# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_molan125_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 B F2 N4'
_chemical_formula_weight         362.19

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.4160(6)
_cell_length_b                   18.8213(11)
_cell_length_c                   9.2633(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.539(2)
_cell_angle_gamma                90.00
_cell_volume                     1779.30(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      5.797
_cell_measurement_theta_max      55.824

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9680
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49978
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.00
_reflns_number_total             4282
_reflns_number_gt                3564
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.7967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4282
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.06709(7) 0.23795(4) 1.10691(7) 0.02234(17) Uani 1 1 d . . .
F2 F -0.15026(6) 0.31513(4) 0.92168(8) 0.02103(16) Uani 1 1 d . . .
N1 N -0.14199(9) 0.18936(5) 0.86528(10) 0.0159(2) Uani 1 1 d . . .
N2 N -0.07159(9) 0.13420(5) 0.84417(10) 0.0168(2) Uani 1 1 d . . .
N3 N 0.12336(9) 0.20317(5) 0.89571(10) 0.0165(2) Uani 1 1 d . . .
N4 N 0.05693(9) 0.25967(5) 0.91815(10) 0.0157(2) Uani 1 1 d . . .
C1 C -0.27711(11) 0.18529(6) 0.79476(13) 0.0175(2) Uani 1 1 d . . .
C2 C -0.36977(12) 0.22125(6) 0.85633(14) 0.0215(3) Uani 1 1 d . . .
H2 H -0.3436 0.2483 0.9439 0.026 Uiso 1 1 calc R . .
C3 C -0.50125(12) 0.21720(7) 0.78806(16) 0.0262(3) Uani 1 1 d . . .
H3 H -0.5651 0.2420 0.8287 0.031 Uiso 1 1 calc R . .
C4 C -0.53973(12) 0.17729(7) 0.66129(16) 0.0284(3) Uani 1 1 d . . .
H4 H -0.6297 0.1746 0.6154 0.034 Uiso 1 1 calc R . .
C5 C -0.44685(13) 0.14121(7) 0.60137(15) 0.0270(3) Uani 1 1 d . . .
H5 H -0.4736 0.1134 0.5150 0.032 Uiso 1 1 calc R . .
C6 C -0.31474(12) 0.14542(6) 0.66692(13) 0.0211(2) Uani 1 1 d . . .
H6 H -0.2510 0.1213 0.6248 0.025 Uiso 1 1 calc R . .
C7 C 0.05968(11) 0.14075(6) 0.87888(12) 0.0164(2) Uani 1 1 d . . .
C8 C 0.13893(11) 0.07616(6) 0.87070(12) 0.0169(2) Uani 1 1 d . . .
C9 C 0.08081(12) 0.00910(6) 0.85176(13) 0.0194(2) Uani 1 1 d . . .
H9 H -0.0108 0.0043 0.8468 0.023 Uiso 1 1 calc R . .
C10 C 0.15641(12) -0.05076(6) 0.84008(13) 0.0211(2) Uani 1 1 d . . .
H10 H 0.1156 -0.0961 0.8277 0.025 Uiso 1 1 calc R . .
C11 C 0.29072(12) -0.04547(6) 0.84621(13) 0.0204(2) Uani 1 1 d . . .
C12 C 0.34808(12) 0.02176(7) 0.86605(13) 0.0213(2) Uani 1 1 d . . .
H12 H 0.4396 0.0265 0.8707 0.026 Uiso 1 1 calc R . .
C13 C 0.27390(12) 0.08166(6) 0.87912(13) 0.0198(2) Uani 1 1 d . . .
H13 H 0.3152 0.1268 0.8939 0.024 Uiso 1 1 calc R . .
C14 C 0.37233(13) -0.11002(7) 0.83008(15) 0.0275(3) Uani 1 1 d . . .
H14A H 0.3191 -0.1529 0.8305 0.041 Uiso 1 1 calc R . .
H14B H 0.4478 -0.1119 0.9123 0.041 Uiso 1 1 calc R . .
H14C H 0.4031 -0.1072 0.7370 0.041 Uiso 1 1 calc R . .
C15 C 0.11919(11) 0.32548(6) 0.89800(12) 0.0169(2) Uani 1 1 d . . .
C16 C 0.19540(11) 0.33091(6) 0.79088(13) 0.0197(2) Uani 1 1 d . . .
H16 H 0.2034 0.2917 0.7288 0.024 Uiso 1 1 calc R . .
C17 C 0.25937(12) 0.39415(7) 0.77601(15) 0.0248(3) Uani 1 1 d . . .
H17 H 0.3115 0.3984 0.7033 0.030 Uiso 1 1 calc R . .
C18 C 0.24759(13) 0.45135(7) 0.86693(16) 0.0277(3) Uani 1 1 d . . .
H18 H 0.2927 0.4944 0.8570 0.033 Uiso 1 1 calc R . .
C19 C 0.17036(13) 0.44596(7) 0.97218(15) 0.0260(3) Uani 1 1 d . . .
H19 H 0.1622 0.4854 1.0338 0.031 Uiso 1 1 calc R . .
C20 C 0.10490(12) 0.38308(6) 0.98773(13) 0.0205(2) Uani 1 1 d . . .
H20 H 0.0509 0.3794 1.0588 0.025 Uiso 1 1 calc R . .
B1 B -0.08009(13) 0.25407(7) 0.95910(14) 0.0169(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.3824(15) . ?
F2 B1 1.3687(14) . ?
N1 N2 1.3080(13) . ?
N1 C1 1.4303(14) . ?
N1 B1 1.5589(16) . ?
N2 C7 1.3462(15) . ?
N3 N4 1.3078(13) . ?
N3 C7 1.3428(15) . ?
N4 C15 1.4276(14) . ?
N4 B1 1.5520(16) . ?
C1 C6 1.3905(17) . ?
C1 C2 1.3911(17) . ?
C2 C3 1.3909(17) . ?
C3 C4 1.384(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.3907(17) . ?
C7 C8 1.4799(15) . ?
C8 C9 1.3956(16) . ?
C8 C13 1.3962(16) . ?
C9 C10 1.3911(17) . ?
C10 C11 1.3922(18) . ?
C11 C12 1.3958(17) . ?
C11 C14 1.5072(16) . ?
C12 C13 1.3856(17) . ?
C15 C20 1.3920(16) . ?
C15 C16 1.3930(17) . ?
C16 C17 1.3843(17) . ?
C17 C18 1.3873(19) . ?
C18 C19 1.386(2) . ?
C19 C20 1.3876(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 114.78(9) . . ?
N2 N1 B1 121.45(9) . . ?
C1 N1 B1 123.77(9) . . ?
N1 N2 C7 117.69(10) . . ?
N4 N3 C7 117.72(9) . . ?
N3 N4 C15 114.59(9) . . ?
N3 N4 B1 121.69(9) . . ?
C15 N4 B1 123.70(9) . . ?
C6 C1 C2 120.75(11) . . ?
C6 C1 N1 120.12(10) . . ?
C2 C1 N1 119.13(11) . . ?
C3 C2 C1 119.18(12) . . ?
C4 C3 C2 120.48(12) . . ?
C3 C4 C5 119.93(12) . . ?
C4 C5 C6 120.42(12) . . ?
C1 C6 C5 119.23(12) . . ?
N3 C7 N2 124.21(10) . . ?
N3 C7 C8 117.20(10) . . ?
N2 C7 C8 117.58(10) . . ?
C9 C8 C13 118.73(11) . . ?
C9 C8 C7 121.13(10) . . ?
C13 C8 C7 120.13(10) . . ?
C10 C9 C8 120.28(11) . . ?
C9 C10 C11 121.25(11) . . ?
C10 C11 C12 118.05(11) . . ?
C10 C11 C14 121.36(11) . . ?
C12 C11 C14 120.58(11) . . ?
C13 C12 C11 121.18(11) . . ?
C12 C13 C8 120.51(11) . . ?
C20 C15 C16 120.83(11) . . ?
C20 C15 N4 119.48(10) . . ?
C16 C15 N4 119.68(10) . . ?
C17 C16 C15 119.21(11) . . ?
C16 C17 C18 120.27(12) . . ?
C19 C18 C17 120.29(12) . . ?
C18 C19 C20 120.12(12) . . ?
C19 C20 C15 119.26(12) . . ?
F2 B1 F1 112.13(10) . . ?
F2 B1 N4 110.59(10) . . ?
F1 B1 N4 110.14(10) . . ?
F2 B1 N1 111.99(10) . . ?
F1 B1 N1 109.17(10) . . ?
N4 B1 N1 102.40(9) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 995403'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mo_molan138b_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.25 H33.47 B Co F2 N4 O0.81'
_chemical_formula_weight         609.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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                   12.2031(7)
_cell_length_b                   17.4363(9)
_cell_length_c                   14.4788(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.446(2)
_cell_angle_gamma                90
_cell_volume                     3054.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105601
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6775
_reflns_number_gt                5657
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0775P)²+1.5759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6775
_refine_ls_number_parameters     455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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
Co1_1 Co 0.86073(2) 0.37632(2) 0.38449(2) 0.03621(11) Uani 1 1 d . . . . .
C1_1 C 1.0222(2) 0.36869(19) 0.4381(2) 0.0637(7) Uani 1 1 d . . . . .
H1_1 H 1.0531 0.3736 0.5053 0.076 Uiso 1 1 calc R U . . .
C2_1 C 1.0056(2) 0.42927(17) 0.3723(2) 0.0660(8) Uani 1 1 d . . . . .
H2_1 H 1.0228 0.4847 0.3846 0.079 Uiso 1 1 calc R U . . .
C3_1 C 0.9598(2) 0.39721(18) 0.2866(2) 0.0578(7) Uani 1 1 d . . . . .
H3_1 H 0.9386 0.4261 0.2273 0.069 Uiso 1 1 calc R U . . .
C4_1 C 0.9482(2) 0.31829(16) 0.29855(19) 0.0546(6) Uani 1 1 d . . . . .
H4_1 H 0.9175 0.2810 0.2494 0.066 Uiso 1 1 calc R U . . .
C5_1 C 0.9865(2) 0.30038(16) 0.3915(2) 0.0558(7) Uani 1 1 d . . . . .
H5_1 H 0.9873 0.2481 0.4201 0.067 Uiso 1 1 calc R U . . .
C6_1 C 0.7195(10) 0.4423(8) 0.3578(11) 0.047(3) Uani 0.541(15) 1 d G . P A 1
H6_1 H 0.7104 0.4910 0.3212 0.057 Uiso 0.541(15) 1 calc R U P A 1
C7_1 C 0.6963(11) 0.3686(9) 0.3253(7) 0.050(2) Uani 0.541(15) 1 d . . P A 1
H7_1 H 0.6714 0.3551 0.2588 0.060 Uiso 0.541(15) 1 calc R U P A 1
C8_1 C 0.7157(7) 0.3146(5) 0.3989(8) 0.0507(19) Uani 0.541(15) 1 d . . P A 1
H8_1 H 0.7055 0.2578 0.3941 0.061 Uiso 0.541(15) 1 calc R U P A 1
C9_1 C 0.7536(13) 0.3559(7) 0.4783(10) 0.046(3) Uani 0.541(15) 1 d . . P A 1
H9_1 H 0.7750 0.3327 0.5412 0.055 Uiso 0.541(15) 1 calc R U P A 1
C10_1 C 0.7579(7) 0.4341(6) 0.4592(6) 0.0465(19) Uani 0.541(15) 1 d . . P A 1
H10_1 H 0.7782 0.4764 0.5049 0.056 Uiso 0.541(15) 1 calc R U P A 1
C16_1 C 0.7259(19) 0.4324(14) 0.3515(18) 0.086(8) Uani 0.459(15) 1 d G . P A 2
H16_1 H 0.7086 0.4621 0.2923 0.104 Uiso 0.459(15) 1 calc R U P A 2
C17_1 C 0.7038(11) 0.3539(10) 0.3596(13) 0.062(4) Uani 0.459(15) 1 d . . P A 2
H17_1 H 0.6662 0.3193 0.3102 0.075 Uiso 0.459(15) 1 calc R U P A 2
C18_1 C 0.7417(17) 0.3346(11) 0.4528(14) 0.064(6) Uani 0.459(15) 1 d . . P A 2
H18_1 H 0.7393 0.2831 0.4829 0.077 Uiso 0.459(15) 1 calc R U P A 2
C19_1 C 0.7826(10) 0.4035(12) 0.4947(7) 0.071(4) Uani 0.459(15) 1 d . . P A 2
H19_1 H 0.8195 0.4082 0.5603 0.085 Uiso 0.459(15) 1 calc R U P A 2
C110_1 C 0.7712(9) 0.4627(7) 0.4309(11) 0.066(3) Uani 0.459(15) 1 d . . P A 2
H110_1 H 0.7951 0.5171 0.4420 0.080 Uiso 0.459(15) 1 calc R U P A 2
N3_2 N 0.24281(13) 0.26940(10) 0.64239(11) 0.0316(3) Uani 1 1 d . . . . .
N4_2 N 0.19402(14) 0.31486(9) 0.70149(11) 0.0319(3) Uani 1 1 d . . . . .
N2_2 N 0.07119(13) 0.20438(9) 0.59198(11) 0.0301(3) Uani 1 1 d . . . . .
N1_2 N 0.01663(13) 0.24808(9) 0.64924(11) 0.0314(3) Uani 1 1 d . . . . .
B1_2 B 0.06964(18) 0.31415(13) 0.70897(15) 0.0315(4) Uani 1 1 d . . . . .
F2_2 F 0.02215(11) 0.38455(7) 0.67702(9) 0.0433(3) Uani 1 1 d . . . . .
F1_2 F 0.05176(10) 0.30451(8) 0.80171(8) 0.0427(3) Uani 1 1 d . . . . .
C7_2 C 0.17888(15) 0.21858(11) 0.59251(12) 0.0284(4) Uani 1 1 d . . . . .
C9_2 C 0.17836(16) 0.11829(11) 0.46784(14) 0.0316(4) Uani 1 1 d . . . . .
H9_2 H 0.1002 0.1151 0.4643 0.038 Uiso 1 1 calc R U . . .
C8_2 C 0.23642(15) 0.16991(11) 0.52912(12) 0.0283(4) Uani 1 1 d . . . . .
C12_2 C 0.40497(18) 0.12768(13) 0.47328(17) 0.0418(5) Uani 1 1 d . . . . .
H12_2 H 0.4828 0.1320 0.4751 0.050 Uiso 1 1 calc R U . . .
C15_2 C 0.26720(18) 0.36728(11) 0.75088(13) 0.0342(4) Uani 1 1 d . . . . .
C16_2 C 0.37669(18) 0.37458(12) 0.73287(16) 0.0401(5) Uani 1 1 d . . . . .
H16_2 H 0.4026 0.3444 0.6855 0.048 Uiso 1 1 calc R U . . .
C6_2 C -0.14552(17) 0.17290(12) 0.58545(15) 0.0376(4) Uani 1 1 d . . . . .
H6_2 H -0.1016 0.1447 0.5478 0.045 Uiso 1 1 calc R U . . .
C11_2 C 0.34789(17) 0.07466(11) 0.41404(14) 0.0343(4) Uani 1 1 d . . . . .
C1_2 C -0.09688(16) 0.23019(11) 0.64515(14) 0.0332(4) Uani 1 1 d . . . . .
C10_2 C 0.23388(17) 0.07138(12) 0.41184(14) 0.0351(4) Uani 1 1 d . . . . .
H10_2 H 0.1928 0.0361 0.3710 0.042 Uiso 1 1 calc R U . . .
C5_2 C -0.25746(19) 0.15712(15) 0.58109(17) 0.0466(5) Uani 1 1 d . . . . .
H5_2 H -0.2894 0.1182 0.5402 0.056 Uiso 1 1 calc R U . . .
C13_2 C 0.35052(17) 0.17446(13) 0.52998(15) 0.0403(5) Uani 1 1 d . . . . .
H13_2 H 0.3917 0.2102 0.5701 0.048 Uiso 1 1 calc R U . . .
C17_2 C 0.4477(2) 0.42594(14) 0.78419(19) 0.0511(6) Uani 1 1 d . . . . .
H17_2 H 0.5223 0.4296 0.7721 0.061 Uiso 1 1 calc R U . . .
C18_2 C 0.4122(2) 0.47148(15) 0.85195(18) 0.0573(7) Uani 1 1 d . . . . .
H18_2 H 0.4614 0.5063 0.8867 0.069 Uiso 1 1 calc R U . . .
C4_2 C -0.32348(19) 0.19709(16) 0.63541(18) 0.0509(6) Uani 1 1 d . . . . .
H4_2 H -0.4001 0.1860 0.6320 0.061 Uiso 1 1 calc R U . . .
C2_2 C -0.16410(18) 0.27023(14) 0.70029(16) 0.0440(5) Uani 1 1 d . . . . .
H2_2 H -0.1328 0.3090 0.7416 0.053 Uiso 1 1 calc R U . . .
C20_2 C 0.2309(2) 0.41431(14) 0.81970(16) 0.0475(5) Uani 1 1 d . . . . .
H20_2 H 0.1567 0.4109 0.8327 0.057 Uiso 1 1 calc R U . . .
C3_2 C -0.27557(19) 0.25371(15) 0.69504(18) 0.0512(6) Uani 1 1 d . . . . .
H3_2 H -0.3200 0.2815 0.7327 0.061 Uiso 1 1 calc R U . . .
C14_2 C 0.4085(2) 0.02287(13) 0.35414(17) 0.0450(5) Uani 1 1 d . . . . .
H14A_2 H 0.4352 0.0531 0.3045 0.068 Uiso 1 1 calc R U . . .
H14B_2 H 0.3583 -0.0172 0.3265 0.068 Uiso 1 1 calc R U . . .
H14C_2 H 0.4714 -0.0009 0.3926 0.068 Uiso 1 1 calc R U . . .
C19_2 C 0.3030(3) 0.46549(15) 0.86845(17) 0.0573(7) Uani 1 1 d . . . . .
H19_2 H 0.2772 0.4973 0.9143 0.069 Uiso 1 1 calc R U . . .
O1_3 O 0.2621(2) 0.43148(16) 0.3989(2) 0.0747(10) Uani 0.810(6) 1 d . . P . .
C1_3 C 0.3054(4) 0.3599(2) 0.4315(3) 0.0732(12) Uani 0.810(6) 1 d . . P C .
H1A_3 H 0.2666 0.3175 0.3953 0.088 Uiso 0.810(6) 1 calc R U P . .
H1B_3 H 0.2965 0.3530 0.4980 0.088 Uiso 0.810(6) 1 calc R U P . .
C2_3 C 0.4215(4) 0.3604(3) 0.4195(5) 0.109(2) Uani 0.810(6) 1 d . . P . .
H2A_3 H 0.4436 0.3110 0.3938 0.130 Uiso 0.810(6) 1 calc R U P C .
H2B_3 H 0.4683 0.3701 0.4795 0.130 Uiso 0.810(6) 1 calc R U P . .
C3_3 C 0.4312(5) 0.4236(4) 0.3533(6) 0.140(3) Uani 0.810(6) 1 d . . P C .
H3A_3 H 0.5047 0.4481 0.3664 0.168 Uiso 0.810(6) 1 calc R U P B 5
H3B_3 H 0.4225 0.4037 0.2887 0.168 Uiso 0.810(6) 1 calc R U P B 5
C4_3 C 0.3462(11) 0.4782(7) 0.3638(10) 0.040(3) Uani 0.292(18) 1 d . . P C 5
H4A_3 H 0.3178 0.5021 0.3035 0.048 Uiso 0.292(18) 1 calc R U P C 5
H4B_3 H 0.3733 0.5188 0.4088 0.048 Uiso 0.292(18) 1 calc R U P C 5
C4A_3 C 0.3272(7) 0.4529(10) 0.3329(7) 0.072(3) Uani 0.521(18) 1 d . . P C 6
H4C_3 H 0.2938 0.4342 0.2710 0.087 Uiso 0.521(18) 1 calc R U P C 6
H4D_3 H 0.3311 0.5096 0.3303 0.087 Uiso 0.521(18) 1 calc R U P C 6


_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
Co1_1 C16_1 1.92(2) . ?
Co1_1 C17_1 1.942(13) . ?
Co1_1 C18_1 1.997(19) . ?
Co1_1 C3_1 2.012(2) . ?
Co1_1 C4_1 2.014(2) . ?
Co1_1 C19_1 2.018(8) . ?
Co1_1 C5_1 2.019(2) . ?
Co1_1 C2_1 2.023(3) . ?
Co1_1 C110_1 2.026(9) . ?
Co1_1 C1_1 2.027(3) . ?
Co1_1 C10_1 2.028(6) . ?
Co1_1 C9_1 2.035(14) . ?
C1_1 C5_1 1.410(4) . ?
C1_1 C2_1 1.420(4) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.409(4) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.396(4) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C5_1 1.401(4) . ?
C4_1 H4_1 1.0000 . ?
C5_1 H5_1 1.0000 . ?
C6_1 C7_1 1.39(2) . ?
C6_1 C10_1 1.49(2) . ?
C6_1 H6_1 1.0000 . ?
C7_1 C8_1 1.418(11) . ?
C7_1 H7_1 1.0000 . ?
C8_1 C9_1 1.385(12) . ?
C8_1 H8_1 1.0000 . ?
C9_1 C10_1 1.394(13) . ?
C9_1 H9_1 1.0000 . ?
C10_1 H10_1 1.0000 . ?
C16_1 C110_1 1.32(3) . ?
C16_1 C17_1 1.40(3) . ?
C16_1 H16_1 1.0000 . ?
C17_1 C18_1 1.41(2) . ?
C17_1 H17_1 1.0000 . ?
C18_1 C19_1 1.408(16) . ?
C18_1 H18_1 1.0000 . ?
C19_1 C110_1 1.380(13) . ?
C19_1 H19_1 1.0000 . ?
C110_1 H110_1 1.0000 . ?
N3_2 C7_2 1.330(2) . ?
N3_2 N4_2 1.359(2) . ?
N4_2 C15_2 1.407(2) . ?
N4_2 B1_2 1.536(3) . ?
N2_2 C7_2 1.336(2) . ?
N2_2 N1_2 1.362(2) . ?
N1_2 C1_2 1.414(2) . ?
N1_2 B1_2 1.533(3) . ?
B1_2 F1_2 1.398(2) . ?
B1_2 F2_2 1.410(3) . ?
C7_2 C8_2 1.491(2) . ?
C9_2 C10_2 1.388(3) . ?
C9_2 C8_2 1.391(3) . ?
C9_2 H9_2 0.9500 . ?
C8_2 C13_2 1.393(3) . ?
C12_2 C11_2 1.386(3) . ?
C12_2 C13_2 1.386(3) . ?
C12_2 H12_2 0.9500 . ?
C15_2 C16_2 1.400(3) . ?
C15_2 C20_2 1.406(3) . ?
C16_2 C17_2 1.393(3) . ?
C16_2 H16_2 0.9500 . ?
C6_2 C5_2 1.387(3) . ?
C6_2 C1_2 1.401(3) . ?
C6_2 H6_2 0.9500 . ?
C11_2 C10_2 1.389(3) . ?
C11_2 C14_2 1.510(3) . ?
C1_2 C2_2 1.403(3) . ?
C10_2 H10_2 0.9500 . ?
C5_2 C4_2 1.385(3) . ?
C5_2 H5_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C17_2 C18_2 1.375(4) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.389(4) . ?
C18_2 H18_2 0.9500 . ?
C4_2 C3_2 1.390(4) . ?
C4_2 H4_2 0.9500 . ?
C2_2 C3_2 1.383(3) . ?
C2_2 H2_2 0.9500 . ?
C20_2 C19_2 1.381(3) . ?
C20_2 H20_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C19_2 H19_2 0.9500 . ?
O1_3 C4A_3 1.371(8) . ?
O1_3 C1_3 1.413(5) . ?
O1_3 C4_3 1.452(13) . ?
C1_3 C2_3 1.450(6) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 C3_3 1.476(7) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4A_3 1.364(10) . ?
C3_3 C4_3 1.430(14) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C4A_3 H4C_3 0.9900 . ?
C4A_3 H4D_3 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16_1 Co1_1 C17_1 42.6(8) . . ?
C16_1 Co1_1 C18_1 69.8(8) . . ?
C17_1 Co1_1 C18_1 41.9(6) . . ?
C16_1 Co1_1 C3_1 107.8(6) . . ?
C17_1 Co1_1 C3_1 125.0(5) . . ?
C18_1 Co1_1 C3_1 163.1(6) . . ?
C16_1 Co1_1 C4_1 127.4(8) . . ?
C17_1 Co1_1 C4_1 111.9(5) . . ?
C18_1 Co1_1 C4_1 126.9(6) . . ?
C3_1 Co1_1 C4_1 40.59(12) . . ?
C16_1 Co1_1 C19_1 66.4(7) . . ?
C17_1 Co1_1 C19_1 68.8(6) . . ?
C18_1 Co1_1 C19_1 41.1(5) . . ?
C3_1 Co1_1 C19_1 154.6(6) . . ?
C4_1 Co1_1 C19_1 161.6(5) . . ?
C16_1 Co1_1 C5_1 165.3(9) . . ?
C17_1 Co1_1 C5_1 127.0(5) . . ?
C18_1 Co1_1 C5_1 109.5(6) . . ?
C3_1 Co1_1 C5_1 68.42(11) . . ?
C4_1 Co1_1 C5_1 40.66(11) . . ?
C19_1 Co1_1 C5_1 123.2(4) . . ?
C16_1 Co1_1 C2_1 118.5(7) . . ?
C17_1 Co1_1 C2_1 158.1(6) . . ?
C18_1 Co1_1 C2_1 155.5(6) . . ?
C3_1 Co1_1 C2_1 40.88(13) . . ?
C4_1 Co1_1 C2_1 68.65(12) . . ?
C19_1 Co1_1 C2_1 118.0(6) . . ?
C5_1 Co1_1 C2_1 68.69(12) . . ?
C16_1 Co1_1 C110_1 39.0(8) . . ?
C17_1 Co1_1 C110_1 69.5(6) . . ?
C18_1 Co1_1 C110_1 69.4(6) . . ?
C3_1 Co1_1 C110_1 119.9(5) . . ?
C4_1 Co1_1 C110_1 158.5(5) . . ?
C19_1 Co1_1 C110_1 39.9(4) . . ?
C5_1 Co1_1 C110_1 155.5(4) . . ?
C2_1 Co1_1 C110_1 101.8(4) . . ?
C16_1 Co1_1 C1_1 152.6(9) . . ?
C17_1 Co1_1 C1_1 160.8(5) . . ?
C18_1 Co1_1 C1_1 121.3(6) . . ?
C3_1 Co1_1 C1_1 68.84(12) . . ?
C4_1 Co1_1 C1_1 68.71(12) . . ?
C19_1 Co1_1 C1_1 104.3(4) . . ?
C5_1 Co1_1 C1_1 40.80(12) . . ?
C2_1 Co1_1 C1_1 41.06(12) . . ?
C110_1 Co1_1 C1_1 117.5(4) . . ?
C3_1 Co1_1 C10_1 139.1(3) . . ?
C4_1 Co1_1 C10_1 173.4(3) . . ?
C5_1 Co1_1 C10_1 144.9(3) . . ?
C2_1 Co1_1 C10_1 115.4(3) . . ?
C1_1 Co1_1 C10_1 117.8(3) . . ?
C3_1 Co1_1 C9_1 177.0(4) . . ?
C4_1 Co1_1 C9_1 139.7(4) . . ?
C5_1 Co1_1 C9_1 113.7(4) . . ?
C2_1 Co1_1 C9_1 141.5(4) . . ?
C1_1 Co1_1 C9_1 114.2(4) . . ?
C10_1 Co1_1 C9_1 40.1(4) . . ?
C5_1 C1_1 C2_1 107.4(3) . . ?
C5_1 C1_1 Co1_1 69.33(15) . . ?
C2_1 C1_1 Co1_1 69.32(16) . . ?
C5_1 C1_1 H1_1 126.3 . . ?
C2_1 C1_1 H1_1 126.3 . . ?
Co1_1 C1_1 H1_1 126.3 . . ?
C3_1 C2_1 C1_1 107.6(3) . . ?
C3_1 C2_1 Co1_1 69.16(15) . . ?
C1_1 C2_1 Co1_1 69.62(16) . . ?
C3_1 C2_1 H2_1 126.2 . . ?
C1_1 C2_1 H2_1 126.2 . . ?
Co1_1 C2_1 H2_1 126.2 . . ?
C4_1 C3_1 C2_1 108.4(2) . . ?
C4_1 C3_1 Co1_1 69.78(14) . . ?
C2_1 C3_1 Co1_1 69.96(16) . . ?
C4_1 C3_1 H3_1 125.8 . . ?
C2_1 C3_1 H3_1 125.8 . . ?
Co1_1 C3_1 H3_1 125.8 . . ?
C3_1 C4_1 C5_1 108.2(3) . . ?
C3_1 C4_1 Co1_1 69.63(15) . . ?
C5_1 C4_1 Co1_1 69.88(15) . . ?
C3_1 C4_1 H4_1 125.9 . . ?
C5_1 C4_1 H4_1 125.9 . . ?
Co1_1 C4_1 H4_1 125.9 . . ?
C4_1 C5_1 C1_1 108.4(2) . . ?
C4_1 C5_1 Co1_1 69.46(15) . . ?
C1_1 C5_1 Co1_1 69.88(16) . . ?
C4_1 C5_1 H5_1 125.8 . . ?
C1_1 C5_1 H5_1 125.8 . . ?
Co1_1 C5_1 H5_1 125.8 . . ?
C7_1 C6_1 C10_1 105.7(11) . . ?
C7_1 C6_1 Co1_1 71.1(8) . . ?
C10_1 C6_1 Co1_1 67.3(6) . . ?
C7_1 C6_1 H6_1 127.2 . . ?
C10_1 C6_1 H6_1 127.2 . . ?
Co1_1 C6_1 H6_1 127.2 . . ?
C6_1 C7_1 C8_1 110.7(11) . . ?
C6_1 C7_1 Co1_1 69.9(8) . . ?
C8_1 C7_1 Co1_1 71.1(6) . . ?
C6_1 C7_1 H7_1 124.6 . . ?
C8_1 C7_1 H7_1 124.6 . . ?
Co1_1 C7_1 H7_1 124.6 . . ?
C9_1 C8_1 C7_1 106.5(10) . . ?
C9_1 C8_1 Co1_1 67.7(8) . . ?
C7_1 C8_1 Co1_1 69.3(7) . . ?
C9_1 C8_1 H8_1 126.8 . . ?
C7_1 C8_1 H8_1 126.8 . . ?
Co1_1 C8_1 H8_1 126.8 . . ?
C8_1 C9_1 C10_1 111.2(11) . . ?
C8_1 C9_1 Co1_1 73.2(8) . . ?
C10_1 C9_1 Co1_1 69.7(6) . . ?
C8_1 C9_1 H9_1 124.4 . . ?
C10_1 C9_1 H9_1 124.4 . . ?
Co1_1 C9_1 H9_1 124.4 . . ?
C9_1 C10_1 C6_1 106.0(9) . . ?
C9_1 C10_1 Co1_1 70.2(6) . . ?
C6_1 C10_1 Co1_1 70.1(6) . . ?
C9_1 C10_1 H10_1 127.0 . . ?
C6_1 C10_1 H10_1 127.0 . . ?
Co1_1 C10_1 H10_1 127.0 . . ?
C110_1 C16_1 C17_1 112.4(15) . . ?
C110_1 C16_1 Co1_1 74.9(11) . . ?
C17_1 C16_1 Co1_1 69.6(10) . . ?
C110_1 C16_1 H16_1 123.8 . . ?
C17_1 C16_1 H16_1 123.8 . . ?
Co1_1 C16_1 H16_1 123.8 . . ?
C16_1 C17_1 C18_1 105.7(15) . . ?
C16_1 C17_1 Co1_1 67.9(11) . . ?
C18_1 C17_1 Co1_1 71.2(9) . . ?
C16_1 C17_1 H17_1 127.1 . . ?
C18_1 C17_1 H17_1 127.1 . . ?
Co1_1 C17_1 H17_1 127.1 . . ?
C19_1 C18_1 C17_1 105.2(14) . . ?
C19_1 C18_1 Co1_1 70.3(8) . . ?
C17_1 C18_1 Co1_1 67.0(9) . . ?
C19_1 C18_1 H18_1 127.4 . . ?
C17_1 C18_1 H18_1 127.4 . . ?
Co1_1 C18_1 H18_1 127.4 . . ?
C110_1 C19_1 C18_1 110.5(14) . . ?
C110_1 C19_1 Co1_1 70.3(6) . . ?
C18_1 C19_1 Co1_1 68.7(9) . . ?
C110_1 C19_1 H19_1 124.7 . . ?
C18_1 C19_1 H19_1 124.7 . . ?
Co1_1 C19_1 H19_1 124.7 . . ?
C16_1 C110_1 C19_1 106.1(13) . . ?
C16_1 C110_1 Co1_1 66.2(10) . . ?
C19_1 C110_1 Co1_1 69.8(6) . . ?
C16_1 C110_1 H110_1 126.9 . . ?
C19_1 C110_1 H110_1 126.9 . . ?
Co1_1 C110_1 H110_1 126.9 . . ?
C7_2 N3_2 N4_2 117.16(15) . . ?
N3_2 N4_2 C15_2 113.45(16) . . ?
N3_2 N4_2 B1_2 123.87(15) . . ?
C15_2 N4_2 B1_2 122.52(16) . . ?
C7_2 N2_2 N1_2 116.80(15) . . ?
N2_2 N1_2 C1_2 113.88(15) . . ?
N2_2 N1_2 B1_2 124.08(15) . . ?
C1_2 N1_2 B1_2 121.95(15) . . ?
F1_2 B1_2 F2_2 108.14(16) . . ?
F1_2 B1_2 N1_2 110.15(16) . . ?
F2_2 B1_2 N1_2 110.11(16) . . ?
F1_2 B1_2 N4_2 110.33(17) . . ?
F2_2 B1_2 N4_2 109.75(16) . . ?
N1_2 B1_2 N4_2 108.36(15) . . ?
N3_2 C7_2 N2_2 129.32(17) . . ?
N3_2 C7_2 C8_2 115.06(16) . . ?
N2_2 C7_2 C8_2 115.61(16) . . ?
C10_2 C9_2 C8_2 120.44(18) . . ?
C10_2 C9_2 H9_2 119.8 . . ?
C8_2 C9_2 H9_2 119.8 . . ?
C9_2 C8_2 C13_2 117.92(17) . . ?
C9_2 C8_2 C7_2 121.28(16) . . ?
C13_2 C8_2 C7_2 120.80(17) . . ?
C11_2 C12_2 C13_2 121.20(19) . . ?
C11_2 C12_2 H12_2 119.4 . . ?
C13_2 C12_2 H12_2 119.4 . . ?
C16_2 C15_2 C20_2 118.35(19) . . ?
C16_2 C15_2 N4_2 121.52(18) . . ?
C20_2 C15_2 N4_2 120.1(2) . . ?
C17_2 C16_2 C15_2 120.2(2) . . ?
C17_2 C16_2 H16_2 119.9 . . ?
C15_2 C16_2 H16_2 119.9 . . ?
C5_2 C6_2 C1_2 120.4(2) . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C1_2 C6_2 H6_2 119.8 . . ?
C12_2 C11_2 C10_2 117.59(18) . . ?
C12_2 C11_2 C14_2 120.66(19) . . ?
C10_2 C11_2 C14_2 121.75(19) . . ?
C6_2 C1_2 C2_2 118.27(18) . . ?
C6_2 C1_2 N1_2 121.16(17) . . ?
C2_2 C1_2 N1_2 120.56(18) . . ?
C9_2 C10_2 C11_2 121.72(19) . . ?
C9_2 C10_2 H10_2 119.1 . . ?
C11_2 C10_2 H10_2 119.1 . . ?
C4_2 C5_2 C6_2 121.1(2) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C12_2 C13_2 C8_2 121.09(19) . . ?
C12_2 C13_2 H13_2 119.5 . . ?
C8_2 C13_2 H13_2 119.5 . . ?
C18_2 C17_2 C16_2 121.3(2) . . ?
C18_2 C17_2 H17_2 119.3 . . ?
C16_2 C17_2 H17_2 119.3 . . ?
C17_2 C18_2 C19_2 118.5(2) . . ?
C17_2 C18_2 H18_2 120.7 . . ?
C19_2 C18_2 H18_2 120.7 . . ?
C5_2 C4_2 C3_2 118.8(2) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C3_2 C2_2 C1_2 120.6(2) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C19_2 C20_2 C15_2 120.1(2) . . ?
C19_2 C20_2 H20_2 120.0 . . ?
C15_2 C20_2 H20_2 120.0 . . ?
C2_2 C3_2 C4_2 120.9(2) . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C11_2 C14_2 H14A_2 109.5 . . ?
C11_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C11_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C20_2 C19_2 C18_2 121.5(2) . . ?
C20_2 C19_2 H19_2 119.3 . . ?
C18_2 C19_2 H19_2 119.3 . . ?
C4A_3 O1_3 C1_3 104.4(6) . . ?
C1_3 O1_3 C4_3 111.2(6) . . ?
O1_3 C1_3 C2_3 106.4(3) . . ?
O1_3 C1_3 H1A_3 110.4 . . ?
C2_3 C1_3 H1A_3 110.4 . . ?
O1_3 C1_3 H1B_3 110.4 . . ?
C2_3 C1_3 H1B_3 110.4 . . ?
H1A_3 C1_3 H1B_3 108.6 . . ?
C1_3 C2_3 C3_3 104.1(4) . . ?
C1_3 C2_3 H2A_3 110.9 . . ?
C3_3 C2_3 H2A_3 110.9 . . ?
C1_3 C2_3 H2B_3 110.9 . . ?
C3_3 C2_3 H2B_3 110.9 . . ?
H2A_3 C2_3 H2B_3 108.9 . . ?
C4A_3 C3_3 C2_3 105.7(6) . . ?
C4_3 C3_3 C2_3 107.9(7) . . ?
C4_3 C3_3 H3A_3 110.1 . . ?
C2_3 C3_3 H3A_3 110.1 . . ?
C4_3 C3_3 H3B_3 110.1 . . ?
C2_3 C3_3 H3B_3 110.1 . . ?
H3A_3 C3_3 H3B_3 108.4 . . ?
C3_3 C4_3 O1_3 102.7(8) . . ?
C3_3 C4_3 H4A_3 111.2 . . ?
O1_3 C4_3 H4A_3 111.2 . . ?
C3_3 C4_3 H4B_3 111.2 . . ?
O1_3 C4_3 H4B_3 111.2 . . ?
H4A_3 C4_3 H4B_3 109.1 . . ?
C3_3 C4A_3 O1_3 110.7(6) . . ?
C3_3 C4A_3 H4C_3 109.5 . . ?
O1_3 C4A_3 H4C_3 109.5 . . ?
C3_3 C4A_3 H4D_3 109.5 . . ?
O1_3 C4A_3 H4D_3 109.5 . . ?
H4C_3 C4A_3 H4D_3 108.1 . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 995404'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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data_mo_molan157b_0m

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H32 B2 F16 N8 Zn'
_chemical_formula_weight         1063.76

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   28.1225(14)
_cell_length_b                   20.6482(10)
_cell_length_c                   15.3728(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.868(2)
_cell_angle_gamma                90
_cell_volume                     8906.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      5.878
_cell_measurement_theta_max      52.737

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             4288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            285779
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20514
_reflns_number_gt                15776
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0422P)²+16.6289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20514
_refine_ls_number_parameters     1353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Zn1_1 Zn 0.47816(2) 0.37355(2) 0.74010(2) 0.01376(7) Uani 1 1 d . . . . .
N1_1 N 0.47428(8) 0.46454(10) 0.68414(14) 0.0149(4) Uani 1 1 d . . . . .
N2_1 N 0.43263(8) 0.48358(10) 0.65859(14) 0.0156(5) Uani 1 1 d . . . . .
N3_1 N 0.40526(8) 0.38460(11) 0.70821(14) 0.0156(5) Uani 1 1 d . . . . .
N4_1 N 0.37673(8) 0.33480(11) 0.72086(15) 0.0180(5) Uani 1 1 d . . . . .
N5_1 N 0.49544(8) 0.38526(10) 0.87198(14) 0.0145(4) Uani 1 1 d . . . . .
N6_1 N 0.53127(8) 0.35381(10) 0.90332(14) 0.0140(4) Uani 1 1 d . . . . .
N7_1 N 0.54268(8) 0.32200(10) 0.76062(14) 0.0145(4) Uani 1 1 d . . . . .
N8_1 N 0.56006(8) 0.29429(11) 0.69230(14) 0.0163(5) Uani 1 1 d . . . . .
C1_1 C 0.51163(10) 0.50941(13) 0.67363(17) 0.0173(5) Uani 1 1 d . . . . .
C2_1 C 0.55609(10) 0.49351(14) 0.71300(18) 0.0221(6) Uani 1 1 d . . . . .
H2_1 H 0.5604 0.4536 0.7433 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.59397(11) 0.53548(15) 0.70819(19) 0.0268(7) Uani 1 1 d . . . . .
H3_1 H 0.6243 0.5248 0.7355 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.58756(11) 0.59356(14) 0.6632(2) 0.0276(7) Uani 1 1 d . . . . .
H4_1 H 0.6134 0.6229 0.6602 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.54343(12) 0.60845(15) 0.6227(2) 0.0345(8) Uani 1 1 d . . . . .
H5_1 H 0.5394 0.6481 0.5916 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.50534(11) 0.56689(14) 0.6267(2) 0.0281(7) Uani 1 1 d . . . . .
H6_1 H 0.4753 0.5772 0.5979 0.034 Uiso 1 1 calc R U . . .
C7_1 C 0.39532(9) 0.44022(13) 0.66923(16) 0.0158(5) Uani 1 1 d . . . . .
C8_1 C 0.34845(10) 0.46556(12) 0.63375(18) 0.0175(5) Uani 1 1 d . . . . .
C9_1 C 0.34087(10) 0.48074(13) 0.54611(19) 0.0215(6) Uani 1 1 d . . . . .
C10_1 C 0.29683(12) 0.50128(14) 0.5105(2) 0.0292(7) Uani 1 1 d . . . . .
C11_1 C 0.25983(11) 0.50756(14) 0.5634(2) 0.0310(7) Uani 1 1 d . . . . .
C12_1 C 0.26660(10) 0.49533(14) 0.6511(2) 0.0283(7) Uani 1 1 d . . . . .
C13_1 C 0.31101(10) 0.47601(13) 0.68577(19) 0.0219(6) Uani 1 1 d . . . . .
C14_1 C 0.32966(10) 0.33114(13) 0.67843(17) 0.0171(5) Uani 1 1 d . . . . .
C15_1 C 0.28984(10) 0.33251(14) 0.72815(19) 0.0222(6) Uani 1 1 d . . . . .
C16_1 C 0.24527(10) 0.33280(14) 0.6836(2) 0.0273(7) Uani 1 1 d . . . . .
H16_1 H 0.2177 0.3347 0.7161 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.23948(11) 0.33038(14) 0.5938(2) 0.0268(7) Uani 1 1 d . . . . .
C18_1 C 0.27982(11) 0.32425(14) 0.54739(19) 0.0243(6) Uani 1 1 d . . . . .
H18_1 H 0.2761 0.3202 0.4858 0.029 Uiso 1 1 calc R U . . .
C19_1 C 0.32539(10) 0.32391(13) 0.58772(18) 0.0195(6) Uani 1 1 d . . . . .
C20_1 C 0.29427(13) 0.33468(17) 0.8262(2) 0.0347(8) Uani 1 1 d . . . . .
H20A_1 H 0.2674 0.3590 0.8473 0.052 Uiso 1 1 calc R U . . .
H20B_1 H 0.3242 0.3560 0.8458 0.052 Uiso 1 1 calc R U . . .
H20C_1 H 0.2941 0.2905 0.8493 0.052 Uiso 1 1 calc R U . . .
C21_1 C 0.19061(12) 0.33501(17) 0.5470(3) 0.0435(10) Uani 1 1 d . . . . .
H21A_1 H 0.1883 0.3042 0.4983 0.065 Uiso 1 1 calc R U . . .
H21B_1 H 0.1855 0.3791 0.5245 0.065 Uiso 1 1 calc R U . . .
H21C_1 H 0.1663 0.3247 0.5876 0.065 Uiso 1 1 calc R U . . .
C22_1 C 0.36837(11) 0.31491(15) 0.53575(19) 0.0257(6) Uani 1 1 d . . . . .
H22A_1 H 0.3581 0.3010 0.4765 0.039 Uiso 1 1 calc R U . . .
H22B_1 H 0.3893 0.2819 0.5637 0.039 Uiso 1 1 calc R U . . .
H22C_1 H 0.3857 0.3560 0.5332 0.039 Uiso 1 1 calc R U . . .
C23_1 C 0.46787(9) 0.41528(13) 0.93487(17) 0.0162(5) Uani 1 1 d . . . . .
C24_1 C 0.46284(9) 0.38666(13) 1.01564(17) 0.0175(5) Uani 1 1 d . . . . .
H24_1 H 0.4779 0.3465 1.0301 0.021 Uiso 1 1 calc R U . . .
C25_1 C 0.43558(10) 0.41753(14) 1.07451(18) 0.0224(6) Uani 1 1 d . . . . .
H25_1 H 0.4323 0.3989 1.1303 0.027 Uiso 1 1 calc R U . . .
C26_1 C 0.41302(11) 0.47560(14) 1.05255(19) 0.0242(6) Uani 1 1 d . . . . .
H26_1 H 0.3943 0.4965 1.0934 0.029 Uiso 1 1 calc R U . . .
C27_1 C 0.41762(11) 0.50311(15) 0.9718(2) 0.0266(7) Uani 1 1 d . . . . .
H27_1 H 0.4021 0.5429 0.9572 0.032 Uiso 1 1 calc R U . . .
C28_1 C 0.44484(11) 0.47280(14) 0.91174(18) 0.0219(6) Uani 1 1 d . . . . .
H28_1 H 0.4477 0.4911 0.8556 0.026 Uiso 1 1 calc R U . . .
C29_1 C 0.55744(9) 0.31973(12) 0.84327(17) 0.0139(5) Uani 1 1 d . . . . .
C30_1 C 0.59820(9) 0.28447(12) 0.88782(16) 0.0141(5) Uani 1 1 d . . . . .
C31_1 C 0.59901(10) 0.21787(13) 0.89575(17) 0.0184(6) Uani 1 1 d . . . . .
C32_1 C 0.63647(11) 0.18550(14) 0.93898(19) 0.0249(6) Uani 1 1 d . . . . .
C33_1 C 0.67318(10) 0.22043(16) 0.97922(19) 0.0263(7) Uani 1 1 d . . . . .
C34_1 C 0.67274(10) 0.28712(15) 0.97661(18) 0.0230(6) Uani 1 1 d . . . . .
C35_1 C 0.63545(9) 0.31806(13) 0.93122(17) 0.0165(5) Uani 1 1 d . . . . .
C36_1 C 0.60365(10) 0.25707(13) 0.70006(17) 0.0167(5) Uani 1 1 d . . . . .
C37_1 C 0.60077(10) 0.18947(13) 0.69259(17) 0.0197(6) Uani 1 1 d . . . . .
C38_1 C 0.64318(11) 0.15462(14) 0.70224(18) 0.0224(6) Uani 1 1 d . . . . .
H38_1 H 0.6421 0.1088 0.6977 0.027 Uiso 1 1 calc R U . . .
C39_1 C 0.68697(10) 0.18482(15) 0.71835(19) 0.0239(6) Uani 1 1 d . . . . .
C40_1 C 0.68852(10) 0.25199(15) 0.72211(19) 0.0242(6) Uani 1 1 d . . . . .
H40_1 H 0.7185 0.2730 0.7318 0.029 Uiso 1 1 calc R U . . .
C41_1 C 0.64708(10) 0.28948(14) 0.71202(18) 0.0192(6) Uani 1 1 d . . . . .
C42_1 C 0.55456(11) 0.15346(14) 0.6761(2) 0.0249(6) Uani 1 1 d . . . . .
H42A_1 H 0.5556 0.1134 0.7104 0.037 Uiso 1 1 calc R U . . .
H42B_1 H 0.5498 0.1429 0.6140 0.037 Uiso 1 1 calc R U . . .
H42C_1 H 0.5282 0.1806 0.6933 0.037 Uiso 1 1 calc R U . . .
C43_1 C 0.73197(12) 0.14500(17) 0.7321(3) 0.0372(8) Uani 1 1 d . . . . .
H43A_1 H 0.7598 0.1733 0.7291 0.056 Uiso 1 1 calc R U . . .
H43B_1 H 0.7325 0.1118 0.6866 0.056 Uiso 1 1 calc R U . . .
H43C_1 H 0.7328 0.1241 0.7894 0.056 Uiso 1 1 calc R U . . .
C44_1 C 0.65021(11) 0.36225(14) 0.7135(2) 0.0253(6) Uani 1 1 d . . . . .
H44A_1 H 0.6838 0.3754 0.7187 0.038 Uiso 1 1 calc R U . . .
H44B_1 H 0.6340 0.3790 0.7633 0.038 Uiso 1 1 calc R U . . .
H44C_1 H 0.6349 0.3797 0.6593 0.038 Uiso 1 1 calc R U . . .
B1_1 B 0.39995(14) 0.2744(2) 0.7710(3) 0.0464(12) Uani 1 1 d . . . . .
B2_1 B 0.53569(12) 0.31239(16) 0.5996(2) 0.0216(7) Uani 1 1 d . . . . .
F1_1 F 0.37621(7) 0.47437(9) 0.49273(11) 0.0309(4) Uani 1 1 d . . . . .
F2_1 F 0.29060(8) 0.51374(10) 0.42509(13) 0.0447(5) Uani 1 1 d . . . . .
F3_1 F 0.21676(7) 0.52558(10) 0.52931(16) 0.0483(6) Uani 1 1 d . . . . .
F4_1 F 0.23027(6) 0.50162(10) 0.70248(15) 0.0427(5) Uani 1 1 d . . . . .
F5_1 F 0.31772(6) 0.46743(9) 0.77189(11) 0.0298(4) Uani 1 1 d . . . . .
F6_1 F 0.56201(6) 0.18360(8) 0.86116(11) 0.0247(4) Uani 1 1 d . . . . .
F7_1 F 0.63682(7) 0.12081(8) 0.94254(13) 0.0388(5) Uani 1 1 d . . . . .
F8_1 F 0.70974(7) 0.18941(11) 1.02120(12) 0.0424(5) Uani 1 1 d . . . . .
F9_1 F 0.70846(6) 0.32121(10) 1.01648(11) 0.0330(4) Uani 1 1 d . . . . .
F10_1 F 0.63591(6) 0.38317(8) 0.92878(11) 0.0235(4) Uani 1 1 d . . . . .
F11_1 F 0.44767(6) 0.27798(9) 0.76745(15) 0.0404(5) Uani 1 1 d . . . . .
F12_1 F 0.39776(13) 0.2933(3) 0.8673(2) 0.0501(17) Uani 0.608(10) 1 d . . P A 1
F13_1 F 0.37491(13) 0.22483(19) 0.7573(4) 0.054(2) Uani 0.608(10) 1 d . . P A 1
F112_1 F 0.3784(3) 0.2495(4) 0.8280(6) 0.060(4) Uani 0.392(10) 1 d . . P A 2
F113_1 F 0.3984(3) 0.2206(2) 0.6961(5) 0.053(3) Uani 0.392(10) 1 d . . P A 2
F14_1 F 0.48877(6) 0.33268(9) 0.61379(10) 0.0273(4) Uani 1 1 d . . . . .
F15_1 F 0.53485(6) 0.25894(8) 0.54725(11) 0.0287(4) Uani 1 1 d . . . . .
F16_1 F 0.56002(7) 0.36239(9) 0.56479(11) 0.0341(4) Uani 1 1 d . . . . .
Zn2_2 Zn 0.03314(2) 0.36598(2) 0.21668(2) 0.01626(8) Uani 1 1 d . . . . .
N9_2 N 0.03198(8) 0.46046(11) 0.17130(14) 0.0161(5) Uani 1 1 d . . . . .
N10_2 N 0.07158(8) 0.48235(11) 0.14859(14) 0.0175(5) Uani 1 1 d . . . . .
N11_2 N 0.10407(8) 0.38196(11) 0.19061(14) 0.0179(5) Uani 1 1 d . . . . .
N12_2 N 0.13435(8) 0.33356(11) 0.20386(15) 0.0198(5) Uani 1 1 d . . . . .
N13_2 N 0.01824(9) 0.37498(11) 0.34552(15) 0.0210(5) Uani 1 1 d . . . . .
N14_2 N -0.02074(10) 0.34998(13) 0.36641(15) 0.0284(6) Uani 1 1 d . . . . .
N15_2 N -0.03221(8) 0.31764(10) 0.22154(14) 0.0173(5) Uani 1 1 d . . . . .
N16_2 N -0.05001(8) 0.29027(11) 0.14908(14) 0.0188(5) Uani 1 1 d . . . . .
C1_2 C -0.00621(10) 0.50581(13) 0.16840(17) 0.0171(5) Uani 1 1 d . . . . .
C2_2 C -0.04648(11) 0.48875(15) 0.2108(2) 0.0273(7) Uani 1 1 d . . . . .
H2_2 H -0.0486 0.4471 0.2365 0.033 Uiso 1 1 calc R U . . .
C3_2 C -0.08349(12) 0.53236(16) 0.2156(2) 0.0324(7) Uani 1 1 d . . . . .
H3_2 H -0.1109 0.5209 0.2449 0.039 Uiso 1 1 calc R U . . .
C4_2 C -0.08048(11) 0.59275(15) 0.1775(2) 0.0264(7) Uani 1 1 d . . . . .
H4_2 H -0.1054 0.6233 0.1823 0.032 Uiso 1 1 calc R U . . .
C5_2 C -0.04137(10) 0.60865(14) 0.1326(2) 0.0248(6) Uani 1 1 d . . . . .
H5_2 H -0.0402 0.6496 0.1048 0.030 Uiso 1 1 calc R U . . .
C6_2 C -0.00389(10) 0.56594(14) 0.12753(19) 0.0222(6) Uani 1 1 d . . . . .
H6_2 H 0.0230 0.5773 0.0967 0.027 Uiso 1 1 calc R U . . .
C7_2 C 0.11016(10) 0.43962(13) 0.15620(17) 0.0171(5) Uani 1 1 d . . . . .
C8_2 C 0.15487(10) 0.46891(13) 0.12841(18) 0.0188(6) Uani 1 1 d . . . . .
C9_2 C 0.15941(11) 0.48925(14) 0.0436(2) 0.0233(6) Uani 1 1 d . . . . .
C10_2 C 0.20179(12) 0.51275(15) 0.0164(2) 0.0334(8) Uani 1 1 d . . . . .
C11_2 C 0.24071(12) 0.51793(15) 0.0759(3) 0.0404(9) Uani 1 1 d . . . . .
C12_2 C 0.23658(11) 0.50150(15) 0.1615(3) 0.0353(8) Uani 1 1 d . . . . .
C13_2 C 0.19400(11) 0.47794(14) 0.1871(2) 0.0264(7) Uani 1 1 d . . . . .
C14_2 C 0.18038(10) 0.33341(12) 0.16716(17) 0.0162(5) Uani 1 1 d . . . . .
C15_2 C 0.18168(9) 0.33150(12) 0.07629(17) 0.0165(5) Uani 1 1 d . . . . .
C16_2 C 0.22622(10) 0.33598(13) 0.04222(18) 0.0202(6) Uani 1 1 d . . . . .
H16_2 H 0.2280 0.3360 -0.0193 0.024 Uiso 1 1 calc R U . . .
C17_2 C 0.26822(10) 0.34044(14) 0.0951(2) 0.0233(6) Uani 1 1 d . . . . .
C18_2 C 0.26507(10) 0.33725(14) 0.1843(2) 0.0249(6) Uani 1 1 d . . . . .
H18_2 H 0.2936 0.3376 0.2210 0.030 Uiso 1 1 calc R U . . .
C19_2 C 0.22162(10) 0.33357(14) 0.22248(18) 0.0221(6) Uani 1 1 d . . . . .
C20_2 C 0.13709(10) 0.32360(14) 0.01725(18) 0.0215(6) Uani 1 1 d . . . . .
H20A_2 H 0.1457 0.3113 -0.0412 0.032 Uiso 1 1 calc R U . . .
H20B_2 H 0.1195 0.3646 0.0141 0.032 Uiso 1 1 calc R U . . .
H20C_2 H 0.1170 0.2898 0.0405 0.032 Uiso 1 1 calc R U . . .
C21_2 C 0.31573(11) 0.34845(17) 0.0565(3) 0.0368(8) Uani 1 1 d . . . . .
H21A_2 H 0.3414 0.3410 0.1017 0.055 Uiso 1 1 calc R U . . .
H21B_2 H 0.3183 0.3925 0.0334 0.055 Uiso 1 1 calc R U . . .
H21C_2 H 0.3184 0.3171 0.0092 0.055 Uiso 1 1 calc R U . . .
C22_2 C 0.22114(13) 0.33074(18) 0.3200(2) 0.0365(8) Uani 1 1 d . . . . .
H22A_2 H 0.2490 0.3538 0.3464 0.055 Uiso 1 1 calc R U . . .
H22B_2 H 0.2221 0.2854 0.3390 0.055 Uiso 1 1 calc R U . . .
H22C_2 H 0.1920 0.3512 0.3383 0.055 Uiso 1 1 calc R U . . .
C23_2 C 0.04975(17) 0.3991(2) 0.4162(2) 0.0157(17) Uani 0.502(4) 1 d G . P B 1
C24_2 C 0.0772(2) 0.4531(2) 0.3993(2) 0.0185(19) Uani 0.502(4) 1 d G . P B 1
H24_2 H 0.0777 0.4693 0.3416 0.022 Uiso 0.502(4) 1 calc R U P B 1
C25_2 C 0.10397(19) 0.4833(2) 0.4670(3) 0.018(2) Uani 0.502(4) 1 d G . P B 1
H25_2 H 0.1227 0.5201 0.4556 0.022 Uiso 0.502(4) 1 calc R U P B 1
C26_2 C 0.10326(15) 0.4595(2) 0.5515(3) 0.0255(14) Uani 0.502(4) 1 d G . P B 1
H26_2 H 0.1216 0.4801 0.5978 0.031 Uiso 0.502(4) 1 calc R U P B 1
C27_2 C 0.07580(14) 0.4055(2) 0.56834(19) 0.0267(14) Uani 0.502(4) 1 d G . P B
1
H27_2 H 0.0753 0.3893 0.6261 0.032 Uiso 0.502(4) 1 calc R U P B 1
C28_2 C 0.04905(14) 0.37531(18) 0.5006(2) 0.0211(13) Uani 0.502(4) 1 d G . P B
1
H28_2 H 0.0303 0.3384 0.5121 0.025 Uiso 0.502(4) 1 calc R U P B 1
C123_2 C 0.0171(2) 0.4499(3) 0.4738(4) 0.0320(16) Uani 0.498(4) 1 d . . P B 2
H123_2 H -0.0157 0.4428 0.4811 0.038 Uiso 0.498(4) 1 calc R U P B 2
C124_2 C 0.0439(3) 0.4906(4) 0.5297(5) 0.046(2) Uani 0.498(4) 1 d . . P B 2
H124_2 H 0.0294 0.5115 0.5762 0.056 Uiso 0.498(4) 1 calc R U P B 2
C125_2 C 0.0915(3) 0.5008(4) 0.5178(6) 0.0350(18) Uani 0.498(4) 1 d . . P B 2
H125_2 H 0.1094 0.5292 0.5559 0.042 Uiso 0.498(4) 1 calc R U P B 2
C126_2 C 0.0874(3) 0.4308(4) 0.3950(5) 0.0183(17) Uani 0.498(4) 1 d . . P B 2
H126_2 H 0.1015 0.4106 0.3476 0.022 Uiso 0.498(4) 1 calc R U P B 2
C127_2 C 0.0391(2) 0.4204(3) 0.4082(4) 0.0125(15) Uani 0.498(4) 1 d . . P B 2
C128_2 C 0.1137(4) 0.4700(5) 0.4506(7) 0.025(2) Uani 0.498(4) 1 d . . P B 2
H128_2 H 0.1467 0.4764 0.4438 0.030 Uiso 0.498(4) 1 calc R U P B 2
C29_2 C -0.04707(10) 0.31574(13) 0.30069(17) 0.0189(6) Uani 1 1 d . . . . .
C30_2 C -0.09045(10) 0.28578(13) 0.33342(17) 0.0177(6) Uani 1 1 d . . . . .
C31_2 C -0.09406(9) 0.21975(13) 0.34861(17) 0.0163(5) Uani 1 1 d . . . . .
C32_2 C -0.13386(11) 0.19281(14) 0.38087(18) 0.0234(6) Uani 1 1 d . . . . .
C33_2 C -0.17044(10) 0.23267(17) 0.4030(2) 0.0283(7) Uani 1 1 d . . . . .
C34_2 C -0.16706(11) 0.29838(16) 0.3933(2) 0.0295(7) Uani 1 1 d . . . . .
C35_2 C -0.12756(11) 0.32395(14) 0.3581(2) 0.0246(6) Uani 1 1 d . . . . .
C36_2 C -0.09059(10) 0.24748(13) 0.14790(17) 0.0184(6) Uani 1 1 d . . . . .
C37_2 C -0.08218(11) 0.18048(14) 0.15180(18) 0.0217(6) Uani 1 1 d . . . . .
C38_2 C -0.12155(11) 0.14019(13) 0.15435(19) 0.0247(6) Uani 1 1 d . . . . .
H38_2 H -0.1166 0.0948 0.1593 0.030 Uiso 1 1 calc R U . . .
C39_2 C -0.16761(11) 0.16352(14) 0.14997(18) 0.0235(6) Uani 1 1 d . . . . .
C40_2 C -0.17464(10) 0.23013(14) 0.13983(18) 0.0221(6) Uani 1 1 d . . . . .
H40_2 H -0.2062 0.2465 0.1335 0.026 Uiso 1 1 calc R U . . .
C41_2 C -0.13657(10) 0.27305(13) 0.13875(17) 0.0197(6) Uani 1 1 d . . . . .
C42_2 C -0.03254(12) 0.15203(16) 0.1538(2) 0.0324(7) Uani 1 1 d . . . . .
H42A_2 H -0.0318 0.1112 0.1863 0.049 Uiso 1 1 calc R U . . .
H42B_2 H -0.0098 0.1825 0.1824 0.049 Uiso 1 1 calc R U . . .
H42C_2 H -0.0239 0.1440 0.0940 0.049 Uiso 1 1 calc R U . . .
C44_2 C -0.20922(12) 0.11868(15) 0.1583(2) 0.0340(8) Uani 1 1 d . . . . .
H44A_2 H -0.2363 0.1335 0.1199 0.051 Uiso 1 1 calc R U . . .
H44B_2 H -0.2182 0.1186 0.2188 0.051 Uiso 1 1 calc R U . . .
H44C_2 H -0.2003 0.0747 0.1416 0.051 Uiso 1 1 calc R U . . .
C45_2 C -0.14543(11) 0.34482(14) 0.1290(2) 0.0241(6) Uani 1 1 d . . . . .
H45A_2 H -0.1798 0.3528 0.1200 0.036 Uiso 1 1 calc R U . . .
H45B_2 H -0.1293 0.3611 0.0789 0.036 Uiso 1 1 calc R U . . .
H45C_2 H -0.1329 0.3672 0.1820 0.036 Uiso 1 1 calc R U . . .
B1_2 B 0.11479(15) 0.2729(2) 0.2524(3) 0.0456(12) Uani 1 1 d . . . . .
B2_2 B -0.02733(12) 0.30991(17) 0.0618(2) 0.0227(7) Uani 1 1 d . . . . .
F1_2 F 0.12233(7) 0.48408(9) -0.01527(11) 0.0314(4) Uani 1 1 d . . . . .
F2_2 F 0.20579(8) 0.52872(10) -0.06729(15) 0.0527(6) Uani 1 1 d . . . . .
F3_2 F 0.28223(8) 0.53944(11) 0.0501(2) 0.0673(8) Uani 1 1 d . . . . .
F4_2 F 0.27420(7) 0.50730(11) 0.21991(18) 0.0569(7) Uani 1 1 d . . . . .
F5_2 F 0.19019(7) 0.46334(9) 0.27126(12) 0.0341(4) Uani 1 1 d . . . . .
F6_2 F 0.06680(7) 0.27127(9) 0.23700(15) 0.0425(5) Uani 1 1 d . . . . .
F7_2 F 0.14058(9) 0.22338(12) 0.2454(3) 0.0948(12) Uani 1 1 d . . . . .
F8_2 F 0.11924(9) 0.28980(16) 0.34613(16) 0.0769(9) Uani 1 1 d . . . . .
F9_2 F -0.05760(6) 0.18123(8) 0.33217(10) 0.0229(4) Uani 1 1 d . . . . .
F10_2 F -0.13728(7) 0.12860(9) 0.39083(13) 0.0356(4) Uani 1 1 d . . . . .
F11_2 F -0.20962(7) 0.20660(11) 0.43433(14) 0.0462(5) Uani 1 1 d . . . . .
F12_2 F -0.20217(7) 0.33699(11) 0.41728(14) 0.0491(6) Uani 1 1 d . . . . .
F13_2 F -0.12524(7) 0.38861(9) 0.34647(14) 0.0402(5) Uani 1 1 d . . . . .
F14_2 F 0.01991(6) 0.33098(9) 0.08523(11) 0.0306(4) Uani 1 1 d . . . . .
F15_2 F -0.05260(7) 0.36013(9) 0.02346(12) 0.0346(4) Uani 1 1 d . . . . .
F16_2 F -0.02708(7) 0.25703(9) 0.00845(11) 0.0338(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1_1 N1_1 2.066(2) . ?
Zn1_1 N5_1 2.067(2) . ?
Zn1_1 N3_1 2.088(2) . ?
Zn1_1 N7_1 2.109(2) . ?
Zn1_1 F14_1 2.1563(16) . ?
Zn1_1 F11_1 2.2033(17) . ?
N1_1 N2_1 1.272(3) . ?
N1_1 C1_1 1.418(3) . ?
N2_1 C7_1 1.397(3) . ?
N3_1 C7_1 1.317(3) . ?
N3_1 N4_1 1.327(3) . ?
N4_1 C14_1 1.438(3) . ?
N4_1 B1_1 1.583(4) . ?
N5_1 N6_1 1.266(3) . ?
N5_1 C23_1 1.422(3) . ?
N6_1 C29_1 1.408(3) . ?
N7_1 C29_1 1.311(3) . ?
N7_1 N8_1 1.319(3) . ?
N8_1 C36_1 1.445(3) . ?
N8_1 B2_1 1.584(4) . ?
C1_1 C2_1 1.391(4) . ?
C1_1 C6_1 1.394(4) . ?
C2_1 C3_1 1.379(4) . ?
C3_1 C4_1 1.390(4) . ?
C4_1 C5_1 1.385(5) . ?
C5_1 C6_1 1.377(4) . ?
C7_1 C8_1 1.487(4) . ?
C8_1 C13_1 1.381(4) . ?
C8_1 C9_1 1.386(4) . ?
C9_1 F1_1 1.337(3) . ?
C9_1 C10_1 1.386(4) . ?
C10_1 F2_1 1.338(4) . ?
C10_1 C11_1 1.369(5) . ?
C11_1 F3_1 1.340(3) . ?
C11_1 C12_1 1.372(5) . ?
C12_1 F4_1 1.339(4) . ?
C12_1 C13_1 1.383(4) . ?
C13_1 F5_1 1.336(3) . ?
C14_1 C15_1 1.398(4) . ?
C14_1 C19_1 1.399(4) . ?
C15_1 C16_1 1.387(4) . ?
C15_1 C20_1 1.504(4) . ?
C16_1 C17_1 1.380(5) . ?
C17_1 C18_1 1.386(5) . ?
C17_1 C21_1 1.511(4) . ?
C18_1 C19_1 1.386(4) . ?
C19_1 C22_1 1.505(4) . ?
C23_1 C28_1 1.388(4) . ?
C23_1 C24_1 1.391(4) . ?
C24_1 C25_1 1.381(4) . ?
C25_1 C26_1 1.388(4) . ?
C26_1 C27_1 1.380(4) . ?
C27_1 C28_1 1.387(4) . ?
C29_1 C30_1 1.485(4) . ?
C30_1 C31_1 1.380(4) . ?
C30_1 C35_1 1.389(4) . ?
C31_1 F6_1 1.339(3) . ?
C31_1 C32_1 1.380(4) . ?
C32_1 F7_1 1.337(3) . ?
C32_1 C33_1 1.372(5) . ?
C33_1 F8_1 1.340(3) . ?
C33_1 C34_1 1.377(4) . ?
C34_1 F9_1 1.341(3) . ?
C34_1 C35_1 1.377(4) . ?
C35_1 F10_1 1.345(3) . ?
C36_1 C41_1 1.394(4) . ?
C36_1 C37_1 1.402(4) . ?
C37_1 C38_1 1.392(4) . ?
C37_1 C42_1 1.504(4) . ?
C38_1 C39_1 1.388(4) . ?
C39_1 C40_1 1.389(4) . ?
C39_1 C43_1 1.512(4) . ?
C40_1 C41_1 1.399(4) . ?
C41_1 C44_1 1.505(4) . ?
B1_1 F112_1 1.214(7) . ?
B1_1 F13_1 1.253(5) . ?
B1_1 F11_1 1.349(4) . ?
B1_1 F12_1 1.537(7) . ?
B1_1 F113_1 1.600(8) . ?
B2_1 F15_1 1.365(4) . ?
B2_1 F16_1 1.368(4) . ?
B2_1 F14_1 1.415(4) . ?
Zn2_2 N13_2 2.060(2) . ?
Zn2_2 N9_2 2.071(2) . ?
Zn2_2 N11_2 2.087(2) . ?
Zn2_2 N15_2 2.097(2) . ?
Zn2_2 F14_2 2.1547(16) . ?
Zn2_2 F6_2 2.1858(18) . ?
N9_2 N10_2 1.272(3) . ?
N9_2 C1_2 1.423(3) . ?
N10_2 C7_2 1.397(3) . ?
N11_2 C7_2 1.319(4) . ?
N11_2 N12_2 1.320(3) . ?
N12_2 C14_2 1.446(3) . ?
N12_2 B1_2 1.575(4) . ?
N13_2 N14_2 1.272(3) . ?
N13_2 C127_2 1.441(7) . ?
N13_2 C23_2 1.443(4) . ?
N14_2 C29_2 1.403(4) . ?
N15_2 C29_2 1.314(3) . ?
N15_2 N16_2 1.317(3) . ?
N16_2 C36_2 1.442(4) . ?
N16_2 B2_2 1.576(4) . ?
C1_2 C2_2 1.390(4) . ?
C1_2 C6_2 1.395(4) . ?
C2_2 C3_2 1.382(4) . ?
C3_2 C4_2 1.382(4) . ?
C4_2 C5_2 1.377(4) . ?
C5_2 C6_2 1.381(4) . ?
C7_2 C8_2 1.484(4) . ?
C8_2 C9_2 1.384(4) . ?
C8_2 C13_2 1.388(4) . ?
C9_2 F1_2 1.338(3) . ?
C9_2 C10_2 1.377(4) . ?
C10_2 F2_2 1.340(4) . ?
C10_2 C11_2 1.383(5) . ?
C11_2 F3_2 1.334(4) . ?
C11_2 C12_2 1.372(5) . ?
C12_2 F4_2 1.346(4) . ?
C12_2 C13_2 1.374(5) . ?
C13_2 F5_2 1.340(4) . ?
C14_2 C19_2 1.391(4) . ?
C14_2 C15_2 1.400(4) . ?
C15_2 C16_2 1.393(4) . ?
C15_2 C20_2 1.506(4) . ?
C16_2 C17_2 1.391(4) . ?
C17_2 C18_2 1.382(4) . ?
C17_2 C21_2 1.507(4) . ?
C18_2 C19_2 1.393(4) . ?
C19_2 C22_2 1.502(4) . ?
C23_2 C24_2 1.3900 . ?
C23_2 C28_2 1.3900 . ?
C24_2 C25_2 1.3900 . ?
C25_2 C26_2 1.3900 . ?
C26_2 C27_2 1.3900 . ?
C27_2 C28_2 1.3900 . ?
C123_2 C127_2 1.361(9) . ?
C123_2 C124_2 1.387(9) . ?
C124_2 C125_2 1.380(11) . ?
C125_2 C128_2 1.396(11) . ?
C126_2 C128_2 1.360(11) . ?
C126_2 C127_2 1.403(9) . ?
C29_2 C30_2 1.486(4) . ?
C30_2 C35_2 1.381(4) . ?
C30_2 C31_2 1.388(4) . ?
C31_2 F9_2 1.335(3) . ?
C31_2 C32_2 1.372(4) . ?
C32_2 F10_2 1.339(3) . ?
C32_2 C33_2 1.378(4) . ?
C33_2 F11_2 1.344(3) . ?
C33_2 C34_2 1.369(5) . ?
C34_2 F12_2 1.340(4) . ?
C34_2 C35_2 1.374(5) . ?
C35_2 F13_2 1.349(3) . ?
C36_2 C41_2 1.395(4) . ?
C36_2 C37_2 1.404(4) . ?
C37_2 C38_2 1.387(4) . ?
C37_2 C42_2 1.513(4) . ?
C38_2 C39_2 1.379(4) . ?
C39_2 C40_2 1.397(4) . ?
C39_2 C44_2 1.504(4) . ?
C40_2 C41_2 1.391(4) . ?
C41_2 C45_2 1.508(4) . ?
B1_2 F7_2 1.263(5) . ?
B1_2 F6_2 1.355(5) . ?
B1_2 F8_2 1.480(6) . ?
B2_2 F16_2 1.366(4) . ?
B2_2 F15_2 1.368(4) . ?
B2_2 F14_2 1.421(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 Zn1_1 N5_1 107.72(8) . . ?
N1_1 Zn1_1 N3_1 77.25(9) . . ?
N5_1 Zn1_1 N3_1 112.31(8) . . ?
N1_1 Zn1_1 N7_1 122.82(9) . . ?
N5_1 Zn1_1 N7_1 76.66(8) . . ?
N3_1 Zn1_1 N7_1 155.72(9) . . ?
N1_1 Zn1_1 F14_1 89.29(8) . . ?
N5_1 Zn1_1 F14_1 153.06(7) . . ?
N3_1 Zn1_1 F14_1 91.41(7) . . ?
N7_1 Zn1_1 F14_1 76.55(7) . . ?
N1_1 Zn1_1 F11_1 152.07(8) . . ?
N5_1 Zn1_1 F11_1 89.22(8) . . ?
N3_1 Zn1_1 F11_1 75.77(8) . . ?
N7_1 Zn1_1 F11_1 82.04(7) . . ?
F14_1 Zn1_1 F11_1 84.30(8) . . ?
N2_1 N1_1 C1_1 115.9(2) . . ?
N2_1 N1_1 Zn1_1 115.54(17) . . ?
C1_1 N1_1 Zn1_1 128.52(18) . . ?
N1_1 N2_1 C7_1 116.7(2) . . ?
C7_1 N3_1 N4_1 129.1(2) . . ?
C7_1 N3_1 Zn1_1 112.17(17) . . ?
N4_1 N3_1 Zn1_1 118.35(17) . . ?
N3_1 N4_1 C14_1 121.4(2) . . ?
N3_1 N4_1 B1_1 116.6(2) . . ?
C14_1 N4_1 B1_1 121.1(2) . . ?
N6_1 N5_1 C23_1 114.9(2) . . ?
N6_1 N5_1 Zn1_1 116.21(16) . . ?
C23_1 N5_1 Zn1_1 127.97(17) . . ?
N5_1 N6_1 C29_1 116.4(2) . . ?
C29_1 N7_1 N8_1 130.3(2) . . ?
C29_1 N7_1 Zn1_1 112.10(17) . . ?
N8_1 N7_1 Zn1_1 117.47(17) . . ?
N7_1 N8_1 C36_1 121.5(2) . . ?
N7_1 N8_1 B2_1 116.9(2) . . ?
C36_1 N8_1 B2_1 120.9(2) . . ?
C2_1 C1_1 C6_1 120.3(3) . . ?
C2_1 C1_1 N1_1 116.6(2) . . ?
C6_1 C1_1 N1_1 123.1(3) . . ?
C3_1 C2_1 C1_1 120.2(3) . . ?
C2_1 C3_1 C4_1 119.6(3) . . ?
C5_1 C4_1 C3_1 119.8(3) . . ?
C6_1 C5_1 C4_1 121.2(3) . . ?
C5_1 C6_1 C1_1 118.8(3) . . ?
N3_1 C7_1 N2_1 118.3(2) . . ?
N3_1 C7_1 C8_1 129.0(2) . . ?
N2_1 C7_1 C8_1 112.7(2) . . ?
C13_1 C8_1 C9_1 117.0(3) . . ?
C13_1 C8_1 C7_1 122.3(2) . . ?
C9_1 C8_1 C7_1 120.7(2) . . ?
F1_1 C9_1 C8_1 120.2(2) . . ?
F1_1 C9_1 C10_1 118.0(3) . . ?
C8_1 C9_1 C10_1 121.8(3) . . ?
F2_1 C10_1 C11_1 120.7(3) . . ?
F2_1 C10_1 C9_1 120.0(3) . . ?
C11_1 C10_1 C9_1 119.3(3) . . ?
F3_1 C11_1 C10_1 119.8(3) . . ?
F3_1 C11_1 C12_1 119.8(3) . . ?
C10_1 C11_1 C12_1 120.4(3) . . ?
F4_1 C12_1 C11_1 120.0(3) . . ?
F4_1 C12_1 C13_1 120.4(3) . . ?
C11_1 C12_1 C13_1 119.6(3) . . ?
F5_1 C13_1 C8_1 119.4(3) . . ?
F5_1 C13_1 C12_1 118.9(3) . . ?
C8_1 C13_1 C12_1 121.7(3) . . ?
C15_1 C14_1 C19_1 121.9(3) . . ?
C15_1 C14_1 N4_1 119.9(2) . . ?
C19_1 C14_1 N4_1 118.2(2) . . ?
C16_1 C15_1 C14_1 117.4(3) . . ?
C16_1 C15_1 C20_1 120.4(3) . . ?
C14_1 C15_1 C20_1 122.2(3) . . ?
C17_1 C16_1 C15_1 122.4(3) . . ?
C16_1 C17_1 C18_1 118.2(3) . . ?
C16_1 C17_1 C21_1 121.1(3) . . ?
C18_1 C17_1 C21_1 120.7(3) . . ?
C19_1 C18_1 C17_1 122.3(3) . . ?
C18_1 C19_1 C14_1 117.4(3) . . ?
C18_1 C19_1 C22_1 121.0(3) . . ?
C14_1 C19_1 C22_1 121.6(3) . . ?
C28_1 C23_1 C24_1 121.2(2) . . ?
C28_1 C23_1 N5_1 117.7(2) . . ?
C24_1 C23_1 N5_1 121.0(2) . . ?
C25_1 C24_1 C23_1 118.9(3) . . ?
C24_1 C25_1 C26_1 120.3(3) . . ?
C27_1 C26_1 C25_1 120.4(3) . . ?
C26_1 C27_1 C28_1 120.2(3) . . ?
C27_1 C28_1 C23_1 119.0(3) . . ?
N7_1 C29_1 N6_1 118.2(2) . . ?
N7_1 C29_1 C30_1 130.4(2) . . ?
N6_1 C29_1 C30_1 111.3(2) . . ?
C31_1 C30_1 C35_1 116.6(2) . . ?
C31_1 C30_1 C29_1 122.5(2) . . ?
C35_1 C30_1 C29_1 120.7(2) . . ?
F6_1 C31_1 C32_1 118.9(3) . . ?
F6_1 C31_1 C30_1 118.9(2) . . ?
C32_1 C31_1 C30_1 122.2(3) . . ?
F7_1 C32_1 C33_1 120.2(3) . . ?
F7_1 C32_1 C31_1 120.5(3) . . ?
C33_1 C32_1 C31_1 119.3(3) . . ?
F8_1 C33_1 C32_1 119.7(3) . . ?
F8_1 C33_1 C34_1 119.8(3) . . ?
C32_1 C33_1 C34_1 120.5(3) . . ?
F9_1 C34_1 C35_1 120.6(3) . . ?
F9_1 C34_1 C33_1 120.4(3) . . ?
C35_1 C34_1 C33_1 118.9(3) . . ?
F10_1 C35_1 C34_1 118.0(2) . . ?
F10_1 C35_1 C30_1 119.6(2) . . ?
C34_1 C35_1 C30_1 122.4(3) . . ?
C41_1 C36_1 C37_1 122.3(3) . . ?
C41_1 C36_1 N8_1 119.1(2) . . ?
C37_1 C36_1 N8_1 118.6(2) . . ?
C38_1 C37_1 C36_1 117.5(3) . . ?
C38_1 C37_1 C42_1 119.1(3) . . ?
C36_1 C37_1 C42_1 123.4(3) . . ?
C39_1 C38_1 C37_1 122.0(3) . . ?
C38_1 C39_1 C40_1 118.8(3) . . ?
C38_1 C39_1 C43_1 120.3(3) . . ?
C40_1 C39_1 C43_1 120.9(3) . . ?
C39_1 C40_1 C41_1 121.6(3) . . ?
C36_1 C41_1 C40_1 117.7(3) . . ?
C36_1 C41_1 C44_1 122.1(3) . . ?
C40_1 C41_1 C44_1 120.2(3) . . ?
F112_1 B1_1 F11_1 126.8(5) . . ?
F13_1 B1_1 F11_1 125.9(5) . . ?
F13_1 B1_1 F12_1 108.1(5) . . ?
F11_1 B1_1 F12_1 97.4(3) . . ?
F112_1 B1_1 N4_1 118.4(4) . . ?
F13_1 B1_1 N4_1 110.7(3) . . ?
F11_1 B1_1 N4_1 108.5(3) . . ?
F12_1 B1_1 N4_1 103.2(4) . . ?
F112_1 B1_1 F113_1 103.5(6) . . ?
F11_1 B1_1 F113_1 89.3(5) . . ?
N4_1 B1_1 F113_1 101.9(3) . . ?
F15_1 B2_1 F16_1 111.6(2) . . ?
F15_1 B2_1 F14_1 110.5(3) . . ?
F16_1 B2_1 F14_1 109.5(3) . . ?
F15_1 B2_1 N8_1 109.2(2) . . ?
F16_1 B2_1 N8_1 109.4(2) . . ?
F14_1 B2_1 N8_1 106.4(2) . . ?
B1_1 F11_1 Zn1_1 117.2(2) . . ?
B2_1 F14_1 Zn1_1 116.20(16) . . ?
N13_2 Zn2_2 N9_2 103.84(9) . . ?
N13_2 Zn2_2 N11_2 115.43(9) . . ?
N9_2 Zn2_2 N11_2 77.29(9) . . ?
N13_2 Zn2_2 N15_2 76.89(9) . . ?
N9_2 Zn2_2 N15_2 117.79(9) . . ?
N11_2 Zn2_2 N15_2 158.95(9) . . ?
N13_2 Zn2_2 F14_2 153.94(8) . . ?
N9_2 Zn2_2 F14_2 90.12(8) . . ?
N11_2 Zn2_2 F14_2 88.84(8) . . ?
N15_2 Zn2_2 F14_2 77.14(8) . . ?
N13_2 Zn2_2 F6_2 93.30(9) . . ?
N9_2 Zn2_2 F6_2 152.57(8) . . ?
N11_2 Zn2_2 F6_2 76.03(8) . . ?
N15_2 Zn2_2 F6_2 86.63(8) . . ?
F14_2 Zn2_2 F6_2 83.09(8) . . ?
N10_2 N9_2 C1_2 115.5(2) . . ?
N10_2 N9_2 Zn2_2 115.64(17) . . ?
C1_2 N9_2 Zn2_2 128.68(18) . . ?
N9_2 N10_2 C7_2 116.2(2) . . ?
C7_2 N11_2 N12_2 130.2(2) . . ?
C7_2 N11_2 Zn2_2 111.82(18) . . ?
N12_2 N11_2 Zn2_2 117.76(17) . . ?
N11_2 N12_2 C14_2 121.8(2) . . ?
N11_2 N12_2 B1_2 115.6(2) . . ?
C14_2 N12_2 B1_2 122.2(2) . . ?
N14_2 N13_2 C127_2 114.4(4) . . ?
N14_2 N13_2 C23_2 116.5(3) . . ?
N14_2 N13_2 Zn2_2 116.14(18) . . ?
C127_2 N13_2 Zn2_2 127.0(3) . . ?
C23_2 N13_2 Zn2_2 126.9(2) . . ?
N13_2 N14_2 C29_2 116.4(2) . . ?
C29_2 N15_2 N16_2 130.1(2) . . ?
C29_2 N15_2 Zn2_2 112.43(18) . . ?
N16_2 N15_2 Zn2_2 117.26(17) . . ?
N15_2 N16_2 C36_2 121.9(2) . . ?
N15_2 N16_2 B2_2 117.2(2) . . ?
C36_2 N16_2 B2_2 120.8(2) . . ?
C2_2 C1_2 C6_2 120.1(3) . . ?
C2_2 C1_2 N9_2 117.1(2) . . ?
C6_2 C1_2 N9_2 122.8(2) . . ?
C3_2 C2_2 C1_2 120.0(3) . . ?
C2_2 C3_2 C4_2 119.8(3) . . ?
C5_2 C4_2 C3_2 120.1(3) . . ?
C4_2 C5_2 C6_2 121.0(3) . . ?
C5_2 C6_2 C1_2 118.9(3) . . ?
N11_2 C7_2 N10_2 118.8(2) . . ?
N11_2 C7_2 C8_2 128.3(2) . . ?
N10_2 C7_2 C8_2 112.8(2) . . ?
C9_2 C8_2 C13_2 116.9(3) . . ?
C9_2 C8_2 C7_2 121.9(3) . . ?
C13_2 C8_2 C7_2 121.2(3) . . ?
F1_2 C9_2 C10_2 118.3(3) . . ?
F1_2 C9_2 C8_2 119.7(3) . . ?
C10_2 C9_2 C8_2 122.0(3) . . ?
F2_2 C10_2 C9_2 120.5(3) . . ?
F2_2 C10_2 C11_2 120.1(3) . . ?
C9_2 C10_2 C11_2 119.3(3) . . ?
F3_2 C11_2 C12_2 120.0(4) . . ?
F3_2 C11_2 C10_2 119.9(4) . . ?
C12_2 C11_2 C10_2 120.1(3) . . ?
F4_2 C12_2 C11_2 120.3(3) . . ?
F4_2 C12_2 C13_2 120.1(3) . . ?
C11_2 C12_2 C13_2 119.6(3) . . ?
F5_2 C13_2 C12_2 118.9(3) . . ?
F5_2 C13_2 C8_2 119.1(3) . . ?
C12_2 C13_2 C8_2 122.0(3) . . ?
C19_2 C14_2 C15_2 122.2(3) . . ?
C19_2 C14_2 N12_2 119.5(2) . . ?
C15_2 C14_2 N12_2 118.3(2) . . ?
C16_2 C15_2 C14_2 117.2(2) . . ?
C16_2 C15_2 C20_2 120.9(2) . . ?
C14_2 C15_2 C20_2 121.8(2) . . ?
C17_2 C16_2 C15_2 122.3(3) . . ?
C18_2 C17_2 C16_2 117.9(3) . . ?
C18_2 C17_2 C21_2 120.9(3) . . ?
C16_2 C17_2 C21_2 121.2(3) . . ?
C17_2 C18_2 C19_2 122.5(3) . . ?
C14_2 C19_2 C18_2 117.5(3) . . ?
C14_2 C19_2 C22_2 123.2(3) . . ?
C18_2 C19_2 C22_2 119.4(3) . . ?
C24_2 C23_2 C28_2 120.0 . . ?
C24_2 C23_2 N13_2 117.2(3) . . ?
C28_2 C23_2 N13_2 122.3(3) . . ?
C23_2 C24_2 C25_2 120.0 . . ?
C26_2 C25_2 C24_2 120.0 . . ?
C27_2 C26_2 C25_2 120.0 . . ?
C26_2 C27_2 C28_2 120.0 . . ?
C27_2 C28_2 C23_2 120.0 . . ?
C127_2 C123_2 C124_2 118.4(7) . . ?
C125_2 C124_2 C123_2 120.1(7) . . ?
C124_2 C125_2 C128_2 121.0(7) . . ?
C128_2 C126_2 C127_2 119.4(7) . . ?
C123_2 C127_2 C126_2 122.1(6) . . ?
C123_2 C127_2 N13_2 127.0(6) . . ?
C126_2 C127_2 N13_2 110.9(6) . . ?
C126_2 C128_2 C125_2 119.0(8) . . ?
N15_2 C29_2 N14_2 117.8(2) . . ?
N15_2 C29_2 C30_2 130.2(2) . . ?
N14_2 C29_2 C30_2 111.8(2) . . ?
C35_2 C30_2 C31_2 116.7(3) . . ?
C35_2 C30_2 C29_2 120.6(3) . . ?
C31_2 C30_2 C29_2 122.5(3) . . ?
F9_2 C31_2 C32_2 118.8(2) . . ?
F9_2 C31_2 C30_2 119.2(2) . . ?
C32_2 C31_2 C30_2 122.0(3) . . ?
F10_2 C32_2 C31_2 120.6(3) . . ?
F10_2 C32_2 C33_2 120.2(3) . . ?
C31_2 C32_2 C33_2 119.2(3) . . ?
F11_2 C33_2 C34_2 120.0(3) . . ?
F11_2 C33_2 C32_2 119.5(3) . . ?
C34_2 C33_2 C32_2 120.5(3) . . ?
F12_2 C34_2 C33_2 120.2(3) . . ?
F12_2 C34_2 C35_2 120.7(3) . . ?
C33_2 C34_2 C35_2 119.2(3) . . ?
F13_2 C35_2 C34_2 118.7(3) . . ?
F13_2 C35_2 C30_2 118.9(3) . . ?
C34_2 C35_2 C30_2 122.3(3) . . ?
C41_2 C36_2 C37_2 122.0(3) . . ?
C41_2 C36_2 N16_2 119.8(2) . . ?
C37_2 C36_2 N16_2 118.2(2) . . ?
C38_2 C37_2 C36_2 117.4(3) . . ?
C38_2 C37_2 C42_2 120.2(3) . . ?
C36_2 C37_2 C42_2 122.4(3) . . ?
C39_2 C38_2 C37_2 122.5(3) . . ?
C38_2 C39_2 C40_2 118.3(3) . . ?
C38_2 C39_2 C44_2 120.9(3) . . ?
C40_2 C39_2 C44_2 120.7(3) . . ?
C41_2 C40_2 C39_2 121.7(3) . . ?
C40_2 C41_2 C36_2 117.8(3) . . ?
C40_2 C41_2 C45_2 120.3(3) . . ?
C36_2 C41_2 C45_2 121.9(3) . . ?
F7_2 B1_2 F6_2 122.4(4) . . ?
F7_2 B1_2 F8_2 105.2(4) . . ?
F6_2 B1_2 F8_2 101.2(3) . . ?
F7_2 B1_2 N12_2 112.5(3) . . ?
F6_2 B1_2 N12_2 108.2(3) . . ?
F8_2 B1_2 N12_2 105.4(4) . . ?
F16_2 B2_2 F15_2 111.7(2) . . ?
F16_2 B2_2 F14_2 110.7(3) . . ?
F15_2 B2_2 F14_2 109.1(3) . . ?
F16_2 B2_2 N16_2 108.9(3) . . ?
F15_2 B2_2 N16_2 109.5(2) . . ?
F14_2 B2_2 N16_2 106.8(2) . . ?
B1_2 F6_2 Zn2_2 114.8(2) . . ?
B2_2 F14_2 Zn2_2 116.06(16) . . ?

_refine_diff_density_max         2.757
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 995405'
