#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/64/4336477.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_4336477
loop_
_publ_author_name
'Adrien Kaeser'
'Meera Mohankumar'
'John Mohanraj'
'Filippo Monti'
'Michel Holler'
'Juan-José Cid'
'Omar Moudam'
'Iwona Nierengarten'
'Lydia Karmazin-Brelot'
'Carine Duhayon'
'Béatrice Delavaux-Nicot'
'Nicola Armaroli'
'Jean-François Nierengarten'
_publ_contact_author_address
; 
Laboratoire de Chimie des Matériaux Moléculaires, 
Université de Strasbourg et CNRS (UMR 7509), 
25 rue Becquerel, 67087 Strasbourg Cedex 2, France
;
_publ_contact_author_email       nierengarten@unistra.fr
_publ_contact_author_name        'Jean-Francois Nierengarten'
_publ_contact_author_phone       '+33 (0)3 68 85 27 63'
_publ_section_title
;
 Heteroleptic Copper(I) Complexes Prepared from Phenanthroline and
 Bis-Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12140
_journal_page_last               12151
_journal_paper_doi               10.1021/ic4020042
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H56 Cu O2 P4, B F4'
_chemical_formula_sum            'C72 H56 B Cu F4 O2 P4'
_chemical_formula_weight         1227.48
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-09-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0837(6)
_cell_length_b                   24.4373(7)
_cell_length_c                   24.7392(8)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    180
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     12141.8(6)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116293
_diffrn_reflns_theta_full        29.082
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         2.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000370
_refine_ls_structure_factor_coef F
_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: 
 8.06 -1.62 6.05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0761
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                6792
_reflns_number_total             16153
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ic4020042_si_004.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C72 H56 B1 Cu1 F4 O2 P4'
_cod_database_code               4336477
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
Cu1 Cu 0.21830(3) 0.36861(3) 0.06069(3) 0.0221 1.0000 Uani . .
P1 P 0.32095(6) 0.40763(6) 0.05712(6) 0.0254 1.0000 Uani . .
P2 P 0.13425(6) 0.42612(5) 0.03910(6) 0.0199 1.0000 Uani . .
P3 P 0.20513(6) 0.27665(5) 0.06001(6) 0.0214 1.0000 Uani . .
P4 P 0.22748(7) 0.40814(6) 0.21568(6) 0.0265 1.0000 Uani . .
C1 C 0.3881(4) 0.3621(3) 0.0751(3) 0.0495 1.0000 Uani . .
C2 C 0.3830(4) 0.3356(3) 0.1242(3) 0.0495 1.0000 Uani . .
C3 C 0.4331(4) 0.3003(3) 0.1411(3) 0.0495 1.0000 Uani . .
C4 C 0.4873(4) 0.2920(3) 0.1088(3) 0.0495 1.0000 Uani . .
C5 C 0.4931(4) 0.3182(3) 0.0605(3) 0.0495 1.0000 Uani . .
C6 C 0.4429(4) 0.3532(3) 0.0427(3) 0.0495 1.0000 Uani . .
C7 C 0.3392(5) 0.4284(4) -0.0114(4) 0.0719 1.0000 Uani . .
C8 C 0.3153(5) 0.3964(4) -0.0528(4) 0.0719 1.0000 Uani . .
C9 C 0.3312(5) 0.4078(4) -0.1065(4) 0.0719 1.0000 Uani . .
C10 C 0.3691(5) 0.4519(4) -0.1181(4) 0.0719 1.0000 Uani . .
C11 C 0.3910(5) 0.4877(4) -0.0779(4) 0.0719 1.0000 Uani . .
C12 C 0.3752(5) 0.4755(4) -0.0242(4) 0.0719 1.0000 Uani . .
C13 C 0.3390(3) 0.4678(2) 0.0975(2) 0.0272 1.0000 Uani . .
C14 C 0.4031(3) 0.4782(3) 0.1185(3) 0.0370 1.0000 Uani . .
C15 C 0.4151(3) 0.5232(3) 0.1500(3) 0.0450 1.0000 Uani . .
C16 C 0.3647(3) 0.5594(3) 0.1622(3) 0.0395 1.0000 Uani . .
C17 C 0.3016(3) 0.5504(3) 0.1420(3) 0.0363 1.0000 Uani . .
C18 C 0.2904(3) 0.5057(2) 0.1091(2) 0.0267 1.0000 Uani . .
C19 C 0.2097(3) 0.5194(2) 0.0404(2) 0.0240 1.0000 Uani . .
C20 C 0.2371(3) 0.5672(2) 0.0203(3) 0.0329 1.0000 Uani . .
C21 C 0.2141(4) 0.5878(3) -0.0274(3) 0.0400 1.0000 Uani . .
C22 C 0.1640(4) 0.5620(3) -0.0552(3) 0.0393 1.0000 Uani . .
C23 C 0.1374(3) 0.5137(2) -0.0359(2) 0.0309 1.0000 Uani . .
C24 C 0.1604(3) 0.4917(2) 0.0119(2) 0.0213 1.0000 Uani . .
C25 C 0.0776(3) 0.3997(2) -0.0117(2) 0.0239 1.0000 Uani . .
C26 C 0.1048(3) 0.3746(2) -0.0570(2) 0.0303 1.0000 Uani . .
C27 C 0.0639(4) 0.3501(3) -0.0946(3) 0.0396 1.0000 Uani . .
C28 C -0.0040(4) 0.3491(3) -0.0870(3) 0.0423 1.0000 Uani . .
C29 C -0.0312(3) 0.3735(3) -0.0424(3) 0.0375 1.0000 Uani . .
C30 C 0.0091(3) 0.3993(2) -0.0048(3) 0.0298 1.0000 Uani . .
C31 C 0.0798(2) 0.4423(2) 0.0952(2) 0.0208 1.0000 Uani . .
C32 C 0.0463(3) 0.4918(2) 0.0979(2) 0.0267 1.0000 Uani . .
C33 C 0.0023(3) 0.5021(3) 0.1400(2) 0.0344 1.0000 Uani . .
C34 C -0.0080(3) 0.4620(3) 0.1786(2) 0.0346 1.0000 Uani . .
C35 C 0.0266(3) 0.4134(3) 0.1764(2) 0.0321 1.0000 Uani . .
C36 C 0.0710(3) 0.4038(2) 0.1350(2) 0.0236 1.0000 Uani . .
C37 C 0.2282(3) 0.2507(2) -0.0062(2) 0.0266 1.0000 Uani . .
C38 C 0.2935(3) 0.2555(3) -0.0239(3) 0.0331 1.0000 Uani . .
C39 C 0.3099(3) 0.2409(3) -0.0762(3) 0.0440 1.0000 Uani . .
C40 C 0.2630(4) 0.2214(3) -0.1105(3) 0.0491 1.0000 Uani . .
C41 C 0.1979(4) 0.2164(4) -0.0931(3) 0.0606 1.0000 Uani . .
C42 C 0.1814(3) 0.2311(3) -0.0412(3) 0.0441 1.0000 Uani . .
C43 C 0.1228(3) 0.2473(2) 0.0715(2) 0.0245 1.0000 Uani . .
C44 C 0.0673(3) 0.2779(2) 0.0592(3) 0.0317 1.0000 Uani . .
C45 C 0.0038(3) 0.2571(3) 0.0663(3) 0.0399 1.0000 Uani . .
C46 C -0.0038(3) 0.2050(3) 0.0864(3) 0.0383 1.0000 Uani . .
C47 C 0.0502(3) 0.1740(3) 0.0984(3) 0.0479 1.0000 Uani . .
C48 C 0.1139(3) 0.1950(3) 0.0908(3) 0.0440 1.0000 Uani . .
C49 C 0.2547(3) 0.2374(2) 0.1074(2) 0.0246 1.0000 Uani . .
C50 C 0.2933(3) 0.1926(2) 0.0949(3) 0.0291 1.0000 Uani . .
C51 C 0.3243(3) 0.1627(2) 0.1350(3) 0.0351 1.0000 Uani . .
C52 C 0.3172(3) 0.1775(3) 0.1875(3) 0.0400 1.0000 Uani . .
C53 C 0.2788(4) 0.2218(3) 0.2017(3) 0.0407 1.0000 Uani . .
C54 C 0.2483(3) 0.2518(2) 0.1614(2) 0.0287 1.0000 Uani . .
C55 C 0.1740(3) 0.3034(2) 0.2182(2) 0.0323 1.0000 Uani . .
C56 C 0.1326(4) 0.2606(3) 0.2339(3) 0.0435 1.0000 Uani . .
C57 C 0.0929(3) 0.2679(3) 0.2790(3) 0.0419 1.0000 Uani . .
C58 C 0.0949(3) 0.3164(3) 0.3065(3) 0.0406 1.0000 Uani . .
C59 C 0.1347(3) 0.3586(2) 0.2894(2) 0.0324 1.0000 Uani . .
C60 C 0.1762(3) 0.3530(2) 0.2443(2) 0.0259 1.0000 Uani . .
C61 C 0.3070(3) 0.3991(3) 0.2504(2) 0.0316 1.0000 Uani . .
C62 C 0.3301(3) 0.3499(3) 0.2688(3) 0.0386 1.0000 Uani . .
C63 C 0.3941(4) 0.3440(3) 0.2892(3) 0.0497 1.0000 Uani . .
C64 C 0.4340(3) 0.3893(3) 0.2927(3) 0.0512 1.0000 Uani . .
C65 C 0.4132(3) 0.4387(3) 0.2744(3) 0.0491 1.0000 Uani . .
C66 C 0.3497(3) 0.4429(3) 0.2527(3) 0.0415 1.0000 Uani . .
C67 C 0.1947(3) 0.4691(2) 0.2493(2) 0.0251 1.0000 Uani . .
C68 C 0.2091(3) 0.4838(3) 0.3023(2) 0.0362 1.0000 Uani . .
C69 C 0.1814(3) 0.5311(3) 0.3238(3) 0.0397 1.0000 Uani . .
C70 C 0.1397(3) 0.5635(3) 0.2933(3) 0.0415 1.0000 Uani . .
C71 C 0.1250(3) 0.5491(2) 0.2411(3) 0.0351 1.0000 Uani . .
C72 C 0.1531(3) 0.5022(2) 0.2190(2) 0.0267 1.0000 Uani . .
O1 O 0.22603(18) 0.49686(15) 0.08940(15) 0.0244 1.0000 Uani . .
O2 O 0.2118(2) 0.29872(16) 0.17150(17) 0.0387 1.0000 Uani . .
B1 B 0.000000(5) 0.123284(5) 0.250000(5) 0.0654 1.0000 Uani S T
B2 B 0.500032(5) 0.185161(5) 0.250032(5) 0.0399 1.0000 Uani S T
F1 F 0.0455(6) 0.1501(5) 0.2232(5) 0.2000 1.0000 Uani . .
F2 F 0.0270(6) 0.0790(5) 0.2761(5) 0.2000 1.0000 Uani . .
F3 F 0.4724(3) 0.1526(3) 0.2120(3) 0.1000 1.0000 Uani . .
F4 F 0.4500(3) 0.2124(3) 0.2764(3) 0.1000 1.0000 Uani . .
H21 H 0.3457 0.3417 0.1463 0.0590 1.0000 Uiso R .
H31 H 0.4295 0.2831 0.1742 0.0589 1.0000 Uiso R .
H41 H 0.5204 0.2674 0.1198 0.0594 1.0000 Uiso R .
H51 H 0.5307 0.3126 0.0384 0.0596 1.0000 Uiso R .
H61 H 0.4469 0.3715 0.0095 0.0591 1.0000 Uiso R .
H81 H 0.2875 0.3675 -0.0444 0.0871 1.0000 Uiso R .
H91 H 0.3170 0.3843 -0.1340 0.0871 1.0000 Uiso R .
H101 H 0.3812 0.4589 -0.1543 0.0876 1.0000 Uiso R .
H111 H 0.4141 0.5205 -0.0866 0.0874 1.0000 Uiso R .
H121 H 0.3901 0.4983 0.0037 0.0872 1.0000 Uiso R .
H141 H 0.4373 0.4538 0.1110 0.0462 1.0000 Uiso R .
H151 H 0.4579 0.5294 0.1634 0.0523 1.0000 Uiso R .
H161 H 0.3730 0.5901 0.1836 0.0492 1.0000 Uiso R .
H171 H 0.2664 0.5740 0.1504 0.0442 1.0000 Uiso R .
H201 H 0.2708 0.5853 0.0393 0.0402 1.0000 Uiso R .
H211 H 0.2327 0.6196 -0.0414 0.0472 1.0000 Uiso R .
H221 H 0.1477 0.5773 -0.0872 0.0472 1.0000 Uiso R .
H231 H 0.1035 0.4957 -0.0547 0.0383 1.0000 Uiso R .
H261 H 0.1514 0.3742 -0.0616 0.0370 1.0000 Uiso R .
H271 H 0.0828 0.3343 -0.1254 0.0470 1.0000 Uiso R .
H281 H -0.0317 0.3325 -0.1124 0.0502 1.0000 Uiso R .
H291 H -0.0770 0.3725 -0.0369 0.0453 1.0000 Uiso R .
H301 H -0.0096 0.4162 0.0254 0.0359 1.0000 Uiso R .
H321 H 0.0533 0.5185 0.0712 0.0322 1.0000 Uiso R .
H331 H -0.0203 0.5355 0.1417 0.0402 1.0000 Uiso R .
H341 H -0.0378 0.4684 0.2063 0.0412 1.0000 Uiso R .
H351 H 0.0194 0.3869 0.2028 0.0380 1.0000 Uiso R .
H361 H 0.0954 0.3712 0.1337 0.0292 1.0000 Uiso R .
H381 H 0.3264 0.2685 -0.0004 0.0419 1.0000 Uiso R .
H391 H 0.3539 0.2442 -0.0877 0.0511 1.0000 Uiso R .
H401 H 0.2745 0.2116 -0.1456 0.0603 1.0000 Uiso R .
H411 H 0.1651 0.2034 -0.1167 0.0681 1.0000 Uiso R .
H421 H 0.1376 0.2270 -0.0292 0.0551 1.0000 Uiso R .
H441 H 0.0726 0.3135 0.0453 0.0381 1.0000 Uiso R .
H451 H -0.0332 0.2781 0.0575 0.0481 1.0000 Uiso R .
H461 H -0.0465 0.1911 0.0918 0.0451 1.0000 Uiso R .
H471 H 0.0447 0.1384 0.1123 0.0560 1.0000 Uiso R .
H481 H 0.1512 0.1735 0.0986 0.0521 1.0000 Uiso R .
H501 H 0.2982 0.1816 0.0589 0.0352 1.0000 Uiso R .
H511 H 0.3503 0.1324 0.1259 0.0413 1.0000 Uiso R .
H521 H 0.3381 0.1566 0.2142 0.0500 1.0000 Uiso R .
H531 H 0.2739 0.2322 0.2380 0.0481 1.0000 Uiso R .
H561 H 0.1316 0.2275 0.2146 0.0513 1.0000 Uiso R .
H571 H 0.0648 0.2395 0.2908 0.0532 1.0000 Uiso R .
H581 H 0.0686 0.3210 0.3370 0.0480 1.0000 Uiso R .
H591 H 0.1343 0.3917 0.3085 0.0402 1.0000 Uiso R .
H621 H 0.3024 0.3194 0.2674 0.0452 1.0000 Uiso R .
H631 H 0.4089 0.3100 0.3003 0.0581 1.0000 Uiso R .
H641 H 0.4762 0.3856 0.3083 0.0570 1.0000 Uiso R .
H651 H 0.4405 0.4696 0.2764 0.0602 1.0000 Uiso R .
H661 H 0.3355 0.4762 0.2385 0.0502 1.0000 Uiso R .
H681 H 0.2367 0.4614 0.3233 0.0453 1.0000 Uiso R .
H691 H 0.1918 0.5412 0.3593 0.0483 1.0000 Uiso R .
H701 H 0.1211 0.5954 0.3084 0.0489 1.0000 Uiso R .
H711 H 0.0961 0.5706 0.2206 0.0432 1.0000 Uiso R .
H721 H 0.1439 0.4927 0.1831 0.0334 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 0.0033 0.0016 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 0.0061 0.0033 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 0.0106 0.0060 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'
P 0.1023 0.0942 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 0.3201 1.2651 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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'
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
P1 . Cu1 P2 . 114.02(6) yes
P1 . Cu1 P3 . 121.54(5) yes
P2 . Cu1 P3 . 121.86(5) yes
Cu1 . P1 C1 . 114.2(3) yes
Cu1 . P1 C7 . 109.8(3) yes
C1 . P1 C7 . 104.7(4) yes
Cu1 . P1 C13 . 120.05(19) yes
C1 . P1 C13 . 102.4(3) yes
C7 . P1 C13 . 104.3(4) yes
Cu1 . P2 C24 . 114.82(17) yes
Cu1 . P2 C25 . 114.24(19) yes
C24 . P2 C25 . 103.9(2) yes
Cu1 . P2 C31 . 113.93(17) yes
C24 . P2 C31 . 105.5(2) yes
C25 . P2 C31 . 103.3(2) yes
Cu1 . P3 C37 . 108.88(19) yes
Cu1 . P3 C43 . 119.71(18) yes
C37 . P3 C43 . 103.6(2) yes
Cu1 . P3 C49 . 117.12(18) yes
C37 . P3 C49 . 105.0(3) yes
C43 . P3 C49 . 100.9(2) yes
C60 . P4 C61 . 102.7(3) yes
C60 . P4 C67 . 102.7(3) yes
C61 . P4 C67 . 101.4(3) yes
P1 . C1 C2 . 116.9(6) yes
P1 . C1 C6 . 123.4(6) yes
C2 . C1 C6 . 119.8(7) yes
C1 . C2 C3 . 120.2(7) yes
C1 . C2 H21 . 119.8 no
C3 . C2 H21 . 120.0 no
C2 . C3 C4 . 119.5(7) yes
C2 . C3 H31 . 119.5 no
C4 . C3 H31 . 121.0 no
C3 . C4 C5 . 120.9(8) yes
C3 . C4 H41 . 119.4 no
C5 . C4 H41 . 119.8 no
C4 . C5 C6 . 120.2(7) yes
C4 . C5 H51 . 120.8 no
C6 . C5 H51 . 118.9 no
C5 . C6 C1 . 119.4(8) yes
C5 . C6 H61 . 120.4 no
C1 . C6 H61 . 120.2 no
P1 . C7 C8 . 117.8(8) yes
P1 . C7 C12 . 123.3(8) yes
C8 . C7 C12 . 118.9(10) yes
C7 . C8 C9 . 121.0(10) yes
C7 . C8 H81 . 118.7 no
C9 . C8 H81 . 120.3 no
C8 . C9 C10 . 119.4(10) yes
C8 . C9 H91 . 120.0 no
C10 . C9 H91 . 120.6 no
C9 . C10 C11 . 121.9(10) yes
C9 . C10 H101 . 119.4 no
C11 . C10 H101 . 118.7 no
C10 . C11 C12 . 118.0(10) yes
C10 . C11 H111 . 121.5 no
C12 . C11 H111 . 120.4 no
C11 . C12 C7 . 120.6(10) yes
C11 . C12 H121 . 120.0 no
C7 . C12 H121 . 119.3 no
P1 . C13 C14 . 122.1(5) yes
P1 . C13 C18 . 121.2(4) yes
C14 . C13 C18 . 116.7(5) yes
C13 . C14 C15 . 121.0(6) yes
C13 . C14 H141 . 119.0 no
C15 . C14 H141 . 120.0 no
C14 . C15 C16 . 120.8(6) yes
C14 . C15 H151 . 119.8 no
C16 . C15 H151 . 119.5 no
C15 . C16 C17 . 119.4(6) yes
C15 . C16 H161 . 120.6 no
C17 . C16 H161 . 120.0 no
C16 . C17 C18 . 119.4(6) yes
C16 . C17 H171 . 120.9 no
C18 . C17 H171 . 119.7 no
C17 . C18 C13 . 122.6(5) yes
C17 . C18 O1 . 118.6(5) yes
C13 . C18 O1 . 118.7(5) yes
C20 . C19 C24 . 120.8(5) yes
C20 . C19 O1 . 124.2(5) yes
C24 . C19 O1 . 114.9(5) yes
C19 . C20 C21 . 119.3(6) yes
C19 . C20 H201 . 120.5 no
C21 . C20 H201 . 120.3 no
C20 . C21 C22 . 120.8(6) yes
C20 . C21 H211 . 119.7 no
C22 . C21 H211 . 119.5 no
C21 . C22 C23 . 120.3(6) yes
C21 . C22 H221 . 119.8 no
C23 . C22 H221 . 119.9 no
C22 . C23 C24 . 119.9(6) yes
C22 . C23 H231 . 120.8 no
C24 . C23 H231 . 119.3 no
P2 . C24 C19 . 116.6(4) yes
P2 . C24 C23 . 124.3(4) yes
C19 . C24 C23 . 118.9(5) yes
P2 . C25 C26 . 118.1(4) yes
P2 . C25 C30 . 122.6(4) yes
C26 . C25 C30 . 119.0(5) yes
C25 . C26 C27 . 120.2(6) yes
C25 . C26 H261 . 119.5 no
C27 . C26 H261 . 120.3 no
C26 . C27 C28 . 120.5(6) yes
C26 . C27 H271 . 119.3 no
C28 . C27 H271 . 120.2 no
C27 . C28 C29 . 119.7(6) yes
C27 . C28 H281 . 120.5 no
C29 . C28 H281 . 119.8 no
C28 . C29 C30 . 120.6(6) yes
C28 . C29 H291 . 120.1 no
C30 . C29 H291 . 119.3 no
C25 . C30 C29 . 120.0(6) yes
C25 . C30 H301 . 119.6 no
C29 . C30 H301 . 120.4 no
P2 . C31 C32 . 121.4(4) yes
P2 . C31 C36 . 118.5(4) yes
C32 . C31 C36 . 120.0(5) yes
C31 . C32 C33 . 120.2(5) yes
C31 . C32 H321 . 119.9 no
C33 . C32 H321 . 119.9 no
C32 . C33 C34 . 119.0(6) yes
C32 . C33 H331 . 120.1 no
C34 . C33 H331 . 120.9 no
C33 . C34 C35 . 120.5(6) yes
C33 . C34 H341 . 119.4 no
C35 . C34 H341 . 120.1 no
C34 . C35 C36 . 120.2(6) yes
C34 . C35 H351 . 119.7 no
C36 . C35 H351 . 120.1 no
C35 . C36 C31 . 119.9(5) yes
C35 . C36 H361 . 120.6 no
C31 . C36 H361 . 119.4 no
P3 . C37 C38 . 119.7(4) yes
P3 . C37 C42 . 121.3(4) yes
C38 . C37 C42 . 118.8(6) yes
C37 . C38 C39 . 119.8(6) yes
C37 . C38 H381 . 120.1 no
C39 . C38 H381 . 120.1 no
C38 . C39 C40 . 120.8(6) yes
C38 . C39 H391 . 119.3 no
C40 . C39 H391 . 119.9 no
C39 . C40 C41 . 119.6(6) yes
C39 . C40 H401 . 120.2 no
C41 . C40 H401 . 120.1 no
C40 . C41 C42 . 119.7(7) yes
C40 . C41 H411 . 120.1 no
C42 . C41 H411 . 120.2 no
C41 . C42 C37 . 121.3(6) yes
C41 . C42 H421 . 119.7 no
C37 . C42 H421 . 119.0 no
P3 . C43 C44 . 119.1(4) yes
P3 . C43 C48 . 122.5(4) yes
C44 . C43 C48 . 118.4(5) yes
C43 . C44 C45 . 121.3(5) yes
C43 . C44 H441 . 119.5 no
C45 . C44 H441 . 119.2 no
C44 . C45 C46 . 119.2(6) yes
C44 . C45 H451 . 120.4 no
C46 . C45 H451 . 120.4 no
C45 . C46 C47 . 120.4(6) yes
C45 . C46 H461 . 119.5 no
C47 . C46 H461 . 120.1 no
C46 . C47 C48 . 120.0(6) yes
C46 . C47 H471 . 120.1 no
C48 . C47 H471 . 119.9 no
C47 . C48 C43 . 120.6(6) yes
C47 . C48 H481 . 120.1 no
C43 . C48 H481 . 119.3 no
P3 . C49 C50 . 125.8(5) yes
P3 . C49 C54 . 116.0(4) yes
C50 . C49 C54 . 118.0(5) yes
C49 . C50 C51 . 120.9(6) yes
C49 . C50 H501 . 120.0 no
C51 . C50 H501 . 119.1 no
C50 . C51 C52 . 120.0(6) yes
C50 . C51 H511 . 119.8 no
C52 . C51 H511 . 120.2 no
C51 . C52 C53 . 121.0(6) yes
C51 . C52 H521 . 118.9 no
C53 . C52 H521 . 120.1 no
C52 . C53 C54 . 118.8(6) yes
C52 . C53 H531 . 121.1 no
C54 . C53 H531 . 120.1 no
C49 . C54 C53 . 121.4(5) yes
C49 . C54 O2 . 115.7(5) yes
C53 . C54 O2 . 122.9(5) yes
C56 . C55 C60 . 123.5(6) yes
C56 . C55 O2 . 119.9(6) yes
C60 . C55 O2 . 116.4(5) yes
C55 . C56 C57 . 118.2(6) yes
C55 . C56 H561 . 121.2 no
C57 . C56 H561 . 120.6 no
C56 . C57 C58 . 119.7(6) yes
C56 . C57 H571 . 120.0 no
C58 . C57 H571 . 120.3 no
C57 . C58 C59 . 121.1(6) yes
C57 . C58 H581 . 119.5 no
C59 . C58 H581 . 119.4 no
C58 . C59 C60 . 121.3(6) yes
C58 . C59 H591 . 119.3 no
C60 . C59 H591 . 119.4 no
P4 . C60 C59 . 124.7(5) yes
P4 . C60 C55 . 119.0(4) yes
C59 . C60 C55 . 116.2(6) yes
P4 . C61 C62 . 124.0(5) yes
P4 . C61 C66 . 118.2(5) yes
C62 . C61 C66 . 117.4(6) yes
C61 . C62 C63 . 121.8(7) yes
C61 . C62 H621 . 119.3 no
C63 . C62 H621 . 118.9 no
C62 . C63 C64 . 118.8(7) yes
C62 . C63 H631 . 119.9 no
C64 . C63 H631 . 121.3 no
C63 . C64 C65 . 121.2(7) yes
C63 . C64 H641 . 118.8 no
C65 . C64 H641 . 120.1 no
C64 . C65 C66 . 118.6(7) yes
C64 . C65 H651 . 121.4 no
C66 . C65 H651 . 120.0 no
C65 . C66 C61 . 122.2(6) yes
C65 . C66 H661 . 119.5 no
C61 . C66 H661 . 118.3 no
P4 . C67 C68 . 124.5(5) yes
P4 . C67 C72 . 116.5(4) yes
C68 . C67 C72 . 119.0(5) yes
C67 . C68 C69 . 119.6(6) yes
C67 . C68 H681 . 119.7 no
C69 . C68 H681 . 120.7 no
C68 . C69 C70 . 120.8(6) yes
C68 . C69 H691 . 119.3 no
C70 . C69 H691 . 119.9 no
C69 . C70 C71 . 119.9(6) yes
C69 . C70 H701 . 120.0 no
C71 . C70 H701 . 120.1 no
C70 . C71 C72 . 119.7(6) yes
C70 . C71 H711 . 120.0 no
C72 . C71 H711 . 120.4 no
C71 . C72 C67 . 120.9(6) yes
C71 . C72 H721 . 119.9 no
C67 . C72 H721 . 119.2 no
C18 . O1 C19 . 117.8(4) yes
C55 . O2 C54 . 120.6(5) yes
F2 6_555 B1 F1 6_555 111.0(7) yes
F2 6_555 B1 F1 . 115.7(8) yes
F1 6_555 B1 F1 . 119.8(11) yes
F2 6_555 B1 F2 . 75.9(10) yes
F1 6_555 B1 F2 . 115.6(8) yes
F1 . B1 F2 . 111.0(7) yes
F4 6_655 B2 F3 6_655 108.5(4) yes
F4 6_655 B2 F3 . 104.8(4) yes
F3 6_655 B2 F3 . 107.8(6) yes
F4 6_655 B2 F4 . 121.9(6) yes
F3 6_655 B2 F4 . 104.8(4) yes
F3 . B2 F4 . 108.4(4) 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
Cu1 P1 . 2.2741(15) yes
Cu1 P2 . 2.2594(14) yes
Cu1 P3 . 2.2630(14) yes
P1 C1 . 1.803(8) yes
P1 C7 . 1.808(10) yes
P1 C13 . 1.816(6) yes
P2 C24 . 1.816(5) yes
P2 C25 . 1.814(6) yes
P2 C31 . 1.810(5) yes
P3 C37 . 1.818(6) yes
P3 C43 . 1.826(5) yes
P3 C49 . 1.812(6) yes
P4 C60 . 1.838(6) yes
P4 C61 . 1.828(6) yes
P4 C67 . 1.829(6) yes
C1 C2 . 1.378(11) yes
C1 C6 . 1.378(11) yes
C2 C3 . 1.389(11) yes
C2 H21 . 0.939 no
C3 C4 . 1.365(10) yes
C3 H31 . 0.924 no
C4 C5 . 1.359(11) yes
C4 H41 . 0.937 no
C5 C6 . 1.393(10) yes
C5 H51 . 0.942 no
C6 H61 . 0.939 no
C7 C8 . 1.375(13) yes
C7 C12 . 1.395(13) yes
C8 C9 . 1.395(13) yes
C8 H81 . 0.923 no
C9 C10 . 1.350(13) yes
C9 H91 . 0.936 no
C10 C11 . 1.398(13) yes
C10 H101 . 0.944 no
C11 C12 . 1.397(13) yes
C11 H111 . 0.950 no
C12 H121 . 0.937 no
C13 C14 . 1.411(8) yes
C13 C18 . 1.374(8) yes
C14 C15 . 1.369(10) yes
C14 H141 . 0.928 no
C15 C16 . 1.377(10) yes
C15 H151 . 0.934 no
C16 C17 . 1.380(9) yes
C16 H161 . 0.933 no
C17 C18 . 1.382(8) yes
C17 H171 . 0.935 no
C18 O1 . 1.399(6) yes
C19 C20 . 1.382(8) yes
C19 C24 . 1.393(8) yes
C19 O1 . 1.371(6) yes
C20 C21 . 1.363(9) yes
C20 H201 . 0.936 no
C21 C22 . 1.373(10) yes
C21 H211 . 0.928 no
C22 C23 . 1.381(8) yes
C22 H221 . 0.935 no
C23 C24 . 1.378(8) yes
C23 H231 . 0.935 no
C25 C26 . 1.389(8) yes
C25 C30 . 1.387(8) yes
C26 C27 . 1.377(9) yes
C26 H261 . 0.945 no
C27 C28 . 1.377(10) yes
C27 H271 . 0.936 no
C28 C29 . 1.367(10) yes
C28 H281 . 0.932 no
C29 C30 . 1.387(8) yes
C29 H291 . 0.930 no
C30 H301 . 0.932 no
C31 C32 . 1.385(7) yes
C31 C36 . 1.372(7) yes
C32 C33 . 1.388(8) yes
C32 H321 . 0.940 no
C33 C34 . 1.383(9) yes
C33 H331 . 0.935 no
C34 C35 . 1.376(9) yes
C34 H341 . 0.923 no
C35 C36 . 1.379(8) yes
C35 H351 . 0.931 no
C36 H361 . 0.934 no
C37 C38 . 1.386(8) yes
C37 C42 . 1.365(8) yes
C38 C39 . 1.382(9) yes
C38 H381 . 0.937 no
C39 C40 . 1.354(10) yes
C39 H391 . 0.933 no
C40 C41 . 1.382(10) yes
C40 H401 . 0.931 no
C41 C42 . 1.372(10) yes
C41 H411 . 0.938 no
C42 H421 . 0.935 no
C43 C44 . 1.374(8) yes
C43 C48 . 1.376(8) yes
C44 C45 . 1.384(8) yes
C44 H441 . 0.941 no
C45 C46 . 1.376(9) yes
C45 H451 . 0.928 no
C46 C47 . 1.355(9) yes
C46 H461 . 0.932 no
C47 C48 . 1.392(9) yes
C47 H471 . 0.941 no
C48 H481 . 0.935 no
C49 C50 . 1.376(7) yes
C49 C54 . 1.387(8) yes
C50 C51 . 1.380(8) yes
C50 H501 . 0.937 no
C51 C52 . 1.356(10) yes
C51 H511 . 0.934 no
C52 C53 . 1.373(9) yes
C52 H521 . 0.935 no
C53 C54 . 1.380(8) yes
C53 H531 . 0.938 no
C54 O2 . 1.384(7) yes
C55 C56 . 1.392(9) yes
C55 C60 . 1.376(8) yes
C55 O2 . 1.387(7) yes
C56 C57 . 1.384(10) yes
C56 H561 . 0.940 no
C57 C58 . 1.367(10) yes
C57 H571 . 0.940 no
C58 C59 . 1.372(9) yes
C58 H581 . 0.927 no
C59 C60 . 1.399(8) yes
C59 H591 . 0.937 no
C61 C62 . 1.365(9) yes
C61 C66 . 1.374(9) yes
C62 C63 . 1.388(9) yes
C62 H621 . 0.932 no
C63 C64 . 1.370(11) yes
C63 H631 . 0.925 no
C64 C65 . 1.356(11) yes
C64 H641 . 0.935 no
C65 C66 . 1.386(9) yes
C65 H651 . 0.934 no
C66 H661 . 0.931 no
C67 C68 . 1.389(8) yes
C67 C72 . 1.384(8) yes
C68 C69 . 1.387(9) yes
C68 H681 . 0.936 no
C69 C70 . 1.376(10) yes
C69 H691 . 0.936 no
C70 C71 . 1.373(10) yes
C70 H701 . 0.941 no
C71 C72 . 1.388(8) yes
C71 H711 . 0.931 no
C72 H721 . 0.937 no
B1 F2 6_555 1.372(12) yes
B1 F1 6_555 1.305(13) yes
B1 F1 . 1.305(13) yes
B1 F2 . 1.371(12) yes
B2 F4 6_655 1.370(7) yes
B2 F3 6_655 1.349(7) yes
B2 F3 . 1.352(7) yes
B2 F4 . 1.370(7) yes
