# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1452806'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-04-22 downloaded from the CCDC.
;
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#


#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2016-02-05T09:16:43-00:00
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7



#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#


_chemical_name_systematic        ?
_chemical_name_common            
;
bis{2-(diphenylphosphanyl)phenyl}3-(2-methoxyphenyl)-1-
(pyridine-2-yl)imidazo[1,5-a]pyridinecopper(I) hexafluorophosphate
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H43 Cu F6 N3 O2 P3'
_chemical_formula_weight         1048.37

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.356(3)
_cell_length_b                   18.063(2)
_cell_length_c                   19.496(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 92.90(2)
_cell_angle_gamma                90.0
_cell_volume                     5049(1)
_cell_formula_units_Z            4.00000
_cell_measurement_reflns_used    6307
_cell_measurement_theta_min      2.8837
_cell_measurement_theta_max      21.2158
_cell_measurement_temperature    293(2)
_cell_oxdiff_length_a            14.360(2)
_cell_oxdiff_length_b            18.068(3)
_cell_oxdiff_length_c            19.487(3)
_cell_oxdiff_angle_alpha         90.03(1)
_cell_oxdiff_angle_beta          92.94(1)
_cell_oxdiff_angle_gamma         90.00(1)
_cell_oxdiff_volume              5049(1)
_cell_oxdiff_measurement_reflns_used 6307

_exptl_crystal_description       Lamina
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    0.59
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_correction_T_min  0.47607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 8.6225
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'ω and π scans'
_diffrn_reflns_number            48499
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_full        20.814
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5280
_reflns_number_gt                3274
_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.
 
 _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       
'CrysAlisPro, Agilent Technologies, Ver. 1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Ver. 1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Ver. 1.171.36.28'
_computing_structure_solution    'SIR2014 ver. 14.07 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0312P)²+89.4518P] 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         5268
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.1235
_refine_ls_wR_factor_ref         0.2916
_refine_ls_wR_factor_gt          0.2487
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31519(14) 0.10077(10) 0.83247(10) 0.0671(7) Uani 1 1 d . . . . .
P1 P 0.2985(3) -0.0116(2) 0.8831(2) 0.0625(12) Uani 1 1 d . . . . .
P2 P 0.1800(3) 0.1354(2) 0.7750(2) 0.0716(13) Uani 1 1 d . . . . .
P3 P 0.2294(4) -0.1487(3) 0.4713(3) 0.0989(17) Uani 1 1 d . . . . .
F4 F 0.1258(10) -0.1445(8) 0.4881(8) 0.169(6) Uani 1 1 d . . . . .
F5 F 0.2021(11) -0.1482(13) 0.3958(7) 0.228(9) Uani 1 1 d . . . . .
F6 F 0.2310(13) -0.2321(8) 0.4747(12) 0.231(9) Uani 1 1 d . . . . .
O2 O 0.6200(9) 0.0044(6) 0.6991(6) 0.084(3) Uani 1 1 d . . . . .
N4 N 0.3513(10) 0.1853(7) 0.9029(6) 0.066(4) Uani 1 1 d . . . . .
O3 O 0.1296(8) 0.0633(7) 0.9069(5) 0.085(3) Uani 1 1 d . . . . .
N2 N 0.5883(8) 0.1519(7) 0.7615(6) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.4434(9) 0.1305(6) 0.7991(6) 0.070(4) Uani 1 1 d . . . . .
C1 C 0.5783(11) 0.1945(9) 0.8253(7) 0.061(4) Uani 1 1 d . . . . .
C68 C 0.5385(13) 0.0168(8) 0.6633(9) 0.070(5) Uani 1 1 d . . . . .
C2 C 0.4872(11) 0.1802(8) 0.8422(8) 0.064(4) Uani 1 1 d . . . . .
C3 C 0.4390(11) 0.2112(8) 0.8989(7) 0.056(4) Uani 1 1 d . . . . .
C4 C 0.3294(15) 0.2729(10) 0.9926(8) 0.091(6) Uani 1 1 d . . . . .
H4 H 0.2892 0.2938 1.0231 0.109 Uiso 1 1 calc R U . . .
C69 C 0.3932(12) 0.0832(9) 0.6552(9) 0.074(5) Uani 1 1 d . . . . .
H69 H 0.3518 0.1169 0.6729 0.089 Uiso 1 1 calc R U . . .
C5 C 0.0758(13) 0.1259(11) 0.8942(10) 0.083(5) Uani 1 1 d . . . . .
C6 C 0.5043(11) 0.1163(8) 0.7493(8) 0.062(4) Uani 1 1 d . . . . .
C7 C 0.4187(15) 0.2981(9) 0.9885(8) 0.084(5) Uani 1 1 d . . . . .
H7 H 0.4419 0.3351 1.0178 0.101 Uiso 1 1 calc R U . . .
C8 C 0.3354(17) -0.0164(12) 1.1181(9) 0.097(6) Uani 1 1 d . . . . .
H8 H 0.3467 -0.0187 1.1654 0.116 Uiso 1 1 calc R U . . .
C76 C 0.3090(11) -0.0138(8) 0.9766(8) 0.064(4) Uani 1 1 d . . . . .
C10 C 0.4529(15) -0.2042(10) 0.8724(11) 0.098(6) Uani 1 1 d . . . . .
H10 H 0.4662 -0.2462 0.8987 0.118 Uiso 1 1 calc R U . . .
C11 C 0.2508(14) 0.2674(10) 0.7306(10) 0.093(6) Uani 1 1 d . . . . .
H11 H 0.2843 0.2656 0.7726 0.112 Uiso 1 1 calc R U . . .
C12 C 0.3687(14) 0.0420(11) 0.5963(8) 0.089(6) Uani 1 1 d . . . . .
H12 H 0.3121 0.0511 0.5725 0.106 Uiso 1 1 calc R U . . .
C13 C 0.6652(10) 0.1588(9) 0.7256(9) 0.073(5) Uani 1 1 d . . . . .
H13 H 0.6657 0.1343 0.6836 0.087 Uiso 1 1 calc R U . . .
C14 C 0.4114(12) -0.0810(9) 0.7926(8) 0.077(5) Uani 1 1 d . . . . .
H14 H 0.3973 -0.0406 0.7644 0.092 Uiso 1 1 calc R U . . .
C15 C 0.1655(13) -0.1180(10) 0.8366(9) 0.086(5) Uani 1 1 d . . . . .
H15 H 0.2130 -0.1518 0.8301 0.103 Uiso 1 1 calc R U . . .
C16 C 0.4701(13) -0.1355(10) 0.7719(10) 0.091(6) Uani 1 1 d . . . . .
H16 H 0.4975 -0.1308 0.7299 0.109 Uiso 1 1 calc R U . . .
C17 C 0.6599(12) 0.2344(10) 0.8442(9) 0.083(5) Uani 1 1 d . . . . .
H17 H 0.6596 0.2611 0.8850 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2668(15) 0.3261(10) 0.6877(12) 0.101(6) Uani 1 1 d . . . . .
H18 H 0.3096 0.3628 0.7004 0.121 Uiso 1 1 calc R U . . .
C19 C 0.1127(12) 0.0683(9) 0.7210(8) 0.071(5) Uani 1 1 d . . . . .
C20 C 0.0187(13) 0.0747(10) 0.7062(10) 0.093(6) Uani 1 1 d . . . . .
H20 H -0.0146 0.1115 0.7277 0.112 Uiso 1 1 calc R U . . .
F8 F 0.2286(11) -0.0632(8) 0.4709(8) 0.178(6) Uani 1 1 d . . . . .
C22 C 0.5133(17) -0.0212(10) 0.6043(9) 0.093(6) Uani 1 1 d . . . . .
H22 H 0.5547 -0.0540 0.5851 0.112 Uiso 1 1 calc R U . . .
F7 F 0.3334(9) -0.1501(9) 0.4592(8) 0.176(6) Uani 1 1 d . . . . .
C24 C 0.0155(15) 0.1489(14) 0.9400(11) 0.116(7) Uani 1 1 d . . . . .
H24 H 0.0049 0.1192 0.9779 0.140 Uiso 1 1 calc R U . . .
C25 C 0.1622(14) 0.0126(9) 0.6913(9) 0.085(5) Uani 1 1 d . . . . .
H25 H 0.2254 0.0067 0.7030 0.102 Uiso 1 1 calc R U . . .
C26 C 0.3900(14) 0.0248(11) 1.0795(10) 0.092(6) Uani 1 1 d . . . . .
H26 H 0.4362 0.0539 1.1010 0.110 Uiso 1 1 calc R U . . .
C27 C 0.1882(12) 0.2109(8) 0.7151(9) 0.071(5) Uani 1 1 d . . . . .
F9 F 0.2586(14) -0.1448(10) 0.5481(6) 0.220(9) Uani 1 1 d . . . . .
C29 C 0.0173(12) -0.0224(11) 0.8589(10) 0.090(6) Uani 1 1 d . . . . .
H29 H -0.0304 0.0108 0.8670 0.109 Uiso 1 1 calc R U . . .
C30 C 0.3801(12) 0.0255(9) 1.0098(9) 0.077(5) Uani 1 1 d . . . . .
H30 H 0.4214 0.0526 0.9845 0.092 Uiso 1 1 calc R U . . .
C31 C 0.4891(13) -0.1957(10) 0.8107(12) 0.092(6) Uani 1 1 d . . . . .
H31 H 0.5282 -0.2321 0.7945 0.110 Uiso 1 1 calc R U . . .
C32 C 0.4250(19) -0.0101(12) 0.5738(10) 0.102(7) Uani 1 1 d . . . . .
H32 H 0.4049 -0.0396 0.5369 0.123 Uiso 1 1 calc R U . . .
C33 C 0.4817(12) 0.0722(8) 0.6867(7) 0.065(4) Uani 1 1 d . . . . .
C34 C 0.1188(19) -0.0343(11) 0.6447(12) 0.111(7) Uani 1 1 d . . . . .
H34 H 0.1519 -0.0718 0.6241 0.133 Uiso 1 1 calc R U . . .
C75 C 0.1861(11) -0.0466(11) 0.8650(8) 0.073(5) Uani 1 1 d . . . . .
C36 C 0.3725(11) -0.0870(8) 0.8580(8) 0.065(4) Uani 1 1 d . . . . .
C37 C 0.7409(11) 0.1979(10) 0.7449(9) 0.085(5) Uani 1 1 d . . . . .
H37 H 0.7932 0.1996 0.7186 0.102 Uiso 1 1 calc R U . . .
C38 C 0.2181(17) 0.3285(12) 0.6264(12) 0.104(6) Uani 1 1 d . . . . .
H38 H 0.2306 0.3661 0.5956 0.125 Uiso 1 1 calc R U . . .
C39 C 0.1401(13) 0.2186(11) 0.6519(9) 0.089(5) Uani 1 1 d . . . . .
H39 H 0.0978 0.1820 0.6378 0.107 Uiso 1 1 calc R U . . .
C41 C 0.4728(14) 0.2680(9) 0.9406(8) 0.087(6) Uani 1 1 d . . . . .
H41 H 0.5329 0.2857 0.9358 0.105 Uiso 1 1 calc R U . . .
C42 C -0.0275(19) 0.0277(16) 0.6603(14) 0.138(9) Uani 1 1 d . . . . .
H42 H -0.0915 0.0313 0.6508 0.166 Uiso 1 1 calc R U . . .
C43 C 0.0006(13) -0.0935(12) 0.8286(11) 0.101(6) Uani 1 1 d . . . . .
H43 H -0.0594 -0.1098 0.8160 0.121 Uiso 1 1 calc R U . . .
C44 C 0.3016(13) 0.2164(9) 0.9508(9) 0.084(5) Uani 1 1 d . . . . .
H44 H 0.2421 0.1976 0.9562 0.101 Uiso 1 1 calc R U . . .
C45 C 0.026(2) -0.0246(15) 0.6292(13) 0.127(9) Uani 1 1 d . . . . .
H45 H -0.0031 -0.0550 0.5959 0.152 Uiso 1 1 calc R U . . .
C47 C 0.3942(13) -0.1484(9) 0.8963(9) 0.085(5) Uani 1 1 d . . . . .
H47 H 0.3697 -0.1535 0.9393 0.102 Uiso 1 1 calc R U . . .
C48 C 0.1097(12) -0.0071(10) 0.8752(8) 0.073(5) Uani 1 1 d . . . . .
C49 C 0.6892(16) -0.0398(11) 0.6700(10) 0.121(7) Uani 1 1 d . . . . .
H49A H 0.7426 -0.0433 0.7016 0.181 Uiso 1 1 calc R U . . .
H49B H 0.6647 -0.0884 0.6607 0.181 Uiso 1 1 calc R U . . .
H49C H 0.7074 -0.0176 0.6280 0.181 Uiso 1 1 calc R U . . .
C50 C -0.0144(14) 0.2573(13) 0.8763(14) 0.110(7) Uani 1 1 d . . . . .
H50 H -0.0460 0.3020 0.8705 0.132 Uiso 1 1 calc R U . . .
C51 C 0.7369(13) 0.2380(10) 0.8099(10) 0.092(6) Uani 1 1 d . . . . .
H51 H 0.7878 0.2655 0.8269 0.111 Uiso 1 1 calc R U . . .
C52 C -0.0298(13) 0.2132(15) 0.9328(13) 0.111(7) Uani 1 1 d . . . . .
H52 H -0.0712 0.2283 0.9652 0.133 Uiso 1 1 calc R U . . .
C53 C 0.2523(13) -0.0551(10) 1.0157(9) 0.090(5) Uani 1 1 d . . . . .
H53 H 0.2057 -0.0838 0.9940 0.107 Uiso 1 1 calc R U . . .
C54 C 0.0463(14) 0.2359(10) 0.8296(11) 0.099(6) Uani 1 1 d . . . . .
H54 H 0.0564 0.2666 0.7925 0.119 Uiso 1 1 calc R U . . .
C55 C 0.0759(15) -0.1357(12) 0.8193(10) 0.100(6) Uani 1 1 d . . . . .
H55 H 0.0654 -0.1817 0.7989 0.120 Uiso 1 1 calc R U . . .
C56 C 0.1523(16) 0.2784(12) 0.6089(10) 0.102(6) Uani 1 1 d . . . . .
H56 H 0.1156 0.2836 0.5685 0.122 Uiso 1 1 calc R U . . .
C57 C 0.0942(10) 0.1691(10) 0.8354(10) 0.079(5) Uani 1 1 d . . . . .
C58 C 0.2623(16) -0.0554(12) 1.0867(10) 0.103(6) Uani 1 1 d . . . . .
H58 H 0.2206 -0.0813 1.1128 0.123 Uiso 1 1 calc R U . . .


_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 2.055(14) . ?
Cu1 N4 2.102(12) . ?
Cu1 P1 2.275(4) . ?
Cu1 P2 2.279(5) . ?
P1 C75 1.753(17) . ?
P1 C36 1.810(15) . ?
P1 C76 1.820(16) . ?
P2 C27 1.804(16) . ?
P2 C19 1.845(16) . ?
P2 C57 1.849(17) . ?
P3 F5 1.504(14) . ?
P3 F6 1.507(16) . ?
P3 F7 1.524(13) . ?
P3 F9 1.537(13) . ?
P3 F4 1.541(14) . ?
P3 F8 1.545(14) . ?
O2 C68 1.350(18) . ?
O2 C49 1.42(2) . ?
N4 C44 1.328(19) . ?
N4 C3 1.348(17) . ?
O3 C5 1.384(19) . ?
O3 C48 1.436(19) . ?
N2 C13 1.342(17) . ?
N2 C6 1.377(18) . ?
N2 C1 1.477(17) . ?
N1 C2 1.361(17) . ?
N1 C6 1.364(18) . ?
C1 C2 1.39(2) . ?
C1 C17 1.41(2) . ?
C68 C22 1.37(2) . ?
C68 C33 1.38(2) . ?
C2 C3 1.45(2) . ?
C3 C41 1.38(2) . ?
C4 C44 1.35(2) . ?
C4 C7 1.37(2) . ?
C69 C33 1.40(2) . ?
C69 C12 1.40(2) . ?
C5 C24 1.34(2) . ?
C5 C57 1.42(2) . ?
C6 C33 1.48(2) . ?
C7 C41 1.36(2) . ?
C8 C26 1.34(2) . ?
C8 C58 1.38(2) . ?
C76 C53 1.36(2) . ?
C76 C30 1.38(2) . ?
C10 C31 1.34(2) . ?
C10 C47 1.41(2) . ?
C11 C18 1.38(2) . ?
C11 C27 1.38(2) . ?
C12 C32 1.33(2) . ?
C13 C37 1.34(2) . ?
C14 C16 1.37(2) . ?
C14 C36 1.42(2) . ?
C15 C55 1.35(2) . ?
C15 C75 1.43(2) . ?
C16 C31 1.34(2) . ?
C17 C51 1.32(2) . ?
C18 C38 1.35(2) . ?
C19 C20 1.37(2) . ?
C19 C25 1.38(2) . ?
C20 C42 1.38(3) . ?
C22 C32 1.39(3) . ?
C24 C52 1.34(3) . ?
C25 C34 1.37(2) . ?
C26 C30 1.36(2) . ?
C27 C39 1.39(2) . ?
C29 C48 1.38(2) . ?
C29 C43 1.43(2) . ?
C34 C45 1.37(3) . ?
C75 C48 1.33(2) . ?
C36 C47 1.365(19) . ?
C37 C51 1.46(2) . ?
C38 C56 1.34(2) . ?
C39 C56 1.38(2) . ?
C42 C45 1.38(3) . ?
C43 C55 1.34(2) . ?
C50 C54 1.35(3) . ?
C50 C52 1.39(3) . ?
C53 C58 1.39(2) . ?
C54 C57 1.39(2) . ?

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 N4 79.7(5) . . ?
N1 Cu1 P1 119.1(4) . . ?
N4 Cu1 P1 113.1(3) . . ?
N1 Cu1 P2 121.8(4) . . ?
N4 Cu1 P2 107.3(4) . . ?
P1 Cu1 P2 110.64(17) . . ?
C75 P1 C36 102.7(8) . . ?
C75 P1 C76 102.9(7) . . ?
C36 P1 C76 103.6(7) . . ?
C75 P1 Cu1 110.5(6) . . ?
C36 P1 Cu1 118.6(5) . . ?
C76 P1 Cu1 116.7(5) . . ?
C27 P2 C19 100.2(8) . . ?
C27 P2 C57 103.3(8) . . ?
C19 P2 C57 103.5(8) . . ?
C27 P2 Cu1 116.3(6) . . ?
C19 P2 Cu1 120.6(6) . . ?
C57 P2 Cu1 110.8(6) . . ?
F5 P3 F6 93.0(12) . . ?
F5 P3 F7 93.3(9) . . ?
F6 P3 F7 88.7(10) . . ?
F5 P3 F9 176.9(13) . . ?
F6 P3 F9 90.0(11) . . ?
F7 P3 F9 85.9(10) . . ?
F5 P3 F4 90.1(9) . . ?
F6 P3 F4 93.0(10) . . ?
F7 P3 F4 176.0(9) . . ?
F9 P3 F4 90.5(10) . . ?
F5 P3 F8 89.3(11) . . ?
F6 P3 F8 177.7(11) . . ?
F7 P3 F8 91.3(9) . . ?
F9 P3 F8 87.7(9) . . ?
F4 P3 F8 86.8(9) . . ?
C68 O2 C49 119.6(14) . . ?
C44 N4 C3 115.5(14) . . ?
C44 N4 Cu1 130.1(13) . . ?
C3 N4 Cu1 114.4(10) . . ?
C5 O3 C48 123.3(13) . . ?
C13 N2 C6 133.6(14) . . ?
C13 N2 C1 120.6(13) . . ?
C6 N2 C1 105.5(12) . . ?
C2 N1 C6 105.8(14) . . ?
C2 N1 Cu1 111.7(11) . . ?
C6 N1 Cu1 142.5(10) . . ?
C2 C1 C17 144.5(16) . . ?
C2 C1 N2 103.6(12) . . ?
C17 C1 N2 111.8(14) . . ?
O2 C68 C22 122.4(16) . . ?
O2 C68 C33 117.4(15) . . ?
C22 C68 C33 120.2(18) . . ?
N1 C2 C1 112.8(14) . . ?
N1 C2 C3 120.2(15) . . ?
C1 C2 C3 127.0(15) . . ?
N4 C3 C41 121.6(14) . . ?
N4 C3 C2 113.3(14) . . ?
C41 C3 C2 124.7(16) . . ?
C44 C4 C7 117.7(17) . . ?
C33 C69 C12 118.1(16) . . ?
C24 C5 O3 120.5(19) . . ?
C24 C5 C57 121.3(19) . . ?
O3 C5 C57 117.9(16) . . ?
N1 C6 N2 112.1(13) . . ?
N1 C6 C33 124.6(14) . . ?
N2 C6 C33 123.2(14) . . ?
C41 C7 C4 118.5(16) . . ?
C26 C8 C58 119.2(18) . . ?
C53 C76 C30 117.8(15) . . ?
C53 C76 P1 123.3(13) . . ?
C30 C76 P1 118.8(12) . . ?
C31 C10 C47 118.6(18) . . ?
C18 C11 C27 124.2(19) . . ?
C32 C12 C69 121.0(19) . . ?
C37 C13 N2 125.5(17) . . ?
C16 C14 C36 119.0(15) . . ?
C55 C15 C75 119.1(17) . . ?
C31 C16 C14 121.7(18) . . ?
C51 C17 C1 126.8(17) . . ?
C38 C18 C11 118(2) . . ?
C20 C19 C25 119.8(16) . . ?
C20 C19 P2 123.1(14) . . ?
C25 C19 P2 117.0(14) . . ?
C19 C20 C42 121(2) . . ?
C68 C22 C32 119.0(18) . . ?
C52 C24 C5 122(2) . . ?
C34 C25 C19 120.3(19) . . ?
C8 C26 C30 122.2(19) . . ?
C11 C27 C39 114.1(16) . . ?
C11 C27 P2 118.7(14) . . ?
C39 C27 P2 127.2(14) . . ?
C48 C29 C43 114.6(17) . . ?
C26 C30 C76 120.2(17) . . ?
C10 C31 C16 121.3(19) . . ?
C12 C32 C22 121.3(19) . . ?
C68 C33 C69 119.8(15) . . ?
C68 C33 C6 123.6(16) . . ?
C69 C33 C6 116.3(15) . . ?
C45 C34 C25 118(2) . . ?
C48 C75 C15 112.7(16) . . ?
C48 C75 P1 122.2(16) . . ?
C15 C75 P1 125.1(14) . . ?
C47 C36 C14 117.6(15) . . ?
C47 C36 P1 125.8(14) . . ?
C14 C36 P1 116.6(12) . . ?
C13 C37 C51 116.1(15) . . ?
C56 C38 C18 122(2) . . ?
C56 C39 C27 122.9(18) . . ?
C7 C41 C3 120.4(18) . . ?
C45 C42 C20 117(2) . . ?
C55 C43 C29 116.5(18) . . ?
N4 C44 C4 126.1(18) . . ?
C34 C45 C42 123(2) . . ?
C36 C47 C10 121.6(17) . . ?
C75 C48 C29 130.5(19) . . ?
C75 C48 O3 113.0(15) . . ?
C29 C48 O3 116.5(17) . . ?
C54 C50 C52 120(2) . . ?
C17 C51 C37 118.9(16) . . ?
C24 C52 C50 119(2) . . ?
C76 C53 C58 121.8(17) . . ?
C50 C54 C57 122(2) . . ?
C43 C55 C15 127(2) . . ?
C38 C56 C39 118.8(19) . . ?
C54 C57 C5 115.5(17) . . ?
C54 C57 P2 125.3(17) . . ?
C5 C57 P2 119.3(13) . . ?
C8 C58 C53 118.6(18) . . ?

_refine_diff_density_max         1.558
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.098

