# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ms3
_database_code_depnum_ccdc_archive 'CCDC 2199510'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H35 Cu I N2 O, F6 P'
_chemical_formula_sum            'C39 H35 Cu F6 I N2 O P'
_chemical_formula_weight         883.10

# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 174 36 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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'

_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                   11.2316(6)
_cell_length_b                   12.5683(7)
_cell_length_c                   14.3333(7)
_cell_angle_alpha                91.434(4)
_cell_angle_beta                 103.968(4)
_cell_angle_gamma                100.004(4)
_cell_volume                     1928.89(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    29992
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.469
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29992
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0588
_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       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6784
_reflns_number_gt                5725
_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       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          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)+(0.1005P)²+3.5318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6784
_refine_ls_number_parameters     525
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I -0.03885(3) 0.37092(3) -0.09937(3) 0.05807(16) Uani 1 1 d . . . . .
Cu1 Cu 0.62843(4) 0.17958(4) 0.31593(3) 0.02911(16) Uani 1 1 d . . . . .
O1 O 0.5252(3) 0.3574(3) 0.0638(2) 0.0401(7) Uani 1 1 d . . . . .
N1 N 0.7166(3) 0.2684(3) 0.4400(2) 0.0273(7) Uani 1 1 d . . . . .
C2 C 0.7896(3) 0.2103(3) 0.4996(3) 0.0291(8) Uani 1 1 d . . . . .
C3 C 0.8730(3) 0.2542(3) 0.5869(3) 0.0302(9) Uani 1 1 d . . . . .
C4 C 0.8779(4) 0.3646(4) 0.6129(3) 0.0343(9) Uani 1 1 d . . . . .
H4 H 0.934248 0.398804 0.670558 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8006(4) 0.4213(4) 0.5541(3) 0.0335(9) Uani 1 1 d . . . . .
H5 H 0.802513 0.495090 0.571776 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7184(4) 0.3724(3) 0.4678(3) 0.0283(8) Uani 1 1 d . . . . .
C7 C 0.9450(4) 0.1854(4) 0.6460(3) 0.0347(9) Uani 1 1 d . . . . .
H7 H 1.002008 0.215384 0.704848 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9337(4) 0.0796(4) 0.6202(3) 0.0348(9) Uani 1 1 d . . . . .
H8 H 0.982679 0.036316 0.660770 0.042 Uiso 1 1 calc R U . . .
N11 N 0.6912(3) 0.0578(3) 0.3879(2) 0.0274(7) Uani 1 1 d . . . . .
C12 C 0.7768(3) 0.0973(3) 0.4716(3) 0.0267(8) Uani 1 1 d . . . . .
C13 C 0.8478(4) 0.0317(4) 0.5313(3) 0.0319(9) Uani 1 1 d . . . . .
C14 C 0.8279(4) -0.0784(4) 0.5017(3) 0.0361(9) Uani 1 1 d . . . . .
H14 H 0.874099 -0.125560 0.539571 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7409(4) -0.1177(4) 0.4173(3) 0.0378(10) Uani 1 1 d . . . . .
H15 H 0.726882 -0.192310 0.396972 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6729(4) -0.0482(3) 0.3612(3) 0.0311(9) Uani 1 1 d . . . . .
C21 C 0.6280(4) 0.4321(3) 0.4083(3) 0.0296(8) Uani 1 1 d . . . . .
C22 C 0.6700(4) 0.5284(3) 0.3683(3) 0.0338(9) Uani 1 1 d . . . . .
C23 C 0.5824(4) 0.5821(3) 0.3137(3) 0.0358(9) Uani 1 1 d . . . . .
H23 H 0.610606 0.647070 0.286558 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4544(4) 0.5441(4) 0.2972(3) 0.0390(10) Uani 1 1 d . . . . .
C25 C 0.4146(4) 0.4515(4) 0.3393(3) 0.0359(9) Uani 1 1 d . . . . .
H25 H 0.327555 0.425803 0.329563 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4983(4) 0.3941(3) 0.3957(3) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.8078(4) 0.5709(4) 0.3802(4) 0.0408(10) Uani 1 1 d . . . . .
H27A H 0.845074 0.603414 0.445980 0.061 Uiso 1 1 calc R U . . .
H27B H 0.818665 0.625796 0.334089 0.061 Uiso 1 1 calc R U . . .
H27C H 0.849035 0.511116 0.368409 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3611(5) 0.6020(5) 0.2335(4) 0.0536(13) Uani 1 1 d . . . . .
H28A H 0.331143 0.650236 0.273688 0.080 Uiso 1 1 calc R U . . .
H28B H 0.290375 0.548531 0.196063 0.080 Uiso 1 1 calc R U . . .
H28C H 0.401426 0.644562 0.189459 0.080 Uiso 1 1 calc R U . . .
C29 C 0.4486(4) 0.2976(4) 0.4433(4) 0.0395(10) Uani 1 1 d . . . . .
H29A H 0.359597 0.295133 0.438508 0.059 Uiso 1 1 calc R U . . .
H29B H 0.493987 0.302994 0.511386 0.059 Uiso 1 1 calc R U . . .
H29C H 0.459615 0.231509 0.411320 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5764(4) -0.0869(3) 0.2702(3) 0.0293(8) Uani 1 1 d . . . . .
C32 C 0.4498(4) -0.0973(3) 0.2698(3) 0.0330(9) Uani 1 1 d . . . . .
C33 C 0.3601(4) -0.1250(4) 0.1824(3) 0.0367(10) Uani 1 1 d . . . . .
H33 H 0.274282 -0.131588 0.181589 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3931(4) -0.1432(4) 0.0963(3) 0.0377(10) Uani 1 1 d . . . . .
C35 C 0.5185(4) -0.1338(4) 0.0990(3) 0.0376(10) Uani 1 1 d . . . . .
H35 H 0.542057 -0.146410 0.040869 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6114(4) -0.1065(3) 0.1844(3) 0.0342(9) Uani 1 1 d . . . . .
C37 C 0.4093(5) -0.0769(5) 0.3599(4) 0.0464(12) Uani 1 1 d . . . . .
H37A H 0.445582 -0.122302 0.409656 0.070 Uiso 1 1 calc R U . . .
H37B H 0.317996 -0.094639 0.346216 0.070 Uiso 1 1 calc R U . . .
H37C H 0.437748 -0.000442 0.382847 0.070 Uiso 1 1 calc R U . . .
C38 C 0.2940(5) -0.1707(5) 0.0023(4) 0.0517(13) Uani 1 1 d . . . . .
H38A H 0.281096 -0.248400 -0.015507 0.078 Uiso 1 1 calc R U . . .
H38B H 0.321233 -0.129570 -0.048463 0.078 Uiso 1 1 calc R U . . .
H38C H 0.215660 -0.151905 0.009946 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7470(4) -0.0931(5) 0.1825(4) 0.0485(12) Uani 1 1 d . . . . .
H39A H 0.752848 -0.107233 0.116349 0.073 Uiso 1 1 calc R U . . .
H39B H 0.786791 -0.144356 0.224080 0.073 Uiso 1 1 calc R U . . .
H39C H 0.789503 -0.018955 0.205843 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5251(5) 0.1412(4) 0.1845(3) 0.0399(10) Uani 1 1 d . . . . .
H41 H 0.487(5) 0.067(5) 0.166(4) 0.050(15) Uiso 1 1 d . . . . .
C42 C 0.5570(4) 0.2391(4) 0.1935(3) 0.0342(9) Uani 1 1 d . . . . .
C43 C 0.5782(5) 0.3518(4) 0.1649(3) 0.0386(10) Uani 1 1 d . . . . .
H43A H 0.540219 0.397380 0.202425 0.046 Uiso 1 1 calc R U . . .
H43B H 0.669049 0.380623 0.180140 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3996(4) 0.3587(3) 0.0346(3) 0.0373(10) Uani 1 1 d . . . . .
C52 C 0.3586(5) 0.3849(4) -0.0606(3) 0.0445(11) Uani 1 1 d . . . . .
H52 H 0.415918 0.399669 -0.099821 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2339(5) 0.3892(4) -0.0972(4) 0.0490(12) Uani 1 1 d . . . . .
H53 H 0.205541 0.408510 -0.161316 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1514(5) 0.3657(4) -0.0410(4) 0.0436(11) Uani 1 1 d . . . . .
C55 C 0.1907(5) 0.3405(4) 0.0532(4) 0.0461(11) Uani 1 1 d . . . . .
H55 H 0.132949 0.326296 0.092090 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3155(5) 0.3360(4) 0.0904(3) 0.0451(11) Uani 1 1 d . . . . .
H56 H 0.343188 0.317282 0.154831 0.054 Uiso 1 1 calc R U . . .
P1 P 0.98615(12) 0.28505(12) 0.29104(10) 0.0495(3) Uani 1 1 d D . . . .
F1 F 1.0362(17) 0.3001(11) 0.4029(6) 0.103(5) Uani 0.490(17) 1 d D U P A 1
F2 F 0.8783(17) 0.3428(18) 0.2829(15) 0.158(9) Uani 0.490(17) 1 d D U P A 1
F3 F 0.9508(16) 0.2565(15) 0.1799(7) 0.074(5) Uani 0.490(17) 1 d D U P A 1
F4 F 0.9063(19) 0.1753(11) 0.3058(11) 0.144(9) Uani 0.490(17) 1 d D U P A 1
F5 F 1.0754(12) 0.3887(10) 0.2741(9) 0.077(4) Uani 0.490(17) 1 d D U P A 1
F6 F 1.1065(12) 0.2261(15) 0.2994(13) 0.121(6) Uani 0.490(17) 1 d D U P A 1
F1' F 0.9770(10) 0.3417(10) 0.3932(7) 0.075(3) Uani 0.510(17) 1 d D U P A 2
F2' F 0.8420(9) 0.2856(15) 0.2600(9) 0.098(5) Uani 0.510(17) 1 d D U P A 2
F3' F 0.9828(18) 0.2459(16) 0.1896(8) 0.100(7) Uani 0.510(17) 1 d D U P A 2
F4' F 0.9518(12) 0.1695(8) 0.3238(11) 0.100(5) Uani 0.510(17) 1 d D U P A 2
F5' F 1.017(2) 0.4056(10) 0.2660(14) 0.149(10) Uani 0.510(17) 1 d D U P A 2
F6' F 1.1255(7) 0.2958(16) 0.3401(12) 0.148(7) Uani 0.510(17) 1 d D U P A 2


_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
I1 C54 2.111(5) . ?
Cu1 C41 1.958(5) . ?
Cu1 C42 1.969(4) . ?
Cu1 N11 2.002(3) . ?
Cu1 N1 2.013(3) . ?
O1 C51 1.374(6) . ?
O1 C43 1.437(5) . ?
N1 C6 1.353(5) . ?
N1 C2 1.355(5) . ?
C2 C3 1.403(6) . ?
C2 C12 1.440(6) . ?
C3 C4 1.416(6) . ?
C3 C7 1.438(6) . ?
C4 C5 1.365(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(6) . ?
C5 H5 0.9500 . ?
C6 C21 1.483(6) . ?
C7 C8 1.347(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.443(6) . ?
C8 H8 0.9500 . ?
N11 C16 1.343(5) . ?
N11 C12 1.362(5) . ?
C12 C13 1.408(6) . ?
C13 C14 1.401(6) . ?
C14 C15 1.376(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(6) . ?
C15 H15 0.9500 . ?
C16 C31 1.488(6) . ?
C21 C22 1.409(6) . ?
C21 C26 1.418(6) . ?
C22 C23 1.386(6) . ?
C22 C27 1.514(6) . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(7) . ?
C24 C28 1.516(7) . ?
C25 C26 1.398(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.496(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 . ?
C31 C32 1.403(6) . ?
C31 C36 1.407(6) . ?
C32 C33 1.397(6) . ?
C32 C37 1.501(6) . ?
C33 C34 1.397(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(6) . ?
C34 C38 1.514(6) . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.510(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.215(6) . ?
C41 H41 0.96(6) . ?
C42 C43 1.479(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C51 C56 1.377(7) . ?
C51 C52 1.398(6) . ?
C52 C53 1.383(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.378(7) . ?
C55 C56 1.386(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P1 F2 1.500(11) . ?
P1 F3' 1.513(9) . ?
P1 F6' 1.534(9) . ?
P1 F4' 1.551(8) . ?
P1 F4 1.558(9) . ?
P1 F1 1.560(8) . ?
P1 F5 1.562(8) . ?
P1 F3 1.562(9) . ?
P1 F5' 1.566(11) . ?
P1 F2' 1.574(9) . ?
P1 F6 1.632(9) . ?
P1 F1' 1.645(7) . ?

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
C41 Cu1 C42 36.04(19) . . ?
C41 Cu1 N11 116.07(17) . . ?
C42 Cu1 N11 150.02(16) . . ?
C41 Cu1 N1 160.12(17) . . ?
C42 Cu1 N1 124.99(16) . . ?
N11 Cu1 N1 83.71(13) . . ?
C51 O1 C43 117.6(4) . . ?
C6 N1 C2 118.8(3) . . ?
C6 N1 Cu1 131.0(3) . . ?
C2 N1 Cu1 110.1(3) . . ?
N1 C2 C3 123.4(4) . . ?
N1 C2 C12 117.2(4) . . ?
C3 C2 C12 119.4(4) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C7 119.2(4) . . ?
C4 C3 C7 123.7(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 120.5(4) . . ?
N1 C6 C21 118.9(3) . . ?
C5 C6 C21 120.5(4) . . ?
C8 C7 C3 121.8(4) . . ?
C8 C7 H7 119.1 . . ?
C3 C7 H7 119.1 . . ?
C7 C8 C13 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C13 C8 H8 119.8 . . ?
C16 N11 C12 118.9(3) . . ?
C16 N11 Cu1 130.4(3) . . ?
C12 N11 Cu1 110.1(3) . . ?
N11 C12 C13 122.7(4) . . ?
N11 C12 C2 117.1(3) . . ?
C13 C12 C2 120.1(4) . . ?
C14 C13 C12 117.4(4) . . ?
C14 C13 C8 123.6(4) . . ?
C12 C13 C8 119.1(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N11 C16 C15 121.1(4) . . ?
N11 C16 C31 116.4(4) . . ?
C15 C16 C31 122.5(4) . . ?
C22 C21 C26 120.0(4) . . ?
C22 C21 C6 120.6(4) . . ?
C26 C21 C6 119.3(4) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C27 119.9(4) . . ?
C21 C22 C27 121.3(4) . . ?
C22 C23 C24 122.2(4) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C28 120.7(4) . . ?
C23 C24 C28 120.9(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.4(4) . . ?
C25 C26 C29 119.2(4) . . ?
C21 C26 C29 122.3(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 C16 119.1(4) . . ?
C36 C31 C16 120.5(4) . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 C37 119.6(4) . . ?
C31 C32 C37 121.7(4) . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C38 121.0(4) . . ?
C33 C34 C38 120.7(4) . . ?
C34 C35 C36 122.0(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.9(4) . . ?
C35 C36 C39 119.7(4) . . ?
C31 C36 C39 121.3(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 Cu1 72.5(3) . . ?
C42 C41 H41 168(3) . . ?
Cu1 C41 H41 119(3) . . ?
C41 C42 C43 158.5(5) . . ?
C41 C42 Cu1 71.5(3) . . ?
C43 C42 Cu1 129.3(3) . . ?
O1 C43 C42 111.3(4) . . ?
O1 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
O1 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O1 C51 C56 125.5(4) . . ?
O1 C51 C52 114.6(4) . . ?
C56 C51 C52 119.8(4) . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 121.1(5) . . ?
C53 C54 I1 119.2(4) . . ?
C55 C54 I1 119.7(4) . . ?
C54 C55 C56 119.2(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C51 C56 C55 120.4(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
F3' P1 F6' 101.0(9) . . ?
F3' P1 F4' 94.3(9) . . ?
F6' P1 F4' 93.7(8) . . ?
F2 P1 F4 92.1(10) . . ?
F2 P1 F1 97.5(9) . . ?
F4 P1 F1 87.4(7) . . ?
F2 P1 F5 93.1(10) . . ?
F4 P1 F5 174.5(9) . . ?
F1 P1 F5 93.4(6) . . ?
F2 P1 F3 91.7(9) . . ?
F4 P1 F3 90.4(8) . . ?
F1 P1 F3 170.6(9) . . ?
F5 P1 F3 88.0(7) . . ?
F3' P1 F5' 90.7(9) . . ?
F6' P1 F5' 86.8(9) . . ?
F4' P1 F5' 174.9(10) . . ?
F3' P1 F2' 90.3(8) . . ?
F6' P1 F2' 168.6(8) . . ?
F4' P1 F2' 87.1(7) . . ?
F5' P1 F2' 91.4(10) . . ?
F2 P1 F6 178.0(10) . . ?
F4 P1 F6 89.8(9) . . ?
F1 P1 F6 82.5(8) . . ?
F5 P1 F6 84.9(7) . . ?
F3 P1 F6 88.3(8) . . ?
F3' P1 F1' 171.0(9) . . ?
F6' P1 F1' 85.0(7) . . ?
F4' P1 F1' 92.1(7) . . ?
F5' P1 F1' 82.9(8) . . ?
F2' P1 F1' 83.6(6) . . ?

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
C6 N1 C2 C3 -3.8(6) . . . . ?
Cu1 N1 C2 C3 172.8(3) . . . . ?
C6 N1 C2 C12 174.6(3) . . . . ?
Cu1 N1 C2 C12 -8.9(4) . . . . ?
N1 C2 C3 C4 0.9(6) . . . . ?
C12 C2 C3 C4 -177.4(3) . . . . ?
N1 C2 C3 C7 179.0(4) . . . . ?
C12 C2 C3 C7 0.7(6) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C7 C3 C4 C5 -176.4(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C2 N1 C6 C5 4.2(5) . . . . ?
Cu1 N1 C6 C5 -171.5(3) . . . . ?
C2 N1 C6 C21 -172.9(3) . . . . ?
Cu1 N1 C6 C21 11.4(5) . . . . ?
C4 C5 C6 N1 -1.8(6) . . . . ?
C4 C5 C6 C21 175.2(4) . . . . ?
C2 C3 C7 C8 -0.6(6) . . . . ?
C4 C3 C7 C8 177.3(4) . . . . ?
C3 C7 C8 C13 -0.1(6) . . . . ?
C16 N11 C12 C13 0.3(6) . . . . ?
Cu1 N11 C12 C13 -172.2(3) . . . . ?
C16 N11 C12 C2 -177.4(3) . . . . ?
Cu1 N11 C12 C2 10.2(4) . . . . ?
N1 C2 C12 N11 -0.8(5) . . . . ?
C3 C2 C12 N11 177.6(3) . . . . ?
N1 C2 C12 C13 -178.5(3) . . . . ?
C3 C2 C12 C13 -0.1(6) . . . . ?
N11 C12 C13 C14 0.2(6) . . . . ?
C2 C12 C13 C14 177.8(4) . . . . ?
N11 C12 C13 C8 -178.1(4) . . . . ?
C2 C12 C13 C8 -0.5(6) . . . . ?
C7 C8 C13 C14 -177.5(4) . . . . ?
C7 C8 C13 C12 0.6(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C8 C13 C14 C15 177.8(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C12 N11 C16 C15 -0.5(6) . . . . ?
Cu1 N11 C16 C15 170.2(3) . . . . ?
C12 N11 C16 C31 178.9(3) . . . . ?
Cu1 N11 C16 C31 -10.5(5) . . . . ?
C14 C15 C16 N11 0.3(7) . . . . ?
C14 C15 C16 C31 -179.0(4) . . . . ?
N1 C6 C21 C22 -121.3(4) . . . . ?
C5 C6 C21 C22 61.6(5) . . . . ?
N1 C6 C21 C26 61.6(5) . . . . ?
C5 C6 C21 C26 -115.4(4) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C6 C21 C22 C23 -179.6(4) . . . . ?
C26 C21 C22 C27 -179.8(4) . . . . ?
C6 C21 C22 C27 3.1(6) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C27 C22 C23 C24 177.4(4) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C22 C23 C24 C28 -177.2(5) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C28 C24 C25 C26 177.8(4) . . . . ?
C24 C25 C26 C21 -1.1(7) . . . . ?
C24 C25 C26 C29 176.8(4) . . . . ?
C22 C21 C26 C25 3.0(6) . . . . ?
C6 C21 C26 C25 -179.9(4) . . . . ?
C22 C21 C26 C29 -174.8(4) . . . . ?
C6 C21 C26 C29 2.3(6) . . . . ?
N11 C16 C31 C32 -74.1(5) . . . . ?
C15 C16 C31 C32 105.3(5) . . . . ?
N11 C16 C31 C36 102.1(5) . . . . ?
C15 C16 C31 C36 -78.5(5) . . . . ?
C36 C31 C32 C33 -1.5(6) . . . . ?
C16 C31 C32 C33 174.8(4) . . . . ?
C36 C31 C32 C37 -179.9(4) . . . . ?
C16 C31 C32 C37 -3.7(6) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C37 C32 C33 C34 179.0(4) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C32 C33 C34 C38 -178.7(5) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C38 C34 C35 C36 178.7(5) . . . . ?
C34 C35 C36 C31 -0.6(7) . . . . ?
C34 C35 C36 C39 -177.6(5) . . . . ?
C32 C31 C36 C35 1.6(6) . . . . ?
C16 C31 C36 C35 -174.6(4) . . . . ?
C32 C31 C36 C39 178.5(4) . . . . ?
C16 C31 C36 C39 2.2(6) . . . . ?
Cu1 C41 C42 C43 166.3(13) . . . . ?
C51 O1 C43 C42 81.8(5) . . . . ?
C41 C42 C43 O1 6.9(15) . . . . ?
Cu1 C42 C43 O1 169.9(3) . . . . ?
C43 O1 C51 C56 -12.1(6) . . . . ?
C43 O1 C51 C52 168.4(4) . . . . ?
O1 C51 C52 C53 -179.6(4) . . . . ?
C56 C51 C52 C53 0.9(7) . . . . ?
C51 C52 C53 C54 -1.4(8) . . . . ?
C52 C53 C54 C55 1.9(8) . . . . ?
C52 C53 C54 I1 -179.2(4) . . . . ?
C53 C54 C55 C56 -1.8(8) . . . . ?
I1 C54 C55 C56 179.3(4) . . . . ?
O1 C51 C56 C55 179.6(5) . . . . ?
C52 C51 C56 C55 -0.8(8) . . . . ?
C54 C55 C56 C51 1.3(8) . . . . ?

_refine_diff_density_max         0.630
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.115




