# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_fe0004
_database_code_depnum_ccdc_archive 'CCDC 1574326'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H25 B10 Cl2 Fe N2, C12 H30 Li O6'
_chemical_formula_sum            'C21 H55 B10 Cl2 Fe Li N2 O6'
_chemical_formula_weight         673.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.304(5)
_cell_length_b                   15.457(4)
_cell_length_c                   18.237(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.13(2)
_cell_angle_gamma                90
_cell_volume                     3786(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    27045
_cell_measurement_theta_min      2.340
_cell_measurement_theta_max      29.194

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9545
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 175 frames, detector distance = 100 mm
;
_diffrn_reflns_number            27045
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             9728
_reflns_number_gt                7588
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9728
_refine_ls_number_parameters     401
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      4.319
_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
C13 C 0.82315(11) 0.30295(8) 0.81424(8) 0.0152(3) Uani 1 1 d D U . . .
C14 C 0.81889(11) 0.39284(9) 0.76044(8) 0.0166(3) Uani 1 1 d D U . . .
C15 C 0.86785(11) 0.22631(8) 0.78494(8) 0.0146(3) Uani 1 1 d . U . . .
C16 C 0.93537(11) 0.17078(9) 0.69080(8) 0.0168(3) Uani 1 1 d . U . . .
H16 H 0.974819 0.131140 0.731696 0.020 Uiso 1 1 calc R U . . .
C17 C 0.84773(13) 0.12188(10) 0.63439(9) 0.0243(3) Uani 1 1 d . U . . .
H17A H 0.809006 0.160434 0.594106 0.037 Uiso 1 1 calc R U . . .
H17B H 0.806918 0.099313 0.662123 0.037 Uiso 1 1 calc R U . . .
H17C H 0.871963 0.075029 0.611335 0.037 Uiso 1 1 calc R U . . .
C18 C 1.00087(12) 0.20733(10) 0.64781(9) 0.0217(3) Uani 1 1 d . U . . .
H18A H 1.029537 0.160649 0.627988 0.033 Uiso 1 1 calc R U . . .
H18B H 1.053039 0.241603 0.683138 0.033 Uiso 1 1 calc R U . . .
H18C H 0.961339 0.242799 0.605207 0.033 Uiso 1 1 calc R U . . .
C19 C 0.85953(12) 0.11873(9) 0.89021(8) 0.0212(3) Uani 1 1 d . U . . .
H19 H 0.825508 0.164119 0.908960 0.025 Uiso 1 1 calc R U . . .
C20 C 0.79658(15) 0.03722(10) 0.87539(11) 0.0333(4) Uani 1 1 d . U . . .
H20A H 0.732041 0.049156 0.837732 0.050 Uiso 1 1 calc R U . . .
H20B H 0.789503 0.018253 0.923332 0.050 Uiso 1 1 calc R U . . .
H20C H 0.828392 -0.007310 0.855729 0.050 Uiso 1 1 calc R U . . .
C21 C 0.96215(15) 0.10530(12) 0.95014(10) 0.0329(4) Uani 1 1 d . U . . .
H21A H 0.996263 0.060998 0.932329 0.049 Uiso 1 1 calc R U . . .
H21B H 0.956145 0.088071 0.998895 0.049 Uiso 1 1 calc R U . . .
H21C H 0.999175 0.158319 0.957217 0.049 Uiso 1 1 calc R U . . .
N1 N 0.89892(9) 0.24286(7) 0.72718(6) 0.0144(2) Uani 1 1 d . U . . .
N2 N 0.86825(11) 0.14691(8) 0.81536(7) 0.0206(3) Uani 1 1 d D U . . .
H2AD H 0.8926(14) 0.1065(12) 0.7936(10) 0.025 Uiso 1 1 d . U . . .
B1 B 0.73356(14) 0.38650(11) 0.90601(10) 0.0207(3) Uani 1 1 d D U . . .
H1 H 0.704689 0.384934 0.954643 0.025 Uiso 1 1 calc DR U . . .
B2 B 0.65232(14) 0.39115(11) 0.80654(10) 0.0218(3) Uani 1 1 d D U . . .
H2 H 0.570804 0.392345 0.790341 0.026 Uiso 1 1 calc DR U . . .
B3 B 0.72805(14) 0.48213(11) 0.85048(10) 0.0225(3) Uani 1 1 d D U . . .
H3 H 0.695735 0.542478 0.863102 0.027 Uiso 1 1 calc DR U . . .
B4 B 0.84572(14) 0.44239(10) 0.91352(9) 0.0203(3) Uani 1 1 d D U . . .
H4 H 0.890132 0.476996 0.966837 0.024 Uiso 1 1 calc DR U . . .
B5 B 0.84154(13) 0.32790(10) 0.90968(9) 0.0179(3) Uani 1 1 d D U . . .
H5 H 0.883275 0.287813 0.960184 0.021 Uiso 1 1 calc DR U . . .
B6 B 0.72211(13) 0.29615(10) 0.84339(9) 0.0187(3) Uani 1 1 d D U . . .
H6 H 0.686425 0.235369 0.850879 0.022 Uiso 1 1 calc DR U . . .
B7 B 0.71178(13) 0.33636(10) 0.74902(9) 0.0179(3) Uani 1 1 d D U . . .
H7 H 0.670425 0.301301 0.695105 0.022 Uiso 1 1 calc DR U . . .
B8 B 0.71496(14) 0.45019(10) 0.75386(10) 0.0207(3) Uani 1 1 d D U . . .
H8 H 0.674037 0.490118 0.703003 0.025 Uiso 1 1 calc DR U . . .
B9 B 0.83222(14) 0.48132(10) 0.81867(9) 0.0202(3) Uani 1 1 d D U . . .
H9 H 0.868108 0.541614 0.810241 0.024 Uiso 1 1 calc DR U . . .
B10 B 0.90205(13) 0.38651(10) 0.85430(9) 0.0179(3) Uani 1 1 d D U . . .
H10 H 0.983145 0.383670 0.868087 0.022 Uiso 1 1 calc DR U . . .
Fe1 Fe 0.88618(2) 0.36669(2) 0.67874(2) 0.01645(5) Uani 1 1 d . . . . .
Li1 Li 0.3537(2) 0.25430(17) 0.48202(16) 0.0240(5) Uani 1 1 d . . . . .
O1 O 0.28416(10) 0.14528(7) 0.42115(7) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.21964(14) 0.10245(11) 0.45384(11) 0.0308(4) Uani 1 1 d . . . . .
H1A H 0.255169 0.056374 0.488323 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.163774 0.077268 0.412664 0.037 Uiso 1 1 calc R U . . .
O2 O 0.26721(9) 0.21272(8) 0.54976(7) 0.0272(2) Uani 1 1 d . . . . .
C2 C 0.31499(18) 0.08908(13) 0.37218(13) 0.0454(5) Uani 1 1 d . . . . .
H2A H 0.257469 0.066076 0.332232 0.068 Uiso 1 1 calc DR U . . .
H2AB H 0.353456 0.042483 0.402783 0.068 Uiso 1 1 calc R U . . .
H2AC H 0.354867 0.120696 0.348447 0.068 Uiso 1 1 calc R U . . .
Cl2 Cl 1.03012(3) 0.44438(3) 0.70985(3) 0.03197(10) Uani 1 1 d . . . . .
O3 O 0.48694(9) 0.20305(8) 0.55994(7) 0.0319(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78162(3) 0.35610(2) 0.55323(2) 0.02395(8) Uani 1 1 d . . . . .
C3 C 0.18320(13) 0.16749(11) 0.49858(11) 0.0294(4) Uani 1 1 d . . . . .
H3A H 0.137887 0.207764 0.462881 0.035 Uiso 1 1 calc R U . . .
H3AB H 0.147883 0.138579 0.528437 0.035 Uiso 1 1 calc R U . . .
O4 O 0.45067(9) 0.26309(8) 0.41506(7) 0.0336(3) Uani 1 1 d . . . . .
C4 C 0.24196(16) 0.26404(14) 0.60472(12) 0.0410(5) Uani 1 1 d . . . . .
H4A H 0.190219 0.303965 0.577563 0.061 Uiso 1 1 calc R U . . .
H4AB H 0.299557 0.295570 0.636323 0.061 Uiso 1 1 calc R U . . .
H4AC H 0.219017 0.227306 0.637471 0.061 Uiso 1 1 calc R U . . .
C8 C 0.43799(17) 0.31280(15) 0.34673(12) 0.0445(5) Uani 1 1 d . . . . .
H8A H 0.475309 0.287010 0.317589 0.067 Uiso 1 1 calc R U . . .
H8AB H 0.461397 0.370667 0.361341 0.067 Uiso 1 1 calc R U . . .
H8AC H 0.368718 0.314308 0.315127 0.067 Uiso 1 1 calc R U . . .
C7 C 0.55017(14) 0.26342(13) 0.46747(12) 0.0383(4) Uani 1 1 d . . . . .
H7A H 0.565606 0.318923 0.493707 0.046 Uiso 1 1 calc R U . . .
H7AB H 0.595571 0.253999 0.439145 0.046 Uiso 1 1 calc R U . . .
O6 O 0.25206(9) 0.33511(7) 0.40278(6) 0.0260(2) Uani 1 1 d . . . . .
C6 C 0.56168(15) 0.19314(13) 0.52589(12) 0.0376(4) Uani 1 1 d . . . . .
H6A H 0.555163 0.137152 0.500587 0.045 Uiso 1 1 calc R U . . .
H6AB H 0.627065 0.196401 0.565964 0.045 Uiso 1 1 calc R U . . .
O5 O 0.38118(9) 0.37643(7) 0.54122(6) 0.0251(2) Uani 1 1 d . . . . .
C5 C 0.49438(16) 0.13987(14) 0.61790(13) 0.0446(5) Uani 1 1 d . . . . .
H5A H 0.443525 0.149754 0.640208 0.067 Uiso 1 1 calc R U . . .
H5AB H 0.558651 0.143683 0.658060 0.067 Uiso 1 1 calc R U . . .
H5AC H 0.486002 0.083335 0.594737 0.067 Uiso 1 1 calc R U . . .
C9 C 0.46665(15) 0.40040(12) 0.60479(11) 0.0375(4) Uani 1 1 d . . . . .
H9A H 0.519404 0.415433 0.585871 0.056 Uiso 1 1 calc R U . . .
H9AB H 0.487325 0.352799 0.640561 0.056 Uiso 1 1 calc R U . . .
H9AC H 0.451243 0.449252 0.631097 0.056 Uiso 1 1 calc R U . . .
C10 C 0.34769(13) 0.44418(10) 0.48549(10) 0.0266(3) Uani 1 1 d . . . . .
H10A H 0.393287 0.451445 0.457011 0.032 Uiso 1 1 calc R U . . .
H10B H 0.344510 0.498217 0.511577 0.032 Uiso 1 1 calc R U . . .
C12 C 0.16609(15) 0.31405(12) 0.33802(10) 0.0364(4) Uani 1 1 d . . . . .
H12A H 0.160793 0.352752 0.295600 0.055 Uiso 1 1 calc R U . . .
H12B H 0.108004 0.319526 0.352659 0.055 Uiso 1 1 calc R U . . .
H12C H 0.171326 0.255635 0.321978 0.055 Uiso 1 1 calc R U . . .
C11 C 0.24664(13) 0.42015(10) 0.43067(10) 0.0273(3) Uani 1 1 d . . . . .
H11A H 0.198739 0.422038 0.457516 0.033 Uiso 1 1 calc R U . . .
H11B H 0.225524 0.460519 0.387331 0.033 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
C13 C15 1.5273(18) . ?
C13 C14 1.6899(18) . ?
C13 B10 1.705(2) . ?
C13 B6 1.706(2) . ?
C13 B7 1.707(2) . ?
C13 B5 1.7124(19) . ?
C14 B8 1.699(2) . ?
C14 B9 1.702(2) . ?
C14 B7 1.713(2) . ?
C14 B10 1.718(2) . ?
C14 Fe1 2.0730(13) . ?
C15 N1 1.3019(16) . ?
C15 N2 1.3459(17) . ?
C16 N1 1.4804(16) . ?
C16 C17 1.521(2) . ?
C16 C18 1.5222(18) . ?
C19 N2 1.4786(16) . ?
C19 C21 1.513(3) . ?
C19 C20 1.518(2) . ?
N1 Fe1 2.0895(12) . ?
B1 B5 1.772(2) . ?
B1 B6 1.775(2) . ?
B1 B3 1.778(2) . ?
B1 B4 1.785(3) . ?
B1 B2 1.787(3) . ?
B2 B6 1.773(2) . ?
B2 B8 1.775(2) . ?
B2 B7 1.776(2) . ?
B2 B3 1.788(3) . ?
B3 B9 1.775(2) . ?
B3 B8 1.777(2) . ?
B3 B4 1.789(3) . ?
B4 B5 1.771(2) . ?
B4 B10 1.778(2) . ?
B4 B9 1.778(2) . ?
B5 B10 1.787(2) . ?
B5 B6 1.789(3) . ?
B6 B7 1.787(2) . ?
B7 B8 1.761(2) . ?
B8 B9 1.754(3) . ?
B9 B10 1.767(2) . ?
Fe1 Cl1 2.2685(8) . ?
Fe1 Cl2 2.2802(8) . ?
Li1 O1 2.074(3) . ?
Li1 O6 2.078(3) . ?
Li1 O3 2.101(3) . ?
Li1 O2 2.127(3) . ?
Li1 O5 2.143(3) . ?
Li1 O4 2.144(3) . ?
O1 C2 1.420(2) . ?
O1 C1 1.4228(19) . ?
C1 C3 1.497(2) . ?
O2 C4 1.419(2) . ?
O2 C3 1.425(2) . ?
O3 C5 1.416(2) . ?
O3 C6 1.417(2) . ?
O4 C7 1.415(2) . ?
O4 C8 1.421(2) . ?
C7 C6 1.490(3) . ?
O6 C12 1.419(2) . ?
O6 C11 1.4211(19) . ?
O5 C9 1.414(2) . ?
O5 C10 1.4228(19) . ?
C10 C11 1.494(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
C15 C13 C14 111.74(9) . . ?
C15 C13 B10 116.25(12) . . ?
C14 C13 B10 60.81(9) . . ?
C15 C13 B6 124.24(11) . . ?
C14 C13 B6 111.49(11) . . ?
B10 C13 B6 114.82(10) . . ?
C15 C13 B7 113.17(11) . . ?
C14 C13 B7 60.54(9) . . ?
B10 C13 B7 112.99(11) . . ?
B6 C13 B7 63.15(9) . . ?
C15 C13 B5 126.43(12) . . ?
C14 C13 B5 111.54(10) . . ?
B10 C13 B5 63.03(9) . . ?
B6 C13 B5 63.10(9) . . ?
B7 C13 B5 114.84(11) . . ?
C13 C14 B8 109.02(10) . . ?
C13 C14 B9 108.94(10) . . ?
B8 C14 B9 62.11(10) . . ?
C13 C14 B7 60.24(9) . . ?
B8 C14 B7 62.16(10) . . ?
B9 C14 B7 112.90(11) . . ?
C13 C14 B10 60.04(8) . . ?
B8 C14 B10 112.89(10) . . ?
B9 C14 B10 62.20(9) . . ?
B7 C14 B10 112.07(10) . . ?
C13 C14 Fe1 108.91(8) . . ?
B8 C14 Fe1 131.48(9) . . ?
B9 C14 Fe1 128.71(9) . . ?
B7 C14 Fe1 115.49(9) . . ?
B10 C14 Fe1 111.80(9) . . ?
N1 C15 N2 123.95(12) . . ?
N1 C15 C13 115.54(11) . . ?
N2 C15 C13 120.40(11) . . ?
N1 C16 C17 109.98(12) . . ?
N1 C16 C18 109.00(11) . . ?
C17 C16 C18 110.26(12) . . ?
N2 C19 C21 109.76(12) . . ?
N2 C19 C20 108.27(13) . . ?
C21 C19 C20 112.55(14) . . ?
C15 N1 C16 119.06(11) . . ?
C15 N1 Fe1 121.18(9) . . ?
C16 N1 Fe1 119.53(8) . . ?
C15 N2 C19 131.25(11) . . ?
B5 B1 B6 60.56(9) . . ?
B5 B1 B3 108.28(11) . . ?
B6 B1 B3 108.14(11) . . ?
B5 B1 B4 59.72(9) . . ?
B6 B1 B4 108.15(11) . . ?
B3 B1 B4 60.27(10) . . ?
B5 B1 B2 108.23(11) . . ?
B6 B1 B2 59.67(9) . . ?
B3 B1 B2 60.18(10) . . ?
B4 B1 B2 108.16(11) . . ?
B6 B2 B8 107.92(11) . . ?
B6 B2 B7 60.48(9) . . ?
B8 B2 B7 59.46(9) . . ?
B6 B2 B1 59.83(9) . . ?
B8 B2 B1 107.27(13) . . ?
B7 B2 B1 107.70(12) . . ?
B6 B2 B3 107.84(13) . . ?
B8 B2 B3 59.82(9) . . ?
B7 B2 B3 107.47(12) . . ?
B1 B2 B3 59.65(10) . . ?
B9 B3 B8 59.19(9) . . ?
B9 B3 B1 107.61(12) . . ?
B8 B3 B1 107.62(11) . . ?
B9 B3 B2 107.17(11) . . ?
B8 B3 B2 59.74(9) . . ?
B1 B3 B2 60.17(10) . . ?
B9 B3 B4 59.85(10) . . ?
B8 B3 B4 107.26(11) . . ?
B1 B3 B4 60.07(10) . . ?
B2 B3 B4 107.99(12) . . ?
B5 B4 B10 60.45(8) . . ?
B5 B4 B9 107.99(10) . . ?
B10 B4 B9 59.58(9) . . ?
B5 B4 B1 59.76(9) . . ?
B10 B4 B1 107.54(11) . . ?
B9 B4 B1 107.17(13) . . ?
B5 B4 B3 107.83(12) . . ?
B10 B4 B3 107.41(11) . . ?
B9 B4 B3 59.69(10) . . ?
B1 B4 B3 59.67(10) . . ?
C13 B5 B4 104.86(10) . . ?
C13 B5 B1 104.46(12) . . ?
B4 B5 B1 60.52(9) . . ?
C13 B5 B10 58.29(8) . . ?
B4 B5 B10 59.96(8) . . ?
B1 B5 B10 107.76(11) . . ?
C13 B5 B6 58.28(9) . . ?
B4 B5 B6 108.19(12) . . ?
B1 B5 B6 59.82(10) . . ?
B10 B5 B6 107.02(11) . . ?
C13 B6 B2 104.94(11) . . ?
C13 B6 B1 104.56(11) . . ?
B2 B6 B1 60.50(10) . . ?
C13 B6 B7 58.46(9) . . ?
B2 B6 B7 59.86(9) . . ?
B1 B6 B7 107.73(11) . . ?
C13 B6 B5 58.62(9) . . ?
B2 B6 B5 108.14(12) . . ?
B1 B6 B5 59.62(9) . . ?
B7 B6 B5 107.38(11) . . ?
C13 B7 C14 59.22(9) . . ?
C13 B7 B8 105.39(12) . . ?
C14 B7 B8 58.55(9) . . ?
C13 B7 B2 104.74(11) . . ?
C14 B7 B2 105.98(11) . . ?
B8 B7 B2 60.24(9) . . ?
C13 B7 B6 58.39(9) . . ?
C14 B7 B6 106.62(12) . . ?
B8 B7 B6 107.87(11) . . ?
B2 B7 B6 59.66(9) . . ?
C14 B8 B9 59.01(9) . . ?
C14 B8 B7 59.29(9) . . ?
B9 B8 B7 108.06(12) . . ?
C14 B8 B2 106.61(11) . . ?
B9 B8 B2 108.66(12) . . ?
B7 B8 B2 60.30(9) . . ?
C14 B8 B3 106.49(12) . . ?
B9 B8 B3 60.36(10) . . ?
B7 B8 B3 108.63(11) . . ?
B2 B8 B3 60.44(9) . . ?
C14 B9 B8 58.88(9) . . ?
C14 B9 B10 59.37(9) . . ?
B8 B9 B10 107.98(12) . . ?
C14 B9 B3 106.45(12) . . ?
B8 B9 B3 60.44(10) . . ?
B10 B9 B3 108.52(11) . . ?
C14 B9 B4 106.64(11) . . ?
B8 B9 B4 108.73(12) . . ?
B10 B9 B4 60.20(9) . . ?
B3 B9 B4 60.46(10) . . ?
C13 B10 C14 59.15(9) . . ?
C13 B10 B9 105.29(12) . . ?
C14 B10 B9 58.43(9) . . ?
C13 B10 B4 104.88(11) . . ?
C14 B10 B4 105.92(12) . . ?
B9 B10 B4 60.22(9) . . ?
C13 B10 B5 58.68(8) . . ?
C14 B10 B5 106.74(12) . . ?
B9 B10 B5 107.82(11) . . ?
B4 B10 B5 59.59(9) . . ?
C14 Fe1 N1 82.49(5) . . ?
C14 Fe1 Cl1 115.55(5) . . ?
N1 Fe1 Cl1 106.97(4) . . ?
C14 Fe1 Cl2 108.74(5) . . ?
N1 Fe1 Cl2 115.93(4) . . ?
Cl1 Fe1 Cl2 120.96(2) . . ?
O1 Li1 O6 91.38(13) . . ?
O1 Li1 O3 102.25(12) . . ?
O6 Li1 O3 162.16(15) . . ?
O1 Li1 O2 78.32(10) . . ?
O6 Li1 O2 100.24(13) . . ?
O3 Li1 O2 93.83(11) . . ?
O1 Li1 O5 163.02(15) . . ?
O6 Li1 O5 77.51(10) . . ?
O3 Li1 O5 91.43(12) . . ?
O2 Li1 O5 90.91(11) . . ?
O1 Li1 O4 91.82(11) . . ?
O6 Li1 O4 90.05(11) . . ?
O3 Li1 O4 78.19(11) . . ?
O2 Li1 O4 165.83(15) . . ?
O5 Li1 O4 100.88(12) . . ?
C2 O1 C1 111.42(13) . . ?
C2 O1 Li1 129.63(13) . . ?
C1 O1 Li1 114.50(12) . . ?
O1 C1 C3 108.27(13) . . ?
C4 O2 C3 112.00(13) . . ?
C4 O2 Li1 125.58(13) . . ?
C3 O2 Li1 107.20(12) . . ?
C5 O3 C6 112.23(14) . . ?
C5 O3 Li1 125.64(13) . . ?
C6 O3 Li1 112.94(13) . . ?
O2 C3 C1 108.25(14) . . ?
C7 O4 C8 112.67(14) . . ?
C7 O4 Li1 108.22(13) . . ?
C8 O4 Li1 128.39(14) . . ?
O4 C7 C6 108.55(15) . . ?
C12 O6 C11 111.82(13) . . ?
C12 O6 Li1 129.76(13) . . ?
C11 O6 Li1 114.74(12) . . ?
O3 C6 C7 108.65(15) . . ?
C9 O5 C10 112.10(13) . . ?
C9 O5 Li1 126.92(13) . . ?
C10 O5 Li1 109.28(12) . . ?
O5 C10 C11 107.78(13) . . ?
O6 C11 C10 108.06(13) . . ?

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
C15 C13 C14 B8 145.14(12) . . . . ?
B10 C13 C14 B8 -106.03(12) . . . . ?
B6 C13 C14 B8 1.24(15) . . . . ?
B7 C13 C14 B8 40.00(11) . . . . ?
B5 C13 C14 B8 -67.21(15) . . . . ?
C15 C13 C14 B9 -148.74(12) . . . . ?
B10 C13 C14 B9 -39.92(11) . . . . ?
B6 C13 C14 B9 67.36(15) . . . . ?
B7 C13 C14 B9 106.12(12) . . . . ?
B5 C13 C14 B9 -1.09(16) . . . . ?
C15 C13 C14 B7 105.14(13) . . . . ?
B10 C13 C14 B7 -146.03(11) . . . . ?
B6 C13 C14 B7 -38.76(11) . . . . ?
B5 C13 C14 B7 -107.20(12) . . . . ?
C15 C13 C14 B10 -108.83(13) . . . . ?
B6 C13 C14 B10 107.27(12) . . . . ?
B7 C13 C14 B10 146.03(11) . . . . ?
B5 C13 C14 B10 38.83(11) . . . . ?
C15 C13 C14 Fe1 -4.02(14) . . . . ?
B10 C13 C14 Fe1 104.81(10) . . . . ?
B6 C13 C14 Fe1 -147.92(9) . . . . ?
B7 C13 C14 Fe1 -109.16(10) . . . . ?
B5 C13 C14 Fe1 143.64(10) . . . . ?
C14 C13 C15 N1 2.97(18) . . . . ?
B10 C13 C15 N1 -64.15(17) . . . . ?
B6 C13 C15 N1 141.43(14) . . . . ?
B7 C13 C15 N1 69.06(16) . . . . ?
B5 C13 C15 N1 -138.82(14) . . . . ?
C14 C13 C15 N2 -173.29(13) . . . . ?
B10 C13 C15 N2 119.58(14) . . . . ?
B6 C13 C15 N2 -34.8(2) . . . . ?
B7 C13 C15 N2 -107.20(15) . . . . ?
B5 C13 C15 N2 44.9(2) . . . . ?
N2 C15 N1 C16 1.3(2) . . . . ?
C13 C15 N1 C16 -174.86(12) . . . . ?
N2 C15 N1 Fe1 175.66(12) . . . . ?
C13 C15 N1 Fe1 -0.46(18) . . . . ?
C17 C16 N1 C15 79.64(16) . . . . ?
C18 C16 N1 C15 -159.37(13) . . . . ?
C17 C16 N1 Fe1 -94.85(12) . . . . ?
C18 C16 N1 Fe1 26.13(16) . . . . ?
N1 C15 N2 C19 163.36(16) . . . . ?
C13 C15 N2 C19 -20.7(2) . . . . ?
C21 C19 N2 C15 -95.30(19) . . . . ?
C20 C19 N2 C15 141.49(17) . . . . ?
B5 B1 B2 B6 37.61(11) . . . . ?
B3 B1 B2 B6 138.68(11) . . . . ?
B4 B1 B2 B6 100.83(12) . . . . ?
B5 B1 B2 B8 -63.45(14) . . . . ?
B6 B1 B2 B8 -101.06(12) . . . . ?
B3 B1 B2 B8 37.62(10) . . . . ?
B4 B1 B2 B8 -0.23(14) . . . . ?
B5 B1 B2 B7 -0.79(15) . . . . ?
B6 B1 B2 B7 -38.40(10) . . . . ?
B3 B1 B2 B7 100.28(12) . . . . ?
B4 B1 B2 B7 62.43(14) . . . . ?
B5 B1 B2 B3 -101.07(12) . . . . ?
B6 B1 B2 B3 -138.68(11) . . . . ?
B4 B1 B2 B3 -37.85(10) . . . . ?
B5 B1 B3 B9 0.89(16) . . . . ?
B6 B1 B3 B9 -63.24(16) . . . . ?
B4 B1 B3 B9 37.74(11) . . . . ?
B2 B1 B3 B9 -100.08(12) . . . . ?
B5 B1 B3 B8 63.31(16) . . . . ?
B6 B1 B3 B8 -0.82(17) . . . . ?
B4 B1 B3 B8 100.16(13) . . . . ?
B2 B1 B3 B8 -37.66(11) . . . . ?
B5 B1 B3 B2 100.97(12) . . . . ?
B6 B1 B3 B2 36.85(11) . . . . ?
B4 B1 B3 B2 137.82(11) . . . . ?
B5 B1 B3 B4 -36.85(11) . . . . ?
B6 B1 B3 B4 -100.97(12) . . . . ?
B2 B1 B3 B4 -137.82(11) . . . . ?
B6 B2 B3 B9 63.98(14) . . . . ?
B8 B2 B3 B9 -36.78(11) . . . . ?
B7 B2 B3 B9 0.17(16) . . . . ?
B1 B2 B3 B9 100.82(13) . . . . ?
B6 B2 B3 B8 100.76(12) . . . . ?
B7 B2 B3 B8 36.95(11) . . . . ?
B1 B2 B3 B8 137.60(12) . . . . ?
B6 B2 B3 B1 -36.84(10) . . . . ?
B8 B2 B3 B1 -137.60(12) . . . . ?
B7 B2 B3 B1 -100.66(13) . . . . ?
B6 B2 B3 B4 0.88(13) . . . . ?
B8 B2 B3 B4 -99.89(12) . . . . ?
B7 B2 B3 B4 -62.94(14) . . . . ?
B1 B2 B3 B4 37.72(10) . . . . ?
B6 B1 B4 B5 -37.79(11) . . . . ?
B3 B1 B4 B5 -138.75(11) . . . . ?
B2 B1 B4 B5 -100.94(12) . . . . ?
B5 B1 B4 B10 38.45(11) . . . . ?
B6 B1 B4 B10 0.66(15) . . . . ?
B3 B1 B4 B10 -100.29(12) . . . . ?
B2 B1 B4 B10 -62.48(14) . . . . ?
B5 B1 B4 B9 101.19(11) . . . . ?
B6 B1 B4 B9 63.40(14) . . . . ?
B3 B1 B4 B9 -37.56(10) . . . . ?
B2 B1 B4 B9 0.25(14) . . . . ?
B5 B1 B4 B3 138.75(11) . . . . ?
B6 B1 B4 B3 100.96(12) . . . . ?
B2 B1 B4 B3 37.81(10) . . . . ?
B9 B3 B4 B5 -100.82(11) . . . . ?
B8 B3 B4 B5 -64.01(13) . . . . ?
B1 B3 B4 B5 36.76(10) . . . . ?
B2 B3 B4 B5 -1.01(13) . . . . ?
B9 B3 B4 B10 -37.06(11) . . . . ?
B8 B3 B4 B10 -0.25(15) . . . . ?
B1 B3 B4 B10 100.51(12) . . . . ?
B2 B3 B4 B10 62.75(13) . . . . ?
B8 B3 B4 B9 36.81(11) . . . . ?
B1 B3 B4 B9 137.58(11) . . . . ?
B2 B3 B4 B9 99.81(11) . . . . ?
B9 B3 B4 B1 -137.58(11) . . . . ?
B8 B3 B4 B1 -100.77(12) . . . . ?
B2 B3 B4 B1 -37.76(10) . . . . ?
C15 C13 B5 B4 143.36(13) . . . . ?
C14 C13 B5 B4 1.51(15) . . . . ?
B10 C13 B5 B4 39.40(11) . . . . ?
B6 C13 B5 B4 -102.45(12) . . . . ?
B7 C13 B5 B4 -64.92(14) . . . . ?
C15 C13 B5 B1 -153.86(13) . . . . ?
C14 C13 B5 B1 64.28(14) . . . . ?
B10 C13 B5 B1 102.18(12) . . . . ?
B6 C13 B5 B1 -39.68(11) . . . . ?
B7 C13 B5 B1 -2.14(15) . . . . ?
C15 C13 B5 B10 103.96(15) . . . . ?
C14 C13 B5 B10 -37.89(11) . . . . ?
B6 C13 B5 B10 -141.85(12) . . . . ?
B7 C13 B5 B10 -104.32(12) . . . . ?
C15 C13 B5 B6 -114.19(15) . . . . ?
C14 C13 B5 B6 103.96(12) . . . . ?
B10 C13 B5 B6 141.85(12) . . . . ?
B7 C13 B5 B6 37.53(11) . . . . ?
B10 B4 B5 C13 -38.59(11) . . . . ?
B9 B4 B5 C13 -1.35(16) . . . . ?
B1 B4 B5 C13 98.44(12) . . . . ?
B3 B4 B5 C13 61.72(13) . . . . ?
B10 B4 B5 B1 -137.03(12) . . . . ?
B9 B4 B5 B1 -99.79(14) . . . . ?
B3 B4 B5 B1 -36.72(10) . . . . ?
B9 B4 B5 B10 37.24(12) . . . . ?
B1 B4 B5 B10 137.03(12) . . . . ?
B3 B4 B5 B10 100.31(12) . . . . ?
B10 B4 B5 B6 -99.55(12) . . . . ?
B9 B4 B5 B6 -62.32(14) . . . . ?
B1 B4 B5 B6 37.47(10) . . . . ?
B3 B4 B5 B6 0.76(13) . . . . ?
B6 B1 B5 C13 38.92(10) . . . . ?
B3 B1 B5 C13 -62.03(14) . . . . ?
B4 B1 B5 C13 -99.12(11) . . . . ?
B2 B1 B5 C13 1.70(14) . . . . ?
B6 B1 B5 B4 138.04(11) . . . . ?
B3 B1 B5 B4 37.09(11) . . . . ?
B2 B1 B5 B4 100.82(12) . . . . ?
B6 B1 B5 B10 99.75(12) . . . . ?
B3 B1 B5 B10 -1.20(15) . . . . ?
B4 B1 B5 B10 -38.29(11) . . . . ?
B2 B1 B5 B10 62.53(14) . . . . ?
B3 B1 B5 B6 -100.95(13) . . . . ?
B4 B1 B5 B6 -138.04(11) . . . . ?
B2 B1 B5 B6 -37.22(11) . . . . ?
C15 C13 B6 B2 -140.21(13) . . . . ?
C14 C13 B6 B2 -1.66(15) . . . . ?
B10 C13 B6 B2 65.05(15) . . . . ?
B7 C13 B6 B2 -39.32(11) . . . . ?
B5 C13 B6 B2 102.39(12) . . . . ?
C15 C13 B6 B1 157.00(13) . . . . ?
C14 C13 B6 B1 -64.45(14) . . . . ?
B10 C13 B6 B1 2.26(16) . . . . ?
B7 C13 B6 B1 -102.11(12) . . . . ?
B5 C13 B6 B1 39.60(11) . . . . ?
C15 C13 B6 B7 -100.89(14) . . . . ?
C14 C13 B6 B7 37.66(10) . . . . ?
B10 C13 B6 B7 104.37(13) . . . . ?
B5 C13 B6 B7 141.71(11) . . . . ?
C15 C13 B6 B5 117.40(15) . . . . ?
C14 C13 B6 B5 -104.05(12) . . . . ?
B10 C13 B6 B5 -37.34(12) . . . . ?
B7 C13 B6 B5 -141.71(11) . . . . ?
B8 B2 B6 C13 1.45(15) . . . . ?
B7 B2 B6 C13 38.64(11) . . . . ?
B1 B2 B6 C13 -98.51(12) . . . . ?
B3 B2 B6 C13 -61.74(13) . . . . ?
B8 B2 B6 B1 99.96(13) . . . . ?
B7 B2 B6 B1 137.15(12) . . . . ?
B3 B2 B6 B1 36.77(10) . . . . ?
B8 B2 B6 B7 -37.19(11) . . . . ?
B1 B2 B6 B7 -137.15(12) . . . . ?
B3 B2 B6 B7 -100.38(12) . . . . ?
B8 B2 B6 B5 62.79(13) . . . . ?
B7 B2 B6 B5 99.98(11) . . . . ?
B1 B2 B6 B5 -37.18(10) . . . . ?
B3 B2 B6 B5 -0.41(13) . . . . ?
B5 B1 B6 C13 -39.11(10) . . . . ?
B3 B1 B6 C13 62.09(15) . . . . ?
B4 B1 B6 C13 -1.69(15) . . . . ?
B2 B1 B6 C13 99.16(12) . . . . ?
B5 B1 B6 B2 -138.27(11) . . . . ?
B3 B1 B6 B2 -37.07(12) . . . . ?
B4 B1 B6 B2 -100.85(13) . . . . ?
B5 B1 B6 B7 -100.14(12) . . . . ?
B3 B1 B6 B7 1.06(16) . . . . ?
B4 B1 B6 B7 -62.72(15) . . . . ?
B2 B1 B6 B7 38.13(11) . . . . ?
B3 B1 B6 B5 101.20(13) . . . . ?
B4 B1 B6 B5 37.42(11) . . . . ?
B2 B1 B6 B5 138.27(11) . . . . ?
B4 B5 B6 C13 96.56(11) . . . . ?
B1 B5 B6 C13 134.34(11) . . . . ?
B10 B5 B6 C13 33.34(10) . . . . ?
C13 B5 B6 B2 -96.78(11) . . . . ?
B4 B5 B6 B2 -0.22(13) . . . . ?
B1 B5 B6 B2 37.56(10) . . . . ?
B10 B5 B6 B2 -63.44(12) . . . . ?
C13 B5 B6 B1 -134.34(11) . . . . ?
B4 B5 B6 B1 -37.78(10) . . . . ?
B10 B5 B6 B1 -101.01(12) . . . . ?
C13 B5 B6 B7 -33.60(10) . . . . ?
B4 B5 B6 B7 62.97(12) . . . . ?
B1 B5 B6 B7 100.75(12) . . . . ?
B10 B5 B6 B7 -0.26(14) . . . . ?
C15 C13 B7 C14 -102.77(11) . . . . ?
B10 C13 B7 C14 32.00(9) . . . . ?
B6 C13 B7 C14 139.24(10) . . . . ?
B5 C13 B7 C14 101.73(11) . . . . ?
C15 C13 B7 B8 -140.22(10) . . . . ?
C14 C13 B7 B8 -37.45(9) . . . . ?
B10 C13 B7 B8 -5.45(13) . . . . ?
B6 C13 B7 B8 101.79(11) . . . . ?
B5 C13 B7 B8 64.28(13) . . . . ?
C15 C13 B7 B2 157.17(11) . . . . ?
C14 C13 B7 B2 -100.06(11) . . . . ?
B10 C13 B7 B2 -68.06(13) . . . . ?
B6 C13 B7 B2 39.18(10) . . . . ?
B5 C13 B7 B2 1.66(15) . . . . ?
C15 C13 B7 B6 117.99(12) . . . . ?
C14 C13 B7 B6 -139.24(10) . . . . ?
B10 C13 B7 B6 -107.24(11) . . . . ?
B5 C13 B7 B6 -37.51(11) . . . . ?
B8 C14 B7 C13 -136.59(10) . . . . ?
B9 C14 B7 C13 -99.46(12) . . . . ?
B10 C14 B7 C13 -31.49(10) . . . . ?
Fe1 C14 B7 C13 98.10(10) . . . . ?
C13 C14 B7 B8 136.59(10) . . . . ?
B9 C14 B7 B8 37.13(11) . . . . ?
B10 C14 B7 B8 105.10(12) . . . . ?
Fe1 C14 B7 B8 -125.31(11) . . . . ?
C13 C14 B7 B2 97.90(11) . . . . ?
B8 C14 B7 B2 -38.69(11) . . . . ?
B9 C14 B7 B2 -1.57(15) . . . . ?
B10 C14 B7 B2 66.41(14) . . . . ?
Fe1 C14 B7 B2 -164.00(9) . . . . ?
C13 C14 B7 B6 35.47(9) . . . . ?
B8 C14 B7 B6 -101.12(11) . . . . ?
B9 C14 B7 B6 -63.99(14) . . . . ?
B10 C14 B7 B6 3.98(14) . . . . ?
Fe1 C14 B7 B6 133.57(9) . . . . ?
B6 B2 B7 C13 -38.56(10) . . . . ?
B8 B2 B7 C13 99.54(12) . . . . ?
B1 B2 B7 C13 -0.46(14) . . . . ?
B3 B2 B7 C13 62.44(14) . . . . ?
B6 B2 B7 C14 -100.20(13) . . . . ?
B8 B2 B7 C14 37.90(11) . . . . ?
B1 B2 B7 C14 -62.10(14) . . . . ?
B3 B2 B7 C14 0.80(15) . . . . ?
B6 B2 B7 B8 -138.11(13) . . . . ?
B1 B2 B7 B8 -100.00(13) . . . . ?
B3 B2 B7 B8 -37.10(12) . . . . ?
B8 B2 B7 B6 138.11(13) . . . . ?
B1 B2 B7 B6 38.11(11) . . . . ?
B3 B2 B7 B6 101.00(13) . . . . ?
B2 B6 B7 C13 134.94(12) . . . . ?
B1 B6 B7 C13 96.52(12) . . . . ?
B5 B6 B7 C13 33.66(10) . . . . ?
C13 B6 B7 C14 -35.83(10) . . . . ?
B2 B6 B7 C14 99.10(12) . . . . ?
B1 B6 B7 C14 60.68(14) . . . . ?
B5 B6 B7 C14 -2.17(14) . . . . ?
C13 B6 B7 B8 -97.42(12) . . . . ?
B2 B6 B7 B8 37.52(12) . . . . ?
B1 B6 B7 B8 -0.90(16) . . . . ?
B5 B6 B7 B8 -63.75(14) . . . . ?
C13 B6 B7 B2 -134.94(12) . . . . ?
B1 B6 B7 B2 -38.42(12) . . . . ?
B5 B6 B7 B2 -101.27(12) . . . . ?
C13 C14 B8 B9 101.89(11) . . . . ?
B7 C14 B8 B9 141.01(11) . . . . ?
B10 C14 B8 B9 37.23(11) . . . . ?
Fe1 C14 B8 B9 -118.45(13) . . . . ?
C13 C14 B8 B7 -39.12(10) . . . . ?
B9 C14 B8 B7 -141.01(11) . . . . ?
B10 C14 B8 B7 -103.79(12) . . . . ?
Fe1 C14 B8 B7 100.54(13) . . . . ?
C13 C14 B8 B2 -0.25(15) . . . . ?
B9 C14 B8 B2 -102.14(12) . . . . ?
B7 C14 B8 B2 38.87(11) . . . . ?
B10 C14 B8 B2 -64.91(14) . . . . ?
Fe1 C14 B8 B2 139.41(11) . . . . ?
C13 C14 B8 B3 63.09(14) . . . . ?
B9 C14 B8 B3 -38.80(11) . . . . ?
B7 C14 B8 B3 102.21(12) . . . . ?
B10 C14 B8 B3 -1.57(15) . . . . ?
Fe1 C14 B8 B3 -157.25(10) . . . . ?
C13 B7 B8 C14 37.76(9) . . . . ?
B2 B7 B8 C14 136.18(12) . . . . ?
B6 B7 B8 C14 98.92(12) . . . . ?
C13 B7 B8 B9 3.20(13) . . . . ?
C14 B7 B8 B9 -34.56(10) . . . . ?
B2 B7 B8 B9 101.62(12) . . . . ?
B6 B7 B8 B9 64.36(14) . . . . ?
C13 B7 B8 B2 -98.42(12) . . . . ?
C14 B7 B8 B2 -136.18(12) . . . . ?
B6 B7 B8 B2 -37.26(12) . . . . ?
C13 B7 B8 B3 -60.76(14) . . . . ?
C14 B7 B8 B3 -98.52(13) . . . . ?
B2 B7 B8 B3 37.66(12) . . . . ?
B6 B7 B8 B3 0.40(16) . . . . ?
B6 B2 B8 C14 -0.76(16) . . . . ?
B7 B2 B8 C14 -38.40(11) . . . . ?
B1 B2 B8 C14 62.33(14) . . . . ?
B3 B2 B8 C14 99.87(13) . . . . ?
B6 B2 B8 B9 -62.97(14) . . . . ?
B7 B2 B8 B9 -100.60(13) . . . . ?
B1 B2 B8 B9 0.12(14) . . . . ?
B3 B2 B8 B9 37.66(11) . . . . ?
B6 B2 B8 B7 37.64(11) . . . . ?
B1 B2 B8 B7 100.73(13) . . . . ?
B3 B2 B8 B7 138.27(13) . . . . ?
B6 B2 B8 B3 -100.63(13) . . . . ?
B7 B2 B8 B3 -138.27(13) . . . . ?
B1 B2 B8 B3 -37.54(11) . . . . ?
B9 B3 B8 C14 38.17(10) . . . . ?
B1 B3 B8 C14 -62.21(15) . . . . ?
B2 B3 B8 C14 -100.07(12) . . . . ?
B4 B3 B8 C14 1.07(15) . . . . ?
B1 B3 B8 B9 -100.38(13) . . . . ?
B2 B3 B8 B9 -138.24(12) . . . . ?
B4 B3 B8 B9 -37.10(11) . . . . ?
B9 B3 B8 B7 100.64(13) . . . . ?
B1 B3 B8 B7 0.26(17) . . . . ?
B2 B3 B8 B7 -37.60(12) . . . . ?
B4 B3 B8 B7 63.54(15) . . . . ?
B9 B3 B8 B2 138.24(12) . . . . ?
B1 B3 B8 B2 37.86(12) . . . . ?
B4 B3 B8 B2 101.14(13) . . . . ?
C13 C14 B9 B8 -102.01(12) . . . . ?
B7 C14 B9 B8 -37.15(11) . . . . ?
B10 C14 B9 B8 -140.95(11) . . . . ?
Fe1 C14 B9 B8 122.42(13) . . . . ?
C13 C14 B9 B10 38.93(11) . . . . ?
B8 C14 B9 B10 140.95(11) . . . . ?
B7 C14 B9 B10 103.80(12) . . . . ?
Fe1 C14 B9 B10 -96.63(13) . . . . ?
C13 C14 B9 B3 -63.19(14) . . . . ?
B8 C14 B9 B3 38.83(11) . . . . ?
B7 C14 B9 B3 1.67(15) . . . . ?
B10 C14 B9 B3 -102.12(12) . . . . ?
Fe1 C14 B9 B3 161.25(10) . . . . ?
C13 C14 B9 B4 0.17(16) . . . . ?
B8 C14 B9 B4 102.19(13) . . . . ?
B7 C14 B9 B4 65.04(15) . . . . ?
B10 C14 B9 B4 -38.76(11) . . . . ?
Fe1 C14 B9 B4 -135.39(11) . . . . ?
B7 B8 B9 C14 34.68(9) . . . . ?
B2 B8 B9 C14 98.58(12) . . . . ?
B3 B8 B9 C14 136.27(11) . . . . ?
C14 B8 B9 B10 -34.75(9) . . . . ?
B7 B8 B9 B10 -0.07(13) . . . . ?
B2 B8 B9 B10 63.83(13) . . . . ?
B3 B8 B9 B10 101.52(11) . . . . ?
C14 B8 B9 B3 -136.27(11) . . . . ?
B7 B8 B9 B3 -101.60(11) . . . . ?
B2 B8 B9 B3 -37.70(11) . . . . ?
C14 B8 B9 B4 -98.54(11) . . . . ?
B7 B8 B9 B4 -63.87(13) . . . . ?
B2 B8 B9 B4 0.03(14) . . . . ?
B3 B8 B9 B4 37.73(11) . . . . ?
B8 B3 B9 C14 -38.10(11) . . . . ?
B1 B3 B9 C14 62.30(15) . . . . ?
B2 B3 B9 C14 -1.08(15) . . . . ?
B4 B3 B9 C14 100.13(12) . . . . ?
B1 B3 B9 B8 100.40(13) . . . . ?
B2 B3 B9 B8 37.02(11) . . . . ?
B4 B3 B9 B8 138.23(12) . . . . ?
B8 B3 B9 B10 -100.62(12) . . . . ?
B1 B3 B9 B10 -0.22(16) . . . . ?
B2 B3 B9 B10 -63.60(15) . . . . ?
B4 B3 B9 B10 37.61(11) . . . . ?
B8 B3 B9 B4 -138.23(12) . . . . ?
B1 B3 B9 B4 -37.83(11) . . . . ?
B2 B3 B9 B4 -101.21(13) . . . . ?
B5 B4 B9 C14 0.75(16) . . . . ?
B10 B4 B9 C14 38.37(11) . . . . ?
B1 B4 B9 C14 -62.26(14) . . . . ?
B3 B4 B9 C14 -99.81(13) . . . . ?
B5 B4 B9 B8 62.83(15) . . . . ?
B10 B4 B9 B8 100.45(12) . . . . ?
B1 B4 B9 B8 -0.18(14) . . . . ?
B3 B4 B9 B8 -37.73(11) . . . . ?
B5 B4 B9 B10 -37.62(12) . . . . ?
B1 B4 B9 B10 -100.63(12) . . . . ?
B3 B4 B9 B10 -138.18(12) . . . . ?
B5 B4 B9 B3 100.55(13) . . . . ?
B10 B4 B9 B3 138.18(12) . . . . ?
B1 B4 B9 B3 37.55(11) . . . . ?
C15 C13 B10 C14 101.40(12) . . . . ?
B6 C13 B10 C14 -101.76(12) . . . . ?
B7 C13 B10 C14 -31.90(10) . . . . ?
B5 C13 B10 C14 -139.13(11) . . . . ?
C15 C13 B10 B9 138.70(11) . . . . ?
C14 C13 B10 B9 37.30(9) . . . . ?
B6 C13 B10 B9 -64.46(13) . . . . ?
B7 C13 B10 B9 5.40(13) . . . . ?
B5 C13 B10 B9 -101.83(11) . . . . ?
C15 C13 B10 B4 -158.70(11) . . . . ?
C14 C13 B10 B4 99.90(12) . . . . ?
B6 C13 B10 B4 -1.86(15) . . . . ?
B7 C13 B10 B4 68.00(13) . . . . ?
B5 C13 B10 B4 -39.23(11) . . . . ?
C15 C13 B10 B5 -119.47(13) . . . . ?
C14 C13 B10 B5 139.13(11) . . . . ?
B6 C13 B10 B5 37.37(12) . . . . ?
B7 C13 B10 B5 107.23(11) . . . . ?
B8 C14 B10 C13 99.49(11) . . . . ?
B9 C14 B10 C13 136.68(11) . . . . ?
B7 C14 B10 C13 31.56(10) . . . . ?
Fe1 C14 B10 C13 -99.92(9) . . . . ?
C13 C14 B10 B9 -136.68(11) . . . . ?
B8 C14 B10 B9 -37.19(11) . . . . ?
B7 C14 B10 B9 -105.12(12) . . . . ?
Fe1 C14 B10 B9 123.40(10) . . . . ?
C13 C14 B10 B4 -98.08(11) . . . . ?
B8 C14 B10 B4 1.41(14) . . . . ?
B9 C14 B10 B4 38.60(10) . . . . ?
B7 C14 B10 B4 -66.52(13) . . . . ?
Fe1 C14 B10 B4 162.00(9) . . . . ?
C13 C14 B10 B5 -35.72(9) . . . . ?
B8 C14 B10 B5 63.77(14) . . . . ?
B9 C14 B10 B5 100.96(12) . . . . ?
B7 C14 B10 B5 -4.16(14) . . . . ?
Fe1 C14 B10 B5 -135.64(9) . . . . ?
C14 B9 B10 C13 -37.64(9) . . . . ?
B8 B9 B10 C13 -3.09(13) . . . . ?
B3 B9 B10 C13 60.92(13) . . . . ?
B4 B9 B10 C13 98.64(11) . . . . ?
B8 B9 B10 C14 34.55(9) . . . . ?
B3 B9 B10 C14 98.55(13) . . . . ?
B4 B9 B10 C14 136.27(12) . . . . ?
C14 B9 B10 B4 -136.27(12) . . . . ?
B8 B9 B10 B4 -101.73(12) . . . . ?
B3 B9 B10 B4 -37.72(12) . . . . ?
C14 B9 B10 B5 -99.07(12) . . . . ?
B8 B9 B10 B5 -64.53(13) . . . . ?
B3 B9 B10 B5 -0.52(15) . . . . ?
B4 B9 B10 B5 37.20(11) . . . . ?
B5 B4 B10 C13 38.79(11) . . . . ?
B9 B4 B10 C13 -99.34(13) . . . . ?
B1 B4 B10 C13 0.64(15) . . . . ?
B3 B4 B10 C13 -62.23(14) . . . . ?
B5 B4 B10 C14 100.37(12) . . . . ?
B9 B4 B10 C14 -37.76(10) . . . . ?
B1 B4 B10 C14 62.22(13) . . . . ?
B3 B4 B10 C14 -0.65(14) . . . . ?
B5 B4 B10 B9 138.13(13) . . . . ?
B1 B4 B10 B9 99.99(13) . . . . ?
B3 B4 B10 B9 37.11(11) . . . . ?
B9 B4 B10 B5 -138.13(13) . . . . ?
B1 B4 B10 B5 -38.14(11) . . . . ?
B3 B4 B10 B5 -101.02(13) . . . . ?
B4 B5 B10 C13 -134.87(13) . . . . ?
B1 B5 B10 C13 -96.33(13) . . . . ?
B6 B5 B10 C13 -33.33(10) . . . . ?
C13 B5 B10 C14 35.92(10) . . . . ?
B4 B5 B10 C14 -98.95(12) . . . . ?
B1 B5 B10 C14 -60.41(13) . . . . ?
B6 B5 B10 C14 2.59(14) . . . . ?
C13 B5 B10 B9 97.39(13) . . . . ?
B4 B5 B10 B9 -37.48(11) . . . . ?
B1 B5 B10 B9 1.06(15) . . . . ?
B6 B5 B10 B9 64.06(13) . . . . ?
C13 B5 B10 B4 134.87(13) . . . . ?
B1 B5 B10 B4 38.54(11) . . . . ?
B6 B5 B10 B4 101.54(13) . . . . ?
C2 O1 C1 C3 -174.96(16) . . . . ?
Li1 O1 C1 C3 26.3(2) . . . . ?
C4 O2 C3 C1 -168.93(14) . . . . ?
Li1 O2 C3 C1 49.64(16) . . . . ?
O1 C1 C3 O2 -50.46(18) . . . . ?
C8 O4 C7 C6 -165.61(16) . . . . ?
Li1 O4 C7 C6 46.60(18) . . . . ?
C5 O3 C6 C7 -178.40(18) . . . . ?
Li1 O3 C6 C7 32.7(2) . . . . ?
O4 C7 C6 O3 -53.0(2) . . . . ?
C9 O5 C10 C11 -168.01(13) . . . . ?
Li1 O5 C10 C11 45.99(15) . . . . ?
C12 O6 C11 C10 -167.15(13) . . . . ?
Li1 O6 C11 C10 32.27(16) . . . . ?
O5 C10 C11 O6 -51.27(16) . . . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_fe0019_a
_database_code_depnum_ccdc_archive 'CCDC 1574327'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H56 B20 Mo2 N4 O4, 4(C4 H8 O)'
_chemical_formula_sum            'C19 H44 B10 Mo N2 O4'
_chemical_formula_weight         568.60

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'

_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                   9.4087(4)
_cell_length_b                   17.8661(8)
_cell_length_c                   16.6682(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.737(3)
_cell_angle_gamma                90
_cell_volume                     2795.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    24078
_cell_measurement_theta_min      2.280
_cell_measurement_theta_max      25.349

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2679
_exptl_crystal_size_mid          0.1483
_exptl_crystal_size_min          0.1247
_exptl_absorpt_coefficient_mu    0.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            24078
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5122
_reflns_number_gt                4037
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0378P)²+3.5305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5122
_refine_ls_number_parameters     425
_refine_ls_number_restraints     1090
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2849(4) -0.2242(2) 0.3256(2) 0.0309(8) Uani 1 1 d . U . . .
H1 H 0.244885 -0.236394 0.263508 0.037 Uiso 1 1 calc R U . . .
N1 N 0.5396(2) -0.11331(13) 0.61102(14) 0.0169(5) Uani 1 1 d . U . . .
O1 O 0.7489(2) -0.02456(11) 0.51056(12) 0.0199(4) Uani 1 1 d . U . . .
C1 C 0.3962(3) -0.12056(16) 0.43858(16) 0.0160(6) Uani 1 1 d . U . . .
Mo1 Mo 0.55164(2) -0.00010(2) 0.55675(2) 0.01325(8) Uani 1 1 d . . . . .
B2 B 0.4260(4) -0.1607(2) 0.3475(2) 0.0238(7) Uani 1 1 d . U . . .
H2 H 0.478346 -0.131280 0.299539 0.029 Uiso 1 1 calc R U . . .
N2 N 0.4263(3) -0.22418(15) 0.64898(15) 0.0243(6) Uani 1 1 d D U . . .
H2A H 0.390(3) -0.2717(13) 0.6272(19) 0.029 Uiso 1 1 d D U . . .
O2 O 0.6397(2) -0.02184(10) 0.38839(12) 0.0192(4) Uani 1 1 d . U . . .
C2 C 0.4035(3) -0.18777(15) 0.50882(17) 0.0166(6) Uani 1 1 d . U . . .
C3 C 0.4606(3) -0.17111(15) 0.59473(17) 0.0171(6) Uani 1 1 d . U . . .
B3 B 0.4529(4) -0.2577(2) 0.3654(2) 0.0302(8) Uani 1 1 d . U . . .
H3 H 0.522430 -0.291934 0.329509 0.036 Uiso 1 1 calc R U . . .
B8 B 0.4411(4) -0.2733(2) 0.4695(2) 0.0243(7) Uani 1 1 d . U . . .
H8 H 0.503436 -0.316983 0.502232 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2365(5) -0.1526(3) 0.7099(3) 0.0599(13) Uani 1 1 d . U . . .
H8A H 0.269008 -0.108417 0.683993 0.090 Uiso 1 1 calc R U . . .
H8AB H 0.198575 -0.139213 0.760029 0.090 Uiso 1 1 calc R U . . .
H8AC H 0.163578 -0.176342 0.675836 0.090 Uiso 1 1 calc R U . . .
B7 B 0.5231(4) -0.18976(19) 0.4358(2) 0.0221(7) Uani 1 1 d . U . . .
H7 H 0.637805 -0.178888 0.446499 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3593(4) -0.2059(2) 0.7254(2) 0.0344(8) Uani 1 1 d . U . . .
H7A H 0.430831 -0.181860 0.762197 0.041 Uiso 1 1 calc R U . . .
B6 B 0.2526(4) -0.13745(19) 0.3726(2) 0.0230(7) Uani 1 1 d . U . . .
H6 H 0.191410 -0.092601 0.341092 0.028 Uiso 1 1 calc R U . . .
C6 C 0.7829(3) -0.1071(2) 0.6734(2) 0.0400(9) Uani 1 1 d . U . . .
H6A H 0.805723 -0.143249 0.633597 0.060 Uiso 1 1 calc R U . . .
H6AB H 0.840356 -0.116140 0.722169 0.060 Uiso 1 1 calc R U . . .
H6AC H 0.801614 -0.057671 0.654096 0.060 Uiso 1 1 calc R U . . .
B5 B 0.1682(4) -0.2196(2) 0.4060(2) 0.0269(8) Uani 1 1 d . U . . .
H5 H 0.052700 -0.228543 0.396440 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5808(5) -0.0520(2) 0.7457(2) 0.0421(10) Uani 1 1 d . U . . .
H5A H 0.604463 -0.004089 0.724153 0.063 Uiso 1 1 calc R U . . .
H5AB H 0.629124 -0.058166 0.797814 0.063 Uiso 1 1 calc R U . . .
H5AC H 0.479805 -0.054902 0.750374 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6271(3) -0.11379(18) 0.68967(18) 0.0265(7) Uani 1 1 d . U . . .
H4 H 0.612852 -0.162077 0.715867 0.032 Uiso 1 1 calc R U . . .
B4 B 0.2932(4) -0.2945(2) 0.4012(2) 0.0286(8) Uani 1 1 d . U . . .
H4A H 0.258981 -0.352390 0.388354 0.034 Uiso 1 1 calc R U . . .
B9 B 0.2651(4) -0.25074(19) 0.4935(2) 0.0220(7) Uani 1 1 d . U . . .
H9 H 0.212748 -0.280268 0.541433 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3142(4) -0.2789(2) 0.7626(2) 0.0395(9) Uani 1 1 d . U . . .
H9A H 0.241358 -0.302108 0.728043 0.059 Uiso 1 1 calc R U . . .
H9AB H 0.277847 -0.269081 0.814061 0.059 Uiso 1 1 calc R U . . .
H9AC H 0.394826 -0.311770 0.769269 0.059 Uiso 1 1 calc R U . . .
B10 B 0.2410(3) -0.15306(19) 0.4770(2) 0.0198(7) Uani 1 1 d . U . . .
H10 H 0.174612 -0.118661 0.514474 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7517(3) -0.02946(17) 0.43483(19) 0.0223(6) Uani 1 1 d . U . . .
C11 C 0.8897(4) -0.0462(2) 0.3995(2) 0.0374(9) Uani 1 1 d . U . . .
H11A H 0.879500 -0.039098 0.342299 0.056 Uiso 1 1 calc R U . . .
H11B H 0.916429 -0.097046 0.411148 0.056 Uiso 1 1 calc R U . . .
H11C H 0.961924 -0.013077 0.422224 0.056 Uiso 1 1 calc R U . . .
O1A O 0.0589(12) 0.4262(6) 0.4328(5) 0.063(3) Uani 0.562(9) 1 d D U P A 1
C1A C 0.0536(7) 0.3998(4) 0.5130(3) 0.0340(18) Uani 0.562(9) 1 d D U P A 1
H1AA H -0.038758 0.378278 0.521815 0.041 Uiso 0.562(9) 1 calc R U P A 1
H1AB H 0.073677 0.439652 0.551523 0.041 Uiso 0.562(9) 1 calc R U P A 1
C2A C 0.1665(17) 0.3421(7) 0.5186(7) 0.039(3) Uani 0.562(9) 1 d D U P A 1
H2AA H 0.155163 0.308765 0.563643 0.047 Uiso 0.562(9) 1 calc R U P A 1
H2AB H 0.260375 0.364684 0.523999 0.047 Uiso 0.562(9) 1 calc R U P A 1
C3A C 0.143(2) 0.3018(7) 0.4402(8) 0.041(3) Uani 0.562(9) 1 d D U P A 1
H3AA H 0.079253 0.259641 0.445136 0.049 Uiso 0.562(9) 1 calc R U P A 1
H3AB H 0.232442 0.283901 0.421578 0.049 Uiso 0.562(9) 1 calc R U P A 1
C4A C 0.076(2) 0.3608(7) 0.3832(7) 0.042(3) Uani 0.562(9) 1 d D U P A 1
H4AA H 0.138447 0.371661 0.340431 0.051 Uiso 0.562(9) 1 calc R U P A 1
H4AB H -0.014831 0.343797 0.359546 0.051 Uiso 0.562(9) 1 calc R U P A 1
O1A' O 0.066(2) 0.4142(10) 0.4237(10) 0.108(5) Uani 0.438(9) 1 d D U P A 2
C1A' C 0.1674(9) 0.4215(4) 0.4949(5) 0.039(2) Uani 0.438(9) 1 d D U P A 2
H1AC H 0.264404 0.428196 0.479843 0.047 Uiso 0.438(9) 1 calc R U P A 2
H1AD H 0.141791 0.462298 0.529508 0.047 Uiso 0.438(9) 1 calc R U P A 2
C2A' C 0.147(2) 0.3479(7) 0.5326(9) 0.041(4) Uani 0.438(9) 1 d D U P A 2
H2AC H 0.058422 0.346587 0.559436 0.049 Uiso 0.438(9) 1 calc R U P A 2
H2AD H 0.225178 0.336359 0.571336 0.049 Uiso 0.438(9) 1 calc R U P A 2
C3A' C 0.142(3) 0.2946(8) 0.4639(10) 0.038(4) Uani 0.438(9) 1 d D U P A 2
H3AC H 0.079341 0.253005 0.473174 0.045 Uiso 0.438(9) 1 calc R U P A 2
H3AD H 0.236773 0.275241 0.455909 0.045 Uiso 0.438(9) 1 calc R U P A 2
C4A' C 0.088(3) 0.3395(11) 0.3933(10) 0.064(5) Uani 0.438(9) 1 d D U P A 2
H4AC H 0.156365 0.340165 0.352268 0.076 Uiso 0.438(9) 1 calc R U P A 2
H4AD H -0.001080 0.318858 0.370234 0.076 Uiso 0.438(9) 1 calc R U P A 2
O1B O 0.5833(12) 0.3916(7) 0.3835(8) 0.038(3) Uani 0.484(8) 1 d D U P B 1
C1B C 0.6977(12) 0.4423(6) 0.4001(9) 0.039(3) Uani 0.484(8) 1 d D U P B 1
H1BA H 0.788766 0.417758 0.395533 0.047 Uiso 0.484(8) 1 calc R U P B 1
H1BB H 0.694798 0.463159 0.453745 0.047 Uiso 0.484(8) 1 calc R U P B 1
C2B C 0.6746(11) 0.5014(5) 0.3381(6) 0.071(3) Uani 0.484(8) 1 d D U P B 1
H2BA H 0.709546 0.485972 0.287208 0.086 Uiso 0.484(8) 1 calc R U P B 1
H2BB H 0.720584 0.547939 0.355094 0.086 Uiso 0.484(8) 1 calc R U P B 1
C3B C 0.5131(11) 0.5092(5) 0.3323(8) 0.073(3) Uani 0.484(8) 1 d D U P B 1
H3BA H 0.482225 0.545266 0.371119 0.087 Uiso 0.484(8) 1 calc R U P B 1
H3BB H 0.478332 0.524676 0.278829 0.087 Uiso 0.484(8) 1 calc R U P B 1
C4B C 0.4630(13) 0.4330(6) 0.3507(9) 0.048(3) Uani 0.484(8) 1 d D U P B 1
H4BA H 0.390153 0.435401 0.389224 0.057 Uiso 0.484(8) 1 calc R U P B 1
H4BB H 0.422901 0.409067 0.302197 0.057 Uiso 0.484(8) 1 calc R U P B 1
O1B' O 0.6068(11) 0.3928(6) 0.3610(7) 0.037(3) Uani 0.516(8) 1 d D U P B 2
C1B' C 0.6619(13) 0.4545(7) 0.4070(11) 0.061(4) Uani 0.516(8) 1 d D U P B 2
H1BC H 0.749899 0.471930 0.386176 0.073 Uiso 0.516(8) 1 calc R U P B 2
H1BD H 0.681490 0.439681 0.462665 0.073 Uiso 0.516(8) 1 calc R U P B 2
C2B' C 0.5518(10) 0.5154(5) 0.4013(9) 0.079(3) Uani 0.516(8) 1 d D U P B 2
H2BC H 0.547536 0.541574 0.452079 0.094 Uiso 0.516(8) 1 calc R U P B 2
H2BD H 0.571277 0.551179 0.359649 0.094 Uiso 0.516(8) 1 calc R U P B 2
C3B' C 0.4185(10) 0.4741(6) 0.3808(7) 0.068(3) Uani 0.516(8) 1 d D U P B 2
H3BC H 0.352529 0.504586 0.347744 0.082 Uiso 0.516(8) 1 calc R U P B 2
H3BD H 0.373316 0.459543 0.429049 0.082 Uiso 0.516(8) 1 calc R U P B 2
C4B' C 0.4618(12) 0.4070(5) 0.3357(7) 0.041(3) Uani 0.516(8) 1 d D U P B 2
H4BC H 0.402811 0.364477 0.347736 0.050 Uiso 0.516(8) 1 calc R U P B 2
H4BD H 0.452045 0.416368 0.278314 0.050 Uiso 0.516(8) 1 calc R U P B 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
B1 B2 1.767(5) . ?
B1 B6 1.772(5) . ?
B1 B4 1.776(5) . ?
B1 B3 1.778(6) . ?
B1 B5 1.788(6) . ?
B1 H1 1.1000 . ?
N1 C3 1.291(4) . ?
N1 C4 1.502(3) . ?
N1 Mo1 2.222(2) . ?
O1 C10 1.267(4) . ?
O1 Mo1 2.1012(19) . ?
C1 C2 1.675(4) . ?
C1 B6 1.712(4) . ?
C1 B2 1.718(4) . ?
C1 B7 1.721(4) . ?
C1 B10 1.732(4) . ?
C1 Mo1 2.211(3) 3_656 ?
Mo1 Mo1 2.0698(4) 3_656 ?
Mo1 O2 2.1087(19) 3_656 ?
B2 B7 1.758(5) . ?
B2 B6 1.760(5) . ?
B2 B3 1.774(5) . ?
B2 H2 1.1000 . ?
N2 C3 1.363(4) . ?
N2 C7 1.493(4) . ?
N2 H2A 0.976(18) . ?
O2 C10 1.273(4) . ?
C2 C3 1.526(4) . ?
C2 B10 1.702(4) . ?
C2 B8 1.708(4) . ?
C2 B7 1.711(4) . ?
C2 B9 1.727(4) . ?
B3 B8 1.768(5) . ?
B3 B4 1.778(5) . ?
B3 B7 1.785(5) . ?
B3 H3 1.1000 . ?
B8 B9 1.775(5) . ?
B8 B4 1.780(5) . ?
B8 B7 1.787(5) . ?
B8 H8 1.1000 . ?
C8 C7 1.505(5) . ?
C8 H8A 0.9600 . ?
C8 H8AB 0.9600 . ?
C8 H8AC 0.9600 . ?
B7 H7 1.1000 . ?
C7 C9 1.518(4) . ?
C7 H7A 0.9800 . ?
B6 B10 1.772(5) . ?
B6 B5 1.776(5) . ?
B6 H6 1.1000 . ?
C6 C4 1.514(5) . ?
C6 H6A 0.9600 . ?
C6 H6AB 0.9600 . ?
C6 H6AC 0.9600 . ?
B5 B9 1.758(5) . ?
B5 B10 1.782(5) . ?
B5 B4 1.786(5) . ?
B5 H5 1.1000 . ?
C5 C4 1.528(5) . ?
C5 H5A 0.9600 . ?
C5 H5AB 0.9600 . ?
C5 H5AC 0.9600 . ?
C4 H4 0.9800 . ?
B4 B9 1.761(5) . ?
B4 H4A 1.1000 . ?
B9 B10 1.779(5) . ?
B9 H9 1.1000 . ?
C9 H9A 0.9600 . ?
C9 H9AB 0.9600 . ?
C9 H9AC 0.9600 . ?
B10 H10 1.1000 . ?
C10 C11 1.490(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O1A C1A 1.421(9) . ?
O1A C4A 1.447(10) . ?
C1A C2A 1.478(11) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A C3A 1.495(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.526(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
O1A' C4A' 1.446(12) . ?
O1A' C1A' 1.478(13) . ?
C1A' C2A' 1.475(12) . ?
C1A' H1AC 0.9700 . ?
C1A' H1AD 0.9700 . ?
C2A' C3A' 1.487(12) . ?
C2A' H2AC 0.9700 . ?
C2A' H2AD 0.9700 . ?
C3A' C4A' 1.489(12) . ?
C3A' H3AC 0.9700 . ?
C3A' H3AD 0.9700 . ?
C4A' H4AC 0.9700 . ?
C4A' H4AD 0.9700 . ?
O1B C1B 1.421(11) . ?
O1B C4B 1.431(11) . ?
C1B C2B 1.484(12) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B C3B 1.523(12) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.479(12) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
O1B' C1B' 1.421(11) . ?
O1B' C4B' 1.424(10) . ?
C1B' C2B' 1.502(11) . ?
C1B' H1BC 0.9700 . ?
C1B' H1BD 0.9700 . ?
C2B' C3B' 1.476(11) . ?
C2B' H2BC 0.9700 . ?
C2B' H2BD 0.9700 . ?
C3B' C4B' 1.484(10) . ?
C3B' H3BC 0.9700 . ?
C3B' H3BD 0.9700 . ?
C4B' H4BC 0.9700 . ?
C4B' H4BD 0.9700 . ?

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
B2 B1 B6 59.7(2) . . ?
B2 B1 B4 108.0(3) . . ?
B6 B1 B4 107.8(3) . . ?
B2 B1 B3 60.1(2) . . ?
B6 B1 B3 107.7(2) . . ?
B4 B1 B3 60.1(2) . . ?
B2 B1 B5 107.8(2) . . ?
B6 B1 B5 59.8(2) . . ?
B4 B1 B5 60.1(2) . . ?
B3 B1 B5 108.1(3) . . ?
B2 B1 H1 121.8 . . ?
B6 B1 H1 122.1 . . ?
B4 B1 H1 121.6 . . ?
B3 B1 H1 121.7 . . ?
B5 B1 H1 121.7 . . ?
C3 N1 C4 117.0(2) . . ?
C3 N1 Mo1 133.35(19) . . ?
C4 N1 Mo1 108.73(17) . . ?
C10 O1 Mo1 117.11(18) . . ?
C2 C1 B6 108.5(2) . . ?
C2 C1 B2 108.4(2) . . ?
B6 C1 B2 61.75(19) . . ?
C2 C1 B7 60.47(18) . . ?
B6 C1 B7 112.1(2) . . ?
B2 C1 B7 61.49(19) . . ?
C2 C1 B10 59.92(17) . . ?
B6 C1 B10 61.92(18) . . ?
B2 C1 B10 112.1(2) . . ?
B7 C1 B10 111.8(2) . . ?
C2 C1 Mo1 132.48(17) . 3_656 ?
B6 C1 Mo1 111.01(18) . 3_656 ?
B2 C1 Mo1 112.91(18) . 3_656 ?
B7 C1 Mo1 123.25(19) . 3_656 ?
B10 C1 Mo1 120.30(18) . 3_656 ?
Mo1 Mo1 O1 92.22(6) 3_656 . ?
Mo1 Mo1 O2 91.88(6) 3_656 3_656 ?
O1 Mo1 O2 175.71(8) . 3_656 ?
Mo1 Mo1 C1 96.92(7) 3_656 3_656 ?
O1 Mo1 C1 90.93(9) . 3_656 ?
O2 Mo1 C1 89.86(9) 3_656 3_656 ?
Mo1 Mo1 N1 109.90(6) 3_656 . ?
O1 Mo1 N1 91.68(8) . . ?
O2 Mo1 N1 85.71(8) 3_656 . ?
C1 Mo1 N1 152.92(9) 3_656 . ?
C1 B2 B7 59.34(18) . . ?
C1 B2 B6 58.95(18) . . ?
B7 B2 B6 108.0(2) . . ?
C1 B2 B1 106.7(2) . . ?
B7 B2 B1 109.0(3) . . ?
B6 B2 B1 60.3(2) . . ?
C1 B2 B3 106.8(2) . . ?
B7 B2 B3 60.7(2) . . ?
B6 B2 B3 108.4(3) . . ?
B1 B2 B3 60.3(2) . . ?
C1 B2 H2 123.3 . . ?
B7 B2 H2 121.1 . . ?
B6 B2 H2 121.7 . . ?
B1 B2 H2 121.5 . . ?
B3 B2 H2 121.6 . . ?
C3 N2 C7 123.0(3) . . ?
C3 N2 H2A 117(2) . . ?
C7 N2 H2A 111(2) . . ?
C10 O2 Mo1 116.89(18) . 3_656 ?
C3 C2 C1 120.8(2) . . ?
C3 C2 B10 118.4(2) . . ?
C1 C2 B10 61.69(17) . . ?
C3 C2 B8 117.7(2) . . ?
C1 C2 B8 111.9(2) . . ?
B10 C2 B8 114.2(2) . . ?
C3 C2 B7 117.7(2) . . ?
C1 C2 B7 61.10(17) . . ?
B10 C2 B7 113.9(2) . . ?
B8 C2 B7 63.01(19) . . ?
C3 C2 B9 118.8(2) . . ?
C1 C2 B9 111.6(2) . . ?
B10 C2 B9 62.49(18) . . ?
B8 C2 B9 62.22(19) . . ?
B7 C2 B9 113.9(2) . . ?
N1 C3 N2 125.1(3) . . ?
N1 C3 C2 121.1(2) . . ?
N2 C3 C2 113.8(2) . . ?
B8 B3 B2 107.5(2) . . ?
B8 B3 B1 107.9(3) . . ?
B2 B3 B1 59.7(2) . . ?
B8 B3 B4 60.3(2) . . ?
B2 B3 B4 107.6(3) . . ?
B1 B3 B4 59.9(2) . . ?
B8 B3 B7 60.4(2) . . ?
B2 B3 B7 59.22(19) . . ?
B1 B3 B7 107.3(3) . . ?
B4 B3 B7 108.4(3) . . ?
B8 B3 H3 121.6 . . ?
B2 B3 H3 122.4 . . ?
B1 B3 H3 122.0 . . ?
B4 B3 H3 121.5 . . ?
B7 B3 H3 121.9 . . ?
C2 B8 B3 105.3(2) . . ?
C2 B8 B9 59.42(18) . . ?
B3 B8 B9 107.7(3) . . ?
C2 B8 B4 105.3(2) . . ?
B3 B8 B4 60.1(2) . . ?
B9 B8 B4 59.4(2) . . ?
C2 B8 B7 58.56(18) . . ?
B3 B8 B7 60.3(2) . . ?
B9 B8 B7 108.0(2) . . ?
B4 B8 B7 108.2(3) . . ?
C2 B8 H8 124.2 . . ?
B3 B8 H8 122.2 . . ?
B9 B8 H8 121.6 . . ?
B4 B8 H8 122.3 . . ?
B7 B8 H8 121.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
C7 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C2 B7 C1 58.43(16) . . ?
C2 B7 B2 105.0(2) . . ?
C1 B7 B2 59.17(18) . . ?
C2 B7 B3 104.5(2) . . ?
C1 B7 B3 106.2(3) . . ?
B2 B7 B3 60.1(2) . . ?
C2 B7 B8 58.42(18) . . ?
C1 B7 B8 106.1(2) . . ?
B2 B7 B8 107.4(3) . . ?
B3 B7 B8 59.4(2) . . ?
C2 B7 H7 124.4 . . ?
C1 B7 H7 122.9 . . ?
B2 B7 H7 122.3 . . ?
B3 B7 H7 122.9 . . ?
B8 B7 H7 122.4 . . ?
N2 C7 C8 110.7(3) . . ?
N2 C7 C9 107.8(3) . . ?
C8 C7 C9 112.4(3) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C9 C7 H7A 108.6 . . ?
C1 B6 B2 59.29(18) . . ?
C1 B6 B10 59.58(17) . . ?
B2 B6 B10 108.3(2) . . ?
C1 B6 B1 106.7(2) . . ?
B2 B6 B1 60.0(2) . . ?
B10 B6 B1 108.6(2) . . ?
C1 B6 B5 107.1(2) . . ?
B2 B6 B5 108.6(3) . . ?
B10 B6 B5 60.31(19) . . ?
B1 B6 B5 60.5(2) . . ?
C1 B6 H6 123.0 . . ?
B2 B6 H6 121.5 . . ?
B10 B6 H6 121.3 . . ?
B1 B6 H6 121.7 . . ?
B5 B6 H6 121.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C4 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
B9 B5 B6 107.7(2) . . ?
B9 B5 B10 60.33(19) . . ?
B6 B5 B10 59.73(19) . . ?
B9 B5 B4 59.6(2) . . ?
B6 B5 B4 107.2(3) . . ?
B10 B5 B4 107.7(2) . . ?
B9 B5 B1 107.3(3) . . ?
B6 B5 B1 59.6(2) . . ?
B10 B5 B1 107.4(2) . . ?
B4 B5 B1 59.6(2) . . ?
B9 B5 H5 121.9 . . ?
B6 B5 H5 122.1 . . ?
B10 B5 H5 121.7 . . ?
B4 B5 H5 122.2 . . ?
B1 B5 H5 122.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
C4 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
N1 C4 C6 109.0(3) . . ?
N1 C4 C5 111.6(3) . . ?
C6 C4 C5 111.7(3) . . ?
N1 C4 H4 108.1 . . ?
C6 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
B9 B4 B1 107.7(3) . . ?
B9 B4 B3 107.9(2) . . ?
B1 B4 B3 60.0(2) . . ?
B9 B4 B8 60.2(2) . . ?
B1 B4 B8 107.4(3) . . ?
B3 B4 B8 59.6(2) . . ?
B9 B4 B5 59.4(2) . . ?
B1 B4 B5 60.3(2) . . ?
B3 B4 B5 108.1(3) . . ?
B8 B4 B5 107.5(2) . . ?
B9 B4 H4A 121.9 . . ?
B1 B4 H4A 121.8 . . ?
B3 B4 H4A 121.7 . . ?
B8 B4 H4A 122.1 . . ?
B5 B4 H4A 121.8 . . ?
C2 B9 B5 105.2(2) . . ?
C2 B9 B4 105.3(2) . . ?
B5 B9 B4 61.0(2) . . ?
C2 B9 B8 58.36(18) . . ?
B5 B9 B8 109.0(3) . . ?
B4 B9 B8 60.5(2) . . ?
C2 B9 B10 58.06(17) . . ?
B5 B9 B10 60.50(19) . . ?
B4 B9 B10 109.0(2) . . ?
B8 B9 B10 107.4(2) . . ?
C2 B9 H9 125.0 . . ?
B5 B9 H9 121.5 . . ?
B4 B9 H9 121.4 . . ?
B8 B9 H9 121.5 . . ?
B10 B9 H9 121.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
C7 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C2 B10 C1 58.39(17) . . ?
C2 B10 B6 104.6(2) . . ?
C1 B10 B6 58.50(18) . . ?
C2 B10 B9 59.45(18) . . ?
C1 B10 B9 106.5(2) . . ?
B6 B10 B9 106.9(2) . . ?
C2 B10 B5 105.2(2) . . ?
C1 B10 B5 106.0(2) . . ?
B6 B10 B5 59.96(19) . . ?
B9 B10 B5 59.17(19) . . ?
C2 B10 H10 123.9 . . ?
C1 B10 H10 123.1 . . ?
B6 B10 H10 122.9 . . ?
B9 B10 H10 122.1 . . ?
B5 B10 H10 122.8 . . ?
O1 C10 O2 121.9(3) . . ?
O1 C10 C11 118.9(3) . . ?
O2 C10 C11 119.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1A O1A C4A 106.3(8) . . ?
O1A C1A C2A 102.8(7) . . ?
O1A C1A H1AA 111.2 . . ?
C2A C1A H1AA 111.2 . . ?
O1A C1A H1AB 111.2 . . ?
C2A C1A H1AB 111.2 . . ?
H1AA C1A H1AB 109.1 . . ?
C1A C2A C3A 102.5(9) . . ?
C1A C2A H2AA 111.3 . . ?
C3A C2A H2AA 111.3 . . ?
C1A C2A H2AB 111.3 . . ?
C3A C2A H2AB 111.3 . . ?
H2AA C2A H2AB 109.2 . . ?
C2A C3A C4A 104.0(8) . . ?
C2A C3A H3AA 110.9 . . ?
C4A C3A H3AA 110.9 . . ?
C2A C3A H3AB 110.9 . . ?
C4A C3A H3AB 110.9 . . ?
H3AA C3A H3AB 109.0 . . ?
O1A C4A C3A 105.0(7) . . ?
O1A C4A H4AA 110.7 . . ?
C3A C4A H4AA 110.7 . . ?
O1A C4A H4AB 110.7 . . ?
C3A C4A H4AB 110.7 . . ?
H4AA C4A H4AB 108.8 . . ?
C4A' O1A' C1A' 105.4(11) . . ?
C2A' C1A' O1A' 99.6(10) . . ?
C2A' C1A' H1AC 111.8 . . ?
O1A' C1A' H1AC 111.8 . . ?
C2A' C1A' H1AD 111.8 . . ?
O1A' C1A' H1AD 111.8 . . ?
H1AC C1A' H1AD 109.6 . . ?
C1A' C2A' C3A' 103.9(11) . . ?
C1A' C2A' H2AC 111.0 . . ?
C3A' C2A' H2AC 111.0 . . ?
C1A' C2A' H2AD 111.0 . . ?
C3A' C2A' H2AD 111.0 . . ?
H2AC C2A' H2AD 109.0 . . ?
C2A' C3A' C4A' 104.8(10) . . ?
C2A' C3A' H3AC 110.8 . . ?
C4A' C3A' H3AC 110.8 . . ?
C2A' C3A' H3AD 110.8 . . ?
C4A' C3A' H3AD 110.8 . . ?
H3AC C3A' H3AD 108.9 . . ?
O1A' C4A' C3A' 105.6(10) . . ?
O1A' C4A' H4AC 110.6 . . ?
C3A' C4A' H4AC 110.6 . . ?
O1A' C4A' H4AD 110.6 . . ?
C3A' C4A' H4AD 110.6 . . ?
H4AC C4A' H4AD 108.8 . . ?
C1B O1B C4B 108.3(10) . . ?
O1B C1B C2B 104.1(9) . . ?
O1B C1B H1BA 110.9 . . ?
C2B C1B H1BA 110.9 . . ?
O1B C1B H1BB 110.9 . . ?
C2B C1B H1BB 110.9 . . ?
H1BA C1B H1BB 109.0 . . ?
C1B C2B C3B 102.1(8) . . ?
C1B C2B H2BA 111.4 . . ?
C3B C2B H2BA 111.4 . . ?
C1B C2B H2BB 111.4 . . ?
C3B C2B H2BB 111.4 . . ?
H2BA C2B H2BB 109.2 . . ?
C4B C3B C2B 103.5(7) . . ?
C4B C3B H3BA 111.1 . . ?
C2B C3B H3BA 111.1 . . ?
C4B C3B H3BB 111.1 . . ?
C2B C3B H3BB 111.1 . . ?
H3BA C3B H3BB 109.0 . . ?
O1B C4B C3B 107.5(9) . . ?
O1B C4B H4BA 110.2 . . ?
C3B C4B H4BA 110.2 . . ?
O1B C4B H4BB 110.2 . . ?
C3B C4B H4BB 110.2 . . ?
H4BA C4B H4BB 108.5 . . ?
C1B' O1B' C4B' 109.3(9) . . ?
O1B' C1B' C2B' 107.5(8) . . ?
O1B' C1B' H1BC 110.2 . . ?
C2B' C1B' H1BC 110.2 . . ?
O1B' C1B' H1BD 110.2 . . ?
C2B' C1B' H1BD 110.2 . . ?
H1BC C1B' H1BD 108.5 . . ?
C3B' C2B' C1B' 103.0(7) . . ?
C3B' C2B' H2BC 111.2 . . ?
C1B' C2B' H2BC 111.2 . . ?
C3B' C2B' H2BD 111.2 . . ?
C1B' C2B' H2BD 111.2 . . ?
H2BC C2B' H2BD 109.1 . . ?
C2B' C3B' C4B' 105.3(8) . . ?
C2B' C3B' H3BC 110.7 . . ?
C4B' C3B' H3BC 110.7 . . ?
C2B' C3B' H3BD 110.7 . . ?
C4B' C3B' H3BD 110.7 . . ?
H3BC C3B' H3BD 108.8 . . ?
O1B' C4B' C3B' 106.5(8) . . ?
O1B' C4B' H4BC 110.4 . . ?
C3B' C4B' H4BC 110.4 . . ?
O1B' C4B' H4BD 110.4 . . ?
C3B' C4B' H4BD 110.4 . . ?
H4BC C4B' H4BD 108.6 . . ?

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
C2 C1 B2 B7 -39.4(2) . . . . ?
B6 C1 B2 B7 -141.0(2) . . . . ?
B10 C1 B2 B7 -103.7(2) . . . . ?
Mo1 C1 B2 B7 116.6(2) 3_656 . . . ?
C2 C1 B2 B6 101.6(2) . . . . ?
B7 C1 B2 B6 141.0(2) . . . . ?
B10 C1 B2 B6 37.3(2) . . . . ?
Mo1 C1 B2 B6 -102.4(2) 3_656 . . . ?
C2 C1 B2 B1 63.1(3) . . . . ?
B6 C1 B2 B1 -38.4(2) . . . . ?
B7 C1 B2 B1 102.6(3) . . . . ?
B10 C1 B2 B1 -1.1(3) . . . . ?
Mo1 C1 B2 B1 -140.8(2) 3_656 . . . ?
C2 C1 B2 B3 -0.1(3) . . . . ?
B6 C1 B2 B3 -101.7(3) . . . . ?
B7 C1 B2 B3 39.3(2) . . . . ?
B10 C1 B2 B3 -64.3(3) . . . . ?
Mo1 C1 B2 B3 155.9(2) 3_656 . . . ?
B6 B1 B2 C1 37.8(2) . . . . ?
B4 B1 B2 C1 -62.7(3) . . . . ?
B3 B1 B2 C1 -100.2(3) . . . . ?
B5 B1 B2 C1 0.8(3) . . . . ?
B6 B1 B2 B7 100.4(3) . . . . ?
B4 B1 B2 B7 -0.1(3) . . . . ?
B3 B1 B2 B7 -37.6(2) . . . . ?
B5 B1 B2 B7 63.5(3) . . . . ?
B4 B1 B2 B6 -100.5(3) . . . . ?
B3 B1 B2 B6 -138.0(3) . . . . ?
B5 B1 B2 B6 -37.0(2) . . . . ?
B6 B1 B2 B3 138.0(3) . . . . ?
B4 B1 B2 B3 37.5(3) . . . . ?
B5 B1 B2 B3 101.0(3) . . . . ?
B6 C1 C2 C3 -147.8(2) . . . . ?
B2 C1 C2 C3 146.7(2) . . . . ?
B7 C1 C2 C3 106.8(3) . . . . ?
B10 C1 C2 C3 -107.9(3) . . . . ?
Mo1 C1 C2 C3 -2.9(4) 3_656 . . . ?
B6 C1 C2 B10 -39.9(2) . . . . ?
B2 C1 C2 B10 -105.4(2) . . . . ?
B7 C1 C2 B10 -145.3(2) . . . . ?
Mo1 C1 C2 B10 105.1(3) 3_656 . . . ?
B6 C1 C2 B8 66.7(3) . . . . ?
B2 C1 C2 B8 1.2(3) . . . . ?
B7 C1 C2 B8 -38.7(2) . . . . ?
B10 C1 C2 B8 106.6(2) . . . . ?
Mo1 C1 C2 B8 -148.3(2) 3_656 . . . ?
B6 C1 C2 B7 105.4(2) . . . . ?
B2 C1 C2 B7 39.9(2) . . . . ?
B10 C1 C2 B7 145.3(2) . . . . ?
Mo1 C1 C2 B7 -109.6(3) 3_656 . . . ?
B6 C1 C2 B9 -0.9(3) . . . . ?
B2 C1 C2 B9 -66.4(3) . . . . ?
B7 C1 C2 B9 -106.3(3) . . . . ?
B10 C1 C2 B9 39.0(2) . . . . ?
Mo1 C1 C2 B9 144.1(2) 3_656 . . . ?
C4 N1 C3 N2 15.0(4) . . . . ?
Mo1 N1 C3 N2 -152.8(2) . . . . ?
C4 N1 C3 C2 -161.4(2) . . . . ?
Mo1 N1 C3 C2 30.8(4) . . . . ?
C7 N2 C3 N1 54.6(4) . . . . ?
C7 N2 C3 C2 -128.8(3) . . . . ?
C1 C2 C3 N1 -19.4(4) . . . . ?
B10 C2 C3 N1 -91.7(3) . . . . ?
B8 C2 C3 N1 124.1(3) . . . . ?
B7 C2 C3 N1 51.7(4) . . . . ?
B9 C2 C3 N1 -164.1(3) . . . . ?
C1 C2 C3 N2 163.8(2) . . . . ?
B10 C2 C3 N2 91.6(3) . . . . ?
B8 C2 C3 N2 -52.7(3) . . . . ?
B7 C2 C3 N2 -125.0(3) . . . . ?
B9 C2 C3 N2 19.1(4) . . . . ?
C1 B2 B3 B8 -1.0(3) . . . . ?
B7 B2 B3 B8 37.7(2) . . . . ?
B6 B2 B3 B8 -63.1(3) . . . . ?
B1 B2 B3 B8 -100.9(3) . . . . ?
C1 B2 B3 B1 99.9(3) . . . . ?
B7 B2 B3 B1 138.6(3) . . . . ?
B6 B2 B3 B1 37.8(2) . . . . ?
C1 B2 B3 B4 62.6(3) . . . . ?
B7 B2 B3 B4 101.3(3) . . . . ?
B6 B2 B3 B4 0.4(3) . . . . ?
B1 B2 B3 B4 -37.4(2) . . . . ?
C1 B2 B3 B7 -38.7(2) . . . . ?
B6 B2 B3 B7 -100.8(3) . . . . ?
B1 B2 B3 B7 -138.6(3) . . . . ?
B2 B1 B3 B8 100.2(3) . . . . ?
B6 B1 B3 B8 62.9(3) . . . . ?
B4 B1 B3 B8 -37.9(2) . . . . ?
B5 B1 B3 B8 -0.3(3) . . . . ?
B6 B1 B3 B2 -37.3(2) . . . . ?
B4 B1 B3 B2 -138.1(3) . . . . ?
B5 B1 B3 B2 -100.5(3) . . . . ?
B2 B1 B3 B4 138.1(3) . . . . ?
B6 B1 B3 B4 100.8(3) . . . . ?
B5 B1 B3 B4 37.6(2) . . . . ?
B2 B1 B3 B7 36.5(2) . . . . ?
B6 B1 B3 B7 -0.8(3) . . . . ?
B4 B1 B3 B7 -101.6(3) . . . . ?
B5 B1 B3 B7 -64.0(3) . . . . ?
C3 C2 B8 B3 -148.4(3) . . . . ?
C1 C2 B8 B3 -1.8(3) . . . . ?
B10 C2 B8 B3 65.9(3) . . . . ?
B7 C2 B8 B3 -39.7(2) . . . . ?
B9 C2 B8 B3 101.9(3) . . . . ?
C3 C2 B8 B9 109.8(3) . . . . ?
C1 C2 B8 B9 -103.6(2) . . . . ?
B10 C2 B8 B9 -35.9(2) . . . . ?
B7 C2 B8 B9 -141.5(2) . . . . ?
C3 C2 B8 B4 149.0(3) . . . . ?
C1 C2 B8 B4 -64.4(3) . . . . ?
B10 C2 B8 B4 3.3(3) . . . . ?
B7 C2 B8 B4 -102.3(3) . . . . ?
B9 C2 B8 B4 39.3(2) . . . . ?
C3 C2 B8 B7 -108.7(3) . . . . ?
C1 C2 B8 B7 37.9(2) . . . . ?
B10 C2 B8 B7 105.6(3) . . . . ?
B9 C2 B8 B7 141.5(2) . . . . ?
B2 B3 B8 C2 1.6(3) . . . . ?
B1 B3 B8 C2 -61.3(3) . . . . ?
B4 B3 B8 C2 -99.1(3) . . . . ?
B7 B3 B8 C2 38.8(2) . . . . ?
B2 B3 B8 B9 63.9(3) . . . . ?
B1 B3 B8 B9 0.9(3) . . . . ?
B4 B3 B8 B9 -36.9(2) . . . . ?
B7 B3 B8 B9 101.1(3) . . . . ?
B2 B3 B8 B4 100.7(3) . . . . ?
B1 B3 B8 B4 37.7(2) . . . . ?
B7 B3 B8 B4 137.9(3) . . . . ?
B2 B3 B8 B7 -37.2(2) . . . . ?
B1 B3 B8 B7 -100.2(3) . . . . ?
B4 B3 B8 B7 -137.9(3) . . . . ?
C3 C2 B7 C1 -111.8(3) . . . . ?
B10 C2 B7 C1 33.2(2) . . . . ?
B8 C2 B7 C1 139.4(2) . . . . ?
B9 C2 B7 C1 102.4(2) . . . . ?
C3 C2 B7 B2 -149.8(2) . . . . ?
C1 C2 B7 B2 -38.0(2) . . . . ?
B10 C2 B7 B2 -4.8(3) . . . . ?
B8 C2 B7 B2 101.4(3) . . . . ?
B9 C2 B7 B2 64.4(3) . . . . ?
C3 C2 B7 B3 147.9(3) . . . . ?
C1 C2 B7 B3 -100.3(3) . . . . ?
B10 C2 B7 B3 -67.1(3) . . . . ?
B8 C2 B7 B3 39.1(2) . . . . ?
B9 C2 B7 B3 2.0(3) . . . . ?
C3 C2 B7 B8 108.8(3) . . . . ?
C1 C2 B7 B8 -139.4(2) . . . . ?
B10 C2 B7 B8 -106.2(3) . . . . ?
B9 C2 B7 B8 -37.0(2) . . . . ?
B6 C1 B7 C2 -99.4(2) . . . . ?
B2 C1 B7 C2 -136.2(2) . . . . ?
B10 C1 B7 C2 -32.1(2) . . . . ?
Mo1 C1 B7 C2 123.8(2) 3_656 . . . ?
C2 C1 B7 B2 136.2(2) . . . . ?
B6 C1 B7 B2 36.7(2) . . . . ?
B10 C1 B7 B2 104.1(2) . . . . ?
Mo1 C1 B7 B2 -100.0(2) 3_656 . . . ?
C2 C1 B7 B3 97.3(2) . . . . ?
B6 C1 B7 B3 -2.1(3) . . . . ?
B2 C1 B7 B3 -38.9(2) . . . . ?
B10 C1 B7 B3 65.2(3) . . . . ?
Mo1 C1 B7 B3 -138.9(2) 3_656 . . . ?
C2 C1 B7 B8 35.2(2) . . . . ?
B6 C1 B7 B8 -64.2(3) . . . . ?
B2 C1 B7 B8 -100.9(3) . . . . ?
B10 C1 B7 B8 3.2(3) . . . . ?
Mo1 C1 B7 B8 159.07(19) 3_656 . . . ?
C1 B2 B7 C2 37.7(2) . . . . ?
B6 B2 B7 C2 3.1(3) . . . . ?
B1 B2 B7 C2 -60.9(3) . . . . ?
B3 B2 B7 C2 -98.3(3) . . . . ?
B6 B2 B7 C1 -34.6(2) . . . . ?
B1 B2 B7 C1 -98.5(3) . . . . ?
B3 B2 B7 C1 -135.9(3) . . . . ?
C1 B2 B7 B3 135.9(3) . . . . ?
B6 B2 B7 B3 101.4(3) . . . . ?
B1 B2 B7 B3 37.4(3) . . . . ?
C1 B2 B7 B8 98.7(2) . . . . ?
B6 B2 B7 B8 64.1(3) . . . . ?
B1 B2 B7 B8 0.2(3) . . . . ?
B3 B2 B7 B8 -37.2(2) . . . . ?
B8 B3 B7 C2 -38.6(2) . . . . ?
B2 B3 B7 C2 99.2(2) . . . . ?
B1 B3 B7 C2 62.5(3) . . . . ?
B4 B3 B7 C2 -0.8(3) . . . . ?
B8 B3 B7 C1 -99.4(2) . . . . ?
B2 B3 B7 C1 38.5(2) . . . . ?
B1 B3 B7 C1 1.7(3) . . . . ?
B4 B3 B7 C1 -61.6(3) . . . . ?
B8 B3 B7 B2 -137.8(3) . . . . ?
B1 B3 B7 B2 -36.7(2) . . . . ?
B4 B3 B7 B2 -100.0(3) . . . . ?
B2 B3 B7 B8 137.8(3) . . . . ?
B1 B3 B7 B8 101.1(3) . . . . ?
B4 B3 B7 B8 37.8(2) . . . . ?
B3 B8 B7 C2 134.8(3) . . . . ?
B9 B8 B7 C2 34.3(2) . . . . ?
B4 B8 B7 C2 97.1(3) . . . . ?
C2 B8 B7 C1 -35.2(2) . . . . ?
B3 B8 B7 C1 99.6(3) . . . . ?
B9 B8 B7 C1 -1.0(3) . . . . ?
B4 B8 B7 C1 61.9(3) . . . . ?
C2 B8 B7 B2 -97.3(2) . . . . ?
B3 B8 B7 B2 37.5(2) . . . . ?
B9 B8 B7 B2 -63.0(3) . . . . ?
B4 B8 B7 B2 -0.2(3) . . . . ?
C2 B8 B7 B3 -134.8(3) . . . . ?
B9 B8 B7 B3 -100.5(3) . . . . ?
B4 B8 B7 B3 -37.7(3) . . . . ?
C3 N2 C7 C8 47.1(4) . . . . ?
C3 N2 C7 C9 170.5(3) . . . . ?
C2 C1 B6 B2 -101.5(2) . . . . ?
B7 C1 B6 B2 -36.6(2) . . . . ?
B10 C1 B6 B2 -140.5(2) . . . . ?
Mo1 C1 B6 B2 105.5(2) 3_656 . . . ?
C2 C1 B6 B10 39.0(2) . . . . ?
B2 C1 B6 B10 140.5(2) . . . . ?
B7 C1 B6 B10 103.8(2) . . . . ?
Mo1 C1 B6 B10 -114.1(2) 3_656 . . . ?
C2 C1 B6 B1 -63.2(3) . . . . ?
B2 C1 B6 B1 38.3(2) . . . . ?
B7 C1 B6 B1 1.7(3) . . . . ?
B10 C1 B6 B1 -102.2(3) . . . . ?
Mo1 C1 B6 B1 143.8(2) 3_656 . . . ?
C2 C1 B6 B5 0.4(3) . . . . ?
B2 C1 B6 B5 101.9(3) . . . . ?
B7 C1 B6 B5 65.2(3) . . . . ?
B10 C1 B6 B5 -38.6(2) . . . . ?
Mo1 C1 B6 B5 -152.6(2) 3_656 . . . ?
B7 B2 B6 C1 34.7(2) . . . . ?
B1 B2 B6 C1 136.7(3) . . . . ?
B3 B2 B6 C1 99.0(3) . . . . ?
C1 B2 B6 B10 -35.3(2) . . . . ?
B7 B2 B6 B10 -0.6(3) . . . . ?
B1 B2 B6 B10 101.4(3) . . . . ?
B3 B2 B6 B10 63.7(3) . . . . ?
C1 B2 B6 B1 -136.7(3) . . . . ?
B7 B2 B6 B1 -102.0(3) . . . . ?
B3 B2 B6 B1 -37.7(2) . . . . ?
C1 B2 B6 B5 -99.3(2) . . . . ?
B7 B2 B6 B5 -64.6(3) . . . . ?
B1 B2 B6 B5 37.5(2) . . . . ?
B3 B2 B6 B5 -0.3(3) . . . . ?
B2 B1 B6 C1 -38.0(2) . . . . ?
B4 B1 B6 C1 62.9(3) . . . . ?
B3 B1 B6 C1 -0.5(3) . . . . ?
B5 B1 B6 C1 100.6(3) . . . . ?
B4 B1 B6 B2 100.9(3) . . . . ?
B3 B1 B6 B2 37.5(2) . . . . ?
B5 B1 B6 B2 138.5(3) . . . . ?
B2 B1 B6 B10 -100.8(3) . . . . ?
B4 B1 B6 B10 0.1(3) . . . . ?
B3 B1 B6 B10 -63.3(3) . . . . ?
B5 B1 B6 B10 37.7(2) . . . . ?
B2 B1 B6 B5 -138.5(3) . . . . ?
B4 B1 B6 B5 -37.7(2) . . . . ?
B3 B1 B6 B5 -101.1(3) . . . . ?
C1 B6 B5 B9 0.2(3) . . . . ?
B2 B6 B5 B9 62.8(3) . . . . ?
B10 B6 B5 B9 -38.1(2) . . . . ?
B1 B6 B5 B9 100.1(3) . . . . ?
C1 B6 B5 B10 38.2(2) . . . . ?
B2 B6 B5 B10 100.9(3) . . . . ?
B1 B6 B5 B10 138.1(3) . . . . ?
C1 B6 B5 B4 -62.6(3) . . . . ?
B2 B6 B5 B4 0.0(3) . . . . ?
B10 B6 B5 B4 -100.8(3) . . . . ?
B1 B6 B5 B4 37.3(2) . . . . ?
C1 B6 B5 B1 -99.9(3) . . . . ?
B2 B6 B5 B1 -37.3(2) . . . . ?
B10 B6 B5 B1 -138.1(3) . . . . ?
B2 B1 B5 B9 -63.8(3) . . . . ?
B6 B1 B5 B9 -100.7(3) . . . . ?
B4 B1 B5 B9 37.1(2) . . . . ?
B3 B1 B5 B9 -0.4(3) . . . . ?
B2 B1 B5 B6 36.9(2) . . . . ?
B4 B1 B5 B6 137.9(3) . . . . ?
B3 B1 B5 B6 100.3(3) . . . . ?
B2 B1 B5 B10 -0.3(3) . . . . ?
B6 B1 B5 B10 -37.2(2) . . . . ?
B4 B1 B5 B10 100.7(3) . . . . ?
B3 B1 B5 B10 63.1(3) . . . . ?
B2 B1 B5 B4 -101.0(3) . . . . ?
B6 B1 B5 B4 -137.9(3) . . . . ?
B3 B1 B5 B4 -37.5(2) . . . . ?
C3 N1 C4 C6 120.6(3) . . . . ?
Mo1 N1 C4 C6 -68.7(3) . . . . ?
C3 N1 C4 C5 -115.5(3) . . . . ?
Mo1 N1 C4 C5 55.2(3) . . . . ?
B2 B1 B4 B9 63.4(3) . . . . ?
B6 B1 B4 B9 0.4(3) . . . . ?
B3 B1 B4 B9 100.9(3) . . . . ?
B5 B1 B4 B9 -37.2(2) . . . . ?
B2 B1 B4 B3 -37.5(2) . . . . ?
B6 B1 B4 B3 -100.5(3) . . . . ?
B5 B1 B4 B3 -138.1(3) . . . . ?
B2 B1 B4 B8 0.0(4) . . . . ?
B6 B1 B4 B8 -63.1(3) . . . . ?
B3 B1 B4 B8 37.5(2) . . . . ?
B5 B1 B4 B8 -100.6(3) . . . . ?
B2 B1 B4 B5 100.6(3) . . . . ?
B6 B1 B4 B5 37.5(2) . . . . ?
B3 B1 B4 B5 138.1(3) . . . . ?
B8 B3 B4 B9 37.2(2) . . . . ?
B2 B3 B4 B9 -63.2(3) . . . . ?
B1 B3 B4 B9 -100.5(3) . . . . ?
B7 B3 B4 B9 -0.6(3) . . . . ?
B8 B3 B4 B1 137.7(3) . . . . ?
B2 B3 B4 B1 37.2(2) . . . . ?
B7 B3 B4 B1 99.8(3) . . . . ?
B2 B3 B4 B8 -100.5(3) . . . . ?
B1 B3 B4 B8 -137.7(3) . . . . ?
B7 B3 B4 B8 -37.9(2) . . . . ?
B8 B3 B4 B5 100.1(3) . . . . ?
B2 B3 B4 B5 -0.4(3) . . . . ?
B1 B3 B4 B5 -37.6(2) . . . . ?
B7 B3 B4 B5 62.2(3) . . . . ?
C2 B8 B4 B9 -39.3(2) . . . . ?
B3 B8 B4 B9 -138.4(3) . . . . ?
B7 B8 B4 B9 -100.6(3) . . . . ?
C2 B8 B4 B1 61.5(3) . . . . ?
B3 B8 B4 B1 -37.7(3) . . . . ?
B9 B8 B4 B1 100.8(3) . . . . ?
B7 B8 B4 B1 0.1(3) . . . . ?
C2 B8 B4 B3 99.1(3) . . . . ?
B9 B8 B4 B3 138.4(3) . . . . ?
B7 B8 B4 B3 37.8(2) . . . . ?
C2 B8 B4 B5 -2.0(3) . . . . ?
B3 B8 B4 B5 -101.2(3) . . . . ?
B9 B8 B4 B5 37.3(2) . . . . ?
B7 B8 B4 B5 -63.4(3) . . . . ?
B6 B5 B4 B9 100.7(3) . . . . ?
B10 B5 B4 B9 37.8(2) . . . . ?
B1 B5 B4 B9 138.0(3) . . . . ?
B9 B5 B4 B1 -138.0(3) . . . . ?
B6 B5 B4 B1 -37.3(2) . . . . ?
B10 B5 B4 B1 -100.2(3) . . . . ?
B9 B5 B4 B3 -100.5(3) . . . . ?
B6 B5 B4 B3 0.2(3) . . . . ?
B10 B5 B4 B3 -62.7(3) . . . . ?
B1 B5 B4 B3 37.5(2) . . . . ?
B9 B5 B4 B8 -37.6(2) . . . . ?
B6 B5 B4 B8 63.2(3) . . . . ?
B10 B5 B4 B8 0.2(3) . . . . ?
B1 B5 B4 B8 100.5(3) . . . . ?
C3 C2 B9 B5 148.7(3) . . . . ?
C1 C2 B9 B5 1.0(3) . . . . ?
B10 C2 B9 B5 39.6(2) . . . . ?
B8 C2 B9 B5 -103.2(3) . . . . ?
B7 C2 B9 B5 -65.9(3) . . . . ?
C3 C2 B9 B4 -147.9(2) . . . . ?
C1 C2 B9 B4 64.4(3) . . . . ?
B10 C2 B9 B4 103.1(3) . . . . ?
B8 C2 B9 B4 -39.8(2) . . . . ?
B7 C2 B9 B4 -2.4(3) . . . . ?
C3 C2 B9 B8 -108.1(3) . . . . ?
C1 C2 B9 B8 104.2(2) . . . . ?
B10 C2 B9 B8 142.9(3) . . . . ?
B7 C2 B9 B8 37.3(2) . . . . ?
C3 C2 B9 B10 109.0(3) . . . . ?
C1 C2 B9 B10 -38.7(2) . . . . ?
B8 C2 B9 B10 -142.9(3) . . . . ?
B7 C2 B9 B10 -105.5(3) . . . . ?
B6 B5 B9 C2 -0.7(3) . . . . ?
B10 B5 B9 C2 -38.5(2) . . . . ?
B4 B5 B9 C2 99.3(3) . . . . ?
B1 B5 B9 C2 62.2(3) . . . . ?
B6 B5 B9 B4 -100.0(3) . . . . ?
B10 B5 B9 B4 -137.8(3) . . . . ?
B1 B5 B9 B4 -37.2(2) . . . . ?
B6 B5 B9 B8 -61.9(3) . . . . ?
B10 B5 B9 B8 -99.7(3) . . . . ?
B4 B5 B9 B8 38.1(2) . . . . ?
B1 B5 B9 B8 0.9(3) . . . . ?
B6 B5 B9 B10 37.8(2) . . . . ?
B4 B5 B9 B10 137.8(3) . . . . ?
B1 B5 B9 B10 100.6(3) . . . . ?
B1 B4 B9 C2 -61.6(3) . . . . ?
B3 B4 B9 C2 1.8(3) . . . . ?
B8 B4 B9 C2 38.8(2) . . . . ?
B5 B4 B9 C2 -99.1(2) . . . . ?
B1 B4 B9 B5 37.5(2) . . . . ?
B3 B4 B9 B5 100.9(3) . . . . ?
B8 B4 B9 B5 137.9(3) . . . . ?
B1 B4 B9 B8 -100.4(3) . . . . ?
B3 B4 B9 B8 -37.0(2) . . . . ?
B5 B4 B9 B8 -137.9(3) . . . . ?
B1 B4 B9 B10 -0.7(3) . . . . ?
B3 B4 B9 B10 62.7(3) . . . . ?
B8 B4 B9 B10 99.7(3) . . . . ?
B5 B4 B9 B10 -38.2(2) . . . . ?
B3 B8 B9 C2 -97.6(3) . . . . ?
B4 B8 B9 C2 -134.8(2) . . . . ?
B7 B8 B9 C2 -33.9(2) . . . . ?
C2 B8 B9 B5 96.5(2) . . . . ?
B3 B8 B9 B5 -1.1(3) . . . . ?
B4 B8 B9 B5 -38.3(2) . . . . ?
B7 B8 B9 B5 62.5(3) . . . . ?
C2 B8 B9 B4 134.8(2) . . . . ?
B3 B8 B9 B4 37.2(2) . . . . ?
B7 B8 B9 B4 100.9(3) . . . . ?
C2 B8 B9 B10 32.5(2) . . . . ?
B3 B8 B9 B10 -65.2(3) . . . . ?
B4 B8 B9 B10 -102.4(3) . . . . ?
B7 B8 B9 B10 -1.5(3) . . . . ?
C3 C2 B10 C1 111.7(3) . . . . ?
B8 C2 B10 C1 -102.8(2) . . . . ?
B7 C2 B10 C1 -33.0(2) . . . . ?
B9 C2 B10 C1 -138.7(2) . . . . ?
C3 C2 B10 B6 149.1(2) . . . . ?
C1 C2 B10 B6 37.4(2) . . . . ?
B8 C2 B10 B6 -65.4(3) . . . . ?
B7 C2 B10 B6 4.4(3) . . . . ?
B9 C2 B10 B6 -101.3(3) . . . . ?
C3 C2 B10 B9 -109.6(3) . . . . ?
C1 C2 B10 B9 138.7(2) . . . . ?
B8 C2 B10 B9 35.8(2) . . . . ?
B7 C2 B10 B9 105.7(3) . . . . ?
C3 C2 B10 B5 -148.6(2) . . . . ?
C1 C2 B10 B5 99.7(2) . . . . ?
B8 C2 B10 B5 -3.2(3) . . . . ?
B7 C2 B10 B5 66.6(3) . . . . ?
B9 C2 B10 B5 -39.0(2) . . . . ?
B6 C1 B10 C2 136.4(2) . . . . ?
B2 C1 B10 C2 99.2(2) . . . . ?
B7 C1 B10 C2 32.3(2) . . . . ?
Mo1 C1 B10 C2 -124.4(2) 3_656 . . . ?
C2 C1 B10 B6 -136.4(2) . . . . ?
B2 C1 B10 B6 -37.3(2) . . . . ?
B7 C1 B10 B6 -104.2(2) . . . . ?
Mo1 C1 B10 B6 99.1(2) 3_656 . . . ?
C2 C1 B10 B9 -36.4(2) . . . . ?
B6 C1 B10 B9 100.0(3) . . . . ?
B2 C1 B10 B9 62.8(3) . . . . ?
B7 C1 B10 B9 -4.1(3) . . . . ?
Mo1 C1 B10 B9 -160.81(18) 3_656 . . . ?
C2 C1 B10 B5 -98.3(2) . . . . ?
B6 C1 B10 B5 38.2(2) . . . . ?
B2 C1 B10 B5 0.9(3) . . . . ?
B7 C1 B10 B5 -66.0(3) . . . . ?
Mo1 C1 B10 B5 137.3(2) 3_656 . . . ?
C1 B6 B10 C2 -37.3(2) . . . . ?
B2 B6 B10 C2 -2.1(3) . . . . ?
B1 B6 B10 C2 61.5(3) . . . . ?
B5 B6 B10 C2 99.3(3) . . . . ?
B2 B6 B10 C1 35.2(2) . . . . ?
B1 B6 B10 C1 98.8(3) . . . . ?
B5 B6 B10 C1 136.7(3) . . . . ?
C1 B6 B10 B9 -99.3(2) . . . . ?
B2 B6 B10 B9 -64.1(3) . . . . ?
B1 B6 B10 B9 -0.5(3) . . . . ?
B5 B6 B10 B9 37.4(2) . . . . ?
C1 B6 B10 B5 -136.7(3) . . . . ?
B2 B6 B10 B5 -101.5(3) . . . . ?
B1 B6 B10 B5 -37.8(2) . . . . ?
B5 B9 B10 C2 -135.0(3) . . . . ?
B4 B9 B10 C2 -96.5(3) . . . . ?
B8 B9 B10 C2 -32.6(2) . . . . ?
C2 B9 B10 C1 35.9(2) . . . . ?
B5 B9 B10 C1 -99.1(3) . . . . ?
B4 B9 B10 C1 -60.6(3) . . . . ?
B8 B9 B10 C1 3.3(3) . . . . ?
C2 B9 B10 B6 97.3(2) . . . . ?
B5 B9 B10 B6 -37.7(2) . . . . ?
B4 B9 B10 B6 0.7(3) . . . . ?
B8 B9 B10 B6 64.7(3) . . . . ?
C2 B9 B10 B5 135.0(3) . . . . ?
B4 B9 B10 B5 38.4(2) . . . . ?
B8 B9 B10 B5 102.4(3) . . . . ?
B9 B5 B10 C2 39.1(2) . . . . ?
B6 B5 B10 C2 -98.3(3) . . . . ?
B4 B5 B10 C2 1.7(3) . . . . ?
B1 B5 B10 C2 -61.2(3) . . . . ?
B9 B5 B10 C1 100.0(2) . . . . ?
B6 B5 B10 C1 -37.5(2) . . . . ?
B4 B5 B10 C1 62.5(3) . . . . ?
B1 B5 B10 C1 -0.3(3) . . . . ?
B9 B5 B10 B6 137.5(3) . . . . ?
B4 B5 B10 B6 100.0(3) . . . . ?
B1 B5 B10 B6 37.2(2) . . . . ?
B6 B5 B10 B9 -137.5(3) . . . . ?
B4 B5 B10 B9 -37.5(2) . . . . ?
B1 B5 B10 B9 -100.3(3) . . . . ?
Mo1 O1 C10 O2 -1.7(4) . . . . ?
Mo1 O1 C10 C11 179.5(2) . . . . ?
Mo1 O2 C10 O1 0.4(4) 3_656 . . . ?
Mo1 O2 C10 C11 179.1(2) 3_656 . . . ?
C4A O1A C1A C2A 41.9(13) . . . . ?
O1A C1A C2A C3A -43.0(13) . . . . ?
C1A C2A C3A C4A 27.9(16) . . . . ?
C1A O1A C4A C3A -23.5(15) . . . . ?
C2A C3A C4A O1A -3.6(18) . . . . ?
C4A' O1A' C1A' C2A' -43.4(19) . . . . ?
O1A' C1A' C2A' C3A' 43.1(18) . . . . ?
C1A' C2A' C3A' C4A' -28(2) . . . . ?
C1A' O1A' C4A' C3A' 27(2) . . . . ?
C2A' C3A' C4A' O1A' 1(3) . . . . ?
C4B O1B C1B C2B -31.2(15) . . . . ?
O1B C1B C2B C3B 38.2(13) . . . . ?
C1B C2B C3B C4B -31.1(13) . . . . ?
C1B O1B C4B C3B 10.9(15) . . . . ?
C2B C3B C4B O1B 13.3(14) . . . . ?
C4B' O1B' C1B' C2B' -7.9(18) . . . . ?
O1B' C1B' C2B' C3B' 23.0(17) . . . . ?
C1B' C2B' C3B' C4B' -28.9(15) . . . . ?
C1B' O1B' C4B' C3B' -10.6(16) . . . . ?
C2B' C3B' C4B' O1B' 25.1(13) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_li0266
_database_code_depnum_ccdc_archive 'CCDC 1574328'
_audit_update_record             
;
2017-09-13 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H82 B20 Cl6 Mn4 N4 O4, C4 H8 O'
_chemical_formula_sum            'C38 H90 B20 Cl6 Mn4 N4 O5'
_chemical_formula_weight         1331.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

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

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

_cell_length_a                   10.7605(4)
_cell_length_b                   19.0431(7)
_cell_length_c                   16.0549(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.892(3)
_cell_angle_gamma                90
_cell_volume                     3285.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    30920
_cell_measurement_theta_min      2.139
_cell_measurement_theta_max      29.170

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            22893
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6452
_reflns_number_gt                5387
_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       'X-Area (STOE & Cie, 2002)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0376P)²+1.0618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6452
_refine_ls_number_parameters     374
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.043
_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
C1 C -0.12995(19) 0.69105(10) 0.04566(11) 0.0190(4) Uani 1 1 d . . . . .
C2 C -0.07981(18) 0.75883(11) -0.00678(12) 0.0195(4) Uani 1 1 d . . . . .
C3 C -0.17232(18) 0.70755(10) 0.13298(11) 0.0191(4) Uani 1 1 d . . . . .
C4 C -0.1974(2) 0.79208(11) 0.24297(12) 0.0252(5) Uani 1 1 d . . . . .
H12 H -0.268016 0.762556 0.260998 0.030 Uiso 1 1 calc R U . . .
C5 C -0.0847(2) 0.77838(13) 0.30132(13) 0.0354(6) Uani 1 1 d . . . . .
H13 H -0.103839 0.791545 0.358275 0.043 Uiso 1 1 calc R U . . .
H14 H -0.014272 0.806352 0.283632 0.043 Uiso 1 1 calc R U . . .
H15 H -0.063212 0.728410 0.299746 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2361(2) 0.86882(12) 0.24517(14) 0.0310(5) Uani 1 1 d . . . . .
H16 H -0.259462 0.881055 0.301567 0.037 Uiso 1 1 calc R U . . .
H17 H -0.307325 0.876418 0.205719 0.037 Uiso 1 1 calc R U . . .
H18 H -0.166491 0.898440 0.229626 0.037 Uiso 1 1 calc R U . . .
C7 C -0.2792(2) 0.63515(11) 0.24529(12) 0.0244(4) Uani 1 1 d . . . . .
H19 H -0.245647 0.663416 0.293860 0.029 Uiso 1 1 calc R U . . .
C8 C -0.2649(3) 0.55759(12) 0.26551(14) 0.0357(6) Uani 1 1 d . . . . .
H22 H -0.315258 0.545853 0.312758 0.043 Uiso 1 1 calc R U . . .
H20 H -0.177276 0.547192 0.279973 0.043 Uiso 1 1 calc R U . . .
H21 H -0.292969 0.529679 0.216841 0.043 Uiso 1 1 calc R U . . .
C9 C -0.4132(2) 0.65471(13) 0.22649(15) 0.0366(5) Uani 1 1 d . . . . .
H24 H -0.459895 0.649106 0.276909 0.044 Uiso 1 1 calc R U . . .
H23 H -0.448810 0.624080 0.182417 0.044 Uiso 1 1 calc R U . . .
H25 H -0.418113 0.703692 0.207883 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1988(2) 1.03833(14) 0.25278(13) 0.0329(5) Uani 1 1 d . U . . .
H26 H 0.216045 0.992503 0.280092 0.039 Uiso 1 1 calc R U . . .
H27 H 0.107956 1.046988 0.251160 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2675(3) 1.09617(16) 0.29873(16) 0.0472(7) Uani 1 1 d . U . . .
H28 H 0.278409 1.085802 0.359082 0.057 Uiso 1 1 calc R U . . .
H29 H 0.224449 1.141803 0.290914 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3906(3) 1.0956(2) 0.25737(18) 0.0690(10) Uani 1 1 d . U . . .
H31 H 0.432656 1.141691 0.263270 0.083 Uiso 1 1 calc R U . . .
H30 H 0.446295 1.058778 0.281719 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3560(2) 1.08034(17) 0.16904(16) 0.0457(7) Uani 1 1 d . U . . .
H33 H 0.340953 1.124453 0.137495 0.055 Uiso 1 1 calc R U . . .
H32 H 0.423116 1.053853 0.143056 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3608(3) 0.8857(2) -0.01249(17) 0.0680(10) Uani 1 1 d . U . . .
H35 H 0.429611 0.912822 -0.035646 0.082 Uiso 1 1 calc R U . . .
H34 H 0.292783 0.881409 -0.056037 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4040(4) 0.8170(2) 0.0139(2) 0.0927(14) Uani 1 1 d . U . . .
H36 H 0.484562 0.806149 -0.010356 0.111 Uiso 1 1 calc R U . . .
H37 H 0.342866 0.780581 -0.004459 0.111 Uiso 1 1 calc R U . . .
C16 C 0.4182(5) 0.8187(2) 0.1049(2) 0.0882(13) Uani 1 1 d . U . . .
H38 H 0.505587 0.808897 0.123513 0.106 Uiso 1 1 calc R U . . .
H39 H 0.364097 0.783018 0.129411 0.106 Uiso 1 1 calc R U . . .
C17 C 0.3823(3) 0.88928(17) 0.13105(17) 0.0563(8) Uani 1 1 d . U . . .
H41 H 0.327201 0.886792 0.178505 0.068 Uiso 1 1 calc R U . . .
H40 H 0.456737 0.917411 0.147982 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0409(14) 0.9671(7) 0.4366(8) 0.094(3) Uani 0.5 1 d D U P . .
H42 H 0.021074 0.931531 0.421332 0.113 Uiso 0.5 1 calc R U P . .
H43 H -0.118888 0.958188 0.402873 0.113 Uiso 0.5 1 calc R U P . .
C19 C -0.0643(15) 0.9606(7) 0.5249(8) 0.097(3) Uani 0.5 1 d D U P . .
H44 H -0.154395 0.964561 0.533841 0.117 Uiso 0.5 1 calc R U P . .
H45 H -0.034089 0.914793 0.546952 0.117 Uiso 0.5 1 calc R U P . .
C20 C 0.0036(13) 1.0178(7) 0.5656(8) 0.089(3) Uani 0.5 1 d D U P . .
H46 H 0.071028 0.999643 0.603941 0.107 Uiso 0.5 1 calc R U P . .
H47 H -0.052666 1.047328 0.597765 0.107 Uiso 0.5 1 calc R U P . .
C21 C 0.0550(13) 1.0582(7) 0.4976(6) 0.083(3) Uani 0.5 1 d D U P . .
H48 H 0.036241 1.108682 0.505055 0.099 Uiso 0.5 1 calc R U P . .
H49 H 0.146595 1.052658 0.499573 0.099 Uiso 0.5 1 calc R U P . .
B1 B -0.2224(2) 0.72248(13) -0.03506(14) 0.0233(5) Uani 1 1 d . . . . .
H2 H -0.312904 0.750520 -0.028432 0.028 Uiso 1 1 calc R U . . .
B2 B -0.1177(2) 0.74622(13) -0.11042(14) 0.0253(5) Uani 1 1 d . . . . .
H3 H -0.138620 0.790291 -0.155137 0.030 Uiso 1 1 calc R U . . .
B3 B -0.2062(2) 0.63035(13) -0.01665(15) 0.0275(5) Uani 1 1 d . . . . .
H4 H -0.286209 0.597268 0.002105 0.033 Uiso 1 1 calc R U . . .
B4 B -0.1975(2) 0.66457(15) -0.11862(15) 0.0303(6) Uani 1 1 d . . . . .
H5 H -0.271673 0.653981 -0.168502 0.036 Uiso 1 1 calc R U . . .
B5 B 0.0248(2) 0.69763(13) 0.03215(14) 0.0228(5) Uani 1 1 d . . . . .
H6 H 0.096821 0.709378 0.083058 0.027 Uiso 1 1 calc R U . . .
B6 B 0.0341(2) 0.73093(14) -0.06936(14) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.113818 0.764748 -0.086882 0.031 Uiso 1 1 calc R U . . .
B7 B -0.0528(2) 0.61476(13) 0.02463(14) 0.0265(5) Uani 1 1 d . . . . .
H8 H -0.031865 0.571422 0.070374 0.032 Uiso 1 1 calc R U . . .
B8 B -0.0913(3) 0.59815(14) -0.08164(15) 0.0318(6) Uani 1 1 d . . . . .
H9 H -0.095031 0.543481 -0.107371 0.038 Uiso 1 1 calc R U . . .
B9 B -0.0373(3) 0.66972(14) -0.14041(15) 0.0297(5) Uani 1 1 d . . . . .
H10 H -0.005180 0.662399 -0.205127 0.036 Uiso 1 1 calc R U . . .
B10 B 0.0525(2) 0.63927(14) -0.05100(15) 0.0293(5) Uani 1 1 d . . . . .
H11 H 0.144029 0.612016 -0.056135 0.035 Uiso 1 1 calc R U . . .
N1 N -0.16942(16) 0.77221(9) 0.15653(10) 0.0206(3) Uani 1 1 d . . . . .
N2 N -0.20313(18) 0.64837(9) 0.17308(11) 0.0274(4) Uani 1 1 d . . . . .
H1 H -0.171596 0.610025 0.151997 0.033 Uiso 1 1 calc R U . . .
O1 O 0.24403(14) 1.03895(9) 0.16948(9) 0.0294(3) Uani 1 1 d . . . . .
O2 O 0.31753(15) 0.91983(9) 0.05882(9) 0.0359(4) Uani 1 1 d . . . . .
O3 O 0.0042(7) 1.0354(4) 0.4186(3) 0.0928(17) Uani 0.5 1 d D U P . .
CL1 Cl 0.02630(4) 0.92508(3) -0.05507(3) 0.02158(11) Uani 1 1 d . . . . .
CL2 Cl 0.06287(5) 0.90275(3) 0.15890(3) 0.03371(14) Uani 1 1 d . . . . .
CL3 Cl -0.26455(5) 0.93227(3) 0.03629(3) 0.02621(12) Uani 1 1 d . . . . .
MN1 Mn -0.09673(3) 0.85151(2) 0.06893(2) 0.02064(8) Uani 1 1 d . . . . .
MN2 Mn 0.15429(3) 0.98821(2) 0.06077(2) 0.02005(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.528(3) . ?
C1 C2 1.647(3) . ?
C1 B5 1.695(3) . ?
C1 B1 1.702(3) . ?
C1 B3 1.711(3) . ?
C1 B7 1.715(3) . ?
C2 B6 1.708(3) . ?
C2 B2 1.710(3) . ?
C2 B5 1.716(3) . ?
C2 B1 1.724(3) . ?
C2 MN1 2.156(2) . ?
C3 N1 1.288(3) . ?
C3 N2 1.348(3) . ?
C4 N1 1.484(2) . ?
C4 C5 1.517(3) . ?
C4 C6 1.521(3) . ?
C7 N2 1.474(3) . ?
C7 C9 1.505(3) . ?
C7 C8 1.518(3) . ?
C10 O1 1.446(3) . ?
C10 C11 1.500(3) . ?
C11 C12 1.511(4) . ?
C12 C13 1.477(4) . ?
C13 O1 1.440(3) . ?
C14 O2 1.416(3) . ?
C14 C15 1.445(5) . ?
C15 C16 1.462(5) . ?
C16 C17 1.465(5) . ?
C17 O2 1.445(3) . ?
C18 O3 1.423(11) . ?
C18 C19 1.458(8) . ?
C19 C20 1.449(9) . ?
C20 C21 1.467(7) . ?
C21 O3 1.424(10) . ?
B1 B2 1.754(3) . ?
B1 B4 1.768(3) . ?
B1 B3 1.786(4) . ?
B2 B6 1.754(3) . ?
B2 B9 1.773(4) . ?
B2 B4 1.778(4) . ?
B3 B8 1.767(4) . ?
B3 B4 1.769(4) . ?
B3 B7 1.773(4) . ?
B4 B9 1.779(4) . ?
B4 B8 1.786(4) . ?
B5 B6 1.756(3) . ?
B5 B10 1.774(3) . ?
B5 B7 1.787(4) . ?
B6 B9 1.778(4) . ?
B6 B10 1.780(4) . ?
B7 B8 1.764(3) . ?
B7 B10 1.765(4) . ?
B8 B9 1.773(4) . ?
B8 B10 1.782(4) . ?
B9 B10 1.786(3) . ?
N1 MN1 2.2319(16) . ?
O1 MN2 2.1776(14) . ?
O2 MN2 2.1881(16) . ?
CL1 MN2 2.5482(6) 3_575 ?
CL1 MN2 2.5578(5) . ?
CL1 MN1 2.8187(6) . ?
CL2 MN1 2.3954(6) . ?
CL2 MN2 2.5011(6) . ?
CL3 MN1 2.4094(6) . ?
CL3 MN2 2.5130(6) 3_575 ?
MN2 CL3 2.5130(6) 3_575 ?
MN2 CL1 2.5481(6) 3_575 ?

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
C3 C1 C2 115.37(15) . . ?
C3 C1 B5 116.27(16) . . ?
C2 C1 B5 61.79(13) . . ?
C3 C1 B1 115.85(16) . . ?
C2 C1 B1 61.92(12) . . ?
B5 C1 B1 114.65(15) . . ?
C3 C1 B3 121.24(17) . . ?
C2 C1 B3 112.98(15) . . ?
B5 C1 B3 114.87(16) . . ?
B1 C1 B3 63.11(14) . . ?
C3 C1 B7 121.62(16) . . ?
C2 C1 B7 112.89(16) . . ?
B5 C1 B7 63.19(14) . . ?
B1 C1 B7 114.72(16) . . ?
B3 C1 B7 62.31(14) . . ?
C1 C2 B6 108.68(16) . . ?
C1 C2 B2 108.62(15) . . ?
B6 C2 B2 61.76(13) . . ?
C1 C2 B5 60.49(12) . . ?
B6 C2 B5 61.71(13) . . ?
B2 C2 B5 112.25(16) . . ?
C1 C2 B1 60.63(12) . . ?
B6 C2 B1 112.08(16) . . ?
B2 C2 B1 61.44(13) . . ?
B5 C2 B1 112.47(16) . . ?
C1 C2 MN1 108.32(12) . . ?
B6 C2 MN1 132.05(14) . . ?
B2 C2 MN1 129.85(14) . . ?
B5 C2 MN1 115.03(12) . . ?
B1 C2 MN1 112.20(13) . . ?
N1 C3 N2 131.46(18) . . ?
N1 C3 C1 117.51(17) . . ?
N2 C3 C1 110.99(17) . . ?
N1 C4 C5 109.91(18) . . ?
N1 C4 C6 109.60(17) . . ?
C5 C4 C6 111.25(19) . . ?
N2 C7 C9 111.37(18) . . ?
N2 C7 C8 106.25(18) . . ?
C9 C7 C8 111.7(2) . . ?
O1 C10 C11 105.54(19) . . ?
C10 C11 C12 101.5(2) . . ?
C13 C12 C11 103.9(2) . . ?
O1 C13 C12 105.9(2) . . ?
O2 C14 C15 107.0(3) . . ?
C14 C15 C16 106.7(3) . . ?
C15 C16 C17 107.0(3) . . ?
O2 C17 C16 105.2(2) . . ?
O3 C18 C19 110.6(9) . . ?
C20 C19 C18 105.5(9) . . ?
C19 C20 C21 105.1(8) . . ?
O3 C21 C20 111.1(9) . . ?
C1 B1 C2 57.45(11) . . ?
C1 B1 B2 104.14(16) . . ?
C2 B1 B2 58.90(12) . . ?
C1 B1 B4 104.66(17) . . ?
C2 B1 B4 106.46(16) . . ?
B2 B1 B4 60.65(14) . . ?
C1 B1 B3 58.69(13) . . ?
C2 B1 B3 105.82(16) . . ?
B2 B1 B3 107.84(17) . . ?
B4 B1 B3 59.70(14) . . ?
C2 B2 B1 59.66(12) . . ?
C2 B2 B6 59.07(12) . . ?
B1 B2 B6 108.45(16) . . ?
C2 B2 B9 106.50(16) . . ?
B1 B2 B9 108.36(18) . . ?
B6 B2 B9 60.53(14) . . ?
C2 B2 B4 106.58(16) . . ?
B1 B2 B4 60.05(14) . . ?
B6 B2 B4 108.65(18) . . ?
B9 B2 B4 60.14(15) . . ?
C1 B3 B8 104.50(18) . . ?
C1 B3 B4 104.24(17) . . ?
B8 B3 B4 60.66(15) . . ?
C1 B3 B7 58.96(13) . . ?
B8 B3 B7 59.78(14) . . ?
B4 B3 B7 108.41(18) . . ?
C1 B3 B1 58.21(12) . . ?
B8 B3 B1 107.97(18) . . ?
B4 B3 B1 59.62(14) . . ?
B7 B3 B1 107.92(17) . . ?
B1 B4 B3 60.68(14) . . ?
B1 B4 B2 59.30(14) . . ?
B3 B4 B2 107.56(16) . . ?
B1 B4 B9 107.49(17) . . ?
B3 B4 B9 107.42(18) . . ?
B2 B4 B9 59.80(14) . . ?
B1 B4 B8 107.98(17) . . ?
B3 B4 B8 59.62(14) . . ?
B2 B4 B8 107.23(18) . . ?
B9 B4 B8 59.63(15) . . ?
C1 B5 C2 57.72(12) . . ?
C1 B5 B6 104.33(16) . . ?
C2 B5 B6 58.92(13) . . ?
C1 B5 B10 104.68(16) . . ?
C2 B5 B10 106.46(15) . . ?
B6 B5 B10 60.55(14) . . ?
C1 B5 B7 58.97(13) . . ?
C2 B5 B7 106.22(16) . . ?
B6 B5 B7 107.72(16) . . ?
B10 B5 B7 59.43(14) . . ?
C2 B6 B2 59.17(12) . . ?
C2 B6 B5 59.37(12) . . ?
B2 B6 B5 108.26(17) . . ?
C2 B6 B9 106.37(17) . . ?
B2 B6 B9 60.27(14) . . ?
B5 B6 B9 108.41(18) . . ?
C2 B6 B10 106.55(17) . . ?
B2 B6 B10 108.59(18) . . ?
B5 B6 B10 60.21(14) . . ?
B9 B6 B10 60.27(15) . . ?
C1 B7 B8 104.46(17) . . ?
C1 B7 B10 104.20(17) . . ?
B8 B7 B10 60.64(15) . . ?
C1 B7 B3 58.73(13) . . ?
B8 B7 B3 59.95(14) . . ?
B10 B7 B3 108.46(17) . . ?
C1 B7 B5 57.85(13) . . ?
B8 B7 B5 108.06(17) . . ?
B10 B7 B5 59.92(14) . . ?
B3 B7 B5 107.50(17) . . ?
B7 B8 B3 60.27(14) . . ?
B7 B8 B9 108.03(18) . . ?
B3 B8 B9 107.80(18) . . ?
B7 B8 B10 59.70(14) . . ?
B3 B8 B10 107.96(17) . . ?
B9 B8 B10 60.33(15) . . ?
B7 B8 B4 108.05(17) . . ?
B3 B8 B4 59.71(15) . . ?
B9 B8 B4 60.01(15) . . ?
B10 B8 B4 108.23(19) . . ?
B8 B9 B2 108.02(18) . . ?
B8 B9 B6 107.78(17) . . ?
B2 B9 B6 59.21(14) . . ?
B8 B9 B4 60.36(16) . . ?
B2 B9 B4 60.06(15) . . ?
B6 B9 B4 107.54(17) . . ?
B8 B9 B10 60.08(15) . . ?
B2 B9 B10 107.46(17) . . ?
B6 B9 B10 59.91(14) . . ?
B4 B9 B10 108.31(18) . . ?
B7 B10 B5 60.65(13) . . ?
B7 B10 B6 107.66(17) . . ?
B5 B10 B6 59.24(13) . . ?
B7 B10 B8 59.66(14) . . ?
B5 B10 B8 107.86(17) . . ?
B6 B10 B8 107.30(18) . . ?
B7 B10 B9 107.39(18) . . ?
B5 B10 B9 107.28(17) . . ?
B6 B10 B9 59.82(14) . . ?
B8 B10 B9 59.58(15) . . ?
C3 N1 C4 121.02(17) . . ?
C3 N1 MN1 117.77(13) . . ?
C4 N1 MN1 120.72(12) . . ?
C3 N2 C7 132.70(18) . . ?
C13 O1 C10 109.26(16) . . ?
C13 O1 MN2 125.19(13) . . ?
C10 O1 MN2 125.53(13) . . ?
C14 O2 C17 107.4(2) . . ?
C14 O2 MN2 125.58(15) . . ?
C17 O2 MN2 125.69(15) . . ?
C18 O3 C21 102.6(10) . . ?
MN2 CL1 MN2 95.925(18) 3_575 . ?
MN2 CL1 MN1 87.873(17) 3_575 . ?
MN2 CL1 MN1 88.563(16) . . ?
MN1 CL2 MN2 100.25(2) . . ?
MN1 CL3 MN2 98.47(2) . 3_575 ?
C2 MN1 N1 81.00(7) . . ?
C2 MN1 CL2 126.52(6) . . ?
N1 MN1 CL2 99.15(5) . . ?
C2 MN1 CL3 118.92(5) . . ?
N1 MN1 CL3 106.63(5) . . ?
CL2 MN1 CL3 112.20(2) . . ?
C2 MN1 CL1 87.29(5) . . ?
N1 MN1 CL1 166.76(5) . . ?
CL2 MN1 CL1 82.845(18) . . ?
CL3 MN1 CL1 84.416(18) . . ?
O1 MN2 O2 87.23(6) . . ?
O1 MN2 CL2 87.50(4) . . ?
O2 MN2 CL2 87.90(5) . . ?
O1 MN2 CL3 91.46(4) . 3_575 ?
O2 MN2 CL3 86.87(5) . 3_575 ?
CL2 MN2 CL3 174.70(2) . 3_575 ?
O1 MN2 CL1 92.74(5) . 3_575 ?
O2 MN2 CL1 175.17(5) . 3_575 ?
CL2 MN2 CL1 96.93(2) . 3_575 ?
CL3 MN2 CL1 88.305(19) 3_575 3_575 ?
O1 MN2 CL1 172.75(4) . . ?
O2 MN2 CL1 96.49(5) . . ?
CL2 MN2 CL1 86.431(18) . . ?
CL3 MN2 CL1 94.941(19) 3_575 . ?
CL1 MN2 CL1 84.075(18) 3_575 . ?

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
C3 C1 C2 B6 147.54(17) . . . . ?
B5 C1 C2 B6 39.98(15) . . . . ?
B1 C1 C2 B6 -105.37(17) . . . . ?
B3 C1 C2 B6 -66.9(2) . . . . ?
B7 C1 C2 B6 1.4(2) . . . . ?
C3 C1 C2 B2 -146.87(17) . . . . ?
B5 C1 C2 B2 105.58(17) . . . . ?
B1 C1 C2 B2 -39.78(16) . . . . ?
B3 C1 C2 B2 -1.3(2) . . . . ?
B7 C1 C2 B2 67.0(2) . . . . ?
C3 C1 C2 B5 107.55(18) . . . . ?
B1 C1 C2 B5 -145.36(16) . . . . ?
B3 C1 C2 B5 -106.91(18) . . . . ?
B7 C1 C2 B5 -38.55(16) . . . . ?
C3 C1 C2 B1 -107.09(19) . . . . ?
B5 C1 C2 B1 145.36(16) . . . . ?
B3 C1 C2 B1 38.45(16) . . . . ?
B7 C1 C2 B1 106.81(17) . . . . ?
C3 C1 C2 MN1 -1.40(19) . . . . ?
B5 C1 C2 MN1 -108.95(14) . . . . ?
B1 C1 C2 MN1 105.69(14) . . . . ?
B3 C1 C2 MN1 144.14(14) . . . . ?
B7 C1 C2 MN1 -147.50(13) . . . . ?
C2 C1 C3 N1 2.4(3) . . . . ?
B5 C1 C3 N1 71.9(2) . . . . ?
B1 C1 C3 N1 -67.2(2) . . . . ?
B3 C1 C3 N1 -140.1(2) . . . . ?
B7 C1 C3 N1 145.25(19) . . . . ?
C2 C1 C3 N2 -175.59(16) . . . . ?
B5 C1 C3 N2 -106.0(2) . . . . ?
B1 C1 C3 N2 114.8(2) . . . . ?
B3 C1 C3 N2 41.9(3) . . . . ?
B7 C1 C3 N2 -32.7(3) . . . . ?
O1 C10 C11 C12 -31.7(3) . . . . ?
C10 C11 C12 C13 37.1(3) . . . . ?
C11 C12 C13 O1 -29.1(4) . . . . ?
O2 C14 C15 C16 -15.8(5) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 O2 15.0(5) . . . . ?
O3 C18 C19 C20 -17.7(19) . . . . ?
O3 C18 C19 C18 -22.3(10) . . . 3_576 ?
C18 C19 C20 C21 4.5(19) . . . . ?
C18 C19 C20 C21 34(5) 3_576 . . . ?
C18 C19 C20 C21 -45(4) . . . 3_576 ?
C18 C19 C20 C21 -16(7) 3_576 . . 3_576 ?
C19 C20 C21 O3 10.0(18) . . . . ?
C21 C20 C21 O3 18.6(9) 3_576 . . . ?
C19 C20 C21 C20 -8.6(11) . . . 3_576 ?
C21 C20 C21 C20 0.000(1) 3_576 . . 3_576 ?
C3 C1 B1 C2 106.33(18) . . . . ?
B5 C1 B1 C2 -33.45(16) . . . . ?
B3 C1 B1 C2 -140.07(17) . . . . ?
B7 C1 B1 C2 -103.87(18) . . . . ?
C3 C1 B1 B2 143.89(17) . . . . ?
C2 C1 B1 B2 37.56(15) . . . . ?
B5 C1 B1 B2 4.1(2) . . . . ?
B3 C1 B1 B2 -102.51(18) . . . . ?
B7 C1 B1 B2 -66.3(2) . . . . ?
C3 C1 B1 B4 -153.28(17) . . . . ?
C2 C1 B1 B4 100.39(17) . . . . ?
B5 C1 B1 B4 66.9(2) . . . . ?
B3 C1 B1 B4 -39.67(16) . . . . ?
B7 C1 B1 B4 -3.5(2) . . . . ?
C3 C1 B1 B3 -113.61(19) . . . . ?
C2 C1 B1 B3 140.07(17) . . . . ?
B5 C1 B1 B3 106.62(19) . . . . ?
B7 C1 B1 B3 36.20(17) . . . . ?
B6 C2 B1 C1 99.68(17) . . . . ?
B2 C2 B1 C1 136.34(17) . . . . ?
B5 C2 B1 C1 32.37(15) . . . . ?
MN1 C2 B1 C1 -99.19(13) . . . . ?
C1 C2 B1 B2 -136.34(17) . . . . ?
B6 C2 B1 B2 -36.66(17) . . . . ?
B5 C2 B1 B2 -103.97(18) . . . . ?
MN1 C2 B1 B2 124.46(15) . . . . ?
C1 C2 B1 B4 -97.16(18) . . . . ?
B6 C2 B1 B4 2.5(2) . . . . ?
B2 C2 B1 B4 39.19(16) . . . . ?
B5 C2 B1 B4 -64.8(2) . . . . ?
MN1 C2 B1 B4 163.65(13) . . . . ?
C1 C2 B1 B3 -34.75(14) . . . . ?
B6 C2 B1 B3 64.9(2) . . . . ?
B2 C2 B1 B3 101.59(18) . . . . ?
B5 C2 B1 B3 -2.4(2) . . . . ?
MN1 C2 B1 B3 -133.94(14) . . . . ?
C1 C2 B2 B1 39.41(16) . . . . ?
B6 C2 B2 B1 141.10(18) . . . . ?
B5 C2 B2 B1 104.33(18) . . . . ?
MN1 C2 B2 B1 -96.09(18) . . . . ?
C1 C2 B2 B6 -101.69(17) . . . . ?
B5 C2 B2 B6 -36.77(17) . . . . ?
B1 C2 B2 B6 -141.10(18) . . . . ?
MN1 C2 B2 B6 122.81(19) . . . . ?
C1 C2 B2 B9 -62.6(2) . . . . ?
B6 C2 B2 B9 39.13(17) . . . . ?
B5 C2 B2 B9 2.4(2) . . . . ?
B1 C2 B2 B9 -101.97(19) . . . . ?
MN1 C2 B2 B9 161.95(15) . . . . ?
C1 C2 B2 B4 0.5(2) . . . . ?
B6 C2 B2 B4 102.16(19) . . . . ?
B5 C2 B2 B4 65.4(2) . . . . ?
B1 C2 B2 B4 -38.94(16) . . . . ?
MN1 C2 B2 B4 -135.03(16) . . . . ?
C1 B1 B2 C2 -36.88(14) . . . . ?
B4 B1 B2 C2 -135.96(17) . . . . ?
B3 B1 B2 C2 -98.07(17) . . . . ?
C1 B1 B2 B6 -2.3(2) . . . . ?
C2 B1 B2 B6 34.60(16) . . . . ?
B4 B1 B2 B6 -101.35(19) . . . . ?
B3 B1 B2 B6 -63.5(2) . . . . ?
C1 B1 B2 B9 61.9(2) . . . . ?
C2 B1 B2 B9 98.77(17) . . . . ?
B4 B1 B2 B9 -37.19(16) . . . . ?
B3 B1 B2 B9 0.7(2) . . . . ?
C1 B1 B2 B4 99.08(18) . . . . ?
C2 B1 B2 B4 135.96(17) . . . . ?
B3 B1 B2 B4 37.89(16) . . . . ?
C3 C1 B3 B8 -152.30(18) . . . . ?
C2 C1 B3 B8 64.4(2) . . . . ?
B5 C1 B3 B8 -3.9(2) . . . . ?
B1 C1 B3 B8 102.39(18) . . . . ?
B7 C1 B3 B8 -40.32(16) . . . . ?
C3 C1 B3 B4 144.86(18) . . . . ?
C2 C1 B3 B4 1.6(2) . . . . ?
B5 C1 B3 B4 -66.7(2) . . . . ?
B1 C1 B3 B4 39.55(16) . . . . ?
B7 C1 B3 B4 -103.16(19) . . . . ?
C3 C1 B3 B7 -112.0(2) . . . . ?
C2 C1 B3 B7 104.74(18) . . . . ?
B5 C1 B3 B7 36.42(17) . . . . ?
B1 C1 B3 B7 142.71(17) . . . . ?
C3 C1 B3 B1 105.3(2) . . . . ?
C2 C1 B3 B1 -37.96(16) . . . . ?
B5 C1 B3 B1 -106.29(18) . . . . ?
B7 C1 B3 B1 -142.71(17) . . . . ?
C2 B1 B3 C1 34.22(14) . . . . ?
B2 B1 B3 C1 96.00(17) . . . . ?
B4 B1 B3 C1 134.33(18) . . . . ?
C1 B1 B3 B8 -96.24(18) . . . . ?
C2 B1 B3 B8 -62.0(2) . . . . ?
B2 B1 B3 B8 -0.2(2) . . . . ?
B4 B1 B3 B8 38.09(17) . . . . ?
C1 B1 B3 B4 -134.33(18) . . . . ?
C2 B1 B3 B4 -100.11(17) . . . . ?
B2 B1 B3 B4 -38.32(16) . . . . ?
C1 B1 B3 B7 -33.07(15) . . . . ?
C2 B1 B3 B7 1.2(2) . . . . ?
B2 B1 B3 B7 62.9(2) . . . . ?
B4 B1 B3 B7 101.26(19) . . . . ?
C1 B1 B4 B3 39.18(16) . . . . ?
C2 B1 B4 B3 99.01(17) . . . . ?
B2 B1 B4 B3 137.38(18) . . . . ?
C1 B1 B4 B2 -98.20(17) . . . . ?
C2 B1 B4 B2 -38.37(15) . . . . ?
B3 B1 B4 B2 -137.38(18) . . . . ?
C1 B1 B4 B9 -61.4(2) . . . . ?
C2 B1 B4 B9 -1.5(2) . . . . ?
B2 B1 B4 B9 36.83(16) . . . . ?
B3 B1 B4 B9 -100.55(19) . . . . ?
C1 B1 B4 B8 1.6(2) . . . . ?
C2 B1 B4 B8 61.4(2) . . . . ?
B2 B1 B4 B8 99.75(19) . . . . ?
B3 B1 B4 B8 -37.62(17) . . . . ?
C1 B3 B4 B1 -38.85(15) . . . . ?
B8 B3 B4 B1 -137.70(18) . . . . ?
B7 B3 B4 B1 -100.41(18) . . . . ?
C1 B3 B4 B2 -1.2(2) . . . . ?
B8 B3 B4 B2 -100.06(19) . . . . ?
B7 B3 B4 B2 -62.8(2) . . . . ?
B1 B3 B4 B2 37.64(16) . . . . ?
C1 B3 B4 B9 61.8(2) . . . . ?
B8 B3 B4 B9 -37.04(17) . . . . ?
B7 B3 B4 B9 0.2(2) . . . . ?
B1 B3 B4 B9 100.66(19) . . . . ?
C1 B3 B4 B8 98.85(19) . . . . ?
B7 B3 B4 B8 37.28(17) . . . . ?
B1 B3 B4 B8 137.70(18) . . . . ?
C2 B2 B4 B1 38.76(15) . . . . ?
B6 B2 B4 B1 101.02(17) . . . . ?
B9 B2 B4 B1 138.59(17) . . . . ?
C2 B2 B4 B3 0.5(2) . . . . ?
B1 B2 B4 B3 -38.26(17) . . . . ?
B6 B2 B4 B3 62.8(2) . . . . ?
B9 B2 B4 B3 100.32(19) . . . . ?
C2 B2 B4 B9 -99.83(17) . . . . ?
B1 B2 B4 B9 -138.59(17) . . . . ?
B6 B2 B4 B9 -37.57(16) . . . . ?
C2 B2 B4 B8 -62.3(2) . . . . ?
B1 B2 B4 B8 -101.05(18) . . . . ?
B6 B2 B4 B8 0.0(2) . . . . ?
B9 B2 B4 B8 37.53(16) . . . . ?
C3 C1 B5 C2 -106.10(18) . . . . ?
B1 C1 B5 C2 33.49(16) . . . . ?
B3 C1 B5 C2 103.87(18) . . . . ?
B7 C1 B5 C2 139.96(16) . . . . ?
C3 C1 B5 B6 -143.77(17) . . . . ?
C2 C1 B5 B6 -37.67(15) . . . . ?
B1 C1 B5 B6 -4.2(2) . . . . ?
B3 C1 B5 B6 66.2(2) . . . . ?
B7 C1 B5 B6 102.30(18) . . . . ?
C3 C1 B5 B10 153.47(17) . . . . ?
C2 C1 B5 B10 -100.43(16) . . . . ?
B1 C1 B5 B10 -66.9(2) . . . . ?
B3 C1 B5 B10 3.4(2) . . . . ?
B7 C1 B5 B10 39.54(15) . . . . ?
C3 C1 B5 B7 113.93(19) . . . . ?
C2 C1 B5 B7 -139.96(16) . . . . ?
B1 C1 B5 B7 -106.47(18) . . . . ?
B3 C1 B5 B7 -36.09(16) . . . . ?
B6 C2 B5 C1 -136.27(17) . . . . ?
B2 C2 B5 C1 -99.48(17) . . . . ?
B1 C2 B5 C1 -32.42(15) . . . . ?
MN1 C2 B5 C1 97.71(14) . . . . ?
C1 C2 B5 B6 136.27(17) . . . . ?
B2 C2 B5 B6 36.79(17) . . . . ?
B1 C2 B5 B6 103.85(18) . . . . ?
MN1 C2 B5 B6 -126.02(16) . . . . ?
C1 C2 B5 B10 97.23(17) . . . . ?
B6 C2 B5 B10 -39.03(16) . . . . ?
B2 C2 B5 B10 -2.2(2) . . . . ?
B1 C2 B5 B10 64.8(2) . . . . ?
MN1 C2 B5 B10 -165.05(13) . . . . ?
C1 C2 B5 B7 35.03(14) . . . . ?
B6 C2 B5 B7 -101.23(17) . . . . ?
B2 C2 B5 B7 -64.4(2) . . . . ?
B1 C2 B5 B7 2.6(2) . . . . ?
MN1 C2 B5 B7 132.75(13) . . . . ?
C1 C2 B6 B2 101.59(17) . . . . ?
B5 C2 B6 B2 141.02(18) . . . . ?
B1 C2 B6 B2 36.53(17) . . . . ?
MN1 C2 B6 B2 -119.68(19) . . . . ?
C1 C2 B6 B5 -39.42(15) . . . . ?
B2 C2 B6 B5 -141.02(18) . . . . ?
B1 C2 B6 B5 -104.49(18) . . . . ?
MN1 C2 B6 B5 99.30(19) . . . . ?
C1 C2 B6 B9 62.61(19) . . . . ?
B2 C2 B6 B9 -38.98(16) . . . . ?
B5 C2 B6 B9 102.04(19) . . . . ?
B1 C2 B6 B9 -2.5(2) . . . . ?
MN1 C2 B6 B9 -158.66(15) . . . . ?
C1 C2 B6 B10 -0.5(2) . . . . ?
B2 C2 B6 B10 -102.12(18) . . . . ?
B5 C2 B6 B10 38.90(16) . . . . ?
B1 C2 B6 B10 -65.6(2) . . . . ?
MN1 C2 B6 B10 138.20(16) . . . . ?
B1 B2 B6 C2 -34.85(16) . . . . ?
B9 B2 B6 C2 -135.97(18) . . . . ?
B4 B2 B6 C2 -98.56(17) . . . . ?
C2 B2 B6 B5 34.75(16) . . . . ?
B1 B2 B6 B5 -0.1(2) . . . . ?
B9 B2 B6 B5 -101.2(2) . . . . ?
B4 B2 B6 B5 -63.8(2) . . . . ?
C2 B2 B6 B9 135.97(18) . . . . ?
B1 B2 B6 B9 101.12(19) . . . . ?
B4 B2 B6 B9 37.40(16) . . . . ?
C2 B2 B6 B10 98.58(17) . . . . ?
B1 B2 B6 B10 63.7(2) . . . . ?
B9 B2 B6 B10 -37.38(16) . . . . ?
B4 B2 B6 B10 0.0(2) . . . . ?
C1 B5 B6 C2 37.10(14) . . . . ?
B10 B5 B6 C2 136.08(17) . . . . ?
B7 B5 B6 C2 98.62(17) . . . . ?
C1 B5 B6 B2 2.4(2) . . . . ?
C2 B5 B6 B2 -34.67(16) . . . . ?
B10 B5 B6 B2 101.42(19) . . . . ?
B7 B5 B6 B2 63.9(2) . . . . ?
C1 B5 B6 B9 -61.4(2) . . . . ?
C2 B5 B6 B9 -98.52(18) . . . . ?
B10 B5 B6 B9 37.56(17) . . . . ?
B7 B5 B6 B9 0.1(2) . . . . ?
C1 B5 B6 B10 -98.98(18) . . . . ?
C2 B5 B6 B10 -136.08(17) . . . . ?
B7 B5 B6 B10 -37.47(16) . . . . ?
C3 C1 B7 B8 151.78(18) . . . . ?
C2 C1 B7 B8 -64.5(2) . . . . ?
B5 C1 B7 B8 -102.48(18) . . . . ?
B1 C1 B7 B8 3.9(2) . . . . ?
B3 C1 B7 B8 40.39(17) . . . . ?
C3 C1 B7 B10 -145.41(18) . . . . ?
C2 C1 B7 B10 -1.7(2) . . . . ?
B5 C1 B7 B10 -39.67(15) . . . . ?
B1 C1 B7 B10 66.7(2) . . . . ?
B3 C1 B7 B10 103.20(18) . . . . ?
C3 C1 B7 B3 111.4(2) . . . . ?
C2 C1 B7 B3 -104.90(17) . . . . ?
B5 C1 B7 B3 -142.87(16) . . . . ?
B1 C1 B7 B3 -36.50(17) . . . . ?
C3 C1 B7 B5 -105.7(2) . . . . ?
C2 C1 B7 B5 37.97(15) . . . . ?
B1 C1 B7 B5 106.37(18) . . . . ?
B3 C1 B7 B5 142.87(16) . . . . ?
B8 B3 B7 C1 133.54(18) . . . . ?
B4 B3 B7 C1 95.86(18) . . . . ?
B1 B3 B7 C1 32.77(15) . . . . ?
C1 B3 B7 B8 -133.54(18) . . . . ?
B4 B3 B7 B8 -37.67(17) . . . . ?
B1 B3 B7 B8 -100.77(19) . . . . ?
C1 B3 B7 B10 -95.73(18) . . . . ?
B8 B3 B7 B10 37.80(17) . . . . ?
B4 B3 B7 B10 0.1(2) . . . . ?
B1 B3 B7 B10 -63.0(2) . . . . ?
C1 B3 B7 B5 -32.40(14) . . . . ?
B8 B3 B7 B5 101.14(18) . . . . ?
B4 B3 B7 B5 63.5(2) . . . . ?
B1 B3 B7 B5 0.4(2) . . . . ?
C2 B5 B7 C1 -34.50(14) . . . . ?
B6 B5 B7 C1 -96.37(17) . . . . ?
B10 B5 B7 C1 -134.34(17) . . . . ?
C1 B5 B7 B8 96.04(18) . . . . ?
C2 B5 B7 B8 61.5(2) . . . . ?
B6 B5 B7 B8 -0.3(2) . . . . ?
B10 B5 B7 B8 -38.30(17) . . . . ?
C1 B5 B7 B10 134.34(17) . . . . ?
C2 B5 B7 B10 99.84(17) . . . . ?
B6 B5 B7 B10 37.97(16) . . . . ?
C1 B5 B7 B3 32.75(15) . . . . ?
C2 B5 B7 B3 -1.8(2) . . . . ?
B6 B5 B7 B3 -63.6(2) . . . . ?
B10 B5 B7 B3 -101.59(18) . . . . ?
C1 B7 B8 B3 -39.78(16) . . . . ?
B10 B7 B8 B3 -138.16(19) . . . . ?
B5 B7 B8 B3 -100.18(18) . . . . ?
C1 B7 B8 B9 60.8(2) . . . . ?
B10 B7 B8 B9 -37.53(18) . . . . ?
B3 B7 B8 B9 100.6(2) . . . . ?
B5 B7 B8 B9 0.4(2) . . . . ?
C1 B7 B8 B10 98.37(18) . . . . ?
B3 B7 B8 B10 138.16(19) . . . . ?
B5 B7 B8 B10 37.98(16) . . . . ?
C1 B7 B8 B4 -2.6(2) . . . . ?
B10 B7 B8 B4 -101.0(2) . . . . ?
B3 B7 B8 B4 37.16(17) . . . . ?
B5 B7 B8 B4 -63.0(2) . . . . ?
C1 B3 B8 B7 39.91(16) . . . . ?
B4 B3 B8 B7 138.31(18) . . . . ?
B1 B3 B8 B7 100.68(18) . . . . ?
C1 B3 B8 B9 -61.1(2) . . . . ?
B4 B3 B8 B9 37.30(17) . . . . ?
B7 B3 B8 B9 -101.01(19) . . . . ?
B1 B3 B8 B9 -0.3(2) . . . . ?
C1 B3 B8 B10 2.6(2) . . . . ?
B4 B3 B8 B10 101.0(2) . . . . ?
B7 B3 B8 B10 -37.26(17) . . . . ?
B1 B3 B8 B10 63.4(2) . . . . ?
C1 B3 B8 B4 -98.40(18) . . . . ?
B7 B3 B8 B4 -138.31(18) . . . . ?
B1 B3 B8 B4 -37.62(16) . . . . ?
B1 B4 B8 B7 0.7(2) . . . . ?
B3 B4 B8 B7 -37.41(17) . . . . ?
B2 B4 B8 B7 63.2(2) . . . . ?
B9 B4 B8 B7 100.8(2) . . . . ?
B1 B4 B8 B3 38.10(17) . . . . ?
B2 B4 B8 B3 100.62(18) . . . . ?
B9 B4 B8 B3 138.23(18) . . . . ?
B1 B4 B8 B9 -100.14(19) . . . . ?
B3 B4 B8 B9 -138.23(18) . . . . ?
B2 B4 B8 B9 -37.61(16) . . . . ?
B1 B4 B8 B10 -62.5(2) . . . . ?
B3 B4 B8 B10 -100.58(18) . . . . ?
B2 B4 B8 B10 0.0(2) . . . . ?
B9 B4 B8 B10 37.65(16) . . . . ?
B7 B8 B9 B2 -62.9(2) . . . . ?
B3 B8 B9 B2 0.8(2) . . . . ?
B10 B8 B9 B2 -100.18(19) . . . . ?
B4 B8 B9 B2 37.92(16) . . . . ?
B7 B8 B9 B6 -0.4(2) . . . . ?
B3 B8 B9 B6 63.3(2) . . . . ?
B10 B8 B9 B6 -37.64(17) . . . . ?
B4 B8 B9 B6 100.47(19) . . . . ?
B7 B8 B9 B4 -100.86(19) . . . . ?
B3 B8 B9 B4 -37.17(16) . . . . ?
B10 B8 B9 B4 -138.11(18) . . . . ?
B7 B8 B9 B10 37.25(17) . . . . ?
B3 B8 B9 B10 100.94(19) . . . . ?
B4 B8 B9 B10 138.11(18) . . . . ?
C2 B2 B9 B8 61.9(2) . . . . ?
B1 B2 B9 B8 -0.9(2) . . . . ?
B6 B2 B9 B8 100.36(18) . . . . ?
B4 B2 B9 B8 -38.06(17) . . . . ?
C2 B2 B9 B6 -38.45(15) . . . . ?
B1 B2 B9 B6 -101.27(18) . . . . ?
B4 B2 B9 B6 -138.42(17) . . . . ?
C2 B2 B9 B4 99.97(17) . . . . ?
B1 B2 B9 B4 37.15(16) . . . . ?
B6 B2 B9 B4 138.42(17) . . . . ?
C2 B2 B9 B10 -1.5(2) . . . . ?
B1 B2 B9 B10 -64.3(2) . . . . ?
B6 B2 B9 B10 36.95(17) . . . . ?
B4 B2 B9 B10 -101.5(2) . . . . ?
C2 B6 B9 B8 -62.3(2) . . . . ?
B2 B6 B9 B8 -100.78(19) . . . . ?
B5 B6 B9 B8 0.2(2) . . . . ?
B10 B6 B9 B8 37.72(17) . . . . ?
C2 B6 B9 B2 38.47(15) . . . . ?
B5 B6 B9 B2 100.96(18) . . . . ?
B10 B6 B9 B2 138.49(18) . . . . ?
C2 B6 B9 B4 1.4(2) . . . . ?
B2 B6 B9 B4 -37.09(17) . . . . ?
B5 B6 B9 B4 63.9(2) . . . . ?
B10 B6 B9 B4 101.40(19) . . . . ?
C2 B6 B9 B10 -100.03(18) . . . . ?
B2 B6 B9 B10 -138.49(18) . . . . ?
B5 B6 B9 B10 -37.53(17) . . . . ?
B1 B4 B9 B8 100.98(19) . . . . ?
B3 B4 B9 B8 37.03(16) . . . . ?
B2 B4 B9 B8 137.59(17) . . . . ?
B1 B4 B9 B2 -36.61(16) . . . . ?
B3 B4 B9 B2 -100.55(18) . . . . ?
B8 B4 B9 B2 -137.59(17) . . . . ?
B1 B4 B9 B6 0.1(2) . . . . ?
B3 B4 B9 B6 -63.8(2) . . . . ?
B2 B4 B9 B6 36.72(16) . . . . ?
B8 B4 B9 B6 -100.87(19) . . . . ?
B1 B4 B9 B10 63.4(2) . . . . ?
B3 B4 B9 B10 -0.5(2) . . . . ?
B2 B4 B9 B10 100.02(19) . . . . ?
B8 B4 B9 B10 -37.56(17) . . . . ?
C1 B7 B10 B5 38.65(14) . . . . ?
B8 B7 B10 B5 137.46(18) . . . . ?
B3 B7 B10 B5 99.96(18) . . . . ?
C1 B7 B10 B6 1.3(2) . . . . ?
B8 B7 B10 B6 100.10(19) . . . . ?
B3 B7 B10 B6 62.6(2) . . . . ?
B5 B7 B10 B6 -37.37(16) . . . . ?
C1 B7 B10 B8 -98.81(18) . . . . ?
B3 B7 B10 B8 -37.50(17) . . . . ?
B5 B7 B10 B8 -137.46(18) . . . . ?
C1 B7 B10 B9 -61.8(2) . . . . ?
B8 B7 B10 B9 37.04(17) . . . . ?
B3 B7 B10 B9 -0.5(2) . . . . ?
B5 B7 B10 B9 -100.42(19) . . . . ?
C1 B5 B10 B7 -39.31(15) . . . . ?
C2 B5 B10 B7 -99.43(17) . . . . ?
B6 B5 B10 B7 -137.70(18) . . . . ?
C1 B5 B10 B6 98.39(17) . . . . ?
C2 B5 B10 B6 38.27(15) . . . . ?
B7 B5 B10 B6 137.70(18) . . . . ?
C1 B5 B10 B8 -1.5(2) . . . . ?
C2 B5 B10 B8 -61.6(2) . . . . ?
B6 B5 B10 B8 -99.90(19) . . . . ?
B7 B5 B10 B8 37.81(16) . . . . ?
C1 B5 B10 B9 61.3(2) . . . . ?
C2 B5 B10 B9 1.2(2) . . . . ?
B6 B5 B10 B9 -37.08(17) . . . . ?
B7 B5 B10 B9 100.6(2) . . . . ?
C2 B6 B10 B7 -0.5(2) . . . . ?
B2 B6 B10 B7 -62.9(2) . . . . ?
B5 B6 B10 B7 38.00(16) . . . . ?
B9 B6 B10 B7 -100.24(19) . . . . ?
C2 B6 B10 B5 -38.51(15) . . . . ?
B2 B6 B10 B5 -100.85(18) . . . . ?
B9 B6 B10 B5 -138.23(18) . . . . ?
C2 B6 B10 B8 62.4(2) . . . . ?
B2 B6 B10 B8 0.0(2) . . . . ?
B5 B6 B10 B8 100.86(18) . . . . ?
B9 B6 B10 B8 -37.38(16) . . . . ?
C2 B6 B10 B9 99.73(18) . . . . ?
B2 B6 B10 B9 37.38(16) . . . . ?
B5 B6 B10 B9 138.23(18) . . . . ?
B3 B8 B10 B7 37.51(17) . . . . ?
B9 B8 B10 B7 138.19(19) . . . . ?
B4 B8 B10 B7 100.68(19) . . . . ?
B7 B8 B10 B5 -38.25(16) . . . . ?
B3 B8 B10 B5 -0.7(2) . . . . ?
B9 B8 B10 B5 99.94(19) . . . . ?
B4 B8 B10 B5 62.4(2) . . . . ?
B7 B8 B10 B6 -100.71(18) . . . . ?
B3 B8 B10 B6 -63.2(2) . . . . ?
B9 B8 B10 B6 37.48(16) . . . . ?
B4 B8 B10 B6 0.0(2) . . . . ?
B7 B8 B10 B9 -138.19(19) . . . . ?
B3 B8 B10 B9 -100.7(2) . . . . ?
B4 B8 B10 B9 -37.51(17) . . . . ?
B8 B9 B10 B7 -37.08(17) . . . . ?
B2 B9 B10 B7 64.1(2) . . . . ?
B6 B9 B10 B7 100.70(19) . . . . ?
B4 B9 B10 B7 0.6(2) . . . . ?
B8 B9 B10 B5 -100.94(19) . . . . ?
B2 B9 B10 B5 0.2(2) . . . . ?
B6 B9 B10 B5 36.83(17) . . . . ?
B4 B9 B10 B5 -63.3(2) . . . . ?
B8 B9 B10 B6 -137.77(18) . . . . ?
B2 B9 B10 B6 -36.64(17) . . . . ?
B4 B9 B10 B6 -100.09(19) . . . . ?
B2 B9 B10 B8 101.1(2) . . . . ?
B6 B9 B10 B8 137.77(18) . . . . ?
B4 B9 B10 B8 37.69(17) . . . . ?
N2 C3 N1 C4 3.3(3) . . . . ?
C1 C3 N1 C4 -174.12(17) . . . . ?
N2 C3 N1 MN1 175.34(18) . . . . ?
C1 C3 N1 MN1 -2.1(2) . . . . ?
C5 C4 N1 C3 79.1(2) . . . . ?
C6 C4 N1 C3 -158.3(2) . . . . ?
C5 C4 N1 MN1 -92.62(18) . . . . ?
C6 C4 N1 MN1 29.9(2) . . . . ?
N1 C3 N2 C7 22.0(4) . . . . ?
C1 C3 N2 C7 -160.4(2) . . . . ?
C9 C7 N2 C3 64.6(3) . . . . ?
C8 C7 N2 C3 -173.6(2) . . . . ?
C12 C13 O1 C10 9.2(3) . . . . ?
C12 C13 O1 MN2 -172.5(2) . . . . ?
C11 C10 O1 C13 14.6(3) . . . . ?
C11 C10 O1 MN2 -163.58(17) . . . . ?
C15 C14 O2 C17 25.7(4) . . . . ?
C15 C14 O2 MN2 -141.8(3) . . . . ?
C16 C17 O2 C14 -25.1(4) . . . . ?
C16 C17 O2 MN2 142.3(3) . . . . ?
C19 C18 O3 C20 91(4) . . . 3_576 ?
C19 C18 O3 C19 40.3(18) . . . 3_576 ?
C19 C18 O3 C21 23.1(13) . . . . ?
C20 C21 O3 C20 -34.4(17) . . . 3_576 ?
C20 C21 O3 C19 -88(4) . . . 3_576 ?
C20 C21 O3 C19 -54(3) 3_576 . . 3_576 ?
C20 C21 O3 C18 -20.1(12) . . . . ?
C20 C21 O3 C18 14.3(13) 3_576 . . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.053

