# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_bbtr1p100_10k_m
_audit_creation_date             2014-06-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H36 N18 Zn1, 2(B1 F4)'
_chemical_formula_sum            'C24 H36 B2 F8 N18 Zn'
_chemical_formula_weight         815.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3030 1.3800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.5868(6)
_cell_length_b                   11.5868(6)
_cell_length_c                   7.5429(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     876.99(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      27.6900
_cell_measurement_theta_min      1.9840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3296
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.094
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      10.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi      0.50  360.00   0.5000    0.9977
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     719
;
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_orient_matrix_UB_11      0.0413368000
_diffrn_orient_matrix_UB_12      -0.0268352000
_diffrn_orient_matrix_UB_13      -0.0120851000
_diffrn_orient_matrix_UB_21      0.0078963000
_diffrn_orient_matrix_UB_22      -0.0006649000
_diffrn_orient_matrix_UB_23      0.0911052000
_diffrn_orient_matrix_UB_31      -0.0549113000
_diffrn_orient_matrix_UB_32      -0.0636995000
_diffrn_orient_matrix_UB_33      0.0038069000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.69412
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                816
_reflns_number_total             950
_reflns_odcompleteness_completeness 87.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.68
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1483P)²+1.2508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2397
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 Zn 0.0000 1.0000 0.5000 0.0318(6) Uani 1 6 d S T P . .
N3 N 0.0604(4) 1.3594(4) 0.2864(6) 0.0319(11) Uani 1 1 d . . . . .
N2 N 0.0946(4) 1.2840(4) 0.3825(6) 0.0336(11) Uani 1 1 d . . . . .
N1 N 0.0133(4) 1.1592(4) 0.3341(6) 0.0311(10) Uani 1 1 d . . . . .
C4 C -0.0438(5) 1.2835(5) 0.1777(7) 0.0351(13) Uani 1 1 d . . . . .
H4 H -0.0872 1.3125 0.0972 0.042 Uiso 1 1 calc R . . . .
C6 C 0.1240(5) 1.5029(5) 0.3230(7) 0.0337(13) Uani 1 1 d . . . . .
H6A H 0.1557 1.5531 0.2104 0.040 Uiso 1 1 calc R . . . .
H6B H 0.2022 1.5301 0.4008 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0267(5) 1.5370(5) 0.4125(7) 0.0345(12) Uani 1 1 d . . . . .
H7A H -0.0490 1.5141 0.3314 0.041 Uiso 1 1 calc R . . . .
H7B H 0.0722 1.6342 0.4348 0.041 Uiso 1 1 calc R . . . .
C5 C -0.0720(5) 1.1569(5) 0.2099(7) 0.0338(12) Uani 1 1 d . . . . .
H5 H -0.1405 1.0791 0.1543 0.041 Uiso 1 1 calc R . . . .
F3 F -0.3333 1.3333 0.3365(7) 0.0367(13) Uani 1 3 d S T P . .
F2 F -0.3467(3) 1.2133(3) 0.0880(4) 0.0384(9) Uani 1 1 d . . . . .
B1 B -0.3333 1.3333 0.1526(16) 0.035(2) Uani 1 3 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0207(7) 0.0207(7) 0.0539(11) 0.000 0.000 0.0104(4)
N3 0.021(2) 0.022(2) 0.053(3) 0.0004(17) -0.0004(17) 0.0119(18)
N2 0.024(2) 0.025(2) 0.054(3) 0.0029(18) 0.0035(17) 0.0141(19)
N1 0.021(2) 0.018(2) 0.052(3) -0.0003(17) 0.0014(17) 0.0079(18)
C4 0.026(3) 0.029(3) 0.053(3) -0.003(2) -0.002(2) 0.016(2)
C6 0.025(3) 0.022(3) 0.055(3) -0.002(2) -0.002(2) 0.012(2)
C7 0.028(3) 0.019(3) 0.058(3) -0.001(2) 0.000(2) 0.012(2)
C5 0.022(3) 0.029(3) 0.048(3) -0.002(2) -0.001(2) 0.012(2)
F3 0.0288(18) 0.0288(18) 0.052(3) 0.000 0.000 0.0144(9)
F2 0.0317(18) 0.0286(17) 0.055(2) -0.0033(12) -0.0003(13) 0.0153(14)
B1 0.020(3) 0.020(3) 0.066(7) 0.000 0.000 0.0100(16)

_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 N1 2.169(4) 4_576 ?
Zn1 N1 2.170(4) 2_675 ?
Zn1 N1 2.170(4) 5_456 ?
Zn1 N1 2.170(4) 6_666 ?
Zn1 N1 2.170(4) . ?
Zn1 N1 2.170(4) 3_465 ?
N3 N2 1.338(6) . ?
N3 C4 1.357(7) . ?
N3 C6 1.470(7) . ?
N2 N1 1.323(6) . ?
N1 C5 1.352(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(7) . ?
C7 C7 1.527(11) 4_586 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 H5 0.9500 . ?
F3 B1 1.387(13) . ?
F2 B1 1.408(5) . ?
B1 F2 1.408(5) 3_365 ?
B1 F2 1.408(5) 2_685 ?

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 Zn1 N1 90.04(16) 4_576 5_456 ?
N1 Zn1 N1 89.96(16) . 6_666 ?
N1 Zn1 N1 90.04(16) 4_576 6_666 ?
N1 Zn1 N1 89.96(16) 2_675 6_666 ?
N1 Zn1 N1 90.04(16) 2_675 . ?
N1 Zn1 N1 90.04(16) . 3_465 ?
N1 Zn1 N1 180.0 4_576 . ?
N1 Zn1 N1 89.96(16) 4_576 2_675 ?
N1 Zn1 N1 89.96(16) 5_456 . ?
N1 Zn1 N1 89.96(16) 4_576 3_465 ?
N1 Zn1 N1 180.0 6_666 3_465 ?
N1 Zn1 N1 180.0 5_456 2_675 ?
N1 Zn1 N1 89.96(16) 5_456 3_465 ?
N1 Zn1 N1 90.04(16) 5_456 6_666 ?
N1 Zn1 N1 90.04(16) 2_675 3_465 ?
N2 N3 C4 111.3(4) . . ?
N2 N3 C6 119.5(4) . . ?
C4 N3 C6 128.8(4) . . ?
N1 N2 N3 106.4(4) . . ?
N2 N1 Zn1 118.6(3) . . ?
N2 N1 C5 109.1(4) . . ?
C5 N1 Zn1 130.0(3) . . ?
N3 C4 H4 127.8 . . ?
C5 C4 N3 104.3(5) . . ?
C5 C4 H4 127.8 . . ?
N3 C6 H6A 109.4 . . ?
N3 C6 H6B 109.4 . . ?
N3 C6 C7 111.0(4) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 C7 112.4(5) . 4_586 ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C7 C7 H7A 109.1 4_586 . ?
C7 C7 H7B 109.1 4_586 . ?
H7A C7 H7B 107.9 . . ?
N1 C5 C4 109.0(5) . . ?
N1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
F3 B1 F2 110.3(5) . 3_365 ?
F3 B1 F2 110.3(5) . 2_685 ?
F3 B1 F2 110.3(5) . . ?
F2 B1 F2 108.7(5) . 3_365 ?
F2 B1 F2 108.7(5) . 2_685 ?
F2 B1 F2 108.7(5) 2_685 3_365 ?

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
Zn1 N1 C5 C4 162.3(4) . . . . ?
N3 N2 N1 Zn1 -165.0(3) . . . . ?
N3 N2 N1 C5 -0.7(5) . . . . ?
N3 C4 C5 N1 0.1(6) . . . . ?
N3 C6 C7 C7 59.1(7) . . . 4_586 ?
N2 N3 C4 C5 -0.5(6) . . . . ?
N2 N3 C6 C7 -108.0(5) . . . . ?
N2 N1 C5 C4 0.4(6) . . . . ?
C4 N3 N2 N1 0.8(6) . . . . ?
C4 N3 C6 C7 63.6(7) . . . . ?
C6 N3 N2 N1 173.8(4) . . . . ?
C6 N3 C4 C5 -172.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1007069'
#######################################################################
#
#                 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_bbtr67_10k_hs
_audit_creation_date             2014-06-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(B1 F4), C24 H36 Fe0.67 N18 Zn0.33'
_chemical_formula_sum            'C24 H36 B2 F8 Fe0.67 N18 Zn0.33'
_chemical_formula_weight         809.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3440 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3030 1.3800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.5937(3)
_cell_length_b                   11.5937(3)
_cell_length_c                   7.5357(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     877.20(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      1.9840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.823
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3342
_diffrn_reflns_point_group_measured_fraction_full 0.823
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.268
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      10.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.823
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi      0.50  360.00   0.5000    0.9977
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     719
;
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_orient_matrix_UB_11      -0.0385151000
_diffrn_orient_matrix_UB_12      -0.0610431000
_diffrn_orient_matrix_UB_13      -0.0416522000
_diffrn_orient_matrix_UB_21      -0.0502619000
_diffrn_orient_matrix_UB_22      0.0150907000
_diffrn_orient_matrix_UB_23      -0.0129817000
_diffrn_orient_matrix_UB_31      0.0277253000
_diffrn_orient_matrix_UB_32      0.0287979000
_diffrn_orient_matrix_UB_33      -0.0810982000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.69412
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                884
_reflns_number_total             913
_reflns_odcompleteness_completeness 85.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.71
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         913
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.9613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Zn1, Fe1}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Fe1)
4. Others
 Fixed Sof: Zn1(0.05501) Fe1(0.11169)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
F10 F 0.6667 0.3333 0.8367(3) 0.0184(5) Uani 1 3 d S T P . .
F9 F 0.56015(11) 0.34652(11) 0.58842(16) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.35961(16) 0.29973(16) 0.2138(2) 0.0154(4) Uani 1 1 d . . . . .
N1 N 0.15990(16) 0.14658(16) 0.1670(2) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.28471(16) 0.19020(16) 0.1189(2) 0.0160(4) Uani 1 1 d . . . . .
C5 C 0.1567(2) 0.2296(2) 0.2917(3) 0.0163(5) Uani 1 1 d . . . . .
H5 H 0.0791 0.2206 0.3475 0.020 Uiso 1 1 calc R . . . .
B8 B 0.6667 0.3333 0.6529(6) 0.0171(9) Uani 1 3 d S T P . .
C4 C 0.2846(2) 0.3285(2) 0.3227(3) 0.0175(5) Uani 1 1 d . . . . .
H4 H 0.3142 0.4012 0.4028 0.021 Uiso 1 1 calc R . . . .
C6 C 0.50311(19) 0.37914(19) 0.1771(3) 0.0162(5) Uani 1 1 d . . . . .
H6A H 0.5300 0.3279 0.0991 0.019 Uiso 1 1 calc R . . . .
H6B H 0.5533 0.3975 0.2897 0.019 Uiso 1 1 calc R . . . .
C7 C 0.5375(2) 0.51062(19) 0.0875(3) 0.0167(5) Uani 1 1 d . . . . .
H7A H 0.6345 0.5619 0.0644 0.020 Uiso 1 1 calc R . . . .
H7B H 0.5151 0.5637 0.1687 0.020 Uiso 1 1 calc R . . . .
Zn1 Zn 0.0000 0.0000 0.0000 0.0130(2) Uani 0.3301 6 d S T P A .
Fe1 Fe 0.0000 0.0000 0.0000 0.0130(2) Uani 0.6701 6 d S T P A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F10 0.0198(7) 0.0198(7) 0.0157(15) 0.000 0.000 0.0099(3)
F9 0.0188(6) 0.0212(6) 0.0211(8) 0.0005(5) -0.0024(5) 0.0110(5)
N3 0.0145(9) 0.0129(8) 0.0179(11) 0.0006(7) -0.0006(7) 0.0062(7)
N1 0.0123(8) 0.0130(8) 0.0187(11) 0.0010(7) -0.0001(7) 0.0057(7)
N2 0.0123(8) 0.0139(8) 0.0214(11) 0.0006(7) -0.0013(7) 0.0063(7)
C5 0.0164(10) 0.0155(10) 0.0175(13) 0.0008(8) 0.0017(8) 0.0084(8)
B8 0.0156(12) 0.0156(12) 0.020(3) 0.000 0.000 0.0078(6)
C4 0.0194(10) 0.0184(10) 0.0159(13) 0.0010(8) 0.0017(8) 0.0104(8)
C6 0.0105(9) 0.0143(10) 0.0218(13) -0.0001(8) 0.0001(8) 0.0046(8)
C7 0.0144(10) 0.0139(10) 0.0205(13) 0.0004(8) -0.0004(8) 0.0059(8)
Zn1 0.0111(2) 0.0111(2) 0.0166(4) 0.000 0.000 0.00557(12)
Fe1 0.0111(2) 0.0111(2) 0.0166(4) 0.000 0.000 0.00557(12)

_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
F10 B8 1.385(5) . ?
F9 B8 1.405(2) . ?
N3 N2 1.332(2) . ?
N3 C4 1.354(3) . ?
N3 C6 1.470(2) . ?
N1 N2 1.323(2) . ?
N1 C5 1.359(3) . ?
N1 Zn1 2.1814(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(3) . ?
B8 F9 1.405(2) 2_655 ?
B8 F9 1.405(2) 3_665 ?
C4 H4 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(3) . ?
C7 C7 1.529(4) 4_665 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
Zn1 N1 2.1814(17) 3 ?
Zn1 N1 2.1814(17) 4 ?
Zn1 N1 2.1814(17) 6 ?
Zn1 N1 2.1814(17) 5 ?
Zn1 N1 2.1814(17) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N3 C4 111.56(17) . . ?
N2 N3 C6 119.38(17) . . ?
C4 N3 C6 128.69(17) . . ?
N2 N1 C5 109.31(16) . . ?
N2 N1 Zn1 118.74(13) . . ?
C5 N1 Zn1 129.60(13) . . ?
N1 N2 N3 106.53(16) . . ?
N1 C5 H5 126.0 . . ?
N1 C5 C4 108.08(18) . . ?
C4 C5 H5 126.0 . . ?
F10 B8 F9 110.24(18) . 3_665 ?
F10 B8 F9 110.24(18) . . ?
F10 B8 F9 110.24(18) . 2_655 ?
F9 B8 F9 108.69(19) 3_665 . ?
F9 B8 F9 108.69(19) 2_655 . ?
F9 B8 F9 108.69(19) 2_655 3_665 ?
N3 C4 C5 104.52(19) . . ?
N3 C4 H4 127.7 . . ?
C5 C4 H4 127.7 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 C7 110.92(16) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 C7 112.1(2) . 4_665 ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C7 C7 H7A 109.2 4_665 . ?
C7 C7 H7B 109.2 4_665 . ?
H7A C7 H7B 107.9 . . ?
N1 Zn1 N1 89.96(6) 2 6 ?
N1 Zn1 N1 180.00(11) 5 2 ?
N1 Zn1 N1 90.04(6) 4 6 ?
N1 Zn1 N1 89.96(6) 4 3 ?
N1 Zn1 N1 180.00(11) 6 3 ?
N1 Zn1 N1 90.04(6) 2 3 ?
N1 Zn1 N1 90.04(6) . 2 ?
N1 Zn1 N1 90.04(6) 4 5 ?
N1 Zn1 N1 89.96(6) 4 2 ?
N1 Zn1 N1 90.03(6) . 3 ?
N1 Zn1 N1 180.0 . 4 ?
N1 Zn1 N1 90.04(6) 5 6 ?
N1 Zn1 N1 89.96(7) . 5 ?
N1 Zn1 N1 89.97(6) . 6 ?
N1 Zn1 N1 89.96(6) 5 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C6 C7 C7 -58.9(3) . . . 4_665 ?
N1 C5 C4 N3 0.0(2) . . . . ?
N2 N3 C4 C5 0.3(2) . . . . ?
N2 N3 C6 C7 108.6(2) . . . . ?
N2 N1 C5 C4 -0.2(2) . . . . ?
C5 N1 N2 N3 0.4(2) . . . . ?
C4 N3 N2 N1 -0.4(2) . . . . ?
C4 N3 C6 C7 -63.8(3) . . . . ?
C6 N3 N2 N1 -174.01(16) . . . . ?
C6 N3 C4 C5 173.1(2) . . . . ?
Zn1 N1 N2 N3 164.60(12) . . . . ?
Zn1 N1 C5 C4 -162.20(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1007070'
#######################################################################
#
#                 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_bbtr67_10k_ls2
_audit_creation_date             2014-06-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H36 Fe0.67 N18 Zn0.33, 2(B1 F4)'
_chemical_formula_sum            'C24 H36 B2 F8 Fe0.67 N18 Zn0.33'
_chemical_formula_weight         809.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3440 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3030 1.3800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.4601(16)
_cell_length_b                   11.4601(16)
_cell_length_c                   7.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     864.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1882
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      27.4280
_cell_measurement_theta_min      2.4530
_cell_modulation_dimension       1
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0(0.0018) 0.0043(14) 0.4924(13)

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             415
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2689
_diffrn_reflns_point_group_measured_fraction_full 0.857
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        24.612
_diffrn_reflns_theta_max         24.380
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      10.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi      0.50  299.50   0.5000    0.9977
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     598
;
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_orient_matrix_UB_11      -0.0621037000
_diffrn_orient_matrix_UB_12      -0.0389063000
_diffrn_orient_matrix_UB_13      0.0412188000
_diffrn_orient_matrix_UB_21      0.0147854000
_diffrn_orient_matrix_UB_22      -0.0513838000
_diffrn_orient_matrix_UB_23      0.0117857000
_diffrn_orient_matrix_UB_31      0.0289142000
_diffrn_orient_matrix_UB_32      0.0274255000
_diffrn_orient_matrix_UB_33      0.0804195000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.69412
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                809
_reflns_number_total             902
_reflns_odcompleteness_completeness 77.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.71
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.288
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1160P)²+1.4216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2033
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Fe1, Zn1}
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Zn1)
4. Others
 Fixed Sof: Fe1(0.1117) Zn1(0.055)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 1.0000 0.0000 0.0468(6) Uani 0.6702 6 d S T P A 1
F10 F 0.3333 0.6667 0.1729(7) 0.0496(13) Uani 1 3 d S T P . .
F9 F 0.3497(3) 0.5607(3) 0.4162(4) 0.0613(9) Uani 1 1 d . . . . .
N2 N 0.8107(4) 0.7190(4) 0.1102(6) 0.0506(11) Uani 1 1 d . . . . .
N3 N 0.7032(4) 0.6444(4) 0.2106(6) 0.0508(11) Uani 1 1 d . . . . .
C6 C 0.6778(5) 0.7221(5) 0.3206(7) 0.0547(13) Uani 1 1 d . . . . .
H6 H 0.6067 0.6935 0.4036 0.066 Uiso 1 1 calc R . . . .
N1 N 0.8566(4) 0.8459(4) 0.1562(6) 0.0510(11) Uani 1 1 d . . . . .
C1 C 0.6214(5) 0.4986(4) 0.1775(8) 0.0529(13) Uani 1 1 d . . . . .
H1A H 0.6026 0.4494 0.2904 0.063 Uiso 1 1 calc R . . . .
H1B H 0.6725 0.4697 0.1017 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7770(5) 0.8502(5) 0.2856(8) 0.0535(13) Uani 1 1 d . . . . .
H5 H 0.7886 0.9293 0.3420 0.064 Uiso 1 1 calc R . . . .
B8 B 0.3333 0.6667 0.3509(15) 0.049(2) Uani 1 3 d S T P . .
C7 C 0.4890(5) 0.4635(5) 0.0884(7) 0.0531(13) Uani 1 1 d . . . . .
H7A H 0.4361 0.4885 0.1671 0.064 Uiso 1 1 calc R . . . .
H7B H 0.4362 0.3650 0.0687 0.064 Uiso 1 1 calc R . . . .
Zn1 Zn 1.0000 1.0000 0.0000 0.0468(6) Uani 0.33 6 d S T P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0318(6) 0.0318(6) 0.0768(13) 0.000 0.000 0.0159(3)
F10 0.0395(15) 0.0395(15) 0.070(4) 0.000 0.000 0.0197(8)
F9 0.0559(17) 0.0523(16) 0.078(2) 0.0080(14) -0.0007(14) 0.0284(14)
N2 0.037(2) 0.036(2) 0.078(3) -0.0021(18) -0.0027(18) 0.0178(16)
N3 0.036(2) 0.039(2) 0.077(3) 0.0018(18) -0.0022(18) 0.0185(17)
C6 0.047(3) 0.050(3) 0.069(4) -0.002(2) -0.003(2) 0.026(2)
N1 0.036(2) 0.040(2) 0.079(3) -0.0039(18) -0.0048(18) 0.0209(16)
C1 0.040(2) 0.037(2) 0.080(4) 0.005(2) 0.001(2) 0.019(2)
C5 0.039(2) 0.050(3) 0.073(4) -0.005(2) -0.005(2) 0.024(2)
B8 0.044(3) 0.044(3) 0.059(8) 0.000 0.000 0.0218(16)
C7 0.040(2) 0.040(2) 0.077(4) 0.000(2) -0.001(2) 0.018(2)
Zn1 0.0318(6) 0.0318(6) 0.0768(13) 0.000 0.000 0.0159(3)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.080(4) 5_565 ?
Fe1 N1 2.080(4) 3_675 ?
Fe1 N1 2.080(4) 4_775 ?
Fe1 N1 2.080(4) 6_655 ?
Fe1 N1 2.080(4) 2_765 ?
Fe1 N1 2.080(4) . ?
F10 B8 1.353(12) . ?
F9 B8 1.408(5) . ?
N2 N3 1.334(6) . ?
N2 N1 1.322(5) . ?
N3 C6 1.355(7) . ?
N3 C1 1.472(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.360(7) . ?
N1 C5 1.360(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C7 1.520(7) . ?
C5 H5 0.9500 . ?
B8 F9 1.408(5) 3_565 ?
B8 F9 1.408(5) 2_665 ?
C7 C7 1.536(11) 4_665 ?
C7 H7A 0.9900 . ?
C7 H7B 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
N1 Fe1 N1 180.0 5_565 2_765 ?
N1 Fe1 N1 90.64(17) 2_765 3_675 ?
N1 Fe1 N1 89.36(17) 2_765 4_775 ?
N1 Fe1 N1 89.36(17) 3_675 4_775 ?
N1 Fe1 N1 89.36(17) 2_765 6_655 ?
N1 Fe1 N1 90.64(17) 5_565 4_775 ?
N1 Fe1 N1 90.64(17) 5_565 6_655 ?
N1 Fe1 N1 90.64(17) 6_655 4_775 ?
N1 Fe1 N1 89.35(17) 5_565 . ?
N1 Fe1 N1 180.0 6_655 3_675 ?
N1 Fe1 N1 90.65(17) 2_765 . ?
N1 Fe1 N1 90.64(17) 3_675 . ?
N1 Fe1 N1 89.36(17) 6_655 . ?
N1 Fe1 N1 89.36(17) 5_565 3_675 ?
N1 Fe1 N1 180.0 4_775 . ?
N1 N2 N3 106.6(4) . . ?
N2 N3 C6 111.4(4) . . ?
N2 N3 C1 119.3(4) . . ?
C6 N3 C1 128.9(4) . . ?
N3 C6 H6 127.7 . . ?
N3 C6 C5 104.5(5) . . ?
C5 C6 H6 127.7 . . ?
N2 N1 Fe1 119.6(3) . . ?
N2 N1 C5 109.0(4) . . ?
C5 N1 Fe1 129.9(3) . . ?
N3 C1 H1A 109.4 . . ?
N3 C1 H1B 109.4 . . ?
N3 C1 C7 111.2(4) . . ?
H1A C1 H1B 108.0 . . ?
C7 C1 H1A 109.4 . . ?
C7 C1 H1B 109.4 . . ?
C6 C5 N1 108.4(5) . . ?
C6 C5 H5 125.8 . . ?
N1 C5 H5 125.8 . . ?
F10 B8 F9 110.7(5) . 2_665 ?
F10 B8 F9 110.7(5) . . ?
F10 B8 F9 110.7(5) . 3_565 ?
F9 B8 F9 108.3(5) 3_565 . ?
F9 B8 F9 108.3(5) 3_565 2_665 ?
F9 B8 F9 108.3(5) 2_665 . ?
C1 C7 C7 112.0(5) . 4_665 ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C7 C7 H7A 109.2 4_665 . ?
C7 C7 H7B 109.2 4_665 . ?
H7A C7 H7B 107.9 . . ?

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
Fe1 N1 C5 C6 165.5(4) . . . . ?
N2 N3 C6 C5 -0.9(6) . . . . ?
N2 N3 C1 C7 -105.5(5) . . . . ?
N2 N1 C5 C6 -0.4(6) . . . . ?
N3 N2 N1 Fe1 -167.7(3) . . . . ?
N3 N2 N1 C5 -0.2(5) . . . . ?
N3 C6 C5 N1 0.8(6) . . . . ?
N3 C1 C7 C7 59.3(7) . . . 4_665 ?
C6 N3 C1 C7 66.3(7) . . . . ?
N1 N2 N3 C6 0.7(5) . . . . ?
N1 N2 N3 C1 173.9(4) . . . . ?
C1 N3 C6 C5 -173.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1007071'
#######################################################################
#
#                 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_bbtr31c_10k_hs_m
_audit_creation_date             2014-06-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H36 Fe0.31 N18 Zn0.69, 2(B1 F4)'
_chemical_formula_sum            'C24 H36 B2 F8 Fe0.31 N18 Zn0.69'
_chemical_formula_weight         812.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 N18 C24 H36 B6 F12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3440 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3030 1.3800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.5915(3)
_cell_length_b                   11.5915(3)
_cell_length_c                   7.5372(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     877.04(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      27.7720
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3555
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.612
_diffrn_reflns_theta_max         24.090
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_temperature      10
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi      0.50  360.00   0.5000    0.9977
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     719
;
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_orient_matrix_UB_11      0.0304903000
_diffrn_orient_matrix_UB_12      0.0118810000
_diffrn_orient_matrix_UB_13      -0.0825594000
_diffrn_orient_matrix_UB_21      -0.0495794000
_diffrn_orient_matrix_UB_22      0.0098724000
_diffrn_orient_matrix_UB_23      -0.0356856000
_diffrn_orient_matrix_UB_31      0.0373435000
_diffrn_orient_matrix_UB_32      0.0673734000
_diffrn_orient_matrix_UB_33      0.0198078000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.69412
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                928
_reflns_number_total             969
_reflns_odcompleteness_completeness 94.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.71
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla et al., 2007)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+0.5246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Zn1, Fe1}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Fe1)
4. Others
 Fixed Sof: Zn1(0.11502) Fe1(0.05167)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 Zn 0.0000 1.0000 0.0000 0.0154(3) Uani 0.6901 6 d S T P . .
F2 F 0.6667 1.3333 0.1634(3) 0.0210(6) Uani 1 3 d S T P . .
F1 F 0.56035(14) 1.21364(13) 0.41163(18) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.19004(19) 1.2845(2) 0.1182(2) 0.0174(5) Uani 1 1 d . . . . .
N3 N 0.29919(19) 1.35949(19) 0.2138(3) 0.0168(5) Uani 1 1 d . . . . .
N1 N 0.14666(19) 1.15990(19) 0.1666(2) 0.0166(5) Uani 1 1 d . . . . .
C4 C 0.3280(3) 1.2840(3) 0.3222(3) 0.0199(6) Uani 1 1 d . . . . .
H4 H 0.4008 1.3133 0.4021 0.024 Uiso 1 1 calc R . . . .
C5 C 0.2291(2) 1.1569(2) 0.2908(3) 0.0182(5) Uani 1 1 d . . . . .
H5 H 0.2197 1.0792 0.3467 0.022 Uiso 1 1 calc R . . . .
B1 B 0.6667 1.3333 0.3479(6) 0.0180(10) Uani 1 3 d S T P . .
C7 C 0.5105(2) 1.5378(2) 0.0879(3) 0.0174(5) Uani 1 1 d . . . . .
H7A H 0.5635 1.5156 0.1695 0.021 Uiso 1 1 calc R . . . .
H7B H 0.5617 1.6348 0.0648 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3790(2) 1.5030(2) 0.1762(3) 0.0182(5) Uani 1 1 d . . . . .
H6A H 0.3968 1.5535 0.2884 0.022 Uiso 1 1 calc R . . . .
H6B H 0.3279 1.5296 0.0975 0.022 Uiso 1 1 calc R . . . .
Fe1 Fe 0.0000 1.0000 0.0000 0.0154(3) Uani 0.31 6 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0145(3) 0.0145(3) 0.0170(4) 0.000 0.000 0.00727(17)
F2 0.0221(8) 0.0221(8) 0.0188(12) 0.000 0.000 0.0111(4)
F1 0.0210(8) 0.0206(8) 0.0200(8) 0.0023(5) 0.0026(5) 0.0090(6)
N2 0.0150(10) 0.0156(11) 0.0202(10) -0.0010(8) -0.0003(8) 0.0065(9)
N3 0.0165(11) 0.0165(11) 0.0169(10) -0.0002(7) 0.0002(7) 0.0080(9)
N1 0.0165(10) 0.0169(10) 0.0166(10) 0.0000(8) 0.0015(8) 0.0084(8)
C4 0.0195(13) 0.0225(13) 0.0180(12) 0.0012(9) 0.0006(9) 0.0107(11)
C5 0.0187(12) 0.0205(13) 0.0171(11) 0.0013(9) 0.0015(9) 0.0110(11)
B1 0.0170(15) 0.0170(15) 0.020(2) 0.000 0.000 0.0085(7)
C7 0.0185(13) 0.0152(12) 0.0175(12) -0.0002(9) -0.0012(9) 0.0077(10)
C6 0.0172(12) 0.0149(12) 0.0211(12) 0.0013(9) 0.0021(9) 0.0071(10)
Fe1 0.0145(3) 0.0145(3) 0.0170(4) 0.000 0.000 0.00727(17)

_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 N1 2.1796(19) 4_575 ?
Zn1 N1 2.1797(19) . ?
Zn1 N1 2.1796(19) 3_465 ?
Zn1 N1 2.1796(19) 6_665 ?
Zn1 N1 2.1796(19) 2_675 ?
Zn1 N1 2.1796(19) 5_455 ?
F2 B1 1.391(5) . ?
F1 B1 1.402(2) . ?
N2 N3 1.332(3) . ?
N2 N1 1.322(3) . ?
N3 C4 1.356(3) . ?
N3 C6 1.471(3) . ?
N1 C5 1.351(3) . ?
C4 C5 1.362(4) . ?
B1 F1 1.402(2) 2_775 ?
B1 F1 1.402(2) 3_575 ?
C7 C7 1.539(4) 4_685 ?
C7 C6 1.522(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
N1 Zn1 N1 90.13(7) 4_575 6_665 ?
N1 Zn1 N1 180.0 4_575 . ?
N1 Zn1 N1 89.87(7) 5_455 . ?
N1 Zn1 N1 89.87(7) 6_665 2_675 ?
N1 Zn1 N1 180.00(8) 6_665 3_465 ?
N1 Zn1 N1 90.13(7) 4_575 5_455 ?
N1 Zn1 N1 89.87(7) 4_575 3_465 ?
N1 Zn1 N1 180.0 2_675 5_455 ?
N1 Zn1 N1 89.87(7) 6_665 . ?
N1 Zn1 N1 90.13(7) 3_465 2_675 ?
N1 Zn1 N1 90.13(7) 3_465 . ?
N1 Zn1 N1 90.13(7) 2_675 . ?
N1 Zn1 N1 90.13(7) 6_665 5_455 ?
N1 Zn1 N1 89.87(7) 4_575 2_675 ?
N1 Zn1 N1 89.87(7) 3_465 5_455 ?
N1 N2 N3 106.37(18) . . ?
N2 N3 C4 111.4(2) . . ?
N2 N3 C6 119.23(19) . . ?
C4 N3 C6 128.8(2) . . ?
N2 N1 Zn1 118.64(14) . . ?
N2 N1 C5 109.41(19) . . ?
C5 N1 Zn1 129.66(16) . . ?
N3 C4 C5 104.3(2) . . ?
N1 C5 C4 108.4(2) . . ?
F2 B1 F1 110.03(19) . 2_775 ?
F2 B1 F1 110.03(19) . . ?
F2 B1 F1 110.03(19) . 3_575 ?
F1 B1 F1 108.91(19) 2_775 3_575 ?
F1 B1 F1 108.91(19) 2_775 . ?
F1 B1 F1 108.91(19) . 3_575 ?
C6 C7 C7 111.9(2) . 4_685 ?
N3 C6 C7 111.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C5 C4 162.28(17) . . . . ?
N2 N3 C4 C5 -0.8(3) . . . . ?
N2 N3 C6 C7 -108.5(2) . . . . ?
N2 N1 C5 C4 0.1(3) . . . . ?
N3 N2 N1 Zn1 -165.01(13) . . . . ?
N3 N2 N1 C5 -0.6(2) . . . . ?
N3 C4 C5 N1 0.4(3) . . . . ?
N1 N2 N3 C4 0.9(2) . . . . ?
N1 N2 N3 C6 173.60(19) . . . . ?
C4 N3 C6 C7 62.8(3) . . . . ?
C7 C7 C6 N3 59.0(3) 4_685 . . . ?
C6 N3 C4 C5 -172.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1007072'
#######################################################################
#
#                 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_bbtr31c_10k_ls2_m
_audit_creation_date             2014-06-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H36 Fe0.31 N18 Zn0.69, 2(B1 F4)'
_chemical_formula_sum            'C24 H36 B2 F8 Fe0.31 N18 Zn0.69'
_chemical_formula_weight         812.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3440 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3030 1.3800 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   11.5302(3)
_cell_length_b                   11.5302(3)
_cell_length_c                   7.5779(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     872.47(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2348
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      27.7190
_cell_measurement_theta_min      1.9960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             417
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3567
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.612
_diffrn_reflns_theta_max         24.052
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      10
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 phi      0.50  360.00   0.5000    0.9977
omega____ theta____ kappa____ phi______ frames
   0.0000    0.0000    0.0000     -     719
;
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_orient_matrix_UB_11      -0.0305536000
_diffrn_orient_matrix_UB_12      -0.0119119000
_diffrn_orient_matrix_UB_13      -0.0821929000
_diffrn_orient_matrix_UB_21      0.0499012000
_diffrn_orient_matrix_UB_22      -0.0098822000
_diffrn_orient_matrix_UB_23      -0.0353712000
_diffrn_orient_matrix_UB_31      -0.0375619000
_diffrn_orient_matrix_UB_32      -0.0677471000
_diffrn_orient_matrix_UB_33      0.0195750000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.69412
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                906
_reflns_number_total             963
_reflns_odcompleteness_completeness 94.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.71
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+0.3096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Zn1, Fe1}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Fe1)
4. Others
 Fixed Sof: Zn1(0.11502) Fe1(0.05167)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 Zn 1.0000 1.0000 0.5000 0.0249(3) Uani 0.6901 6 d S T P . .
F2 F 0.3333 0.6667 0.6677(3) 0.0297(6) Uani 1 3 d S T P . .
F1 F 0.34815(15) 0.56041(15) 0.91382(18) 0.0347(4) Uani 1 1 d . . . . .
N2 N 0.81055(19) 0.7173(2) 0.6138(3) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.8551(2) 0.8427(2) 0.6609(3) 0.0278(5) Uani 1 1 d . . . . .
N3 N 0.7022(2) 0.6426(2) 0.7120(2) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.6753(3) 0.7191(3) 0.8207(3) 0.0312(6) Uani 1 1 d . . . . .
H4 H 0.6035 0.6901 0.9023 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7741(3) 0.8468(3) 0.7876(3) 0.0291(6) Uani 1 1 d . . . . .
H5 H 0.7844 0.9252 0.8435 0.035 Uiso 1 1 calc R . . . .
C7 C 0.4892(2) 0.4631(2) 0.5877(3) 0.0281(6) Uani 1 1 d . . . . .
H7A H 0.4361 0.4866 0.6675 0.034 Uiso 1 1 calc R . . . .
H7B H 0.4374 0.3653 0.5664 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6214(2) 0.4984(2) 0.6766(3) 0.0283(6) Uani 1 1 d . . . . .
H6A H 0.6031 0.4485 0.7891 0.034 Uiso 1 1 calc R . . . .
H6B H 0.6726 0.4706 0.5996 0.034 Uiso 1 1 calc R . . . .
B11 B 0.3333 0.6667 0.8507(6) 0.0297(11) Uani 1 3 d S T P . .
Fe1 Fe 1.0000 1.0000 0.5000 0.0249(3) Uani 0.31 6 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0250(3) 0.0250(3) 0.0247(4) 0.000 0.000 0.01252(17)
F2 0.0336(9) 0.0336(9) 0.0217(12) 0.000 0.000 0.0168(4)
F1 0.0410(9) 0.0381(8) 0.0266(8) 0.0043(6) -0.0011(6) 0.0210(7)
N2 0.0270(11) 0.0267(11) 0.0275(10) -0.0003(8) -0.0017(8) 0.0133(9)
N1 0.0276(11) 0.0297(11) 0.0277(10) -0.0038(8) -0.0039(8) 0.0154(9)
N3 0.0264(11) 0.0297(11) 0.0238(10) -0.0006(8) -0.0017(8) 0.0135(9)
C4 0.0336(14) 0.0394(15) 0.0233(12) -0.0021(10) -0.0017(10) 0.0203(12)
C5 0.0305(13) 0.0343(14) 0.0243(12) -0.0045(10) -0.0039(9) 0.0176(11)
C7 0.0314(14) 0.0270(13) 0.0256(12) 0.0024(10) 0.0003(10) 0.0143(11)
C6 0.0308(13) 0.0270(12) 0.0268(12) 0.0001(9) -0.0028(9) 0.0142(11)
B11 0.0324(17) 0.0324(17) 0.024(2) 0.000 0.000 0.0162(8)
Fe1 0.0250(3) 0.0250(3) 0.0247(4) 0.000 0.000 0.01252(17)

_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 N1 2.130(2) 5_566 ?
Zn1 N1 2.130(2) . ?
Zn1 N1 2.130(2) 6_656 ?
Zn1 N1 2.130(2) 4_776 ?
Zn1 N1 2.130(2) 2_765 ?
Zn1 N1 2.130(2) 3_675 ?
F2 B11 1.387(5) . ?
F1 B11 1.403(2) . ?
N2 N1 1.319(3) . ?
N2 N3 1.334(3) . ?
N1 C5 1.356(3) . ?
N3 C4 1.351(3) . ?
N3 C6 1.468(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(4) . ?
C5 H5 0.9500 . ?
C7 C7 1.530(4) 4_666 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.524(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
B11 F1 1.403(2) 2_665 ?
B11 F1 1.403(2) 3_565 ?

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 Zn1 N1 180.0 5_566 2_765 ?
N1 Zn1 N1 90.48(7) 2_765 . ?
N1 Zn1 N1 89.52(7) 2_765 6_656 ?
N1 Zn1 N1 89.52(7) . 6_656 ?
N1 Zn1 N1 89.52(7) 2_765 4_776 ?
N1 Zn1 N1 90.48(7) 5_566 6_656 ?
N1 Zn1 N1 90.48(7) 5_566 4_776 ?
N1 Zn1 N1 90.48(7) 4_776 6_656 ?
N1 Zn1 N1 89.52(7) 5_566 3_675 ?
N1 Zn1 N1 180.0 4_776 . ?
N1 Zn1 N1 90.48(7) 2_765 3_675 ?
N1 Zn1 N1 90.48(7) . 3_675 ?
N1 Zn1 N1 89.52(7) 4_776 3_675 ?
N1 Zn1 N1 89.52(7) 5_566 . ?
N1 Zn1 N1 180.0 6_656 3_675 ?
N1 N2 N3 106.42(19) . . ?
N2 N1 Zn1 119.21(15) . . ?
N2 N1 C5 109.4(2) . . ?
C5 N1 Zn1 129.54(17) . . ?
N2 N3 C4 111.4(2) . . ?
N2 N3 C6 119.25(19) . . ?
C4 N3 C6 128.9(2) . . ?
N3 C4 H4 127.7 . . ?
N3 C4 C5 104.7(2) . . ?
C5 C4 H4 127.7 . . ?
N1 C5 C4 108.1(2) . . ?
N1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
C7 C7 H7A 109.2 4_666 . ?
C7 C7 H7B 109.2 4_666 . ?
H7A C7 H7B 107.9 . . ?
C6 C7 C7 111.9(2) . 4_666 ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
N3 C6 C7 111.5(2) . . ?
N3 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
F2 B11 F1 109.94(19) . . ?
F2 B11 F1 109.94(19) . 2_665 ?
F2 B11 F1 109.94(19) . 3_565 ?
F1 B11 F1 109.00(19) 2_665 . ?
F1 B11 F1 109.00(19) 3_565 2_665 ?
F1 B11 F1 109.00(19) 3_565 . ?

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
Zn1 N1 C5 C4 164.02(17) . . . . ?
N2 N1 C5 C4 0.0(3) . . . . ?
N2 N3 C4 C5 -0.7(3) . . . . ?
N2 N3 C6 C7 -106.9(2) . . . . ?
N1 N2 N3 C4 0.8(2) . . . . ?
N1 N2 N3 C6 173.64(19) . . . . ?
N3 N2 N1 Zn1 -166.37(14) . . . . ?
N3 N2 N1 C5 -0.5(2) . . . . ?
N3 C4 C5 N1 0.4(3) . . . . ?
C4 N3 C6 C7 64.6(3) . . . . ?
C7 C7 C6 N3 59.1(3) 4_666 . . . ?
C6 N3 C4 C5 -172.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_database_code_depnum_ccdc_archive 'CCDC 1007073'
