# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_copper-2
_database_code_depnum_ccdc_archive 'CCDC 1563852'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_audit_creation_date             2016-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 Cu N5, 2(F6 P)'
_chemical_formula_sum            'C25 H25 Cu F12 N5 P2'
_chemical_formula_weight         748.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1432(14)
_cell_length_b                   9.4446(9)
_cell_length_c                   20.1049(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.838(5)
_cell_angle_gamma                90
_cell_volume                     2841.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0605 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.8721.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.707
_diffrn_reflns_theta_min         1.361
_diffrn_ambient_temperature      100.1
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4227
_reflns_number_total             5412
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+11.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C7(H7a,H7b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74066(4) 0.12073(6) 0.06196(3) 0.02836(19) Uani 1 1 d . . . . .
P1 P 0.88800(9) -0.10890(14) 0.36428(7) 0.0315(3) Uani 1 1 d . . . . .
P2 P 0.50676(8) -0.32628(15) -0.12379(6) 0.0303(3) Uani 1 1 d . . . . .
F1 F 0.9633(3) -0.0731(4) 0.32006(17) 0.0620(10) Uani 1 1 d . . . . .
F2 F 0.8472(2) 0.0474(3) 0.35112(16) 0.0432(8) Uani 1 1 d . . . . .
F3 F 0.8255(3) -0.1626(4) 0.2994(2) 0.0828(16) Uani 1 1 d . . . . .
F4 F 0.8156(2) -0.1423(4) 0.4113(2) 0.0641(11) Uani 1 1 d . . . . .
F5 F 0.95273(19) -0.0500(3) 0.42768(14) 0.0386(7) Uani 1 1 d . . . . .
F6 F 0.9282(2) -0.2644(3) 0.37831(16) 0.0458(8) Uani 1 1 d . . . . .
F7 F 0.5201(2) -0.4411(4) -0.06622(17) 0.0594(10) Uani 1 1 d . . . . .
F8 F 0.4035(2) -0.3508(6) -0.1333(3) 0.103(2) Uani 1 1 d . . . . .
F9 F 0.4959(4) -0.2027(5) -0.0727(2) 0.0938(17) Uani 1 1 d . . . . .
F10 F 0.5161(4) -0.4431(4) -0.1770(2) 0.0910(16) Uani 1 1 d . . . . .
F11 F 0.6095(2) -0.2966(5) -0.1137(3) 0.0894(16) Uani 1 1 d . . . . .
F12 F 0.4921(2) -0.2107(3) -0.18223(16) 0.0460(8) Uani 1 1 d . . . . .
N1 N 0.7873(3) 0.1646(4) 0.15964(19) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.6690(3) -0.0284(4) 0.0993(2) 0.0294(9) Uani 1 1 d . . . . .
N3 N 0.8604(3) -0.0135(4) 0.0709(2) 0.0314(10) Uani 1 1 d . . . . .
N4 N 0.7750(3) 0.3214(4) 0.0440(2) 0.0311(10) Uani 1 1 d . . . . .
N5 N 0.6911(3) 0.1271(5) -0.0362(2) 0.0390(11) Uani 1 1 d . . . . .
C1 C 0.7235(3) 0.1001(5) 0.1997(2) 0.0295(11) Uani 1 1 d . . . . .
H1A H 0.6780 0.1715 0.2069 0.035 Uiso 1 1 calc R . . . .
H1B H 0.7560 0.0726 0.2444 0.035 Uiso 1 1 calc R . . . .
C2 C 0.6775(3) -0.0273(5) 0.1665(2) 0.0276(11) Uani 1 1 d . . . . .
C3 C 0.6216(4) -0.1358(6) 0.0669(3) 0.0412(13) Uani 1 1 d . . . . .
H3 H 0.6146 -0.1384 0.0192 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5833(4) -0.2405(7) 0.0994(3) 0.0444(14) Uani 1 1 d . . . . .
H4 H 0.5499 -0.3132 0.0743 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5933(3) -0.2407(6) 0.1681(3) 0.0378(13) Uani 1 1 d . . . . .
H5 H 0.5679 -0.3137 0.1916 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6418(3) -0.1308(6) 0.2026(3) 0.0341(12) Uani 1 1 d . . . . .
H6 H 0.6501 -0.1274 0.2504 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8807(3) 0.1068(6) 0.1782(3) 0.0314(11) Uani 1 1 d . . . . .
H7A H 0.9239 0.1847 0.1758 0.038 Uiso 1 1 calc R . . . .
H7B H 0.8884 0.0732 0.2253 0.038 Uiso 1 1 calc R . . . .
C8 C 0.9028(3) -0.0116(5) 0.1345(2) 0.0280(11) Uani 1 1 d . . . . .
C9 C 0.8829(4) -0.1140(6) 0.0301(3) 0.0435(14) Uani 1 1 d . . . . .
H9 H 0.8533 -0.1162 -0.0152 0.052 Uiso 1 1 calc R . . . .
C10 C 0.9467(5) -0.2139(7) 0.0504(3) 0.0542(17) Uani 1 1 d . . . . .
H10 H 0.9614 -0.2833 0.0197 0.065 Uiso 1 1 calc R . . . .
C11 C 0.9890(4) -0.2123(7) 0.1157(3) 0.0520(16) Uani 1 1 d . . . . .
H11 H 1.0326 -0.2821 0.1310 0.062 Uiso 1 1 calc R . . . .
C12 C 0.9684(4) -0.1098(6) 0.1587(3) 0.0396(13) Uani 1 1 d . . . . .
H12 H 0.9980 -0.1056 0.2039 0.048 Uiso 1 1 calc R . . . .
C13 C 0.7911(3) 0.3175(5) 0.1660(3) 0.0302(11) Uani 1 1 d . . . . .
C14 C 0.8048(4) 0.3844(6) 0.2294(3) 0.0397(13) Uani 1 1 d . . . . .
H14 H 0.8101 0.3297 0.2695 0.048 Uiso 1 1 calc R . . . .
C15 C 0.8105(4) 0.5295(6) 0.2326(4) 0.0489(16) Uani 1 1 d . . . . .
H15 H 0.8188 0.5755 0.2752 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8044(4) 0.6081(7) 0.1749(4) 0.0578(19) Uani 1 1 d . . . . .
H16 H 0.8083 0.7084 0.1779 0.069 Uiso 1 1 calc R . . . .
C17 C 0.7927(4) 0.5449(6) 0.1131(4) 0.0508(16) Uani 1 1 d . . . . .
H17 H 0.7902 0.6003 0.0734 0.061 Uiso 1 1 calc R . . . .
C18 C 0.7845(3) 0.3982(5) 0.1089(3) 0.0345(12) Uani 1 1 d . . . . .
C19 C 0.7016(4) 0.3745(6) -0.0058(3) 0.0425(14) Uani 1 1 d . . . . .
H19A H 0.7198 0.4622 -0.0269 0.051 Uiso 1 1 calc R . . . .
H19B H 0.6488 0.3957 0.0161 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6796(3) 0.2611(7) -0.0577(3) 0.0398(14) Uani 1 1 d . . . . .
C21 C 0.6746(4) 0.0196(8) -0.0795(3) 0.0537(18) Uani 1 1 d . . . . .
H21 H 0.6854 -0.0745 -0.0637 0.064 Uiso 1 1 calc R . . . .
C22 C 0.6425(5) 0.0418(9) -0.1459(3) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.6308 -0.0359 -0.1760 0.077 Uiso 1 1 calc R . . . .
C23 C 0.6274(4) 0.1768(10) -0.1684(3) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.6028 0.1936 -0.2140 0.077 Uiso 1 1 calc R . . . .
C24 C 0.6480(4) 0.2902(8) -0.1248(3) 0.0543(18) Uani 1 1 d . . . . .
H24 H 0.6407 0.3850 -0.1404 0.065 Uiso 1 1 calc R . . . .
C25 C 0.8603(3) 0.3234(6) 0.0168(3) 0.0359(12) Uani 1 1 d . . . . .
H25A H 0.8544 0.2665 -0.0243 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.9078 0.2840 0.0503 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.8752 0.4212 0.0066 0.054 Uiso 1 1 calc GR . . . .


_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 2.025(4) . ?
Cu1 N2 1.993(4) . ?
Cu1 N3 2.197(4) . ?
Cu1 N4 2.013(4) . ?
Cu1 N5 2.001(4) . ?
P1 F1 1.586(4) . ?
P1 F2 1.606(3) . ?
P1 F3 1.573(3) . ?
P1 F4 1.585(4) . ?
P1 F5 1.585(3) . ?
P1 F6 1.598(3) . ?
P2 F7 1.576(4) . ?
P2 F8 1.562(4) . ?
P2 F9 1.580(4) . ?
P2 F10 1.559(4) . ?
P2 F11 1.563(4) . ?
P2 F12 1.594(3) . ?
N1 C1 1.480(6) . ?
N1 C7 1.509(6) . ?
N1 C13 1.450(6) . ?
N2 C2 1.338(6) . ?
N2 C3 1.350(7) . ?
N3 C8 1.340(6) . ?
N3 C9 1.333(7) . ?
N4 C18 1.482(7) . ?
N4 C19 1.465(6) . ?
N4 C25 1.477(6) . ?
N5 C20 1.340(7) . ?
N5 C21 1.336(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(7) . ?
C2 C6 1.377(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.490(7) . ?
C8 C12 1.390(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(8) . ?
C13 C18 1.368(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.497(9) . ?
C20 C24 1.387(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(11) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 N3 82.99(16) . . ?
N2 Cu1 N1 84.76(16) . . ?
N2 Cu1 N3 92.92(16) . . ?
N2 Cu1 N4 154.65(18) . . ?
N2 Cu1 N5 104.40(17) . . ?
N4 Cu1 N1 85.43(17) . . ?
N4 Cu1 N3 108.99(16) . . ?
N5 Cu1 N1 166.43(19) . . ?
N5 Cu1 N3 106.14(19) . . ?
N5 Cu1 N4 82.12(18) . . ?
F1 P1 F2 90.2(2) . . ?
F1 P1 F6 90.4(2) . . ?
F3 P1 F1 89.8(3) . . ?
F3 P1 F2 89.56(18) . . ?
F3 P1 F4 92.7(3) . . ?
F3 P1 F5 177.5(3) . . ?
F3 P1 F6 90.85(19) . . ?
F4 P1 F1 177.5(2) . . ?
F4 P1 F2 89.9(2) . . ?
F4 P1 F6 89.5(2) . . ?
F5 P1 F1 88.1(2) . . ?
F5 P1 F2 89.10(16) . . ?
F5 P1 F4 89.4(2) . . ?
F5 P1 F6 90.51(17) . . ?
F6 P1 F2 179.3(2) . . ?
F7 P2 F9 92.6(2) . . ?
F7 P2 F12 179.3(2) . . ?
F8 P2 F7 90.0(2) . . ?
F8 P2 F9 89.3(3) . . ?
F8 P2 F11 178.2(3) . . ?
F8 P2 F12 89.3(2) . . ?
F9 P2 F12 87.5(2) . . ?
F10 P2 F7 90.1(2) . . ?
F10 P2 F8 90.3(3) . . ?
F10 P2 F9 177.2(3) . . ?
F10 P2 F11 91.3(3) . . ?
F10 P2 F12 89.7(2) . . ?
F11 P2 F7 90.9(2) . . ?
F11 P2 F9 89.1(3) . . ?
F11 P2 F12 89.7(2) . . ?
C1 N1 Cu1 106.5(3) . . ?
C1 N1 C7 112.5(4) . . ?
C7 N1 Cu1 109.8(3) . . ?
C13 N1 Cu1 107.0(3) . . ?
C13 N1 C1 112.4(4) . . ?
C13 N1 C7 108.4(4) . . ?
C2 N2 Cu1 113.7(3) . . ?
C2 N2 C3 116.9(4) . . ?
C3 N2 Cu1 129.0(4) . . ?
C8 N3 Cu1 109.8(3) . . ?
C9 N3 Cu1 130.2(4) . . ?
C9 N3 C8 117.9(5) . . ?
C18 N4 Cu1 107.2(3) . . ?
C19 N4 Cu1 104.8(3) . . ?
C19 N4 C18 113.3(4) . . ?
C19 N4 C25 111.0(4) . . ?
C25 N4 Cu1 110.1(3) . . ?
C25 N4 C18 110.3(4) . . ?
C20 N5 Cu1 110.9(4) . . ?
C21 N5 Cu1 128.7(4) . . ?
C21 N5 C20 120.3(5) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.7(4) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 115.0(4) . . ?
N2 C2 C6 122.8(4) . . ?
C6 C2 C1 122.0(5) . . ?
N2 C3 H3 118.3 . . ?
N2 C3 C4 123.3(5) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.1(5) . . ?
C6 C5 H5 121.0 . . ?
C2 C6 C5 119.1(5) . . ?
C2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 N1 114.4(4) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N3 C8 C7 117.0(4) . . ?
N3 C8 C12 122.4(5) . . ?
C12 C8 C7 120.5(4) . . ?
N3 C9 H9 118.6 . . ?
N3 C9 C10 122.9(5) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(6) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11 120.2 . . ?
C8 C12 H12 120.9 . . ?
C11 C12 C8 118.2(5) . . ?
C11 C12 H12 120.9 . . ?
C14 C13 N1 121.6(5) . . ?
C18 C13 N1 118.9(5) . . ?
C18 C13 C14 119.4(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 N4 116.9(4) . . ?
C13 C18 C17 120.6(6) . . ?
C17 C18 N4 122.4(5) . . ?
N4 C19 H19A 110.3 . . ?
N4 C19 H19B 110.3 . . ?
N4 C19 C20 107.2(5) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
N5 C20 C19 116.5(5) . . ?
N5 C20 C24 120.6(6) . . ?
C24 C20 C19 122.9(6) . . ?
N5 C21 H21 119.2 . . ?
N5 C21 C22 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(7) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C20 C24 C23 118.1(7) . . ?
C20 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 28.6(4) . . . . ?
Cu1 N1 C7 C8 -23.1(5) . . . . ?
Cu1 N1 C13 C14 168.1(4) . . . . ?
Cu1 N1 C13 C18 -14.5(5) . . . . ?
Cu1 N2 C2 C1 11.4(5) . . . . ?
Cu1 N2 C2 C6 -172.6(4) . . . . ?
Cu1 N2 C3 C4 172.4(5) . . . . ?
Cu1 N3 C8 C7 -18.4(5) . . . . ?
Cu1 N3 C8 C12 165.2(4) . . . . ?
Cu1 N3 C9 C10 -161.7(5) . . . . ?
Cu1 N4 C18 C13 15.7(5) . . . . ?
Cu1 N4 C18 C17 -168.7(5) . . . . ?
Cu1 N4 C19 C20 -44.5(5) . . . . ?
Cu1 N5 C20 C19 -2.4(6) . . . . ?
Cu1 N5 C20 C24 178.3(4) . . . . ?
Cu1 N5 C21 C22 -178.3(5) . . . . ?
N1 C1 C2 N2 -27.7(6) . . . . ?
N1 C1 C2 C6 156.3(4) . . . . ?
N1 C7 C8 N3 28.7(6) . . . . ?
N1 C7 C8 C12 -154.8(5) . . . . ?
N1 C13 C14 C15 178.0(5) . . . . ?
N1 C13 C18 N4 -0.7(7) . . . . ?
N1 C13 C18 C17 -176.5(5) . . . . ?
N2 C2 C6 C5 -1.1(7) . . . . ?
N2 C3 C4 C5 -0.9(9) . . . . ?
N3 C8 C12 C11 -0.7(8) . . . . ?
N3 C9 C10 C11 0.6(10) . . . . ?
N4 C19 C20 N5 32.3(6) . . . . ?
N4 C19 C20 C24 -148.4(5) . . . . ?
N5 C20 C24 C23 1.0(8) . . . . ?
N5 C21 C22 C23 0.3(10) . . . . ?
C1 N1 C7 C8 95.3(5) . . . . ?
C1 N1 C13 C14 51.5(6) . . . . ?
C1 N1 C13 C18 -131.1(5) . . . . ?
C1 C2 C6 C5 174.6(5) . . . . ?
C2 N2 C3 C4 -0.2(8) . . . . ?
C3 N2 C2 C1 -174.8(5) . . . . ?
C3 N2 C2 C6 1.2(7) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C4 C5 C6 C2 0.0(8) . . . . ?
C7 N1 C1 C2 -91.7(5) . . . . ?
C7 N1 C13 C14 -73.5(6) . . . . ?
C7 N1 C13 C18 103.9(5) . . . . ?
C7 C8 C12 C11 -176.9(5) . . . . ?
C8 N3 C9 C10 0.2(8) . . . . ?
C9 N3 C8 C7 176.3(5) . . . . ?
C9 N3 C8 C12 -0.1(7) . . . . ?
C9 C10 C11 C12 -1.4(10) . . . . ?
C10 C11 C12 C8 1.5(9) . . . . ?
C13 N1 C1 C2 145.5(4) . . . . ?
C13 N1 C7 C8 -139.7(5) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C14 C13 C18 N4 176.8(4) . . . . ?
C14 C13 C18 C17 1.0(8) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 1.8(10) . . . . ?
C16 C17 C18 N4 -177.7(5) . . . . ?
C16 C17 C18 C13 -2.2(9) . . . . ?
C18 N4 C19 C20 -160.9(4) . . . . ?
C18 C13 C14 C15 0.6(8) . . . . ?
C19 N4 C18 C13 130.7(5) . . . . ?
C19 N4 C18 C17 -53.7(7) . . . . ?
C19 C20 C24 C23 -178.3(5) . . . . ?
C20 N5 C21 C22 -2.6(9) . . . . ?
C21 N5 C20 C19 -178.8(5) . . . . ?
C21 N5 C20 C24 1.9(8) . . . . ?
C21 C22 C23 C24 2.6(10) . . . . ?
C22 C23 C24 C20 -3.2(9) . . . . ?
C25 N4 C18 C13 -104.2(5) . . . . ?
C25 N4 C18 C17 71.5(6) . . . . ?
C25 N4 C19 C20 74.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_final1
_database_code_depnum_ccdc_archive 'CCDC 1563853'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-08-31 downloaded from the CCDC.
;
_audit_creation_date             2016-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C25 H25 Cu N5), 2(F6 P)'
_chemical_formula_sum            'C50 H50 Cu2 F12 N10 P2'
_chemical_formula_weight         1208.04
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.9304(5)
_cell_length_b                   15.6402(8)
_cell_length_c                   16.5800(8)
_cell_angle_alpha                93.317(3)
_cell_angle_beta                 91.601(3)
_cell_angle_gamma                99.641(3)
_cell_volume                     2532.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.55
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.8912.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.5840
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1234.4362
_exptl_crystal_size_max          1.15
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56125
_diffrn_reflns_theta_full        25.3449
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.23
_diffrn_ambient_temperature      100.1
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9921
_diffrn_measured_fraction_theta_max 0.9921
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6959
_reflns_number_total             9182
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.5949
_refine_diff_density_min         -0.5505
_refine_diff_density_rms         0.1184
_refine_ls_d_res_high            0.8302
_refine_ls_d_res_low             16.5401
_refine_ls_goodness_of_fit_ref   1.0368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     686
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.0368
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+2.1556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0760
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C2(H2a,H2b), C6(H6a,H6b), C11(H11a,H11b), C31(H31a,H31b),
 C43(H43a,H43b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C0AA(H0AA), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48)
2.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C37(H37a,H37b,H37c)
;
_atom_sites_solution_primary     direct
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =   0, Ralpha = 0.063
;
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_refinement_flags_posn
Cu1 Cu 0.06826(3) 0.87053(2) 0.134278(19) 0.01429(9) Uani 1.000000 .
Cu2 Cu 0.02630(3) 0.68609(2) 0.419606(19) 0.01530(9) Uani 1.000000 .
P1 P 0.65931(8) 1.07483(5) 0.28055(4) 0.01970(17) Uani 1.000000 .
P2 P 0.33479(8) 0.44227(5) 0.18420(5) 0.02069(18) Uani 1.000000 .
F1 F 0.50336(16) 1.04950(11) 0.30185(11) 0.0349(5) Uani 1.000000 .
F2 F 0.69394(19) 1.11763(11) 0.36979(10) 0.0361(5) Uani 1.000000 .
F3 F 0.63124(19) 1.16546(11) 0.25123(10) 0.0350(4) Uani 1.000000 .
F4 F 0.68656(17) 0.98274(11) 0.30963(10) 0.0316(4) Uani 1.000000 .
F5 F 0.81626(18) 1.09884(13) 0.25985(12) 0.0477(5) Uani 1.000000 .
F6 F 0.6252(2) 1.03173(11) 0.19076(10) 0.0397(5) Uani 1.000000 .
F7 F 0.44819(18) 0.51250(13) 0.14876(12) 0.0452(5) Uani 1.000000 .
F8 F 0.44827(19) 0.38863(12) 0.21224(11) 0.0392(5) Uani 1.000000 .
F9 F 0.22023(19) 0.37231(12) 0.21953(12) 0.0480(5) Uani 1.000000 .
F10 F 0.3175(2) 0.38877(12) 0.09926(10) 0.0423(5) Uani 1.000000 .
F11 F 0.3528(2) 0.49609(12) 0.26980(11) 0.0542(6) Uani 1.000000 .
F12 F 0.22170(17) 0.49659(11) 0.15636(11) 0.0361(5) Uani 1.000000 .
N5 N 0.1538(2) 0.99872(14) 0.13755(13) 0.0158(5) Uani 1.000000 .
N4 N 0.1895(2) 0.87584(14) 0.01571(13) 0.0151(5) Uani 1.000000 .
N1 N 0.0685(2) 0.72254(14) 0.08402(12) 0.0134(5) Uani 1.000000 .
N2 N 0.1933(2) 0.82447(14) 0.21716(12) 0.0133(5) Uani 1.000000 .
C5 C 0.2890(3) 0.70265(18) 0.25692(16) 0.0168(6) Uani 1.000000 .
H5 H 0.2873(3) 0.64163(18) 0.25339(16) 0.0202(7) Uiso 1.000000 R
N3 N -0.1307(2) 0.82294(14) 0.11722(13) 0.0149(5) Uani 1.000000 .
N7 N -0.1911(2) 0.73250(14) 0.39267(12) 0.0137(5) Uani 1.000000 .
N8 N -0.0923(2) 0.67485(14) 0.53755(13) 0.0147(5) Uani 1.000000 .
N9 N 0.1696(2) 0.65502(14) 0.49927(13) 0.0176(5) Uani 1.000000 .
C10 C -0.1406(3) 0.80321(17) 0.34157(16) 0.0165(6) Uani 1.000000 .
H10a H -0.1159(3) 0.77877(17) 0.28868(16) 0.0198(7) Uiso 1.000000 R
H10b H -0.2135(3) 0.83795(17) 0.33182(16) 0.0198(7) Uiso 1.000000 R
N11 N 0.0742(2) 0.81857(14) 0.41664(13) 0.0147(5) Uani 1.000000 .
N12 N -0.0631(2) 0.59752(14) 0.33411(13) 0.0136(5) Uani 1.000000 .
C1 C 0.2491(3) 1.02266(18) 0.08339(16) 0.0174(6) Uani 1.000000 .
C2 C 0.2998(3) 0.94957(18) 0.03579(17) 0.0199(6) Uani 1.000000 .
H2a H 0.3729(3) 0.92976(18) 0.06788(17) 0.0238(8) Uiso 1.000000 R
H2b H 0.3394(3) 0.97147(18) -0.01474(17) 0.0238(8) Uiso 1.000000 R
C3 C 0.0988(3) 0.8962(2) -0.04956(16) 0.0235(7) Uani 1.000000 .
H3a H 0.1488(6) 0.9016(11) -0.0997(3) 0.0352(10) Uiso 1.000000 GR
H3b H 0.0197(9) 0.8494(6) -0.0576(7) 0.0352(10) Uiso 1.000000 GR
H3c H 0.0677(14) 0.9510(6) -0.0349(5) 0.0352(10) Uiso 1.000000 GR
C4 C 0.2390(3) 0.79558(18) -0.00370(15) 0.0153(6) Uani 1.000000 .
C1AA C 0.1815(3) 0.71999(17) 0.03218(15) 0.0151(6) Uani 1.000000 .
C6 C 0.0812(3) 0.68377(17) 0.16140(15) 0.0149(6) Uani 1.000000 .
H6a H -0.0064(3) 0.67933(17) 0.18913(15) 0.0179(7) Uiso 1.000000 R
H6b H 0.1023(3) 0.62442(17) 0.15195(15) 0.0179(7) Uiso 1.000000 R
C7 C 0.1932(3) 0.73847(17) 0.21405(15) 0.0130(6) Uani 1.000000 .
C8 C 0.2895(3) 0.87629(17) 0.26335(15) 0.0148(6) Uani 1.000000 .
H8 H 0.2902(3) 0.93718(17) 0.26536(15) 0.0177(7) Uiso 1.000000 R
C9 C 0.3881(3) 0.84549(18) 0.30825(16) 0.0174(6) Uani 1.000000 .
H9 H 0.4548(3) 0.88422(18) 0.34062(16) 0.0209(7) Uiso 1.000000 R
C0AA C 0.3873(3) 0.75701(18) 0.30502(16) 0.0192(6) Uani 1.000000 .
H0AA H 0.4536(3) 0.73376(18) 0.33547(16) 0.0230(8) Uiso 1.000000 R
C11 C -0.0663(3) 0.69615(18) 0.04444(16) 0.0170(6) Uani 1.000000 .
H11a H -0.0612(3) 0.70926(18) -0.01321(16) 0.0204(7) Uiso 1.000000 R
H11b H -0.0943(3) 0.63258(18) 0.04684(16) 0.0204(7) Uiso 1.000000 R
C12 C -0.1731(3) 0.74191(18) 0.08343(15) 0.0156(6) Uani 1.000000 .
C13 C -0.2266(3) 0.86617(18) 0.14759(15) 0.0160(6) Uani 1.000000 .
H13 H -0.1985(3) 0.92384(18) 0.17020(15) 0.0192(7) Uiso 1.000000 R
C14 C -0.3633(3) 0.83063(19) 0.14737(16) 0.0210(7) Uani 1.000000 .
H14 H -0.4276(3) 0.86313(19) 0.16959(16) 0.0252(8) Uiso 1.000000 R
C15 C -0.4051(3) 0.7472(2) 0.11440(17) 0.0236(7) Uani 1.000000 .
H15 H -0.4987(3) 0.7211(2) 0.11382(17) 0.0284(8) Uiso 1.000000 R
C16 C -0.3088(3) 0.70216(19) 0.08221(16) 0.0202(7) Uani 1.000000 .
H16 H -0.3354(3) 0.64443(19) 0.05944(16) 0.0243(8) Uiso 1.000000 R
C17 C 0.2358(3) 0.64411(18) 0.01749(16) 0.0178(6) Uani 1.000000 .
H17 H 0.1992(3) 0.59303(18) 0.04316(16) 0.0213(8) Uiso 1.000000 R
C18 C 0.3432(3) 0.64263(19) -0.03442(16) 0.0216(7) Uani 1.000000 .
H18 H 0.3816(3) 0.59130(19) -0.04306(16) 0.0259(8) Uiso 1.000000 R
C19 C 0.3934(3) 0.71611(19) -0.07315(17) 0.0229(7) Uani 1.000000 .
H19 H 0.4637(3) 0.71449(19) -0.11062(17) 0.0275(8) Uiso 1.000000 R
C20 C 0.3427(3) 0.79196(19) -0.05815(16) 0.0202(7) Uani 1.000000 .
H20 H 0.3787(3) 0.84227(19) -0.08514(16) 0.0242(8) Uiso 1.000000 R
C21 C 0.3030(3) 1.10876(19) 0.07454(18) 0.0245(7) Uani 1.000000 .
H21 H 0.3679(3) 1.12400(19) 0.03456(18) 0.0294(8) Uiso 1.000000 R
C22 C 0.2614(3) 1.17253(19) 0.12444(19) 0.0271(7) Uani 1.000000 .
H22 H 0.2977(3) 1.23209(19) 0.11947(19) 0.0326(9) Uiso 1.000000 R
C23 C 0.1669(3) 1.14837(18) 0.18130(17) 0.0233(7) Uani 1.000000 .
H23 H 0.1381(3) 1.19071(18) 0.21720(17) 0.0280(8) Uiso 1.000000 R
C24 C 0.1150(3) 1.06176(18) 0.18517(16) 0.0196(6) Uani 1.000000 .
H24 H 0.0478(3) 1.04556(18) 0.22369(16) 0.0235(8) Uiso 1.000000 R
C25 C -0.2451(3) 0.75824(16) 0.46823(15) 0.0129(6) Uani 1.000000 .
C26 C -0.3438(3) 0.81148(17) 0.47211(16) 0.0160(6) Uani 1.000000 .
H26 H -0.3733(3) 0.83409(17) 0.42397(16) 0.0192(7) Uiso 1.000000 R
C27 C -0.3999(3) 0.83228(17) 0.54445(17) 0.0194(6) Uani 1.000000 .
H27 H -0.4672(3) 0.86887(17) 0.54590(17) 0.0232(8) Uiso 1.000000 R
C28 C -0.3575(3) 0.79949(18) 0.61481(17) 0.0218(7) Uani 1.000000 .
H28 H -0.3967(3) 0.81268(18) 0.66467(17) 0.0261(8) Uiso 1.000000 R
C29 C -0.2583(3) 0.74772(17) 0.61229(16) 0.0187(6) Uani 1.000000 .
H29 H -0.2296(3) 0.72533(17) 0.66075(16) 0.0225(8) Uiso 1.000000 R
C30 C -0.1990(3) 0.72749(16) 0.53974(16) 0.0142(6) Uani 1.000000 .
C31 C 0.0186(3) 0.70504(18) 0.59862(16) 0.0196(6) Uani 1.000000 .
H31a H 0.0372(3) 0.76936(18) 0.60279(16) 0.0236(8) Uiso 1.000000 R
H31b H -0.0110(3) 0.68513(18) 0.65192(16) 0.0236(8) Uiso 1.000000 R
C32 C 0.1481(3) 0.67160(17) 0.57792(16) 0.0170(6) Uani 1.000000 .
C33 C 0.2876(3) 0.62853(17) 0.48005(18) 0.0197(6) Uani 1.000000 .
H33 H 0.3033(3) 0.61614(17) 0.42467(18) 0.0237(8) Uiso 1.000000 R
C34 C 0.3859(3) 0.61866(18) 0.53671(19) 0.0253(7) Uani 1.000000 .
H34 H 0.4681(3) 0.60017(18) 0.52074(19) 0.0303(9) Uiso 1.000000 R
C35 C 0.3637(3) 0.63597(19) 0.61735(19) 0.0289(8) Uani 1.000000 .
H35 H 0.4300(3) 0.62931(19) 0.65790(19) 0.0347(9) Uiso 1.000000 R
C36 C 0.2434(3) 0.66313(18) 0.63787(18) 0.0236(7) Uani 1.000000 .
H36 H 0.2261(3) 0.67594(18) 0.69295(18) 0.0283(8) Uiso 1.000000 R
C37 C -0.1494(3) 0.58248(17) 0.54434(17) 0.0202(7) Uani 1.000000 .
H37a H -0.1929(15) 0.5751(2) 0.5964(5) 0.0303(10) Uiso 1.000000 GR
H37b H -0.2175(13) 0.5630(3) 0.5003(6) 0.0303(10) Uiso 1.000000 GR
H37c H -0.0758(4) 0.5479(2) 0.5408(10) 0.0303(10) Uiso 1.000000 GR
C38 C -0.0180(3) 0.86047(17) 0.38145(15) 0.0148(6) Uani 1.000000 .
C39 C 0.1834(3) 0.86675(18) 0.45551(16) 0.0170(6) Uani 1.000000 .
H39 H 0.2481(3) 0.83787(18) 0.48120(16) 0.0204(7) Uiso 1.000000 R
C40 C 0.2065(3) 0.95651(18) 0.46005(17) 0.0217(7) Uani 1.000000 .
H40 H 0.2850(3) 0.98841(18) 0.48858(17) 0.0260(8) Uiso 1.000000 R
C41 C 0.1139(3) 0.99893(19) 0.42259(17) 0.0227(7) Uani 1.000000 .
H41 H 0.1283(3) 1.06059(19) 0.42377(17) 0.0272(8) Uiso 1.000000 R
C42 C -0.0005(3) 0.95012(18) 0.38317(16) 0.0194(6) Uani 1.000000 .
H42 H -0.0665(3) 0.97797(18) 0.35747(16) 0.0233(8) Uiso 1.000000 R
C43 C -0.2746(3) 0.65797(17) 0.34855(16) 0.0170(6) Uani 1.000000 .
H43a H -0.3351(3) 0.62531(17) 0.38679(16) 0.0204(7) Uiso 1.000000 R
H43b H -0.3334(3) 0.67923(17) 0.30770(16) 0.0204(7) Uiso 1.000000 R
C44 C -0.1925(3) 0.59681(17) 0.30651(15) 0.0148(6) Uani 1.000000 .
C45 C 0.0035(3) 0.53746(17) 0.29995(16) 0.0161(6) Uani 1.000000 .
H45 H 0.0946(3) 0.53682(17) 0.31865(16) 0.0194(7) Uiso 1.000000 R
C46 C -0.0525(3) 0.47689(18) 0.23955(17) 0.0205(7) Uani 1.000000 .
H46 H -0.0019(3) 0.43489(18) 0.21816(17) 0.0245(8) Uiso 1.000000 R
C47 C -0.1830(3) 0.47854(18) 0.21090(17) 0.0239(7) Uani 1.000000 .
H47 H -0.2240(3) 0.43829(18) 0.16853(17) 0.0287(8) Uiso 1.000000 R
C48 C -0.2533(3) 0.53936(18) 0.24450(16) 0.0197(6) Uani 1.000000 .
H48 H -0.3434(3) 0.54189(18) 0.22516(16) 0.0237(8) Uiso 1.000000 R


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 N5 2.039(2) . ?
Cu1 N4 2.332(2) . ?
Cu1 N1 2.415(2) . ?
Cu1 N2 2.066(2) . ?
Cu1 N3 1.998(2) . ?
Cu2 N7 2.428(2) . ?
Cu2 N8 2.311(2) . ?
Cu2 N9 2.051(2) . ?
Cu2 N11 2.051(2) . ?
Cu2 N12 2.002(2) . ?
P1 F1 1.5879(18) . ?
P1 F2 1.5923(17) . ?
P1 F3 1.5898(18) . ?
P1 F4 1.6075(18) . ?
P1 F5 1.5927(18) . ?
P1 F6 1.6015(18) . ?
P2 F7 1.5866(19) . ?
P2 F8 1.5882(18) . ?
P2 F9 1.5903(19) . ?
P2 F10 1.5859(18) . ?
P2 F11 1.5974(19) . ?
P2 F12 1.5911(18) . ?
N5 C1 1.345(3) . ?
N5 C24 1.341(3) . ?
N4 C2 1.467(3) . ?
N4 C3 1.471(3) . ?
N4 C4 1.445(3) . ?
N1 C1AA 1.437(3) . ?
N1 C6 1.462(3) . ?
N1 C11 1.458(3) . ?
N2 C7 1.343(3) . ?
N2 C8 1.336(3) . ?
C5 H5 0.9500 . ?
C5 C7 1.382(4) . ?
C5 C0AA 1.383(4) . ?
N3 C12 1.350(3) . ?
N3 C13 1.349(3) . ?
N7 C10 1.462(3) . ?
N7 C25 1.439(3) . ?
N7 C43 1.457(3) . ?
N8 C30 1.447(3) . ?
N8 C31 1.473(3) . ?
N8 C37 1.473(3) . ?
N9 C32 1.345(3) . ?
N9 C33 1.347(3) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C38 1.497(4) . ?
N11 C38 1.350(3) . ?
N11 C39 1.338(3) . ?
N12 C44 1.350(3) . ?
N12 C45 1.344(3) . ?
C1 C2 1.514(4) . ?
C1 C21 1.381(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 C1AA 1.397(4) . ?
C4 C20 1.394(4) . ?
C1AA C17 1.395(4) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.507(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C0AA 1.381(4) . ?
C0AA H0AA 0.9500 . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.514(4) . ?
C12 C16 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C30 1.399(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(4) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C31 C32 1.509(4) . ?
C32 C36 1.380(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9500 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 C42 1.382(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(4) . ?
C42 H42 0.9500 . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C43 C44 1.510(4) . ?
C44 C48 1.381(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(4) . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N5 78.60(8) . . ?
N1 Cu1 N5 149.24(8) . . ?
N1 Cu1 N4 72.60(7) . . ?
N2 Cu1 N5 101.22(8) . . ?
N2 Cu1 N4 104.47(8) . . ?
N2 Cu1 N1 76.26(8) . . ?
N3 Cu1 N5 125.62(9) . . ?
N3 Cu1 N4 113.93(8) . . ?
N3 Cu1 N1 77.20(8) . . ?
N3 Cu1 N2 123.16(8) . . ?
N8 Cu2 N7 73.04(7) . . ?
N9 Cu2 N7 150.48(8) . . ?
N9 Cu2 N8 78.15(8) . . ?
N11 Cu2 N7 75.46(8) . . ?
N11 Cu2 N8 100.45(8) . . ?
N11 Cu2 N9 104.12(9) . . ?
N12 Cu2 N7 77.18(8) . . ?
N12 Cu2 N8 110.74(8) . . ?
N12 Cu2 N9 119.95(9) . . ?
N12 Cu2 N11 129.67(9) . . ?
F2 P1 F1 89.95(10) . . ?
F3 P1 F1 90.24(10) . . ?
F3 P1 F2 90.07(10) . . ?
F4 P1 F1 89.44(9) . . ?
F4 P1 F2 90.36(10) . . ?
F4 P1 F3 179.46(10) . . ?
F5 P1 F1 179.05(11) . . ?
F5 P1 F2 89.93(11) . . ?
F5 P1 F3 90.69(11) . . ?
F5 P1 F4 89.63(10) . . ?
F6 P1 F1 90.28(10) . . ?
F6 P1 F2 179.75(11) . . ?
F6 P1 F3 90.03(10) . . ?
F6 P1 F4 89.54(9) . . ?
F6 P1 F5 89.84(11) . . ?
F8 P2 F7 90.66(11) . . ?
F9 P2 F7 179.55(11) . . ?
F9 P2 F8 89.79(11) . . ?
F10 P2 F7 89.84(11) . . ?
F10 P2 F8 90.26(10) . . ?
F10 P2 F9 90.17(11) . . ?
F11 P2 F7 90.06(12) . . ?
F11 P2 F8 89.53(10) . . ?
F11 P2 F9 89.92(12) . . ?
F11 P2 F10 179.78(12) . . ?
F12 P2 F7 89.09(10) . . ?
F12 P2 F8 179.63(11) . . ?
F12 P2 F9 90.47(10) . . ?
F12 P2 F10 90.01(10) . . ?
F12 P2 F11 90.19(11) . . ?
C1 N5 Cu1 117.30(18) . . ?
C24 N5 Cu1 124.97(19) . . ?
C24 N5 C1 117.5(2) . . ?
C2 N4 Cu1 101.64(15) . . ?
C3 N4 Cu1 107.75(15) . . ?
C3 N4 C2 110.5(2) . . ?
C4 N4 Cu1 112.01(15) . . ?
C4 N4 C2 113.1(2) . . ?
C4 N4 C3 111.4(2) . . ?
C1AA N1 Cu1 109.44(15) . . ?
C6 N1 Cu1 98.62(14) . . ?
C6 N1 C1AA 114.9(2) . . ?
C11 N1 Cu1 103.82(15) . . ?
C11 N1 C1AA 115.0(2) . . ?
C11 N1 C6 112.9(2) . . ?
C7 N2 Cu1 117.54(17) . . ?
C8 N2 Cu1 123.08(18) . . ?
C8 N2 C7 118.4(2) . . ?
C7 C5 H5 120.52(16) . . ?
C0AA C5 H5 120.52(16) . . ?
C0AA C5 C7 119.0(3) . . ?
C12 N3 Cu1 120.82(18) . . ?
C13 N3 Cu1 121.14(18) . . ?
C13 N3 C12 117.6(2) . . ?
C10 N7 Cu2 97.38(15) . . ?
C25 N7 Cu2 108.83(15) . . ?
C25 N7 C10 115.6(2) . . ?
C43 N7 Cu2 104.64(15) . . ?
C43 N7 C10 113.6(2) . . ?
C43 N7 C25 114.5(2) . . ?
C30 N8 Cu2 112.36(15) . . ?
C31 N8 Cu2 101.12(15) . . ?
C31 N8 C30 112.9(2) . . ?
C37 N8 Cu2 107.78(16) . . ?
C37 N8 C30 110.9(2) . . ?
C37 N8 C31 111.3(2) . . ?
C32 N9 Cu2 115.51(18) . . ?
C33 N9 Cu2 126.25(19) . . ?
C33 N9 C32 117.9(2) . . ?
H10a C10 N7 109.58(13) . . ?
H10b C10 N7 109.58(14) . . ?
H10b C10 H10a 108.1 . . ?
C38 C10 N7 110.4(2) . . ?
C38 C10 H10a 109.58(14) . . ?
C38 C10 H10b 109.58(15) . . ?
C38 N11 Cu2 117.89(17) . . ?
C39 N11 Cu2 123.81(18) . . ?
C39 N11 C38 117.8(2) . . ?
C44 N12 Cu2 121.33(17) . . ?
C45 N12 Cu2 121.86(18) . . ?
C45 N12 C44 116.8(2) . . ?
C2 C1 N5 116.1(2) . . ?
C21 C1 N5 122.0(3) . . ?
C21 C1 C2 121.7(3) . . ?
C1 C2 N4 111.8(2) . . ?
H2a C2 N4 109.27(14) . . ?
H2a C2 C1 109.27(15) . . ?
H2b C2 N4 109.27(14) . . ?
H2b C2 C1 109.27(15) . . ?
H2b C2 H2a 107.9 . . ?
H3a C3 N4 109.5 . . ?
H3b C3 N4 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N4 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
C1AA C4 N4 119.6(2) . . ?
C20 C4 N4 121.2(2) . . ?
C20 C4 C1AA 119.2(3) . . ?
C4 C1AA N1 119.1(2) . . ?
C17 C1AA N1 121.6(2) . . ?
C17 C1AA C4 119.3(2) . . ?
H6a C6 N1 109.61(13) . . ?
H6b C6 N1 109.61(13) . . ?
H6b C6 H6a 108.1 . . ?
C7 C6 N1 110.2(2) . . ?
C7 C6 H6a 109.61(13) . . ?
C7 C6 H6b 109.61(14) . . ?
C5 C7 N2 122.0(2) . . ?
C6 C7 N2 115.6(2) . . ?
C6 C7 C5 122.4(2) . . ?
H8 C8 N2 118.48(15) . . ?
C9 C8 N2 123.0(2) . . ?
C9 C8 H8 118.48(16) . . ?
H9 C9 C8 120.80(16) . . ?
C0AA C9 C8 118.4(3) . . ?
C0AA C9 H9 120.80(16) . . ?
C9 C0AA C5 119.2(3) . . ?
H0AA C0AA C5 120.41(16) . . ?
H0AA C0AA C9 120.41(16) . . ?
H11a C11 N1 109.17(13) . . ?
H11b C11 N1 109.17(14) . . ?
H11b C11 H11a 107.9 . . ?
C12 C11 N1 112.2(2) . . ?
C12 C11 H11a 109.17(14) . . ?
C12 C11 H11b 109.17(15) . . ?
C11 C12 N3 117.2(2) . . ?
C16 C12 N3 122.1(2) . . ?
C16 C12 C11 120.7(2) . . ?
H13 C13 N3 118.45(15) . . ?
C14 C13 N3 123.1(3) . . ?
C14 C13 H13 118.45(17) . . ?
H14 C14 C13 120.55(17) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.55(16) . . ?
H15 C15 C14 120.54(16) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.54(17) . . ?
C15 C16 C12 119.4(3) . . ?
H16 C16 C12 120.30(16) . . ?
H16 C16 C15 120.30(17) . . ?
H17 C17 C1AA 119.72(16) . . ?
C18 C17 C1AA 120.6(3) . . ?
C18 C17 H17 119.72(17) . . ?
H18 C18 C17 120.27(17) . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.27(16) . . ?
H19 C19 C18 119.67(16) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.67(17) . . ?
C19 C20 C4 120.6(3) . . ?
H20 C20 C4 119.71(17) . . ?
H20 C20 C19 119.71(17) . . ?
H21 C21 C1 120.34(17) . . ?
C22 C21 C1 119.3(3) . . ?
C22 C21 H21 120.34(18) . . ?
H22 C22 C21 120.55(18) . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.55(17) . . ?
H23 C23 C22 120.70(17) . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.70(17) . . ?
C23 C24 N5 123.6(3) . . ?
H24 C24 N5 118.21(16) . . ?
H24 C24 C23 118.21(17) . . ?
C26 C25 N7 121.9(2) . . ?
C30 C25 N7 119.2(2) . . ?
C30 C25 C26 118.9(2) . . ?
H26 C26 C25 119.28(16) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.28(17) . . ?
H27 C27 C26 120.21(17) . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.21(16) . . ?
H28 C28 C27 120.12(16) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.12(17) . . ?
H29 C29 C28 119.41(17) . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.41(16) . . ?
C25 C30 N8 119.9(2) . . ?
C29 C30 N8 121.1(2) . . ?
C29 C30 C25 119.0(2) . . ?
H31a C31 N8 109.22(14) . . ?
H31b C31 N8 109.22(14) . . ?
H31b C31 H31a 107.9 . . ?
C32 C31 N8 112.0(2) . . ?
C32 C31 H31a 109.22(15) . . ?
C32 C31 H31b 109.22(15) . . ?
C31 C32 N9 117.5(2) . . ?
C36 C32 N9 121.9(3) . . ?
C36 C32 C31 120.5(3) . . ?
H33 C33 N9 118.51(16) . . ?
C34 C33 N9 123.0(3) . . ?
C34 C33 H33 118.51(18) . . ?
H34 C34 C33 120.51(18) . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.51(18) . . ?
H35 C35 C34 120.68(18) . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 H35 120.68(18) . . ?
C35 C36 C32 119.6(3) . . ?
H36 C36 C32 120.20(18) . . ?
H36 C36 C35 120.20(18) . . ?
H37a C37 N8 109.5 . . ?
H37b C37 N8 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 N8 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
N11 C38 C10 115.4(2) . . ?
C42 C38 C10 122.6(2) . . ?
C42 C38 N11 122.0(2) . . ?
H39 C39 N11 118.45(15) . . ?
C40 C39 N11 123.1(3) . . ?
C40 C39 H39 118.45(17) . . ?
H40 C40 C39 120.55(17) . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 H40 120.55(17) . . ?
H41 C41 C40 120.64(17) . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 H41 120.64(17) . . ?
C41 C42 C38 119.5(3) . . ?
H42 C42 C38 120.27(17) . . ?
H42 C42 C41 120.27(17) . . ?
H43a C43 N7 108.79(13) . . ?
H43b C43 N7 108.79(14) . . ?
H43b C43 H43a 107.7 . . ?
C44 C43 N7 113.8(2) . . ?
C44 C43 H43a 108.79(14) . . ?
C44 C43 H43b 108.79(14) . . ?
C43 C44 N12 118.2(2) . . ?
C48 C44 N12 122.2(2) . . ?
C48 C44 C43 119.6(2) . . ?
H45 C45 N12 118.04(15) . . ?
C46 C45 N12 123.9(3) . . ?
C46 C45 H45 118.04(17) . . ?
H46 C46 C45 120.77(17) . . ?
C47 C46 C45 118.5(3) . . ?
C47 C46 H46 120.77(17) . . ?
H47 C47 C46 120.56(17) . . ?
C48 C47 C46 118.9(3) . . ?
C48 C47 H47 120.56(17) . . ?
C47 C48 C44 119.7(3) . . ?
H48 C48 C44 120.13(16) . . ?
H48 C48 C47 120.13(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
