#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:56:52 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346079.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_4346079
loop_
_publ_author_name
'Krytchankou, Ilya S.'
'Koshevoy, Igor O.'
'Gurzhiy, Vladislav V.'
'Pomogaev, Vladimir A.'
'Tunik, Sergey P.'
_publ_section_title
;
 Luminescence Solvato- and Vapochromism of Alkynyl-Phosphine Copper
 Clusters.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8288
_journal_page_last               8297
_journal_paper_doi               10.1021/acs.inorgchem.5b00239
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C51 H39 Cu3 N2 P3, F6 P, 0.4(C4 H8 O), C2 H3 N'
_chemical_formula_sum            'C54.6 H45.2 Cu3 F6 N3 O0.4 P4'
_chemical_formula_weight         1178.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                98.586(3)
_cell_angle_beta                 105.357(3)
_cell_angle_gamma                92.078(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9838(5)
_cell_length_b                   14.5634(7)
_cell_length_c                   15.0567(4)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6410
_cell_measurement_theta_min      2.9520
_cell_volume                     2497.62(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   24.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -54.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -168.0000    4.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00    7.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   95.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  178.0000 -180.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega    0.00   88.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   77.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152 -178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   -6.00   88.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   38.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -43.00   28.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -19.0000  150.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0275445000
_diffrn_orient_matrix_UB_12      -0.0020507000
_diffrn_orient_matrix_UB_13      0.0474844000
_diffrn_orient_matrix_UB_21      -0.0033796000
_diffrn_orient_matrix_UB_22      0.0486471000
_diffrn_orient_matrix_UB_23      0.0116653000
_diffrn_orient_matrix_UB_31      -0.0549662000
_diffrn_orient_matrix_UB_32      -0.0084192000
_diffrn_orient_matrix_UB_33      0.0079035000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.554
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11067
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+2.3970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7639
_reflns_number_total             11067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00239_si_003.cif
_cod_data_source_block           6b
_cod_original_cell_volume        2497.62(19)
_cod_original_formula_sum        'C54.60 H45.20 Cu3 F6 N3 O0.40 P4'
_cod_database_code               4346079
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P4-F4A = P4-F5A = P4-F6A = P4-F3B = P4-F1 = P4-F2A = P4-F2B = P4-F5B = P4-F4B
 = P4-F3A = P4-F6B
 1.75 with sigma of 0.02
 C55A_$1-C54A_$1 = C55B_$1-C54B_$1
 1.45 with sigma of 0.02
 C54B-C55B = C55A-C54A
 1.45 with sigma of 0.02
 O1-C55B
 1.45 with sigma of 0.02
 C55A-O1
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F4A) = Uanis(F5A) = Uanis(F6A) = Uanis(F3B) = Uanis(F1) = Uanis(F2A) =
Uanis(F2B) = Uanis(F5B) = Uanis(F4B) = Uanis(F3A) = Uanis(F6B)
Uanis(O1) = Uanis(C55A) = Uanis(C54B) = Uanis(C55A) = Uanis(C54B)
Uanis(C54B) = Uanis(O1) = Uanis(C55A) = Uanis(C55B) = Uanis(C54A)
4. Others
 Sof(F3B)=Sof(F6B)=Sof(F5B)=Sof(F2B)=Sof(F4B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Fixed Sof: O1(0.4) C54B(0.4) H54A(0.4) H54B(0.4) H54C(0.4) C55B(0.4)
 C54A(0.4) H54D(0.4) H54E(0.4) H54F(0.4) C55A(0.4) H55A(0.4) H55B(0.4)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C55A(H55A,H55B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
5.d Idealised Me refined as rotating group:
 C54B(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C53(H53A,H53B,H53C)
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49244(4) 0.75837(4) 0.47486(3) 0.01427(14) Uani 1 1 d . . . .
Cu2 Cu 0.65695(5) 0.60067(4) 0.64961(4) 0.01625(14) Uani 1 1 d . . . .
Cu3 Cu 0.43701(5) 0.57018(4) 0.50746(4) 0.01549(14) Uani 1 1 d . . . .
P1 P 0.44777(10) 0.83577(8) 0.59884(7) 0.0125(2) Uani 1 1 d . . . .
P2 P 0.61401(10) 0.72674(9) 0.73497(7) 0.0131(3) Uani 1 1 d . . . .
P3 P 0.38292(9) 0.64105(8) 0.63378(7) 0.0121(2) Uani 1 1 d . . . .
N1 N 0.3705(3) 0.2326(3) 0.5807(2) 0.0166(8) Uani 1 1 d . . . .
N2 N 0.1950(3) 0.4569(3) 0.2930(3) 0.0200(9) Uani 1 1 d . . . .
C1 C 0.4605(3) 0.7585(3) 0.6886(3) 0.0129(9) Uani 1 1 d . . . .
H1 H 0.4300 0.7869 0.7396 0.015 Uiso 1 1 calc R . . .
C2 C 0.3802(4) 0.4319(3) 0.4900(3) 0.0171(10) Uani 1 1 d . . . .
C3 C 0.3432(4) 0.3795(3) 0.5340(3) 0.0149(10) Uani 1 1 d . . . .
C4 C 0.3793(4) 0.6592(3) 0.3987(3) 0.0140(10) Uani 1 1 d . . . .
C5 C 0.2972(4) 0.6056(3) 0.3527(3) 0.0183(10) Uani 1 1 d . . . .
C6 C 0.3138(4) 0.3116(3) 0.5856(3) 0.0164(10) Uani 1 1 d . . . .
C7 C 0.2344(4) 0.3263(3) 0.6386(3) 0.0177(10) Uani 1 1 d . . . .
H7 H 0.1984 0.3817 0.6422 0.021 Uiso 1 1 calc R . . .
C8 C 0.2107(4) 0.2570(4) 0.6850(3) 0.0207(11) Uani 1 1 d . . . .
H8 H 0.1571 0.2645 0.7198 0.025 Uiso 1 1 calc R . . .
C9 C 0.2666(4) 0.1767(4) 0.6798(3) 0.0231(11) Uani 1 1 d . . . .
H9 H 0.2521 0.1296 0.7115 0.028 Uiso 1 1 calc R . . .
C10 C 0.3449(4) 0.1668(4) 0.6267(3) 0.0207(11) Uani 1 1 d . . . .
H10 H 0.3814 0.1116 0.6229 0.025 Uiso 1 1 calc R . . .
C11 C 0.1920(4) 0.5501(4) 0.3038(3) 0.0204(11) Uani 1 1 d . . . .
C12 C 0.0885(4) 0.5907(4) 0.2690(3) 0.0297(13) Uani 1 1 d . . . .
H12 H 0.0880 0.6551 0.2754 0.036 Uiso 1 1 calc R . . .
C13 C -0.0121(4) 0.5356(4) 0.2257(4) 0.0341(14) Uani 1 1 d . . . .
H13 H -0.0812 0.5625 0.2039 0.041 Uiso 1 1 calc R . . .
C14 C -0.0099(4) 0.4402(4) 0.2148(4) 0.0346(14) Uani 1 1 d . . . .
H14 H -0.0770 0.4016 0.1853 0.042 Uiso 1 1 calc R . . .
C15 C 0.0953(4) 0.4030(4) 0.2490(3) 0.0274(12) Uani 1 1 d . . . .
H15 H 0.0973 0.3385 0.2414 0.033 Uiso 1 1 calc R . . .
C16 C 0.2943(4) 0.8627(3) 0.5682(3) 0.0143(10) Uani 1 1 d . . . .
C17 C 0.2229(4) 0.8191(3) 0.4814(3) 0.0174(10) Uani 1 1 d . . . .
H17 H 0.2532 0.7773 0.4426 0.021 Uiso 1 1 calc R . . .
C18 C 0.1072(4) 0.8378(3) 0.4528(3) 0.0208(11) Uani 1 1 d . . . .
H18 H 0.0605 0.8094 0.3948 0.025 Uiso 1 1 calc R . . .
C19 C 0.0616(4) 0.8986(4) 0.5108(3) 0.0247(12) Uani 1 1 d . . . .
H19 H -0.0157 0.9114 0.4915 0.030 Uiso 1 1 calc R . . .
C20 C 0.1305(4) 0.9407(4) 0.5974(3) 0.0228(11) Uani 1 1 d . . . .
H20 H 0.0993 0.9809 0.6368 0.027 Uiso 1 1 calc R . . .
C21 C 0.2463(4) 0.9225(3) 0.6253(3) 0.0206(11) Uani 1 1 d . . . .
H21 H 0.2924 0.9511 0.6835 0.025 Uiso 1 1 calc R . . .
C22 C 0.5180(4) 0.9481(3) 0.6657(3) 0.0154(10) Uani 1 1 d . . . .
C23 C 0.5824(4) 1.0009(3) 0.6244(3) 0.0169(10) Uani 1 1 d . . . .
H23 H 0.5912 0.9777 0.5658 0.020 Uiso 1 1 calc R . . .
C24 C 0.6334(4) 1.0878(3) 0.6702(3) 0.0257(12) Uani 1 1 d . . . .
H24 H 0.6763 1.1228 0.6420 0.031 Uiso 1 1 calc R . . .
C25 C 0.6217(4) 1.1233(4) 0.7569(4) 0.0311(13) Uani 1 1 d . . . .
H25 H 0.6554 1.1821 0.7868 0.037 Uiso 1 1 calc R . . .
C26 C 0.5592(4) 1.0705(4) 0.7992(3) 0.0285(12) Uani 1 1 d . . . .
H26 H 0.5513 1.0939 0.8580 0.034 Uiso 1 1 calc R . . .
C27 C 0.5083(4) 0.9834(3) 0.7547(3) 0.0190(10) Uani 1 1 d . . . .
H27 H 0.4675 0.9479 0.7840 0.023 Uiso 1 1 calc R . . .
C28 C 0.7171(4) 0.8224(3) 0.7346(3) 0.0156(10) Uani 1 1 d . . . .
C29 C 0.7612(4) 0.8171(3) 0.6575(3) 0.0149(10) Uani 1 1 d . . . .
H29 H 0.7373 0.7667 0.6091 0.018 Uiso 1 1 calc R . . .
C30 C 0.8399(4) 0.8856(4) 0.6524(3) 0.0234(11) Uani 1 1 d . . . .
H30 H 0.8669 0.8820 0.5996 0.028 Uiso 1 1 calc R . . .
C31 C 0.8793(4) 0.9592(4) 0.7236(3) 0.0265(12) Uani 1 1 d . . . .
H31 H 0.9333 1.0049 0.7199 0.032 Uiso 1 1 calc R . . .
C32 C 0.8374(4) 0.9644(4) 0.8015(3) 0.0260(12) Uani 1 1 d . . . .
H32 H 0.8636 1.0140 0.8504 0.031 Uiso 1 1 calc R . . .
C33 C 0.7571(4) 0.8966(3) 0.8073(3) 0.0185(10) Uani 1 1 d . . . .
H33 H 0.7297 0.9008 0.8599 0.022 Uiso 1 1 calc R . . .
C34 C 0.6288(4) 0.7256(4) 0.8586(3) 0.0196(11) Uani 1 1 d . . . .
C35 C 0.6905(4) 0.6575(4) 0.8994(3) 0.0274(12) Uani 1 1 d . . . .
H35 H 0.7207 0.6128 0.8633 0.033 Uiso 1 1 calc R . . .
C36 C 0.7079(5) 0.6550(5) 0.9943(4) 0.0447(17) Uani 1 1 d . . . .
H36 H 0.7481 0.6082 1.0214 0.054 Uiso 1 1 calc R . . .
C37 C 0.6650(5) 0.7224(5) 1.0476(4) 0.0456(18) Uani 1 1 d . . . .
H37 H 0.6771 0.7214 1.1111 0.055 Uiso 1 1 calc R . . .
C38 C 0.6049(5) 0.7907(5) 1.0085(4) 0.0393(16) Uani 1 1 d . . . .
H38 H 0.5766 0.8358 1.0455 0.047 Uiso 1 1 calc R . . .
C39 C 0.5856(4) 0.7936(4) 0.9142(3) 0.0283(13) Uani 1 1 d . . . .
H39 H 0.5443 0.8402 0.8879 0.034 Uiso 1 1 calc R . . .
C40 C 0.4100(4) 0.5777(3) 0.7326(3) 0.0154(10) Uani 1 1 d . . . .
C41 C 0.4766(4) 0.5017(3) 0.7311(3) 0.0197(11) Uani 1 1 d . . . .
H41 H 0.5079 0.4855 0.6811 0.024 Uiso 1 1 calc R . . .
C42 C 0.4972(4) 0.4493(3) 0.8029(3) 0.0241(11) Uani 1 1 d . . . .
H42 H 0.5425 0.3989 0.8015 0.029 Uiso 1 1 calc R . . .
C43 C 0.4499(4) 0.4731(4) 0.8759(3) 0.0294(13) Uani 1 1 d . . . .
H43 H 0.4622 0.4375 0.9235 0.035 Uiso 1 1 calc R . . .
C44 C 0.3847(4) 0.5484(4) 0.8799(3) 0.0302(13) Uani 1 1 d . . . .
H44 H 0.3544 0.5641 0.9304 0.036 Uiso 1 1 calc R . . .
C45 C 0.3640(4) 0.6008(4) 0.8088(3) 0.0213(11) Uani 1 1 d . . . .
H45 H 0.3195 0.6517 0.8114 0.026 Uiso 1 1 calc R . . .
C46 C 0.2280(4) 0.6564(3) 0.6102(3) 0.0138(9) Uani 1 1 d . . . .
C47 C 0.1546(4) 0.6002(3) 0.5314(3) 0.0169(10) Uani 1 1 d . . . .
H47 H 0.1852 0.5573 0.4938 0.020 Uiso 1 1 calc R . . .
C48 C 0.0362(4) 0.6090(3) 0.5097(3) 0.0200(11) Uani 1 1 d . . . .
H48 H -0.0123 0.5733 0.4560 0.024 Uiso 1 1 calc R . . .
C49 C -0.0104(4) 0.6693(4) 0.5662(3) 0.0253(12) Uani 1 1 d . . . .
H49 H -0.0903 0.6733 0.5516 0.030 Uiso 1 1 calc R . . .
C50 C 0.0609(4) 0.7242(4) 0.6446(3) 0.0203(11) Uani 1 1 d . . . .
H50 H 0.0293 0.7655 0.6827 0.024 Uiso 1 1 calc R . . .
C51 C 0.1799(4) 0.7177(3) 0.6666(3) 0.0163(10) Uani 1 1 d . . . .
H51 H 0.2278 0.7547 0.7196 0.020 Uiso 1 1 calc R . . .
P4 P 0.75458(14) 0.11062(16) 0.07719(11) 0.0571(6) Uani 1 1 d D . . .
F1 F 0.6747(3) 0.1385(3) 0.1459(2) 0.0504(6) Uani 1 1 d D . A 1
F2A F 0.8274(6) 0.0601(6) 0.0110(5) 0.0504(6) Uani 0.541(5) 1 d D P A 1
F3A F 0.8347(6) 0.2170(5) 0.1282(4) 0.0504(6) Uani 0.541(5) 1 d D P A 1
F4A F 0.7070(6) 0.1757(6) 0.0085(5) 0.0504(6) Uani 0.541(5) 1 d D P A 1
F5A F 0.6789(6) 0.0273(6) 0.0181(5) 0.0504(6) Uani 0.541(5) 1 d D P A 1
F6A F 0.8375(6) 0.0669(6) 0.1500(4) 0.0504(6) Uani 0.541(5) 1 d D P A 1
O1 O 1.0406(11) 0.5066(13) 1.0117(9) 0.090(4) Uani 0.4 1 d D P . .
C54B C 1.1697(16) 0.6218(19) 1.0594(12) 0.090(4) Uani 0.4 1 d D P B 1
H54A H 1.2034 0.5630 1.0589 0.135 Uiso 0.4 1 calc GR P B 1
H54B H 1.1905 0.6556 1.1221 0.135 Uiso 0.4 1 calc GR P B 1
H54C H 1.1982 0.6573 1.0200 0.135 Uiso 0.4 1 calc GR P B 1
C55B C 1.0473(16) 0.6065(16) 1.0260(13) 0.090(4) Uani 0.4 1 d D P B 1
C54A C 1.100(2) 0.6562(16) 1.0335(14) 0.090(4) Uani 0.4 1 d D P B 2
H54D H 1.0554 0.6641 0.9722 0.135 Uiso 0.4 1 calc GR P B 2
H54E H 1.1654 0.7013 1.0548 0.135 Uiso 0.4 1 calc GR P B 2
H54F H 1.0517 0.6649 1.0756 0.135 Uiso 0.4 1 calc GR P B 2
C55A C 1.1396(17) 0.5618(14) 1.0300(13) 0.090(4) Uani 0.4 1 d D P B 2
H55A H 1.1782 0.5478 0.9810 0.108 Uiso 0.4 1 calc R P B 2
H55B H 1.1925 0.5546 1.0892 0.108 Uiso 0.4 1 calc R P B 2
N3 N 0.9746(4) 0.8039(4) 0.1955(3) 0.0507(15) Uani 1 1 d . . . .
C52 C 0.9507(5) 0.8288(5) 0.1257(4) 0.0447(17) Uani 1 1 d . . . .
C53 C 0.9182(5) 0.8607(5) 0.0345(4) 0.062(2) Uani 1 1 d . . . .
H53A H 0.8515 0.8229 -0.0058 0.093 Uiso 1 1 calc GR . . .
H53B H 0.9817 0.8554 0.0069 0.093 Uiso 1 1 calc GR . . .
H53C H 0.9001 0.9245 0.0431 0.093 Uiso 1 1 calc GR . . .
F3B F 0.8632(7) 0.1649(7) 0.1422(5) 0.0504(6) Uani 0.459(5) 1 d D P A 2
F6B F 0.7935(7) 0.0184(6) 0.1434(5) 0.0504(6) Uani 0.459(5) 1 d D P A 2
F5B F 0.6416(7) 0.0289(7) 0.0240(6) 0.0504(6) Uani 0.459(5) 1 d D P A 2
F2B F 0.8417(7) 0.1113(7) 0.0082(5) 0.0504(6) Uani 0.459(5) 1 d D P A 2
F4B F 0.6711(7) 0.1809(7) 0.0117(6) 0.0504(6) Uani 0.459(5) 1 d D P A 2
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 0.0000 0.0000 '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 0.0060 '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
P1 Cu1 Cu3 96.69(4) . .
N1 Cu1 Cu3 113.69(11) 2_666 .
N1 Cu1 P1 134.35(12) 2_666 .
C4 Cu1 Cu3 49.15(12) . .
C4 Cu1 P1 116.13(12) . .
C4 Cu1 N1 109.51(16) . 2_666
P2 Cu2 Cu3 96.79(4) . .
N2 Cu2 Cu3 145.06(12) 2_666 .
N2 Cu2 P2 116.69(12) 2_666 .
C2 Cu2 Cu3 48.91(12) 2_666 .
C2 Cu2 P2 128.42(14) 2_666 .
C2 Cu2 N2 108.68(16) 2_666 2_666
Cu2 Cu3 Cu1 84.82(2) . .
Cu3 Cu3 Cu1 125.23(3) 2_666 .
Cu3 Cu3 Cu2 68.74(3) 2_666 .
P3 Cu3 Cu1 86.74(4) . .
P3 Cu3 Cu2 78.51(3) . .
P3 Cu3 Cu3 129.78(4) . 2_666
C2 Cu3 Cu1 77.42(13) 2_666 .
C2 Cu3 Cu1 163.83(12) . .
C2 Cu3 Cu2 107.77(12) . .
C2 Cu3 Cu2 43.92(11) 2_666 .
C2 Cu3 Cu3 50.01(13) 2_666 2_666
C2 Cu3 Cu3 54.34(12) . 2_666
C2 Cu3 P3 120.86(12) 2_666 .
C2 Cu3 P3 105.38(12) . .
C2 Cu3 C2 104.34(16) . 2_666
C2 Cu3 C4 99.22(16) 2_666 .
C2 Cu3 C4 123.33(17) . .
C4 Cu3 Cu1 41.41(12) . .
C4 Cu3 Cu2 124.43(12) . .
C4 Cu3 Cu3 124.68(11) . 2_666
C4 Cu3 P3 105.07(11) . .
C1 P1 Cu1 108.88(14) . .
C16 P1 Cu1 110.73(14) . .
C16 P1 C1 105.22(18) . .
C22 P1 Cu1 125.43(14) . .
C22 P1 C1 104.1(2) . .
C22 P1 C16 100.7(2) . .
C1 P2 Cu2 113.20(14) . .
C28 P2 Cu2 106.65(15) . .
C28 P2 C1 110.0(2) . .
C34 P2 Cu2 118.47(18) . .
C34 P2 C1 103.93(19) . .
C34 P2 C28 104.2(2) . .
C1 P3 Cu3 114.76(13) . .
C40 P3 Cu3 114.89(15) . .
C40 P3 C1 102.5(2) . .
C46 P3 Cu3 114.06(14) . .
C46 P3 C1 106.5(2) . .
C46 P3 C40 102.78(19) . .
C6 N1 Cu1 114.1(3) . 2_666
C10 N1 Cu1 127.4(3) . 2_666
C10 N1 C6 117.3(4) . .
C11 N2 Cu2 120.2(3) . 2_666
C11 N2 C15 118.6(4) . .
C15 N2 Cu2 121.0(3) . 2_666
P1 C1 P2 112.5(2) . .
P1 C1 P3 110.3(2) . .
P1 C1 H1 110.8 . .
P2 C1 H1 110.8 . .
P3 C1 P2 101.4(2) . .
P3 C1 H1 110.8 . .
Cu2 C2 Cu3 99.8(2) 2_666 .
Cu2 C2 Cu3 87.17(16) 2_666 2_666
Cu3 C2 Cu3 75.66(16) . 2_666
C3 C2 Cu2 119.6(4) . 2_666
C3 C2 Cu3 138.0(4) . .
C3 C2 Cu3 117.5(4) . 2_666
C2 C3 C6 172.2(5) . .
Cu1 C4 Cu3 89.44(16) . .
C5 C4 Cu1 171.0(4) . .
C5 C4 Cu3 94.6(3) . .
C4 C5 C11 172.9(5) . .
N1 C6 C3 115.1(4) . .
N1 C6 C7 122.4(4) . .
C7 C6 C3 122.4(4) . .
C6 C7 H7 120.8 . .
C8 C7 C6 118.5(5) . .
C8 C7 H7 120.8 . .
C7 C8 H8 120.3 . .
C9 C8 C7 119.5(4) . .
C9 C8 H8 120.3 . .
C8 C9 H9 120.4 . .
C8 C9 C10 119.2(5) . .
C10 C9 H9 120.4 . .
N1 C10 C9 123.1(5) . .
N1 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N2 C11 C5 117.7(4) . .
N2 C11 C12 120.7(5) . .
C12 C11 C5 121.6(5) . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.2(5) . .
C13 C12 H12 119.9 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.4(5) . .
C14 C13 H13 120.3 . .
C13 C14 H14 120.8 . .
C13 C14 C15 118.4(5) . .
C15 C14 H14 120.8 . .
N2 C15 C14 122.6(5) . .
N2 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C17 C16 P1 117.4(3) . .
C21 C16 P1 124.1(3) . .
C21 C16 C17 118.5(4) . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.5(4) . .
C18 C17 H17 119.8 . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.9(5) . .
C19 C18 H18 120.1 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.3(4) . .
C20 C19 H19 119.9 . .
C19 C20 H20 120.2 . .
C19 C20 C21 119.7(4) . .
C21 C20 H20 120.2 . .
C16 C21 C20 121.1(4) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C23 C22 P1 117.6(3) . .
C23 C22 C27 119.0(4) . .
C27 C22 P1 123.4(3) . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 120.0 . .
C23 C24 H24 119.6 . .
C25 C24 C23 120.9(5) . .
C25 C24 H24 119.6 . .
C24 C25 H25 120.3 . .
C24 C25 C26 119.4(5) . .
C26 C25 H25 120.3 . .
C25 C26 H26 119.8 . .
C27 C26 C25 120.4(4) . .
C27 C26 H26 119.8 . .
C22 C27 H27 119.9 . .
C26 C27 C22 120.3(4) . .
C26 C27 H27 119.9 . .
C29 C28 P2 116.9(3) . .
C33 C28 P2 124.5(3) . .
C33 C28 C29 118.6(4) . .
C28 C29 H29 119.8 . .
C30 C29 C28 120.4(4) . .
C30 C29 H29 119.8 . .
C29 C30 H30 119.4 . .
C31 C30 C29 121.2(4) . .
C31 C30 H30 119.4 . .
C30 C31 H31 120.6 . .
C30 C31 C32 118.9(5) . .
C32 C31 H31 120.6 . .
C31 C32 H32 119.7 . .
C33 C32 C31 120.7(5) . .
C33 C32 H32 119.7 . .
C28 C33 H33 119.9 . .
C32 C33 C28 120.2(4) . .
C32 C33 H33 119.9 . .
C35 C34 P2 118.0(4) . .
C35 C34 C39 119.2(4) . .
C39 C34 P2 122.8(4) . .
C34 C35 H35 119.8 . .
C34 C35 C36 120.5(5) . .
C36 C35 H35 119.8 . .
C35 C36 H36 120.3 . .
C37 C36 C35 119.4(6) . .
C37 C36 H36 120.3 . .
C36 C37 H37 119.6 . .
C38 C37 C36 120.7(5) . .
C38 C37 H37 119.6 . .
C37 C38 H38 119.7 . .
C37 C38 C39 120.7(6) . .
C39 C38 H38 119.7 . .
C34 C39 H39 120.2 . .
C38 C39 C34 119.5(5) . .
C38 C39 H39 120.2 . .
C41 C40 P3 118.6(3) . .
C41 C40 C45 118.3(4) . .
C45 C40 P3 123.0(4) . .
C40 C41 H41 119.4 . .
C42 C41 C40 121.1(4) . .
C42 C41 H41 119.4 . .
C41 C42 H42 120.5 . .
C43 C42 C41 119.1(5) . .
C43 C42 H42 120.5 . .
C42 C43 H43 119.4 . .
C42 C43 C44 121.2(5) . .
C44 C43 H43 119.4 . .
C43 C44 H44 120.0 . .
C43 C44 C45 120.0(4) . .
C45 C44 H44 120.0 . .
C40 C45 H45 119.9 . .
C44 C45 C40 120.2(5) . .
C44 C45 H45 119.9 . .
C47 C46 P3 116.9(3) . .
C51 C46 P3 124.1(3) . .
C51 C46 C47 119.1(4) . .
C46 C47 H47 120.3 . .
C48 C47 C46 119.5(4) . .
C48 C47 H47 120.3 . .
C47 C48 H48 119.5 . .
C49 C48 C47 121.0(4) . .
C49 C48 H48 119.5 . .
C48 C49 H49 120.0 . .
C48 C49 C50 120.0(4) . .
C50 C49 H49 120.0 . .
C49 C50 H50 120.0 . .
C49 C50 C51 119.9(4) . .
C51 C50 H50 120.0 . .
C46 C51 C50 120.5(4) . .
C46 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
F1 P4 F2A 167.6(4) . .
F1 P4 F3A 86.1(2) . .
F2A P4 F3A 104.4(4) . .
F4A P4 F1 96.7(3) . .
F4A P4 F2A 92.2(4) . .
F4A P4 F3A 76.2(4) . .
F5A P4 F1 97.4(3) . .
F5A P4 F2A 73.4(4) . .
F5A P4 F3A 169.7(4) . .
F5A P4 F4A 93.8(5) . .
F5A P4 F6A 102.0(5) . .
F6A P4 F1 91.8(3) . .
F6A P4 F2A 82.3(4) . .
F6A P4 F3A 87.6(4) . .
F6A P4 F4A 161.0(5) . .
F3B P4 F6B 86.1(4) . .
F3B P4 F5B 164.8(6) . .
F3B P4 F2B 77.9(4) . .
F3B P4 F4B 110.8(6) . .
F5B P4 F6B 78.8(5) . .
F2B P4 F6B 107.0(4) . .
F2B P4 F5B 108.2(4) . .
F2B P4 F4B 87.8(4) . .
F4B P4 F6B 159.9(5) . .
F4B P4 F5B 83.8(5) . .
O1 O1 C55B 100(3) 2_767 .
O1 O1 C55B 49.8(18) 2_767 2_767
O1 O1 C55A 153(3) 2_767 .
C55B O1 C55B 149.9(12) . 2_767
H54A C54B H54B 109.5 . .
H54A C54B H54C 109.5 . .
H54B C54B H54C 109.5 . .
C55B C54B H54A 109.5 . .
C55B C54B H54B 109.5 . .
C55B C54B H54C 109.5 . .
O1 C55B O1 30.1(12) . 2_767
C54B C55B O1 97.4(19) . .
C54B C55B O1 128(2) . 2_767
H54D C54A H54E 109.5 . .
H54D C54A H54F 109.5 . .
H54E C54A H54F 109.5 . .
C55A C54A H54D 109.5 . .
C55A C54A H54E 109.5 . .
C55A C54A H54F 109.5 . .
O1 C55A C54A 103.4(18) . .
O1 C55A H55A 111.1 . .
O1 C55A H55B 111.1 . .
C54A C55A H55A 111.1 . .
C54A C55A H55B 111.1 . .
H55A C55A H55B 109.1 . .
N3 C52 C53 179.2(6) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu3 2.9386(8) .
Cu1 P1 2.2331(12) .
Cu1 N1 2.040(3) 2_666
Cu1 C4 1.944(5) .
Cu2 Cu3 2.8928(8) .
Cu2 P2 2.2365(13) .
Cu2 N2 2.027(4) 2_666
Cu2 C2 2.009(4) 2_666
Cu3 Cu3 2.6029(11) 2_666
Cu3 P3 2.2843(12) .
Cu3 C2 2.058(5) .
Cu3 C2 2.183(4) 2_666
Cu3 C4 2.223(4) .
P1 C1 1.863(4) .
P1 C16 1.845(4) .
P1 C22 1.833(5) .
P2 C1 1.888(4) .
P2 C28 1.829(5) .
P2 C34 1.825(4) .
P3 C1 1.879(5) .
P3 C40 1.829(4) .
P3 C46 1.824(4) .
N1 Cu1 2.040(3) 2_666
N1 C6 1.359(6) .
N1 C10 1.335(6) .
N2 Cu2 2.027(4) 2_666
N2 C11 1.346(6) .
N2 C15 1.356(6) .
C1 H1 0.9800 .
C2 Cu2 2.009(4) 2_666
C2 Cu3 2.183(4) 2_666
C2 C3 1.224(6) .
C3 C6 1.433(6) .
C4 C5 1.216(6) .
C5 C11 1.429(6) .
C6 C7 1.398(6) .
C7 H7 0.9300 .
C7 C8 1.372(6) .
C8 H8 0.9300 .
C8 C9 1.371(7) .
C9 H9 0.9300 .
C9 C10 1.382(6) .
C10 H10 0.9300 .
C11 C12 1.401(6) .
C12 H12 0.9300 .
C12 C13 1.371(7) .
C13 H13 0.9300 .
C13 C14 1.376(7) .
C14 H14 0.9300 .
C14 C15 1.393(7) .
C15 H15 0.9300 .
C16 C17 1.402(6) .
C16 C21 1.381(6) .
C17 H17 0.9300 .
C17 C18 1.389(6) .
C18 H18 0.9300 .
C18 C19 1.378(6) .
C19 H19 0.9300 .
C19 C20 1.383(7) .
C20 H20 0.9300 .
C20 C21 1.387(6) .
C21 H21 0.9300 .
C22 C23 1.388(6) .
C22 C27 1.397(6) .
C23 H23 0.9300 .
C23 C24 1.383(6) .
C24 H24 0.9300 .
C24 C25 1.376(6) .
C25 H25 0.9300 .
C25 C26 1.384(7) .
C26 H26 0.9300 .
C26 C27 1.380(7) .
C27 H27 0.9300 .
C28 C29 1.392(5) .
C28 C33 1.388(6) .
C29 H29 0.9300 .
C29 C30 1.373(6) .
C30 H30 0.9300 .
C30 C31 1.369(7) .
C31 H31 0.9300 .
C31 C32 1.385(6) .
C32 H32 0.9300 .
C32 C33 1.381(6) .
C33 H33 0.9300 .
C34 C35 1.380(7) .
C34 C39 1.402(7) .
C35 H35 0.9300 .
C35 C36 1.395(7) .
C36 H36 0.9300 .
C36 C37 1.376(8) .
C37 H37 0.9300 .
C37 C38 1.361(9) .
C38 H38 0.9300 .
C38 C39 1.385(7) .
C39 H39 0.9300 .
C40 C41 1.390(6) .
C40 C45 1.402(6) .
C41 H41 0.9300 .
C41 C42 1.389(6) .
C42 H42 0.9300 .
C42 C43 1.370(6) .
C43 H43 0.9300 .
C43 C44 1.374(7) .
C44 H44 0.9300 .
C44 C45 1.381(6) .
C45 H45 0.9300 .
C46 C47 1.399(6) .
C46 C51 1.385(6) .
C47 H47 0.9300 .
C47 C48 1.384(6) .
C48 H48 0.9300 .
C48 C49 1.369(6) .
C49 H49 0.9300 .
C49 C50 1.377(6) .
C50 H50 0.9300 .
C50 C51 1.386(6) .
C51 H51 0.9300 .
P4 F1 1.605(3) .
P4 F2A 1.608(6) .
P4 F3A 1.749(7) .
P4 F4A 1.521(8) .
P4 F5A 1.502(8) .
P4 F6A 1.508(7) .
P4 F3B 1.516(8) .
P4 F6B 1.793(9) .
P4 F5B 1.708(9) .
P4 F2B 1.657(7) .
P4 F4B 1.695(10) .
O1 O1 0.94(2) 2_767
O1 C55B 1.435(18) .
O1 C55B 1.85(3) 2_767
O1 C55A 1.350(17) .
C54B H54A 0.9600 .
C54B H54B 0.9600 .
C54B H54C 0.9600 .
C54B C55B 1.416(13) .
C55B O1 1.85(3) 2_767
C54A H54D 0.9600 .
C54A H54E 0.9600 .
C54A H54F 0.9600 .
C54A C55A 1.472(13) .
C55A H55A 0.9700 .
C55A H55B 0.9700 .
N3 C52 1.132(7) .
C52 C53 1.473(8) .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
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_4
Cu1 P1 C1 P2 64.1(2) . .
Cu1 P1 C1 P3 -48.3(2) . .
Cu1 P1 C16 C17 11.2(4) . .
Cu1 P1 C16 C21 -169.0(3) . .
Cu1 P1 C22 C23 17.2(4) . .
Cu1 P1 C22 C27 -163.8(3) . .
Cu1 N1 C6 C3 12.6(5) 2_666 .
Cu1 N1 C6 C7 -166.2(3) 2_666 .
Cu1 N1 C10 C9 164.9(4) 2_666 .
Cu2 P2 C1 P1 -87.3(2) . .
Cu2 P2 C1 P3 30.5(2) . .
Cu2 P2 C28 C29 27.8(4) . .
Cu2 P2 C28 C33 -149.3(4) . .
Cu2 P2 C34 C35 14.7(4) . .
Cu2 P2 C34 C39 -168.7(3) . .
Cu2 N2 C11 C5 2.9(5) 2_666 .
Cu2 N2 C11 C12 -176.3(3) 2_666 .
Cu2 N2 C15 C14 175.2(4) 2_666 .
Cu3 P3 C1 P1 53.4(2) . .
Cu3 P3 C1 P2 -66.01(19) . .
Cu3 P3 C40 C41 10.3(4) . .
Cu3 P3 C40 C45 -168.0(3) . .
Cu3 P3 C46 C47 19.6(4) . .
Cu3 P3 C46 C51 -162.3(3) . .
P1 C16 C17 C18 -178.5(3) . .
P1 C16 C21 C20 179.1(4) . .
P1 C22 C23 C24 177.5(4) . .
P1 C22 C27 C26 -177.0(4) . .
P2 C28 C29 C30 -179.3(4) . .
P2 C28 C33 C32 178.3(4) . .
P2 C34 C35 C36 177.9(4) . .
P2 C34 C39 C38 -177.0(4) . .
P3 C40 C41 C42 -178.1(4) . .
P3 C40 C45 C44 177.9(4) . .
P3 C46 C47 C48 -179.8(3) . .
P3 C46 C51 C50 -179.0(3) . .
N1 C6 C7 C8 -1.9(7) . .
N2 C11 C12 C13 1.8(7) . .
C1 P1 C16 C17 -106.3(4) . .
C1 P1 C16 C21 73.5(4) . .
C1 P1 C22 C23 143.2(3) . .
C1 P1 C22 C27 -37.8(4) . .
C1 P2 C28 C29 -95.3(4) . .
C1 P2 C28 C33 87.6(4) . .
C1 P2 C34 C35 141.3(4) . .
C1 P2 C34 C39 -42.1(4) . .
C1 P3 C40 C41 -114.9(4) . .
C1 P3 C40 C45 66.9(4) . .
C1 P3 C46 C47 147.2(3) . .
C1 P3 C46 C51 -34.7(4) . .
C3 C6 C7 C8 179.4(4) . .
C5 C11 C12 C13 -177.3(4) . .
C6 N1 C10 C9 -1.6(7) . .
C6 C7 C8 C9 1.2(7) . .
C7 C8 C9 C10 -0.8(7) . .
C8 C9 C10 N1 1.0(7) . .
C10 N1 C6 C3 -179.2(4) . .
C10 N1 C6 C7 2.1(6) . .
C11 N2 C15 C14 -0.1(7) . .
C11 C12 C13 C14 -1.5(8) . .
C12 C13 C14 C15 0.4(8) . .
C13 C14 C15 N2 0.4(8) . .
C15 N2 C11 C5 178.2(4) . .
C15 N2 C11 C12 -1.0(6) . .
C16 P1 C1 P2 -177.1(2) . .
C16 P1 C1 P3 70.5(2) . .
C16 P1 C22 C23 -108.0(4) . .
C16 P1 C22 C27 71.0(4) . .
C16 C17 C18 C19 -1.0(7) . .
C17 C16 C21 C20 -1.1(7) . .
C17 C18 C19 C20 -0.4(7) . .
C18 C19 C20 C21 1.0(7) . .
C19 C20 C21 C16 -0.3(7) . .
C21 C16 C17 C18 1.7(7) . .
C22 P1 C1 P2 -71.7(3) . .
C22 P1 C1 P3 175.9(2) . .
C22 P1 C16 C17 145.7(4) . .
C22 P1 C16 C21 -34.4(4) . .
C22 C23 C24 C25 0.1(7) . .
C23 C22 C27 C26 2.0(7) . .
C23 C24 C25 C26 0.9(8) . .
C24 C25 C26 C27 -0.4(8) . .
C25 C26 C27 C22 -1.0(8) . .
C27 C22 C23 C24 -1.6(7) . .
C28 P2 C1 P1 31.9(3) . .
C28 P2 C1 P3 149.68(19) . .
C28 P2 C34 C35 -103.5(4) . .
C28 P2 C34 C39 73.1(4) . .
C28 C29 C30 C31 1.9(8) . .
C29 C28 C33 C32 1.2(7) . .
C29 C30 C31 C32 -0.8(8) . .
C30 C31 C32 C33 -0.1(8) . .
C31 C32 C33 C28 -0.2(8) . .
C33 C28 C29 C30 -2.1(7) . .
C34 P2 C1 P1 142.9(2) . .
C34 P2 C1 P3 -99.3(2) . .
C34 P2 C28 C29 153.9(4) . .
C34 P2 C28 C33 -23.2(5) . .
C34 C35 C36 C37 -1.4(8) . .
C35 C34 C39 C38 -0.4(7) . .
C35 C36 C37 C38 0.7(8) . .
C36 C37 C38 C39 0.1(9) . .
C37 C38 C39 C34 -0.2(8) . .
C39 C34 C35 C36 1.2(7) . .
C40 P3 C1 P1 178.6(2) . .
C40 P3 C1 P2 59.2(2) . .
C40 P3 C46 C47 -105.5(4) . .
C40 P3 C46 C51 72.7(4) . .
C40 C41 C42 C43 0.6(7) . .
C41 C40 C45 C44 -0.3(7) . .
C41 C42 C43 C44 -1.3(8) . .
C42 C43 C44 C45 1.1(8) . .
C43 C44 C45 C40 -0.3(8) . .
C45 C40 C41 C42 0.2(7) . .
C46 P3 C1 P1 -73.8(2) . .
C46 P3 C1 P2 166.77(18) . .
C46 P3 C40 C41 134.8(4) . .
C46 P3 C40 C45 -43.5(4) . .
C46 C47 C48 C49 -2.4(7) . .
C47 C46 C51 C50 -0.8(7) . .
C47 C48 C49 C50 1.6(7) . .
C48 C49 C50 C51 -0.4(7) . .
C49 C50 C51 C46 0.1(7) . .
C51 C46 C47 C48 2.0(7) . .
O1 O1 C55B C54B -179.3(17) 2_767 .
O1 O1 C55A C54A 23(6) 2_767 .
C55B O1 C55B O1 0.002(2) 2_767 2_767
C55B O1 C55B C54B -179.3(17) 2_767 .
C55B O1 C55A C54A -3.0(16) . .
C55B O1 C55A C54A 164(3) 2_767 .
C55A O1 C55B O1 168(2) . 2_767
C55A O1 C55B C54B -11.0(15) . .
