N5D C7D C8D 2.0(2) . . . . ?
Fe1D N5D C7D C8D -165.57(16) . . . . ?
N5D C7D C8D C9D -0.6(3) . . . . ?
N5D N6D C9D C8D 2.3(2) . . . . ?
B1D N6D C9D C8D 177.0(2) . . . . ?
C7D C8D C9D N6D -1.1(3) . . . . ?
C6D N4D B1D N2D -129.7(2) . . . . ?
N3D N4D B1D N2D 53.72(19) . . . . ?
C6D N4D B1D N6D 116.5(2) . . . . ?
N3D N4D B1D N6D -60.04(18) . . . . ?
C6D N4D B1D C10D -11.0(3) . . . . ?
N3D N4D B1D C10D 172.43(15) . . . . ?
C3D N2D B1D N4D 119.40(19) . . . . ?
N1D N2D B1D N4D -54.85(19) . . . . ?
C3D N2D B1D N6D -128.85(18) . . . . ?
N1D N2D B1D N6D 56.90(19) . . . . ?
C3D N2D B1D C10D -3.8(2) . . . . ?
N1D N2D B1D C10D -178.05(14) . . . . ?
C9D N6D B1D N4D -110.0(2) . . . . ?
N5D N6D B1D N4D 64.31(18) . . . . ?
C9D N6D B1D N2D 136.9(2) . . . . ?
N5D N6D B1D N2D -48.77(19) . . . . ?
C9D N6D B1D C10D 16.9(3) . . . . ?
N5D N6D B1D C10D -168.82(15) . . . . ?
N4D B1D C10D C11D 147.93(17) . . . . ?
N2D B1D C10D C11D -93.9(2) . . . . ?
N6D B1D C10D C11D 26.2(2) . . . . ?
N4D B1D C10D C15D -39.8(2) . . . . ?
N2D B1D C10D C15D 78.4(2) . . . . ?
N6D B1D C10D C15D -161.51(16) . . . . ?
C15D C10D C11D C12D 4.2(3) . . . . ?
B1D C10D C11D C12D 176.85(17) . . . . ?
C10D C11D C12D C13D -2.4(3) . . . . ?
C10D C11D C12D C16D 178.36(18) . . . . ?
C11D C12D C13D C14D -0.7(3) . . . . ?
C16D C12D C13D C14D 178.52(18) . . . . ?
C12D C13D C14D C15D 1.8(3) . . . . ?
C12D C13D C14D C17D 178.20(17) . . . . ?
C13D C14D C15D C10D 0.2(3) . . . . ?
C17D C14D C15D C10D -176.11(17) . . . . ?
C11D C10D C15D C14D -3.2(3) . . . . ?
B1D C10D C15D C14D -175.91(16) . . . . ?
C13D C12D C16D F1D -110.5(2) . . . . ?
C11D C12D C16D F1D 68.8(3) . . . . ?
C13D C12D C16D F3D 11.7(3) . . . . ?
C11D C12D C16D F3D -169.0(2) . . . . ?
C13D C12D C16D F2D 131.2(2) . . . . ?
C11D C12D C16D F2D -49.5(3) . . . . ?
C15D C14D C17D F5D -19.5(3) . . . . ?
C13D C14D C17D F5D 164.02(17) . . . . ?
C15D C14D C17D F4D -141.40(19) . . . . ?
C13D C14D C17D F4D 42.1(3) . . . . ?
C15D C14D C17D F6D 99.5(2) . . . . ?
C13D C14D C17D F6D -77.0(2) . . . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.074


