# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

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

data_D18070_sq
_database_code_depnum_ccdc_archive 'CCDC 1897889'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus-Liebig-Universitaet Giessen
Germany
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[Zn(BQA)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N6 Zn'
_chemical_formula_weight         605.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   20.6945(4)
_cell_length_b                   20.6945(4)
_cell_length_c                   13.5955(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5042.4(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9567
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.48

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.980
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.137
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149185
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.1439
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9051
_reflns_number_gt                7864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.035(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9051
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.028
_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 Zn 0.07549(2) 0.50836(2) 0.49338(2) 0.01591(6) Uani 1 1 d . . . . .
N1 N 0.04116(11) 0.58422(12) 0.43854(14) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.10579(11) 0.58533(12) 0.60725(14) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.12870(12) 0.47005(12) 0.59869(14) 0.0174(4) Uani 1 1 d . . . . .
N11 N 0.17375(11) 0.55905(12) 0.39699(14) 0.0166(4) Uani 1 1 d . . . . .
N12 N 0.05002(12) 0.42823(12) 0.38628(14) 0.0175(4) Uani 1 1 d . . . . .
N13 N -0.03453(11) 0.41883(12) 0.53797(14) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.01037(14) 0.58180(16) 0.35217(19) 0.0243(6) Uani 1 1 d . . . . .
H1 H -0.002597 0.540317 0.310304 0.029 Uiso 1 1 calc R U . . .
C2 C -0.00388(15) 0.63782(16) 0.3199(2) 0.0296(6) Uani 1 1 d . . . . .
H2 H -0.024911 0.634853 0.256775 0.036 Uiso 1 1 calc R U . . .
C3 C 0.01283(16) 0.69627(17) 0.3802(2) 0.0293(6) Uani 1 1 d . . . . .
H3 H 0.002097 0.733831 0.359873 0.035 Uiso 1 1 calc R U . . .
C4 C 0.04590(15) 0.70196(15) 0.4726(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.06068(13) 0.64416(13) 0.49956(19) 0.0181(5) Uani 1 1 d . . . . .
C6 C 0.09770(13) 0.64622(14) 0.59056(17) 0.0176(5) Uani 1 1 d . . . . .
C7 C 0.12326(15) 0.71112(15) 0.64676(19) 0.0247(6) Uani 1 1 d . . . . .
H7 H 0.151680 0.717075 0.704387 0.030 Uiso 1 1 calc R U . . .
C8 C 0.10788(16) 0.76801(16) 0.6200(2) 0.0282(6) Uani 1 1 d . . . . .
H8 H 0.124847 0.810401 0.661446 0.034 Uiso 1 1 calc R U . . .
C9 C 0.06938(17) 0.76408(17) 0.5364(2) 0.0305(6) Uani 1 1 d . . . . .
H9 H 0.058462 0.802422 0.521186 0.037 Uiso 1 1 calc R U . . .
C10 C 0.13063(13) 0.56970(14) 0.69195(16) 0.0163(5) Uani 1 1 d . . . . .
C11 C 0.13870(14) 0.60082(14) 0.78631(17) 0.0191(5) Uani 1 1 d . . . . .
H11 H 0.125463 0.638152 0.796457 0.023 Uiso 1 1 calc R U . . .
C12 C 0.16591(15) 0.57799(16) 0.86593(18) 0.0247(6) Uani 1 1 d . . . . .
H12 H 0.170121 0.600313 0.928421 0.030 Uiso 1 1 calc R U . . .
C13 C 0.18641(14) 0.52530(15) 0.85708(17) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.207200 0.513077 0.911364 0.026 Uiso 1 1 calc R U . . .
C14 C 0.17617(14) 0.48890(15) 0.76530(18) 0.0202(5) Uani 1 1 d . . . . .
C15 C 0.14622(13) 0.50902(14) 0.68538(17) 0.0169(5) Uani 1 1 d . . . . .
C16 C 0.19233(15) 0.43060(16) 0.75011(19) 0.0248(6) Uani 1 1 d . . . . .
H16 H 0.214740 0.417223 0.801196 0.030 Uiso 1 1 calc R U . . .
C17 C 0.17581(16) 0.39373(16) 0.6625(2) 0.0271(6) Uani 1 1 d . . . . .
H17 H 0.187021 0.355068 0.651353 0.033 Uiso 1 1 calc R U . . .
C18 C 0.14160(14) 0.41446(15) 0.58872(18) 0.0225(5) Uani 1 1 d . . . . .
H18 H 0.127256 0.386837 0.529083 0.027 Uiso 1 1 calc R U . . .
C21 C 0.23512(14) 0.62431(14) 0.40755(18) 0.0201(5) Uani 1 1 d . . . . .
H21 H 0.240986 0.652130 0.465758 0.024 Uiso 1 1 calc R U . . .
C22 C 0.29218(13) 0.65455(15) 0.33668(19) 0.0211(5) Uani 1 1 d . . . . .
H22 H 0.336449 0.700875 0.347734 0.025 Uiso 1 1 calc R U . . .
C23 C 0.28237(14) 0.61558(15) 0.25131(18) 0.0205(5) Uani 1 1 d . . . . .
H23 H 0.319952 0.635282 0.202045 0.025 Uiso 1 1 calc R U . . .
C24 C 0.21672(14) 0.54623(14) 0.23592(17) 0.0184(5) Uani 1 1 d . . . . .
C25 C 0.16336(13) 0.51889(14) 0.31284(16) 0.0158(5) Uani 1 1 d . . . . .
C26 C 0.09442(13) 0.44794(14) 0.30452(16) 0.0164(5) Uani 1 1 d . . . . .
C27 C 0.08093(15) 0.41267(15) 0.21298(17) 0.0208(5) Uani 1 1 d . . . . .
H27 H 0.034942 0.367993 0.202108 0.025 Uiso 1 1 calc R U . . .
C28 C 0.13371(16) 0.44171(16) 0.13672(17) 0.0240(6) Uani 1 1 d . . . . .
H28 H 0.122301 0.415741 0.075847 0.029 Uiso 1 1 calc R U . . .
C29 C 0.20098(15) 0.50601(15) 0.14674(17) 0.0231(5) Uani 1 1 d . . . . .
H29 H 0.236390 0.523263 0.094751 0.028 Uiso 1 1 calc R U . . .
C30 C -0.00902(14) 0.35867(14) 0.40420(17) 0.0184(5) Uani 1 1 d . . . . .
C31 C -0.02807(16) 0.29117(16) 0.3594(2) 0.0266(6) Uani 1 1 d . . . . .
H31 H 0.003536 0.290106 0.309492 0.032 Uiso 1 1 calc R U . . .
C32 C -0.09289(17) 0.22414(16) 0.3855(2) 0.0313(7) Uani 1 1 d . . . . .
H32 H -0.103919 0.179474 0.352051 0.038 Uiso 1 1 calc R U . . .
C33 C -0.14003(17) 0.22138(16) 0.4570(2) 0.0323(7) Uani 1 1 d . . . . .
H33 H -0.184503 0.175940 0.471077 0.039 Uiso 1 1 calc R U . . .
C34 C -0.12202(15) 0.28731(15) 0.51050(18) 0.0232(6) Uani 1 1 d . . . . .
C35 C -0.05578(13) 0.35480(14) 0.48600(18) 0.0175(5) Uani 1 1 d . . . . .
C36 C -0.16474(16) 0.28975(17) 0.5894(2) 0.0293(6) Uani 1 1 d . . . . .
H36 H -0.210062 0.246155 0.606680 0.035 Uiso 1 1 calc R U . . .
C37 C -0.14193(16) 0.35377(17) 0.6412(2) 0.0294(6) Uani 1 1 d . . . . .
H37 H -0.170246 0.355004 0.695478 0.035 Uiso 1 1 calc R U . . .
C38 C -0.07585(15) 0.41786(16) 0.61308(19) 0.0236(6) Uani 1 1 d . . . . .
H38 H -0.059971 0.462542 0.649358 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N12 2.067(2) . ?
Zn1 N2 2.080(2) . ?
Zn1 N1 2.154(2) . ?
Zn1 N3 2.183(2) . ?
Zn1 N13 2.183(2) . ?
Zn1 N11 2.195(2) . ?
N1 C1 1.325(3) . ?
N1 C5 1.374(3) . ?
N2 C10 1.364(3) . ?
N2 C6 1.371(3) . ?
N3 C18 1.311(3) . ?
N3 C15 1.371(3) . ?
N11 C21 1.320(3) . ?
N11 C25 1.367(3) . ?
N12 C30 1.366(3) . ?
N12 C26 1.368(3) . ?
N13 C38 1.326(3) . ?
N13 C35 1.366(3) . ?
C1 C2 1.402(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.420(4) . ?
C4 C5 1.423(4) . ?
C5 C6 1.445(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.412(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.407(3) . ?
C10 C15 1.447(3) . ?
C11 C12 1.406(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(3) . ?
C14 C16 1.419(4) . ?
C16 C17 1.362(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.406(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.413(3) . ?
C24 C25 1.417(3) . ?
C25 C26 1.452(3) . ?
C26 C27 1.399(3) . ?
C27 C28 1.405(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.388(4) . ?
C30 C35 1.450(3) . ?
C31 C32 1.410(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.358(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(4) . ?
C33 H33 0.9500 . ?
C34 C36 1.407(4) . ?
C34 C35 1.424(3) . ?
C36 C37 1.360(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Zn1 N2 175.29(8) . . ?
N12 Zn1 N1 107.22(8) . . ?
N2 Zn1 N1 77.44(8) . . ?
N12 Zn1 N3 98.24(8) . . ?
N2 Zn1 N3 77.08(8) . . ?
N1 Zn1 N3 154.40(8) . . ?
N12 Zn1 N13 77.02(8) . . ?
N2 Zn1 N13 103.31(8) . . ?
N1 Zn1 N13 97.50(8) . . ?
N3 Zn1 N13 90.64(8) . . ?
N12 Zn1 N11 76.50(8) . . ?
N2 Zn1 N11 103.05(8) . . ?
N1 Zn1 N11 90.53(8) . . ?
N3 Zn1 N11 92.88(7) . . ?
N13 Zn1 N11 153.53(8) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Zn1 127.36(19) . . ?
C5 N1 Zn1 113.18(16) . . ?
C10 N2 C6 126.3(2) . . ?
C10 N2 Zn1 116.85(16) . . ?
C6 N2 Zn1 116.88(15) . . ?
C18 N3 C15 119.7(2) . . ?
C18 N3 Zn1 127.71(17) . . ?
C15 N3 Zn1 112.54(16) . . ?
C21 N11 C25 119.5(2) . . ?
C21 N11 Zn1 127.70(17) . . ?
C25 N11 Zn1 112.50(16) . . ?
C30 N12 C26 124.9(2) . . ?
C30 N12 Zn1 117.04(15) . . ?
C26 N12 Zn1 117.98(17) . . ?
C38 N13 C35 119.4(2) . . ?
C38 N13 Zn1 128.17(18) . . ?
C35 N13 Zn1 111.89(15) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C9 123.6(3) . . ?
C3 C4 C5 117.4(3) . . ?
C9 C4 C5 118.9(2) . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C6 117.1(2) . . ?
C4 C5 C6 122.0(2) . . ?
N2 C6 C7 129.1(2) . . ?
N2 C6 C5 114.9(2) . . ?
C7 C6 C5 115.9(2) . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C4 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
N2 C10 C11 129.3(2) . . ?
N2 C10 C15 115.3(2) . . ?
C11 C10 C15 115.2(2) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 122.7(2) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 C16 117.6(2) . . ?
C13 C14 C16 122.9(2) . . ?
N3 C15 C14 120.9(2) . . ?
N3 C15 C10 117.1(2) . . ?
C14 C15 C10 122.0(2) . . ?
C17 C16 C14 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C14 C16 H16 119.9 . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N3 C18 C17 123.1(2) . . ?
N3 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N11 C21 C22 123.1(2) . . ?
N11 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C29 C24 C23 123.1(2) . . ?
C29 C24 C25 119.6(2) . . ?
C23 C24 C25 117.2(2) . . ?
N11 C25 C24 121.4(2) . . ?
N11 C25 C26 117.2(2) . . ?
C24 C25 C26 121.4(2) . . ?
N12 C26 C27 129.7(2) . . ?
N12 C26 C25 114.3(2) . . ?
C27 C26 C25 115.8(2) . . ?
C26 C27 C28 121.6(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 122.5(2) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C24 118.7(2) . . ?
C28 C29 H29 120.6 . . ?
C24 C29 H29 120.6 . . ?
N12 C30 C31 129.5(2) . . ?
N12 C30 C35 114.6(2) . . ?
C31 C30 C35 115.8(2) . . ?
C30 C31 C32 122.1(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C36 C34 C33 123.8(3) . . ?
C36 C34 C35 117.2(3) . . ?
C33 C34 C35 118.9(2) . . ?
N13 C35 C34 121.0(2) . . ?
N13 C35 C30 117.5(2) . . ?
C34 C35 C30 121.5(2) . . ?
C37 C36 C34 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C34 C36 H36 119.6 . . ?
C36 C37 C38 118.7(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N13 C38 C37 122.8(3) . . ?
N13 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.044



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

data_D18158_sq
_database_code_depnum_ccdc_archive 'CCDC 1897891'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus-Liebig-Universitaet Giessen
Germany
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[Fe(BQA)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Fe N6'
_chemical_formula_weight         596.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8578(15)
_cell_length_b                   12.2367(15)
_cell_length_c                   12.2682(15)
_cell_angle_alpha                90.362(6)
_cell_angle_beta                 101.553(5)
_cell_angle_gamma                116.949(5)
_cell_volume                     1545.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      29.88

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.664
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.523
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43004
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6492
_reflns_number_gt                5177
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Bruker D8 Venture Dual I\mS fixed chi instrument.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+4.1644P] 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         6492
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47789(5) 0.24223(4) 0.74620(3) 0.01393(13) Uani 1 1 d . . . . .
N1 N 0.5083(3) 0.3996(2) 0.8153(2) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.6637(3) 0.3127(2) 0.7937(2) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.4924(3) 0.1020(2) 0.6889(2) 0.0152(6) Uani 1 1 d . . . . .
N21 N 0.4359(3) 0.1638(2) 0.8803(2) 0.0171(6) Uani 1 1 d . . . . .
N22 N 0.2917(3) 0.1727(2) 0.6977(2) 0.0153(5) Uani 1 1 d . . . . .
N23 N 0.4738(3) 0.3020(2) 0.5996(2) 0.0163(6) Uani 1 1 d . . . . .
C1 C 0.4218(4) 0.4381(3) 0.8218(3) 0.0201(7) Uani 1 1 d . . . . .
H1 H 0.332546 0.384109 0.790877 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4571(4) 0.5563(3) 0.8728(3) 0.0264(8) Uani 1 1 d . . . . .
H2 H 0.392629 0.581636 0.874709 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5836(4) 0.6331(3) 0.9188(3) 0.0259(8) Uani 1 1 d . . . . .
H3 H 0.608037 0.712317 0.954325 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6795(4) 0.5959(3) 0.9143(3) 0.0241(8) Uani 1 1 d . . . . .
C5 C 0.8133(4) 0.6698(3) 0.9593(3) 0.0333(9) Uani 1 1 d . . . . .
H5 H 0.844170 0.749851 0.996294 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8986(4) 0.6259(4) 0.9494(4) 0.0421(11) Uani 1 1 d . . . . .
H6 H 0.988769 0.676782 0.979294 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8566(4) 0.5068(4) 0.8959(3) 0.0368(10) Uani 1 1 d . . . . .
H7 H 0.918770 0.479151 0.891618 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7267(3) 0.4300(3) 0.8497(3) 0.0212(7) Uani 1 1 d . . . . .
C9 C 0.6373(3) 0.4764(3) 0.8606(2) 0.0201(7) Uani 1 1 d . . . . .
C10 C 0.7168(3) 0.2409(3) 0.7629(3) 0.0203(7) Uani 1 1 d . . . . .
C11 C 0.8442(4) 0.2633(4) 0.7780(3) 0.0316(9) Uani 1 1 d . . . . .
H11 H 0.912162 0.339922 0.815712 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8753(4) 0.1736(4) 0.7379(3) 0.0345(9) Uani 1 1 d . . . . .
H12 H 0.964017 0.191917 0.749535 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7823(4) 0.0624(3) 0.6834(3) 0.0279(8) Uani 1 1 d . . . . .
H13 H 0.806249 0.004447 0.657278 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6511(4) 0.0338(3) 0.6660(2) 0.0205(7) Uani 1 1 d . . . . .
C15 C 0.5479(4) -0.0799(3) 0.6137(3) 0.0243(8) Uani 1 1 d . . . . .
H15 H 0.565452 -0.142410 0.587190 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4230(4) -0.1006(3) 0.6010(3) 0.0247(8) Uani 1 1 d . . . . .
H16 H 0.352819 -0.177861 0.567091 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3990(3) -0.0055(3) 0.6388(3) 0.0200(7) Uani 1 1 d . . . . .
H17 H 0.311580 -0.019844 0.627679 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6194(3) 0.1239(3) 0.7045(2) 0.0161(6) Uani 1 1 d . . . . .
C21 C 0.5172(4) 0.1655(3) 0.9739(3) 0.0217(7) Uani 1 1 d . . . . .
H21 H 0.608180 0.210636 0.979823 0.026 Uiso 1 1 calc R U . . .
C22 C 0.4718(4) 0.1021(3) 1.0640(3) 0.0282(9) Uani 1 1 d . . . . .
H22 H 0.531920 0.105901 1.129914 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3417(4) 0.0354(3) 1.0569(3) 0.0269(8) Uani 1 1 d . . . . .
H23 H 0.310868 -0.008120 1.117210 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2529(4) 0.0314(3) 0.9592(3) 0.0238(8) Uani 1 1 d . . . . .
C25 C 0.1167(4) -0.0339(3) 0.9448(3) 0.0291(8) Uani 1 1 d . . . . .
H25 H 0.079494 -0.078240 1.002454 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0393(4) -0.0324(3) 0.8471(3) 0.0297(8) Uani 1 1 d . . . . .
H26 H -0.052276 -0.078100 0.837367 0.036 Uiso 1 1 calc R U . . .
C27 C 0.0889(4) 0.0338(3) 0.7604(3) 0.0254(8) Uani 1 1 d . . . . .
H27 H 0.030731 0.031866 0.693856 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2220(3) 0.1022(3) 0.7704(2) 0.0175(7) Uani 1 1 d . . . . .
C29 C 0.3050(3) 0.0986(3) 0.8720(2) 0.0166(7) Uani 1 1 d . . . . .
C30 C 0.2466(3) 0.2020(3) 0.5958(2) 0.0184(7) Uani 1 1 d . . . . .
C31 C 0.1226(4) 0.1774(3) 0.5393(3) 0.0269(8) Uani 1 1 d . . . . .
H31 H 0.051285 0.133131 0.572609 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1008(4) 0.2171(4) 0.4329(3) 0.0339(9) Uani 1 1 d . . . . .
H32 H 0.014633 0.199261 0.397089 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1983(4) 0.2801(3) 0.3791(3) 0.0313(9) Uani 1 1 d . . . . .
H33 H 0.179964 0.303643 0.306676 0.038 Uiso 1 1 calc R U . . .
C34 C 0.3267(4) 0.3092(3) 0.4335(3) 0.0217(7) Uani 1 1 d . . . . .
C35 C 0.4357(4) 0.3753(3) 0.3865(3) 0.0259(8) Uani 1 1 d . . . . .
H35 H 0.423595 0.400538 0.313831 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5576(4) 0.4028(3) 0.4448(3) 0.0244(8) Uani 1 1 d . . . . .
H36 H 0.630491 0.446117 0.413033 0.029 Uiso 1 1 calc R U . . .
C37 C 0.5738(3) 0.3658(3) 0.5530(3) 0.0189(7) Uani 1 1 d . . . . .
H37 H 0.659187 0.387195 0.594275 0.023 Uiso 1 1 calc R U . . .
C38 C 0.3501(3) 0.2726(3) 0.5409(2) 0.0178(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.922(3) . ?
Fe1 N22 1.928(3) . ?
Fe1 N3 1.942(2) . ?
Fe1 N1 1.946(2) . ?
Fe1 N23 1.946(3) . ?
Fe1 N21 1.947(3) . ?
N1 C1 1.322(4) . ?
N1 C9 1.371(4) . ?
N2 C8 1.378(4) . ?
N2 C10 1.380(4) . ?
N3 C17 1.316(4) . ?
N3 C18 1.376(4) . ?
N21 C21 1.337(4) . ?
N21 C29 1.367(4) . ?
N22 C28 1.372(4) . ?
N22 C30 1.374(4) . ?
N23 C37 1.334(4) . ?
N23 C38 1.377(4) . ?
C1 C2 1.413(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.352(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C4 C9 1.421(4) . ?
C5 C6 1.367(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.436(5) . ?
C10 C11 1.380(5) . ?
C10 C18 1.434(4) . ?
C11 C12 1.419(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(5) . ?
C14 C18 1.421(4) . ?
C15 C16 1.360(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.409(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(5) . ?
C24 C29 1.421(4) . ?
C25 C26 1.361(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.439(4) . ?
C30 C31 1.386(5) . ?
C30 C38 1.443(5) . ?
C31 C32 1.412(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(5) . ?
C33 H33 0.9500 . ?
C34 C38 1.411(4) . ?
C34 C35 1.419(5) . ?
C35 C36 1.362(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N22 179.48(12) . . ?
N2 Fe1 N3 83.29(11) . . ?
N22 Fe1 N3 96.97(11) . . ?
N2 Fe1 N1 82.95(11) . . ?
N22 Fe1 N1 96.79(11) . . ?
N3 Fe1 N1 166.24(12) . . ?
N2 Fe1 N23 96.58(12) . . ?
N22 Fe1 N23 82.97(11) . . ?
N3 Fe1 N23 90.82(10) . . ?
N1 Fe1 N23 90.86(10) . . ?
N2 Fe1 N21 97.46(12) . . ?
N22 Fe1 N21 82.99(11) . . ?
N3 Fe1 N21 90.31(10) . . ?
N1 Fe1 N21 91.37(10) . . ?
N23 Fe1 N21 165.95(12) . . ?
C1 N1 C9 119.2(3) . . ?
C1 N1 Fe1 128.0(2) . . ?
C9 N1 Fe1 112.7(2) . . ?
C8 N2 C10 128.5(3) . . ?
C8 N2 Fe1 116.0(2) . . ?
C10 N2 Fe1 115.5(2) . . ?
C17 N3 C18 118.9(3) . . ?
C17 N3 Fe1 128.5(2) . . ?
C18 N3 Fe1 112.55(19) . . ?
C21 N21 C29 119.0(3) . . ?
C21 N21 Fe1 128.4(2) . . ?
C29 N21 Fe1 112.6(2) . . ?
C28 N22 C30 128.6(3) . . ?
C28 N22 Fe1 115.6(2) . . ?
C30 N22 Fe1 115.7(2) . . ?
C37 N23 C38 119.1(3) . . ?
C37 N23 Fe1 128.0(2) . . ?
C38 N23 Fe1 112.9(2) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 124.2(3) . . ?
C5 C4 C9 118.3(3) . . ?
C3 C4 C9 117.5(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N2 C8 C7 131.5(3) . . ?
N2 C8 C9 111.7(3) . . ?
C7 C8 C9 116.7(3) . . ?
N1 C9 C4 121.3(3) . . ?
N1 C9 C8 116.6(3) . . ?
C4 C9 C8 122.1(3) . . ?
C11 C10 N2 131.3(3) . . ?
C11 C10 C18 116.5(3) . . ?
N2 C10 C18 112.1(3) . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 123.9(3) . . ?
C13 C14 C18 118.5(3) . . ?
C15 C14 C18 117.6(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N3 C17 C16 122.9(3) . . ?
N3 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N3 C18 C14 121.3(3) . . ?
N3 C18 C10 116.4(3) . . ?
C14 C18 C10 122.2(3) . . ?
N21 C21 C22 121.9(3) . . ?
N21 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 123.6(3) . . ?
C23 C24 C29 117.5(3) . . ?
C25 C24 C29 118.8(3) . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 122.8(4) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N22 C28 C27 131.1(3) . . ?
N22 C28 C29 112.0(3) . . ?
C27 C28 C29 116.9(3) . . ?
N21 C29 C24 121.9(3) . . ?
N21 C29 C28 116.6(3) . . ?
C24 C29 C28 121.4(3) . . ?
N22 C30 C31 131.7(3) . . ?
N22 C30 C38 112.2(3) . . ?
C31 C30 C38 116.1(3) . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 122.9(4) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C38 119.1(3) . . ?
C33 C34 C35 123.5(3) . . ?
C38 C34 C35 117.4(3) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N23 C37 C36 122.5(3) . . ?
N23 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
N23 C38 C34 121.6(3) . . ?
N23 C38 C30 116.0(3) . . ?
C34 C38 C30 122.4(3) . . ?

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.091



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

data_D19018
_database_code_depnum_ccdc_archive 'CCDC 1897892'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus-Liebig-Universitaet Giessen
Germany
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_D19018              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: Very small crystals of poor quality. Better crystals could not be
          obtained by sublimation, which was required to get crystals with
          no solvent in the crystal lattice.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[Zn(BQA)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N6 Zn'
_chemical_formula_weight         605.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.5616(9)
_cell_length_b                   13.4711(6)
_cell_length_c                   22.5945(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.988(3)
_cell_angle_gamma                90
_cell_volume                     5439.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9782
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      74.51

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    1.556
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95886
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         72.109
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5366
_reflns_number_gt                4666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²] 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         5366
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.3765
_refine_ls_wR_factor_gt          0.3658
_refine_ls_goodness_of_fit_ref   1.908
_refine_ls_restrained_S_all      1.908
_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 Zn 0.66175(5) 0.56796(6) 0.70117(4) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.5642(3) 0.6657(4) 0.6626(3) 0.0202(11) Uani 1 1 d . . . . .
N2 N 0.6909(3) 0.6715(4) 0.6465(3) 0.0216(11) Uani 1 1 d . . . . .
N3 N 0.7705(3) 0.5175(4) 0.7101(3) 0.0217(12) Uani 1 1 d . . . . .
N21 N 0.7092(3) 0.6199(4) 0.8012(3) 0.0228(12) Uani 1 1 d . . . . .
N22 N 0.6308(3) 0.4575(4) 0.7496(3) 0.0222(12) Uani 1 1 d . . . . .
N23 N 0.6053(3) 0.4608(4) 0.6241(3) 0.0201(11) Uani 1 1 d . . . . .
C1 C 0.5003(4) 0.6554(5) 0.6686(4) 0.0261(14) Uani 1 1 d . . . . .
H1 H 0.493982 0.599877 0.691855 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4407(4) 0.7241(6) 0.6418(4) 0.0299(16) Uani 1 1 d . . . . .
H2 H 0.395171 0.714541 0.646791 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4499(4) 0.8047(6) 0.6085(4) 0.0272(15) Uani 1 1 d . . . . .
H3 H 0.409979 0.850512 0.589386 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5173(4) 0.8198(5) 0.6025(3) 0.0231(14) Uani 1 1 d . . . . .
C5 C 0.5334(4) 0.9043(5) 0.5728(3) 0.0258(14) Uani 1 1 d . . . . .
H5 H 0.496486 0.954141 0.553866 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6016(5) 0.9131(5) 0.5716(4) 0.0260(14) Uani 1 1 d . . . . .
H6 H 0.612538 0.971954 0.553976 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6576(4) 0.8390(5) 0.5953(3) 0.0214(13) Uani 1 1 d . . . . .
H7 H 0.704324 0.848721 0.592622 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6446(4) 0.7514(5) 0.6227(3) 0.0200(13) Uani 1 1 d . . . . .
C9 C 0.5742(4) 0.7453(5) 0.6294(3) 0.0196(13) Uani 1 1 d . . . . .
C11 C 0.8096(5) 0.4427(5) 0.7456(4) 0.0290(16) Uani 1 1 d . . . . .
H11 H 0.792395 0.410755 0.774441 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8758(5) 0.4088(6) 0.7422(4) 0.0348(18) Uani 1 1 d . . . . .
H12 H 0.903042 0.355299 0.768611 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9006(4) 0.4542(6) 0.7000(4) 0.0307(16) Uani 1 1 d . . . . .
H13 H 0.945594 0.432479 0.697581 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8593(4) 0.5330(5) 0.6603(3) 0.0249(14) Uani 1 1 d . . . . .
C15 C 0.8792(4) 0.5786(6) 0.6140(4) 0.0287(15) Uani 1 1 d . . . . .
H15 H 0.922437 0.557609 0.608231 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8353(5) 0.6540(6) 0.5769(4) 0.0289(15) Uani 1 1 d . . . . .
H16 H 0.848245 0.683780 0.544716 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7718(4) 0.6885(5) 0.5852(3) 0.0239(14) Uani 1 1 d . . . . .
H17 H 0.742862 0.740635 0.558378 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7501(4) 0.6474(5) 0.6323(3) 0.0205(13) Uani 1 1 d . . . . .
C19 C 0.7944(4) 0.5642(5) 0.6683(3) 0.0224(14) Uani 1 1 d . . . . .
C21 C 0.7504(5) 0.6991(6) 0.8248(4) 0.0310(16) Uani 1 1 d . . . . .
H21 H 0.762139 0.740355 0.796118 0.037 Uiso 1 1 calc R U . . .
C22 C 0.7782(5) 0.7256(7) 0.8907(5) 0.0369(18) Uani 1 1 d . . . . .
H22 H 0.807131 0.784168 0.905899 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7626(4) 0.6655(7) 0.9327(4) 0.0333(17) Uani 1 1 d . . . . .
H23 H 0.781427 0.681914 0.977419 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7183(4) 0.5786(6) 0.9095(4) 0.0274(15) Uani 1 1 d . . . . .
C25 C 0.6960(5) 0.5170(6) 0.9493(4) 0.0335(17) Uani 1 1 d . . . . .
H25 H 0.714846 0.527854 0.994681 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6464(6) 0.4411(6) 0.9207(4) 0.0358(18) Uani 1 1 d . . . . .
H26 H 0.628735 0.401878 0.946482 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6211(5) 0.4201(5) 0.8540(4) 0.0285(15) Uani 1 1 d . . . . .
H27 H 0.585609 0.368415 0.836116 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6463(4) 0.4723(5) 0.8133(3) 0.0219(13) Uani 1 1 d . . . . .
C29 C 0.6924(4) 0.5584(5) 0.8421(3) 0.0230(14) Uani 1 1 d . . . . .
C31 C 0.5923(4) 0.4694(5) 0.5624(4) 0.0261(14) Uani 1 1 d . . . . .
H31 H 0.607549 0.528338 0.548099 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5565(5) 0.3943(6) 0.5168(4) 0.0284(15) Uani 1 1 d . . . . .
H32 H 0.546375 0.402792 0.472266 0.034 Uiso 1 1 calc R U . . .
C33 C 0.5369(5) 0.3092(5) 0.5387(4) 0.0294(15) Uani 1 1 d . . . . .
H33 H 0.511863 0.258104 0.508675 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5529(4) 0.2954(6) 0.6048(4) 0.0268(14) Uani 1 1 d . . . . .
C35 C 0.5416(5) 0.2041(6) 0.6307(4) 0.0377(18) Uani 1 1 d . . . . .
H35 H 0.519342 0.149163 0.603168 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5636(6) 0.1968(6) 0.6969(4) 0.0378(19) Uani 1 1 d . . . . .
H36 H 0.559042 0.134788 0.714893 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5925(5) 0.2782(5) 0.7383(4) 0.0287(15) Uani 1 1 d . . . . .
H37 H 0.605614 0.269907 0.783369 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6027(4) 0.3715(5) 0.7154(3) 0.0210(13) Uani 1 1 d . . . . .
C39 C 0.5864(4) 0.3764(5) 0.6470(3) 0.0217(13) 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 N22 2.078(6) . ?
Zn1 N2 2.090(6) . ?
Zn1 N3 2.164(6) . ?
Zn1 N21 2.180(6) . ?
Zn1 N23 2.184(6) . ?
Zn1 N1 2.187(6) . ?
N1 C1 1.319(10) . ?
N1 C9 1.368(9) . ?
N2 C18 1.361(9) . ?
N2 C8 1.369(9) . ?
N3 C11 1.321(9) . ?
N3 C19 1.365(10) . ?
N21 C21 1.312(10) . ?
N21 C29 1.377(10) . ?
N22 C28 1.361(10) . ?
N22 C38 1.377(9) . ?
N23 C31 1.317(10) . ?
N23 C39 1.361(9) . ?
C1 C2 1.417(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(11) . ?
C4 C9 1.436(9) . ?
C5 C6 1.350(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.448(10) . ?
C11 C12 1.403(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(12) . ?
C14 C19 1.418(10) . ?
C15 C16 1.373(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.447(9) . ?
C21 C22 1.409(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.424(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(12) . ?
C24 C29 1.423(10) . ?
C25 C26 1.377(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.452(10) . ?
C31 C32 1.410(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.418(12) . ?
C34 C39 1.422(10) . ?
C35 C36 1.381(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.446(10) . ?

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
N22 Zn1 N2 175.6(2) . . ?
N22 Zn1 N3 102.2(2) . . ?
N2 Zn1 N3 76.7(2) . . ?
N22 Zn1 N21 77.1(2) . . ?
N2 Zn1 N21 107.1(2) . . ?
N3 Zn1 N21 90.9(2) . . ?
N22 Zn1 N23 77.6(2) . . ?
N2 Zn1 N23 98.1(2) . . ?
N3 Zn1 N23 91.5(2) . . ?
N21 Zn1 N23 154.5(2) . . ?
N22 Zn1 N1 104.3(2) . . ?
N2 Zn1 N1 76.5(2) . . ?
N3 Zn1 N1 153.1(2) . . ?
N21 Zn1 N1 98.9(2) . . ?
N23 Zn1 N1 90.2(2) . . ?
C1 N1 C9 119.4(6) . . ?
C1 N1 Zn1 127.3(5) . . ?
C9 N1 Zn1 113.3(4) . . ?
C18 N2 C8 125.9(6) . . ?
C18 N2 Zn1 116.3(4) . . ?
C8 N2 Zn1 117.5(5) . . ?
C11 N3 C19 119.7(7) . . ?
C11 N3 Zn1 127.0(5) . . ?
C19 N3 Zn1 113.0(4) . . ?
C21 N21 C29 119.4(7) . . ?
C21 N21 Zn1 127.9(5) . . ?
C29 N21 Zn1 112.7(5) . . ?
C28 N22 C38 125.7(6) . . ?
C28 N22 Zn1 117.7(5) . . ?
C38 N22 Zn1 116.3(5) . . ?
C31 N23 C39 120.7(6) . . ?
C31 N23 Zn1 127.1(5) . . ?
C39 N23 Zn1 112.1(4) . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 124.2(6) . . ?
C3 C4 C9 117.2(7) . . ?
C5 C4 C9 118.5(7) . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 123.3(7) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N2 C8 C7 128.7(6) . . ?
N2 C8 C9 114.9(6) . . ?
C7 C8 C9 116.4(6) . . ?
N1 C9 C4 121.4(6) . . ?
N1 C9 C8 117.1(6) . . ?
C4 C9 C8 121.5(6) . . ?
N3 C11 C12 122.3(7) . . ?
N3 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.1(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 123.0(7) . . ?
C15 C14 C19 120.1(7) . . ?
C13 C14 C19 116.9(7) . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.9(7) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N2 C18 C17 129.1(6) . . ?
N2 C18 C19 115.1(6) . . ?
C17 C18 C19 115.7(6) . . ?
N3 C19 C14 121.9(6) . . ?
N3 C19 C18 116.8(6) . . ?
C14 C19 C18 121.3(7) . . ?
N21 C21 C22 123.0(8) . . ?
N21 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.9(8) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C29 120.1(7) . . ?
C25 C24 C23 123.1(7) . . ?
C29 C24 C23 116.7(7) . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 121.7(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 122.6(8) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N22 C28 C27 129.6(7) . . ?
N22 C28 C29 114.9(6) . . ?
C27 C28 C29 115.4(7) . . ?
N21 C29 C24 121.8(7) . . ?
N21 C29 C28 117.1(6) . . ?
C24 C29 C28 121.2(7) . . ?
N23 C31 C32 122.4(7) . . ?
N23 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C33 C32 C31 117.9(7) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C32 C33 C34 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 123.2(7) . . ?
C33 C34 C39 117.0(7) . . ?
C35 C34 C39 119.7(7) . . ?
C36 C35 C34 118.4(7) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C37 122.1(7) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 122.1(7) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
N22 C38 C37 129.1(6) . . ?
N22 C38 C39 115.1(6) . . ?
C37 C38 C39 115.6(6) . . ?
N23 C39 C34 120.5(7) . . ?
N23 C39 C38 117.9(6) . . ?
C34 C39 C38 121.5(6) . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.225


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

data_D19050
_database_code_depnum_ccdc_archive 'CCDC 1897893'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus-Liebig-Universitaet Giessen
Germany
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_D19050              
;
PROBLEM: Short Intra H...H Contact  H7       ..H11      .       1.89 Ang.  
RESPONSE: Short hydrogen contact forced by molecular structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[Cr(BQA)2]Cl'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Cl5 Cr N6'
_chemical_formula_weight         797.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7738(4)
_cell_length_b                   11.6879(5)
_cell_length_c                   15.3294(6)
_cell_angle_alpha                80.5576(14)
_cell_angle_beta                 78.3853(14)
_cell_angle_gamma                68.2652(14)
_cell_volume                     1747.86(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.80

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             814
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.982
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            89998
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.215
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7699
_reflns_number_gt                6032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+3.7502P] 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         7699
_refine_ls_number_parameters     478
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.46350(5) 0.75066(4) 0.74683(3) 0.01143(12) Uani 1 1 d . . . . .
N1 N 0.6637(2) 0.6448(2) 0.72780(15) 0.0139(5) Uani 1 1 d . . . . .
N2 N 0.5425(2) 0.8789(2) 0.74640(16) 0.0142(5) Uani 1 1 d . . . . .
N3 N 0.2899(2) 0.9010(2) 0.76514(16) 0.0156(5) Uani 1 1 d . . . . .
N21 N 0.4601(2) 0.7630(2) 0.61263(15) 0.0140(5) Uani 1 1 d . . . . .
N22 N 0.3761(2) 0.6277(2) 0.74751(15) 0.0144(5) Uani 1 1 d . . . . .
N23 N 0.4379(3) 0.6968(2) 0.88084(16) 0.0161(5) Uani 1 1 d . . . . .
C1 C 0.7180(3) 0.5244(3) 0.71964(19) 0.0163(6) Uani 1 1 d . . . . .
H1 H 0.659764 0.477928 0.727469 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8569(3) 0.4633(3) 0.7001(2) 0.0215(7) Uani 1 1 d . . . . .
H2 H 0.892643 0.376528 0.696046 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9412(3) 0.5300(3) 0.6867(2) 0.0239(7) Uani 1 1 d . . . . .
H3 H 1.036121 0.489325 0.672602 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8883(3) 0.6589(3) 0.6936(2) 0.0192(6) Uani 1 1 d . . . . .
C5 C 0.9671(3) 0.7360(3) 0.6761(2) 0.0240(7) Uani 1 1 d . . . . .
H5 H 1.062777 0.701567 0.662208 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9034(3) 0.8610(3) 0.6794(2) 0.0236(7) Uani 1 1 d . . . . .
H6 H 0.956417 0.912780 0.665193 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7626(3) 0.9156(3) 0.7029(2) 0.0187(6) Uani 1 1 d . . . . .
H7 H 0.722805 1.002750 0.704602 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6811(3) 0.8438(3) 0.72363(18) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.7466(3) 0.7136(3) 0.71547(19) 0.0151(6) Uani 1 1 d . . . . .
C10 C 0.4523(3) 0.9949(3) 0.76638(18) 0.0138(6) Uani 1 1 d . . . . .
C11 C 0.4768(3) 1.0984(3) 0.78129(19) 0.0179(6) Uani 1 1 d . . . . .
H11 H 0.567135 1.093983 0.779457 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3693(3) 1.2095(3) 0.7990(2) 0.0207(6) Uani 1 1 d . . . . .
H12 H 0.389194 1.278963 0.808148 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2376(3) 1.2212(3) 0.8037(2) 0.0220(7) Uani 1 1 d . . . . .
H13 H 0.167442 1.298167 0.814397 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2063(3) 1.1180(3) 0.7924(2) 0.0188(6) Uani 1 1 d . . . . .
C15 C 0.0739(3) 1.1192(3) 0.7974(2) 0.0255(7) Uani 1 1 d . . . . .
H15 H -0.000889 1.193215 0.808351 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0524(3) 1.0144(3) 0.7867(2) 0.0264(7) Uani 1 1 d . . . . .
H16 H -0.036866 1.015460 0.789365 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1635(3) 0.9058(3) 0.7717(2) 0.0208(6) Uani 1 1 d . . . . .
H17 H 0.147796 0.832689 0.766122 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3134(3) 1.0058(3) 0.77452(18) 0.0151(6) Uani 1 1 d . . . . .
C21 C 0.5097(3) 0.8315(3) 0.5475(2) 0.0190(6) Uani 1 1 d . . . . .
H21 H 0.553748 0.881034 0.562337 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4992(3) 0.8331(3) 0.4575(2) 0.0217(7) Uani 1 1 d . . . . .
H22 H 0.535710 0.883009 0.412343 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4360(3) 0.7622(3) 0.4355(2) 0.0214(7) Uani 1 1 d . . . . .
H23 H 0.426077 0.764503 0.374985 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3853(3) 0.6853(3) 0.50281(19) 0.0176(6) Uani 1 1 d . . . . .
C25 C 0.3279(3) 0.6025(3) 0.4846(2) 0.0208(7) Uani 1 1 d . . . . .
H25 H 0.311232 0.603272 0.425916 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2968(3) 0.5218(3) 0.5523(2) 0.0219(7) Uani 1 1 d . . . . .
H26 H 0.262519 0.463406 0.539285 0.026 Uiso 1 1 calc R U . . .
C27 C 0.3137(3) 0.5219(3) 0.6415(2) 0.0181(6) Uani 1 1 d . . . . .
H27 H 0.293845 0.461925 0.686284 0.022 Uiso 1 1 calc R U . . .
C28 C 0.3589(3) 0.6078(3) 0.66448(19) 0.0147(6) Uani 1 1 d . . . . .
C29 C 0.4007(3) 0.6873(3) 0.59199(18) 0.0139(6) Uani 1 1 d . . . . .
C30 C 0.3201(3) 0.5881(3) 0.83090(19) 0.0158(6) Uani 1 1 d . . . . .
C31 C 0.2305(3) 0.5243(3) 0.8535(2) 0.0226(7) Uani 1 1 d . . . . .
H31 H 0.200100 0.501047 0.807411 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1836(4) 0.4935(3) 0.9437(2) 0.0300(8) Uani 1 1 d . . . . .
H32 H 0.123377 0.448536 0.956827 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2221(4) 0.5263(3) 1.0129(2) 0.0309(8) Uani 1 1 d . . . . .
H33 H 0.190561 0.502783 1.073077 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3096(3) 0.5957(3) 0.9938(2) 0.0230(7) Uani 1 1 d . . . . .
C35 C 0.3506(4) 0.6402(3) 1.0594(2) 0.0319(8) Uani 1 1 d . . . . .
H35 H 0.319621 0.622949 1.120904 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4337(4) 0.7075(3) 1.0355(2) 0.0312(8) Uani 1 1 d . . . . .
H36 H 0.462354 0.735805 1.079927 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4763(3) 0.7345(3) 0.9447(2) 0.0237(7) Uani 1 1 d . . . . .
H37 H 0.534585 0.781224 0.928200 0.028 Uiso 1 1 calc R U . . .
C38 C 0.3569(3) 0.6261(3) 0.90334(19) 0.0176(6) Uani 1 1 d . . . . .
Cl41 Cl 0.15422(10) 1.00440(9) 0.54402(6) 0.0412(2) Uani 1 1 d D . . . .
Cl42 Cl 0.11916(13) 1.26146(12) 0.55147(8) 0.0566(3) Uani 1 1 d D . . . .
C41 C 0.0353(4) 1.1565(3) 0.5563(3) 0.0331(8) Uani 1 1 d D . . . .
H41A H -0.021164 1.182080 0.508111 0.040 Uiso 1 1 calc R U . . .
H41B H -0.024924 1.157303 0.614439 0.040 Uiso 1 1 calc R U . . .
Cl51 Cl 0.0869(3) 1.1889(3) 1.06287(19) 0.0671(7) Uani 0.593(2) 1 d D U P A 1
Cl52 Cl 0.3701(2) 1.04480(19) 1.01308(13) 0.0556(6) Uani 0.593(2) 1 d D U P A 1
C51 C 0.2120(9) 1.0339(10) 1.0520(8) 0.051(2) Uani 0.593(2) 1 d D U P A 1
H51A H 0.212712 0.983944 1.110778 0.062 Uiso 0.593(2) 1 calc R U P A 1
H51B H 0.188532 0.992360 1.009641 0.062 Uiso 0.593(2) 1 calc R U P A 1
Cl53 Cl 0.1451(3) 0.9502(3) 0.99631(15) 0.0324(7) Uani 0.337(2) 1 d D U P B 2
Cl54 Cl 0.1595(5) 1.1692(5) 1.0614(4) 0.0671(7) Uani 0.337(2) 1 d D U P B 2
C51A C 0.2511(16) 1.0165(16) 1.0339(16) 0.051(2) Uani 0.337(2) 1 d D U P B 2
H51C H 0.288203 0.964713 1.087020 0.062 Uiso 0.337(2) 1 calc R U P B 2
H51D H 0.327973 1.016520 0.986017 0.062 Uiso 0.337(2) 1 calc R U P B 2
Cl55 Cl 0.0166(18) 1.1637(17) 1.0149(13) 0.0671(7) Uani 0.0706(17) 1 d D U P C
3
Cl56 Cl 0.2755(19) 1.0723(17) 1.0593(12) 0.0556(6) Uani 0.0706(17) 1 d D U P C
3
C51B C 0.162(3) 1.023(3) 1.022(5) 0.051(2) Uani 0.0706(17) 1 d D U P C 3
H51E H 0.139021 0.957985 1.064753 0.062 Uiso 0.0706(17) 1 calc R U P C 3
H51F H 0.199309 0.990735 0.962449 0.062 Uiso 0.0706(17) 1 calc R U P C 3
Cl1 Cl -0.25853(7) 1.21799(7) 0.74339(5) 0.01873(16) 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
Cr1 N2 1.978(2) . ?
Cr1 N22 1.986(2) . ?
Cr1 N1 2.039(2) . ?
Cr1 N23 2.042(2) . ?
Cr1 N3 2.045(2) . ?
Cr1 N21 2.045(2) . ?
N1 C1 1.325(4) . ?
N1 C9 1.377(4) . ?
N2 C8 1.380(4) . ?
N2 C10 1.384(4) . ?
N3 C17 1.325(4) . ?
N3 C18 1.374(4) . ?
N21 C21 1.328(4) . ?
N21 C29 1.373(4) . ?
N22 C30 1.384(4) . ?
N22 C28 1.390(4) . ?
N23 C37 1.328(4) . ?
N23 C38 1.372(4) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.412(4) . ?
C4 C5 1.414(4) . ?
C5 C6 1.370(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.436(4) . ?
C10 C11 1.392(4) . ?
C10 C18 1.436(4) . ?
C11 C12 1.406(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.362(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 C18 1.413(4) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.403(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(4) . ?
C24 C29 1.415(4) . ?
C25 C26 1.362(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.439(4) . ?
C30 C31 1.386(4) . ?
C30 C38 1.434(4) . ?
C31 C32 1.409(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.417(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(5) . ?
C34 C38 1.413(4) . ?
C35 C36 1.360(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
Cl41 C41 1.779(4) . ?
Cl42 C41 1.757(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl51 C51 1.824(10) . ?
Cl52 C51 1.733(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl53 C51A 1.818(15) . ?
Cl54 C51A 1.764(14) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
Cl55 C51B 1.810(18) . ?
Cl56 C51B 1.755(18) . ?
C51B H51E 0.9900 . ?
C51B H51F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N22 177.44(10) . . ?
N2 Cr1 N1 80.51(10) . . ?
N22 Cr1 N1 102.04(10) . . ?
N2 Cr1 N23 99.77(10) . . ?
N22 Cr1 N23 80.39(10) . . ?
N1 Cr1 N23 93.73(10) . . ?
N2 Cr1 N3 80.42(10) . . ?
N22 Cr1 N3 97.03(10) . . ?
N1 Cr1 N3 160.92(10) . . ?
N23 Cr1 N3 89.76(10) . . ?
N2 Cr1 N21 99.04(10) . . ?
N22 Cr1 N21 80.78(10) . . ?
N1 Cr1 N21 90.08(9) . . ?
N23 Cr1 N21 161.17(10) . . ?
N3 Cr1 N21 92.64(10) . . ?
C1 N1 C9 119.4(3) . . ?
C1 N1 Cr1 127.7(2) . . ?
C9 N1 Cr1 112.72(18) . . ?
C8 N2 C10 127.2(2) . . ?
C8 N2 Cr1 116.31(18) . . ?
C10 N2 Cr1 116.46(19) . . ?
C17 N3 C18 119.2(3) . . ?
C17 N3 Cr1 127.9(2) . . ?
C18 N3 Cr1 112.87(19) . . ?
C21 N21 C29 119.6(2) . . ?
C21 N21 Cr1 127.6(2) . . ?
C29 N21 Cr1 112.70(18) . . ?
C30 N22 C28 127.4(2) . . ?
C30 N22 Cr1 115.49(19) . . ?
C28 N22 Cr1 116.12(18) . . ?
C37 N23 C38 119.8(3) . . ?
C37 N23 Cr1 127.3(2) . . ?
C38 N23 Cr1 112.31(19) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C9 C4 C5 118.7(3) . . ?
C9 C4 C3 116.9(3) . . ?
C5 C4 C3 124.3(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 122.5(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N2 C8 C7 129.8(3) . . ?
N2 C8 C9 113.3(2) . . ?
C7 C8 C9 116.8(3) . . ?
N1 C9 C4 121.4(3) . . ?
N1 C9 C8 116.5(3) . . ?
C4 C9 C8 122.0(3) . . ?
N2 C10 C11 129.8(3) . . ?
N2 C10 C18 113.2(2) . . ?
C11 C10 C18 116.9(3) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 124.1(3) . . ?
C15 C14 C18 117.2(3) . . ?
C13 C14 C18 118.7(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 122.4(3) . . ?
N3 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N3 C18 C14 121.7(3) . . ?
N3 C18 C10 116.6(3) . . ?
C14 C18 C10 121.7(3) . . ?
N21 C21 C22 122.2(3) . . ?
N21 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C29 119.0(3) . . ?
C25 C24 C23 123.4(3) . . ?
C29 C24 C23 117.5(3) . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 N22 130.3(3) . . ?
C27 C28 C29 116.5(3) . . ?
N22 C28 C29 113.2(2) . . ?
N21 C29 C24 121.2(3) . . ?
N21 C29 C28 117.1(2) . . ?
C24 C29 C28 121.7(3) . . ?
N22 C30 C31 129.8(3) . . ?
N22 C30 C38 113.3(3) . . ?
C31 C30 C38 116.8(3) . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 122.0(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C38 117.0(3) . . ?
C35 C34 C33 124.4(3) . . ?
C38 C34 C33 118.5(3) . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N23 C37 C36 122.1(3) . . ?
N23 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
N23 C38 C34 121.1(3) . . ?
N23 C38 C30 116.8(3) . . ?
C34 C38 C30 122.1(3) . . ?
Cl42 C41 Cl41 110.4(2) . . ?
Cl42 C41 H41A 109.6 . . ?
Cl41 C41 H41A 109.6 . . ?
Cl42 C41 H41B 109.6 . . ?
Cl41 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
Cl52 C51 Cl51 109.2(6) . . ?
Cl52 C51 H51A 109.8 . . ?
Cl51 C51 H51A 109.8 . . ?
Cl52 C51 H51B 109.8 . . ?
Cl51 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
Cl54 C51A Cl53 111.5(9) . . ?
Cl54 C51A H51C 109.3 . . ?
Cl53 C51A H51C 109.3 . . ?
Cl54 C51A H51D 109.3 . . ?
Cl53 C51A H51D 109.3 . . ?
H51C C51A H51D 108.0 . . ?
Cl56 C51B Cl55 102.3(15) . . ?
Cl56 C51B H51E 111.3 . . ?
Cl55 C51B H51E 111.3 . . ?
Cl56 C51B H51F 111.3 . . ?
Cl55 C51B H51F 111.3 . . ?
H51E C51B H51F 109.2 . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.086


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

data_D18079_sq
_database_code_depnum_ccdc_archive 'CCDC 1897890'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus-Liebig-Universitaet Giessen
Germany
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        '[Mn(BQA)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Mn N6'
_chemical_formula_weight         595.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   20.5446(5)
_cell_length_b                   20.5446(5)
_cell_length_c                   13.8346(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5057.0(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.08

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.423
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            396141
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9056
_reflns_number_gt                8072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Bruker D8 Venture Dual I\mS fixed chi instrument.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+1.1291P] 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_abs_structure_details 
; 
 Flack x determined using 3442 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9056
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_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
Mn1 Mn 0.50818(2) 0.07391(2) 0.07832(2) 0.01711(7) Uani 1 1 d . . . . .
N1 N 0.59028(11) 0.03913(10) 0.03138(14) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.59028(10) 0.10760(10) 0.19484(13) 0.0187(4) Uani 1 1 d . . . . .
N3 N 0.47398(10) 0.13079(10) 0.18847(13) 0.0189(4) Uani 1 1 d . . . . .
N21 N 0.55683(10) 0.17221(10) -0.02501(13) 0.0171(4) Uani 1 1 d . . . . .
N22 N 0.42408(10) 0.04808(10) -0.03231(13) 0.0184(4) Uani 1 1 d . . . . .
N23 N 0.41009(10) -0.03808(10) 0.11946(13) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.58801(14) 0.00571(13) -0.05153(19) 0.0292(6) Uani 1 1 d . . . . .
H1 H 0.545827 -0.009415 -0.092684 0.035 Uiso 1 1 calc R U . . .
C2 C 0.64507(14) -0.00827(14) -0.0811(2) 0.0363(6) Uani 1 1 d . . . . .
H2 H 0.641823 -0.031981 -0.141277 0.044 Uiso 1 1 calc R U . . .
C3 C 0.70517(15) 0.01274(14) -0.0220(2) 0.0347(6) Uani 1 1 d . . . . .
H3 H 0.743655 0.002418 -0.040430 0.042 Uiso 1 1 calc R U . . .
C4 C 0.71113(14) 0.04951(13) 0.06586(19) 0.0266(5) Uani 1 1 d . . . . .
C5 C 0.65120(13) 0.06218(12) 0.09081(17) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.65275(12) 0.10129(12) 0.17822(16) 0.0198(4) Uani 1 1 d . . . . .
C7 C 0.71945(13) 0.13092(13) 0.23260(19) 0.0256(5) Uani 1 1 d . . . . .
H7 H 0.724934 0.160354 0.288226 0.031 Uiso 1 1 calc R U . . .
C8 C 0.77829(14) 0.11796(15) 0.20645(19) 0.0309(6) Uani 1 1 d . . . . .
H8 H 0.822049 0.138340 0.245746 0.037 Uiso 1 1 calc R U . . .
C9 C 0.77469(15) 0.07732(15) 0.1270(2) 0.0334(6) Uani 1 1 d . . . . .
H9 H 0.814364 0.067736 0.112707 0.040 Uiso 1 1 calc R U . . .
C10 C 0.57459(12) 0.13206(11) 0.27899(15) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.60644(13) 0.14006(12) 0.37105(16) 0.0209(4) Uani 1 1 d . . . . .
H11 H 0.644064 0.126642 0.380139 0.025 Uiso 1 1 calc R U . . .
C12 C 0.58430(13) 0.16732(12) 0.45009(17) 0.0234(5) Uani 1 1 d . . . . .
H12 H 0.607015 0.171200 0.511238 0.028 Uiso 1 1 calc R U . . .
C13 C 0.53083(13) 0.18858(13) 0.44191(17) 0.0237(5) Uani 1 1 d . . . . .
H13 H 0.518864 0.209691 0.495392 0.028 Uiso 1 1 calc R U . . .
C14 C 0.49430(13) 0.17840(12) 0.35276(16) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.51354(13) 0.14777(12) 0.27333(16) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.43603(14) 0.19573(13) 0.33836(18) 0.0259(5) Uani 1 1 d . . . . .
H16 H 0.423407 0.218908 0.388697 0.031 Uiso 1 1 calc R U . . .
C17 C 0.39835(14) 0.17928(13) 0.25297(18) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.359616 0.191003 0.242876 0.033 Uiso 1 1 calc R U . . .
C18 C 0.41793(14) 0.14444(13) 0.17956(17) 0.0254(5) Uani 1 1 d . . . . .
H18 H 0.389594 0.130229 0.121353 0.031 Uiso 1 1 calc R U . . .
C21 C 0.62233(12) 0.23460(12) -0.01577(17) 0.0205(4) Uani 1 1 d . . . . .
H21 H 0.649877 0.242442 0.042392 0.025 Uiso 1 1 calc R U . . .
C22 C 0.65308(12) 0.28991(12) -0.08819(18) 0.0226(4) Uani 1 1 d . . . . .
H22 H 0.699537 0.334938 -0.078314 0.027 Uiso 1 1 calc R U . . .
C23 C 0.61475(13) 0.27747(12) -0.17290(17) 0.0233(5) Uani 1 1 d . . . . .
H23 H 0.634847 0.314052 -0.222848 0.028 Uiso 1 1 calc R U . . .
C24 C 0.54531(13) 0.21060(11) -0.18713(16) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.51745(12) 0.15964(12) -0.10837(15) 0.0170(4) Uani 1 1 d . . . . .
C26 C 0.50547(14) 0.19241(13) -0.27466(16) 0.0247(5) Uani 1 1 d . . . . .
H26 H 0.523226 0.226828 -0.327148 0.030 Uiso 1 1 calc R U . . .
C27 C 0.44067(14) 0.12445(14) -0.28356(17) 0.0253(5) Uani 1 1 d . . . . .
H27 H 0.415280 0.111167 -0.343957 0.030 Uiso 1 1 calc R U . . .
C28 C 0.41077(13) 0.07393(13) -0.20600(17) 0.0219(5) Uani 1 1 d . . . . .
H28 H 0.365785 0.027348 -0.215437 0.026 Uiso 1 1 calc R U . . .
C29 C 0.44540(12) 0.09023(12) -0.11485(15) 0.0179(4) Uani 1 1 d . . . . .
C30 C 0.35286(12) -0.01129(12) -0.01538(17) 0.0204(4) Uani 1 1 d . . . . .
C31 C 0.28629(14) -0.02865(14) -0.06187(19) 0.0289(5) Uani 1 1 d . . . . .
H31 H 0.286668 0.003716 -0.111177 0.035 Uiso 1 1 calc R U . . .
C32 C 0.21790(14) -0.09366(16) -0.0372(2) 0.0371(6) Uani 1 1 d . . . . .
H32 H 0.173543 -0.103976 -0.071137 0.045 Uiso 1 1 calc R U . . .
C33 C 0.21316(15) -0.14208(15) 0.0334(2) 0.0386(6) Uani 1 1 d . . . . .
H33 H 0.166996 -0.186867 0.045726 0.046 Uiso 1 1 calc R U . . .
C34 C 0.27749(14) -0.12476(13) 0.08762(19) 0.0293(5) Uani 1 1 d . . . . .
C35 C 0.34697(13) -0.05850(12) 0.06546(17) 0.0215(5) Uani 1 1 d . . . . .
C36 C 0.27746(16) -0.16839(14) 0.1655(2) 0.0350(6) Uani 1 1 d . . . . .
H36 H 0.232845 -0.213909 0.180818 0.042 Uiso 1 1 calc R U . . .
C37 C 0.34076(16) -0.14638(14) 0.2197(2) 0.0366(7) Uani 1 1 d . . . . .
H37 H 0.340233 -0.175414 0.273442 0.044 Uiso 1 1 calc R U . . .
C38 C 0.40646(15) -0.08001(14) 0.19414(18) 0.0278(5) Uani 1 1 d . . . . .
H38 H 0.450322 -0.064448 0.232139 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N22 2.1663(19) . ?
Mn1 N2 2.1806(19) . ?
Mn1 N1 2.2321(19) . ?
Mn1 N3 2.2366(19) . ?
Mn1 N23 2.2454(18) . ?
Mn1 N21 2.2589(18) . ?
N1 C1 1.325(3) . ?
N1 C5 1.369(3) . ?
N2 C10 1.369(3) . ?
N2 C6 1.372(3) . ?
N3 C18 1.320(3) . ?
N3 C15 1.370(3) . ?
N21 C21 1.321(3) . ?
N21 C25 1.357(3) . ?
N22 C29 1.366(3) . ?
N22 C30 1.378(3) . ?
N23 C38 1.323(3) . ?
N23 C35 1.368(3) . ?
C1 C2 1.400(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.414(4) . ?
C4 C5 1.422(3) . ?
C5 C6 1.443(3) . ?
C6 C7 1.407(3) . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.403(3) . ?
C10 C15 1.445(3) . ?
C11 C12 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(3) . ?
C14 C16 1.423(3) . ?
C16 C17 1.359(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.406(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(3) . ?
C23 H23 0.9500 . ?
C24 C26 1.404(3) . ?
C24 C25 1.418(3) . ?
C25 C29 1.457(3) . ?
C26 C27 1.370(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(3) . ?
C28 H28 0.9500 . ?
C30 C31 1.387(3) . ?
C30 C35 1.445(3) . ?
C31 C32 1.413(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.363(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(4) . ?
C33 H33 0.9500 . ?
C34 C36 1.401(4) . ?
C34 C35 1.429(3) . ?
C36 C37 1.368(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22 Mn1 N2 174.66(7) . . ?
N22 Mn1 N1 110.72(7) . . ?
N2 Mn1 N1 74.24(7) . . ?
N22 Mn1 N3 100.89(7) . . ?
N2 Mn1 N3 74.08(7) . . ?
N1 Mn1 N3 148.27(7) . . ?
N22 Mn1 N23 74.38(7) . . ?
N2 Mn1 N23 107.06(7) . . ?
N1 Mn1 N23 100.40(7) . . ?
N3 Mn1 N23 90.41(7) . . ?
N22 Mn1 N21 73.39(7) . . ?
N2 Mn1 N21 104.93(7) . . ?
N1 Mn1 N21 91.98(7) . . ?
N3 Mn1 N21 94.49(6) . . ?
N23 Mn1 N21 147.75(7) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Mn1 125.53(17) . . ?
C5 N1 Mn1 114.90(15) . . ?
C10 N2 C6 125.46(19) . . ?
C10 N2 Mn1 117.29(14) . . ?
C6 N2 Mn1 117.24(15) . . ?
C18 N3 C15 119.7(2) . . ?
C18 N3 Mn1 125.64(16) . . ?
C15 N3 Mn1 114.55(14) . . ?
C21 N21 C25 119.20(19) . . ?
C21 N21 Mn1 125.94(15) . . ?
C25 N21 Mn1 114.36(14) . . ?
C29 N22 C30 124.42(19) . . ?
C29 N22 Mn1 118.14(14) . . ?
C30 N22 Mn1 117.43(15) . . ?
C38 N23 C35 119.4(2) . . ?
C38 N23 Mn1 126.47(17) . . ?
C35 N23 Mn1 113.79(14) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C9 123.3(2) . . ?
C3 C4 C5 117.3(2) . . ?
C9 C4 C5 119.3(2) . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 117.2(2) . . ?
C4 C5 C6 121.7(2) . . ?
N2 C6 C7 128.6(2) . . ?
N2 C6 C5 115.6(2) . . ?
C7 C6 C5 115.7(2) . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 122.4(2) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C4 119.2(2) . . ?
C8 C9 H9 120.4 . . ?
C4 C9 H9 120.4 . . ?
N2 C10 C11 129.3(2) . . ?
N2 C10 C15 115.21(18) . . ?
C11 C10 C15 115.40(19) . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 118.5(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 C16 122.6(2) . . ?
C15 C14 C16 117.3(2) . . ?
N3 C15 C14 121.0(2) . . ?
N3 C15 C10 117.40(19) . . ?
C14 C15 C10 121.6(2) . . ?
C17 C16 C14 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C14 C16 H16 119.8 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 122.7(2) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N21 C21 C22 122.9(2) . . ?
N21 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C26 C24 C23 123.3(2) . . ?
C26 C24 C25 120.0(2) . . ?
C23 C24 C25 116.7(2) . . ?
N21 C25 C24 122.01(19) . . ?
N21 C25 C29 117.12(18) . . ?
C24 C25 C29 120.86(19) . . ?
C27 C26 C24 119.3(2) . . ?
C27 C26 H26 120.4 . . ?
C24 C26 H26 120.4 . . ?
C26 C27 C28 121.9(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 121.9(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
N22 C29 C28 129.5(2) . . ?
N22 C29 C25 114.58(18) . . ?
C28 C29 C25 115.77(19) . . ?
N22 C30 C31 128.5(2) . . ?
N22 C30 C35 114.9(2) . . ?
C31 C30 C35 116.4(2) . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 118.9(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C36 C34 C33 123.4(2) . . ?
C36 C34 C35 117.1(2) . . ?
C33 C34 C35 119.5(2) . . ?
N23 C35 C34 121.2(2) . . ?
N23 C35 C30 117.92(19) . . ?
C34 C35 C30 120.9(2) . . ?
C37 C36 C34 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
C34 C36 H36 119.5 . . ?
C36 C37 C38 118.5(2) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
N23 C38 C37 122.9(3) . . ?
N23 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.037



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf, hexane'
