#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179730 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/26/7002629.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_7002629
loop_
_publ_author_name
'Ruiz, Javier'
'Gonzalo, Marta P.'
'Vivanco, Marilín'
'Quesada, Roberto'
'Mosquera, Marta E. G.'
_publ_section_title
;
 Synthesis and reactivity of diphosphine metal complexes bearing
 peripheral ketenimine functionalities
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9280
_journal_paper_doi               10.1039/b903375k
_journal_year                    2009
_chemical_formula_moiety         'C60 H58 B Cu F4 N2 O4 P4, 2(C H Cl3), B F4 '
_chemical_formula_sum            'C62 H60 B2 Cl6 Cu F8 N2 O4 P4'
_chemical_formula_weight         1470.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6068(2)
_cell_length_b                   17.5173(2)
_cell_length_c                   39.3124(5)
_cell_measurement_reflns_used    13445
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.93
_cell_measurement_theta_min      2.067
_cell_volume                     13502.2(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            71577
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    4.128
_exptl_absorpt_correction_T_max  0.4320
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6044
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         12679
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0480
_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)+(0.0644P)²+13.5665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                9397
_reflns_number_total             12679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903375k.txt
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7002629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 0.61305(2) 0.94849(2) 0.138115(11) 0.02132(12) Uani 1 1 d . . .
P1 P 0.47299(4) 0.85457(4) 0.131653(19) 0.02284(17) Uani 1 1 d . . .
P2 P 0.75425(4) 0.86676(4) 0.12732(2) 0.02436(18) Uani 1 1 d . . .
P3 P 0.46813(4) 1.02759(4) 0.12223(2) 0.02339(17) Uani 1 1 d . . .
P4 P 0.75402(4) 1.04032(4) 0.129532(19) 0.02317(17) Uani 1 1 d . . .
N4 N 0.91739(13) 0.95270(15) 0.15950(7) 0.0311(6) Uani 1 1 d . . .
N3 N 0.31077(14) 0.94353(16) 0.16099(8) 0.0358(7) Uani 1 1 d . . .
O1 O 0.54918(10) 0.86463(12) 0.13472(6) 0.0285(5) Uani 1 1 d . . .
O2 O 0.68246(10) 0.87083(12) 0.14113(6) 0.0283(5) Uani 1 1 d . . .
O3 O 0.54493(10) 1.02277(12) 0.12354(5) 0.0271(5) Uani 1 1 d . . .
O4 O 0.67938(10) 1.03052(12) 0.13714(6) 0.0280(5) Uani 1 1 d . . .
C1 C 0.42988(15) 0.94273(17) 0.13714(8) 0.0253(6) Uani 1 1 d U . .
C3 C 0.36754(16) 0.94393(18) 0.15145(8) 0.0287(7) Uani 1 1 d U . .
C2 C 0.79868(14) 0.95329(17) 0.13514(7) 0.0230(6) Uani 1 1 d U . .
C4 C 0.86061(16) 0.95245(17) 0.14976(8) 0.0262(7) Uani 1 1 d U . .
C11 C 0.45331(16) 0.81543(18) 0.09073(8) 0.0291(7) Uani 1 1 d U . .
C12 C 0.5012(2) 0.7713(3) 0.07425(12) 0.0665(13) Uani 1 1 d U . .
H12 H 0.5433 0.7624 0.0844 0.080 Uiso 1 1 calc R . .
C13 C 0.4871(2) 0.7402(4) 0.04282(14) 0.0841(16) Uani 1 1 d U . .
H13 H 0.5195 0.7103 0.0318 0.101 Uiso 1 1 calc R . .
C14 C 0.4248(2) 0.7537(3) 0.02777(11) 0.0639(12) Uani 1 1 d U . .
H14 H 0.4155 0.7335 0.0064 0.077 Uiso 1 1 calc R . .
C15 C 0.3769(2) 0.7962(2) 0.04394(10) 0.0514(10) Uani 1 1 d U . .
H15 H 0.3347 0.8045 0.0338 0.062 Uiso 1 1 calc R . .
C16 C 0.39116(18) 0.8273(2) 0.07549(9) 0.0407(8) Uani 1 1 d U . .
H16 H 0.3583 0.8565 0.0865 0.049 Uiso 1 1 calc R . .
C21 C 0.80257(15) 0.79487(18) 0.14847(8) 0.0282(7) Uani 1 1 d U . .
C22 C 0.79429(16) 0.78910(19) 0.18359(8) 0.0317(7) Uani 1 1 d U . .
H22 H 0.7637 0.8208 0.1949 0.038 Uiso 1 1 calc R . .
C23 C 0.83195(18) 0.7358(2) 0.20149(10) 0.0404(8) Uani 1 1 d U . .
H23 H 0.8267 0.7319 0.2249 0.048 Uiso 1 1 calc R . .
C24 C 0.87745(17) 0.6881(2) 0.18486(10) 0.0409(8) Uani 1 1 d U . .
H24 H 0.9020 0.6518 0.1971 0.049 Uiso 1 1 calc R . .
C25 C 0.88634(17) 0.69439(19) 0.15013(10) 0.0401(8) Uani 1 1 d U . .
H25 H 0.9174 0.6629 0.1391 0.048 Uiso 1 1 calc R . .
C26 C 0.84888(16) 0.74788(18) 0.13148(9) 0.0331(7) Uani 1 1 d U . .
H26 H 0.8547 0.7521 0.1081 0.040 Uiso 1 1 calc R . .
C30 C 0.26365(16) 0.94708(19) 0.19032(8) 0.0318(7) Uani 1 1 d U . .
C31 C 0.44131(16) 0.79113(17) 0.16369(8) 0.0287(7) Uani 1 1 d U . .
C32 C 0.39220(19) 0.7367(2) 0.15690(10) 0.0421(9) Uani 1 1 d U . .
H32 H 0.3728 0.7336 0.1353 0.050 Uiso 1 1 calc R . .
C33 C 0.3716(2) 0.6862(2) 0.18246(10) 0.0513(10) Uani 1 1 d U . .
H33 H 0.3389 0.6493 0.1778 0.062 Uiso 1 1 calc R . .
C34 C 0.3996(2) 0.6910(2) 0.21418(10) 0.0480(10) Uani 1 1 d U . .
H34 H 0.3861 0.6569 0.2310 0.058 Uiso 1 1 calc R . .
C35 C 0.44754(19) 0.7460(2) 0.22153(9) 0.0434(9) Uani 1 1 d U . .
H35 H 0.4658 0.7493 0.2433 0.052 Uiso 1 1 calc R . .
C36 C 0.46882(17) 0.7968(2) 0.19648(8) 0.0335(7) Uani 1 1 d U . .
H36 H 0.5010 0.8341 0.2014 0.040 Uiso 1 1 calc R . .
C37 C 0.2694(2) 0.8709(2) 0.20908(11) 0.0531(10) Uani 1 1 d U . .
H37A H 0.2562 0.8302 0.1941 0.080 Uiso 1 1 calc R . .
H37B H 0.2400 0.8714 0.2286 0.080 Uiso 1 1 calc R . .
H37C H 0.3157 0.8633 0.2163 0.080 Uiso 1 1 calc R . .
C38 C 0.19206(18) 0.9574(3) 0.17591(10) 0.0489(10) Uani 1 1 d U . .
H38A H 0.1807 0.9142 0.1620 0.073 Uiso 1 1 calc R . .
H38B H 0.1905 1.0030 0.1624 0.073 Uiso 1 1 calc R . .
H38C H 0.1599 0.9614 0.1943 0.073 Uiso 1 1 calc R . .
C39 C 0.2833(2) 1.0138(2) 0.21212(10) 0.0454(9) Uani 1 1 d U . .
H39A H 0.2789 1.0601 0.1992 0.068 Uiso 1 1 calc R . .
H39B H 0.3297 1.0081 0.2195 0.068 Uiso 1 1 calc R . .
H39C H 0.2538 1.0160 0.2316 0.068 Uiso 1 1 calc R . .
C40 C 0.96036(17) 0.94947(19) 0.19058(9) 0.0332(7) Uani 1 1 d U . .
C41 C 0.75069(16) 0.84773(18) 0.08261(8) 0.0300(7) Uani 1 1 d U . .
C42 C 0.69274(18) 0.8108(2) 0.07010(9) 0.0402(8) Uani 1 1 d U . .
H42 H 0.6576 0.7974 0.0848 0.048 Uiso 1 1 calc R . .
C43 C 0.6876(2) 0.7942(2) 0.03576(10) 0.0489(10) Uani 1 1 d U . .
H43 H 0.6489 0.7698 0.0274 0.059 Uiso 1 1 calc R . .
C44 C 0.7396(2) 0.8135(2) 0.01398(10) 0.0485(10) Uani 1 1 d U . .
H44 H 0.7359 0.8019 -0.0090 0.058 Uiso 1 1 calc R . .
C45 C 0.7967(2) 0.8498(2) 0.02593(10) 0.0460(9) Uani 1 1 d U . .
H45 H 0.8315 0.8629 0.0110 0.055 Uiso 1 1 calc R . .
C46 C 0.80291(18) 0.8670(2) 0.06026(9) 0.0364(8) Uani 1 1 d U . .
H46 H 0.8419 0.8914 0.0683 0.044 Uiso 1 1 calc R . .
C47 C 0.9999(2) 1.0234(2) 0.19160(11) 0.0498(10) Uani 1 1 d U . .
H47A H 1.0279 1.0273 0.1717 0.075 Uiso 1 1 calc R . .
H47B H 1.0283 1.0243 0.2115 0.075 Uiso 1 1 calc R . .
H47C H 0.9687 1.0656 0.1923 0.075 Uiso 1 1 calc R . .
C48 C 1.00664(19) 0.8801(2) 0.18615(10) 0.0452(9) Uani 1 1 d U . .
H48A H 0.9795 0.8346 0.1858 0.068 Uiso 1 1 calc R . .
H48B H 1.0384 0.8777 0.2047 0.068 Uiso 1 1 calc R . .
H48C H 1.0312 0.8845 0.1651 0.068 Uiso 1 1 calc R . .
C49 C 0.9150(2) 0.9404(2) 0.22180(9) 0.0469(9) Uani 1 1 d U . .
H49A H 0.8908 0.8929 0.2204 0.070 Uiso 1 1 calc R . .
H49B H 0.8830 0.9819 0.2227 0.070 Uiso 1 1 calc R . .
H49C H 0.9427 0.9408 0.2419 0.070 Uiso 1 1 calc R . .
C51 C 0.43587(15) 1.10120(17) 0.14940(8) 0.0264(7) Uani 1 1 d U . .
C52 C 0.45394(16) 1.09689(18) 0.18376(8) 0.0305(7) Uani 1 1 d U . .
H52 H 0.4808 1.0568 0.1915 0.037 Uiso 1 1 calc R . .
C53 C 0.43152(17) 1.15289(19) 0.20632(9) 0.0348(7) Uani 1 1 d U . .
H53 H 0.4440 1.1506 0.2291 0.042 Uiso 1 1 calc R . .
C54 C 0.39082(18) 1.2116(2) 0.19482(10) 0.0407(8) Uani 1 1 d U . .
H54 H 0.3751 1.2483 0.2100 0.049 Uiso 1 1 calc R . .
C55 C 0.3732(2) 1.2164(2) 0.16075(10) 0.0455(9) Uani 1 1 d U . .
H55 H 0.3464 1.2568 0.1532 0.055 Uiso 1 1 calc R . .
C56 C 0.39531(17) 1.1613(2) 0.13788(9) 0.0366(8) Uani 1 1 d U . .
H56 H 0.3832 1.1644 0.1151 0.044 Uiso 1 1 calc R . .
C61 C 0.79506(14) 1.10637(17) 0.15753(8) 0.0240(6) Uani 1 1 d U . .
C62 C 0.83713(15) 1.16528(17) 0.14605(8) 0.0283(7) Uani 1 1 d U . .
H62 H 0.8430 1.1730 0.1228 0.034 Uiso 1 1 calc R . .
C63 C 0.87004(16) 1.21209(19) 0.16912(9) 0.0331(7) Uani 1 1 d U . .
H63 H 0.8984 1.2509 0.1613 0.040 Uiso 1 1 calc R . .
C64 C 0.86115(17) 1.20169(19) 0.20357(9) 0.0340(7) Uani 1 1 d U . .
H64 H 0.8832 1.2335 0.2190 0.041 Uiso 1 1 calc R . .
C65 C 0.81897(17) 1.14330(19) 0.21526(9) 0.0350(8) Uani 1 1 d U . .
H65 H 0.8130 1.1363 0.2385 0.042 Uiso 1 1 calc R . .
C66 C 0.78595(16) 1.09571(18) 0.19257(8) 0.0299(7) Uani 1 1 d U . .
H66 H 0.7579 1.0568 0.2005 0.036 Uiso 1 1 calc R . .
C71 C 0.44263(16) 1.04437(18) 0.07903(8) 0.0285(7) Uani 1 1 d U . .
C72 C 0.37542(18) 1.0309(2) 0.06853(9) 0.0393(8) Uani 1 1 d U . .
H72 H 0.3429 1.0150 0.0842 0.047 Uiso 1 1 calc R . .
C73 C 0.3575(2) 1.0413(2) 0.03491(10) 0.0500(10) Uani 1 1 d U . .
H73 H 0.3130 1.0319 0.0280 0.060 Uiso 1 1 calc R . .
C74 C 0.4055(2) 1.0656(2) 0.01148(10) 0.0512(10) Uani 1 1 d U . .
H74 H 0.3931 1.0730 -0.0111 0.061 Uiso 1 1 calc R . .
C75 C 0.4715(2) 1.0788(2) 0.02172(9) 0.0478(9) Uani 1 1 d U . .
H75 H 0.5038 1.0949 0.0060 0.057 Uiso 1 1 calc R . .
C76 C 0.49017(19) 1.0681(2) 0.05536(9) 0.0385(8) Uani 1 1 d U . .
H76 H 0.5350 1.0770 0.0620 0.046 Uiso 1 1 calc R . .
C81 C 0.76411(17) 1.06967(18) 0.08611(8) 0.0309(7) Uani 1 1 d U . .
C82 C 0.7060(2) 1.0899(2) 0.06794(9) 0.0437(9) Uani 1 1 d U . .
H82 H 0.6639 1.0917 0.0788 0.052 Uiso 1 1 calc R . .
C83 C 0.7112(3) 1.1074(3) 0.03374(11) 0.0600(11) Uani 1 1 d U . .
H83 H 0.6724 1.1218 0.0217 0.072 Uiso 1 1 calc R . .
C84 C 0.7724(3) 1.1037(2) 0.01740(10) 0.0574(11) Uani 1 1 d U . .
H84 H 0.7750 1.1148 -0.0057 0.069 Uiso 1 1 calc R . .
C85 C 0.8305(2) 1.0835(2) 0.03495(10) 0.0537(10) Uani 1 1 d U . .
H85 H 0.8722 1.0813 0.0237 0.064 Uiso 1 1 calc R . .
C86 C 0.8268(2) 1.0663(2) 0.06949(9) 0.0394(8) Uani 1 1 d U . .
H86 H 0.8659 1.0526 0.0814 0.047 Uiso 1 1 calc R . .
B1 B 0.62511(19) 0.9527(2) 0.22417(9) 0.0313(8) Uani 1 1 d . . .
F11 F 0.58639(10) 0.96167(12) 0.19405(5) 0.0408(5) Uani 1 1 d . . .
F12 F 0.69287(10) 0.94162(12) 0.21572(5) 0.0417(5) Uani 1 1 d . . .
F13 F 0.61903(12) 1.01845(13) 0.24333(6) 0.0545(6) Uani 1 1 d . . .
F14 F 0.60091(11) 0.89070(14) 0.24166(5) 0.0540(6) Uani 1 1 d . . .
B2 B 0.2914(2) 0.3445(3) 0.08785(12) 0.0483(11) Uani 1 1 d . . .
F21 F 0.30494(18) 0.3074(2) 0.05814(7) 0.0950(10) Uani 1 1 d . . .
F22 F 0.25202(12) 0.40830(15) 0.08075(8) 0.0712(8) Uani 1 1 d . . .
F23 F 0.25683(13) 0.29847(15) 0.11047(7) 0.0720(8) Uani 1 1 d . . .
F24 F 0.35256(11) 0.36855(13) 0.10255(5) 0.0501(5) Uani 1 1 d . . .
C1D C 0.4797(11) 0.3568(17) 0.0578(8) 0.041(3) Uani 0.723(17) 1 d PU A 1
H1D H 0.4308 0.3678 0.0595 0.049 Uiso 0.723(17) 1 calc PR A 1
Cl1 Cl 0.51160(15) 0.40809(17) 0.02258(7) 0.0461(9) Uani 0.723(17) 1 d P A 1
Cl2 Cl 0.51880(14) 0.39323(14) 0.09478(7) 0.0512(9) Uani 0.723(17) 1 d P A 1
Cl3 Cl 0.4887(2) 0.2610(2) 0.05499(11) 0.0727(10) Uani 0.723(17) 1 d P A 1
C1D' C 0.467(3) 0.365(4) 0.059(2) 0.039(6) Uani 0.277(17) 1 d PU A 2
H1D' H 0.4223 0.3887 0.0637 0.046 Uiso 0.277(17) 1 calc PR A 2
Cl1' Cl 0.5085(8) 0.4106(11) 0.0255(5) 0.136(7) Uani 0.277(17) 1 d P A 2
Cl2' Cl 0.5152(5) 0.354(3) 0.0946(3) 0.169(9) Uani 0.277(17) 1 d P A 2
Cl3' Cl 0.4578(15) 0.2650(8) 0.0423(6) 0.128(7) Uani 0.277(17) 1 d P A 2
C2D C 0.3508(2) 0.5506(2) 0.08467(10) 0.0530(10) Uani 1 1 d . . .
H2D H 0.3334 0.5054 0.0965 0.064 Uiso 1 1 calc R . .
Cl4 Cl 0.42930(8) 0.57437(10) 0.10226(4) 0.1035(6) Uani 1 1 d . . .
Cl5 Cl 0.35972(8) 0.52793(7) 0.04142(3) 0.0712(3) Uani 1 1 d . . .
Cl6 Cl 0.29334(6) 0.62432(7) 0.09078(3) 0.0704(3) 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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
O2 Cu1 O1 85.72(9) . . ?
O2 Cu1 O4 92.91(9) . . ?
O1 Cu1 O4 174.64(10) . . ?
O2 Cu1 O3 166.42(9) . . ?
O1 Cu1 O3 92.46(9) . . ?
O4 Cu1 O3 87.65(9) . . ?
O2 Cu1 F11 100.06(8) . . ?
O1 Cu1 F11 89.72(9) . . ?
O4 Cu1 F11 95.63(8) . . ?
O3 Cu1 F11 93.38(8) . . ?
O1 P1 C1 111.11(13) . . ?
O1 P1 C11 109.25(14) . . ?
C1 P1 C11 109.88(15) . . ?
O1 P1 C31 111.08(14) . . ?
C1 P1 C31 106.82(14) . . ?
C11 P1 C31 108.64(15) . . ?
O2 P2 C2 110.78(13) . . ?
O2 P2 C21 111.17(14) . . ?
C2 P2 C21 105.18(14) . . ?
O2 P2 C41 108.98(14) . . ?
C2 P2 C41 110.37(15) . . ?
C21 P2 C41 110.33(15) . . ?
O3 P3 C1 111.43(13) . . ?
O3 P3 C51 111.87(13) . . ?
C1 P3 C51 104.96(14) . . ?
O3 P3 C71 108.64(14) . . ?
C1 P3 C71 109.51(15) . . ?
C51 P3 C71 110.39(14) . . ?
O4 P4 C2 110.98(13) . . ?
O4 P4 C61 112.92(13) . . ?
C2 P4 C61 104.94(14) . . ?
O4 P4 C81 109.23(14) . . ?
C2 P4 C81 108.09(15) . . ?
C61 P4 C81 110.53(15) . . ?
C4 N4 C40 143.5(3) . . ?
C3 N3 C30 147.2(3) . . ?
P1 O1 Cu1 137.30(13) . . ?
P2 O2 Cu1 132.00(13) . . ?
P3 O3 Cu1 136.94(13) . . ?
P4 O4 Cu1 137.86(13) . . ?
C3 C1 P3 120.8(2) . . ?
C3 C1 P1 119.8(2) . . ?
P3 C1 P1 119.36(17) . . ?
N3 C3 C1 173.8(4) . . ?
C4 C2 P4 120.6(2) . . ?
C4 C2 P2 120.5(2) . . ?
P4 C2 P2 118.08(16) . . ?
N4 C4 C2 173.6(3) . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 P1 121.7(3) . . ?
C12 C11 P1 119.4(3) . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.7(4) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C26 C21 C22 120.5(3) . . ?
C26 C21 P2 122.6(3) . . ?
C22 C21 P2 116.8(2) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.1(3) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N3 C30 C39 108.6(3) . . ?
N3 C30 C38 106.9(3) . . ?
C39 C30 C38 110.9(3) . . ?
N3 C30 C37 107.1(3) . . ?
C39 C30 C37 112.7(3) . . ?
C38 C30 C37 110.5(3) . . ?
C32 C31 C36 119.7(3) . . ?
C32 C31 P1 122.3(3) . . ?
C36 C31 P1 118.0(2) . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.4(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C47 106.3(3) . . ?
N4 C40 C49 109.6(3) . . ?
C47 C40 C49 111.6(3) . . ?
N4 C40 C48 105.9(3) . . ?
C47 C40 C48 112.3(3) . . ?
C49 C40 C48 110.9(3) . . ?
C46 C41 C42 119.3(3) . . ?
C46 C41 P2 123.1(3) . . ?
C42 C41 P2 117.6(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.8(3) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C56 119.9(3) . . ?
C52 C51 P3 116.6(2) . . ?
C56 C51 P3 123.5(3) . . ?
C51 C52 C53 119.8(3) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 119.5(3) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C66 C61 C62 119.4(3) . . ?
C66 C61 P4 117.5(2) . . ?
C62 C61 P4 123.0(2) . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.8(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 119.6(3) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
C76 C71 C72 119.1(3) . . ?
C76 C71 P3 119.9(3) . . ?
C72 C71 P3 120.9(3) . . ?
C73 C72 C71 120.0(4) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.8(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 120.4(4) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.4(3) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C82 C81 C86 119.5(3) . . ?
C82 C81 P4 118.1(3) . . ?
C86 C81 P4 122.1(3) . . ?
C83 C82 C81 119.8(4) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C84 C83 C82 120.8(4) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C84 C85 C86 120.0(4) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 119.7(4) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
F14 B1 F12 110.0(3) . . ?
F14 B1 F13 110.9(3) . . ?
F12 B1 F13 109.3(3) . . ?
F14 B1 F11 108.8(3) . . ?
F12 B1 F11 109.3(3) . . ?
F13 B1 F11 108.5(3) . . ?
B1 F11 Cu1 132.45(19) . . ?
F21 B2 F23 111.7(4) . . ?
F21 B2 F22 108.7(4) . . ?
F23 B2 F22 109.1(4) . . ?
F21 B2 F24 109.4(4) . . ?
F23 B2 F24 109.4(4) . . ?
F22 B2 F24 108.6(4) . . ?
Cl2 C1D Cl1 108.0(16) . . ?
Cl2 C1D Cl3 111.6(17) . . ?
Cl1 C1D Cl3 114.5(15) . . ?
Cl2 C1D H1D 107.5 . . ?
Cl1 C1D H1D 107.5 . . ?
Cl3 C1D H1D 107.5 . . ?
Cl3' C1D' Cl2' 103(4) . . ?
Cl3' C1D' Cl1' 102(4) . . ?
Cl2' C1D' Cl1' 114(4) . . ?
Cl3' C1D' H1D' 112.2 . . ?
Cl2' C1D' H1D' 112.2 . . ?
Cl1' C1D' H1D' 112.2 . . ?
Cl6 C2D Cl4 110.0(2) . . ?
Cl6 C2D Cl5 111.6(2) . . ?
Cl4 C2D Cl5 110.5(3) . . ?
Cl6 C2D H2D 108.2 . . ?
Cl4 C2D H2D 108.2 . . ?
Cl5 C2D H2D 108.2 . . ?
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 O2 1.928(2) . ?
Cu1 O1 1.935(2) . ?
Cu1 O4 1.938(2) . ?
Cu1 O3 1.951(2) . ?
Cu1 F11 2.2719(19) . ?
P1 O1 1.509(2) . ?
P1 C1 1.774(3) . ?
P1 C11 1.791(3) . ?
P1 C31 1.791(3) . ?
P2 O2 1.510(2) . ?
P2 C2 1.775(3) . ?
P2 C21 1.782(3) . ?
P2 C41 1.790(3) . ?
P3 O3 1.509(2) . ?
P3 C1 1.765(3) . ?
P3 C51 1.790(3) . ?
P3 C71 1.794(3) . ?
P4 O4 1.504(2) . ?
P4 C2 1.772(3) . ?
P4 C61 1.788(3) . ?
P4 C81 1.794(3) . ?
N4 C4 1.177(4) . ?
N4 C40 1.485(4) . ?
N3 C3 1.175(4) . ?
N3 C30 1.479(4) . ?
C1 C3 1.346(4) . ?
C2 C4 1.343(4) . ?
C11 C16 1.374(5) . ?
C11 C12 1.378(5) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.396(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.383(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C30 C39 1.500(5) . ?
C30 C38 1.524(5) . ?
C30 C37 1.529(5) . ?
C31 C32 1.381(5) . ?
C31 C36 1.401(5) . ?
C32 C33 1.398(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C47 1.510(5) . ?
C40 C49 1.524(5) . ?
C40 C48 1.526(5) . ?
C41 C46 1.391(5) . ?
C41 C42 1.397(5) . ?
C42 C43 1.385(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.398(4) . ?
C51 C56 1.395(4) . ?
C52 C53 1.394(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.401(4) . ?
C61 C62 1.396(4) . ?
C62 C63 1.383(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.378(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.393(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C76 1.381(5) . ?
C71 C72 1.401(5) . ?
C72 C73 1.379(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.383(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.375(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.385(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.390(5) . ?
C81 C86 1.392(5) . ?
C82 C83 1.382(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.363(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.378(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.393(5) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
B1 F14 1.370(4) . ?
B1 F12 1.383(4) . ?
B1 F13 1.382(4) . ?
B1 F11 1.415(4) . ?
B2 F21 1.363(5) . ?
B2 F23 1.379(5) . ?
B2 F22 1.387(5) . ?
B2 F24 1.396(5) . ?
C1D Cl2 1.76(3) . ?
C1D Cl1 1.77(3) . ?
C1D Cl3 1.69(3) . ?
C1D H1D 0.9800 . ?
C1D' Cl3' 1.88(8) . ?
C1D' Cl2' 1.71(9) . ?
C1D' Cl1' 1.74(9) . ?
C1D' H1D' 0.9800 . ?
C2D Cl6 1.730(4) . ?
C2D Cl4 1.738(5) . ?
C2D Cl5 1.755(4) . ?
C2D H2D 0.9800 . ?
