# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_H2TPP-NH2
_database_code_depnum_ccdc_archive 'CCDC 1952439'
loop_
_audit_author_name
_audit_author_address
'HELENE CATTEY'
;University of Burgundy
France
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2ybc'

_audit_creation_date             2019-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H31 N5'
_chemical_formula_sum            'C44 H31 N5'
_chemical_formula_weight         629.74
_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 0.0033 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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7683(9)
_cell_length_b                   9.6009(5)
_cell_length_c                   12.4544(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.209(2)
_cell_angle_gamma                90
_cell_volume                     1610.60(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0756 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.8387.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ether  by slow evaporation'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_temperature      100.01
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2840
_reflns_number_total             3712
_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       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.060
_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)+(0.0560P)²+1.4297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H2(0.5) N3(0.5) H3A(0.5) H3B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
3.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C1 C 0.48101(13) 0.38515(18) 0.72342(15) 0.0212(4) Uani 1 1 d . . . . .
N1 N 0.54426(10) 0.41466(15) 0.67031(13) 0.0221(3) Uani 1 1 d . . . . .
H1 H 0.526996 0.457788 0.602429 0.027 Uiso 1 1 calc R . . . .
C2 C 0.53928(13) 0.31313(18) 0.83134(15) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.515941 0.278772 0.886913 0.027 Uiso 0.5 1 calc R . P A 2
N2 N 0.64069(11) 0.48526(15) 0.51499(12) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.63410(13) 0.30314(18) 0.83936(15) 0.0230(4) Uani 1 1 d . . . . .
H3 H 0.688286 0.260566 0.901870 0.028 Uiso 1 1 calc R . . . .
N3 N 0.5092(2) 0.2625(4) 0.9140(3) 0.0306(7) Uani 0.5 1 d . . P B 1
H3A H 0.551975 0.220341 0.977134 0.037 Uiso 0.5 1 calc R . P B 1
H3B H 0.446939 0.272005 0.903995 0.037 Uiso 0.5 1 calc R . P B 1
C4 C 0.63810(13) 0.36717(18) 0.73845(15) 0.0224(4) Uani 1 1 d . . . . .
C5 C 0.72122(13) 0.37530(18) 0.71121(15) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.72107(13) 0.43014(18) 0.60692(15) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.80896(13) 0.43461(18) 0.58175(15) 0.0230(4) Uani 1 1 d . . . . .
H7 H 0.873672 0.403142 0.631434 0.028 Uiso 1 1 calc R . . . .
C8 C 0.78064(13) 0.49189(18) 0.47460(15) 0.0221(4) Uani 1 1 d . . . . .
H8 H 0.821479 0.508200 0.433560 0.026 Uiso 1 1 calc R . . . .
C9 C 0.67573(13) 0.52420(17) 0.43331(15) 0.0207(4) Uani 1 1 d . . . . .
C10 C 0.62011(13) 0.58420(17) 0.32249(15) 0.0208(4) Uani 1 1 d . . . . .
C11 C 0.81687(13) 0.32147(19) 0.80249(16) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.86415(14) 0.2068(2) 0.77941(18) 0.0304(4) Uani 1 1 d . . . . .
H12 H 0.835571 0.162212 0.704832 0.036 Uiso 1 1 calc R . . . .
C13 C 0.95324(15) 0.1573(2) 0.8654(2) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.985484 0.079888 0.848726 0.046 Uiso 1 1 calc R . . . .
C14 C 0.99458(15) 0.2202(2) 0.97429(19) 0.0383(5) Uani 1 1 d . . . . .
H14 H 1.054896 0.185638 1.032852 0.046 Uiso 1 1 calc R . . . .
C15 C 0.94824(14) 0.3335(2) 0.99827(18) 0.0359(5) Uani 1 1 d . . . . .
H15 H 0.976584 0.376736 1.073453 0.043 Uiso 1 1 calc R . . . .
C16 C 0.86027(14) 0.3843(2) 0.91252(17) 0.0286(4) Uani 1 1 d . . . . .
H16 H 0.829318 0.463062 0.929281 0.034 Uiso 1 1 calc R . . . .
C17 C 0.67416(13) 0.61549(18) 0.24677(15) 0.0223(4) Uani 1 1 d . . . . .
C18 C 0.65575(16) 0.5389(2) 0.14557(18) 0.0360(5) Uani 1 1 d . . . . .
H18 H 0.607725 0.466411 0.123502 0.043 Uiso 1 1 calc R . . . .
C19 C 0.70698(18) 0.5673(3) 0.0763(2) 0.0434(6) Uani 1 1 d . . . . .
H19 H 0.692494 0.515947 0.005913 0.052 Uiso 1 1 calc R . . . .
C20 C 0.77904(15) 0.6699(2) 0.10920(18) 0.0348(5) Uani 1 1 d . . . . .
H20 H 0.815382 0.687323 0.062887 0.042 Uiso 1 1 calc R . . . .
C21 C 0.79781(14) 0.7468(2) 0.20945(17) 0.0300(4) Uani 1 1 d . . . . .
H21 H 0.847099 0.817513 0.232310 0.036 Uiso 1 1 calc R . . . .
C22 C 0.74502(13) 0.72105(19) 0.27685(16) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.757233 0.776203 0.344724 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.377(2) . ?
C1 C2 1.441(2) . ?
C1 C10 1.394(2) 3_666 ?
N1 H1 0.8800 . ?
N1 C4 1.373(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(2) . ?
C2 N3 1.367(3) . ?
N2 C6 1.373(2) . ?
N2 C9 1.369(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(2) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C4 C5 1.403(2) . ?
C5 C6 1.401(2) . ?
C5 C11 1.496(2) . ?
C6 C7 1.455(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.342(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.452(2) . ?
C9 C10 1.408(2) . ?
C10 C17 1.495(2) . ?
C11 C12 1.395(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(3) . ?
C17 C22 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.45(14) . . ?
N1 C1 C10 125.67(15) . 3_666 ?
C10 C1 C2 127.84(16) 3_666 . ?
C1 N1 H1 124.9 . . ?
C4 N1 C1 110.27(14) . . ?
C4 N1 H1 124.9 . . ?
C1 C2 H2 126.1 . . ?
C3 C2 C1 107.72(15) . . ?
C3 C2 H2 126.1 . . ?
C3 C2 N3 124.1(2) . . ?
N3 C2 C1 128.2(2) . . ?
C9 N2 C6 105.30(14) . . ?
C2 C3 H3 125.7 . . ?
C2 C3 C4 108.53(15) . . ?
C4 C3 H3 125.7 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N1 C4 C3 107.02(15) . . ?
N1 C4 C5 126.40(16) . . ?
C5 C4 C3 126.53(16) . . ?
C4 C5 C11 116.37(15) . . ?
C6 C5 C4 125.18(16) . . ?
C6 C5 C11 118.45(15) . . ?
N2 C6 C5 126.17(16) . . ?
N2 C6 C7 110.58(15) . . ?
C5 C6 C7 123.25(16) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 C6 106.52(15) . . ?
C8 C7 H7 126.7 . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 106.98(15) . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 110.61(15) . . ?
N2 C9 C10 126.43(16) . . ?
C10 C9 C8 122.94(15) . . ?
C1 C10 C9 125.79(16) 3_666 . ?
C1 C10 C17 117.28(15) 3_666 . ?
C9 C10 C17 116.93(15) . . ?
C12 C11 C5 120.83(17) . . ?
C16 C11 C5 120.61(16) . . ?
C16 C11 C12 118.56(17) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.95(19) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.90(19) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 120.69(16) . . ?
C18 C17 C22 118.43(17) . . ?
C22 C17 C10 120.88(15) . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.48(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.31(19) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.65(18) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.08(18) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.01(17) . . ?
C21 C22 H22 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C4 C3 0.6(2) . . . . ?
C1 N1 C4 C5 178.19(17) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C1 C10 C17 C18 -69.1(2) 3_666 . . . ?
C1 C10 C17 C22 111.67(19) 3_666 . . . ?
N1 C1 C2 C3 0.44(19) . . . . ?
N1 C1 C2 N3 -179.9(2) . . . . ?
N1 C4 C5 C6 -2.1(3) . . . . ?
N1 C4 C5 C11 177.41(17) . . . . ?
C2 C1 N1 C4 -0.62(19) . . . . ?
C2 C3 C4 N1 -0.3(2) . . . . ?
C2 C3 C4 C5 -177.90(17) . . . . ?
N2 C6 C7 C8 -0.2(2) . . . . ?
N2 C9 C10 C1 0.2(3) . . . 3_666 ?
N2 C9 C10 C17 -178.76(16) . . . . ?
C3 C4 C5 C6 175.08(17) . . . . ?
C3 C4 C5 C11 -5.4(3) . . . . ?
N3 C2 C3 C4 -179.8(2) . . . . ?
C4 C5 C6 N2 0.4(3) . . . . ?
C4 C5 C6 C7 -179.09(16) . . . . ?
C4 C5 C11 C12 116.18(19) . . . . ?
C4 C5 C11 C16 -63.4(2) . . . . ?
C5 C6 C7 C8 179.28(17) . . . . ?
C5 C11 C12 C13 -179.82(17) . . . . ?
C5 C11 C16 C15 178.99(17) . . . . ?
C6 N2 C9 C8 0.39(18) . . . . ?
C6 N2 C9 C10 178.88(16) . . . . ?
C6 C5 C11 C12 -64.3(2) . . . . ?
C6 C5 C11 C16 116.1(2) . . . . ?
C6 C7 C8 C9 0.47(19) . . . . ?
C7 C8 C9 N2 -0.6(2) . . . . ?
C7 C8 C9 C10 -179.11(16) . . . . ?
C8 C9 C10 C1 178.48(16) . . . 3_666 ?
C8 C9 C10 C17 -0.4(2) . . . . ?
C9 N2 C6 C5 -179.61(17) . . . . ?
C9 N2 C6 C7 -0.10(19) . . . . ?
C9 C10 C17 C18 109.9(2) . . . . ?
C9 C10 C17 C22 -69.3(2) . . . . ?
C10 C1 N1 C4 -178.54(17) 3_666 . . . ?
C10 C1 C2 C3 178.30(17) 3_666 . . . ?
C10 C1 C2 N3 -2.0(3) 3_666 . . . ?
C10 C17 C18 C19 -179.2(2) . . . . ?
C10 C17 C22 C21 177.53(17) . . . . ?
C11 C5 C6 N2 -179.16(16) . . . . ?
C11 C5 C6 C7 1.4(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 0.9(3) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C18 C17 C22 C21 -1.7(3) . . . . ?
C18 C19 C20 C21 -1.9(4) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C17 1.7(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ZnTTBPPyBF4
_database_code_depnum_ccdc_archive 'CCDC 1952440'
loop_
_audit_author_name
_audit_author_address
'HELENE CATTEY'
;University of Burgundy
France
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2019-12-12 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2yn'

_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H50 N5 O Zn, B F4, 2(C H2 Cl2), 0.63(O H2)'
_chemical_formula_sum            'C43 H55.26 B Cl4 F4 N5 O1.63 Zn'
_chemical_formula_weight         962.24
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0207(5)
_cell_length_b                   15.2513(8)
_cell_length_c                   27.7168(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.255(2)
_cell_angle_gamma                90
_cell_volume                     4598.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9571
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0544 before and 0.0463 after correction. The Ratio of minimum to maximum transmission is 0.9293.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2001
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of heptane and DCM  by slow evaporation'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            92164
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8936
_reflns_number_total             10589
_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       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.526
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1171P)²+17.3008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2184
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: B2(0.67) F3(0.67) F4(0.67) F5(0.67) F6(0.67) B2A(0.33) F3A(0.33)
 F4A(0.33) F5A(0.33) F6A(0.33) O2(0.63)
3.a Free rotating group:
 B2(F3,F4,F5,F6)
3.b Rotating group:
 O1(H1A,H1B)
3.c Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C42(H42A,H42B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C13(H13), C16(H16), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
3.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1 O 0.5841(2) 0.22407(18) 0.28456(11) 0.0278(6) Uani 1 1 d . . . . .
H1A H 0.534285 0.178217 0.268959 0.042 Uiso 1 1 d GR . . . .
H1B H 0.592596 0.205907 0.317669 0.042 Uiso 1 1 d GR . . . .
Zn Zn 0.50073(3) 0.35394(3) 0.27137(2) 0.01650(13) Uani 1 1 d . . . . .
C1 C 0.2141(3) 0.2674(2) 0.27037(13) 0.0192(6) Uani 1 1 d . . . . .
N1 N 0.3881(3) 0.3387(2) 0.32296(10) 0.0200(6) Uani 1 1 d . . . . .
C2 C 0.2750(3) 0.3008(2) 0.31517(12) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.6273(3) 0.41907(19) 0.32283(10) 0.0194(6) Uani 1 1 d . . . . .
C3 C 0.2275(3) 0.2974(2) 0.36071(13) 0.0222(7) Uani 1 1 d . . . . .
H3 H 0.149751 0.274550 0.364964 0.027 Uiso 1 1 calc R . . . .
N3 N 0.5935(3) 0.39946(19) 0.21805(10) 0.0195(6) Uani 1 1 d . . . . .
C4 C 0.3124(3) 0.3324(3) 0.39646(13) 0.0245(7) Uani 1 1 d . . . . .
N4 N 0.3551(3) 0.3132(2) 0.21884(10) 0.0190(6) Uani 1 1 d . . . . .
C5 C 0.4148(3) 0.3579(2) 0.37207(12) 0.0223(7) Uani 1 1 d . . . . .
N5 N 0.0951(3) 0.2300(2) 0.27660(11) 0.0216(6) Uani 1 1 d . . . . .
C6 C 0.5248(3) 0.3959(3) 0.39407(12) 0.0239(7) Uani 1 1 d . . . . .
H6 H 0.535069 0.402946 0.428543 0.029 Uiso 1 1 calc R . . . .
C7 C 0.6217(3) 0.4247(2) 0.37136(13) 0.0219(7) Uani 1 1 d . . . . .
C8 C 0.7284(3) 0.4697(3) 0.39629(14) 0.0269(8) Uani 1 1 d . . . . .
H8 H 0.746055 0.481128 0.430394 0.032 Uiso 1 1 calc R . . . .
C9 C 0.7993(3) 0.4931(3) 0.36282(14) 0.0249(7) Uani 1 1 d . . . . .
C10 C 0.7338(3) 0.4602(2) 0.31604(13) 0.0202(7) Uani 1 1 d . . . . .
C11 C 0.7694(3) 0.4688(2) 0.27024(13) 0.0224(7) Uani 1 1 d . . . . .
H11 H 0.845817 0.497116 0.269365 0.027 Uiso 1 1 calc R . . . .
C12 C 0.7052(3) 0.4404(2) 0.22581(13) 0.0220(7) Uani 1 1 d . . . . .
C13 C 0.7478(4) 0.4529(2) 0.17991(14) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.823428 0.479345 0.175633 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6622(4) 0.4206(3) 0.14387(14) 0.0267(8) Uani 1 1 d . . . . .
C15 C 0.5639(3) 0.3870(2) 0.16842(12) 0.0220(7) Uani 1 1 d . . . . .
C16 C 0.4546(4) 0.3480(2) 0.14712(13) 0.0243(7) Uani 1 1 d . . . . .
H16 H 0.441098 0.344652 0.112440 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3621(3) 0.3132(2) 0.17033(12) 0.0220(7) Uani 1 1 d . . . . .
C18 C 0.2603(4) 0.2662(3) 0.14391(13) 0.0273(8) Uani 1 1 d . . . . .
H18 H 0.244576 0.258543 0.109450 0.033 Uiso 1 1 calc R . . . .
C19 C 0.1897(3) 0.2342(3) 0.17579(13) 0.0246(7) Uani 1 1 d . . . . .
C20 C 0.2488(3) 0.2689(2) 0.22394(12) 0.0197(7) Uani 1 1 d . . . . .
C21 C 0.0921(3) 0.1493(2) 0.29680(14) 0.0239(7) Uani 1 1 d . . . . .
H21 H 0.165059 0.115180 0.303032 0.029 Uiso 1 1 calc R . . . .
C22 C -0.0157(4) 0.1167(3) 0.30832(16) 0.0307(8) Uani 1 1 d . . . . .
H22 H -0.017756 0.060337 0.322706 0.037 Uiso 1 1 calc R . . . .
C23 C -0.1216(4) 0.1672(3) 0.29869(19) 0.0388(10) Uani 1 1 d . . . . .
H23 H -0.197412 0.145177 0.305828 0.047 Uiso 1 1 calc R . . . .
C24 C -0.1161(4) 0.2494(3) 0.2788(2) 0.0420(11) Uani 1 1 d . . . . .
H24 H -0.187896 0.284677 0.272429 0.050 Uiso 1 1 calc R . . . .
C25 C -0.0058(3) 0.2805(3) 0.26794(17) 0.0325(9) Uani 1 1 d . . . . .
H25 H -0.001367 0.337446 0.254431 0.039 Uiso 1 1 calc R . . . .
C26 C 0.3027(4) 0.3399(3) 0.45043(14) 0.0324(9) Uani 1 1 d . . . . .
C27 C 0.3141(5) 0.4363(4) 0.46719(16) 0.0439(12) Uani 1 1 d . . . . .
H27A H 0.394549 0.459220 0.462651 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.305907 0.439910 0.501824 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.249051 0.471030 0.447763 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.4006(5) 0.2829(4) 0.48123(16) 0.0461(12) Uani 1 1 d . . . . .
H28A H 0.392095 0.222125 0.469762 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.389782 0.285533 0.515610 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.482588 0.304740 0.478006 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.1752(5) 0.3065(3) 0.45831(16) 0.0402(10) Uani 1 1 d . . . . .
H29A H 0.111002 0.340725 0.438051 0.060 Uiso 1 1 calc GR . . . .
H29B H 0.167018 0.313093 0.492812 0.060 Uiso 1 1 calc GR . . . .
H29C H 0.166621 0.244534 0.449077 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.9189(4) 0.5431(3) 0.37100(17) 0.0362(10) Uani 1 1 d . . . . .
C31 C 0.9060(5) 0.6300(3) 0.3431(2) 0.0546(15) Uani 1 1 d . . . . .
H31A H 0.880977 0.618500 0.308164 0.082 Uiso 1 1 calc GR . . . .
H31B H 0.985076 0.660805 0.348331 0.082 Uiso 1 1 calc GR . . . .
H31C H 0.843748 0.666340 0.355052 0.082 Uiso 1 1 calc GR . . . .
C32 C 1.0230(4) 0.4875(4) 0.35538(17) 0.0437(12) Uani 1 1 d . . . . .
H32A H 1.023445 0.429233 0.370329 0.066 Uiso 1 1 calc GR . . . .
H32B H 1.102177 0.516294 0.366190 0.066 Uiso 1 1 calc GR . . . .
H32C H 1.009398 0.481625 0.319709 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.9550(5) 0.5620(5) 0.4261(2) 0.0637(19) Uani 1 1 d . . . . .
H33A H 0.892615 0.599598 0.437022 0.096 Uiso 1 1 calc GR . . . .
H33B H 1.034836 0.591853 0.431960 0.096 Uiso 1 1 calc GR . . . .
H33C H 0.960653 0.506712 0.444286 0.096 Uiso 1 1 calc GR . . . .
C34 C 0.6703(5) 0.4213(3) 0.08975(15) 0.0391(10) Uani 1 1 d . . . . .
C35 C 0.6659(7) 0.3277(5) 0.0694(2) 0.070(2) Uani 1 1 d . . . . .
H35A H 0.734381 0.293609 0.087114 0.105 Uiso 1 1 calc GR . . . .
H35B H 0.672701 0.329436 0.034598 0.105 Uiso 1 1 calc GR . . . .
H35C H 0.587931 0.300095 0.073521 0.105 Uiso 1 1 calc GR . . . .
C36 C 0.5704(6) 0.4776(5) 0.0622(2) 0.0662(18) Uani 1 1 d . . . . .
H36A H 0.578253 0.537579 0.075112 0.099 Uiso 1 1 calc GR . . . .
H36B H 0.489988 0.453839 0.066195 0.099 Uiso 1 1 calc GR . . . .
H36C H 0.577827 0.478209 0.027477 0.099 Uiso 1 1 calc GR . . . .
C37 C 0.7954(6) 0.4621(5) 0.0829(2) 0.0618(17) Uani 1 1 d . . . . .
H37A H 0.862575 0.425406 0.099380 0.093 Uiso 1 1 calc GR . . . .
H37B H 0.802427 0.521128 0.097035 0.093 Uiso 1 1 calc GR . . . .
H37C H 0.800336 0.465483 0.047957 0.093 Uiso 1 1 calc GR . . . .
C38 C 0.0881(5) 0.1666(4) 0.15942(19) 0.0502(14) Uani 1 1 d . . . . .
C39 C 0.1371(6) 0.0744(4) 0.1872(2) 0.0589(15) Uani 1 1 d . . . . .
H39A H 0.145503 0.082323 0.222694 0.088 Uiso 1 1 calc GR . . . .
H39B H 0.217049 0.058602 0.178535 0.088 Uiso 1 1 calc GR . . . .
H39C H 0.077795 0.027451 0.176939 0.088 Uiso 1 1 calc GR . . . .
C40 C -0.0365(6) 0.1825(6) 0.1697(3) 0.079(2) Uani 1 1 d . . . . .
H40A H -0.063802 0.241017 0.157947 0.119 Uiso 1 1 calc GR . . . .
H40B H -0.036388 0.178914 0.204980 0.119 Uiso 1 1 calc GR . . . .
H40C H -0.092579 0.138274 0.152937 0.119 Uiso 1 1 calc GR . . . .
C41 C 0.0861(5) 0.1432(4) 0.10574(17) 0.0486(13) Uani 1 1 d . . . . .
H41A H 0.065946 0.195462 0.085500 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.024040 0.097781 0.096023 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.167118 0.121168 0.101251 0.073 Uiso 1 1 calc GR . . . .
B2 B 0.0837(3) 0.5288(3) 0.20409(13) 0.045(4) Uani 0.67 1 d . . P A 1
F3 F 0.2039(3) 0.5176(4) 0.19464(18) 0.0737(18) Uani 0.67 1 d G . P A 1
F4 F 0.0079(4) 0.5576(5) 0.16147(15) 0.127(4) Uani 0.67 1 d G . P A 1
F5 F 0.0395(5) 0.4488(3) 0.2190(3) 0.105(4) Uani 0.67 1 d G . P A 1
F6 F 0.0834(6) 0.5914(4) 0.24117(19) 0.110(3) Uani 0.67 1 d G . P A 1
B2A B 0.108(3) 0.515(2) 0.2130(13) 0.052(6) Uani 0.33 1 d . . P B 2
F3A F 0.2177(11) 0.5047(9) 0.2494(5) 0.085(4) Uani 0.33 1 d . . P B 2
F4A F 0.1344(11) 0.5700(8) 0.1778(4) 0.061(3) Uani 0.33 1 d . . P B 2
F5A F 0.0529(10) 0.4451(7) 0.1944(4) 0.046(2) Uani 0.33 1 d . . P B 2
F6A F 0.0302(9) 0.5619(6) 0.2397(3) 0.0344(19) Uani 0.33 1 d . . P B 2
Cl3 Cl 0.7880(2) 0.30071(15) 0.50055(7) 0.0946(7) Uani 1 1 d . . . C 1
Cl4 Cl 0.8468(3) 0.24091(16) 0.40760(10) 0.1063(8) Uani 1 1 d . . . C 1
C44 C 0.7705(10) 0.2205(6) 0.4565(3) 0.099(3) Uani 1 1 d . . . C 1
H44A H 0.681789 0.213412 0.443967 0.119 Uiso 1 1 calc R . . C 1
H44B H 0.800781 0.164350 0.471899 0.119 Uiso 1 1 calc R . . C 1
Cl1 Cl 0.24748(19) 1.05181(16) 0.42617(7) 0.0874(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3965(2) 0.90204(12) 0.46628(6) 0.0828(6) Uani 1 1 d . . . . .
C42 C 0.3605(7) 0.9763(4) 0.4186(2) 0.0617(16) Uani 1 1 d . . . . .
H42A H 0.436123 1.008605 0.414448 0.074 Uiso 1 1 calc R . . . .
H42B H 0.333260 0.943150 0.388028 0.074 Uiso 1 1 calc R . . . .
O2 O 0.5438(7) 0.1731(5) 0.3816(2) 0.0654(19) Uani 0.63 1 d . . P . .


_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
O1 H1A 0.9495 . ?
O1 H1B 0.9487 . ?
O1 Zn 2.189(3) . ?
Zn N1 2.052(3) . ?
Zn N2 2.080(3) . ?
Zn N3 2.049(3) . ?
Zn N4 2.081(3) . ?
C1 C2 1.408(5) . ?
C1 N5 1.466(4) . ?
C1 C20 1.400(5) . ?
N1 C2 1.360(4) . ?
N1 C5 1.377(4) . ?
C2 C3 1.443(5) . ?
N2 C7 1.359(4) . ?
N2 C10 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(5) . ?
N3 C12 1.367(5) . ?
N3 C15 1.375(4) . ?
C4 C5 1.459(5) . ?
C4 C26 1.521(5) . ?
N4 C17 1.359(4) . ?
N4 C20 1.379(4) . ?
C5 C6 1.392(5) . ?
N5 C21 1.354(5) . ?
N5 C25 1.342(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(5) . ?
C7 C8 1.438(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.353(6) . ?
C9 C10 1.467(5) . ?
C9 C30 1.509(5) . ?
C10 C11 1.394(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 C13 1.438(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.352(6) . ?
C14 C15 1.461(5) . ?
C14 C34 1.517(5) . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(5) . ?
C17 C18 1.429(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(6) . ?
C19 C20 1.485(5) . ?
C19 C38 1.535(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.541(7) . ?
C26 C28 1.534(7) . ?
C26 C29 1.543(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.529(8) . ?
C30 C32 1.543(6) . ?
C30 C33 1.542(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.534(8) . ?
C34 C36 1.504(8) . ?
C34 C37 1.552(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.653(9) . ?
C38 C40 1.467(9) . ?
C38 C41 1.527(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
B2 F3 1.4018 . ?
B2 F4 1.4033 . ?
B2 F5 1.4008 . ?
B2 F6 1.4026 . ?
B2A F3A 1.45(4) . ?
B2A F4A 1.36(3) . ?
B2A F5A 1.29(3) . ?
B2A F6A 1.42(3) . ?
Cl3 C44 1.716(8) . ?
Cl4 C44 1.735(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Cl1 C42 1.734(6) . ?
Cl2 C42 1.738(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 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
H1A O1 H1B 100.7 . . ?
Zn O1 H1A 113.2 . . ?
Zn O1 H1B 113.5 . . ?
N1 Zn O1 93.78(11) . . ?
N1 Zn N2 89.45(11) . . ?
N1 Zn N4 88.22(11) . . ?
N2 Zn O1 95.76(11) . . ?
N2 Zn N4 168.24(12) . . ?
N3 Zn O1 100.50(11) . . ?
N3 Zn N1 165.70(12) . . ?
N3 Zn N2 88.60(11) . . ?
N3 Zn N4 90.83(11) . . ?
N4 Zn O1 95.89(11) . . ?
C2 C1 N5 110.2(3) . . ?
C20 C1 C2 130.0(3) . . ?
C20 C1 N5 119.7(3) . . ?
C2 N1 Zn 125.4(2) . . ?
C2 N1 C5 107.0(3) . . ?
C5 N1 Zn 127.4(2) . . ?
C1 C2 C3 124.8(3) . . ?
N1 C2 C1 126.0(3) . . ?
N1 C2 C3 109.2(3) . . ?
C7 N2 Zn 125.2(2) . . ?
C7 N2 C10 106.4(3) . . ?
C10 N2 Zn 128.3(2) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 H3 125.7 . . ?
C12 N3 Zn 125.6(2) . . ?
C12 N3 C15 106.4(3) . . ?
C15 N3 Zn 127.6(2) . . ?
C3 C4 C5 105.1(3) . . ?
C3 C4 C26 126.7(3) . . ?
C5 C4 C26 128.1(3) . . ?
C17 N4 Zn 122.2(2) . . ?
C17 N4 C20 106.6(3) . . ?
C20 N4 Zn 130.3(2) . . ?
N1 C5 C4 110.1(3) . . ?
N1 C5 C6 123.6(3) . . ?
C6 C5 C4 126.3(3) . . ?
C21 N5 C1 118.9(3) . . ?
C25 N5 C1 119.1(3) . . ?
C25 N5 C21 121.4(3) . . ?
C5 C6 H6 116.2 . . ?
C5 C6 C7 127.5(3) . . ?
C7 C6 H6 116.2 . . ?
N2 C7 C6 125.9(3) . . ?
N2 C7 C8 110.0(3) . . ?
C6 C7 C8 124.0(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 H8 125.9 . . ?
C8 C9 C10 105.1(3) . . ?
C8 C9 C30 128.1(4) . . ?
C10 C9 C30 126.8(3) . . ?
N2 C10 C9 110.2(3) . . ?
N2 C10 C11 122.8(3) . . ?
C11 C10 C9 127.0(3) . . ?
C10 C11 H11 116.5 . . ?
C12 C11 C10 126.9(3) . . ?
C12 C11 H11 116.5 . . ?
N3 C12 C11 126.9(3) . . ?
N3 C12 C13 109.6(3) . . ?
C11 C12 C13 123.5(3) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 C12 108.5(3) . . ?
C14 C13 H13 125.8 . . ?
C13 C14 C15 105.4(3) . . ?
C13 C14 C34 125.6(4) . . ?
C15 C14 C34 129.0(4) . . ?
N3 C15 C14 110.1(3) . . ?
N3 C15 C16 122.3(3) . . ?
C16 C15 C14 127.6(3) . . ?
C15 C16 H16 116.0 . . ?
C15 C16 C17 128.0(3) . . ?
C17 C16 H16 116.0 . . ?
N4 C17 C16 128.2(3) . . ?
N4 C17 C18 110.0(3) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 H18 125.3 . . ?
C19 C18 C17 109.3(3) . . ?
C19 C18 H18 125.3 . . ?
C18 C19 C20 104.0(3) . . ?
C18 C19 C38 121.0(4) . . ?
C20 C19 C38 134.3(4) . . ?
C1 C20 C19 132.5(3) . . ?
N4 C20 C1 117.6(3) . . ?
N4 C20 C19 109.8(3) . . ?
N5 C21 H21 119.9 . . ?
N5 C21 C22 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
N5 C25 C24 119.7(4) . . ?
N5 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C4 C26 C27 110.7(3) . . ?
C4 C26 C28 110.5(4) . . ?
C4 C26 C29 108.9(3) . . ?
C27 C26 C29 107.7(4) . . ?
C28 C26 C27 110.9(4) . . ?
C28 C26 C29 108.0(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C30 C31 110.8(4) . . ?
C9 C30 C32 110.5(4) . . ?
C9 C30 C33 108.9(4) . . ?
C31 C30 C32 110.3(4) . . ?
C31 C30 C33 109.0(5) . . ?
C33 C30 C32 107.2(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C34 C35 110.7(4) . . ?
C14 C34 C37 108.6(4) . . ?
C35 C34 C37 107.7(5) . . ?
C36 C34 C14 110.5(4) . . ?
C36 C34 C35 111.6(5) . . ?
C36 C34 C37 107.6(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C38 C39 105.4(4) . . ?
C40 C38 C19 119.5(5) . . ?
C40 C38 C39 107.2(5) . . ?
C40 C38 C41 111.1(5) . . ?
C41 C38 C19 109.9(4) . . ?
C41 C38 C39 102.0(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F3 B2 F4 109.5 . . ?
F3 B2 F6 109.5 . . ?
F5 B2 F3 109.5 . . ?
F5 B2 F4 109.5 . . ?
F5 B2 F6 109.5 . . ?
F6 B2 F4 109.4 . . ?
F4A B2A F3A 108.2(17) . . ?
F4A B2A F6A 106(2) . . ?
F5A B2A F3A 119(3) . . ?
F5A B2A F4A 111(3) . . ?
F5A B2A F6A 110.0(18) . . ?
F6A B2A F3A 101(2) . . ?
Cl3 C44 Cl4 114.5(5) . . ?
Cl3 C44 H44A 108.6 . . ?
Cl3 C44 H44B 108.6 . . ?
Cl4 C44 H44A 108.6 . . ?
Cl4 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
Cl1 C42 Cl2 114.9(3) . . ?
Cl1 C42 H42A 108.5 . . ?
Cl1 C42 H42B 108.5 . . ?
Cl2 C42 H42A 108.5 . . ?
Cl2 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn N1 C2 C1 -1.7(5) . . . . ?
Zn N1 C2 C3 176.6(2) . . . . ?
Zn N1 C5 C4 -176.5(2) . . . . ?
Zn N1 C5 C6 3.2(5) . . . . ?
Zn N2 C7 C6 -6.9(5) . . . . ?
Zn N2 C7 C8 176.3(2) . . . . ?
Zn N2 C10 C9 -176.5(2) . . . . ?
Zn N2 C10 C11 4.2(5) . . . . ?
Zn N3 C12 C11 -8.8(5) . . . . ?
Zn N3 C12 C13 172.8(2) . . . . ?
Zn N3 C15 C14 -172.7(2) . . . . ?
Zn N3 C15 C16 7.5(5) . . . . ?
Zn N4 C17 C16 -8.4(5) . . . . ?
Zn N4 C17 C18 168.4(2) . . . . ?
Zn N4 C20 C1 17.4(5) . . . . ?
Zn N4 C20 C19 -165.0(2) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
C1 N5 C21 C22 172.4(3) . . . . ?
C1 N5 C25 C24 -172.9(4) . . . . ?
N1 C2 C3 C4 -0.7(4) . . . . ?
N1 C5 C6 C7 3.6(6) . . . . ?
C2 C1 N5 C21 -78.5(4) . . . . ?
C2 C1 N5 C25 93.2(4) . . . . ?
C2 C1 C20 N4 -3.9(6) . . . . ?
C2 C1 C20 C19 179.2(4) . . . . ?
C2 N1 C5 C4 -1.2(4) . . . . ?
C2 N1 C5 C6 178.6(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C26 -178.1(4) . . . . ?
N2 C7 C8 C9 0.9(4) . . . . ?
N2 C10 C11 C12 1.5(6) . . . . ?
C3 C4 C5 N1 0.7(4) . . . . ?
C3 C4 C5 C6 -179.0(4) . . . . ?
C3 C4 C26 C27 -122.0(5) . . . . ?
C3 C4 C26 C28 114.7(5) . . . . ?
C3 C4 C26 C29 -3.8(6) . . . . ?
N3 C12 C13 C14 0.6(4) . . . . ?
N3 C15 C16 C17 -2.6(6) . . . . ?
C4 C5 C6 C7 -176.7(4) . . . . ?
N4 C17 C18 C19 -1.5(5) . . . . ?
C5 N1 C2 C1 -177.1(3) . . . . ?
C5 N1 C2 C3 1.1(4) . . . . ?
C5 C4 C26 C27 60.4(6) . . . . ?
C5 C4 C26 C28 -62.9(6) . . . . ?
C5 C4 C26 C29 178.6(4) . . . . ?
C5 C6 C7 N2 -1.6(7) . . . . ?
C5 C6 C7 C8 174.8(4) . . . . ?
N5 C1 C2 N1 178.8(3) . . . . ?
N5 C1 C2 C3 0.8(5) . . . . ?
N5 C1 C20 N4 173.1(3) . . . . ?
N5 C1 C20 C19 -3.9(6) . . . . ?
N5 C21 C22 C23 0.4(6) . . . . ?
C6 C7 C8 C9 -176.0(4) . . . . ?
C7 N2 C10 C9 0.4(4) . . . . ?
C7 N2 C10 C11 -178.8(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C30 178.6(4) . . . . ?
C8 C9 C10 N2 0.1(4) . . . . ?
C8 C9 C10 C11 179.3(4) . . . . ?
C8 C9 C30 C31 -117.4(5) . . . . ?
C8 C9 C30 C32 120.0(5) . . . . ?
C8 C9 C30 C33 2.5(7) . . . . ?
C9 C10 C11 C12 -177.6(4) . . . . ?
C10 N2 C7 C6 176.0(4) . . . . ?
C10 N2 C7 C8 -0.8(4) . . . . ?
C10 C9 C30 C31 61.6(5) . . . . ?
C10 C9 C30 C32 -61.0(6) . . . . ?
C10 C9 C30 C33 -178.5(4) . . . . ?
C10 C11 C12 N3 1.0(6) . . . . ?
C10 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 C14 -177.8(4) . . . . ?
C12 N3 C15 C14 0.7(4) . . . . ?
C12 N3 C15 C16 -179.0(3) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C12 C13 C14 C34 179.5(4) . . . . ?
C13 C14 C15 N3 -0.3(4) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
C13 C14 C34 C35 120.1(5) . . . . ?
C13 C14 C34 C36 -115.7(5) . . . . ?
C13 C14 C34 C37 2.1(7) . . . . ?
C14 C15 C16 C17 177.7(4) . . . . ?
C15 N3 C12 C11 177.5(4) . . . . ?
C15 N3 C12 C13 -0.8(4) . . . . ?
C15 C14 C34 C35 -60.3(6) . . . . ?
C15 C14 C34 C36 63.8(6) . . . . ?
C15 C14 C34 C37 -178.4(5) . . . . ?
C15 C16 C17 N4 3.5(7) . . . . ?
C15 C16 C17 C18 -172.9(4) . . . . ?
C16 C17 C18 C19 175.5(4) . . . . ?
C17 N4 C20 C1 -173.8(3) . . . . ?
C17 N4 C20 C19 3.8(4) . . . . ?
C17 C18 C19 C20 3.6(4) . . . . ?
C17 C18 C19 C38 -168.3(4) . . . . ?
C18 C19 C20 C1 172.5(4) . . . . ?
C18 C19 C20 N4 -4.6(4) . . . . ?
C18 C19 C38 C39 110.8(5) . . . . ?
C18 C19 C38 C40 -128.6(6) . . . . ?
C18 C19 C38 C41 1.7(7) . . . . ?
C20 C1 C2 N1 -4.0(6) . . . . ?
C20 C1 C2 C3 178.0(4) . . . . ?
C20 C1 N5 C21 104.0(4) . . . . ?
C20 C1 N5 C25 -84.3(4) . . . . ?
C20 N4 C17 C16 -178.3(4) . . . . ?
C20 N4 C17 C18 -1.5(4) . . . . ?
C20 C19 C38 C39 -58.2(6) . . . . ?
C20 C19 C38 C40 62.4(8) . . . . ?
C20 C19 C38 C41 -167.3(4) . . . . ?
C21 N5 C25 C24 -1.4(6) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 N5 0.6(7) . . . . ?
C25 N5 C21 C22 0.9(6) . . . . ?
C26 C4 C5 N1 178.8(4) . . . . ?
C26 C4 C5 C6 -1.0(7) . . . . ?
C30 C9 C10 N2 -179.1(4) . . . . ?
C30 C9 C10 C11 0.1(6) . . . . ?
C34 C14 C15 N3 -180.0(4) . . . . ?
C34 C14 C15 C16 -0.3(7) . . . . ?
C38 C19 C20 C1 -17.2(8) . . . . ?
C38 C19 C20 N4 165.7(5) . . . . ?

_vrf_PLAT097_ZnTTBPPyBF4         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density 
RESPONSE: The alert is due to a residual peak that could not
be assigned unambiguously to any element with a fractional occupancy. 
One residual peak was attributed to a partial 
water molecule (occupation factor of the oxygen atom : 0.63).
;
_vrf_PLAT971_ZnTTBPPyBF4         
;
PROBLEM: Check Calcd Resid. Dens.  1.10A   From Cl2
RESPONSE: The alert is due to a residual peak that could not
be assigned unambiguously to any element with a fractional occupancy. 
However, when observed closely the electron
density appears to be around a dichloromethane solvent molecule.
;
_vrf_CELLZ01_ZnTTBPPyBF4         
;
PROBLEM: Difference between formula and atom_site contents detected
RESPONSE: The hydrogen atoms of the fractional water molecule were 
not located but included in the chemical formula. 
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'

