# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# 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_s2349lm_sq
_database_code_depnum_ccdc_archive 'CCDC 1864076'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        'compound 2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H46 Cu F6 N4 O P3'
_chemical_formula_sum            'C63 H46 Cu F6 N4 O P3'
_chemical_formula_weight         1145.49

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'
O O 0.0106 0.0060 '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'

_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                   11.2628(9)
_cell_length_b                   12.4158(9)
_cell_length_c                   21.9828(19)
_cell_angle_alpha                83.055(4)
_cell_angle_beta                 78.448(4)
_cell_angle_gamma                87.667(3)
_cell_volume                     2989.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    8882
_cell_measurement_theta_min      1.653
_cell_measurement_theta_max      26.442

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.507
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49288
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.653
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12239
_reflns_number_gt                8882
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12239
_refine_ls_number_parameters     707
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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
CU1 Cu 0.65184(2) 0.71861(2) 0.26726(2) 0.01974(8) Uani 1 1 d . . . . .
P1 P 0.57428(5) 0.62860(4) 0.36166(3) 0.01747(12) Uani 1 1 d . . . . .
P2 P 0.63659(6) 0.90399(5) 0.25865(3) 0.02786(15) Uani 1 1 d . . . . .
O1 O 0.64017(12) 0.84280(11) 0.38843(7) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.63194(15) 0.68389(14) 0.17866(8) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.5296(2) 0.68457(18) 0.15652(11) 0.0277(5) Uani 1 1 d . . . . .
N2 N 0.83457(15) 0.68806(13) 0.22534(8) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.5302(2) 0.6720(2) 0.09433(12) 0.0350(6) Uani 1 1 d . . . . .
H2 H 0.456234 0.674565 0.079678 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6373(2) 0.6562(2) 0.05457(12) 0.0345(6) Uani 1 1 d . . . . .
H3 H 0.638045 0.648375 0.012034 0.041 Uiso 1 1 calc R U . . .
N3 N 0.7273(2) 0.5008(2) -0.06277(11) 0.0465(6) Uani 1 1 d . . . . .
C4 C 0.7470(2) 0.65134(18) 0.07645(11) 0.0267(5) Uani 1 1 d . . . . .
N4 N 1.2679(2) 0.7798(2) 0.03576(11) 0.0496(6) Uani 1 1 d . . . . .
C5 C 0.73866(19) 0.67005(17) 0.13880(10) 0.0221(5) Uani 1 1 d . . . . .
C6 C 0.84884(18) 0.67713(16) 0.16336(10) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.93345(18) 0.69106(16) 0.25023(10) 0.0207(5) Uani 1 1 d . . . . .
C8 C 1.04880(19) 0.67853(18) 0.21469(11) 0.0251(5) Uani 1 1 d . . . . .
H8 H 1.117409 0.675487 0.233947 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0641(2) 0.67053(18) 0.15190(11) 0.0282(5) Uani 1 1 d . . . . .
H9 H 1.143021 0.661649 0.127696 0.034 Uiso 1 1 calc R U . . .
C10 C 0.96268(19) 0.67551(17) 0.12360(10) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.9713(2) 0.67273(18) 0.05626(11) 0.0276(5) Uani 1 1 d . . . . .
C12 C 0.8664(2) 0.64297(18) 0.03536(11) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.8822(2) 0.6113(2) -0.02506(11) 0.0321(6) Uani 1 1 d . . . . .
C14 C 0.9919(2) 0.6294(2) -0.06960(11) 0.0352(6) Uani 1 1 d . . . . .
C15 C 1.0884(2) 0.6785(2) -0.05175(12) 0.0376(6) Uani 1 1 d . . . . .
C16 C 1.0774(2) 0.6953(2) 0.01204(11) 0.0322(6) Uani 1 1 d . . . . .
C17 C 1.1946(2) 0.7064(3) -0.09717(13) 0.0497(8) Uani 1 1 d . . . . .
H17 H 1.259016 0.741854 -0.086055 0.060 Uiso 1 1 calc R U . . .
C18 C 1.2036(3) 0.6821(3) -0.15680(14) 0.0601(9) Uani 1 1 d . . . . .
H18 H 1.275286 0.699808 -0.186862 0.072 Uiso 1 1 calc R U . . .
C19 C 1.1090(3) 0.6316(3) -0.17449(13) 0.0551(8) Uani 1 1 d . . . . .
H19 H 1.117366 0.615281 -0.216272 0.066 Uiso 1 1 calc R U . . .
C20 C 1.0050(3) 0.6056(2) -0.13235(12) 0.0440(7) Uani 1 1 d . . . . .
H20 H 0.941240 0.571494 -0.144880 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7910(2) 0.5529(2) -0.04453(12) 0.0363(6) Uani 1 1 d . . . . .
C22 C 1.1822(2) 0.7424(2) 0.02754(12) 0.0379(6) Uani 1 1 d . . . . .
C23 C 0.4120(2) 0.7025(2) 0.20052(12) 0.0370(6) Uani 1 1 d . . . . .
H23A H 0.369616 0.633538 0.212978 0.055 Uiso 1 1 calc R U . . .
H23B H 0.361359 0.754777 0.179625 0.055 Uiso 1 1 calc R U . . .
H23C H 0.428300 0.730910 0.237686 0.055 Uiso 1 1 calc R U . . .
C24 C 0.91800(19) 0.70724(19) 0.31736(10) 0.0267(5) Uani 1 1 d . . . . .
H24A H 0.845984 0.752895 0.329169 0.040 Uiso 1 1 calc R U . . .
H24B H 0.989647 0.742755 0.324111 0.040 Uiso 1 1 calc R U . . .
H24C H 0.908187 0.636718 0.343018 0.040 Uiso 1 1 calc R U . . .
C25 C 0.65971(17) 0.65445(16) 0.42093(10) 0.0186(4) Uani 1 1 d . . . . .
C26 C 0.68514(17) 0.76072(16) 0.42748(10) 0.0190(5) Uani 1 1 d . . . . .
C27 C 0.75552(18) 0.78825(17) 0.46816(11) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.80707(19) 0.70370(18) 0.50235(11) 0.0251(5) Uani 1 1 d . . . . .
H28 H 0.857338 0.719457 0.529957 0.030 Uiso 1 1 calc R U . . .
C29 C 0.78565(19) 0.59700(18) 0.49643(11) 0.0251(5) Uani 1 1 d . . . . .
H29 H 0.822286 0.540124 0.519626 0.030 Uiso 1 1 calc R U . . .
C30 C 0.71135(18) 0.57192(17) 0.45705(10) 0.0214(5) Uani 1 1 d . . . . .
H30 H 0.695383 0.498197 0.454580 0.026 Uiso 1 1 calc R U . . .
C31 C 0.7299(2) 0.96761(17) 0.30290(12) 0.0286(5) Uani 1 1 d . . . . .
C32 C 0.72200(19) 0.92648(16) 0.36485(11) 0.0246(5) Uani 1 1 d . . . . .
C33 C 0.79151(19) 0.96195(17) 0.40418(12) 0.0281(5) Uani 1 1 d . . . . .
C34 C 0.8744(2) 1.04392(18) 0.37784(14) 0.0356(6) Uani 1 1 d . . . . .
H34 H 0.924202 1.070101 0.402772 0.043 Uiso 1 1 calc R U . . .
C35 C 0.8847(2) 1.08719(19) 0.31633(14) 0.0399(7) Uani 1 1 d . . . . .
H35 H 0.941744 1.142550 0.299353 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8127(2) 1.05084(18) 0.27889(13) 0.0361(6) Uani 1 1 d . . . . .
H36 H 0.819599 1.082493 0.236800 0.043 Uiso 1 1 calc R U . . .
C37 C 0.77088(19) 0.90868(18) 0.47125(12) 0.0282(5) Uani 1 1 d . . . . .
C38 C 0.6519(2) 0.95529(19) 0.50794(13) 0.0342(6) Uani 1 1 d . . . . .
H38A H 0.657935 1.034179 0.506106 0.051 Uiso 1 1 calc R U . . .
H38B H 0.638663 0.922873 0.551622 0.051 Uiso 1 1 calc R U . . .
H38C H 0.583791 0.938314 0.489308 0.051 Uiso 1 1 calc R U . . .
C39 C 0.8737(2) 0.9290(2) 0.50416(14) 0.0410(7) Uani 1 1 d . . . . .
H39A H 0.950478 0.902724 0.480601 0.061 Uiso 1 1 calc R U . . .
H39B H 0.857991 0.890328 0.546481 0.061 Uiso 1 1 calc R U . . .
H39C H 0.878695 1.006952 0.506502 0.061 Uiso 1 1 calc R U . . .
C40 C 0.58364(18) 0.48119(16) 0.36447(10) 0.0180(4) Uani 1 1 d . . . . .
C41 C 0.69395(19) 0.43631(17) 0.33657(11) 0.0244(5) Uani 1 1 d . . . . .
H41 H 0.758560 0.482540 0.316040 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7096(2) 0.32516(18) 0.33865(11) 0.0297(6) Uani 1 1 d . . . . .
H42 H 0.785750 0.295234 0.320734 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6150(2) 0.25720(18) 0.36668(11) 0.0289(5) Uani 1 1 d . . . . .
H43 H 0.625662 0.180729 0.367872 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5053(2) 0.30131(18) 0.39284(12) 0.0312(6) Uani 1 1 d . . . . .
H44 H 0.439481 0.254960 0.411264 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4899(2) 0.41232(17) 0.39258(11) 0.0253(5) Uani 1 1 d . . . . .
H45 H 0.414361 0.441553 0.411844 0.030 Uiso 1 1 calc R U . . .
C46 C 0.41710(18) 0.65662(16) 0.39899(10) 0.0193(5) Uani 1 1 d . . . . .
C47 C 0.32341(19) 0.63072(17) 0.37063(12) 0.0274(5) Uani 1 1 d . . . . .
H47 H 0.341783 0.596769 0.333302 0.033 Uiso 1 1 calc R U . . .
C48 C 0.2045(2) 0.65385(19) 0.39618(13) 0.0353(6) Uani 1 1 d . . . . .
H48 H 0.141495 0.635814 0.376405 0.042 Uiso 1 1 calc R U . . .
C49 C 0.1764(2) 0.70338(19) 0.45069(14) 0.0382(7) Uani 1 1 d . . . . .
H49 H 0.094367 0.719525 0.468151 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2681(2) 0.72913(19) 0.47950(12) 0.0344(6) Uani 1 1 d . . . . .
H50 H 0.249143 0.762754 0.516931 0.041 Uiso 1 1 calc R U . . .
C51 C 0.38808(19) 0.70592(17) 0.45379(11) 0.0256(5) Uani 1 1 d . . . . .
H51 H 0.450813 0.723846 0.473771 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4915(2) 0.97363(18) 0.28076(11) 0.0278(5) Uani 1 1 d . . . . .
C53 C 0.3897(2) 0.91447(19) 0.30945(11) 0.0344(6) Uani 1 1 d . . . . .
H53 H 0.395628 0.837569 0.316105 0.041 Uiso 1 1 calc R U . . .
C54 C 0.2791(2) 0.9660(2) 0.32862(12) 0.0394(6) Uani 1 1 d . . . . .
H54 H 0.209669 0.924529 0.347818 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2705(2) 1.0775(2) 0.31968(12) 0.0381(6) Uani 1 1 d . . . . .
H55 H 0.194780 1.112966 0.332383 0.046 Uiso 1 1 calc R U . . .
C56 C 0.3716(2) 1.1378(2) 0.29230(13) 0.0409(7) Uani 1 1 d . . . . .
H56 H 0.365667 1.214784 0.286967 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4813(2) 1.08644(19) 0.27263(12) 0.0357(6) Uani 1 1 d . . . . .
H57 H 0.550375 1.128378 0.253417 0.043 Uiso 1 1 calc R U . . .
C58 C 0.6946(3) 0.95413(19) 0.17687(13) 0.0453(7) Uani 1 1 d . . . . .
C59 C 0.6155(4) 0.9864(3) 0.13729(15) 0.0664(10) Uani 1 1 d . . . . .
H59 H 0.531645 0.996555 0.153558 0.080 Uiso 1 1 calc R U . . .
C60 C 0.6618(5) 1.0045(3) 0.07143(18) 0.0949(14) Uani 1 1 d . . . . .
H60 H 0.609291 1.026705 0.043244 0.114 Uiso 1 1 calc R U . . .
C61 C 0.7837(5) 0.9890(3) 0.0497(2) 0.1017(16) Uani 1 1 d . U . . .
H61 H 0.814319 0.999967 0.005959 0.122 Uiso 1 1 calc R U . . .
C62 C 0.8617(4) 0.9588(3) 0.08823(19) 0.0841(13) Uani 1 1 d . U . . .
H62 H 0.945771 0.950622 0.071800 0.101 Uiso 1 1 calc R U . . .
C63 C 0.8176(3) 0.9401(2) 0.15178(15) 0.0617(10) Uani 1 1 d . . . . .
H63 H 0.871937 0.917195 0.178945 0.074 Uiso 1 1 calc R U . . .
P3 P 0.10072(6) 1.38316(5) 0.32124(3) 0.03470(17) Uani 1 1 d . . . . .
F1 F 0.21843(13) 1.33999(12) 0.34700(7) 0.0467(4) Uani 1 1 d . . . . .
F2 F 0.05821(14) 1.44738(12) 0.38045(8) 0.0531(4) Uani 1 1 d . . . . .
F3 F 0.14169(15) 1.31668(14) 0.26220(8) 0.0614(5) Uani 1 1 d . . . . .
F4 F 0.17492(14) 1.48570(13) 0.28405(8) 0.0573(5) Uani 1 1 d . . . . .
F5 F -0.01531(14) 1.42847(14) 0.29441(9) 0.0655(5) Uani 1 1 d . . . . .
F6 F 0.02790(15) 1.28073(13) 0.35830(9) 0.0638(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 N1 2.1011(18) . ?
CU1 N2 2.1190(16) . ?
CU1 P1 2.2608(6) . ?
CU1 P2 2.2887(6) . ?
P1 C40 1.823(2) . ?
P1 C25 1.832(2) . ?
P1 C46 1.834(2) . ?
P2 C52 1.823(2) . ?
P2 C31 1.827(3) . ?
P2 C58 1.827(3) . ?
O1 C26 1.397(2) . ?
O1 C32 1.398(2) . ?
N1 C1 1.337(3) . ?
N1 C5 1.356(3) . ?
C1 C2 1.393(3) . ?
C1 C23 1.502(3) . ?
N2 C7 1.339(3) . ?
N2 C6 1.362(3) . ?
C2 C3 1.363(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
N3 C21 1.144(3) . ?
C4 C5 1.402(3) . ?
C4 C12 1.470(3) . ?
N4 C22 1.143(3) . ?
C5 C6 1.459(3) . ?
C6 C10 1.401(3) . ?
C7 C8 1.389(3) . ?
C7 C24 1.488(3) . ?
C8 C9 1.372(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.469(3) . ?
C11 C16 1.396(3) . ?
C11 C12 1.427(3) . ?
C12 C13 1.406(3) . ?
C13 C14 1.422(3) . ?
C13 C21 1.441(4) . ?
C14 C15 1.411(4) . ?
C14 C20 1.423(4) . ?
C15 C17 1.421(4) . ?
C15 C16 1.423(3) . ?
C16 C22 1.454(4) . ?
C17 C18 1.364(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.392(3) . ?
C25 C30 1.399(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.392(3) . ?
C27 C37 1.523(3) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 C36 1.402(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.400(3) . ?
C33 C37 1.518(4) . ?
C34 C35 1.377(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C39 1.527(3) . ?
C37 C38 1.549(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.383(3) . ?
C40 C41 1.397(3) . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.395(3) . ?
C46 C51 1.392(3) . ?
C47 C48 1.378(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 C57 1.393(3) . ?
C53 C54 1.389(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.381(4) . ?
C58 C63 1.398(4) . ?
C59 C60 1.431(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.349(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.380(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
P3 F6 1.5876(18) . ?
P3 F2 1.5903(17) . ?
P3 F1 1.5921(15) . ?
P3 F5 1.5939(16) . ?
P3 F4 1.5965(17) . ?
P3 F3 1.6021(17) . ?

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 CU1 N2 79.12(7) . . ?
N1 CU1 P1 128.17(5) . . ?
N2 CU1 P1 118.97(5) . . ?
N1 CU1 P2 102.73(5) . . ?
N2 CU1 P2 103.73(5) . . ?
P1 CU1 P2 116.69(2) . . ?
C40 P1 C25 102.49(9) . . ?
C40 P1 C46 104.24(9) . . ?
C25 P1 C46 102.89(9) . . ?
C40 P1 CU1 114.47(7) . . ?
C25 P1 CU1 111.62(7) . . ?
C46 P1 CU1 119.24(7) . . ?
C52 P2 C31 101.16(10) . . ?
C52 P2 C58 106.05(12) . . ?
C31 P2 C58 105.16(13) . . ?
C52 P2 CU1 121.51(8) . . ?
C31 P2 CU1 114.38(7) . . ?
C58 P2 CU1 107.25(8) . . ?
C26 O1 C32 113.41(16) . . ?
C1 N1 C5 118.20(19) . . ?
C1 N1 CU1 127.69(15) . . ?
C5 N1 CU1 113.76(14) . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 C23 117.9(2) . . ?
C2 C1 C23 120.1(2) . . ?
C7 N2 C6 118.80(17) . . ?
C7 N2 CU1 128.08(14) . . ?
C6 N2 CU1 112.62(13) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 116.3(2) . . ?
C5 C4 C12 120.1(2) . . ?
C3 C4 C12 123.1(2) . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 C6 116.75(19) . . ?
C4 C5 C6 119.75(19) . . ?
N2 C6 C10 122.7(2) . . ?
N2 C6 C5 116.90(18) . . ?
C10 C6 C5 120.3(2) . . ?
N2 C7 C8 121.2(2) . . ?
N2 C7 C24 118.80(18) . . ?
C8 C7 C24 120.03(19) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C6 C10 C9 116.7(2) . . ?
C6 C10 C11 120.0(2) . . ?
C9 C10 C11 123.23(19) . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C10 123.3(2) . . ?
C12 C11 C10 118.1(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C4 123.0(2) . . ?
C11 C12 C4 118.9(2) . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 C21 122.2(2) . . ?
C14 C13 C21 115.7(2) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 C20 119.0(2) . . ?
C13 C14 C20 122.3(3) . . ?
C14 C15 C17 119.4(2) . . ?
C14 C15 C16 118.5(2) . . ?
C17 C15 C16 122.1(3) . . ?
C11 C16 C15 122.3(2) . . ?
C11 C16 C22 122.1(2) . . ?
C15 C16 C22 115.5(2) . . ?
C18 C17 C15 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C15 C17 H17 120.2 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C14 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C14 C20 H20 120.0 . . ?
N3 C21 C13 173.6(3) . . ?
N4 C22 C16 175.6(3) . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 116.9(2) . . ?
C26 C25 P1 119.58(16) . . ?
C30 C25 P1 123.29(16) . . ?
C27 C26 C25 123.88(19) . . ?
C27 C26 O1 119.25(18) . . ?
C25 C26 O1 116.82(19) . . ?
C26 C27 C28 117.4(2) . . ?
C26 C27 C37 117.20(19) . . ?
C28 C27 C37 125.4(2) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C36 117.2(2) . . ?
C32 C31 P2 116.91(17) . . ?
C36 C31 P2 125.8(2) . . ?
C31 C32 C33 124.2(2) . . ?
C31 C32 O1 117.0(2) . . ?
C33 C32 O1 118.8(2) . . ?
C32 C33 C34 116.6(2) . . ?
C32 C33 C37 117.5(2) . . ?
C34 C33 C37 126.0(2) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C33 C37 C27 106.03(18) . . ?
C33 C37 C39 112.6(2) . . ?
C27 C37 C39 112.0(2) . . ?
C33 C37 C38 108.70(19) . . ?
C27 C37 C38 109.08(18) . . ?
C39 C37 C38 108.27(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.72(19) . . ?
C45 C40 P1 124.38(15) . . ?
C41 C40 P1 116.89(16) . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.4(2) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 120.48(19) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C51 118.68(19) . . ?
C47 C46 P1 119.05(17) . . ?
C51 C46 P1 122.24(16) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.1(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.5(2) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C53 C52 C57 118.6(2) . . ?
C53 C52 P2 119.89(16) . . ?
C57 C52 P2 121.46(19) . . ?
C52 C53 C54 120.9(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.1(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 120.5(2) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C59 C58 C63 119.4(3) . . ?
C59 C58 P2 120.4(2) . . ?
C63 C58 P2 119.2(2) . . ?
C58 C59 C60 119.1(4) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C61 C60 C59 118.7(4) . . ?
C61 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C62 C61 C60 122.5(4) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C61 C62 C63 119.2(4) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C58 121.2(4) . . ?
C62 C63 H63 119.4 . . ?
C58 C63 H63 119.4 . . ?
F6 P3 F2 89.46(10) . . ?
F6 P3 F1 90.27(9) . . ?
F2 P3 F1 90.23(9) . . ?
F6 P3 F5 91.03(10) . . ?
F2 P3 F5 89.98(9) . . ?
F1 P3 F5 178.69(11) . . ?
F6 P3 F4 179.55(10) . . ?
F2 P3 F4 90.65(10) . . ?
F1 P3 F4 89.30(9) . . ?
F5 P3 F4 89.40(10) . . ?
F6 P3 F3 89.45(10) . . ?
F2 P3 F3 178.89(11) . . ?
F1 P3 F3 90.00(9) . . ?
F5 P3 F3 89.81(9) . . ?
F4 P3 F3 90.43(10) . . ?

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
C5 N1 C1 C2 -0.3(3) . . . . ?
CU1 N1 C1 C2 172.52(17) . . . . ?
C5 N1 C1 C23 -178.6(2) . . . . ?
CU1 N1 C1 C23 -5.8(3) . . . . ?
N1 C1 C2 C3 1.5(4) . . . . ?
C23 C1 C2 C3 179.8(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -3.7(3) . . . . ?
C2 C3 C4 C12 -175.1(2) . . . . ?
C1 N1 C5 C4 -3.1(3) . . . . ?
CU1 N1 C5 C4 -176.90(16) . . . . ?
C1 N1 C5 C6 175.94(19) . . . . ?
CU1 N1 C5 C6 2.2(2) . . . . ?
C3 C4 C5 N1 5.0(3) . . . . ?
C12 C4 C5 N1 176.75(19) . . . . ?
C3 C4 C5 C6 -174.0(2) . . . . ?
C12 C4 C5 C6 -2.3(3) . . . . ?
C7 N2 C6 C10 -4.0(3) . . . . ?
CU1 N2 C6 C10 168.57(16) . . . . ?
C7 N2 C6 C5 177.71(18) . . . . ?
CU1 N2 C6 C5 -9.7(2) . . . . ?
N1 C5 C6 N2 5.2(3) . . . . ?
C4 C5 C6 N2 -175.67(19) . . . . ?
N1 C5 C6 C10 -173.10(19) . . . . ?
C4 C5 C6 C10 6.0(3) . . . . ?
C6 N2 C7 C8 -2.8(3) . . . . ?
CU1 N2 C7 C8 -174.11(15) . . . . ?
C6 N2 C7 C24 177.68(18) . . . . ?
CU1 N2 C7 C24 6.4(3) . . . . ?
N2 C7 C8 C9 4.7(3) . . . . ?
C24 C7 C8 C9 -175.8(2) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
N2 C6 C10 C9 8.6(3) . . . . ?
C5 C6 C10 C9 -173.15(19) . . . . ?
N2 C6 C10 C11 -174.85(19) . . . . ?
C5 C6 C10 C11 3.4(3) . . . . ?
C8 C9 C10 C6 -6.5(3) . . . . ?
C8 C9 C10 C11 177.1(2) . . . . ?
C6 C10 C11 C16 165.1(2) . . . . ?
C9 C10 C11 C16 -18.6(3) . . . . ?
C6 C10 C11 C12 -16.4(3) . . . . ?
C9 C10 C11 C12 159.9(2) . . . . ?
C16 C11 C12 C13 15.8(3) . . . . ?
C10 C11 C12 C13 -162.8(2) . . . . ?
C16 C11 C12 C4 -161.5(2) . . . . ?
C10 C11 C12 C4 19.9(3) . . . . ?
C5 C4 C12 C13 172.0(2) . . . . ?
C3 C4 C12 C13 -16.9(4) . . . . ?
C5 C4 C12 C11 -10.9(3) . . . . ?
C3 C4 C12 C11 160.3(2) . . . . ?
C11 C12 C13 C14 -13.4(3) . . . . ?
C4 C12 C13 C14 163.8(2) . . . . ?
C11 C12 C13 C21 163.0(2) . . . . ?
C4 C12 C13 C21 -19.8(4) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C21 C13 C14 C15 -175.1(2) . . . . ?
C12 C13 C14 C20 -174.8(2) . . . . ?
C21 C13 C14 C20 8.6(4) . . . . ?
C13 C14 C15 C17 -174.2(2) . . . . ?
C20 C14 C15 C17 2.2(4) . . . . ?
C13 C14 C15 C16 7.7(4) . . . . ?
C20 C14 C15 C16 -175.9(2) . . . . ?
C12 C11 C16 C15 -6.9(3) . . . . ?
C10 C11 C16 C15 171.6(2) . . . . ?
C12 C11 C16 C22 170.1(2) . . . . ?
C10 C11 C16 C22 -11.4(4) . . . . ?
C14 C15 C16 C11 -5.1(4) . . . . ?
C17 C15 C16 C11 176.9(2) . . . . ?
C14 C15 C16 C22 177.7(2) . . . . ?
C17 C15 C16 C22 -0.3(4) . . . . ?
C14 C15 C17 C18 -2.2(4) . . . . ?
C16 C15 C17 C18 175.7(3) . . . . ?
C15 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C14 -0.2(4) . . . . ?
C15 C14 C20 C19 -1.0(4) . . . . ?
C13 C14 C20 C19 175.3(3) . . . . ?
C40 P1 C25 C26 172.46(16) . . . . ?
C46 P1 C25 C26 -79.53(17) . . . . ?
CU1 P1 C25 C26 49.49(17) . . . . ?
C40 P1 C25 C30 -1.56(19) . . . . ?
C46 P1 C25 C30 106.45(18) . . . . ?
CU1 P1 C25 C30 -124.53(16) . . . . ?
C30 C25 C26 C27 -1.4(3) . . . . ?
P1 C25 C26 C27 -175.79(16) . . . . ?
C30 C25 C26 O1 175.91(17) . . . . ?
P1 C25 C26 O1 1.5(2) . . . . ?
C32 O1 C26 C27 38.3(2) . . . . ?
C32 O1 C26 C25 -139.15(18) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
O1 C26 C27 C28 -174.63(18) . . . . ?
C25 C26 C27 C37 -177.92(19) . . . . ?
O1 C26 C27 C37 4.8(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C37 C27 C28 C29 179.1(2) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C25 2.1(3) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
P1 C25 C30 C29 173.16(16) . . . . ?
C52 P2 C31 C32 82.83(18) . . . . ?
C58 P2 C31 C32 -166.97(17) . . . . ?
CU1 P2 C31 C32 -49.57(18) . . . . ?
C52 P2 C31 C36 -100.3(2) . . . . ?
C58 P2 C31 C36 9.9(2) . . . . ?
CU1 P2 C31 C36 127.27(17) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
P2 C31 C32 C33 176.58(16) . . . . ?
C36 C31 C32 O1 -179.40(17) . . . . ?
P2 C31 C32 O1 -2.3(2) . . . . ?
C26 O1 C32 C31 138.97(19) . . . . ?
C26 O1 C32 C33 -39.9(2) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
O1 C32 C33 C34 178.36(17) . . . . ?
C31 C32 C33 C37 179.54(19) . . . . ?
O1 C32 C33 C37 -1.6(3) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C37 C33 C34 C35 -179.4(2) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 -1.3(3) . . . . ?
C32 C31 C36 C35 1.4(3) . . . . ?
P2 C31 C36 C35 -175.39(17) . . . . ?
C32 C33 C37 C27 40.7(2) . . . . ?
C34 C33 C37 C27 -139.3(2) . . . . ?
C32 C33 C37 C39 163.53(19) . . . . ?
C34 C33 C37 C39 -16.4(3) . . . . ?
C32 C33 C37 C38 -76.5(2) . . . . ?
C34 C33 C37 C38 103.5(2) . . . . ?
C26 C27 C37 C33 -42.3(2) . . . . ?
C28 C27 C37 C33 137.1(2) . . . . ?
C26 C27 C37 C39 -165.6(2) . . . . ?
C28 C27 C37 C39 13.8(3) . . . . ?
C26 C27 C37 C38 74.6(3) . . . . ?
C28 C27 C37 C38 -106.0(2) . . . . ?
C25 P1 C40 C45 103.9(2) . . . . ?
C46 P1 C40 C45 -3.1(2) . . . . ?
CU1 P1 C40 C45 -135.06(18) . . . . ?
C25 P1 C40 C41 -75.54(18) . . . . ?
C46 P1 C40 C41 177.49(17) . . . . ?
CU1 P1 C40 C41 45.49(19) . . . . ?
C45 C40 C41 C42 -1.8(3) . . . . ?
P1 C40 C41 C42 177.73(18) . . . . ?
C40 C41 C42 C43 2.0(4) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C45 -1.5(4) . . . . ?
C41 C40 C45 C44 -0.1(3) . . . . ?
P1 C40 C45 C44 -179.58(18) . . . . ?
C43 C44 C45 C40 1.8(4) . . . . ?
C40 P1 C46 C47 -64.46(18) . . . . ?
C25 P1 C46 C47 -171.13(17) . . . . ?
CU1 P1 C46 C47 64.73(18) . . . . ?
C40 P1 C46 C51 117.51(18) . . . . ?
C25 P1 C46 C51 10.8(2) . . . . ?
CU1 P1 C46 C51 -113.31(17) . . . . ?
C51 C46 C47 C48 0.3(3) . . . . ?
P1 C46 C47 C48 -177.84(17) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C46 0.0(3) . . . . ?
C47 C46 C51 C50 -0.2(3) . . . . ?
P1 C46 C51 C50 177.81(17) . . . . ?
C31 P2 C52 C53 -121.1(2) . . . . ?
C58 P2 C52 C53 129.4(2) . . . . ?
CU1 P2 C52 C53 6.8(2) . . . . ?
C31 P2 C52 C57 55.3(2) . . . . ?
C58 P2 C52 C57 -54.2(2) . . . . ?
CU1 P2 C52 C57 -176.80(17) . . . . ?
C57 C52 C53 C54 1.3(4) . . . . ?
P2 C52 C53 C54 177.8(2) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C54 C55 C56 C57 1.3(4) . . . . ?
C55 C56 C57 C52 -0.7(4) . . . . ?
C53 C52 C57 C56 -0.6(4) . . . . ?
P2 C52 C57 C56 -177.1(2) . . . . ?
C52 P2 C58 C59 -30.3(3) . . . . ?
C31 P2 C58 C59 -136.9(2) . . . . ?
CU1 P2 C58 C59 100.9(2) . . . . ?
C52 P2 C58 C63 162.0(2) . . . . ?
C31 P2 C58 C63 55.3(2) . . . . ?
CU1 P2 C58 C63 -66.8(2) . . . . ?
C63 C58 C59 C60 0.2(4) . . . . ?
P2 C58 C59 C60 -167.6(3) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C59 C60 C61 C62 -0.9(7) . . . . ?
C60 C61 C62 C63 1.6(6) . . . . ?
C61 C62 C63 C58 -1.4(5) . . . . ?
C59 C58 C63 C62 0.6(4) . . . . ?
P2 C58 C63 C62 168.5(2) . . . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.058




####################################################################### 
# 
# 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_s2389lc
_database_code_depnum_ccdc_archive 'CCDC 1864077'
_audit_update_record             
;
2018-08-27 deposited with the CCDC.
2018-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'compound 2''
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H28 Cu N8, F6 P'
_chemical_formula_sum            'C48 H28 Cu F6 N8 P'
_chemical_formula_weight         925.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1362(5)
_cell_length_b                   10.6863(7)
_cell_length_c                   22.4625(13)
_cell_angle_alpha                86.186(4)
_cell_angle_beta                 81.280(4)
_cell_angle_gamma                87.085(5)
_cell_volume                     1924.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5064
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      65.59

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    1.876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7266
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         I\mS
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23569
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         65.59
_reflns_number_total             6457
_reflns_number_gt                5064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.3318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6457
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74578(5) 0.67378(4) 0.247765(16) 0.03340(14) Uani 1 1 d . . .
N1 N 0.6351(3) 0.5287(2) 0.21674(9) 0.0299(5) Uani 1 1 d . . .
C1 C 0.4926(3) 0.4770(3) 0.24210(12) 0.0343(6) Uani 1 1 d . . .
N2 N 0.9324(3) 0.61789(19) 0.18355(9) 0.0301(5) Uani 1 1 d . . .
C2 C 0.4467(4) 0.3647(3) 0.22310(12) 0.0401(7) Uani 1 1 d . . .
H2 H 0.3492 0.3261 0.2430 0.048 Uiso 1 1 calc R . .
C3 C 0.5425(4) 0.3094(3) 0.17539(12) 0.0389(6) Uani 1 1 d . . .
H3 H 0.5109 0.2323 0.1626 0.047 Uiso 1 1 calc R . .
N3 N 0.4297(4) 0.1644(3) 0.06586(12) 0.0535(7) Uani 1 1 d . . .
N4 N 1.3321(3) 0.4072(3) -0.03214(11) 0.0447(6) Uani 1 1 d . . .
C4 C 0.6866(3) 0.3658(2) 0.14530(11) 0.0311(6) Uani 1 1 d . . .
N5 N 0.6435(3) 0.84034(19) 0.27599(9) 0.0280(5) Uani 1 1 d . . .
C5 C 0.7307(3) 0.4737(2) 0.17027(11) 0.0296(5) Uani 1 1 d . . .
N6 N 0.7906(3) 0.6568(2) 0.33571(9) 0.0300(5) Uani 1 1 d . . .
C6 C 0.8954(3) 0.5224(2) 0.15171(11) 0.0292(5) Uani 1 1 d . . .
C7 C 1.0112(3) 0.4637(2) 0.10848(11) 0.0301(6) Uani 1 1 d . . .
N7 N 0.5056(4) 1.3155(2) 0.39955(13) 0.0504(7) Uani 1 1 d . . .
N8 N 0.9732(3) 0.7613(2) 0.56287(10) 0.0403(6) Uani 1 1 d . . .
C8 C 1.1755(4) 0.5030(3) 0.10317(12) 0.0381(6) Uani 1 1 d . . .
H8 H 1.2610 0.4628 0.0766 0.046 Uiso 1 1 calc R . .
C9 C 1.2135(4) 0.5984(3) 0.13582(12) 0.0386(6) Uani 1 1 d . . .
H9 H 1.3248 0.6245 0.1317 0.046 Uiso 1 1 calc R . .
C10 C 1.0886(4) 0.6575(3) 0.17527(12) 0.0347(6) Uani 1 1 d . . .
C11 C 0.3919(4) 0.5406(3) 0.29391(13) 0.0411(7) Uani 1 1 d . . .
H11A H 0.4322 0.5110 0.3315 0.062 Uiso 1 1 calc R . .
H11B H 0.2746 0.5209 0.2964 0.062 Uiso 1 1 calc R . .
H11C H 0.4030 0.6316 0.2877 0.062 Uiso 1 1 calc R . .
C12 C 1.1211(4) 0.7627(3) 0.21208(13) 0.0432(7) Uani 1 1 d . . .
H12A H 1.0669 0.8405 0.1976 0.065 Uiso 1 1 calc R . .
H12B H 1.2413 0.7733 0.2082 0.065 Uiso 1 1 calc R . .
H12C H 1.0765 0.7434 0.2545 0.065 Uiso 1 1 calc R . .
C13 C 0.7914(3) 0.3190(2) 0.09168(11) 0.0314(6) Uani 1 1 d . . .
C14 C 0.7332(4) 0.2347(2) 0.05550(11) 0.0343(6) Uani 1 1 d . . .
C15 C 0.8346(4) 0.1828(3) 0.00506(11) 0.0354(6) Uani 1 1 d . . .
C16 C 0.9985(4) 0.2263(2) -0.01175(11) 0.0337(6) Uani 1 1 d . . .
C17 C 1.0517(3) 0.3214(2) 0.02170(11) 0.0316(6) Uani 1 1 d . . .
C18 C 0.9561(3) 0.3661(2) 0.07339(11) 0.0303(6) Uani 1 1 d . . .
C19 C 0.7789(4) 0.0897(3) -0.02853(12) 0.0410(7) Uani 1 1 d . . .
H19 H 0.6691 0.0611 -0.0179 0.049 Uiso 1 1 calc R . .
C20 C 0.8810(4) 0.0412(3) -0.07576(13) 0.0447(7) Uani 1 1 d . . .
H20 H 0.8432 -0.0222 -0.0975 0.054 Uiso 1 1 calc R . .
C21 C 1.0422(4) 0.0846(3) -0.09236(13) 0.0440(7) Uani 1 1 d . . .
H21 H 1.1127 0.0501 -0.1255 0.053 Uiso 1 1 calc R . .
C22 C 1.0993(4) 0.1748(3) -0.06203(12) 0.0392(6) Uani 1 1 d . . .
H22 H 1.2083 0.2038 -0.0747 0.047 Uiso 1 1 calc R . .
C23 C 0.5625(4) 0.1978(3) 0.06377(12) 0.0396(7) Uani 1 1 d . . .
C24 C 1.2100(4) 0.3723(3) -0.00551(12) 0.0350(6) Uani 1 1 d . . .
C25 C 0.5508(3) 0.9218(2) 0.24633(11) 0.0290(5) Uani 1 1 d . . .
C26 C 0.4715(3) 1.0249(3) 0.27482(12) 0.0326(6) Uani 1 1 d . . .
H26 H 0.3983 1.0786 0.2546 0.039 Uiso 1 1 calc R . .
C27 C 0.4970(3) 1.0501(2) 0.33106(12) 0.0302(6) Uani 1 1 d . . .
H27 H 0.4420 1.1210 0.3498 0.036 Uiso 1 1 calc R . .
C28 C 0.6046(3) 0.9716(2) 0.36173(11) 0.0260(5) Uani 1 1 d . . .
C29 C 0.6663(3) 0.8631(2) 0.33287(11) 0.0264(5) Uani 1 1 d . . .
C30 C 0.7461(3) 0.7610(2) 0.36562(11) 0.0262(5) Uani 1 1 d . . .
C31 C 0.7606(3) 0.7704(2) 0.42651(11) 0.0263(5) Uani 1 1 d . . .
C32 C 0.7992(3) 0.6567(2) 0.45783(12) 0.0321(6) Uani 1 1 d . . .
H32 H 0.7957 0.6538 0.5004 0.038 Uiso 1 1 calc R . .
C33 C 0.8418(4) 0.5502(2) 0.42726(12) 0.0345(6) Uani 1 1 d . . .
H33 H 0.8702 0.4743 0.4485 0.041 Uiso 1 1 calc R . .
C34 C 0.8436(3) 0.5530(2) 0.36476(12) 0.0327(6) Uani 1 1 d . . .
C35 C 0.5361(4) 0.9006(3) 0.18216(12) 0.0384(6) Uani 1 1 d . . .
H35A H 0.6254 0.9428 0.1553 0.058 Uiso 1 1 calc R . .
H35B H 0.4280 0.9348 0.1731 0.058 Uiso 1 1 calc R . .
H35C H 0.5453 0.8104 0.1762 0.058 Uiso 1 1 calc R . .
C36 C 0.8956(4) 0.4424(3) 0.32851(13) 0.0422(7) Uani 1 1 d . . .
H36A H 0.7971 0.4062 0.3174 0.063 Uiso 1 1 calc R . .
H36B H 0.9536 0.3794 0.3524 0.063 Uiso 1 1 calc R . .
H36C H 0.9703 0.4688 0.2919 0.063 Uiso 1 1 calc R . .
C37 C 0.6539(3) 0.9950(2) 0.42016(11) 0.0265(5) Uani 1 1 d . . .
C38 C 0.6341(3) 1.1120(2) 0.44534(11) 0.0291(5) Uani 1 1 d . . .
C39 C 0.6877(3) 1.1357(2) 0.50086(12) 0.0305(6) Uani 1 1 d . . .
C40 C 0.7703(3) 1.0376(2) 0.53141(11) 0.0298(5) Uani 1 1 d . . .
C41 C 0.7920(3) 0.9185(2) 0.50593(11) 0.0281(5) Uani 1 1 d . . .
C42 C 0.7336(3) 0.8931(2) 0.45245(11) 0.0269(5) Uani 1 1 d . . .
C43 C 0.6671(3) 1.2559(3) 0.52553(13) 0.0366(6) Uani 1 1 d . . .
H43 H 0.6106 1.3227 0.5058 0.044 Uiso 1 1 calc R . .
C44 C 0.7280(4) 1.2755(3) 0.57720(13) 0.0426(7) Uani 1 1 d . . .
H44 H 0.7142 1.3563 0.5930 0.051 Uiso 1 1 calc R . .
C45 C 0.8110(3) 1.1781(3) 0.60767(12) 0.0379(6) Uani 1 1 d . . .
H45 H 0.8523 1.1934 0.6438 0.045 Uiso 1 1 calc R . .
C46 C 0.8323(3) 1.0614(3) 0.58527(12) 0.0351(6) Uani 1 1 d . . .
H46 H 0.8888 0.9959 0.6058 0.042 Uiso 1 1 calc R . .
C47 C 0.5625(4) 1.2223(3) 0.41646(12) 0.0363(6) Uani 1 1 d . . .
C48 C 0.8906(3) 0.8272(3) 0.53684(11) 0.0307(6) Uani 1 1 d . . .
P1 P 0.99806(8) 0.13131(6) 0.25199(3) 0.03179(18) Uani 1 1 d . . .
F1 F 1.12202(19) 0.18510(15) 0.29225(7) 0.0390(4) Uani 1 1 d . . .
F2 F 0.8752(2) 0.07530(18) 0.21226(9) 0.0541(5) Uani 1 1 d . . .
F3 F 0.9876(2) 0.26385(17) 0.21671(8) 0.0507(4) Uani 1 1 d . . .
F4 F 1.1540(2) 0.08899(18) 0.20409(7) 0.0476(4) Uani 1 1 d . . .
F5 F 1.0096(3) -0.00246(16) 0.28838(8) 0.0544(5) Uani 1 1 d . . .
F6 F 0.8430(2) 0.17110(17) 0.30032(8) 0.0484(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.025(2) . ?
Cu1 N5 2.025(2) . ?
Cu1 N1 2.044(2) . ?
Cu1 N6 2.057(2) . ?
N1 C1 1.341(4) . ?
N1 C5 1.352(3) . ?
C1 C2 1.387(4) . ?
C1 C11 1.499(4) . ?
N2 C10 1.343(4) . ?
N2 C6 1.355(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
N3 C23 1.148(4) . ?
N4 C24 1.146(4) . ?
C4 C5 1.402(4) . ?
C4 C13 1.468(4) . ?
N5 C25 1.334(3) . ?
N5 C29 1.358(3) . ?
C5 C6 1.453(4) . ?
N6 C34 1.335(3) . ?
N6 C30 1.344(3) . ?
C6 C7 1.402(4) . ?
C7 C8 1.407(4) . ?
C7 C18 1.474(4) . ?
N7 C47 1.143(4) . ?
N8 C48 1.143(3) . ?
C8 C9 1.369(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.496(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(4) . ?
C13 C18 1.447(4) . ?
C14 C15 1.423(4) . ?
C14 C23 1.445(4) . ?
C15 C19 1.419(4) . ?
C15 C16 1.422(4) . ?
C16 C22 1.417(4) . ?
C16 C17 1.424(4) . ?
C17 C18 1.394(4) . ?
C17 C24 1.454(4) . ?
C19 C20 1.359(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C25 C26 1.392(4) . ?
C25 C35 1.497(4) . ?
C26 C27 1.357(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(4) . ?
C28 C37 1.469(3) . ?
C29 C30 1.456(3) . ?
C30 C31 1.401(3) . ?
C31 C32 1.409(4) . ?
C31 C42 1.463(4) . ?
C32 C33 1.371(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(4) . ?
C33 H33 0.9500 . ?
C34 C36 1.487(4) . ?
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 C38 1.398(4) . ?
C37 C42 1.448(3) . ?
C38 C39 1.424(4) . ?
C38 C47 1.447(4) . ?
C39 C40 1.412(4) . ?
C39 C43 1.425(4) . ?
C40 C41 1.421(4) . ?
C40 C46 1.422(4) . ?
C41 C42 1.405(4) . ?
C41 C48 1.441(4) . ?
C43 C44 1.362(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P1 F3 1.5812(18) . ?
P1 F6 1.5947(17) . ?
P1 F2 1.5987(18) . ?
P1 F4 1.6011(17) . ?
P1 F1 1.6032(16) . ?
P1 F5 1.6045(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N5 135.92(9) . . ?
N2 Cu1 N1 80.47(9) . . ?
N5 Cu1 N1 129.18(9) . . ?
N2 Cu1 N6 117.12(8) . . ?
N5 Cu1 N6 80.63(8) . . ?
N1 Cu1 N6 117.58(8) . . ?
C1 N1 C5 119.5(2) . . ?
C1 N1 Cu1 126.56(18) . . ?
C5 N1 Cu1 113.42(18) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 C11 117.5(3) . . ?
C2 C1 C11 121.8(3) . . ?
C10 N2 C6 119.3(2) . . ?
C10 N2 Cu1 125.68(18) . . ?
C6 N2 Cu1 114.60(18) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 115.6(2) . . ?
C5 C4 C13 119.4(2) . . ?
C3 C4 C13 125.0(2) . . ?
C25 N5 C29 119.2(2) . . ?
C25 N5 Cu1 126.81(17) . . ?
C29 N5 Cu1 113.87(16) . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 C6 116.3(2) . . ?
C4 C5 C6 119.9(2) . . ?
C34 N6 C30 120.1(2) . . ?
C34 N6 Cu1 126.53(17) . . ?
C30 N6 Cu1 113.07(16) . . ?
N2 C6 C7 123.5(2) . . ?
N2 C6 C5 115.1(2) . . ?
C7 C6 C5 121.0(2) . . ?
C6 C7 C8 115.6(2) . . ?
C6 C7 C18 119.4(2) . . ?
C8 C7 C18 124.9(2) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 120.6(2) . . ?
N2 C10 C12 116.6(2) . . ?
C9 C10 C12 122.8(3) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.5(2) . . ?
C14 C13 C4 121.8(3) . . ?
C18 C13 C4 119.6(2) . . ?
C13 C14 C15 123.0(3) . . ?
C13 C14 C23 123.1(3) . . ?
C15 C14 C23 113.8(2) . . ?
C19 C15 C16 119.2(3) . . ?
C19 C15 C14 122.6(3) . . ?
C16 C15 C14 118.1(2) . . ?
C22 C16 C15 118.1(3) . . ?
C22 C16 C17 123.3(3) . . ?
C15 C16 C17 118.6(2) . . ?
C18 C17 C16 123.0(3) . . ?
C18 C17 C24 123.5(2) . . ?
C16 C17 C24 113.4(2) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 C7 123.2(3) . . ?
C13 C18 C7 118.4(2) . . ?
C20 C19 C15 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C19 H19 119.7 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C16 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C16 C22 H22 119.6 . . ?
N3 C23 C14 174.4(3) . . ?
N4 C24 C17 173.2(3) . . ?
N5 C25 C26 120.0(2) . . ?
N5 C25 C35 118.7(2) . . ?
C26 C25 C35 121.2(2) . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 115.3(2) . . ?
C29 C28 C37 119.4(2) . . ?
C27 C28 C37 125.3(2) . . ?
N5 C29 C28 123.6(2) . . ?
N5 C29 C30 115.7(2) . . ?
C28 C29 C30 120.4(2) . . ?
N6 C30 C31 123.4(2) . . ?
N6 C30 C29 116.3(2) . . ?
C31 C30 C29 120.1(2) . . ?
C30 C31 C32 115.3(2) . . ?
C30 C31 C42 119.1(2) . . ?
C32 C31 C42 125.6(2) . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
N6 C34 C33 119.8(2) . . ?
N6 C34 C36 117.3(2) . . ?
C33 C34 C36 122.9(2) . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.9(2) . . ?
C38 C37 C28 123.5(2) . . ?
C42 C37 C28 118.5(2) . . ?
C37 C38 C39 123.5(2) . . ?
C37 C38 C47 123.3(2) . . ?
C39 C38 C47 113.2(2) . . ?
C40 C39 C38 118.7(2) . . ?
C40 C39 C43 118.7(2) . . ?
C38 C39 C43 122.5(2) . . ?
C39 C40 C41 118.2(2) . . ?
C39 C40 C46 119.5(2) . . ?
C41 C40 C46 122.3(2) . . ?
C42 C41 C40 123.4(2) . . ?
C42 C41 C48 121.9(2) . . ?
C40 C41 C48 114.6(2) . . ?
C41 C42 C37 118.2(2) . . ?
C41 C42 C31 122.3(2) . . ?
C37 C42 C31 119.3(2) . . ?
C44 C43 C39 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C39 C43 H43 119.8 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C40 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C40 C46 H46 119.8 . . ?
N7 C47 C38 172.4(3) . . ?
N8 C48 C41 175.5(3) . . ?
F3 P1 F6 90.59(10) . . ?
F3 P1 F2 91.05(10) . . ?
F6 P1 F2 90.17(10) . . ?
F3 P1 F4 90.42(10) . . ?
F6 P1 F4 178.99(11) . . ?
F2 P1 F4 89.81(9) . . ?
F3 P1 F1 89.90(10) . . ?
F6 P1 F1 90.04(9) . . ?
F2 P1 F1 179.03(11) . . ?
F4 P1 F1 89.97(9) . . ?
F3 P1 F5 179.34(11) . . ?
F6 P1 F5 89.24(10) . . ?
F2 P1 F5 89.59(11) . . ?
F4 P1 F5 89.75(10) . . ?
F1 P1 F5 89.46(10) . . ?

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
N2 Cu1 N1 C1 169.2(2) . . . . ?
N5 Cu1 N1 C1 -47.4(2) . . . . ?
N6 Cu1 N1 C1 53.4(2) . . . . ?
N2 Cu1 N1 C5 -2.44(16) . . . . ?
N5 Cu1 N1 C5 140.97(15) . . . . ?
N6 Cu1 N1 C5 -118.14(16) . . . . ?
C5 N1 C1 C2 3.2(4) . . . . ?
Cu1 N1 C1 C2 -167.96(19) . . . . ?
C5 N1 C1 C11 179.4(2) . . . . ?
Cu1 N1 C1 C11 8.2(3) . . . . ?
N5 Cu1 N2 C10 51.6(2) . . . . ?
N1 Cu1 N2 C10 -170.1(2) . . . . ?
N6 Cu1 N2 C10 -53.9(2) . . . . ?
N5 Cu1 N2 C6 -136.02(16) . . . . ?
N1 Cu1 N2 C6 2.36(16) . . . . ?
N6 Cu1 N2 C6 118.56(16) . . . . ?
N1 C1 C2 C3 -4.0(4) . . . . ?
C11 C1 C2 C3 180.0(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 5.0(4) . . . . ?
C2 C3 C4 C13 -175.9(3) . . . . ?
N2 Cu1 N5 C25 70.4(2) . . . . ?
N1 Cu1 N5 C25 -51.9(2) . . . . ?
N6 Cu1 N5 C25 -170.0(2) . . . . ?
N2 Cu1 N5 C29 -114.10(18) . . . . ?
N1 Cu1 N5 C29 123.58(17) . . . . ?
N6 Cu1 N5 C29 5.49(17) . . . . ?
C1 N1 C5 C4 2.0(3) . . . . ?
Cu1 N1 C5 C4 174.24(18) . . . . ?
C1 N1 C5 C6 -170.1(2) . . . . ?
Cu1 N1 C5 C6 2.2(3) . . . . ?
C3 C4 C5 N1 -6.0(4) . . . . ?
C13 C4 C5 N1 174.9(2) . . . . ?
C3 C4 C5 C6 165.8(2) . . . . ?
C13 C4 C5 C6 -13.3(3) . . . . ?
N2 Cu1 N6 C34 -53.6(3) . . . . ?
N5 Cu1 N6 C34 169.2(2) . . . . ?
N1 Cu1 N6 C34 39.7(3) . . . . ?
N2 Cu1 N6 C30 132.30(17) . . . . ?
N5 Cu1 N6 C30 -4.89(18) . . . . ?
N1 Cu1 N6 C30 -134.40(18) . . . . ?
C10 N2 C6 C7 -2.1(3) . . . . ?
Cu1 N2 C6 C7 -175.00(18) . . . . ?
C10 N2 C6 C5 171.0(2) . . . . ?
Cu1 N2 C6 C5 -1.9(3) . . . . ?
N1 C5 C6 N2 -0.2(3) . . . . ?
C4 C5 C6 N2 -172.6(2) . . . . ?
N1 C5 C6 C7 173.1(2) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
N2 C6 C7 C8 5.2(4) . . . . ?
C5 C6 C7 C8 -167.6(2) . . . . ?
N2 C6 C7 C18 -176.0(2) . . . . ?
C5 C6 C7 C18 11.2(3) . . . . ?
C6 C7 C8 C9 -4.2(4) . . . . ?
C18 C7 C8 C9 177.1(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C6 N2 C10 C9 -2.1(4) . . . . ?
Cu1 N2 C10 C9 169.95(19) . . . . ?
C6 N2 C10 C12 -179.7(2) . . . . ?
Cu1 N2 C10 C12 -7.6(3) . . . . ?
C8 C9 C10 N2 3.0(4) . . . . ?
C8 C9 C10 C12 -179.7(3) . . . . ?
C5 C4 C13 C14 -162.5(2) . . . . ?
C3 C4 C13 C14 18.5(4) . . . . ?
C5 C4 C13 C18 13.9(3) . . . . ?
C3 C4 C13 C18 -165.1(2) . . . . ?
C18 C13 C14 C15 6.8(4) . . . . ?
C4 C13 C14 C15 -176.7(2) . . . . ?
C18 C13 C14 C23 -169.5(2) . . . . ?
C4 C13 C14 C23 6.9(4) . . . . ?
C13 C14 C15 C19 174.8(2) . . . . ?
C23 C14 C15 C19 -8.5(4) . . . . ?
C13 C14 C15 C16 -4.9(4) . . . . ?
C23 C14 C15 C16 171.8(2) . . . . ?
C19 C15 C16 C22 0.4(4) . . . . ?
C14 C15 C16 C22 -179.9(2) . . . . ?
C19 C15 C16 C17 178.9(2) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C22 C16 C17 C18 -175.8(2) . . . . ?
C15 C16 C17 C18 5.7(4) . . . . ?
C22 C16 C17 C24 7.9(4) . . . . ?
C15 C16 C17 C24 -170.6(2) . . . . ?
C16 C17 C18 C13 -3.8(4) . . . . ?
C24 C17 C18 C13 172.2(2) . . . . ?
C16 C17 C18 C7 179.5(2) . . . . ?
C24 C17 C18 C7 -4.6(4) . . . . ?
C14 C13 C18 C17 -2.5(3) . . . . ?
C4 C13 C18 C17 -179.0(2) . . . . ?
C14 C13 C18 C7 174.5(2) . . . . ?
C4 C13 C18 C7 -2.1(3) . . . . ?
C6 C7 C18 C17 166.4(2) . . . . ?
C8 C7 C18 C17 -14.9(4) . . . . ?
C6 C7 C18 C13 -10.3(3) . . . . ?
C8 C7 C18 C13 168.4(2) . . . . ?
C16 C15 C19 C20 0.9(4) . . . . ?
C14 C15 C19 C20 -178.8(3) . . . . ?
C15 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C16 1.2(4) . . . . ?
C15 C16 C22 C21 -1.4(4) . . . . ?
C17 C16 C22 C21 -179.9(3) . . . . ?
C13 C14 C23 N3 167(3) . . . . ?
C15 C14 C23 N3 -10(3) . . . . ?
C18 C17 C24 N4 -159(2) . . . . ?
C16 C17 C24 N4 17(2) . . . . ?
C29 N5 C25 C26 -3.5(4) . . . . ?
Cu1 N5 C25 C26 171.76(19) . . . . ?
C29 N5 C25 C35 175.8(2) . . . . ?
Cu1 N5 C25 C35 -8.9(3) . . . . ?
N5 C25 C26 C27 5.3(4) . . . . ?
C35 C25 C26 C27 -174.0(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 -6.1(4) . . . . ?
C26 C27 C28 C37 174.2(2) . . . . ?
C25 N5 C29 C28 -3.4(4) . . . . ?
Cu1 N5 C29 C28 -179.23(19) . . . . ?
C25 N5 C29 C30 170.6(2) . . . . ?
Cu1 N5 C29 C30 -5.2(3) . . . . ?
C27 C28 C29 N5 8.1(4) . . . . ?
C37 C28 C29 N5 -172.2(2) . . . . ?
C27 C28 C29 C30 -165.6(2) . . . . ?
C37 C28 C29 C30 14.0(4) . . . . ?
C34 N6 C30 C31 3.7(4) . . . . ?
Cu1 N6 C30 C31 178.21(19) . . . . ?
C34 N6 C30 C29 -171.0(2) . . . . ?
Cu1 N6 C30 C29 3.6(3) . . . . ?
N5 C29 C30 N6 1.1(3) . . . . ?
C28 C29 C30 N6 175.3(2) . . . . ?
N5 C29 C30 C31 -173.8(2) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
N6 C30 C31 C32 -10.1(4) . . . . ?
C29 C30 C31 C32 164.3(2) . . . . ?
N6 C30 C31 C42 170.5(2) . . . . ?
C29 C30 C31 C42 -15.0(4) . . . . ?
C30 C31 C32 C33 8.7(4) . . . . ?
C42 C31 C32 C33 -172.0(3) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C30 N6 C34 C33 4.4(4) . . . . ?
Cu1 N6 C34 C33 -169.3(2) . . . . ?
C30 N6 C34 C36 -178.2(3) . . . . ?
Cu1 N6 C34 C36 8.1(4) . . . . ?
C32 C33 C34 N6 -5.5(4) . . . . ?
C32 C33 C34 C36 177.3(3) . . . . ?
C29 C28 C37 C38 163.7(2) . . . . ?
C27 C28 C37 C38 -16.7(4) . . . . ?
C29 C28 C37 C42 -13.7(4) . . . . ?
C27 C28 C37 C42 166.0(2) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
C28 C37 C38 C39 -177.5(2) . . . . ?
C42 C37 C38 C47 177.5(2) . . . . ?
C28 C37 C38 C47 0.2(4) . . . . ?
C37 C38 C39 C40 2.2(4) . . . . ?
C47 C38 C39 C40 -175.7(2) . . . . ?
C37 C38 C39 C43 179.6(2) . . . . ?
C47 C38 C39 C43 1.8(4) . . . . ?
C38 C39 C40 C41 -1.7(4) . . . . ?
C43 C39 C40 C41 -179.2(2) . . . . ?
C38 C39 C40 C46 176.8(2) . . . . ?
C43 C39 C40 C46 -0.8(4) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C46 C40 C41 C42 -179.3(2) . . . . ?
C39 C40 C41 C48 174.5(2) . . . . ?
C46 C40 C41 C48 -3.8(4) . . . . ?
C40 C41 C42 C37 3.0(4) . . . . ?
C48 C41 C42 C37 -172.2(2) . . . . ?
C40 C41 C42 C31 178.7(2) . . . . ?
C48 C41 C42 C31 3.6(4) . . . . ?
C38 C37 C42 C41 -2.4(4) . . . . ?
C28 C37 C42 C41 175.1(2) . . . . ?
C38 C37 C42 C31 -178.3(2) . . . . ?
C28 C37 C42 C31 -0.7(3) . . . . ?
C30 C31 C42 C41 -160.7(2) . . . . ?
C32 C31 C42 C41 20.1(4) . . . . ?
C30 C31 C42 C37 15.0(4) . . . . ?
C32 C31 C42 C37 -164.2(2) . . . . ?
C40 C39 C43 C44 0.8(4) . . . . ?
C38 C39 C43 C44 -176.7(3) . . . . ?
C39 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C40 -0.3(4) . . . . ?
C39 C40 C46 C45 0.5(4) . . . . ?
C41 C40 C46 C45 178.9(3) . . . . ?
C37 C38 C47 N7 169(2) . . . . ?
C39 C38 C47 N7 -13(3) . . . . ?
C42 C41 C48 N8 154(3) . . . . ?
C40 C41 C48 N8 -21(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        65.59
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.062
