# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_6n
_database_code_depnum_ccdc_archive 'CCDC 1893974'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2019-01-26 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_publcif_datablock.id            {9966ffab-c497-4cb3-b4ab-ad01d3e31e95}

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H28 Br4 Cu N4, F6 P'
_chemical_formula_sum            'C32 H28 Br4 Cu F6 N4 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         996.73

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.2994(7)
_cell_length_b                   23.795(2)
_cell_length_c                   18.3273(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.367(3)
_cell_angle_gamma                90
_cell_volume                     3613.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1614
_cell_measurement_theta_min      1.7121
_cell_measurement_theta_max      21.7273
_cell_measurement_temperature    298.00(10)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.104
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944

_exptl_absorpt_coefficient_mu    5.133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            53592
_diffrn_reflns_av_R_equivalents  0.1604
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_full        25.47
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             6586
_reflns_number_gt                4230
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1897
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_refine_ls_number_reflns         6586
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+5.8845P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0023(4)

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  PublCIF

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2 0.2785(10) 0.2903(3) 0.5482(4) 0.0409(18) Uani d . . . 1 . .
H H2A 0.354171 0.292234 0.590489 0.049 Uiso calc U . R 1 . .
H H2B 0.181219 0.271799 0.562688 0.049 Uiso calc U . R 1 . .
C C3 0.2387(10) 0.3486(3) 0.5211(4) 0.0419(19) Uani d . . . 1 . .
H H3A 0.177268 0.368257 0.556618 0.05 Uiso calc U . R 1 . .
H H3B 0.337488 0.369377 0.51496 0.05 Uiso calc U . R 1 . .
C C6 0.1417(14) 0.2288(4) 0.2558(4) 0.074(3) Uani d . . . 1 . .
H H6A 0.050129 0.251891 0.239688 0.088 Uiso calc U . R 1 . .
H H6B 0.137003 0.19422 0.227707 0.088 Uiso calc U . R 1 . .
C C7 0.2932(14) 0.2589(4) 0.2434(4) 0.070(3) Uani d . . . 1 . .
H H7A 0.383209 0.232892 0.248469 0.084 Uiso calc U . R 1 . .
H H7B 0.288626 0.273782 0.194035 0.084 Uiso calc U . R 1 . .
C C10 0.4474(10) 0.2189(3) 0.5093(4) 0.0436(19) Uani d . . . 1 . .
H H10 0.469796 0.212153 0.558848 0.052 Uiso calc U . R 1 . .
C C11 0.5260(9) 0.1843(3) 0.4559(4) 0.0419(19) Uani d . . . 1 . .
C C12 0.5574(10) 0.1275(3) 0.4677(4) 0.048(2) Uani d . . . 1 . .
C C13 0.6308(12) 0.0949(4) 0.4164(6) 0.065(3) Uani d . . . 1 . .
H H13 0.649784 0.056913 0.424881 0.078 Uiso calc U . R 1 . .
C C14 0.6746(12) 0.1195(4) 0.3535(5) 0.068(3) Uani d . . . 1 . .
H H14 0.723871 0.097892 0.318863 0.082 Uiso calc U . R 1 . .
C C15 0.6473(12) 0.1758(4) 0.3403(5) 0.065(3) Uani d . . . 1 . .
H H15 0.679506 0.192331 0.297617 0.079 Uiso calc U . R 1 . .
C C16 0.5726(11) 0.2067(4) 0.3907(5) 0.056(2) Uani d . . . 1 . .
H H16 0.551907 0.244473 0.381023 0.067 Uiso calc U . R 1 . .
C C40 0.0466(10) 0.3847(3) 0.4350(4) 0.048(2) Uani d . . . 1 . .
H H40 0.037278 0.414007 0.468065 0.057 Uiso calc U . R 1 . .
C C41 -0.0512(9) 0.3863(3) 0.3671(4) 0.0437(19) Uani d . . . 1 . .
C C42 -0.0966(11) 0.4371(4) 0.3333(5) 0.058(2) Uani d . . . 1 . .
C C43 -0.1895(13) 0.4384(6) 0.2688(6) 0.079(3) Uani d . . . 1 . .
H H43 -0.215694 0.47265 0.246621 0.095 Uiso calc U . R 1 . .
C C44 -0.2429(12) 0.3898(6) 0.2376(6) 0.075(3) Uani d . . . 1 . .
H H44 -0.306902 0.390638 0.194194 0.091 Uiso calc U . R 1 . .
C C45 -0.2021(12) 0.3387(5) 0.2702(6) 0.077(3) Uani d . . . 1 . .
H H45 -0.238075 0.30521 0.248861 0.093 Uiso calc U . R 1 . .
C C46 -0.1100(11) 0.3383(4) 0.3331(5) 0.062(2) Uani d . . . 1 . .
H H46 -0.084826 0.303751 0.354678 0.074 Uiso calc U . R 1 . .
C C50 0.0846(11) 0.1673(4) 0.3517(4) 0.056(2) Uani d . . . 1 . .
H H50 0.063363 0.141417 0.31435 0.067 Uiso calc U . R 1 . .
C C51 0.0590(10) 0.1498(3) 0.4254(4) 0.048(2) Uani d . . . 1 . .
C C52 0.0877(11) 0.0960(3) 0.4504(5) 0.053(2) Uani d . . . 1 . .
C C53 0.0559(12) 0.0789(4) 0.5198(5) 0.061(2) Uani d . . . 1 . .
H H53 0.078687 0.042231 0.534722 0.074 Uiso calc U . R 1 . .
C C54 -0.0094(11) 0.1161(4) 0.5667(5) 0.064(3) Uani d . . . 1 . .
H H54 -0.033135 0.10486 0.613448 0.076 Uiso calc U . R 1 . .
C C55 -0.0395(11) 0.1702(4) 0.5437(5) 0.061(2) Uani d . . . 1 . .
H H55 -0.084102 0.19568 0.57533 0.073 Uiso calc U . R 1 . .
C C56 -0.0048(11) 0.1873(4) 0.4751(5) 0.056(2) Uani d . . . 1 . .
H H56 -0.023886 0.224365 0.461166 0.067 Uiso calc U . R 1 . .
C C80 0.3566(11) 0.3527(3) 0.2709(4) 0.052(2) Uani d . . . 1 . .
H H80 0.354767 0.356709 0.220344 0.062 Uiso calc U . R 1 . .
C C81 0.4031(10) 0.4012(3) 0.3156(4) 0.045(2) Uani d . . . 1 . .
C C82 0.3702(11) 0.4560(3) 0.2925(4) 0.048(2) Uani d . . . 1 . .
C C83 0.4231(13) 0.5015(4) 0.3325(5) 0.065(3) Uani d . . . 1 . .
H H83 0.398339 0.537663 0.316151 0.078 Uiso calc U . R 1 . .
C C84 0.5119(12) 0.4936(4) 0.3961(5) 0.065(3) Uani d . . . 1 . .
H H84 0.549359 0.524493 0.423155 0.078 Uiso calc U . R 1 . .
C C85 0.5468(11) 0.4405(4) 0.4208(5) 0.059(2) Uani d . . . 1 . .
H H85 0.608513 0.435527 0.464351 0.071 Uiso calc U . R 1 . .
C C86 0.4915(10) 0.3946(3) 0.3818(4) 0.047(2) Uani d . . . 1 . .
H H86 0.513327 0.358639 0.399756 0.057 Uiso calc U . R 1 . .
N N1 0.3493(7) 0.2580(3) 0.4900(3) 0.0346(14) Uani d . . . 1 . .
N N4 0.1446(8) 0.3451(3) 0.4514(3) 0.0390(15) Uani d . . . 1 . .
N N5 0.1343(9) 0.2159(3) 0.3340(3) 0.0487(17) Uani d . . . 1 . .
N N8 0.3184(9) 0.3052(3) 0.2962(3) 0.0488(17) Uani d . . . 1 . .
F F1 0.8208(10) 0.3882(3) 0.5750(4) 0.110(2) Uani d . . . 1 . .
F F2 0.8157(9) 0.3577(3) 0.6880(3) 0.112(2) Uani d . . . 1 . .
F F3 0.9246(8) 0.3059(4) 0.6033(5) 0.131(3) Uani d . . . 1 . .
F F4 0.6908(10) 0.2788(3) 0.6464(4) 0.115(2) Uani d . . . 1 . .
F F5 0.5929(8) 0.3622(3) 0.6209(6) 0.146(4) Uani d . . . 1 . .
F F6 0.6978(11) 0.3107(4) 0.5357(4) 0.134(3) Uani d . . . 1 . .
P P1 0.7576(3) 0.33353(10) 0.61172(12) 0.0511(6) Uani d . . . 1 . .
Cu Cu1 0.23599(12) 0.28059(4) 0.39330(4) 0.0410(3) Uani d . . . 1 . .
Br Br12 0.49469(13) 0.09209(4) 0.55419(5) 0.0673(3) Uani d . . . 1 . .
Br Br42 -0.02045(15) 0.50611(4) 0.37390(7) 0.0851(4) Uani d . . . 1 . .
Br Br52 0.17745(18) 0.04191(4) 0.38813(7) 0.0906(4) Uani d . . . 1 . .
Br Br82 0.24754(16) 0.46818(5) 0.20364(6) 0.0821(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N1 . 1.464(9) ?
C2 C3 . 1.503(10) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 N4 . 1.460(9) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C6 N5 . 1.471(10) ?
C6 C7 . 1.476(14) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 N8 . 1.475(10) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C10 N1 . 1.273(9) ?
C10 C11 . 1.461(11) ?
C10 H10 . 0.93 ?
C11 C16 . 1.384(11) ?
C11 C12 . 1.392(11) ?
C12 C13 . 1.385(12) ?
C12 Br12 . 1.895(8) ?
C13 C14 . 1.361(13) ?
C13 H13 . 0.93 ?
C14 C15 . 1.377(13) ?
C14 H14 . 0.93 ?
C15 C16 . 1.359(11) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C40 N4 . 1.270(10) ?
C40 C41 . 1.446(11) ?
C40 H40 . 0.93 ?
C41 C46 . 1.377(12) ?
C41 C42 . 1.400(12) ?
C42 C43 . 1.374(13) ?
C42 Br42 . 1.895(10) ?
C43 C44 . 1.354(15) ?
C43 H43 . 0.93 ?
C44 C45 . 1.388(15) ?
C44 H44 . 0.93 ?
C45 C46 . 1.344(13) ?
C45 H45 . 0.93 ?
C46 H46 . 0.93 ?
C50 N5 . 1.275(10) ?
C50 C51 . 1.443(11) ?
C50 H50 . 0.93 ?
C51 C52 . 1.376(11) ?
C51 C56 . 1.399(12) ?
C52 C53 . 1.375(12) ?
C52 Br52 . 1.901(9) ?
C53 C54 . 1.368(13) ?
C53 H53 . 0.93 ?
C54 C55 . 1.373(13) ?
C54 H54 . 0.93 ?
C55 C56 . 1.369(12) ?
C55 H55 . 0.93 ?
C56 H56 . 0.93 ?
C80 N8 . 1.268(10) ?
C80 C81 . 1.454(11) ?
C80 H80 . 0.93 ?
C81 C86 . 1.389(11) ?
C81 C82 . 1.394(10) ?
C82 C83 . 1.365(12) ?
C82 Br82 . 1.891(8) ?
C83 C84 . 1.356(13) ?
C83 H83 . 0.93 ?
C84 C85 . 1.367(13) ?
C84 H84 . 0.93 ?
C85 C86 . 1.371(12) ?
C85 H85 . 0.93 ?
C86 H86 . 0.93 ?
N1 Cu1 . 2.030(6) ?
N4 Cu1 . 2.040(6) ?
N5 Cu1 . 2.038(6) ?
N8 Cu1 . 2.030(6) ?
F1 P1 . 1.568(6) ?
F2 P1 . 1.561(6) ?
F3 P1 . 1.550(7) ?
F4 P1 . 1.565(6) ?
F5 P1 . 1.545(7) ?
F6 P1 . 1.550(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C2 C3 . . 109.5(6) ?
N1 C2 H2A . . 109.8 ?
C3 C2 H2A . . 109.8 ?
N1 C2 H2B . . 109.8 ?
C3 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.2 ?
N4 C3 C2 . . 109.4(6) ?
N4 C3 H3A . . 109.8 ?
C2 C3 H3A . . 109.8 ?
N4 C3 H3B . . 109.8 ?
C2 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.2 ?
N5 C6 C7 . . 109.7(8) ?
N5 C6 H6A . . 109.7 ?
C7 C6 H6A . . 109.7 ?
N5 C6 H6B . . 109.7 ?
C7 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
N8 C7 C6 . . 110.6(7) ?
N8 C7 H7A . . 109.5 ?
C6 C7 H7A . . 109.5 ?
N8 C7 H7B . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
N1 C10 C11 . . 122.0(7) ?
N1 C10 H10 . . 119.0 ?
C11 C10 H10 . . 119.0 ?
C16 C11 C12 . . 116.7(7) ?
C16 C11 C10 . . 121.3(7) ?
C12 C11 C10 . . 122.1(7) ?
C13 C12 C11 . . 121.6(8) ?
C13 C12 Br12 . . 118.2(7) ?
C11 C12 Br12 . . 120.2(6) ?
C14 C13 C12 . . 119.0(9) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C15 . . 121.1(8) ?
C13 C14 H14 . . 119.5 ?
C15 C14 H14 . . 119.5 ?
C16 C15 C14 . . 119.0(9) ?
C16 C15 H15 . . 120.5 ?
C14 C15 H15 . . 120.5 ?
C15 C16 C11 . . 122.7(8) ?
C15 C16 H16 . . 118.7 ?
C11 C16 H16 . . 118.7 ?
N4 C40 C41 . . 122.9(7) ?
N4 C40 H40 . . 118.6 ?
C41 C40 H40 . . 118.6 ?
C46 C41 C42 . . 116.0(8) ?
C46 C41 C40 . . 122.3(8) ?
C42 C41 C40 . . 121.7(8) ?
C43 C42 C41 . . 121.5(10) ?
C43 C42 Br42 . . 118.4(8) ?
C41 C42 Br42 . . 120.0(7) ?
C44 C43 C42 . . 119.8(10) ?
C44 C43 H43 . . 120.1 ?
C42 C43 H43 . . 120.1 ?
C43 C44 C45 . . 120.0(10) ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C46 C45 C44 . . 119.3(11) ?
C46 C45 H45 . . 120.4 ?
C44 C45 H45 . . 120.4 ?
C45 C46 C41 . . 123.3(10) ?
C45 C46 H46 . . 118.3 ?
C41 C46 H46 . . 118.3 ?
N5 C50 C51 . . 124.6(8) ?
N5 C50 H50 . . 117.7 ?
C51 C50 H50 . . 117.7 ?
C52 C51 C56 . . 116.2(8) ?
C52 C51 C50 . . 123.3(8) ?
C56 C51 C50 . . 120.5(8) ?
C53 C52 C51 . . 123.0(8) ?
C53 C52 Br52 . . 117.3(7) ?
C51 C52 Br52 . . 119.7(7) ?
C54 C53 C52 . . 119.6(8) ?
C54 C53 H53 . . 120.2 ?
C52 C53 H53 . . 120.2 ?
C53 C54 C55 . . 119.1(9) ?
C53 C54 H54 . . 120.4 ?
C55 C54 H54 . . 120.4 ?
C56 C55 C54 . . 121.0(9) ?
C56 C55 H55 . . 119.5 ?
C54 C55 H55 . . 119.5 ?
C55 C56 C51 . . 121.1(8) ?
C55 C56 H56 . . 119.4 ?
C51 C56 H56 . . 119.4 ?
N8 C80 C81 . . 124.3(7) ?
N8 C80 H80 . . 117.8 ?
C81 C80 H80 . . 117.8 ?
C86 C81 C82 . . 117.1(7) ?
C86 C81 C80 . . 120.8(7) ?
C82 C81 C80 . . 122.1(8) ?
C83 C82 C81 . . 121.9(8) ?
C83 C82 Br82 . . 118.7(6) ?
C81 C82 Br82 . . 119.4(6) ?
C84 C83 C82 . . 119.6(9) ?
C84 C83 H83 . . 120.2 ?
C82 C83 H83 . . 120.2 ?
C83 C84 C85 . . 120.5(9) ?
C83 C84 H84 . . 119.8 ?
C85 C84 H84 . . 119.8 ?
C84 C85 C86 . . 120.4(9) ?
C84 C85 H85 . . 119.8 ?
C86 C85 H85 . . 119.8 ?
C85 C86 C81 . . 120.6(8) ?
C85 C86 H86 . . 119.7 ?
C81 C86 H86 . . 119.7 ?
C10 N1 C2 . . 117.3(6) ?
C10 N1 Cu1 . . 133.8(5) ?
C2 N1 Cu1 . . 108.1(4) ?
C40 N4 C3 . . 117.9(6) ?
C40 N4 Cu1 . . 133.4(5) ?
C3 N4 Cu1 . . 107.7(5) ?
C50 N5 C6 . . 117.9(7) ?
C50 N5 Cu1 . . 132.8(6) ?
C6 N5 Cu1 . . 108.8(5) ?
C80 N8 C7 . . 117.0(6) ?
C80 N8 Cu1 . . 133.0(5) ?
C7 N8 Cu1 . . 108.5(5) ?
F5 P1 F3 . . 178.8(5) ?
F5 P1 F6 . . 90.8(5) ?
F3 P1 F6 . . 90.2(5) ?
F5 P1 F2 . . 88.2(5) ?
F3 P1 F2 . . 90.8(5) ?
F6 P1 F2 . . 178.8(5) ?
F5 P1 F4 . . 89.2(5) ?
F3 P1 F4 . . 91.6(5) ?
F6 P1 F4 . . 88.4(4) ?
F2 P1 F4 . . 92.3(4) ?
F5 P1 F1 . . 90.1(5) ?
F3 P1 F1 . . 89.1(5) ?
F6 P1 F1 . . 90.2(4) ?
F2 P1 F1 . . 89.2(4) ?
F4 P1 F1 . . 178.3(4) ?
N1 Cu1 N8 . . 132.8(3) ?
N1 Cu1 N5 . . 114.9(2) ?
N8 Cu1 N5 . . 84.3(3) ?
N1 Cu1 N4 . . 84.9(2) ?
N8 Cu1 N4 . . 113.3(2) ?
N5 Cu1 N4 . . 133.8(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 N4 . . . . 50.9(8) ?
N5 C6 C7 N8 . . . . -48.0(11) ?
N1 C10 C11 C16 . . . . 35.6(12) ?
N1 C10 C11 C12 . . . . -144.2(8) ?
C16 C11 C12 C13 . . . . -0.4(12) ?
C10 C11 C12 C13 . . . . 179.5(8) ?
C16 C11 C12 Br12 . . . . -178.7(6) ?
C10 C11 C12 Br12 . . . . 1.1(11) ?
C11 C12 C13 C14 . . . . 0.7(14) ?
Br12 C12 C13 C14 . . . . 179.1(7) ?
C12 C13 C14 C15 . . . . 0.1(15) ?
C13 C14 C15 C16 . . . . -1.2(16) ?
C14 C15 C16 C11 . . . . 1.6(15) ?
C12 C11 C16 C15 . . . . -0.9(14) ?
C10 C11 C16 C15 . . . . 179.3(9) ?
N4 C40 C41 C46 . . . . 33.3(13) ?
N4 C40 C41 C42 . . . . -149.1(8) ?
C46 C41 C42 C43 . . . . -2.3(13) ?
C40 C41 C42 C43 . . . . 180.0(8) ?
C46 C41 C42 Br42 . . . . -178.9(6) ?
C40 C41 C42 Br42 . . . . 3.3(11) ?
C41 C42 C43 C44 . . . . 1.9(15) ?
Br42 C42 C43 C44 . . . . 178.6(8) ?
C42 C43 C44 C45 . . . . -0.8(16) ?
C43 C44 C45 C46 . . . . 0.3(16) ?
C44 C45 C46 C41 . . . . -0.8(16) ?
C42 C41 C46 C45 . . . . 1.8(14) ?
C40 C41 C46 C45 . . . . 179.5(9) ?
N5 C50 C51 C52 . . . . -145.0(10) ?
N5 C50 C51 C56 . . . . 37.9(14) ?
C56 C51 C52 C53 . . . . 0.3(13) ?
C50 C51 C52 C53 . . . . -176.8(8) ?
C56 C51 C52 Br52 . . . . -179.0(6) ?
C50 C51 C52 Br52 . . . . 3.8(12) ?
C51 C52 C53 C54 . . . . 1.0(15) ?
Br52 C52 C53 C54 . . . . -179.7(7) ?
C52 C53 C54 C55 . . . . -1.1(14) ?
C53 C54 C55 C56 . . . . -0.1(15) ?
C54 C55 C56 C51 . . . . 1.5(14) ?
C52 C51 C56 C55 . . . . -1.5(13) ?
C50 C51 C56 C55 . . . . 175.7(8) ?
N8 C80 C81 C86 . . . . 35.4(13) ?
N8 C80 C81 C82 . . . . -148.5(9) ?
C86 C81 C82 C83 . . . . 0.5(12) ?
C80 C81 C82 C83 . . . . -175.7(8) ?
C86 C81 C82 Br82 . . . . -179.0(6) ?
C80 C81 C82 Br82 . . . . 4.8(11) ?
C81 C82 C83 C84 . . . . 0.8(14) ?
Br82 C82 C83 C84 . . . . -179.6(7) ?
C82 C83 C84 C85 . . . . -0.9(15) ?
C83 C84 C85 C86 . . . . -0.5(14) ?
C84 C85 C86 C81 . . . . 1.8(13) ?
C82 C81 C86 C85 . . . . -1.8(12) ?
C80 C81 C86 C85 . . . . 174.4(8) ?
C11 C10 N1 C2 . . . . -179.6(7) ?
C11 C10 N1 Cu1 . . . . 11.6(12) ?
C3 C2 N1 C10 . . . . 151.7(7) ?
C3 C2 N1 Cu1 . . . . -36.8(7) ?
C41 C40 N4 C3 . . . . 179.1(7) ?
C41 C40 N4 Cu1 . . . . 12.2(13) ?
C2 C3 N4 C40 . . . . 151.6(7) ?
C2 C3 N4 Cu1 . . . . -38.4(7) ?
C51 C50 N5 C6 . . . . -175.1(9) ?
C51 C50 N5 Cu1 . . . . 13.5(15) ?
C7 C6 N5 C50 . . . . -137.4(9) ?
C7 C6 N5 Cu1 . . . . 35.9(9) ?
C81 C80 N8 C7 . . . . -173.0(9) ?
C81 C80 N8 Cu1 . . . . 22.5(14) ?
C6 C7 N8 C80 . . . . -132.4(9) ?
C6 C7 N8 Cu1 . . . . 35.8(9) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2A F5 . 0.97 2.62 3.332(11) 130.2 ?
C2 H2B F3 1_455 0.97 2.44 3.183(10) 133.6 ?
C43 H43 Br52 2 0.93 3.00 3.792(9) 143.8 ?


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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