#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:49:41 +0200 (mar 06 de oct de 2020) $
#$Revision: 258139 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/07/7240743.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_7240743
loop_
_publ_author_name
'Keller, Sarah'
'Prescimone, Alessandro'
'La Placa, Maria-Grazia'
'Junquera-Hernández, José M.'
'Bolink, Henk J.'
'Constable, Edwin C.'
'Sessolo, Michele'
'Ortí, Enrique'
'Housecroft, Catherine E.'
_publ_section_title
;
 The shiny side of copper: bringing copper(i) light-emitting
 electrochemical cells closer to application
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22631
_journal_page_last               22644
_journal_paper_doi               10.1039/D0RA03824E
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         'C53 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C53 H44 Cu F6 N2 O P3'
_chemical_formula_weight         995.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-01-19
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.185(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5631(8)
_cell_length_b                   21.3906(16)
_cell_length_c                   20.2696(15)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      5
_cell_volume                     4572.9(6)
_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 0.968
_diffrn_measured_fraction_theta_max 0.934
_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  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31841
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         69.921
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0010267
_refine_ls_shift/su_mean         0.0000413
_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: 
 4.55 6.72 3.08 0.802 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1019
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1019
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7552
_reflns_number_total             8090
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0471
_oxford_refine_ls_scale          0.077296(15)
_oxford_reflns_number_all        8048
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SK155_123K_0m in P2(1)/n'
_cod_data_source_file            d0ra03824e2.cif
_cod_data_source_block           SK155_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240738--7240744.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C53 H44 Cu1 F6 N2 O1 P3'
_cod_database_code               7240743
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.10608(3) 0.745811(15) 0.494999(16) 0.0183 1.0000 Uani . . . . . .
P1 P 0.28004(5) 0.78755(3) 0.44859(3) 0.0189 1.0000 Uani . . . . . .
P2 P 0.15829(5) 0.66938(3) 0.56854(3) 0.0179 1.0000 Uani . . . . . .
P3 P 0.24338(7) 0.96866(3) 0.70378(3) 0.0302 1.0000 Uani . . . . . .
F1 F 0.2154(2) 1.04134(8) 0.70768(9) 0.0530 1.0000 Uani . . . . . .
F2 F 0.09390(17) 0.95467(9) 0.70413(9) 0.0493 1.0000 Uani . . . . . .
F3 F 0.26959(19) 0.89521(8) 0.69983(9) 0.0490 1.0000 Uani . . . . . .
F4 F 0.23111(16) 0.97104(8) 0.62469(8) 0.0404 1.0000 Uani . . . . . .
F5 F 0.2541(2) 0.96542(9) 0.78263(8) 0.0539 1.0000 Uani . . . . . .
F6 F 0.39122(17) 0.98211(10) 0.70224(10) 0.0585 1.0000 Uani . . . . . .
O1 O 0.34238(14) 0.65794(7) 0.46909(7) 0.0188 1.0000 Uani . . . . . .
N1 N -0.0540(2) 0.72892(10) 0.42849(10) 0.0311 1.0000 Uani . . . . . .
N2 N -0.0029(2) 0.82295(10) 0.51572(11) 0.0299 1.0000 Uani . . . . . .
C3 C 0.0320(2) 0.64625(11) 0.62206(11) 0.0213 1.0000 Uani . . . . . .
C4 C -0.0897(2) 0.66837(11) 0.60623(12) 0.0229 1.0000 Uani . . . . . .
C5 C -0.1890(2) 0.65448(11) 0.64659(13) 0.0276 1.0000 Uani . . . . . .
C6 C -0.1660(2) 0.61827(11) 0.70220(12) 0.0255 1.0000 Uani . . . . . .
C7 C -0.0453(3) 0.59573(12) 0.71824(13) 0.0303 1.0000 Uani . . . . . .
C8 C 0.0539(2) 0.61015(13) 0.67845(12) 0.0297 1.0000 Uani . . . . . .
C9 C 0.2022(2) 0.59626(10) 0.52850(11) 0.0197 1.0000 Uani . . . . . .
C10 C 0.2879(2) 0.59982(10) 0.47866(11) 0.0186 1.0000 Uani . . . . . .
C12 C 0.3607(2) 0.67319(11) 0.40354(11) 0.0190 1.0000 Uani . . . . . .
C13 C 0.3948(2) 0.62707(11) 0.35966(11) 0.0211 1.0000 Uani . . . . . .
C14 C 0.4137(2) 0.56073(11) 0.38596(11) 0.0218 1.0000 Uani . . . . . .
C15 C 0.3159(2) 0.55027(11) 0.43779(11) 0.0204 1.0000 Uani . . . . . .
C16 C 0.2538(2) 0.49383(11) 0.44806(12) 0.0240 1.0000 Uani . . . . . .
C17 C 0.1713(2) 0.48790(11) 0.49846(12) 0.0241 1.0000 Uani . . . . . .
C18 C 0.1454(2) 0.53822(11) 0.53864(11) 0.0222 1.0000 Uani . . . . . .
C19 C 0.4024(3) 0.51157(11) 0.33124(12) 0.0292 1.0000 Uani . . . . . .
C20 C 0.5478(2) 0.55650(12) 0.42052(13) 0.0264 1.0000 Uani . . . . . .
C21 C 0.4104(2) 0.64579(11) 0.29437(12) 0.0253 1.0000 Uani . . . . . .
C22 C 0.3927(2) 0.70800(12) 0.27563(12) 0.0270 1.0000 Uani . . . . . .
C23 C 0.3590(2) 0.75278(11) 0.32110(12) 0.0237 1.0000 Uani . . . . . .
C24 C 0.3421(2) 0.73556(11) 0.38653(11) 0.0205 1.0000 Uani . . . . . .
C26 C 0.2564(2) 0.86188(11) 0.40472(11) 0.0223 1.0000 Uani . . . . . .
C27 C 0.3513(3) 0.90655(11) 0.40056(13) 0.0277 1.0000 Uani . . . . . .
C28 C 0.3258(3) 0.96341(12) 0.36922(13) 0.0340 1.0000 Uani . . . . . .
C29 C 0.2049(3) 0.97582(12) 0.34231(12) 0.0345 1.0000 Uani . . . . . .
C30 C 0.1101(3) 0.93155(13) 0.34526(12) 0.0328 1.0000 Uani . . . . . .
C31 C 0.1357(2) 0.87461(12) 0.37619(11) 0.0254 1.0000 Uani . . . . . .
C32 C 0.4164(2) 0.80493(11) 0.50561(11) 0.0214 1.0000 Uani . . . . . .
C33 C 0.5272(2) 0.76967(11) 0.50874(12) 0.0243 1.0000 Uani . . . . . .
C34 C 0.6255(2) 0.78439(13) 0.55424(13) 0.0309 1.0000 Uani . . . . . .
C35 C 0.6148(3) 0.83440(14) 0.59708(14) 0.0351 1.0000 Uani . . . . . .
C36 C 0.5050(3) 0.86955(13) 0.59432(13) 0.0348 1.0000 Uani . . . . . .
C37 C 0.4061(2) 0.85474(12) 0.54910(13) 0.0288 1.0000 Uani . . . . . .
C38 C 0.2918(2) 0.68381(11) 0.62790(11) 0.0196 1.0000 Uani . . . . . .
C39 C 0.3735(2) 0.63647(11) 0.65120(12) 0.0244 1.0000 Uani . . . . . .
C40 C 0.4688(2) 0.64993(12) 0.69882(13) 0.0284 1.0000 Uani . . . . . .
C41 C 0.4847(2) 0.71010(12) 0.72313(12) 0.0280 1.0000 Uani . . . . . .
C42 C 0.4043(3) 0.75723(12) 0.69990(12) 0.0287 1.0000 Uani . . . . . .
C43 C 0.3079(2) 0.74392(11) 0.65264(12) 0.0249 1.0000 Uani . . . . . .
C45 C -0.1347(2) 0.78104(13) 0.42903(12) 0.0273 1.0000 Uani . . . . . .
C46 C -0.1028(3) 0.83027(12) 0.47346(13) 0.0306 1.0000 Uani . . . . . .
C48 C 0.0299(2) 0.87141(12) 0.55810(14) 0.0318 1.0000 Uani . . . . . .
C49 C -0.0368(3) 0.92706(14) 0.55588(15) 0.0401 1.0000 Uani . . . . . .
C50 C -0.1399(3) 0.93357(14) 0.51111(15) 0.0380 1.0000 Uani . . . . . .
C51 C -0.1782(3) 0.88611(13) 0.46972(14) 0.0341 1.0000 Uani . . . . . .
C52 C -0.2830(3) 0.88964(13) 0.42456(15) 0.0388 1.0000 Uani . . . . . .
C53 C -0.3178(3) 0.83963(14) 0.38312(15) 0.0384 1.0000 Uani . . . . . .
C54 C -0.2452(3) 0.78445(14) 0.38589(13) 0.0344 1.0000 Uani . . . . . .
C55 C -0.2751(3) 0.73274(15) 0.34584(14) 0.0414 1.0000 Uani . . . . . .
C56 C -0.1979(3) 0.68072(15) 0.34734(14) 0.0383 1.0000 Uani . . . . . .
C57 C -0.0853(3) 0.68160(13) 0.38883(13) 0.0334 1.0000 Uani . . . . . .
C58 C 0.0047(3) 0.62950(14) 0.38629(14) 0.0383 1.0000 Uani . . . . . .
C59 C 0.0635(3) 0.62179(16) 0.31949(16) 0.0470 1.0000 Uani . . . . . .
H41 H -0.1051 0.6932 0.5678 0.0296 1.0000 Uiso R . . . . .
H51 H -0.2720 0.6699 0.6359 0.0350 1.0000 Uiso R . . . . .
H61 H -0.2335 0.6085 0.7296 0.0324 1.0000 Uiso R . . . . .
H71 H -0.0302 0.5704 0.7563 0.0361 1.0000 Uiso R . . . . .
H81 H 0.1372 0.5956 0.6898 0.0368 1.0000 Uiso R . . . . .
H161 H 0.2686 0.4592 0.4201 0.0292 1.0000 Uiso R . . . . .
H171 H 0.1318 0.4488 0.5057 0.0304 1.0000 Uiso R . . . . .
H181 H 0.0892 0.5334 0.5733 0.0280 1.0000 Uiso R . . . . .
H191 H 0.4152 0.4712 0.3499 0.0365 1.0000 Uiso R . . . . .
H192 H 0.4641 0.5191 0.2999 0.0365 1.0000 Uiso R . . . . .
H193 H 0.3200 0.5138 0.3100 0.0365 1.0000 Uiso R . . . . .
H201 H 0.5618 0.5154 0.4372 0.0328 1.0000 Uiso R . . . . .
H202 H 0.5537 0.5856 0.4560 0.0328 1.0000 Uiso R . . . . .
H203 H 0.6099 0.5661 0.3899 0.0328 1.0000 Uiso R . . . . .
H211 H 0.4330 0.6157 0.2626 0.0329 1.0000 Uiso R . . . . .
H221 H 0.4049 0.7199 0.2313 0.0320 1.0000 Uiso R . . . . .
H231 H 0.3467 0.7950 0.3077 0.0290 1.0000 Uiso R . . . . .
H271 H 0.4340 0.8980 0.4191 0.0350 1.0000 Uiso R . . . . .
H281 H 0.3910 0.9937 0.3663 0.0425 1.0000 Uiso R . . . . .
H291 H 0.1871 1.0150 0.3218 0.0427 1.0000 Uiso R . . . . .
H301 H 0.0277 0.9401 0.3262 0.0395 1.0000 Uiso R . . . . .
H311 H 0.0711 0.8439 0.3779 0.0322 1.0000 Uiso R . . . . .
H331 H 0.5349 0.7355 0.4793 0.0296 1.0000 Uiso R . . . . .
H341 H 0.7009 0.7600 0.5559 0.0378 1.0000 Uiso R . . . . .
H351 H 0.6822 0.8443 0.6283 0.0443 1.0000 Uiso R . . . . .
H361 H 0.4970 0.9042 0.6231 0.0414 1.0000 Uiso R . . . . .
H371 H 0.3304 0.8788 0.5475 0.0365 1.0000 Uiso R . . . . .
H391 H 0.3634 0.5951 0.6346 0.0310 1.0000 Uiso R . . . . .
H401 H 0.5236 0.6175 0.7149 0.0353 1.0000 Uiso R . . . . .
H411 H 0.5511 0.7191 0.7553 0.0342 1.0000 Uiso R . . . . .
H421 H 0.4147 0.7985 0.7165 0.0354 1.0000 Uiso R . . . . .
H431 H 0.2523 0.7762 0.6369 0.0308 1.0000 Uiso R . . . . .
H481 H 0.0996 0.8664 0.5893 0.0410 1.0000 Uiso R . . . . .
H491 H -0.0125 0.9604 0.5848 0.0504 1.0000 Uiso R . . . . .
H501 H -0.1852 0.9720 0.5089 0.0445 1.0000 Uiso R . . . . .
H521 H -0.3317 0.9270 0.4221 0.0476 1.0000 Uiso R . . . . .
H531 H -0.3899 0.8427 0.3531 0.0482 1.0000 Uiso R . . . . .
H551 H -0.3497 0.7338 0.3174 0.0522 1.0000 Uiso R . . . . .
H561 H -0.2189 0.6450 0.3211 0.0495 1.0000 Uiso R . . . . .
H581 H 0.0718 0.6367 0.4186 0.0474 1.0000 Uiso R . . . . .
H582 H -0.0385 0.5921 0.3966 0.0474 1.0000 Uiso R . . . . .
H591 H 0.1206 0.5874 0.3213 0.0641 1.0000 Uiso R . . . . .
H592 H 0.1078 0.6587 0.3087 0.0641 1.0000 Uiso R . . . . .
H593 H -0.0025 0.6141 0.2867 0.0641 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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Cu1 . P2 . 112.38(2) yes
P1 . Cu1 . N1 . 115.60(6) yes
P2 . Cu1 . N1 . 116.74(6) yes
P1 . Cu1 . N2 . 103.92(6) yes
P2 . Cu1 . N2 . 124.15(6) yes
N1 . Cu1 . N2 . 80.39(9) yes
Cu1 . P1 . C24 . 111.84(8) yes
Cu1 . P1 . C26 . 116.53(8) yes
C24 . P1 . C26 . 103.80(10) yes
Cu1 . P1 . C32 . 116.10(7) yes
C24 . P1 . C32 . 104.93(10) yes
C26 . P1 . C32 . 102.18(11) yes
Cu1 . P2 . C3 . 115.25(8) yes
Cu1 . P2 . C9 . 112.56(7) yes
C3 . P2 . C9 . 104.00(10) yes
Cu1 . P2 . C38 . 117.57(8) yes
C3 . P2 . C38 . 102.48(10) yes
C9 . P2 . C38 . 103.33(10) yes
F1 . P3 . F2 . 89.80(11) yes
F1 . P3 . F3 . 179.23(12) yes
F2 . P3 . F3 . 89.44(10) yes
F1 . P3 . F4 . 90.79(10) yes
F2 . P3 . F4 . 89.16(10) yes
F3 . P3 . F4 . 89.18(9) yes
F1 . P3 . F5 . 89.76(10) yes
F2 . P3 . F5 . 90.16(11) yes
F3 . P3 . F5 . 90.26(10) yes
F4 . P3 . F5 . 179.13(11) yes
F1 . P3 . F6 . 90.54(12) yes
F2 . P3 . F6 . 179.08(11) yes
F3 . P3 . F6 . 90.22(11) yes
F4 . P3 . F6 . 89.97(10) yes
F5 . P3 . F6 . 90.70(11) yes
C10 . O1 . C12 . 115.09(17) yes
Cu1 . N1 . C45 . 108.72(16) yes
Cu1 . N1 . C57 . 132.5(2) yes
C45 . N1 . C57 . 118.7(2) yes
Cu1 . N2 . C46 . 113.17(18) yes
Cu1 . N2 . C48 . 127.09(18) yes
C46 . N2 . C48 . 118.4(2) yes
P2 . C3 . C4 . 117.73(17) yes
P2 . C3 . C8 . 122.95(18) yes
C4 . C3 . C8 . 119.3(2) yes
C3 . C4 . C5 . 120.5(2) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 119.6(2) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 120.4(2) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.8 no
C6 . C7 . C8 . 120.0(2) yes
C6 . C7 . H71 . 120.0 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C3 . 120.3(2) yes
C7 . C8 . H81 . 120.3 no
C3 . C8 . H81 . 119.4 no
P2 . C9 . C10 . 117.64(17) yes
P2 . C9 . C18 . 124.84(18) yes
C10 . C9 . C18 . 117.1(2) yes
C9 . C10 . O1 . 116.16(19) yes
C9 . C10 . C15 . 124.0(2) yes
O1 . C10 . C15 . 119.8(2) yes
O1 . C12 . C13 . 120.0(2) yes
O1 . C12 . C24 . 115.88(19) yes
C13 . C12 . C24 . 124.1(2) yes
C12 . C13 . C14 . 118.1(2) yes
C12 . C13 . C21 . 116.8(2) yes
C14 . C13 . C21 . 125.2(2) yes
C13 . C14 . C15 . 107.20(18) yes
C13 . C14 . C19 . 112.53(19) yes
C15 . C14 . C19 . 111.67(19) yes
C13 . C14 . C20 . 108.14(18) yes
C15 . C14 . C20 . 108.45(19) yes
C19 . C14 . C20 . 108.7(2) yes
C14 . C15 . C10 . 118.2(2) yes
C14 . C15 . C16 . 124.7(2) yes
C10 . C15 . C16 . 117.0(2) yes
C15 . C16 . C17 . 120.6(2) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 121.0(2) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.3 no
C9 . C18 . C17 . 120.2(2) yes
C9 . C18 . H181 . 119.7 no
C17 . C18 . H181 . 120.1 no
C14 . C19 . H191 . 109.5 no
C14 . C19 . H192 . 109.9 no
H191 . C19 . H192 . 109.5 no
C14 . C19 . H193 . 109.0 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C14 . C20 . H201 . 109.6 no
C14 . C20 . H202 . 108.9 no
H201 . C20 . H202 . 109.5 no
C14 . C20 . H203 . 109.9 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C13 . C21 . C22 . 120.6(2) yes
C13 . C21 . H211 . 119.5 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 120.9(2) yes
C21 . C22 . H221 . 119.4 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 119.9(2) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.0 no
P1 . C24 . C23 . 124.20(18) yes
P1 . C24 . C12 . 117.70(17) yes
C23 . C24 . C12 . 117.7(2) yes
P1 . C26 . C27 . 123.14(19) yes
P1 . C26 . C31 . 117.82(18) yes
C27 . C26 . C31 . 119.0(2) yes
C26 . C27 . C28 . 120.4(2) yes
C26 . C27 . H271 . 119.6 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 119.9(3) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 120.4(2) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.8(3) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.1 no
C26 . C31 . C30 . 120.5(2) yes
C26 . C31 . H311 . 119.4 no
C30 . C31 . H311 . 120.1 no
P1 . C32 . C33 . 123.25(18) yes
P1 . C32 . C37 . 117.92(18) yes
C33 . C32 . C37 . 118.8(2) yes
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 119.3 no
C34 . C33 . H331 . 120.4 no
C33 . C34 . C35 . 120.5(2) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.5(2) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 120.1 no
C35 . C36 . C37 . 120.2(3) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 119.7 no
C32 . C37 . C36 . 120.7(2) yes
C32 . C37 . H371 . 119.2 no
C36 . C37 . H371 . 120.1 no
P2 . C38 . C39 . 122.68(18) yes
P2 . C38 . C43 . 117.96(17) yes
C39 . C38 . C43 . 119.3(2) yes
C38 . C39 . C40 . 119.8(2) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 120.7(2) yes
C39 . C40 . H401 . 119.5 no
C41 . C40 . H401 . 119.8 no
C40 . C41 . C42 . 119.7(2) yes
C40 . C41 . H411 . 120.2 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 119.9(2) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C38 . 120.7(2) yes
C42 . C43 . H431 . 119.9 no
C38 . C43 . H431 . 119.4 no
N1 . C45 . C46 . 118.2(2) yes
N1 . C45 . C54 . 121.0(2) yes
C46 . C45 . C54 . 120.8(2) yes
C45 . C46 . N2 . 118.4(2) yes
C45 . C46 . C51 . 118.3(2) yes
N2 . C46 . C51 . 123.4(2) yes
N2 . C48 . C49 . 121.1(3) yes
N2 . C48 . H481 . 119.3 no
C49 . C48 . H481 . 119.6 no
C48 . C49 . C50 . 119.2(3) yes
C48 . C49 . H491 . 120.5 no
C50 . C49 . H491 . 120.3 no
C49 . C50 . C51 . 121.6(3) yes
C49 . C50 . H501 . 119.5 no
C51 . C50 . H501 . 118.9 no
C46 . C51 . C50 . 116.2(3) yes
C46 . C51 . C52 . 119.8(3) yes
C50 . C51 . C52 . 124.0(3) yes
C51 . C52 . C53 . 121.6(3) yes
C51 . C52 . H521 . 119.1 no
C53 . C52 . H521 . 119.3 no
C52 . C53 . C54 . 119.6(3) yes
C52 . C53 . H531 . 120.5 no
C54 . C53 . H531 . 119.9 no
C45 . C54 . C53 . 119.7(3) yes
C45 . C54 . C55 . 117.9(3) yes
C53 . C54 . C55 . 122.4(3) yes
C54 . C55 . C56 . 120.7(3) yes
C54 . C55 . H551 . 119.1 no
C56 . C55 . H551 . 120.2 no
C55 . C56 . C57 . 118.6(3) yes
C55 . C56 . H561 . 121.2 no
C57 . C56 . H561 . 120.3 no
C56 . C57 . N1 . 122.9(3) yes
C56 . C57 . C58 . 119.5(3) yes
N1 . C57 . C58 . 117.5(3) yes
C57 . C58 . C59 . 114.1(2) yes
C57 . C58 . H581 . 108.2 no
C59 . C58 . H581 . 107.6 no
C57 . C58 . H582 . 108.2 no
C59 . C58 . H582 . 109.1 no
H581 . C58 . H582 . 109.5 no
C58 . C59 . H591 . 109.7 no
C58 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 108.6 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P1 . 2.2915(6) yes
Cu1 . P2 . 2.2600(6) yes
Cu1 . N1 . 2.134(2) yes
Cu1 . N2 . 2.068(2) yes
P1 . C24 . 1.828(2) yes
P1 . C26 . 1.832(2) yes
P1 . C32 . 1.834(2) yes
P2 . C3 . 1.834(2) yes
P2 . C9 . 1.833(2) yes
P2 . C38 . 1.829(2) yes
P3 . F1 . 1.5853(17) yes
P3 . F2 . 1.6074(19) yes
P3 . F3 . 1.5981(17) yes
P3 . F4 . 1.6021(17) yes
P3 . F5 . 1.5975(18) yes
P3 . F6 . 1.5900(19) yes
O1 . C10 . 1.388(3) yes
O1 . C12 . 1.392(3) yes
N1 . C45 . 1.404(4) yes
N1 . C57 . 1.323(3) yes
N2 . C46 . 1.331(4) yes
N2 . C48 . 1.378(4) yes
C3 . C4 . 1.391(3) yes
C3 . C8 . 1.388(3) yes
C4 . C5 . 1.397(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.378(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.385(4) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.392(4) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.396(3) yes
C9 . C18 . 1.399(3) yes
C10 . C15 . 1.387(3) yes
C12 . C13 . 1.389(3) yes
C12 . C24 . 1.389(3) yes
C13 . C14 . 1.525(3) yes
C13 . C21 . 1.401(3) yes
C14 . C15 . 1.530(3) yes
C14 . C19 . 1.528(3) yes
C14 . C20 . 1.548(3) yes
C15 . C16 . 1.395(3) yes
C16 . C17 . 1.385(3) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.386(3) yes
C17 . H171 . 0.950 no
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . C22 . 1.394(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.389(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.397(3) yes
C23 . H231 . 0.950 no
C26 . C27 . 1.391(3) yes
C26 . C31 . 1.397(3) yes
C27 . C28 . 1.392(4) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.385(4) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.382(4) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.390(4) yes
C30 . H301 . 0.950 no
C31 . H311 . 0.950 no
C32 . C33 . 1.391(3) yes
C32 . C37 . 1.391(3) yes
C33 . C34 . 1.386(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.386(4) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.381(4) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.388(4) yes
C36 . H361 . 0.950 no
C37 . H371 . 0.950 no
C38 . C39 . 1.396(3) yes
C38 . C43 . 1.387(3) yes
C39 . C40 . 1.385(3) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.385(4) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.384(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.388(4) yes
C42 . H421 . 0.950 no
C43 . H431 . 0.950 no
C45 . C46 . 1.414(4) yes
C45 . C54 . 1.421(4) yes
C46 . C51 . 1.436(4) yes
C48 . C49 . 1.383(4) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.386(4) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.364(4) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.399(4) yes
C52 . C53 . 1.397(4) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.407(4) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.398(4) yes
C55 . C56 . 1.379(5) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.418(4) yes
C56 . H561 . 0.950 no
C57 . C58 . 1.468(4) yes
C58 . C59 . 1.530(4) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 4 x .
0 7 6 x .
2 3 7 x .
4 1 4 x .
