#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:43:06 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039666.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_7039666
loop_
_publ_author_name
'Nishikawa, Michihiro'
'Sano, Taichi'
'Washimi, Masaya'
'Takao, Koichiro'
'Tsubomura, Taro'
_publ_section_title
;
 Emission properties and Cu(i)-Cu(i) interaction in 2-coordinate
 dicopper(i)-bis(N-heterocyclic)carbene complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12127
_journal_page_last               12136
_journal_paper_doi               10.1039/c6dt01239f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C58 H74 Cu2 F12 N8 O P2'
_chemical_formula_weight         1316.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-05-28T15:29:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                98.795(3)
_cell_angle_beta                 107.088(4)
_cell_angle_gamma                100.076(3)
_cell_formula_units_Z            2
_cell_length_a                   14.770(6)
_cell_length_b                   14.987(6)
_cell_length_c                   15.349(6)
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.077
_cell_volume                     3121(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device
;
        Saturn70 CCD (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29106
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.836
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         13297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0925P)²+6.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                11027
_reflns_number_total             13297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01239f2.cif
_cod_data_source_block           auto
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7039663--7039666.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H74 Cu2 F12 N8 O1 P2'
_cod_database_code               7039666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu2 Cu 0.41563(3) 0.12659(3) 0.11738(3) 0.02384(12) Uani 1 d . . .
Cu1 Cu 0.91692(3) 0.16605(3) 0.60021(3) 0.02283(12) Uani 1 d . . .
P1 P 0.24925(7) 0.15757(7) 0.57994(6) 0.0247(2) Uani 1 d . . .
P2 P 0.19937(8) 0.86969(8) 0.93602(7) 0.0325(2) Uani 1 d . . .
F3 F 0.26234(17) 0.09141(16) 0.65428(16) 0.0360(5) Uani 1 d . . .
F4 F 0.1953(2) 0.06809(19) 0.49795(18) 0.0491(7) Uani 1 d . . .
F8 F 0.2437(5) 0.9634(5) 1.0170(5) 0.039(2) Uiso 0.510(6) d P 1 A
F2 F 0.3040(2) 0.24606(16) 0.66419(18) 0.0452(6) Uani 1 d . . .
F1 F 0.35223(17) 0.14735(17) 0.56936(17) 0.0377(5) Uani 1 d . . .
F6 F 0.14659(19) 0.16657(19) 0.5913(2) 0.0481(7) Uani 1 d . . .
F5 F 0.2374(2) 0.2241(2) 0.50835(19) 0.0507(7) Uani 1 d . . .
O1 O 0.2899(3) 0.4612(3) 0.9389(3) 0.0613(10) Uani 1 d . . .
N8 N 0.9638(2) 0.0417(2) 0.7314(2) 0.0225(6) Uani 1 d . . .
N3 N 0.5449(2) 0.1492(2) 0.3086(2) 0.0240(6) Uani 1 d . . .
N7 N 0.8451(2) 0.1018(2) 0.7422(2) 0.0218(6) Uani 1 d . . .
N5 N 0.9394(2) 0.3287(2) 0.5191(2) 0.0232(6) Uani 1 d . . .
F7 F 0.1498(4) 0.7727(5) 0.8525(4) 0.0413(15) Uiso 0.510(6) d P 1 A
C25 C 0.5170(3) -0.1393(2) 0.1451(3) 0.0255(7) Uani 1 d . . .
H25A H 0.5505 -0.1593 0.2023 0.031 Uiso 1 calc R . .
H25B H 0.4782 -0.1957 0.097 0.031 Uiso 1 calc R . .
N1 N 0.2840(2) 0.2215(2) 0.0067(2) 0.0234(6) Uani 1 d . . .
N2 N 0.3493(2) 0.1475(2) -0.0793(2) 0.0260(6) Uani 1 d . . .
N6 N 0.9102(2) 0.2048(2) 0.4151(2) 0.0216(6) Uani 1 d . . .
C35 C 0.7755(3) 0.1594(2) 0.7291(2) 0.0233(7) Uani 1 d . . .
C52 C 0.8902(3) 0.1070(2) 0.3684(3) 0.0242(7) Uani 1 d . . .
H52A H 0.8334 0.0934 0.3107 0.029 Uiso 1 calc R . .
H52B H 0.8738 0.0671 0.4099 0.029 Uiso 1 calc R . .
C54 C 1.0447(3) 0.0176(2) 0.7032(3) 0.0254(7) Uani 1 d . . .
H54A H 1.1038 0.0317 0.7589 0.03 Uiso 1 calc R . .
H54B H 1.0585 0.0562 0.6596 0.03 Uiso 1 calc R . .
C13 C 0.1418(3) 0.2346(3) 0.1695(3) 0.0289(8) Uani 1 d . . .
H13 H 0.0811 0.2047 0.1729 0.035 Uiso 1 calc R . .
C39 C 0.6403(3) 0.2691(3) 0.7052(3) 0.0323(8) Uani 1 d . . .
C45 C 0.9576(3) 0.3909(2) 0.6078(2) 0.0244(7) Uani 1 d . . .
C12 C 0.2035(3) 0.3050(3) 0.2437(3) 0.0280(8) Uani 1 d . . .
C6 C 0.2456(3) 0.2364(3) -0.0826(3) 0.0308(8) Uani 1 d . . .
H6 H 0.1998 0.2726 -0.1019 0.037 Uiso 1 calc R . .
C7 C 0.2555(3) 0.2530(2) 0.0867(2) 0.0229(7) Uani 1 d . . .
N4 N 0.4992(2) 0.0057(2) 0.2380(2) 0.0229(6) Uani 1 d . . .
C40 C 0.8025(3) 0.2490(3) 0.7841(3) 0.0285(8) Uani 1 d . . .
C53 C 0.9780(3) 0.0842(2) 0.3438(3) 0.0250(7) Uani 1 d . . .
H53A H 0.994 0.1232 0.3014 0.03 Uiso 1 calc R . .
H53B H 1.0352 0.0981 0.4013 0.03 Uiso 1 calc R . .
C26 C 0.4483(3) -0.0797(2) 0.1667(2) 0.0253(7) Uani 1 d . . .
H26A H 0.412 -0.0631 0.1086 0.03 Uiso 1 calc R . .
H26B H 0.4003 -0.117 0.1883 0.03 Uiso 1 calc R . .
C20 C 0.6471(3) 0.3975(3) 0.3240(3) 0.0273(7) Uani 1 d . . .
H20 H 0.6927 0.4341 0.3035 0.033 Uiso 1 calc R . .
C37 C 0.7324(3) 0.3024(3) 0.7705(3) 0.0350(9) Uani 1 d . . .
H37 H 0.7487 0.3635 0.8075 0.042 Uiso 1 calc R . .
C14 C 0.2898(3) 0.3519(3) 0.2356(3) 0.0292(8) Uani 1 d . . .
H14 H 0.331 0.4023 0.2846 0.035 Uiso 1 calc R . .
C10 C 0.1659(3) 0.2064(2) 0.0904(3) 0.0264(7) Uani 1 d . . .
C36 C 0.6563(3) 0.0255(3) 0.6042(3) 0.0362(9) Uani 1 d . . .
H36A H 0.5893 0.0124 0.5613 0.054 Uiso 1 calc R . .
H36B H 0.6612 -0.0186 0.6455 0.054 Uiso 1 calc R . .
H36C H 0.7006 0.0193 0.5683 0.054 Uiso 1 calc R . .
C27 C 0.4070(3) 0.0870(3) -0.1106(3) 0.0277(8) Uani 1 d . . .
H27A H 0.3629 0.035 -0.1617 0.033 Uiso 1 calc R . .
H27B H 0.4401 0.0603 -0.0583 0.033 Uiso 1 calc R . .
F9 F 0.2210(5) 0.8038(5) 1.0031(5) 0.068(2) Uiso 0.510(6) d P 1 A
C41 C 0.6834(3) 0.1227(2) 0.6618(3) 0.0249(7) Uani 1 d . . .
C29 C 0.9229(3) 0.2785(3) 0.3723(3) 0.0279(8) Uani 1 d . . .
H29 H 0.9193 0.2748 0.309 0.033 Uiso 1 calc R . .
C38 C 0.6161(3) 0.1797(3) 0.6506(3) 0.0288(8) Uani 1 d . . .
H38 H 0.5533 0.1567 0.6051 0.035 Uiso 1 calc R . .
C1 C 0.5623(3) 0.0098(3) 0.3266(3) 0.0293(8) Uani 1 d . . .
H1 H 0.5813 -0.0411 0.3512 0.035 Uiso 1 calc R . .
C8 C 0.3173(3) 0.3270(3) 0.1575(3) 0.0259(7) Uani 1 d . . .
C18 C 0.5315(3) 0.3870(3) 0.4056(3) 0.0268(7) Uani 1 d . . .
H18 H 0.4983 0.4164 0.4418 0.032 Uiso 1 calc R . .
C4 C 0.3480(3) 0.1660(2) 0.0100(2) 0.0235(7) Uani 1 d . . .
C9 C 0.4103(3) 0.3794(3) 0.1491(3) 0.0344(9) Uani 1 d . . .
H9A H 0.444 0.429 0.205 0.052 Uiso 1 calc R . .
H9B H 0.3949 0.4066 0.0939 0.052 Uiso 1 calc R . .
H9C H 0.4525 0.3368 0.143 0.052 Uiso 1 calc R . .
C48 C 0.8988(3) 0.4751(3) 0.7156(3) 0.0357(9) Uani 1 d . . .
H48 H 0.8463 0.4907 0.7335 0.043 Uiso 1 calc R . .
C3 C 0.5911(3) 0.0998(3) 0.3707(3) 0.0287(8) Uani 1 d . . .
H3 H 0.6348 0.1249 0.4324 0.034 Uiso 1 calc R . .
C23 C 0.5607(3) 0.2492(2) 0.3293(2) 0.0231(7) Uani 1 d . . .
C31 C 0.9104(2) 0.1002(2) 0.6957(2) 0.0217(7) Uani 1 d . . .
C16 C 0.5098(3) 0.2904(3) 0.3813(2) 0.0252(7) Uani 1 d . . .
C42 C 0.5678(3) 0.3302(3) 0.6905(4) 0.0492(12) Uani 1 d . . .
H42A H 0.5067 0.2955 0.6421 0.074 Uiso 1 calc R . .
H42B H 0.5945 0.3854 0.671 0.074 Uiso 1 calc R . .
H42C H 0.5553 0.3493 0.7491 0.074 Uiso 1 calc R . .
C19 C 0.6003(3) 0.4419(3) 0.3785(3) 0.0260(7) Uani 1 d . . .
C44 C 1.0534(3) 0.4264(2) 0.6658(3) 0.0303(8) Uani 1 d . . .
C30 C 0.9414(3) 0.3566(3) 0.4372(3) 0.0294(8) Uani 1 d . . .
H30 H 0.9534 0.4186 0.4288 0.035 Uiso 1 calc R . .
C21 C 0.6289(3) 0.3009(3) 0.2988(3) 0.0259(7) Uani 1 d . . .
C2 C 0.4880(3) 0.0915(2) 0.2261(2) 0.0239(7) Uani 1 d . . .
C46 C 0.8788(3) 0.4133(3) 0.6305(3) 0.0293(8) Uani 1 d . . .
C24 C 0.6229(3) 0.5459(3) 0.4060(3) 0.0352(9) Uani 1 d . . .
H24A H 0.673 0.5724 0.3811 0.053 Uiso 1 calc R . .
H24B H 0.6467 0.5656 0.4742 0.053 Uiso 1 calc R . .
H24C H 0.5638 0.5677 0.3806 0.053 Uiso 1 calc R . .
C47 C 0.7749(3) 0.3713(4) 0.5680(3) 0.0429(10) Uani 1 d . . .
H47A H 0.7303 0.3961 0.5961 0.064 Uiso 1 calc R . .
H47B H 0.7613 0.3037 0.5605 0.064 Uiso 1 calc R . .
H47C H 0.7657 0.387 0.5067 0.064 Uiso 1 calc R . .
C34 C 0.9028(3) 0.2880(3) 0.8540(3) 0.0406(10) Uani 1 d . . .
H34A H 0.9073 0.3514 0.8857 0.061 Uiso 1 calc R . .
H34B H 0.9511 0.2889 0.8218 0.061 Uiso 1 calc R . .
H34C H 0.9153 0.2492 0.9001 0.061 Uiso 1 calc R . .
C17 C 0.4322(3) 0.2333(3) 0.4087(3) 0.0355(9) Uani 1 d . . .
H17A H 0.427 0.1672 0.3862 0.053 Uiso 1 calc R . .
H17B H 0.3696 0.2484 0.3809 0.053 Uiso 1 calc R . .
H17C H 0.4496 0.2471 0.4769 0.053 Uiso 1 calc R . .
C33 C 0.8574(3) 0.0447(3) 0.8058(3) 0.0284(8) Uani 1 d . . .
H33 H 0.8206 0.0343 0.8462 0.034 Uiso 1 calc R . .
C28 C 0.9207(2) 0.2346(2) 0.5063(2) 0.0217(7) Uani 1 d . . .
C32 C 0.9315(3) 0.0071(3) 0.7990(2) 0.0269(7) Uani 1 d . . .
H32 H 0.9573 -0.0353 0.8337 0.032 Uiso 1 calc R . .
C15 C 0.1774(4) 0.3287(3) 0.3316(3) 0.0403(10) Uani 1 d . . .
H15A H 0.1143 0.2889 0.324 0.06 Uiso 1 calc R . .
H15B H 0.1737 0.3939 0.3426 0.06 Uiso 1 calc R . .
H15C H 0.2275 0.3186 0.3849 0.06 Uiso 1 calc R . .
C49 C 1.0699(3) 0.4891(3) 0.7497(3) 0.0371(9) Uani 1 d . . .
H49 H 1.1349 0.5147 0.7904 0.044 Uiso 1 calc R . .
C11 C 0.0989(3) 0.1282(3) 0.0110(3) 0.0360(9) Uani 1 d . . .
H11A H 0.1287 0.1183 -0.0378 0.054 Uiso 1 calc R . .
H11B H 0.0365 0.1445 -0.015 0.054 Uiso 1 calc R . .
H11C H 0.0881 0.0713 0.0342 0.054 Uiso 1 calc R . .
C50 C 0.9938(3) 0.5144(3) 0.7746(3) 0.0369(9) Uani 1 d . . .
C22 C 0.6788(3) 0.2547(3) 0.2387(3) 0.0394(10) Uani 1 d . . .
H22A H 0.6571 0.1871 0.2284 0.059 Uiso 1 calc R . .
H22B H 0.7494 0.2735 0.2701 0.059 Uiso 1 calc R . .
H22C H 0.6624 0.2733 0.1786 0.059 Uiso 1 calc R . .
C57 C 0.1751(5) 0.4732(5) 1.0170(5) 0.0741(18) Uani 1 d . . .
H57A H 0.1538 0.5167 1.0568 0.111 Uiso 1 calc R . .
H57B H 0.1939 0.4243 1.0493 0.111 Uiso 1 calc R . .
H57C H 0.1216 0.4452 0.9583 0.111 Uiso 1 calc R . .
C5 C 0.2866(3) 0.1890(3) -0.1363(3) 0.0307(8) Uani 1 d . . .
H5 H 0.2746 0.1849 -0.2012 0.037 Uiso 1 calc R . .
C58 C 0.2608(5) 0.5242(4) 0.9964(4) 0.0709(18) Uani 1 d . . .
H58A H 0.2426 0.5743 0.9646 0.085 Uiso 1 calc R . .
H58B H 0.3151 0.5526 1.0553 0.085 Uiso 1 calc R . .
C43 C 1.1365(3) 0.3985(4) 0.6398(4) 0.0498(12) Uani 1 d . . .
H43A H 1.1981 0.4304 0.6889 0.075 Uiso 1 calc R . .
H43B H 1.1368 0.4156 0.5807 0.075 Uiso 1 calc R . .
H43C H 1.1288 0.3312 0.6327 0.075 Uiso 1 calc R . .
C56 C 0.3979(5) 0.4259(5) 0.8585(5) 0.081(2) Uani 1 d . . .
H56A H 0.4512 0.4535 0.838 0.121 Uiso 1 calc R . .
H56B H 0.3424 0.3911 0.8038 0.121 Uiso 1 calc R . .
H56C H 0.4199 0.3838 0.8988 0.121 Uiso 1 calc R . .
C55 C 0.3678(5) 0.5013(4) 0.9117(5) 0.0681(16) Uani 1 d . . .
H55A H 0.4233 0.5361 0.9675 0.082 Uiso 1 calc R . .
H55B H 0.3476 0.5452 0.8719 0.082 Uiso 1 calc R . .
C51 C 1.0135(4) 0.5833(4) 0.8657(3) 0.0555(14) Uani 1 d . . .
H51A H 0.9516 0.5926 0.8723 0.083 Uiso 1 calc R . .
H51B H 1.0534 0.6427 0.8652 0.083 Uiso 1 calc R . .
H51C H 1.0482 0.559 0.9183 0.083 Uiso 1 calc R . .
F10 F 0.1929(6) 0.9505(6) 0.8728(5) 0.080(2) Uiso 0.510(6) d P 1 A
F44 F 0.0956(5) 0.8704(5) 0.9365(5) 0.072(2) Uiso 0.510(6) d P 1 A
F22 F 0.3123(4) 0.8841(4) 0.9380(4) 0.0527(16) Uiso 0.510(6) d P 1 A
F32 F 0.2827(6) 0.8185(6) 0.9698(6) 0.076(2) Uiso 0.490(6) d P 2 A
F34 F 0.1401(5) 0.8157(5) 0.9943(5) 0.067(2) Uiso 0.490(6) d P 2 A
F35 F 0.2436(5) 0.9127(5) 0.8690(5) 0.066(2) Uiso 0.490(6) d P 2 A
F33 F 0.1029(4) 0.9085(4) 0.8975(4) 0.0510(16) Uiso 0.490(6) d P 2 A
F30 F 0.1619(5) 0.7985(6) 0.8430(5) 0.054(2) Uiso 0.490(6) d P 2 A
F31 F 0.2412(5) 0.9477(5) 1.0301(5) 0.0346(19) Uiso 0.490(6) d P 2 A
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 Cu2 C2 177.54(16) . .
C28 Cu1 C31 177.95(14) . .
F5 P1 F4 91.63(17) . .
F5 P1 F6 90.17(15) . .
F4 P1 F6 89.73(15) . .
F5 P1 F2 89.73(16) . .
F4 P1 F2 178.64(16) . .
F6 P1 F2 90.35(16) . .
F5 P1 F1 90.65(14) . .
F4 P1 F1 90.10(15) . .
F6 P1 F1 179.16(15) . .
F2 P1 F1 89.80(15) . .
F5 P1 F3 179.01(17) . .
F4 P1 F3 89.36(15) . .
F6 P1 F3 89.86(14) . .
F2 P1 F3 89.28(14) . .
F1 P1 F3 89.32(13) . .
F30 P2 F35 73.1(4) . .
F30 P2 F44 92.3(4) . .
F35 P2 F44 123.3(4) . .
F30 P2 F9 99.2(4) . .
F35 P2 F9 138.6(4) . .
F44 P2 F9 97.2(4) . .
F30 P2 F32 88.3(4) . .
F35 P2 F32 94.2(4) . .
F44 P2 F32 140.9(4) . .
F9 P2 F32 44.4(4) . .
F30 P2 F31 176.8(4) . .
F35 P2 F31 103.7(4) . .
F44 P2 F31 89.2(4) . .
F9 P2 F31 83.4(4) . .
F32 P2 F31 92.2(4) . .
F30 P2 F8 165.0(4) . .
F35 P2 F8 92.8(4) . .
F44 P2 F8 91.1(4) . .
F9 P2 F8 94.9(4) . .
F32 P2 F8 98.1(4) . .
F31 P2 F8 12.0(4) . .
F30 P2 F33 86.8(4) . .
F35 P2 F33 90.5(4) . .
F44 P2 F33 33.2(3) . .
F9 P2 F33 130.4(4) . .
F32 P2 F33 172.0(4) . .
F31 P2 F33 93.0(3) . .
F8 P2 F33 88.2(3) . .
F30 P2 F34 99.8(4) . .
F35 P2 F34 172.0(4) . .
F44 P2 F34 52.4(4) . .
F9 P2 F34 44.8(3) . .
F32 P2 F34 89.0(4) . .
F31 P2 F34 83.4(4) . .
F8 P2 F34 93.9(4) . .
F33 P2 F34 85.5(3) . .
F30 P2 F22 92.5(4) . .
F35 P2 F22 52.8(3) . .
F44 P2 F22 172.3(4) . .
F9 P2 F22 87.9(3) . .
F32 P2 F22 45.2(3) . .
F31 P2 F22 85.7(3) . .
F8 P2 F22 82.7(3) . .
F33 P2 F22 141.4(3) . .
F34 P2 F22 132.4(3) . .
F30 P2 F10 86.6(4) . .
F35 P2 F10 37.1(3) . .
F44 P2 F10 89.1(4) . .
F9 P2 F10 171.3(4) . .
F32 P2 F10 129.9(4) . .
F31 P2 F10 90.7(4) . .
F8 P2 F10 78.9(4) . .
F33 P2 F10 56.1(4) . .
F34 P2 F10 140.9(4) . .
F22 P2 F10 85.2(4) . .
F30 P2 F7 15.7(3) . .
F35 P2 F7 88.3(4) . .
F44 P2 F7 87.0(3) . .
F9 P2 F7 85.3(4) . .
F32 P2 F7 83.3(4) . .
F31 P2 F7 167.4(4) . .
F8 P2 F7 178.1(3) . .
F33 P2 F7 90.3(3) . .
F34 P2 F7 84.8(4) . .
F22 P2 F7 99.2(3) . .
F10 P2 F7 101.2(4) . .
C58 O1 C55 114.4(5) . .
C31 N8 C32 110.7(3) . .
C31 N8 C54 124.9(3) . .
C32 N8 C54 124.4(3) . .
C2 N3 C3 111.0(3) . .
C2 N3 C23 125.5(3) . .
C3 N3 C23 123.4(3) . .
C31 N7 C33 111.2(3) . .
C31 N7 C35 123.5(3) . .
C33 N7 C35 125.2(3) . .
C28 N5 C30 111.1(3) . .
C28 N5 C45 123.8(3) . .
C30 N5 C45 125.0(3) . .
C27 C25 C26 112.2(3) 2_655 .
C27 C25 H25A 109.2 2_655 .
C26 C25 H25A 109.2 . .
C27 C25 H25B 109.2 2_655 .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C4 N1 C6 111.6(3) . .
C4 N1 C7 122.2(3) . .
C6 N1 C7 126.0(3) . .
C4 N2 C5 111.5(3) . .
C4 N2 C27 123.6(3) . .
C5 N2 C27 124.9(3) . .
C28 N6 C29 111.2(3) . .
C28 N6 C52 124.4(3) . .
C29 N6 C52 124.3(3) . .
C40 C35 C41 122.7(3) . .
C40 C35 N7 118.8(3) . .
C41 C35 N7 118.5(3) . .
N6 C52 C53 111.5(3) . .
N6 C52 H52A 109.3 . .
C53 C52 H52A 109.3 . .
N6 C52 H52B 109.3 . .
C53 C52 H52B 109.3 . .
H52A C52 H52B 108 . .
N8 C54 C53 111.9(3) . 2_756
N8 C54 H54A 109.2 . .
C53 C54 H54A 109.2 2_756 .
N8 C54 H54B 109.2 . .
C53 C54 H54B 109.2 2_756 .
H54A C54 H54B 107.9 . .
C10 C13 C12 122.2(4) . .
C10 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C37 C39 C38 119.0(3) . .
C37 C39 C42 120.6(4) . .
C38 C39 C42 120.4(4) . .
C44 C45 C46 122.8(3) . .
C44 C45 N5 118.5(3) . .
C46 C45 N5 118.7(3) . .
C13 C12 C14 118.4(3) . .
C13 C12 C15 120.3(4) . .
C14 C12 C15 121.3(4) . .
C5 C6 N1 106.2(3) . .
C5 C6 H6 126.9 . .
N1 C6 H6 126.9 . .
C8 C7 C10 122.1(3) . .
C8 C7 N1 119.6(3) . .
C10 C7 N1 118.3(3) . .
C2 N4 C1 111.2(3) . .
C2 N4 C26 123.7(3) . .
C1 N4 C26 125.1(3) . .
C35 C40 C37 117.2(3) . .
C35 C40 C34 121.8(3) . .
C37 C40 C34 121.0(3) . .
C54 C53 C52 110.1(3) 2_756 .
C54 C53 H53A 109.6 2_756 .
C52 C53 H53A 109.6 . .
C54 C53 H53B 109.6 2_756 .
C52 C53 H53B 109.6 . .
H53A C53 H53B 108.2 . .
N4 C26 C25 113.3(3) . .
N4 C26 H26A 108.9 . .
C25 C26 H26A 108.9 . .
N4 C26 H26B 108.9 . .
C25 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C21 C20 C19 122.0(3) . .
C21 C20 H20 119 . .
C19 C20 H20 119 . .
C39 C37 C40 122.2(4) . .
C39 C37 H37 118.9 . .
C40 C37 H37 118.9 . .
C12 C14 C8 121.8(4) . .
C12 C14 H14 119.1 . .
C8 C14 H14 119.1 . .
C13 C10 C7 117.6(3) . .
C13 C10 C11 121.6(3) . .
C7 C10 C11 120.8(3) . .
C41 C36 H36A 109.5 . .
C41 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C41 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C27 C25 112.0(3) . 2_655
N2 C27 H27A 109.2 . .
C25 C27 H27A 109.2 2_655 .
N2 C27 H27B 109.2 . .
C25 C27 H27B 109.2 2_655 .
H27A C27 H27B 107.9 . .
C35 C41 C38 117.7(3) . .
C35 C41 C36 121.4(3) . .
C38 C41 C36 120.9(3) . .
C30 C29 N6 107.1(3) . .
C30 C29 H29 126.4 . .
N6 C29 H29 126.4 . .
C39 C38 C41 121.2(4) . .
C39 C38 H38 119.4 . .
C41 C38 H38 119.4 . .
C3 C1 N4 106.5(3) . .
C3 C1 H1 126.7 . .
N4 C1 H1 126.7 . .
C7 C8 C14 117.9(3) . .
C7 C8 C9 121.0(3) . .
C14 C8 C9 121.1(3) . .
C16 C18 C19 122.1(3) . .
C16 C18 H18 119 . .
C19 C18 H18 119 . .
N1 C4 N2 103.7(3) . .
N1 C4 Cu2 125.6(3) . .
N2 C4 Cu2 130.7(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C50 C48 C46 121.7(4) . .
C50 C48 H48 119.1 . .
C46 C48 H48 119.1 . .
C1 C3 N3 106.9(3) . .
C1 C3 H3 126.5 . .
N3 C3 H3 126.5 . .
C16 C23 C21 122.6(3) . .
C16 C23 N3 119.0(3) . .
C21 C23 N3 118.4(3) . .
N8 C31 N7 104.4(3) . .
N8 C31 Cu1 130.5(3) . .
N7 C31 Cu1 125.1(2) . .
C18 C16 C23 117.7(3) . .
C18 C16 C17 120.6(3) . .
C23 C16 C17 121.7(3) . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C18 C19 C20 118.1(3) . .
C18 C19 C24 121.2(3) . .
C20 C19 C24 120.7(3) . .
C45 C44 C49 117.7(4) . .
C45 C44 C43 121.2(4) . .
C49 C44 C43 121.1(4) . .
C29 C30 N5 106.4(3) . .
C29 C30 H30 126.8 . .
N5 C30 H30 126.8 . .
C20 C21 C23 117.5(3) . .
C20 C21 C22 121.0(4) . .
C23 C21 C22 121.4(3) . .
N4 C2 N3 104.4(3) . .
N4 C2 Cu2 128.8(3) . .
N3 C2 Cu2 126.7(3) . .
C45 C46 C48 117.4(4) . .
C45 C46 C47 122.0(3) . .
C48 C46 C47 120.6(4) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C34 H34A 109.5 . .
C40 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C40 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C32 C33 N7 106.4(3) . .
C32 C33 H33 126.8 . .
N7 C33 H33 126.8 . .
N6 C28 N5 104.2(3) . .
N6 C28 Cu1 130.0(3) . .
N5 C28 Cu1 125.7(3) . .
C33 C32 N8 107.3(3) . .
C33 C32 H32 126.4 . .
N8 C32 H32 126.4 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C50 C49 C44 121.4(4) . .
C50 C49 H49 119.3 . .
C44 C49 H49 119.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C49 C50 C48 118.9(4) . .
C49 C50 C51 120.5(4) . .
C48 C50 C51 120.5(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C6 C5 N2 107.1(3) . .
C6 C5 H5 126.4 . .
N2 C5 H5 126.4 . .
O1 C58 C57 108.8(5) . .
O1 C58 H58A 109.9 . .
C57 C58 H58A 109.9 . .
O1 C58 H58B 109.9 . .
C57 C58 H58B 109.9 . .
H58A C58 H58B 108.3 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O1 C55 C56 109.1(5) . .
O1 C55 H55A 109.9 . .
C56 C55 H55A 109.9 . .
O1 C55 H55B 109.9 . .
C56 C55 H55B 109.9 . .
H55A C55 H55B 108.3 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 C4 1.898(4) .
Cu2 C2 1.903(4) .
Cu1 C28 1.902(3) .
Cu1 C31 1.904(3) .
P1 F5 1.586(3) .
P1 F4 1.593(3) .
P1 F6 1.603(3) .
P1 F2 1.603(3) .
P1 F1 1.607(2) .
P1 F3 1.614(2) .
P2 F30 1.532(8) .
P2 F35 1.533(7) .
P2 F44 1.537(7) .
P2 F9 1.539(7) .
P2 F32 1.566(8) .
P2 F31 1.594(7) .
P2 F8 1.616(7) .
P2 F33 1.618(6) .
P2 F34 1.630(7) .
P2 F22 1.634(6) .
P2 F10 1.662(8) .
P2 F7 1.672(6) .
O1 C58 1.401(7) .
O1 C55 1.407(7) .
N8 C31 1.351(4) .
N8 C32 1.393(5) .
N8 C54 1.468(4) .
N3 C2 1.358(5) .
N3 C3 1.389(4) .
N3 C23 1.447(4) .
N7 C31 1.360(4) .
N7 C33 1.387(5) .
N7 C35 1.444(4) .
N5 C28 1.360(4) .
N5 C30 1.391(5) .
N5 C45 1.450(4) .
C25 C27 1.524(5) 2_655
C25 C26 1.537(5) .
C25 H25A 0.99 .
C25 H25B 0.99 .
N1 C4 1.360(4) .
N1 C6 1.390(5) .
N1 C7 1.450(4) .
N2 C4 1.362(5) .
N2 C5 1.379(5) .
N2 C27 1.469(5) .
N6 C28 1.356(4) .
N6 C29 1.382(4) .
N6 C52 1.466(4) .
C35 C40 1.393(5) .
C35 C41 1.400(5) .
C52 C53 1.531(5) .
C52 H52A 0.99 .
C52 H52B 0.99 .
C54 C53 1.518(5) 2_756
C54 H54A 0.99 .
C54 H54B 0.99 .
C13 C10 1.388(5) .
C13 C12 1.388(6) .
C13 H13 0.95 .
C39 C37 1.383(6) .
C39 C38 1.393(6) .
C39 C42 1.516(5) .
C45 C44 1.389(5) .
C45 C46 1.390(5) .
C12 C14 1.393(6) .
C12 C15 1.517(5) .
C6 C5 1.347(5) .
C6 H6 0.95 .
C7 C8 1.393(5) .
C7 C10 1.404(5) .
N4 C2 1.357(4) .
N4 C1 1.390(5) .
N4 C26 1.467(4) .
C40 C37 1.404(5) .
C40 C34 1.503(5) .
C53 C54 1.518(5) 2_756
C53 H53A 0.99 .
C53 H53B 0.99 .
C26 H26A 0.99 .
C26 H26B 0.99 .
C20 C21 1.396(5) .
C20 C19 1.398(5) .
C20 H20 0.95 .
C37 H37 0.95 .
C14 C8 1.394(5) .
C14 H14 0.95 .
C10 C11 1.513(5) .
C36 C41 1.502(5) .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C27 C25 1.524(5) 2_655
C27 H27A 0.99 .
C27 H27B 0.99 .
C41 C38 1.409(5) .
C29 C30 1.345(5) .
C29 H29 0.95 .
C38 H38 0.95 .
C1 C3 1.346(5) .
C1 H1 0.95 .
C8 C9 1.509(5) .
C18 C16 1.393(5) .
C18 C19 1.393(5) .
C18 H18 0.95 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C48 C50 1.391(6) .
C48 C46 1.399(5) .
C48 H48 0.95 .
C3 H3 0.95 .
C23 C16 1.395(5) .
C23 C21 1.396(5) .
C16 C17 1.508(5) .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
C19 C24 1.501(5) .
C44 C49 1.402(6) .
C44 C43 1.503(6) .
C30 H30 0.95 .
C21 C22 1.502(5) .
C46 C47 1.511(6) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C47 H47A 0.98 .
C47 H47B 0.98 .
C47 H47C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C33 C32 1.338(5) .
C33 H33 0.95 .
C32 H32 0.95 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C49 C50 1.383(6) .
C49 H49 0.95 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C50 C51 1.524(6) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C57 C58 1.502(10) .
C57 H57A 0.98 .
C57 H57B 0.98 .
C57 H57C 0.98 .
C5 H5 0.95 .
C58 H58A 0.99 .
C58 H58B 0.99 .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
C56 C55 1.500(10) .
C56 H56A 0.98 .
C56 H56B 0.98 .
C56 H56C 0.98 .
C55 H55A 0.99 .
C55 H55B 0.99 .
C51 H51A 0.98 .
C51 H51B 0.98 .
C51 H51C 0.98 .
