#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:39:24 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/05/7040574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040574
loop_
_publ_author_name
'Brunner, Fabian'
'Martínez-Sarti, Laura'
'Keller, Sarah'
'Pertegás, Antonio'
'Prescimone, Alessandro'
'Constable, Edwin C.'
'Bolink, Henk J.'
'Housecroft, Catherine E.'
_publ_section_title
;
 Peripheral halo-functionalization in [Cu(NN)(PP)](+) emitters:
 influence on the performances of light-emitting electrochemical cells.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15180
_journal_page_last               15192
_journal_paper_doi               10.1039/c6dt02665f
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'Fabian Brunner'
_chemical_formula_moiety         'C48 H36 Cu F4 N4, F6 P'
_chemical_formula_sum            'C48 H36 Cu F10 N4 P'
_chemical_formula_weight         953.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-11-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.421(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1972(18)
_cell_length_b                   16.3688(12)
_cell_length_c                   23.0149(19)
_cell_measurement_reflns_used    8133
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      3
_cell_volume                     8648.6(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30204
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.252
_diffrn_reflns_theta_min         3.316
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.791
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_recrystallization_method
; 
 DCM / Et2O
;
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.0009887
_refine_ls_shift/su_mean         0.0000546
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.61 3.44 0.904 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1398
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1398
_reflns_limit_h_max              27
_reflns_limit_h_min              -29
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6016
_reflns_number_total             7813
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.50
_oxford_diffrn_Wilson_scale      1359.82
_oxford_refine_ls_r_factor_ref   0.0791
_oxford_refine_ls_scale          0.032286(4)
_oxford_reflns_number_all        7791
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'brf342_123k_0m in C2/c'
_cod_data_source_file            c6dt02665f2.cif
_cod_data_source_block           BRF34-2_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040570--7040575.cif.

 Adding full bibliography for 7040570--7040575.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7040574
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.62381(15) 0.8604(3) 0.7420(2) 0.0717 1.0000 Uani . .
C2 C 0.68485(13) 0.83523(19) 0.74466(16) 0.0502 1.0000 Uani . .
C3 C 0.73339(14) 0.86188(19) 0.79060(16) 0.0511 1.0000 Uani . .
C4 C 0.78852(13) 0.83526(16) 0.79321(14) 0.0418 1.0000 Uani . .
C5 C 0.84223(14) 0.86218(16) 0.84211(14) 0.0446 1.0000 Uani . .
C6 C 0.8392(2) 0.9032(3) 0.89459(19) 0.0773 1.0000 Uani . .
C7 C 0.8912(2) 0.9262(3) 0.9400(2) 0.0911 1.0000 Uani . .
C8 C 0.94305(18) 0.9066(2) 0.93324(17) 0.0663 1.0000 Uani . .
C9 C 0.94750(16) 0.8646(3) 0.88454(16) 0.0658 1.0000 Uani . .
C10 C 0.89679(15) 0.8433(3) 0.83924(16) 0.0662 1.0000 Uani . .
C11 C 0.79167(11) 0.78075(15) 0.74802(12) 0.0355 1.0000 Uani . .
C12 C 0.74187(12) 0.75648(15) 0.70204(14) 0.0367 1.0000 Uani . .
C13 C 0.74319(11) 0.69863(16) 0.65307(13) 0.0360 1.0000 Uani . .
C14 C 0.79141(11) 0.65266(16) 0.65441(13) 0.0389 1.0000 Uani . .
C15 C 0.78906(12) 0.59648(18) 0.60874(13) 0.0411 1.0000 Uani . .
C16 C 0.83887(12) 0.54056(18) 0.61310(14) 0.0427 1.0000 Uani . .
C17 C 0.89575(12) 0.56137(19) 0.64841(16) 0.0503 1.0000 Uani . .
C18 C 0.94135(13) 0.5066(2) 0.65618(17) 0.0576 1.0000 Uani . .
C19 C 0.93033(14) 0.4328(2) 0.62760(18) 0.0602 1.0000 Uani . .
C20 C 0.87592(14) 0.4111(2) 0.59158(16) 0.0559 1.0000 Uani . .
C21 C 0.82974(13) 0.46451(19) 0.58450(15) 0.0488 1.0000 Uani . .
C22 C 0.73766(12) 0.59268(19) 0.55996(13) 0.0436 1.0000 Uani . .
C23 C 0.69019(12) 0.64102(19) 0.56001(14) 0.0449 1.0000 Uani . .
C24 C 0.63382(14) 0.6385(3) 0.50826(16) 0.0647 1.0000 Uani . .
C25 C 0.62388(13) 0.5849(2) 0.71420(17) 0.0593 1.0000 Uani . .
C26 C 0.56447(12) 0.60553(18) 0.67224(14) 0.0442 1.0000 Uani . .
C27 C 0.51572(12) 0.56050(17) 0.67238(14) 0.0445 1.0000 Uani . .
C28 C 0.46074(11) 0.57941(17) 0.63263(14) 0.0408 1.0000 Uani . .
C29 C 0.40834(12) 0.52962(17) 0.63035(13) 0.0400 1.0000 Uani . .
C30 C 0.41454(13) 0.45079(17) 0.65420(14) 0.0432 1.0000 Uani . .
C31 C 0.36641(13) 0.40272(18) 0.65145(15) 0.0491 1.0000 Uani . .
C32 C 0.31223(13) 0.43468(19) 0.62349(15) 0.0477 1.0000 Uani . .
C33 C 0.30375(12) 0.51107(18) 0.59944(14) 0.0446 1.0000 Uani . .
C34 C 0.35185(12) 0.55949(17) 0.60301(14) 0.0443 1.0000 Uani . .
C35 C 0.45710(11) 0.64632(16) 0.59367(13) 0.0400 1.0000 Uani . .
C36 C 0.50676(11) 0.68877(16) 0.59467(14) 0.0402 1.0000 Uani . .
C37 C 0.50634(11) 0.75831(15) 0.55259(14) 0.0372 1.0000 Uani . .
C38 C 0.45768(11) 0.77960(16) 0.50417(13) 0.0381 1.0000 Uani . .
C39 C 0.46045(12) 0.84500(16) 0.46591(14) 0.0419 1.0000 Uani . .
C40 C 0.40911(13) 0.86768(16) 0.41201(14) 0.0427 1.0000 Uani . .
C41 C 0.35317(13) 0.85015(19) 0.41085(14) 0.0474 1.0000 Uani . .
C42 C 0.30542(14) 0.87215(19) 0.36120(14) 0.0478 1.0000 Uani . .
C43 C 0.31482(15) 0.9132(2) 0.31419(15) 0.0547 1.0000 Uani . .
C44 C 0.37015(19) 0.9276(3) 0.31125(18) 0.0732 1.0000 Uani . .
C45 C 0.41722(16) 0.9039(2) 0.36053(17) 0.0629 1.0000 Uani . .
C46 C 0.51278(13) 0.88646(18) 0.47984(15) 0.0491 1.0000 Uani . .
C47 C 0.56043(12) 0.86240(18) 0.52836(15) 0.0472 1.0000 Uani . .
C48 C 0.61772(14) 0.9062(2) 0.54321(19) 0.0651 1.0000 Uani . .
Cu1 Cu 0.624340(18) 0.74428(3) 0.62720(2) 0.0455 1.0000 Uani . .
N2 N 0.69249(9) 0.69165(14) 0.60665(11) 0.0392 1.0000 Uani . .
F2 F 0.97551(9) 0.38017(14) 0.63597(12) 0.0848 1.0000 Uani . .
N1 N 0.68847(9) 0.78419(14) 0.70010(11) 0.0416 1.0000 Uani . .
F1 F 0.99334(11) 0.92603(15) 0.97853(11) 0.0924 1.0000 Uani . .
N3 N 0.55987(9) 0.66899(14) 0.63322(12) 0.0419 1.0000 Uani . .
N4 N 0.55777(10) 0.79897(14) 0.56471(12) 0.0437 1.0000 Uani . .
F4 F 0.26830(10) 0.93636(13) 0.26624(9) 0.0723 1.0000 Uani . .
F3 F 0.26480(8) 0.38813(12) 0.61917(10) 0.0645 1.0000 Uani . .
P2 P 0.2500 0.7500 0.5000 0.0344 1.0000 Uani S .
F9 F 0.23963(7) 0.72558(11) 0.43043(8) 0.0504 1.0000 Uani . .
F11 F 0.31892(6) 0.73401(9) 0.51526(8) 0.0445 1.0000 Uani . .
F10 F 0.24102(6) 0.65709(9) 0.51630(8) 0.0439 1.0000 Uani . .
P1 P 0.5000 1.23450(6) 0.7500 0.0394 1.0000 Uani S T
F8 F 0.49119(8) 1.23331(13) 0.67867(9) 0.0626 1.0000 Uani . .
F6 F 0.56966(7) 1.23386(11) 0.76512(8) 0.0539 1.0000 Uani . .
F5 F 0.5000 1.33078(15) 0.7500 0.0819 1.0000 Uani S T
F7 F 0.5000 1.13756(14) 0.7500 0.0580 1.0000 Uani S T
H11 H 0.6036 0.8788 0.7000 0.1115 1.0000 Uiso R .
H12 H 0.6240 0.9037 0.7713 0.1120 1.0000 Uiso R .
H13 H 0.6034 0.8135 0.7509 0.1124 1.0000 Uiso R .
H31 H 0.7286 0.8982 0.8201 0.0611 1.0000 Uiso R .
H61 H 0.8014 0.9134 0.8978 0.0931 1.0000 Uiso R .
H71 H 0.8898 0.9548 0.9733 0.1085 1.0000 Uiso R .
H91 H 0.9852 0.8503 0.8831 0.0799 1.0000 Uiso R .
H101 H 0.9000 0.8146 0.8061 0.0795 1.0000 Uiso R .
H111 H 0.8275 0.7602 0.7483 0.0451 1.0000 Uiso R .
H141 H 0.8260 0.6599 0.6884 0.0485 1.0000 Uiso R .
H171 H 0.9030 0.6136 0.6667 0.0596 1.0000 Uiso R .
H181 H 0.9799 0.5219 0.6801 0.0696 1.0000 Uiso R .
H201 H 0.8698 0.3600 0.5720 0.0676 1.0000 Uiso R .
H211 H 0.7913 0.4490 0.5602 0.0581 1.0000 Uiso R .
H221 H 0.7350 0.5568 0.5277 0.0523 1.0000 Uiso R .
H241 H 0.6037 0.6269 0.5255 0.1006 1.0000 Uiso R .
H242 H 0.6265 0.6904 0.4876 0.1001 1.0000 Uiso R .
H243 H 0.6361 0.5954 0.4811 0.1003 1.0000 Uiso R .
H251 H 0.6396 0.6334 0.7384 0.0914 1.0000 Uiso R .
H252 H 0.6193 0.5409 0.7399 0.0911 1.0000 Uiso R .
H253 H 0.6480 0.5675 0.6908 0.0920 1.0000 Uiso R .
H271 H 0.5196 0.5172 0.7004 0.0540 1.0000 Uiso R .
H301 H 0.4517 0.4294 0.6737 0.0512 1.0000 Uiso R .
H311 H 0.3711 0.3502 0.6679 0.0588 1.0000 Uiso R .
H331 H 0.2656 0.5315 0.5800 0.0541 1.0000 Uiso R .
H341 H 0.3463 0.6118 0.5861 0.0539 1.0000 Uiso R .
H351 H 0.4204 0.6613 0.5667 0.0487 1.0000 Uiso R .
H381 H 0.4229 0.7516 0.4964 0.0452 1.0000 Uiso R .
H411 H 0.3466 0.8235 0.4448 0.0573 1.0000 Uiso R .
H421 H 0.2684 0.8577 0.3613 0.0584 1.0000 Uiso R .
H441 H 0.3735 0.9523 0.2760 0.0883 1.0000 Uiso R .
H451 H 0.4552 0.9109 0.3585 0.0751 1.0000 Uiso R .
H461 H 0.5160 0.9318 0.4569 0.0604 1.0000 Uiso R .
H481 H 0.6300 0.9223 0.5859 0.0999 1.0000 Uiso R .
H482 H 0.6149 0.9531 0.5174 0.0991 1.0000 Uiso R .
H483 H 0.6456 0.8698 0.5345 0.0987 1.0000 Uiso R .
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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 H11 . 107.3 no
C2 . C1 H12 . 112.2 no
H11 . C1 H12 . 110.4 no
C2 . C1 H13 . 109.3 no
H11 . C1 H13 . 108.8 no
H12 . C1 H13 . 108.8 no
C1 . C2 C3 . 121.8(3) yes
C1 . C2 N1 . 115.8(3) yes
C3 . C2 N1 . 122.4(3) yes
C2 . C3 C4 . 120.5(3) yes
C2 . C3 H31 . 119.0 no
C4 . C3 H31 . 120.4 no
C3 . C4 C5 . 122.5(3) yes
C3 . C4 C11 . 116.7(3) yes
C5 . C4 C11 . 120.9(3) yes
C4 . C5 C6 . 121.4(3) yes
C4 . C5 C10 . 121.2(3) yes
C6 . C5 C10 . 117.3(3) yes
C5 . C6 C7 . 119.3(4) yes
C5 . C6 H61 . 117.5 no
C7 . C6 H61 . 123.1 no
C6 . C7 C8 . 119.6(4) yes
C6 . C7 H71 . 120.0 no
C8 . C7 H71 . 120.3 no
C7 . C8 C9 . 122.6(4) yes
C7 . C8 F1 . 119.5(4) yes
C9 . C8 F1 . 117.8(4) yes
C8 . C9 C10 . 118.1(4) yes
C8 . C9 H91 . 118.8 no
C10 . C9 H91 . 123.0 no
C9 . C10 C5 . 123.0(3) yes
C9 . C10 H101 . 117.8 no
C5 . C10 H101 . 119.2 no
C4 . C11 C12 . 121.0(2) yes
C4 . C11 H111 . 119.9 no
C12 . C11 H111 . 119.1 no
C11 . C12 C13 . 122.8(2) yes
C11 . C12 N1 . 121.2(3) yes
C13 . C12 N1 . 116.0(3) yes
C12 . C13 C14 . 123.6(3) yes
C12 . C13 N2 . 115.0(2) yes
C14 . C13 N2 . 121.4(3) yes
C13 . C14 C15 . 120.9(3) yes
C13 . C14 H141 . 117.8 no
C15 . C14 H141 . 121.3 no
C14 . C15 C16 . 121.2(3) yes
C14 . C15 C22 . 117.1(3) yes
C16 . C15 C22 . 121.7(3) yes
C15 . C16 C17 . 121.0(2) yes
C15 . C16 C21 . 120.8(2) yes
C17 . C16 C21 . 118.1(3) yes
C16 . C17 C18 . 120.8(3) yes
C16 . C17 H171 . 119.3 no
C18 . C17 H171 . 119.9 no
C17 . C18 C19 . 119.0(3) yes
C17 . C18 H181 . 119.8 no
C19 . C18 H181 . 121.2 no
C18 . C19 C20 . 122.0(3) yes
C18 . C19 F2 . 118.0(3) yes
C20 . C19 F2 . 120.0(3) yes
C19 . C20 C21 . 119.6(3) yes
C19 . C20 H201 . 120.0 no
C21 . C20 H201 . 120.4 no
C16 . C21 C20 . 120.4(3) yes
C16 . C21 H211 . 119.5 no
C20 . C21 H211 . 120.1 no
C15 . C22 C23 . 120.1(3) yes
C15 . C22 H221 . 119.5 no
C23 . C22 H221 . 120.5 no
C22 . C23 C24 . 121.7(3) yes
C22 . C23 N2 . 121.6(3) yes
C24 . C23 N2 . 116.7(3) yes
C23 . C24 H241 . 107.4 no
C23 . C24 H242 . 110.3 no
H241 . C24 H242 . 109.6 no
C23 . C24 H243 . 108.2 no
H241 . C24 H243 . 109.6 no
H242 . C24 H243 . 111.7 no
C26 . C25 H251 . 107.9 no
C26 . C25 H252 . 107.0 no
H251 . C25 H252 . 111.0 no
C26 . C25 H253 . 109.8 no
H251 . C25 H253 . 111.6 no
H252 . C25 H253 . 109.5 no
C25 . C26 C27 . 121.4(3) yes
C25 . C26 N3 . 117.5(3) yes
C27 . C26 N3 . 121.0(3) yes
C26 . C27 C28 . 121.1(3) yes
C26 . C27 H271 . 119.9 no
C28 . C27 H271 . 119.0 no
C27 . C28 C29 . 121.8(2) yes
C27 . C28 C35 . 116.7(2) yes
C29 . C28 C35 . 121.5(2) yes
C28 . C29 C30 . 120.5(2) yes
C28 . C29 C34 . 121.5(2) yes
C30 . C29 C34 . 118.0(3) yes
C29 . C30 C31 . 121.5(3) yes
C29 . C30 H301 . 120.2 no
C31 . C30 H301 . 118.3 no
C30 . C31 C32 . 118.0(3) yes
C30 . C31 H311 . 120.8 no
C32 . C31 H311 . 121.2 no
C31 . C32 C33 . 122.9(3) yes
C31 . C32 F3 . 118.9(3) yes
C33 . C32 F3 . 118.2(3) yes
C32 . C33 C34 . 119.1(3) yes
C32 . C33 H331 . 121.0 no
C34 . C33 H331 . 119.9 no
C29 . C34 C33 . 120.5(3) yes
C29 . C34 H341 . 120.0 no
C33 . C34 H341 . 119.4 no
C28 . C35 C36 . 120.3(3) yes
C28 . C35 H351 . 118.8 no
C36 . C35 H351 . 120.9 no
C35 . C36 C37 . 123.0(2) yes
C35 . C36 N3 . 122.2(2) yes
C37 . C36 N3 . 114.8(2) yes
C36 . C37 C38 . 122.9(2) yes
C36 . C37 N4 . 115.0(2) yes
C38 . C37 N4 . 122.1(2) yes
C37 . C38 C39 . 120.0(2) yes
C37 . C38 H381 . 121.3 no
C39 . C38 H381 . 118.6 no
C38 . C39 C40 . 121.2(2) yes
C38 . C39 C46 . 116.8(3) yes
C40 . C39 C46 . 122.0(3) yes
C39 . C40 C41 . 121.2(3) yes
C39 . C40 C45 . 120.5(3) yes
C41 . C40 C45 . 118.3(3) yes
C40 . C41 C42 . 121.2(3) yes
C40 . C41 H411 . 119.9 no
C42 . C41 H411 . 118.8 no
C41 . C42 C43 . 118.7(3) yes
C41 . C42 H421 . 119.0 no
C43 . C42 H421 . 122.4 no
C42 . C43 C44 . 122.3(3) yes
C42 . C43 F4 . 118.9(3) yes
C44 . C43 F4 . 118.7(3) yes
C43 . C44 C45 . 118.1(3) yes
C43 . C44 H441 . 117.9 no
C45 . C44 H441 . 124.0 no
C40 . C45 C44 . 121.0(3) yes
C40 . C45 H451 . 119.7 no
C44 . C45 H451 . 119.3 no
C39 . C46 C47 . 121.0(3) yes
C39 . C46 H461 . 119.7 no
C47 . C46 H461 . 119.2 no
C46 . C47 C48 . 121.4(3) yes
C46 . C47 N4 . 121.9(3) yes
C48 . C47 N4 . 116.6(3) yes
C47 . C48 H481 . 109.1 no
C47 . C48 H482 . 111.2 no
H481 . C48 H482 . 110.4 no
C47 . C48 H483 . 108.3 no
H481 . C48 H483 . 111.4 no
H482 . C48 H483 . 106.4 no
N2 . Cu1 N1 . 82.13(9) yes
N2 . Cu1 N3 . 117.02(9) yes
N1 . Cu1 N3 . 123.42(10) yes
N2 . Cu1 N4 . 123.20(10) yes
N1 . Cu1 N4 . 133.76(10) yes
N3 . Cu1 N4 . 81.89(9) yes
C13 . N2 C23 . 118.8(2) yes
C13 . N2 Cu1 . 112.23(18) yes
C23 . N2 Cu1 . 127.74(18) yes
C12 . N1 C2 . 118.2(3) yes
C12 . N1 Cu1 . 113.35(19) yes
C2 . N1 Cu1 . 128.41(19) yes
C26 . N3 C36 . 118.8(2) yes
C26 . N3 Cu1 . 127.44(19) yes
C36 . N3 Cu1 . 113.74(18) yes
C37 . N4 C47 . 118.0(2) yes
C37 . N4 Cu1 . 113.90(18) yes
C47 . N4 Cu1 . 127.28(19) yes
F11 4_566 P2 F10 4_566 90.14(8) yes
F11 4_566 P2 F9 4_566 90.10(9) yes
F10 4_566 P2 F9 4_566 90.41(9) yes
F11 4_566 P2 F9 . 89.90(9) yes
F10 4_566 P2 F9 . 89.59(9) yes
F9 4_566 P2 F9 . 179.993 yes
F11 4_566 P2 F11 . 179.993 yes
F10 4_566 P2 F11 . 89.86(8) yes
F9 4_566 P2 F11 . 89.90(9) yes
F9 . P2 F11 . 90.10(9) yes
F11 4_566 P2 F10 . 89.86(8) yes
F10 4_566 P2 F10 . 179.993 yes
F9 4_566 P2 F10 . 89.59(9) yes
F9 . P2 F10 . 90.41(9) yes
F11 . P2 F10 . 90.14(8) yes
F6 5_656 P1 F8 5_656 90.72(10) yes
F6 5_656 P1 F8 . 89.27(10) yes
F8 5_656 P1 F8 . 178.60(17) yes
F6 5_656 P1 F6 . 179.25(15) yes
F8 5_656 P1 F6 . 89.27(10) yes
F8 . P1 F6 . 90.72(10) yes
F6 5_656 P1 F5 . 90.37(7) yes
F8 5_656 P1 F5 . 90.70(9) yes
F8 . P1 F5 . 90.70(9) yes
F6 . P1 F5 . 90.37(7) yes
F6 5_656 P1 F7 . 89.63(7) yes
F8 5_656 P1 F7 . 89.30(9) yes
F8 . P1 F7 . 89.30(9) yes
F6 . P1 F7 . 89.63(7) yes
F5 . P1 F7 . 179.993 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.516(4) yes
C1 H11 . 0.984 no
C1 H12 . 0.976 no
C1 H13 . 0.970 no
C2 C3 . 1.379(5) yes
C2 N1 . 1.347(4) yes
C3 C4 . 1.386(4) yes
C3 H31 . 0.937 no
C4 C5 . 1.492(4) yes
C4 C11 . 1.391(4) yes
C5 C6 . 1.404(5) yes
C5 C10 . 1.377(5) yes
C6 C7 . 1.410(6) yes
C6 H61 . 0.956 no
C7 C8 . 1.351(6) yes
C7 H71 . 0.907 no
C8 C9 . 1.348(5) yes
C8 F1 . 1.366(4) yes
C9 C10 . 1.380(5) yes
C9 H91 . 0.953 no
C10 H101 . 0.920 no
C11 C12 . 1.387(4) yes
C11 H111 . 0.928 no
C12 C13 . 1.480(4) yes
C12 N1 . 1.357(3) yes
C13 C14 . 1.380(4) yes
C13 N2 . 1.353(4) yes
C14 C15 . 1.384(4) yes
C14 H141 . 0.954 no
C15 C16 . 1.491(4) yes
C15 C22 . 1.389(4) yes
C16 C17 . 1.401(4) yes
C16 C21 . 1.393(4) yes
C17 C18 . 1.388(4) yes
C17 H171 . 0.944 no
C18 C19 . 1.361(5) yes
C18 H181 . 0.954 no
C19 C20 . 1.363(5) yes
C19 F2 . 1.357(4) yes
C20 C21 . 1.387(4) yes
C20 H201 . 0.940 no
C21 H211 . 0.956 no
C22 C23 . 1.395(4) yes
C22 H221 . 0.933 no
C23 C24 . 1.501(4) yes
C23 N2 . 1.343(4) yes
C24 H241 . 0.952 no
C24 H242 . 0.962 no
C24 H243 . 0.956 no
C25 C26 . 1.495(4) yes
C25 H251 . 0.976 no
C25 H252 . 0.961 no
C25 H253 . 0.954 no
C26 C27 . 1.392(4) yes
C26 N3 . 1.355(4) yes
C27 C28 . 1.391(4) yes
C27 H271 . 0.943 no
C28 C29 . 1.494(4) yes
C28 C35 . 1.400(4) yes
C29 C30 . 1.392(4) yes
C29 C34 . 1.400(4) yes
C30 C31 . 1.390(4) yes
C30 H301 . 0.936 no
C31 C32 . 1.369(4) yes
C31 H311 . 0.932 no
C32 C33 . 1.357(4) yes
C32 F3 . 1.355(3) yes
C33 C34 . 1.389(4) yes
C33 H331 . 0.950 no
C34 H341 . 0.933 no
C35 C36 . 1.382(4) yes
C35 H351 . 0.941 no
C36 C37 . 1.492(4) yes
C36 N3 . 1.350(4) yes
C37 C38 . 1.386(4) yes
C37 N4 . 1.360(3) yes
C38 C39 . 1.401(4) yes
C38 H381 . 0.925 no
C39 C40 . 1.499(4) yes
C39 C46 . 1.382(4) yes
C40 C41 . 1.376(4) yes
C40 C45 . 1.393(4) yes
C41 C42 . 1.391(4) yes
C41 H411 . 0.952 no
C42 C43 . 1.352(5) yes
C42 H421 . 0.927 no
C43 C44 . 1.382(5) yes
C43 F4 . 1.358(4) yes
C44 C45 . 1.385(5) yes
C44 H441 . 0.932 no
C45 H451 . 0.942 no
C46 C47 . 1.385(4) yes
C46 H461 . 0.928 no
C47 C48 . 1.501(4) yes
C47 N4 . 1.348(4) yes
C48 H481 . 0.970 no
C48 H482 . 0.959 no
C48 H483 . 0.967 no
Cu1 N2 . 2.044(2) yes
Cu1 N1 . 2.001(2) yes
Cu1 N3 . 2.027(2) yes
Cu1 N4 . 2.000(2) yes
P2 F11 4_566 1.6133(15) yes
P2 F10 4_566 1.5976(15) yes
P2 F9 4_566 1.5915(17) yes
P2 F9 . 1.5915(17) yes
P2 F11 . 1.6133(15) yes
P2 F10 . 1.5976(15) yes
P1 F6 5_656 1.6099(16) yes
P1 F8 5_656 1.5874(19) yes
P1 F8 . 1.5874(19) yes
P1 F6 . 1.6099(16) yes
P1 F5 . 1.576(3) yes
P1 F7 . 1.587(2) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-3 5 9 x
-3 3 3 x
-10 2 1 x
1 3 5 x
-4 4 3 x
-6 4 1 x
1 7 1 x
-6 4 2 x
2 4 3 x
7 1 2 x
4 4 0 x
-3 3 5 x
-4 2 8 x
-9 3 4 x
8 0 0 x
-8 4 1 x
-14 0 6 x
-2 6 10 x
2 4 0 x
3 5 7 x
4 0 0 x
-14 2 9 x
