#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/09/4310972.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_4310972
loop_
_publ_author_name
'Éric Fournier'
'Frédéric Lebrun'
'Marc Drouin'
'Andreas Decken'
'Pierre D. Harvey'
_publ_section_title
;
 Preparation and Solid-State Characterization of Mixed-Ligand
 Coordination/Organometallic Oligomers and Polymers of Copper(I) and
 Silver(I) Using Diphosphine and Mono- and Diisocyanide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3127
_journal_page_last               3135
_journal_paper_doi               10.1021/ic034806m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C65 H71 B2 Cu2 F8 N3 P4'
_chemical_formula_weight         1318.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.347(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.395(3)
_cell_length_b                   15.287(2)
_cell_length_c                   21.022(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6548.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12096
_diffrn_reflns_theta_full        71.98
_diffrn_reflns_theta_max         71.98
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.256
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1617P)²+4.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                9726
_reflns_number_total             12096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034806mrom20030711_101023.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6548.6(18)
_cod_database_code               4310972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29528(3) 0.42110(3) 0.18063(2) 0.02765(17) Uani 1 1 d . . .
Cu2 Cu 0.29223(3) 0.44263(3) 0.32713(3) 0.03051(17) Uani 1 1 d . . .
P1 P 0.26060(4) 0.56273(5) 0.17312(4) 0.0235(2) Uani 1 1 d . . .
P2 P 0.25209(4) 0.57915(5) 0.31482(4) 0.0211(2) Uani 1 1 d . . .
P3 P 0.22565(4) 0.32414(5) 0.32728(4) 0.0214(2) Uani 1 1 d . . .
P4 P 0.21784(4) 0.31525(5) 0.18297(4) 0.0225(2) Uani 1 1 d . . .
N1 N 0.36063(17) 0.4297(2) 0.45954(16) 0.0356(7) Uani 1 1 d . . .
N2 N 0.42290(16) 0.3961(2) 0.26078(15) 0.0318(7) Uani 1 1 d . . .
N3 N 0.35514(17) 0.3958(2) 0.04871(15) 0.0361(7) Uani 1 1 d . . .
C1 C 0.32789(17) 0.6409(2) 0.16714(15) 0.0256(7) Uani 1 1 d . . .
C2 C 0.31849(19) 0.7312(2) 0.17133(18) 0.0338(8) Uani 1 1 d . . .
H2 H 0.2765 0.7540 0.1745 0.041 Uiso 1 1 calc . . .
C3 C 0.3721(2) 0.7863(3) 0.1708(2) 0.0419(9) Uani 1 1 d . . .
H3 H 0.3658 0.8464 0.1743 0.050 Uiso 1 1 calc . . .
C4 C 0.4349(2) 0.7543(3) 0.16498(19) 0.0410(9) Uani 1 1 d . . .
H4 H 0.4704 0.7924 0.1644 0.049 Uiso 1 1 calc . . .
C5 C 0.44452(19) 0.6651(3) 0.16002(18) 0.0383(9) Uani 1 1 d . . .
H5 H 0.4866 0.6429 0.1560 0.046 Uiso 1 1 calc . . .
C6 C 0.39118(18) 0.6089(2) 0.16108(17) 0.0304(7) Uani 1 1 d . . .
H6 H 0.3978 0.5490 0.1577 0.036 Uiso 1 1 calc . . .
C7 C 0.20879(18) 0.5814(2) 0.10164(16) 0.0295(7) Uani 1 1 d . . .
C8 C 0.1423(2) 0.5598(3) 0.10048(18) 0.0407(9) Uani 1 1 d . . .
H8 H 0.1228 0.5432 0.1378 0.049 Uiso 1 1 calc . . .
C9 C 0.1055(2) 0.5630(4) 0.0440(2) 0.0503(11) Uani 1 1 d . . .
H9 H 0.0609 0.5499 0.0438 0.060 Uiso 1 1 calc . . .
C10 C 0.1339(2) 0.5853(3) -0.01205(19) 0.0489(11) Uani 1 1 d . . .
H10 H 0.1089 0.5855 -0.0500 0.059 Uiso 1 1 calc . . .
C11 C 0.2000(2) 0.6075(3) -0.01186(17) 0.0427(10) Uani 1 1 d . . .
H11 H 0.2192 0.6244 -0.0493 0.051 Uiso 1 1 calc . . .
C12 C 0.2373(2) 0.6040(3) 0.04542(17) 0.0359(8) Uani 1 1 d . . .
H12 H 0.2818 0.6171 0.0457 0.043 Uiso 1 1 calc . . .
C13 C 0.31011(17) 0.6688(2) 0.32707(15) 0.0246(7) Uani 1 1 d . . .
C14 C 0.28809(18) 0.7539(2) 0.33183(19) 0.0342(8) Uani 1 1 d . . .
H14 H 0.2433 0.7654 0.3323 0.041 Uiso 1 1 calc . . .
C15 C 0.3326(2) 0.8218(2) 0.3359(2) 0.0442(10) Uani 1 1 d . . .
H15 H 0.3176 0.8789 0.3397 0.053 Uiso 1 1 calc . . .
C16 C 0.3989(2) 0.8063(3) 0.33431(19) 0.0386(9) Uani 1 1 d . . .
H16 H 0.4283 0.8527 0.3360 0.046 Uiso 1 1 calc . . .
C17 C 0.42140(18) 0.7216(3) 0.33018(18) 0.0351(8) Uani 1 1 d . . .
H17 H 0.4662 0.7105 0.3298 0.042 Uiso 1 1 calc . . .
C18 C 0.37673(18) 0.6526(2) 0.32664(16) 0.0289(7) Uani 1 1 d . . .
H18 H 0.3919 0.5953 0.3240 0.035 Uiso 1 1 calc . . .
C19 C 0.19175(17) 0.6021(2) 0.37362(16) 0.0257(7) Uani 1 1 d . . .
C20 C 0.1274(2) 0.6256(3) 0.35978(18) 0.0386(9) Uani 1 1 d . . .
H20 H 0.1129 0.6336 0.3177 0.046 Uiso 1 1 calc . . .
C21 C 0.0841(2) 0.6375(4) 0.4088(2) 0.0480(11) Uani 1 1 d . . .
H21 H 0.0407 0.6528 0.3992 0.058 Uiso 1 1 calc . . .
C22 C 0.1056(2) 0.6265(3) 0.4714(2) 0.0481(11) Uani 1 1 d . . .
H22 H 0.0765 0.6338 0.5040 0.058 Uiso 1 1 calc . . .
C23 C 0.1702(2) 0.6045(3) 0.48568(19) 0.0481(11) Uani 1 1 d . . .
H23 H 0.1850 0.5983 0.5279 0.058 Uiso 1 1 calc . . .
C24 C 0.2125(2) 0.5917(3) 0.43765(18) 0.0409(9) Uani 1 1 d . . .
H24 H 0.2557 0.5759 0.4476 0.049 Uiso 1 1 calc . . .
C25 C 0.16760(16) 0.3229(2) 0.39101(15) 0.0253(7) Uani 1 1 d . . .
C26 C 0.17795(19) 0.2701(3) 0.44482(17) 0.0356(8) Uani 1 1 d . . .
H26 H 0.2140 0.2328 0.4477 0.043 Uiso 1 1 calc . . .
C27 C 0.1344(2) 0.2732(3) 0.49396(19) 0.0493(11) Uani 1 1 d . . .
H27 H 0.1408 0.2374 0.5294 0.059 Uiso 1 1 calc . . .
C28 C 0.0818(2) 0.3293(4) 0.4900(2) 0.0509(12) Uani 1 1 d . . .
H28 H 0.0528 0.3316 0.5230 0.061 Uiso 1 1 calc . . .
C29 C 0.0716(2) 0.3825(3) 0.4371(2) 0.0459(10) Uani 1 1 d . . .
H29 H 0.0358 0.4202 0.4347 0.055 Uiso 1 1 calc . . .
C30 C 0.11468(19) 0.3798(3) 0.38788(18) 0.0355(8) Uani 1 1 d . . .
H30 H 0.1081 0.4161 0.3527 0.043 Uiso 1 1 calc . . .
C31 C 0.26946(16) 0.2211(2) 0.33612(15) 0.0236(6) Uani 1 1 d . . .
C32 C 0.23856(17) 0.1398(2) 0.32976(16) 0.0288(7) Uani 1 1 d . . .
H32 H 0.1933 0.1370 0.3227 0.035 Uiso 1 1 calc . . .
C33 C 0.2749(2) 0.0636(2) 0.33395(19) 0.0347(8) Uani 1 1 d . . .
H33 H 0.2537 0.0098 0.3305 0.042 Uiso 1 1 calc . . .
C34 C 0.3424(2) 0.0664(2) 0.34323(18) 0.0332(8) Uani 1 1 d . . .
H34 H 0.3668 0.0149 0.3445 0.040 Uiso 1 1 calc . . .
C35 C 0.37322(17) 0.1459(2) 0.35051(15) 0.0268(7) Uani 1 1 d . . .
H35 H 0.4184 0.1478 0.3581 0.032 Uiso 1 1 calc . . .
C36 C 0.33822(16) 0.2227(2) 0.34674(15) 0.0247(7) Uani 1 1 d . . .
H36 H 0.3600 0.2760 0.3512 0.030 Uiso 1 1 calc . . .
C37 C 0.24815(16) 0.2036(2) 0.17577(15) 0.0247(7) Uani 1 1 d . . .
C38 C 0.3150(2) 0.1869(3) 0.18216(17) 0.0354(8) Uani 1 1 d . . .
H38 H 0.3448 0.2328 0.1867 0.043 Uiso 1 1 calc . . .
C39 C 0.3371(2) 0.1001(3) 0.18172(19) 0.0487(12) Uani 1 1 d . . .
H39 H 0.3817 0.0879 0.1865 0.058 Uiso 1 1 calc . . .
C40 C 0.2921(3) 0.0325(3) 0.1741(2) 0.0557(13) Uani 1 1 d . . .
H40 H 0.3069 -0.0250 0.1737 0.067 Uiso 1 1 calc . . .
C41 C 0.2263(3) 0.0493(3) 0.1671(2) 0.0498(11) Uani 1 1 d . . .
H41 H 0.1965 0.0035 0.1627 0.060 Uiso 1 1 calc . . .
C42 C 0.2048(2) 0.1347(3) 0.16678(18) 0.0367(8) Uani 1 1 d . . .
H42 H 0.1602 0.1463 0.1604 0.044 Uiso 1 1 calc . . .
C43 C 0.15504(18) 0.3194(2) 0.11868(17) 0.0314(8) Uani 1 1 d . . .
C44 C 0.1764(2) 0.3045(4) 0.05705(18) 0.0471(11) Uani 1 1 d . . .
H44 H 0.2204 0.2929 0.0508 0.057 Uiso 1 1 calc . . .
C45 C 0.1321(2) 0.3070(4) 0.0055(2) 0.0572(13) Uani 1 1 d . . .
H45 H 0.1465 0.2968 -0.0352 0.069 Uiso 1 1 calc . . .
C46 C 0.0677(3) 0.3242(4) 0.0140(2) 0.0567(13) Uani 1 1 d . . .
H46 H 0.0381 0.3262 -0.0209 0.068 Uiso 1 1 calc . . .
C47 C 0.0463(2) 0.3387(4) 0.0740(2) 0.0585(13) Uani 1 1 d . . .
H47 H 0.0022 0.3503 0.0797 0.070 Uiso 1 1 calc . . .
C48 C 0.0902(2) 0.3363(3) 0.12694(19) 0.0425(10) Uani 1 1 d . . .
H48 H 0.0752 0.3461 0.1675 0.051 Uiso 1 1 calc . . .
C49 C 0.21062(16) 0.6033(2) 0.23787(15) 0.0249(7) Uani 1 1 d . . .
H49A H 0.2042 0.6659 0.2335 0.030 Uiso 1 1 calc . . .
H49B H 0.1679 0.5754 0.2355 0.030 Uiso 1 1 calc . . .
C50 C 0.17131(17) 0.3108(2) 0.25612(15) 0.0263(7) Uani 1 1 d . . .
H50A H 0.1385 0.3568 0.2550 0.032 Uiso 1 1 calc . . .
H50B H 0.1488 0.2551 0.2582 0.032 Uiso 1 1 calc . . .
C51 C 0.34487(19) 0.4355(2) 0.40669(17) 0.0302(7) Uani 1 1 d . . .
C52 C 0.3720(2) 0.4221(3) 0.5285(2) 0.0445(10) Uani 1 1 d . . .
C53 C 0.3663(3) 0.5149(4) 0.5562(2) 0.0656(15) Uani 1 1 d . . .
H53A H 0.3226 0.5367 0.5478 0.098 Uiso 1 1 calc . . .
H53B H 0.3972 0.5528 0.5367 0.098 Uiso 1 1 calc . . .
H53C H 0.3754 0.5132 0.6013 0.098 Uiso 1 1 calc . . .
C54 C 0.4397(3) 0.3846(4) 0.5409(2) 0.0600(13) Uani 1 1 d . . .
H54A H 0.4418 0.3273 0.5224 0.090 Uiso 1 1 calc . . .
H54B H 0.4488 0.3807 0.5860 0.090 Uiso 1 1 calc . . .
H54C H 0.4715 0.4219 0.5222 0.090 Uiso 1 1 calc . . .
C55 C 0.3198(3) 0.3619(5) 0.5533(3) 0.0755(18) Uani 1 1 d . . .
H55A H 0.2774 0.3883 0.5462 0.113 Uiso 1 1 calc . . .
H55B H 0.3280 0.3524 0.5980 0.113 Uiso 1 1 calc . . .
H55C H 0.3211 0.3070 0.5312 0.113 Uiso 1 1 calc . . .
C56 C 0.3695(2) 0.4079(3) 0.2494(2) 0.0417(10) Uani 1 1 d . . .
C57 C 0.4930(2) 0.3923(4) 0.2779(3) 0.0601(13) Uani 1 1 d . . .
C58 C 0.5277(4) 0.3836(6) 0.2188(4) 0.099(2) Uani 1 1 d . . .
H58A H 0.5184 0.4334 0.1922 0.149 Uiso 1 1 calc . . .
H58B H 0.5134 0.3313 0.1970 0.149 Uiso 1 1 calc . . .
H58C H 0.5740 0.3803 0.2284 0.149 Uiso 1 1 calc . . .
C59 C 0.5060(3) 0.3178(4) 0.3244(3) 0.0671(15) Uani 1 1 d . . .
H59A H 0.4801 0.3259 0.3611 0.101 Uiso 1 1 calc . . .
H59B H 0.5517 0.3169 0.3372 0.101 Uiso 1 1 calc . . .
H59C H 0.4943 0.2633 0.3042 0.101 Uiso 1 1 calc . . .
C60 C 0.5098(3) 0.4822(4) 0.3106(3) 0.0750(17) Uani 1 1 d . . .
H60A H 0.5024 0.5287 0.2804 0.112 Uiso 1 1 calc . . .
H60B H 0.5550 0.4824 0.3253 0.112 Uiso 1 1 calc . . .
H60C H 0.4823 0.4906 0.3461 0.112 Uiso 1 1 calc . . .
C61 C 0.33809(19) 0.4018(2) 0.09953(18) 0.0325(8) Uani 1 1 d . . .
C62 C 0.3750(2) 0.3889(3) -0.0173(2) 0.0462(10) Uani 1 1 d . . .
C63 C 0.4314(4) 0.3252(4) -0.0184(3) 0.088(2) Uani 1 1 d . . .
H63A H 0.4165 0.2681 -0.0066 0.132 Uiso 1 1 calc . . .
H63B H 0.4657 0.3439 0.0112 0.132 Uiso 1 1 calc . . .
H63C H 0.4480 0.3230 -0.0604 0.132 Uiso 1 1 calc . . .
C64 C 0.3950(3) 0.4807(3) -0.0372(2) 0.0546(12) Uani 1 1 d . . .
H64A H 0.3577 0.5188 -0.0364 0.082 Uiso 1 1 calc . . .
H64B H 0.4109 0.4789 -0.0796 0.082 Uiso 1 1 calc . . .
H64C H 0.4289 0.5020 -0.0083 0.082 Uiso 1 1 calc . . .
C65 C 0.3161(3) 0.3574(4) -0.0570(2) 0.0677(16) Uani 1 1 d . . .
H65A H 0.2815 0.3999 -0.0554 0.102 Uiso 1 1 calc . . .
H65B H 0.3012 0.3027 -0.0404 0.102 Uiso 1 1 calc . . .
H65C H 0.3282 0.3497 -0.1003 0.102 Uiso 1 1 calc . . .
B1 B 0.0086(2) 0.4781(4) 0.2504(3) 0.0464(11) Uani 1 1 d . . .
F1 F -0.00908(15) 0.5077(2) 0.30914(18) 0.0753(10) Uani 1 1 d . . .
F2 F -0.02389(19) 0.5199(3) 0.2020(2) 0.1014(15) Uani 1 1 d . . .
F3 F -0.00418(14) 0.38911(18) 0.24671(15) 0.0584(7) Uani 1 1 d . . .
F4 F 0.07684(11) 0.48879(17) 0.24491(11) 0.0441(6) Uani 1 1 d . . .
B2 B 0.6264(2) 0.6326(4) 0.2474(3) 0.0456(11) Uani 1 1 d . . .
F5 F 0.6574(2) 0.5733(3) 0.28754(18) 0.0907(12) Uani 1 1 d . . .
F6 F 0.6745(2) 0.6825(3) 0.2227(2) 0.1155(18) Uani 1 1 d . . .
F7 F 0.5834(2) 0.6770(3) 0.2815(2) 0.1045(15) Uani 1 1 d . . .
F8 F 0.59618(13) 0.5886(2) 0.19725(13) 0.0540(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
_geom_angle_publ_flag
C61 Cu1 C56 104.72(18) . . ?
C61 Cu1 P4 104.25(12) . . ?
C56 Cu1 P4 114.08(11) . . ?
C61 Cu1 P1 103.27(11) . . ?
C56 Cu1 P1 111.01(12) . . ?
P4 Cu1 P1 117.74(4) . . ?
C51 Cu2 P2 109.53(11) . . ?
C51 Cu2 P3 105.25(11) . . ?
P2 Cu2 P3 121.75(4) . . ?
C51 Cu2 C56 102.70(15) . . ?
P2 Cu2 C56 112.10(10) . . ?
P3 Cu2 C56 103.69(10) . . ?
C7 P1 C1 104.60(16) . . ?
C7 P1 C49 103.69(16) . . ?
C1 P1 C49 105.70(15) . . ?
C7 P1 Cu1 111.93(12) . . ?
C1 P1 Cu1 113.19(12) . . ?
C49 P1 Cu1 116.60(11) . . ?
C19 P2 C13 102.31(15) . . ?
C19 P2 C49 105.14(16) . . ?
C13 P2 C49 104.32(15) . . ?
C19 P2 Cu2 110.76(11) . . ?
C13 P2 Cu2 116.70(11) . . ?
C49 P2 Cu2 116.13(11) . . ?
C31 P3 C25 104.31(15) . . ?
C31 P3 C50 105.37(15) . . ?
C25 P3 C50 102.06(15) . . ?
C31 P3 Cu2 113.66(11) . . ?
C25 P3 Cu2 114.63(11) . . ?
C50 P3 Cu2 115.45(11) . . ?
C37 P4 C43 101.62(16) . . ?
C37 P4 C50 102.87(15) . . ?
C43 P4 C50 104.47(17) . . ?
C37 P4 Cu1 115.35(11) . . ?
C43 P4 Cu1 115.35(13) . . ?
C50 P4 Cu1 115.38(11) . . ?
C51 N1 C52 172.9(4) . . ?
C56 N2 C57 172.8(4) . . ?
C61 N3 C62 178.2(4) . . ?
C6 C1 C2 118.9(3) . . ?
C6 C1 P1 118.6(3) . . ?
C2 C1 P1 122.4(3) . . ?
C3 C2 C1 119.5(4) . . ?
C2 C3 C4 121.4(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 119.7(4) . . ?
C5 C6 C1 121.0(3) . . ?
C12 C7 C8 119.1(3) . . ?
C12 C7 P1 119.6(3) . . ?
C8 C7 P1 120.5(3) . . ?
C9 C8 C7 120.1(4) . . ?
C10 C9 C8 120.8(4) . . ?
C9 C10 C11 120.0(4) . . ?
C10 C11 C12 119.1(4) . . ?
C7 C12 C11 120.8(4) . . ?
C18 C13 C14 119.5(3) . . ?
C18 C13 P2 119.8(3) . . ?
C14 C13 P2 120.5(3) . . ?
C15 C14 C13 119.9(4) . . ?
C16 C15 C14 121.0(4) . . ?
C15 C16 C17 119.7(4) . . ?
C16 C17 C18 119.7(3) . . ?
C13 C18 C17 120.3(3) . . ?
C20 C19 C24 118.6(3) . . ?
C20 C19 P2 124.9(3) . . ?
C24 C19 P2 116.5(3) . . ?
C19 C20 C21 120.2(4) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 119.9(4) . . ?
C24 C23 C22 119.9(4) . . ?
C23 C24 C19 121.2(4) . . ?
C30 C25 C26 119.5(3) . . ?
C30 C25 P3 119.1(3) . . ?
C26 C25 P3 121.3(3) . . ?
C27 C26 C25 120.0(4) . . ?
C28 C27 C26 119.9(4) . . ?
C27 C28 C29 120.3(4) . . ?
C30 C29 C28 120.2(4) . . ?
C29 C30 C25 120.0(4) . . ?
C32 C31 C36 118.1(3) . . ?
C32 C31 P3 122.9(3) . . ?
C36 C31 P3 118.9(2) . . ?
C33 C32 C31 120.4(3) . . ?
C32 C33 C34 120.7(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 121.0(3) . . ?
C35 C36 C31 120.3(3) . . ?
C42 C37 C38 119.5(3) . . ?
C42 C37 P4 120.4(3) . . ?
C38 C37 P4 119.9(3) . . ?
C37 C38 C39 119.2(4) . . ?
C40 C39 C38 119.7(4) . . ?
C41 C40 C39 121.0(4) . . ?
C40 C41 C42 119.3(4) . . ?
C41 C42 C37 121.2(4) . . ?
C48 C43 C44 119.2(3) . . ?
C48 C43 P4 124.5(3) . . ?
C44 C43 P4 116.3(3) . . ?
C45 C44 C43 120.1(4) . . ?
C46 C45 C44 120.5(4) . . ?
C45 C46 C47 119.8(4) . . ?
C46 C47 C48 120.8(4) . . ?
C43 C48 C47 119.7(4) . . ?
P2 C49 P1 109.60(17) . . ?
P3 C50 P4 111.21(18) . . ?
N1 C51 Cu2 162.9(4) . . ?
N1 C52 C54 108.0(4) . . ?
N1 C52 C55 107.7(4) . . ?
C54 C52 C55 111.2(5) . . ?
N1 C52 C53 106.8(4) . . ?
C54 C52 C53 111.6(4) . . ?
C55 C52 C53 111.4(5) . . ?
N2 C56 Cu1 147.7(4) . . ?
N2 C56 Cu2 123.7(4) . . ?
Cu1 C56 Cu2 88.41(17) . . ?
C58 C57 N2 107.4(6) . . ?
C58 C57 C59 113.7(6) . . ?
N2 C57 C59 109.4(4) . . ?
C58 C57 C60 110.3(6) . . ?
N2 C57 C60 105.5(4) . . ?
C59 C57 C60 110.3(5) . . ?
N3 C61 Cu1 170.4(3) . . ?
N3 C62 C63 107.5(4) . . ?
N3 C62 C65 107.5(4) . . ?
C63 C62 C65 112.0(5) . . ?
N3 C62 C64 106.4(4) . . ?
C63 C62 C64 112.2(4) . . ?
C65 C62 C64 110.9(4) . . ?
F2 B1 F1 112.4(5) . . ?
F2 B1 F3 109.6(4) . . ?
F1 B1 F3 108.5(4) . . ?
F2 B1 F4 109.8(4) . . ?
F1 B1 F4 109.4(4) . . ?
F3 B1 F4 107.0(4) . . ?
F7 B2 F6 114.7(5) . . ?
F7 B2 F5 107.5(5) . . ?
F6 B2 F5 106.4(5) . . ?
F7 B2 F8 112.0(4) . . ?
F6 B2 F8 106.8(4) . . ?
F5 B2 F8 109.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C61 1.969(4) . ?
Cu1 C56 2.059(4) . ?
Cu1 P4 2.2631(10) . ?
Cu1 P1 2.2811(10) . ?
Cu2 C51 1.953(4) . ?
Cu2 P2 2.2528(9) . ?
Cu2 P3 2.2639(10) . ?
Cu2 C56 2.376(5) . ?
P1 C7 1.824(3) . ?
P1 C1 1.828(3) . ?
P1 C49 1.841(3) . ?
P2 C19 1.814(3) . ?
P2 C13 1.822(3) . ?
P2 C49 1.832(3) . ?
P3 C31 1.816(3) . ?
P3 C25 1.824(3) . ?
P3 C50 1.836(3) . ?
P4 C37 1.824(3) . ?
P4 C43 1.825(4) . ?
P4 C50 1.841(3) . ?
N1 C51 1.147(5) . ?
N1 C52 1.464(5) . ?
N2 C56 1.121(5) . ?
N2 C57 1.460(6) . ?
N3 C61 1.141(5) . ?
N3 C62 1.466(5) . ?
C1 C6 1.391(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.381(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.387(5) . ?
C7 C12 1.382(5) . ?
C7 C8 1.395(6) . ?
C8 C9 1.379(6) . ?
C9 C10 1.377(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.399(5) . ?
C13 C18 1.381(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.380(6) . ?
C15 C16 1.373(6) . ?
C16 C17 1.378(6) . ?
C17 C18 1.394(5) . ?
C19 C20 1.379(5) . ?
C19 C24 1.403(5) . ?
C20 C21 1.397(5) . ?
C21 C22 1.381(6) . ?
C22 C23 1.381(7) . ?
C23 C24 1.368(6) . ?
C25 C30 1.385(5) . ?
C25 C26 1.399(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.372(7) . ?
C28 C29 1.388(6) . ?
C29 C30 1.385(5) . ?
C31 C32 1.397(5) . ?
C31 C36 1.411(5) . ?
C32 C33 1.382(5) . ?
C33 C34 1.385(6) . ?
C34 C35 1.374(5) . ?
C35 C36 1.374(5) . ?
C37 C42 1.383(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.400(6) . ?
C39 C40 1.387(8) . ?
C40 C41 1.367(8) . ?
C41 C42 1.379(6) . ?
C43 C48 1.366(6) . ?
C43 C44 1.402(5) . ?
C44 C45 1.382(6) . ?
C45 C46 1.358(7) . ?
C46 C47 1.370(7) . ?
C47 C48 1.398(6) . ?
C52 C54 1.507(7) . ?
C52 C55 1.515(7) . ?
C52 C53 1.540(7) . ?
C57 C58 1.460(9) . ?
C57 C59 1.517(7) . ?
C57 C60 1.569(9) . ?
C62 C63 1.509(7) . ?
C62 C65 1.513(8) . ?
C62 C64 1.524(6) . ?
B1 F2 1.353(6) . ?
B1 F1 1.376(6) . ?
B1 F3 1.387(6) . ?
B1 F4 1.410(5) . ?
B2 F7 1.339(6) . ?
B2 F6 1.361(6) . ?
B2 F5 1.375(7) . ?
B2 F8 1.375(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C61 Cu1 P1 C7 55.37(18) . . . . ?
C56 Cu1 P1 C7 167.10(19) . . . . ?
P4 Cu1 P1 C7 -58.82(14) . . . . ?
C61 Cu1 P1 C1 -62.54(16) . . . . ?
C56 Cu1 P1 C1 49.19(18) . . . . ?
P4 Cu1 P1 C1 -176.73(11) . . . . ?
C61 Cu1 P1 C49 174.52(17) . . . . ?
C56 Cu1 P1 C49 -73.76(19) . . . . ?
P4 Cu1 P1 C49 60.33(13) . . . . ?
C51 Cu2 P2 C19 -68.23(17) . . . . ?
P3 Cu2 P2 C19 54.97(13) . . . . ?
C56 Cu2 P2 C19 178.45(17) . . . . ?
C51 Cu2 P2 C13 48.25(17) . . . . ?
P3 Cu2 P2 C13 171.45(12) . . . . ?
C56 Cu2 P2 C13 -65.07(17) . . . . ?
C51 Cu2 P2 C49 171.96(17) . . . . ?
P3 Cu2 P2 C49 -64.83(13) . . . . ?
C56 Cu2 P2 C49 58.65(17) . . . . ?
C51 Cu2 P3 C31 -56.15(16) . . . . ?
P2 Cu2 P3 C31 178.67(11) . . . . ?
C56 Cu2 P3 C31 51.36(15) . . . . ?
C51 Cu2 P3 C25 63.70(17) . . . . ?
P2 Cu2 P3 C25 -61.48(13) . . . . ?
C56 Cu2 P3 C25 171.21(16) . . . . ?
C51 Cu2 P3 C50 -178.09(17) . . . . ?
P2 Cu2 P3 C50 56.73(13) . . . . ?
C56 Cu2 P3 C50 -70.57(16) . . . . ?
C61 Cu1 P4 C37 56.66(16) . . . . ?
C56 Cu1 P4 C37 -56.95(19) . . . . ?
P1 Cu1 P4 C37 170.31(11) . . . . ?
C61 Cu1 P4 C43 -61.45(18) . . . . ?
C56 Cu1 P4 C43 -175.1(2) . . . . ?
P1 Cu1 P4 C43 52.21(14) . . . . ?
C61 Cu1 P4 C50 176.50(17) . . . . ?
C56 Cu1 P4 C50 62.89(19) . . . . ?
P1 Cu1 P4 C50 -69.85(13) . . . . ?
C7 P1 C1 C6 -115.6(3) . . . . ?
C49 P1 C1 C6 135.3(3) . . . . ?
Cu1 P1 C1 C6 6.5(3) . . . . ?
C7 P1 C1 C2 67.3(3) . . . . ?
C49 P1 C1 C2 -41.8(3) . . . . ?
Cu1 P1 C1 C2 -170.6(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
P1 C1 C2 C3 175.6(3) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
P1 C1 C6 C5 -176.3(3) . . . . ?
C1 P1 C7 C12 34.9(3) . . . . ?
C49 P1 C7 C12 145.5(3) . . . . ?
Cu1 P1 C7 C12 -88.0(3) . . . . ?
C1 P1 C7 C8 -155.3(3) . . . . ?
C49 P1 C7 C8 -44.8(4) . . . . ?
Cu1 P1 C7 C8 81.7(3) . . . . ?
C12 C7 C8 C9 -1.5(7) . . . . ?
P1 C7 C8 C9 -171.2(4) . . . . ?
C7 C8 C9 C10 1.6(8) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C9 C10 C11 C12 2.0(8) . . . . ?
C8 C7 C12 C11 1.6(6) . . . . ?
P1 C7 C12 C11 171.5(3) . . . . ?
C10 C11 C12 C7 -1.9(7) . . . . ?
C19 P2 C13 C18 137.8(3) . . . . ?
C49 P2 C13 C18 -112.8(3) . . . . ?
Cu2 P2 C13 C18 16.8(3) . . . . ?
C19 P2 C13 C14 -47.3(3) . . . . ?
C49 P2 C13 C14 62.1(3) . . . . ?
Cu2 P2 C13 C14 -168.3(3) . . . . ?
C18 C13 C14 C15 0.2(6) . . . . ?
P2 C13 C14 C15 -174.7(3) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C17 -1.5(7) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
P2 C13 C18 C17 174.2(3) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C13 P2 C19 C20 113.4(4) . . . . ?
C49 P2 C19 C20 4.7(4) . . . . ?
Cu2 P2 C19 C20 -121.5(3) . . . . ?
C13 P2 C19 C24 -69.0(3) . . . . ?
C49 P2 C19 C24 -177.7(3) . . . . ?
Cu2 P2 C19 C24 56.1(3) . . . . ?
C24 C19 C20 C21 -0.9(6) . . . . ?
P2 C19 C20 C21 176.7(4) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C24 -1.5(8) . . . . ?
C22 C23 C24 C19 1.2(8) . . . . ?
C20 C19 C24 C23 0.0(7) . . . . ?
P2 C19 C24 C23 -177.8(4) . . . . ?
C31 P3 C25 C30 -162.6(3) . . . . ?
C50 P3 C25 C30 -53.0(3) . . . . ?
Cu2 P3 C25 C30 72.5(3) . . . . ?
C31 P3 C25 C26 21.8(3) . . . . ?
C50 P3 C25 C26 131.4(3) . . . . ?
Cu2 P3 C25 C26 -103.1(3) . . . . ?
C30 C25 C26 C27 1.6(6) . . . . ?
P3 C25 C26 C27 177.2(4) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 C29 0.4(8) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C28 C29 C30 C25 0.8(7) . . . . ?
C26 C25 C30 C29 -1.5(6) . . . . ?
P3 C25 C30 C29 -177.2(3) . . . . ?
C25 P3 C31 C32 62.4(3) . . . . ?
C50 P3 C31 C32 -44.7(3) . . . . ?
Cu2 P3 C31 C32 -172.1(2) . . . . ?
C25 P3 C31 C36 -120.9(3) . . . . ?
C50 P3 C31 C36 132.1(3) . . . . ?
Cu2 P3 C31 C36 4.7(3) . . . . ?
C36 C31 C32 C33 0.1(5) . . . . ?
P3 C31 C32 C33 176.9(3) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C32 C33 C34 C35 2.3(6) . . . . ?
C33 C34 C35 C36 -2.0(5) . . . . ?
C34 C35 C36 C31 0.9(5) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
P3 C31 C36 C35 -176.8(2) . . . . ?
C43 P4 C37 C42 -44.5(3) . . . . ?
C50 P4 C37 C42 63.5(3) . . . . ?
Cu1 P4 C37 C42 -170.1(2) . . . . ?
C43 P4 C37 C38 138.4(3) . . . . ?
C50 P4 C37 C38 -113.7(3) . . . . ?
Cu1 P4 C37 C38 12.8(3) . . . . ?
C42 C37 C38 C39 -2.3(5) . . . . ?
P4 C37 C38 C39 174.8(3) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C40 C41 C42 C37 -2.5(6) . . . . ?
C38 C37 C42 C41 3.2(5) . . . . ?
P4 C37 C42 C41 -173.9(3) . . . . ?
C37 P4 C43 C48 120.2(4) . . . . ?
C50 P4 C43 C48 13.5(4) . . . . ?
Cu1 P4 C43 C48 -114.3(4) . . . . ?
C37 P4 C43 C44 -60.1(4) . . . . ?
C50 P4 C43 C44 -166.8(3) . . . . ?
Cu1 P4 C43 C44 65.4(4) . . . . ?
C48 C43 C44 C45 0.1(7) . . . . ?
P4 C43 C44 C45 -179.6(4) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C47 -0.4(9) . . . . ?
C45 C46 C47 C48 0.2(9) . . . . ?
C44 C43 C48 C47 -0.3(7) . . . . ?
P4 C43 C48 C47 179.4(4) . . . . ?
C46 C47 C48 C43 0.1(9) . . . . ?
C19 P2 C49 P1 -169.10(17) . . . . ?
C13 P2 C49 P1 83.6(2) . . . . ?
Cu2 P2 C49 P1 -46.3(2) . . . . ?
C7 P1 C49 P2 174.24(17) . . . . ?
C1 P1 C49 P2 -76.0(2) . . . . ?
Cu1 P1 C49 P2 50.7(2) . . . . ?
C31 P3 C50 P4 -74.1(2) . . . . ?
C25 P3 C50 P4 177.20(18) . . . . ?
Cu2 P3 C50 P4 52.2(2) . . . . ?
C37 P4 C50 P3 83.4(2) . . . . ?
C43 P4 C50 P3 -170.79(18) . . . . ?
Cu1 P4 C50 P3 -43.1(2) . . . . ?
C52 N1 C51 Cu2 -2(4) . . . . ?
P2 Cu2 C51 N1 79.4(11) . . . . ?
P3 Cu2 C51 N1 -53.1(11) . . . . ?
C56 Cu2 C51 N1 -161.3(11) . . . . ?
C51 N1 C52 C54 157(3) . . . . ?
C51 N1 C52 C55 37(3) . . . . ?
C51 N1 C52 C53 -83(3) . . . . ?
C57 N2 C56 Cu1 108(3) . . . . ?
C57 N2 C56 Cu2 -66(4) . . . . ?
C61 Cu1 C56 N2 2.1(7) . . . . ?
P4 Cu1 C56 N2 115.4(6) . . . . ?
P1 Cu1 C56 N2 -108.7(6) . . . . ?
C61 Cu1 C56 Cu2 177.64(13) . . . . ?
P4 Cu1 C56 Cu2 -69.02(13) . . . . ?
P1 Cu1 C56 Cu2 66.84(12) . . . . ?
C51 Cu2 C56 N2 -3.8(4) . . . . ?
P2 Cu2 C56 N2 113.7(3) . . . . ?
P3 Cu2 C56 N2 -113.2(4) . . . . ?
C51 Cu2 C56 Cu1 179.08(13) . . . . ?
P2 Cu2 C56 Cu1 -63.44(13) . . . . ?
P3 Cu2 C56 Cu1 69.67(12) . . . . ?
C56 N2 C57 C58 -109(4) . . . . ?
C56 N2 C57 C59 127(3) . . . . ?
C56 N2 C57 C60 9(4) . . . . ?
C62 N3 C61 Cu1 -8(15) . . . . ?
C56 Cu1 C61 N3 -164(2) . . . . ?
P4 Cu1 C61 N3 76(2) . . . . ?
P1 Cu1 C61 N3 -48(2) . . . . ?
C61 N3 C62 C63 -156(13) . . . . ?
C61 N3 C62 C65 -36(14) . . . . ?
C61 N3 C62 C64 83(14) . . . . ?
