#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316385.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_4316385
loop_
_publ_author_name
'Matthew F. Cain'
'Russell P. Hughes'
'David S. Glueck'
'James A. Golen'
'Curtis E. Moore'
'Arnold L. Rheingold'
_publ_section_title
;
 Synthesis and Structure of Intermediates in Copper-Catalyzed Alkylation
 of Diphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7650
_journal_page_last               7662
_journal_paper_doi               10.1021/ic100816u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C43 H42 Cu F6 N P4'
_chemical_formula_weight         874.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.820(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.1600(11)
_cell_length_b                   14.0993(6)
_cell_length_c                   20.7714(8)
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.74
_cell_measurement_theta_min      3.24
_cell_volume                     7982.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         65.22
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.811
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         12566
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0609P)²+12.8506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                10528
_reflns_number_total             12566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100816u_si_003_05.cif
_cod_data_source_block           glu305
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7982.2(5)
_cod_database_code               4316385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.4681(2) 0.2467(4) 0.6936(4) 0.0164(16) Uani 1 1 d . . .
H1A H 0.4821 0.2349 0.7433 0.025 Uiso 1 1 calc R . .
H1B H 0.4943 0.2659 0.6770 0.025 Uiso 1 1 calc R . .
H1C H 0.4525 0.1888 0.6699 0.025 Uiso 1 1 calc R . .
C2 C 0.4297(2) 0.3262(4) 0.6791(3) 0.0182(12) Uani 1 1 d . . .
C3 C 0.3854(2) 0.2844(4) 0.6943(3) 0.0188(12) Uani 1 1 d . . .
H3A H 0.3983 0.2491 0.7383 0.023 Uiso 1 1 calc R . .
H3B H 0.3690 0.2377 0.6577 0.023 Uiso 1 1 calc R . .
C4 C 0.45497(19) 0.4073(4) 0.7299(3) 0.0181(12) Uani 1 1 d . . .
H4A H 0.4891 0.4134 0.7311 0.022 Uiso 1 1 calc R . .
H4B H 0.4567 0.3880 0.7766 0.022 Uiso 1 1 calc R . .
C5 C 0.41645(19) 0.3533(4) 0.6015(3) 0.0178(12) Uani 1 1 d . . .
H5A H 0.4144 0.2938 0.5753 0.021 Uiso 1 1 calc R . .
H5B H 0.4442 0.3904 0.5976 0.021 Uiso 1 1 calc R . .
C6 C 0.2818(2) 0.2982(4) 0.6779(3) 0.0199(14) Uani 1 1 d . . .
C7 C 0.2808(2) 0.1971(4) 0.6773(4) 0.0248(16) Uani 1 1 d . . .
H7 H 0.3104 0.1625 0.6875 0.030 Uiso 1 1 calc R . .
C8 C 0.2382(3) 0.1509(5) 0.6624(4) 0.035(2) Uani 1 1 d . . .
H8 H 0.2376 0.0835 0.6606 0.042 Uiso 1 1 calc R . .
C9 C 0.1941(3) 0.2018(5) 0.6494(4) 0.0337(19) Uani 1 1 d . . .
H9 H 0.1643 0.1685 0.6416 0.040 Uiso 1 1 calc R . .
C10 C 0.1942(2) 0.2979(5) 0.6480(4) 0.0311(18) Uani 1 1 d . . .
H10 H 0.1643 0.3322 0.6373 0.037 Uiso 1 1 calc R . .
C11 C 0.2393(2) 0.3467(4) 0.6628(4) 0.0224(16) Uani 1 1 d . . .
H11 H 0.2396 0.4141 0.6620 0.027 Uiso 1 1 calc R . .
C12 C 0.35286(19) 0.3838(4) 0.7938(3) 0.0176(12) Uani 1 1 d . . .
C13 C 0.3691(2) 0.3116(4) 0.8405(3) 0.0258(13) Uani 1 1 d . . .
H13 H 0.3728 0.2497 0.8250 0.031 Uiso 1 1 calc R . .
C14 C 0.3800(2) 0.3276(5) 0.9102(3) 0.0305(14) Uani 1 1 d . . .
H14 H 0.3925 0.2776 0.9423 0.037 Uiso 1 1 calc R . .
C15 C 0.3726(2) 0.4167(5) 0.9331(3) 0.0311(15) Uani 1 1 d . . .
H15 H 0.3787 0.4277 0.9805 0.037 Uiso 1 1 calc R . .
C16 C 0.3561(2) 0.4891(4) 0.8855(3) 0.0280(16) Uani 1 1 d . . .
H16 H 0.3519 0.5510 0.9007 0.034 Uiso 1 1 calc R . .
C17 C 0.3458(2) 0.4726(4) 0.8164(3) 0.0252(14) Uani 1 1 d . . .
H17 H 0.3338 0.5227 0.7842 0.030 Uiso 1 1 calc R . .
C18 C 0.4418(2) 0.5822(4) 0.7965(3) 0.0189(12) Uani 1 1 d . . .
C19 C 0.4787(2) 0.5506(4) 0.8546(3) 0.0263(14) Uani 1 1 d . . .
H19 H 0.4986 0.4987 0.8518 0.032 Uiso 1 1 calc R . .
C20 C 0.4867(3) 0.5948(5) 0.9176(3) 0.0366(17) Uani 1 1 d . . .
H20 H 0.5120 0.5728 0.9579 0.044 Uiso 1 1 calc R . .
C21 C 0.4573(3) 0.6717(5) 0.9214(4) 0.0380(17) Uani 1 1 d . . .
H21 H 0.4624 0.7011 0.9646 0.046 Uiso 1 1 calc R . .
C22 C 0.4213(2) 0.7045(5) 0.8630(4) 0.0345(16) Uani 1 1 d . . .
H22 H 0.4019 0.7574 0.8654 0.041 Uiso 1 1 calc R . .
C23 C 0.4136(2) 0.6605(4) 0.8009(3) 0.0266(14) Uani 1 1 d . . .
H23 H 0.3888 0.6835 0.7604 0.032 Uiso 1 1 calc R . .
C24 C 0.4588(2) 0.5978(4) 0.6693(3) 0.0194(12) Uani 1 1 d . . .
C25 C 0.5050(2) 0.5775(4) 0.6678(3) 0.0223(13) Uani 1 1 d . . .
H25 H 0.5216 0.5214 0.6891 0.027 Uiso 1 1 calc R . .
C26 C 0.5270(2) 0.6382(4) 0.6356(3) 0.0247(13) Uani 1 1 d . . .
H26 H 0.5586 0.6233 0.6347 0.030 Uiso 1 1 calc R . .
C27 C 0.5039(2) 0.7207(5) 0.6045(3) 0.0246(14) Uani 1 1 d . . .
H27 H 0.5194 0.7623 0.5826 0.029 Uiso 1 1 calc R . .
C28 C 0.4579(3) 0.7419(4) 0.6056(4) 0.0223(17) Uani 1 1 d . . .
H28 H 0.4420 0.7989 0.5851 0.027 Uiso 1 1 calc R . .
C29 C 0.4350(2) 0.6804(4) 0.6366(3) 0.0200(12) Uani 1 1 d . . .
H29 H 0.4029 0.6943 0.6357 0.024 Uiso 1 1 calc R . .
C30 C 0.3708(2) 0.4627(4) 0.4811(3) 0.0158(12) Uani 1 1 d . . .
C31 C 0.4124(2) 0.5186(4) 0.4895(3) 0.0207(12) Uani 1 1 d . . .
H31 H 0.4354 0.5316 0.5343 0.025 Uiso 1 1 calc R . .
C32 C 0.4196(2) 0.5545(4) 0.4320(3) 0.0285(14) Uani 1 1 d . . .
H32 H 0.4475 0.5929 0.4376 0.034 Uiso 1 1 calc R . .
C33 C 0.3870(2) 0.5356(4) 0.3667(3) 0.0275(14) Uani 1 1 d . . .
H33 H 0.3925 0.5607 0.3276 0.033 Uiso 1 1 calc R . .
C34 C 0.3471(3) 0.4811(4) 0.3586(4) 0.0242(15) Uani 1 1 d . . .
H34 H 0.3247 0.4678 0.3136 0.029 Uiso 1 1 calc R . .
C35 C 0.3385(2) 0.4440(4) 0.4156(3) 0.0239(13) Uani 1 1 d . . .
H35 H 0.3103 0.4060 0.4092 0.029 Uiso 1 1 calc R . .
C36 C 0.3102(2) 0.3334(4) 0.5258(3) 0.0185(12) Uani 1 1 d . . .
C37 C 0.3170(3) 0.2383(4) 0.5242(4) 0.0213(16) Uani 1 1 d . . .
H37 H 0.3493 0.2138 0.5359 0.026 Uiso 1 1 calc R . .
C38 C 0.2773(3) 0.1758(4) 0.5057(3) 0.0289(15) Uani 1 1 d . . .
H38 H 0.2827 0.1094 0.5053 0.035 Uiso 1 1 calc R . .
C39 C 0.2306(2) 0.2105(5) 0.4882(4) 0.0274(16) Uani 1 1 d . . .
H39 H 0.2034 0.1685 0.4767 0.033 Uiso 1 1 calc R . .
C40 C 0.2236(3) 0.3091(4) 0.4875(4) 0.0242(15) Uani 1 1 d . . .
H40 H 0.1912 0.3341 0.4734 0.029 Uiso 1 1 calc R . .
C41 C 0.2628(2) 0.3696(4) 0.5069(3) 0.0254(14) Uani 1 1 d . . .
H41 H 0.2577 0.4361 0.5074 0.030 Uiso 1 1 calc R . .
C1' C 0.0319(3) 0.7559(4) 0.7278(5) 0.035(2) Uani 1 1 d . . .
H1'1 H 0.0039 0.7346 0.6879 0.053 Uiso 1 1 calc R . .
H1'2 H 0.0466 0.8120 0.7151 0.053 Uiso 1 1 calc R . .
H1'3 H 0.0206 0.7721 0.7656 0.053 Uiso 1 1 calc R . .
C2' C 0.0696(2) 0.6774(4) 0.7505(3) 0.0214(13) Uani 1 1 d . . .
C3' C 0.1138(2) 0.7212(4) 0.8091(3) 0.0246(14) Uani 1 1 d . . .
H3'1 H 0.1008 0.7566 0.8400 0.030 Uiso 1 1 calc R . .
H3'2 H 0.1296 0.7679 0.7881 0.030 Uiso 1 1 calc R . .
C4' C 0.0830(2) 0.6508(4) 0.6869(3) 0.0220(13) Uani 1 1 d . . .
H4'1 H 0.0839 0.7102 0.6619 0.026 Uiso 1 1 calc R . .
H4'2 H 0.0559 0.6119 0.6559 0.026 Uiso 1 1 calc R . .
C5' C 0.0461(2) 0.5935(4) 0.7764(3) 0.0263(14) Uani 1 1 d . . .
H5'1 H 0.0122 0.5854 0.7434 0.032 Uiso 1 1 calc R . .
H5'2 H 0.0438 0.6124 0.8210 0.032 Uiso 1 1 calc R . .
C6' C 0.2171(2) 0.7118(4) 0.8952(4) 0.0195(15) Uani 1 1 d . . .
C7' C 0.2162(2) 0.8088(4) 0.8935(4) 0.0231(15) Uani 1 1 d . . .
H7' H 0.1862 0.8419 0.8727 0.028 Uiso 1 1 calc R . .
C8' C 0.2618(3) 0.8598(5) 0.9239(4) 0.0335(19) Uani 1 1 d . . .
H8' H 0.2617 0.9272 0.9239 0.040 Uiso 1 1 calc R . .
C9' C 0.3041(3) 0.8127(5) 0.9522(4) 0.0301(18) Uani 1 1 d . . .
H9' H 0.3338 0.8471 0.9718 0.036 Uiso 1 1 calc R . .
C10' C 0.3049(2) 0.7146(5) 0.9533(4) 0.0306(17) Uani 1 1 d . . .
H10' H 0.3352 0.6822 0.9733 0.037 Uiso 1 1 calc R . .
C11' C 0.2630(2) 0.6646(5) 0.9261(4) 0.0239(16) Uani 1 1 d . . .
H11' H 0.2640 0.5973 0.9276 0.029 Uiso 1 1 calc R . .
C12' C 0.1469(2) 0.6215(4) 0.9409(3) 0.0250(14) Uani 1 1 d . . .
C13' C 0.1274(2) 0.6912(5) 0.9698(3) 0.0297(15) Uani 1 1 d . . .
H13' H 0.1211 0.7522 0.9492 0.036 Uiso 1 1 calc R . .
C14' C 0.1169(2) 0.6736(5) 1.0282(4) 0.0398(17) Uani 1 1 d . . .
H14' H 0.1041 0.7229 1.0481 0.048 Uiso 1 1 calc R . .
C15' C 0.1247(3) 0.5854(5) 1.0580(4) 0.0413(18) Uani 1 1 d . . .
H15' H 0.1163 0.5729 1.0974 0.050 Uiso 1 1 calc R . .
C16' C 0.1446(4) 0.5162(6) 1.0308(4) 0.054(3) Uani 1 1 d . . .
H16' H 0.1514 0.4556 1.0521 0.065 Uiso 1 1 calc R . .
C17' C 0.1549(3) 0.5343(5) 0.9713(3) 0.0383(17) Uani 1 1 d . . .
H17' H 0.1678 0.4849 0.9516 0.046 Uiso 1 1 calc R . .
C18' C 0.0608(2) 0.4209(4) 0.8567(3) 0.0263(14) Uani 1 1 d . . .
C19' C 0.0226(2) 0.4517(5) 0.8779(3) 0.0314(15) Uani 1 1 d . . .
H19' H 0.0018 0.5025 0.8550 0.038 Uiso 1 1 calc R . .
C20' C 0.0160(3) 0.4053(5) 0.9340(4) 0.0426(18) Uani 1 1 d . . .
H20' H -0.0089 0.4264 0.9503 0.051 Uiso 1 1 calc R . .
C21' C 0.0448(3) 0.3309(5) 0.9651(4) 0.0462(19) Uani 1 1 d . . .
H21' H 0.0401 0.3005 1.0030 0.055 Uiso 1 1 calc R . .
C22' C 0.0814(3) 0.2986(5) 0.9419(4) 0.0411(18) Uani 1 1 d . . .
H22' H 0.1010 0.2456 0.9636 0.049 Uiso 1 1 calc R . .
C23' C 0.0893(2) 0.3426(5) 0.8881(3) 0.0330(15) Uani 1 1 d . . .
H23' H 0.1141 0.3201 0.8722 0.040 Uiso 1 1 calc R . .
C24' C 0.0431(2) 0.4056(4) 0.7122(3) 0.0218(13) Uani 1 1 d . . .
C25' C -0.0027(2) 0.4264(4) 0.6649(3) 0.0265(14) Uani 1 1 d . . .
H25' H -0.0194 0.4819 0.6705 0.032 Uiso 1 1 calc R . .
C26' C -0.0246(2) 0.3667(4) 0.6091(3) 0.0269(14) Uani 1 1 d . . .
H26' H -0.0555 0.3828 0.5756 0.032 Uiso 1 1 calc R . .
C27' C -0.0014(2) 0.2845(5) 0.6024(3) 0.0286(14) Uani 1 1 d . . .
H27' H -0.0170 0.2425 0.5653 0.034 Uiso 1 1 calc R . .
C28' C 0.0447(3) 0.2624(5) 0.6496(5) 0.0305(19) Uani 1 1 d . . .
H28' H 0.0608 0.2057 0.6449 0.037 Uiso 1 1 calc R . .
C29' C 0.0667(2) 0.3238(4) 0.7033(3) 0.0260(14) Uani 1 1 d . . .
H29' H 0.0987 0.3099 0.7348 0.031 Uiso 1 1 calc R . .
C30' C 0.1303(2) 0.5427(4) 0.6127(3) 0.0213(13) Uani 1 1 d . . .
C31' C 0.0910(2) 0.4847(4) 0.5810(3) 0.0253(13) Uani 1 1 d . . .
H31' H 0.0691 0.4700 0.6042 0.030 Uiso 1 1 calc R . .
C32' C 0.0821(2) 0.4462(4) 0.5157(3) 0.0292(14) Uani 1 1 d . . .
H32' H 0.0546 0.4066 0.4945 0.035 Uiso 1 1 calc R . .
C33' C 0.1151(2) 0.4677(4) 0.4822(3) 0.0305(15) Uani 1 1 d . . .
H33' H 0.1101 0.4421 0.4380 0.037 Uiso 1 1 calc R . .
C34' C 0.1550(2) 0.5268(4) 0.5141(4) 0.0269(16) Uani 1 1 d . . .
H34' H 0.1772 0.5417 0.4914 0.032 Uiso 1 1 calc R . .
C35' C 0.1623(2) 0.5633(4) 0.5776(3) 0.0258(14) Uani 1 1 d . . .
H35' H 0.1897 0.6035 0.5987 0.031 Uiso 1 1 calc R . .
C36' C 0.1886(2) 0.6757(4) 0.7165(3) 0.0240(14) Uani 1 1 d . . .
C37' C 0.1805(3) 0.7730(5) 0.7043(4) 0.0265(16) Uani 1 1 d . . .
H37' H 0.1481 0.7957 0.6813 0.032 Uiso 1 1 calc R . .
C38' C 0.2190(3) 0.8362(5) 0.7254(4) 0.0311(16) Uani 1 1 d . . .
H38' H 0.2129 0.9024 0.7196 0.037 Uiso 1 1 calc R . .
C39' C 0.2670(3) 0.8026(5) 0.7553(4) 0.0325(18) Uani 1 1 d . . .
H39' H 0.2936 0.8462 0.7682 0.039 Uiso 1 1 calc R . .
C40' C 0.2760(3) 0.7096(5) 0.7661(4) 0.0271(16) Uani 1 1 d . . .
H40' H 0.3088 0.6875 0.7864 0.033 Uiso 1 1 calc R . .
C41' C 0.2369(2) 0.6450(5) 0.7474(3) 0.0286(15) Uani 1 1 d . . .
H41' H 0.2435 0.5792 0.7558 0.034 Uiso 1 1 calc R . .
C1S C 0.2814(2) 0.6801(4) 0.6048(3) 0.0199(13) Uani 1 1 d . . .
C2S C 0.2535(3) 0.7661(4) 0.5832(4) 0.0239(17) Uani 1 1 d . . .
H2S1 H 0.2760 0.8193 0.5869 0.036 Uiso 1 1 calc R . .
H2S2 H 0.2343 0.7780 0.6127 0.036 Uiso 1 1 calc R . .
H2S3 H 0.2313 0.7596 0.5353 0.036 Uiso 1 1 calc R . .
C1S' C 0.2217(2) 0.3311(4) 0.8258(3) 0.0231(14) Uani 1 1 d . . .
C2S' C 0.2487(3) 0.2424(4) 0.8324(5) 0.032(2) Uani 1 1 d . . .
H2S4 H 0.2804 0.2477 0.8703 0.048 Uiso 1 1 calc R . .
H2S5 H 0.2542 0.2294 0.7894 0.048 Uiso 1 1 calc R . .
H2S6 H 0.2297 0.1906 0.8420 0.048 Uiso 1 1 calc R . .
Cu1 Cu 0.34626(3) 0.50224(5) 0.64470(4) 0.0179(2) Uani 1 1 d . . .
Cu1' Cu 0.15470(3) 0.50530(6) 0.79964(4) 0.0208(3) Uani 1 1 d . . .
F1 F 0.42550(17) 0.9474(3) 0.6889(3) 0.0680(16) Uani 1 1 d . . .
F2 F 0.37732(18) 1.0581(4) 0.6167(3) 0.0817(18) Uani 1 1 d . . .
F3 F 0.3637(3) 0.8927(6) 0.5912(5) 0.0514(16) Uani 0.50 1 d PU . .
F4 F 0.3149(3) 0.9848(6) 0.6221(5) 0.0491(17) Uani 0.50 1 d PU . .
F5 F 0.3766(3) 1.0356(6) 0.7129(4) 0.0425(17) Uani 0.50 1 d PU . .
F6 F 0.3613(3) 0.8784(6) 0.6965(5) 0.0519(17) Uani 0.50 1 d PU . .
F1' F 0.1862(4) 0.0260(7) 0.8162(6) 0.059(2) Uani 0.50 1 d PU . .
F2' F 0.0701(4) 0.0624(9) 0.7518(5) 0.044(2) Uani 0.50 1 d PU . .
F3' F 0.1094(4) 0.0670(7) 0.6961(5) 0.058(2) Uani 0.50 1 d PU . .
F4' F 0.1418(3) 0.1595(6) 0.7879(5) 0.0525(18) Uani 0.50 1 d PU . .
F5' F 0.1599(4) 0.0348(7) 0.8568(5) 0.0629(17) Uani 0.50 1 d PU . .
F6' F 0.1238(4) -0.0619(7) 0.7687(5) 0.060(2) Uani 0.50 1 d PU . .
F3B F 0.3912(4) 0.9371(7) 0.5821(5) 0.058(2) Uani 0.50 1 d PU . .
F4B F 0.3172(3) 0.9648(6) 0.5800(5) 0.0526(18) Uani 0.50 1 d PU . .
F5B F 0.3435(3) 0.9819(6) 0.6935(5) 0.0535(16) Uani 0.50 1 d PU . .
F6B F 0.3610(3) 0.8470(5) 0.6438(5) 0.0509(18) Uani 0.50 1 d PU . .
F1B' F 0.1853(3) 0.0366(6) 0.7702(5) 0.0483(19) Uani 0.50 1 d PU . .
F2B' F 0.0825(4) 0.0572(10) 0.7879(6) 0.052(2) Uani 0.50 1 d PU . .
F3B' F 0.1367(3) 0.1237(7) 0.7362(5) 0.0555(18) Uani 0.50 1 d PU . .
F4B' F 0.1322(4) 0.1242(7) 0.8389(6) 0.066(2) Uani 0.50 1 d PU . .
F5B' F 0.1185(3) -0.0332(6) 0.8349(5) 0.0507(17) Uani 0.50 1 d PU . .
F6B' F 0.1221(4) -0.0464(8) 0.7325(5) 0.055(2) Uani 0.50 1 d PU . .
N1S N 0.30326(17) 0.6113(3) 0.6217(2) 0.0212(11) Uani 1 1 d . . .
N1S' N 0.19964(18) 0.3983(4) 0.8199(2) 0.0230(11) Uani 1 1 d . . .
P1 P 0.33804(5) 0.36800(10) 0.70022(7) 0.0172(3) Uani 1 1 d . . .
P2 P 0.42559(5) 0.52634(10) 0.71136(8) 0.0180(4) Uani 1 1 d . . .
P3 P 0.35990(5) 0.42081(10) 0.55863(7) 0.0170(3) Uani 1 1 d . . .
P4 P 0.36986(6) 0.96126(12) 0.64630(10) 0.0328(4) Uani 1 1 d . . .
P1' P 0.16201(6) 0.63910(10) 0.86284(8) 0.0213(4) Uani 1 1 d . . .
P2' P 0.07623(6) 0.47787(11) 0.78811(8) 0.0214(4) Uani 1 1 d . . .
P3' P 0.14103(5) 0.58625(10) 0.69990(7) 0.0203(4) Uani 1 1 d . . .
P4' P 0.13000(7) 0.04627(12) 0.78043(10) 0.0332(4) 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'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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
C1 C2 C3 106.5(5) . . ?
C1 C2 C4 105.5(5) . . ?
C3 C2 C4 111.7(5) . . ?
C1 C2 C5 106.1(5) . . ?
C3 C2 C5 112.5(4) . . ?
C4 C2 C5 113.9(4) . . ?
C2 C3 P1 117.8(4) . . ?
C2 C4 P2 116.8(4) . . ?
C2 C5 P3 118.5(4) . . ?
C11 C6 C7 119.3(5) . . ?
C11 C6 P1 116.9(5) . . ?
C7 C6 P1 123.8(4) . . ?
C8 C7 C6 120.3(6) . . ?
C7 C8 C9 120.2(6) . . ?
C10 C9 C8 120.3(6) . . ?
C9 C10 C11 119.2(6) . . ?
C6 C11 C10 120.5(6) . . ?
C13 C12 C17 119.2(5) . . ?
C13 C12 P1 123.2(4) . . ?
C17 C12 P1 117.5(5) . . ?
C12 C13 C14 120.8(6) . . ?
C13 C14 C15 120.0(6) . . ?
C16 C15 C14 118.8(6) . . ?
C17 C16 C15 120.7(6) . . ?
C16 C17 C12 120.4(6) . . ?
C19 C18 C23 119.6(6) . . ?
C19 C18 P2 124.1(5) . . ?
C23 C18 P2 116.4(4) . . ?
C18 C19 C20 119.9(6) . . ?
C19 C20 C21 119.9(6) . . ?
C22 C21 C20 120.1(6) . . ?
C21 C22 C23 119.7(6) . . ?
C22 C23 C18 120.8(6) . . ?
C25 C24 C29 118.7(5) . . ?
C25 C24 P2 125.6(4) . . ?
C29 C24 P2 115.7(4) . . ?
C26 C25 C24 120.4(6) . . ?
C25 C26 C27 121.0(5) . . ?
C28 C27 C26 119.3(6) . . ?
C27 C28 C29 120.3(6) . . ?
C28 C29 C24 120.4(6) . . ?
C35 C30 C31 119.2(5) . . ?
C35 C30 P3 122.0(4) . . ?
C31 C30 P3 118.7(4) . . ?
C32 C31 C30 119.2(6) . . ?
C33 C32 C31 121.2(6) . . ?
C34 C33 C32 119.5(6) . . ?
C33 C34 C35 120.9(6) . . ?
C30 C35 C34 119.9(6) . . ?
C37 C36 C41 119.6(6) . . ?
C37 C36 P3 124.7(5) . . ?
C41 C36 P3 115.5(4) . . ?
C36 C37 C38 121.1(6) . . ?
C39 C38 C37 119.8(6) . . ?
C38 C39 C40 118.9(6) . . ?
C41 C40 C39 120.7(6) . . ?
C40 C41 C36 119.8(6) . . ?
C1' C2' C3' 105.2(5) . . ?
C1' C2' C4' 106.6(6) . . ?
C3' C2' C4' 111.9(5) . . ?
C1' C2' C5' 107.7(5) . . ?
C3' C2' C5' 112.1(5) . . ?
C4' C2' C5' 112.6(5) . . ?
C2' C3' P1' 117.6(4) . . ?
C2' C4' P3' 119.2(4) . . ?
C2' C5' P2' 118.4(4) . . ?
C7' C6' C11' 119.0(5) . . ?
C7' C6' P1' 123.2(4) . . ?
C11' C6' P1' 117.8(5) . . ?
C6' C7' C8' 118.7(6) . . ?
C9' C8' C7' 120.4(6) . . ?
C8' C9' C10' 120.7(6) . . ?
C11' C10' C9' 120.6(6) . . ?
C10' C11' C6' 120.6(6) . . ?
C17' C12' C13' 118.2(6) . . ?
C17' C12' P1' 118.2(5) . . ?
C13' C12' P1' 123.6(5) . . ?
C14' C13' C12' 120.8(6) . . ?
C15' C14' C13' 120.5(7) . . ?
C16' C15' C14' 119.4(7) . . ?
C15' C16' C17' 119.8(7) . . ?
C12' C17' C16' 121.2(7) . . ?
C23' C18' C19' 120.3(6) . . ?
C23' C18' P2' 116.2(5) . . ?
C19' C18' P2' 123.5(5) . . ?
C18' C19' C20' 118.3(6) . . ?
C21' C20' C19' 120.5(7) . . ?
C20' C21' C22' 120.7(7) . . ?
C23' C22' C21' 120.3(7) . . ?
C22' C23' C18' 119.8(7) . . ?
C25' C24' C29' 118.8(6) . . ?
C25' C24' P2' 125.1(5) . . ?
C29' C24' P2' 116.1(4) . . ?
C24' C25' C26' 120.4(6) . . ?
C27' C26' C25' 119.9(6) . . ?
C26' C27' C28' 120.4(6) . . ?
C29' C28' C27' 119.1(6) . . ?
C28' C29' C24' 121.3(6) . . ?
C31' C30' C35' 118.0(6) . . ?
C31' C30' P3' 119.7(4) . . ?
C35' C30' P3' 122.2(5) . . ?
C30' C31' C32' 122.2(6) . . ?
C31' C32' C33' 118.3(6) . . ?
C34' C33' C32' 119.7(6) . . ?
C35' C34' C33' 120.3(6) . . ?
C34' C35' C30' 121.4(6) . . ?
C41' C36' C37' 117.8(6) . . ?
C41' C36' P3' 116.8(5) . . ?
C37' C36' P3' 125.3(5) . . ?
C38' C37' C36' 120.6(6) . . ?
C37' C38' C39' 119.8(6) . . ?
C40' C39' C38' 120.8(6) . . ?
C39' C40' C41' 119.9(6) . . ?
C36' C41' C40' 121.0(6) . . ?
N1S C1S C2S 179.5(8) . . ?
N1S' C1S' C2S' 178.0(7) . . ?
N1S Cu1 P2 117.68(15) . . ?
N1S Cu1 P1 127.70(15) . . ?
P2 Cu1 P1 94.81(6) . . ?
N1S Cu1 P3 119.08(14) . . ?
P2 Cu1 P3 97.50(6) . . ?
P1 Cu1 P3 93.32(6) . . ?
N1S' Cu1' P2' 118.15(16) . . ?
N1S' Cu1' P1' 127.13(16) . . ?
P2' Cu1' P1' 95.02(6) . . ?
N1S' Cu1' P3' 118.27(15) . . ?
P2' Cu1' P3' 98.47(6) . . ?
P1' Cu1' P3' 93.44(6) . . ?
F3B F3 F6B 134.7(11) . . ?
F3B F3 P4 82.0(7) . . ?
F6B F3 P4 72.3(6) . . ?
F3B F3 F4B 104.0(9) . . ?
F6B F3 F4B 97.7(8) . . ?
P4 F3 F4B 64.4(5) . . ?
F4B F4 F5B 138.7(11) . . ?
F4B F4 P4 80.2(9) . . ?
F5B F4 P4 59.7(5) . . ?
F5B F5 P4 58.7(5) . . ?
F6B F6 F5B 115.3(8) . . ?
F6B F6 P4 68.3(6) . . ?
F5B F6 P4 55.1(4) . . ?
F1B' F1' F5' 143.0(12) . . ?
F1B' F1' P4' 81.1(9) . . ?
F5' F1' P4' 62.8(6) . . ?
F2B' F2' P4' 61.9(14) . . ?
F3B' F3' P4' 59.6(6) . . ?
F3B' F3' F6B' 108.4(8) . . ?
P4' F3' F6B' 56.2(4) . . ?
F3B' F4' F4B' 127.3(10) . . ?
F3B' F4' P4' 61.8(6) . . ?
F4B' F4' P4' 66.4(6) . . ?
F1' F5' F4B' 108.0(9) . . ?
F1' F5' F5B' 109.6(9) . . ?
F4B' F5' F5B' 99.3(8) . . ?
F1' F5' P4' 66.2(6) . . ?
F4B' F5' P4' 65.6(6) . . ?
F5B' F5' P4' 69.3(5) . . ?
F6B' F6' F5B' 146.5(16) . . ?
F6B' F6' P4' 80.7(13) . . ?
F5B' F6' P4' 68.4(6) . . ?
F3 F3B P4 58.5(6) . . ?
F4 F4B F3 112.4(10) . . ?
F4 F4B P4 65.8(8) . . ?
F3 F4B P4 52.4(4) . . ?
F5 F5B F4 116.2(9) . . ?
F5 F5B P4 78.1(7) . . ?
F4 F5B P4 64.0(5) . . ?
F5 F5B F6 111.6(8) . . ?
F4 F5B F6 97.6(7) . . ?
P4 F5B F6 65.8(5) . . ?
F6 F6B F3 127.9(9) . . ?
F6 F6B P4 69.5(6) . . ?
F3 F6B P4 58.6(5) . . ?
F1' F1B' P4' 65.2(8) . . ?
F2' F2B' P4' 92.6(17) . . ?
F2' F2B' F5B' 131(2) . . ?
P4' F2B' F5B' 64.5(5) . . ?
F2' F2B' F4B' 126(2) . . ?
P4' F2B' F4B' 60.3(5) . . ?
F5B' F2B' F4B' 81.2(6) . . ?
F4' F3B' F3' 139.5(11) . . ?
F4' F3B' P4' 75.2(7) . . ?
F3' F3B' P4' 75.1(6) . . ?
F4' F4B' F5' 106.2(9) . . ?
F4' F4B' P4' 67.0(6) . . ?
F5' F4B' P4' 58.7(5) . . ?
F4' F4B' F2B' 95.0(8) . . ?
F5' F4B' F2B' 87.3(7) . . ?
P4' F4B' F2B' 51.2(5) . . ?
F5' F5B' F6' 96.8(8) . . ?
F5' F5B' P4' 56.5(5) . . ?
F6' F5B' P4' 57.3(5) . . ?
F5' F5B' F2B' 87.8(7) . . ?
F6' F5B' F2B' 85.4(7) . . ?
P4' F5B' F2B' 50.3(4) . . ?
F6' F6B' P4' 71.3(12) . . ?
F6' F6B' F3' 127.7(15) . . ?
P4' F6B' F3' 59.1(5) . . ?
C1S N1S Cu1 172.2(5) . . ?
C1S' N1S' Cu1' 172.2(5) . . ?
C6 P1 C12 100.7(3) . . ?
C6 P1 C3 105.2(3) . . ?
C12 P1 C3 104.2(3) . . ?
C6 P1 Cu1 124.6(2) . . ?
C12 P1 Cu1 113.92(18) . . ?
C3 P1 Cu1 106.31(18) . . ?
C24 P2 C18 103.1(2) . . ?
C24 P2 C4 108.3(3) . . ?
C18 P2 C4 104.2(3) . . ?
C24 P2 Cu1 113.09(19) . . ?
C18 P2 Cu1 120.77(19) . . ?
C4 P2 Cu1 106.67(18) . . ?
C5 P3 C36 106.6(3) . . ?
C5 P3 C30 100.7(2) . . ?
C36 P3 C30 104.4(2) . . ?
C5 P3 Cu1 104.94(18) . . ?
C36 P3 Cu1 107.13(19) . . ?
C30 P3 Cu1 131.04(17) . . ?
F3 P4 F5B 134.7(6) . . ?
F3 P4 F4 93.6(5) . . ?
F5B P4 F4 56.3(5) . . ?
F3 P4 F2 105.6(5) . . ?
F5B P4 F2 105.7(4) . . ?
F4 P4 F2 87.5(4) . . ?
F3 P4 F1 100.1(4) . . ?
F5B P4 F1 109.3(4) . . ?
F4 P4 F1 165.2(5) . . ?
F2 P4 F1 94.1(3) . . ?
F3 P4 F6B 49.1(5) . . ?
F5B P4 F6B 95.9(5) . . ?
F4 P4 F6B 94.0(5) . . ?
F2 P4 F6B 154.7(5) . . ?
F1 P4 F6B 90.8(4) . . ?
F3 P4 F6 91.3(5) . . ?
F5B P4 F6 59.1(5) . . ?
F4 P4 F6 89.2(5) . . ?
F2 P4 F6 163.0(5) . . ?
F1 P4 F6 85.0(4) . . ?
F6B P4 F6 42.2(4) . . ?
F3 P4 F4B 63.2(5) . . ?
F5B P4 F4B 89.9(5) . . ?
F4 P4 F4B 34.0(4) . . ?
F2 P4 F4B 82.1(4) . . ?
F1 P4 F4B 160.7(5) . . ?
F6B P4 F4B 85.0(4) . . ?
F6 P4 F4B 104.1(5) . . ?
F3 P4 F5 176.8(5) . . ?
F5B P4 F5 43.1(4) . . ?
F4 P4 F5 86.5(5) . . ?
F2 P4 F5 77.6(4) . . ?
F1 P4 F5 79.5(4) . . ?
F6B P4 F5 127.7(5) . . ?
F6 P4 F5 85.5(5) . . ?
F4B P4 F5 117.7(4) . . ?
F3 P4 F3B 39.4(4) . . ?
F5B P4 F3B 170.8(5) . . ?
F4 P4 F3B 114.7(5) . . ?
F2 P4 F3B 73.8(4) . . ?
F1 P4 F3B 79.8(4) . . ?
F6B P4 F3B 82.8(5) . . ?
F6 P4 F3B 122.5(5) . . ?
F4B P4 F3B 81.0(5) . . ?
F5 P4 F3B 143.1(5) . . ?
C6' P1' C12' 102.0(3) . . ?
C6' P1' C3' 104.6(3) . . ?
C12' P1' C3' 104.2(3) . . ?
C6' P1' Cu1' 124.9(2) . . ?
C12' P1' Cu1' 113.3(2) . . ?
C3' P1' Cu1' 106.0(2) . . ?
C18' P2' C5' 104.9(3) . . ?
C18' P2' C24' 103.0(3) . . ?
C5' P2' C24' 107.4(3) . . ?
C18' P2' Cu1' 121.1(2) . . ?
C5' P2' Cu1' 106.4(2) . . ?
C24' P2' Cu1' 113.10(19) . . ?
C36' P3' C30' 105.8(3) . . ?
C36' P3' C4' 106.4(3) . . ?
C30' P3' C4' 101.1(3) . . ?
C36' P3' Cu1' 107.5(2) . . ?
C30' P3' Cu1' 130.27(18) . . ?
C4' P3' Cu1' 103.59(19) . . ?
F2B' P4' F3B' 109.1(6) . . ?
F2B' P4' F5' 96.6(6) . . ?
F3B' P4' F5' 124.8(6) . . ?
F2B' P4' F6' 93.4(7) . . ?
F3B' P4' F6' 131.4(6) . . ?
F5' P4' F6' 93.0(5) . . ?
F2B' P4' F1' 147.5(6) . . ?
F3B' P4' F1' 94.7(5) . . ?
F5' P4' F1' 51.0(5) . . ?
F6' P4' F1' 86.5(6) . . ?
F2B' P4' F6B' 102.7(7) . . ?
F3B' P4' F6B' 103.6(6) . . ?
F5' P4' F6B' 117.5(5) . . ?
F6' P4' F6B' 28.1(4) . . ?
F1' P4' F6B' 92.3(6) . . ?
F2B' P4' F4B' 68.6(7) . . ?
F3B' P4' F4B' 89.2(6) . . ?
F5' P4' F4B' 55.7(5) . . ?
F6' P4' F4B' 139.3(6) . . ?
F1' P4' F4B' 90.7(5) . . ?
F6B' P4' F4B' 166.5(6) . . ?
F2B' P4' F4' 93.5(7) . . ?
F3B' P4' F4' 43.0(5) . . ?
F5' P4' F4' 88.9(5) . . ?
F6' P4' F4' 172.6(6) . . ?
F1' P4' F4' 89.1(5) . . ?
F6B' P4' F4' 146.5(6) . . ?
F4B' P4' F4' 46.6(5) . . ?
F2B' P4' F2' 25.5(5) . . ?
F3B' P4' F2' 91.8(5) . . ?
F5' P4' F2' 122.1(6) . . ?
F6' P4' F2' 91.7(6) . . ?
F1' P4' F2' 172.7(6) . . ?
F6B' P4' F2' 89.4(6) . . ?
F4B' P4' F2' 86.1(6) . . ?
F4' P4' F2' 93.4(5) . . ?
F2B' P4' F3' 95.3(5) . . ?
F3B' P4' F3' 45.3(5) . . ?
F5' P4' F3' 167.0(6) . . ?
F6' P4' F3' 91.6(5) . . ?
F1' P4' F3' 117.3(6) . . ?
F6B' P4' F3' 64.7(5) . . ?
F4B' P4' F3' 124.9(5) . . ?
F4' P4' F3' 85.1(5) . . ?
F2' P4' F3' 69.9(5) . . ?
F2B' P4' F1B' 178.2(6) . . ?
F3B' P4' F1B' 69.1(5) . . ?
F5' P4' F1B' 84.5(5) . . ?
F6' P4' F1B' 87.9(5) . . ?
F1' P4' F1B' 33.8(4) . . ?
F6B' P4' F1B' 78.0(5) . . ?
F4B' P4' F1B' 111.1(5) . . ?
F4' P4' F1B' 85.1(4) . . ?
F2' P4' F1B' 153.3(5) . . ?
F3' P4' F1B' 83.5(5) . . ?
F2B' P4' F5B' 65.3(5) . . ?
F3B' P4' F5B' 173.2(5) . . ?
F5' P4' F5B' 54.2(5) . . ?
F6' P4' F5B' 54.4(5) . . ?
F1' P4' F5B' 89.1(5) . . ?
F6B' P4' F5B' 81.9(5) . . ?
F4B' P4' F5B' 85.0(5) . . ?
F4' P4' F5B' 131.6(5) . . ?
F2' P4' F5B' 84.1(5) . . ?
F3' P4' F5B' 136.9(5) . . ?
F1B' P4' F5B' 116.5(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
C1 C2 1.536(8) . ?
C2 C3 1.553(7) . ?
C2 C4 1.553(7) . ?
C2 C5 1.565(8) . ?
C3 P1 1.852(6) . ?
C4 P2 1.861(5) . ?
C5 P3 1.837(5) . ?
C6 C11 1.352(9) . ?
C6 C7 1.425(9) . ?
C6 P1 1.826(6) . ?
C7 C8 1.338(9) . ?
C8 C9 1.411(10) . ?
C9 C10 1.356(10) . ?
C10 C11 1.418(9) . ?
C12 C13 1.370(8) . ?
C12 C17 1.378(8) . ?
C12 P1 1.848(5) . ?
C13 C14 1.386(9) . ?
C14 C15 1.386(9) . ?
C15 C16 1.383(9) . ?
C16 C17 1.378(9) . ?
C18 C19 1.374(8) . ?
C18 C23 1.398(8) . ?
C18 P2 1.838(6) . ?
C19 C20 1.391(9) . ?
C20 C21 1.402(10) . ?
C21 C22 1.372(10) . ?
C22 C23 1.377(9) . ?
C24 C25 1.388(8) . ?
C24 C29 1.402(8) . ?
C24 P2 1.822(6) . ?
C25 C26 1.378(8) . ?
C26 C27 1.384(9) . ?
C27 C28 1.381(9) . ?
C28 C29 1.386(9) . ?
C30 C35 1.377(8) . ?
C30 C31 1.405(8) . ?
C30 P3 1.847(5) . ?
C31 C32 1.379(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.353(9) . ?
C34 C35 1.397(9) . ?
C36 C37 1.357(8) . ?
C36 C41 1.393(8) . ?
C36 P3 1.839(6) . ?
C37 C38 1.395(9) . ?
C38 C39 1.369(10) . ?
C39 C40 1.405(10) . ?
C40 C41 1.367(9) . ?
C1' C2' 1.513(9) . ?
C2' C3' 1.551(9) . ?
C2' C4' 1.553(8) . ?
C2' C5' 1.554(8) . ?
C3' P1' 1.857(6) . ?
C4' P3' 1.854(6) . ?
C5' P2' 1.826(6) . ?
C6' C7' 1.367(9) . ?
C6' C11' 1.426(9) . ?
C6' P1' 1.822(6) . ?
C7' C8' 1.443(9) . ?
C8' C9' 1.338(10) . ?
C9' C10' 1.384(10) . ?
C10' C11' 1.348(9) . ?
C12' C17' 1.364(10) . ?
C12' C13' 1.375(9) . ?
C12' P1' 1.842(6) . ?
C13' C14' 1.375(9) . ?
C14' C15' 1.371(10) . ?
C15' C16' 1.356(11) . ?
C16' C17' 1.396(10) . ?
C18' C23' 1.396(9) . ?
C18' C19' 1.404(9) . ?
C18' P2' 1.825(6) . ?
C19' C20' 1.410(9) . ?
C20' C21' 1.356(10) . ?
C21' C22' 1.394(10) . ?
C22' C23' 1.367(9) . ?
C24' C25' 1.378(8) . ?
C24' C29' 1.390(8) . ?
C24' P2' 1.837(6) . ?
C25' C26' 1.391(8) . ?
C26' C27' 1.374(9) . ?
C27' C28' 1.388(10) . ?
C28' C29' 1.377(10) . ?
C30' C31' 1.370(8) . ?
C30' C35' 1.404(8) . ?
C30' P3' 1.830(6) . ?
C31' C32' 1.397(9) . ?
C32' C33' 1.404(9) . ?
C33' C34' 1.392(10) . ?
C34' C35' 1.360(9) . ?
C36' C41' 1.394(9) . ?
C36' C37' 1.399(9) . ?
C36' P3' 1.815(6) . ?
C37' C38' 1.377(10) . ?
C38' C39' 1.397(10) . ?
C39' C40' 1.341(11) . ?
C40' C41' 1.401(9) . ?
C1S N1S 1.145(7) . ?
C1S C2S 1.440(9) . ?
C1S' N1S' 1.128(8) . ?
C1S' C2S' 1.457(9) . ?
Cu1 N1S 1.934(5) . ?
Cu1 P2 2.2599(17) . ?
Cu1 P1 2.2730(16) . ?
Cu1 P3 2.2755(16) . ?
Cu1' N1S' 1.944(5) . ?
Cu1' P2' 2.2481(18) . ?
Cu1' P1' 2.2646(17) . ?
Cu1' P3' 2.2729(17) . ?
F1 P4 1.560(5) . ?
F2 P4 1.544(5) . ?
F3 F3B 1.086(12) . ?
F3 F6B 1.293(13) . ?
F3 P4 1.459(9) . ?
F3 F4B 1.643(12) . ?
F4 F4B 0.943(11) . ?
F4 F5B 1.421(13) . ?
F4 P4 1.536(9) . ?
F5 F5B 1.181(12) . ?
F5 P4 1.690(8) . ?
F6 F6B 1.178(12) . ?
F6 F5B 1.544(12) . ?
F6 P4 1.642(8) . ?
F1' F1B' 0.959(12) . ?
F1' F5' 1.330(14) . ?
F1' P4' 1.566(10) . ?
F2' F2B' 0.711(12) . ?
F2' P4' 1.649(10) . ?
F3' F3B' 1.223(13) . ?
F3' P4' 1.664(9) . ?
F3' F6B' 1.752(14) . ?
F4' F3B' 1.149(13) . ?
F4' F4B' 1.287(14) . ?
F4' P4' 1.629(9) . ?
F5' F4B' 1.472(12) . ?
F5' F5B' 1.481(13) . ?
F5' P4' 1.523(10) . ?
F6' F6B' 0.767(11) . ?
F6' F5B' 1.494(14) . ?
F6' P4' 1.545(11) . ?
F3B P4 1.694(9) . ?
F4B P4 1.659(9) . ?
F5B P4 1.476(9) . ?
F6B P4 1.629(8) . ?
F1B' P4' 1.705(8) . ?
F2B' P4' 1.456(11) . ?
F2B' F5B' 1.719(13) . ?
F2B' F4B' 1.739(16) . ?
F3B' P4' 1.485(8) . ?
F4B' P4' 1.622(10) . ?
F5B' P4' 1.708(8) . ?
F6B' P4' 1.610(9) . ?
