#------------------------------------------------------------------------------
#$Date: 2016-10-12 04:24:54 +0300 (Wed, 12 Oct 2016) $
#$Revision: 187278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/18/2241881.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241881
loop_
_publ_author_name
'Nishikawa, Michihiro'
'Mutsuura, Kotaro'
'Tsubomura, Taro'
_publ_section_title
;
 Crystal structure of
 bis[μ-1,4-bis(diphenylphosphanyl)butane-κ²P:P']bis[(3,4,7,8-tetramethyl-1,10-phenanthroline-κ²N,N')copper(I)]
 bis(hexafluoridophosphate) dichloromethane disolvate
;
_journal_coeditor_code           RZ5194
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1554
_journal_page_last               1556
_journal_paper_doi               10.1107/S2056989016015553
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 (C28 H28 P2)2 (C16 H16 N2)2] (P F6)2, 2C H2 Cl2'
_chemical_formula_moiety
'C88 H88 Cu2 N4 P4 2+, 2(F6 P -), 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H92 Cl4 Cu2 F12 N4 P6'
_chemical_formula_weight         1912.38
_chemical_name_systematic
;Bis[μ-1,4-bis(diphenylphosphanyl)butane-κ²P:P']bis[(3,4,7,8-tetramethyl-1,10-phenanthroline-κ²N,N')copper(I)]
bis(hexafluoridophosphate) dichloromethane disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.302(13)
_cell_angle_beta                 98.665(12)
_cell_angle_gamma                103.284(13)
_cell_formula_units_Z            1
_cell_length_a                   11.723(15)
_cell_length_b                   12.967(16)
_cell_length_c                   16.06(2)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1533
_cell_volume                     2189(5)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2000)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2000)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2000)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device
;
   Rigaku Saturn70 CCD
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20388
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+2.0278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                6951
_reflns_number_total             9329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz5194sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2190(5)
_cod_database_code               2241881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.26867(4) 0.23663(4) 0.22973(3) 0.02662(15) Uani d . 1
P P2 0.36165(9) 0.12357(9) 0.15197(7) 0.0275(2) Uani d . 1
P P3 0.09667(9) 0.26348(8) 0.16520(7) 0.0265(2) Uani d . 1
P P4 0.12149(11) 0.18077(11) 0.81650(8) 0.0395(3) Uani d . 1
F F7 0.0743(3) 0.2452(3) 0.8990(2) 0.0573(8) Uani d . 1
F F8 0.2540(3) 0.2682(3) 0.8601(2) 0.0655(9) Uani d . 1
F F9 0.1681(3) 0.1150(3) 0.7334(2) 0.0746(10) Uani d . 1
F F10 0.1578(3) 0.1026(2) 0.8698(2) 0.0572(8) Uani d . 1
F F11 0.0859(3) 0.2600(3) 0.7650(2) 0.0701(10) Uani d . 1
N N12 0.2443(3) 0.2589(3) 0.3581(2) 0.0292(7) Uani d . 1
F F13 -0.0099(3) 0.0909(3) 0.7726(2) 0.0702(9) Uani d . 1
C C14 0.4484(4) 0.0520(3) 0.2078(3) 0.0310(9) Uani d . 1
C C15 0.4132(3) 0.5631(3) 0.4366(3) 0.0296(9) Uani d . 1
C C16 -0.1100(4) 0.1833(3) 0.0189(3) 0.0312(9) Uani d . 1
H H16A -0.0815 0.252 0.0042 0.037 Uiso calc R 1
H H16B -0.1577 0.2015 0.0646 0.037 Uiso calc R 1
C C17 0.2907(3) 0.3699(3) 0.4152(3) 0.0281(8) Uani d . 1
C C18 -0.0006(3) 0.1546(3) 0.0598(3) 0.0284(8) Uani d . 1
H H18A 0.0486 0.1401 0.0148 0.034 Uiso calc R 1
H H18B -0.0297 0.0833 0.0708 0.034 Uiso calc R 1
N N19 0.3846(3) 0.4014(3) 0.2999(2) 0.0293(7) Uani d . 1
C C20 0.4835(4) 0.6354(3) 0.4000(3) 0.0314(9) Uani d . 1
C C21 0.0450(4) 0.4616(4) 0.1457(3) 0.0414(11) Uani d . 1
H H21 -0.0273 0.4413 0.1645 0.05 Uiso calc R 1
C C22 0.5032(4) 0.5885(4) 0.3153(3) 0.0335(9) Uani d . 1
C C23 0.5963(4) 0.2594(4) 0.1741(3) 0.0387(10) Uani d . 1
H H23 0.6189 0.236 0.223 0.046 Uiso calc R 1
C C24 0.0731(6) 0.5596(4) 0.1243(3) 0.0556(15) Uani d . 1
H H24 0.0205 0.6059 0.1287 0.067 Uiso calc R 1
C C25 0.3660(3) 0.4468(3) 0.3833(3) 0.0254(8) Uani d . 1
C C26 0.0186(5) 0.3783(4) 0.3143(3) 0.0446(12) Uani d . 1
H H26 0.0771 0.445 0.3182 0.053 Uiso calc R 1
C C27 0.5335(4) 0.7615(3) 0.4518(3) 0.0395(10) Uani d . 1
H H27A 0.6038 0.7766 0.5003 0.059 Uiso calc R 1
H H27B 0.4714 0.79 0.4779 0.059 Uiso calc R 1
H H27C 0.558 0.8 0.4109 0.059 Uiso calc R 1
C C28 0.3189(4) 0.5288(4) 0.5536(3) 0.0356(10) Uani d . 1
H H28 0.3056 0.5576 0.6123 0.043 Uiso calc R 1
C C29 -0.0020(4) 0.2758(3) 0.2432(3) 0.0298(9) Uani d . 1
C C30 0.2647(4) 0.4102(4) 0.5002(3) 0.0317(9) Uani d . 1
C C31 0.6490(5) 0.3739(5) 0.0858(4) 0.0545(14) Uani d . 1
H H31 0.7068 0.4299 0.0752 0.065 Uiso calc R 1
C C32 -0.0873(4) 0.1812(4) 0.2409(3) 0.0420(11) Uani d . 1
H H32 -0.1021 0.1107 0.1931 0.05 Uiso calc R 1
C C33 0.4536(4) 0.0697(4) 0.2980(3) 0.0388(10) Uani d . 1
H H33 0.4097 0.1155 0.3294 0.047 Uiso calc R 1
C C34 0.5091(4) -0.0187(4) 0.1620(3) 0.0409(11) Uani d . 1
H H34 0.5048 -0.0327 0.0998 0.049 Uiso calc R 1
C C35 0.3884(4) 0.6012(4) 0.5232(3) 0.0338(9) Uani d . 1
H H35 0.4213 0.6792 0.5607 0.041 Uiso calc R 1
C C36 0.1367(4) 0.2211(4) 0.4677(3) 0.0357(10) Uani d . 1
C C37 0.1683(4) 0.1886(4) 0.3844(3) 0.0320(9) Uani d . 1
H H37 0.1335 0.1119 0.3443 0.038 Uiso calc R 1
C C38 0.2725(4) 0.0082(3) 0.0463(3) 0.0290(9) Uani d . 1
H H38A 0.2218 0.0378 0.0101 0.035 Uiso calc R 1
H H38B 0.3273 -0.022 0.0107 0.035 Uiso calc R 1
C C39 0.1922(4) -0.0868(3) 0.0665(3) 0.0312(9) Uani d . 1
H H39A 0.1415 -0.0548 0.1056 0.037 Uiso calc R 1
H H39B 0.2438 -0.1182 0.1004 0.037 Uiso calc R 1
C C40 0.5725(5) 0.6565(4) 0.2687(4) 0.0494(12) Uani d . 1
H H40A 0.5233 0.699 0.2472 0.074 Uiso calc R 1
H H40B 0.5919 0.605 0.2172 0.074 Uiso calc R 1
H H40C 0.6474 0.7098 0.3113 0.074 Uiso calc R 1
C C41 0.4780(4) 0.2122(3) 0.1195(3) 0.0313(9) Uani d . 1
C C42 0.1216(4) 0.3938(3) 0.1397(3) 0.0345(10) Uani d . 1
C C43 0.1520(5) 0.3689(4) 0.6160(3) 0.0496(12) Uani d . 1
H H43A 0.0786 0.3925 0.6088 0.074 Uiso calc R 1
H H43B 0.2182 0.4327 0.6601 0.074 Uiso calc R 1
H H43C 0.1376 0.3051 0.6372 0.074 Uiso calc R 1
C C44 0.5851(4) -0.0473(4) 0.2978(3) 0.0454(12) Uani d . 1
H H44 0.6341 -0.0789 0.3292 0.054 Uiso calc R 1
C C45 0.4481(4) 0.2465(4) 0.0471(3) 0.0404(10) Uani d . 1
H H45 0.3687 0.2151 0.0091 0.048 Uiso calc R 1
C C46 -0.0477(6) 0.3818(6) 0.3797(3) 0.0634(17) Uani d . 1
H H46 -0.0342 0.4516 0.4279 0.076 Uiso calc R 1
C C47 -0.1324(5) 0.2861(7) 0.3756(4) 0.0668(18) Uani d . 1
H H47 -0.1767 0.2899 0.4208 0.08 Uiso calc R 1
C C48 0.6798(4) 0.3394(4) 0.1573(3) 0.0478(12) Uani d . 1
H H48 0.7593 0.3712 0.1951 0.057 Uiso calc R 1
C C49 0.4531(4) 0.4712(4) 0.2693(3) 0.0334(9) Uani d . 1
H H49 0.4692 0.439 0.2121 0.04 Uiso calc R 1
C C50 0.2252(4) 0.4237(5) 0.1098(4) 0.0496(13) Uani d . 1
H H50 0.2777 0.3773 0.1038 0.06 Uiso calc R 1
C C51 0.5230(5) 0.0205(4) 0.3430(3) 0.0460(12) Uani d . 1
H H51 0.5273 0.034 0.4052 0.055 Uiso calc R 1
C C52 0.5765(4) -0.0695(4) 0.2073(3) 0.0445(11) Uani d . 1
H H52 0.6164 -0.1194 0.1754 0.053 Uiso calc R 1
C C53 0.0479(5) 0.1334(4) 0.4881(4) 0.0500(13) Uani d . 1
H H53A 0.0865 0.1228 0.5421 0.075 Uiso calc R 1
H H53B 0.0222 0.0611 0.4367 0.075 Uiso calc R 1
H H53C -0.0226 0.1593 0.4989 0.075 Uiso calc R 1
C C54 0.1851(4) 0.3328(4) 0.5270(3) 0.0354(10) Uani d . 1
C C55 0.5341(5) 0.3265(4) 0.0301(3) 0.0516(13) Uani d . 1
H H55 0.5135 0.3485 -0.0199 0.062 Uiso calc R 1
C C56 0.1779(6) 0.5883(5) 0.0967(4) 0.0689(18) Uani d . 1
H H56 0.1981 0.6555 0.0831 0.083 Uiso calc R 1
C C57 -0.1519(5) 0.1869(6) 0.3069(4) 0.0593(15) Uani d . 1
H H57 -0.2103 0.1206 0.3038 0.071 Uiso calc R 1
C C59 0.2525(5) 0.5213(6) 0.0887(4) 0.0709(19) Uani d . 1
H H59 0.3237 0.5413 0.0686 0.085 Uiso calc R 1
Cl Cl1 0.74499(14) 0.04960(12) 0.56451(11) 0.0641(4) Uani d . 1
Cl Cl2 0.79599(14) 0.29365(12) 0.61857(12) 0.0734(5) Uani d . 1
C C100 0.7937(6) 0.1792(5) 0.6560(4) 0.0699(17) Uani d . 1
H H10A 0.8757 0.1894 0.6901 0.084 Uiso calc R 1
H H10B 0.7388 0.1784 0.6971 0.084 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N12 Cu1 N19 . . 80.10(13)
N12 Cu1 P2 . . 127.97(10)
N19 Cu1 P2 . . 111.67(13)
N12 Cu1 P3 . . 100.49(11)
N19 Cu1 P3 . . 104.06(12)
P2 Cu1 P3 . . 122.83(8)
C41 P2 C38 . . 105.3(2)
C41 P2 C14 . . 102.2(2)
C38 P2 C14 . . 102.7(2)
C41 P2 Cu1 . . 106.99(16)
C38 P2 Cu1 . . 118.10(16)
C14 P2 Cu1 . . 119.70(16)
C29 P3 C18 . . 103.9(2)
C29 P3 C42 . . 105.8(2)
C18 P3 C42 . . 103.2(2)
C29 P3 Cu1 . . 109.29(15)
C18 P3 Cu1 . . 119.27(14)
C42 P3 Cu1 . . 114.08(15)
F7 P4 F9 . . 179.5(2)
F7 P4 F11 . . 89.82(19)
F9 P4 F11 . . 90.4(2)
F7 P4 F13 . . 89.8(2)
F9 P4 F13 . . 89.8(2)
F11 P4 F13 . . 90.7(2)
F7 P4 F8 . . 91.1(2)
F9 P4 F8 . . 89.4(2)
F11 P4 F8 . . 90.3(2)
F13 P4 F8 . . 178.68(19)
F7 P4 F10 . . 89.44(18)
F9 P4 F10 . . 90.3(2)
F11 P4 F10 . . 179.1(2)
F13 P4 F10 . . 89.8(2)
F8 P4 F10 . . 89.21(19)
C37 N12 C17 . . 117.3(4)
C37 N12 Cu1 . . 128.3(3)
C17 N12 Cu1 . . 112.2(3)
C33 C14 C34 . . 119.2(4)
C33 C14 P2 . . 119.1(3)
C34 C14 P2 . . 121.7(3)
C25 C15 C35 . . 118.2(4)
C25 C15 C20 . . 117.6(4)
C35 C15 C20 . . 124.2(4)
C18 C16 C39 . 2 113.3(3)
C18 C16 H16A . . 108.9
C39 C16 H16A 2 . 108.9
C18 C16 H16B . . 108.9
C39 C16 H16B 2 . 108.9
H16A C16 H16B . . 107.7
N12 C17 C30 . . 122.7(4)
N12 C17 C25 . . 116.8(4)
C30 C17 C25 . . 120.5(4)
C16 C18 P3 . . 115.4(3)
C16 C18 H18A . . 108.4
P3 C18 H18A . . 108.4
C16 C18 H18B . . 108.4
P3 C18 H18B . . 108.4
H18A C18 H18B . . 107.5
C49 N19 C25 . . 117.4(4)
C49 N19 Cu1 . . 129.5(3)
C25 N19 Cu1 . . 111.7(2)
C22 C20 C15 . . 119.2(4)
C22 C20 C27 . . 120.1(4)
C15 C20 C27 . . 120.7(4)
C42 C21 C24 . . 120.7(5)
C42 C21 H21 . . 119.7
C24 C21 H21 . . 119.7
C20 C22 C49 . . 117.9(4)
C20 C22 C40 . . 124.0(4)
C49 C22 C40 . . 118.1(4)
C48 C23 C41 . . 120.5(4)
C48 C23 H23 . . 119.8
C41 C23 H23 . . 119.8
C56 C24 C21 . . 119.4(5)
C56 C24 H24 . . 120.3
C21 C24 H24 . . 120.3
N19 C25 C15 . . 123.0(4)
N19 C25 C17 . . 116.8(3)
C15 C25 C17 . . 120.2(4)
C46 C26 C29 . . 119.2(5)
C46 C26 H26 . . 120.4
C29 C26 H26 . . 120.4
C20 C27 H27A . . 109.5
C20 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C20 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C35 C28 C30 . . 122.3(4)
C35 C28 H28 . . 118.8
C30 C28 H28 . . 118.8
C32 C29 C26 . . 118.2(4)
C32 C29 P3 . . 120.9(3)
C26 C29 P3 . . 120.3(4)
C17 C30 C54 . . 118.6(4)
C17 C30 C28 . . 117.2(4)
C54 C30 C28 . . 124.2(4)
C55 C31 C48 . . 119.7(5)
C55 C31 H31 . . 120.1
C48 C31 H31 . . 120.1
C29 C32 C57 . . 121.4(5)
C29 C32 H32 . . 119.3
C57 C32 H32 . . 119.3
C14 C33 C51 . . 120.2(4)
C14 C33 H33 . . 119.9
C51 C33 H33 . . 119.9
C14 C34 C52 . . 120.1(4)
C14 C34 H34 . . 119.9
C52 C34 H34 . . 119.9
C28 C35 C15 . . 121.6(4)
C28 C35 H35 . . 119.2
C15 C35 H35 . . 119.2
C54 C36 C37 . . 119.1(4)
C54 C36 C53 . . 122.3(4)
C37 C36 C53 . . 118.5(4)
N12 C37 C36 . . 124.1(4)
N12 C37 H37 . . 118
C36 C37 H37 . . 118
C39 C38 P2 . . 110.2(3)
C39 C38 H38A . . 109.6
P2 C38 H38A . . 109.6
C39 C38 H38B . . 109.6
P2 C38 H38B . . 109.6
H38A C38 H38B . . 108.1
C38 C39 C16 . 2 112.9(3)
C38 C39 H39A . . 109
C16 C39 H39A 2 . 109
C38 C39 H39B . . 109
C16 C39 H39B 2 . 109
H39A C39 H39B . . 107.8
C22 C40 H40A . . 109.5
C22 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
C22 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
C45 C41 C23 . . 118.5(4)
C45 C41 P2 . . 120.7(3)
C23 C41 P2 . . 120.3(3)
C50 C42 C21 . . 118.6(4)
C50 C42 P3 . . 115.8(3)
C21 C42 P3 . . 125.5(4)
C54 C43 H43A . . 109.5
C54 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
C54 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
C51 C44 C52 . . 120.1(4)
C51 C44 H44 . . 120
C52 C44 H44 . . 120
C55 C45 C41 . . 120.4(4)
C55 C45 H45 . . 119.8
C41 C45 H45 . . 119.8
C47 C46 C26 . . 121.3(5)
C47 C46 H46 . . 119.3
C26 C46 H46 . . 119.3
C57 C47 C46 . . 119.4(5)
C57 C47 H47 . . 120.3
C46 C47 H47 . . 120.3
C23 C48 C31 . . 120.7(5)
C23 C48 H48 . . 119.7
C31 C48 H48 . . 119.7
N19 C49 C22 . . 124.8(4)
N19 C49 H49 . . 117.6
C22 C49 H49 . . 117.6
C42 C50 C59 . . 120.4(5)
C42 C50 H50 . . 119.8
C59 C50 H50 . . 119.8
C44 C51 C33 . . 120.2(4)
C44 C51 H51 . . 119.9
C33 C51 H51 . . 119.9
C44 C52 C34 . . 120.0(4)
C44 C52 H52 . . 120
C34 C52 H52 . . 120
C36 C53 H53A . . 109.5
C36 C53 H53B . . 109.5
H53A C53 H53B . . 109.5
C36 C53 H53C . . 109.5
H53A C53 H53C . . 109.5
H53B C53 H53C . . 109.5
C36 C54 C30 . . 118.1(4)
C36 C54 C43 . . 119.8(4)
C30 C54 C43 . . 122.1(4)
C31 C55 C45 . . 120.2(5)
C31 C55 H55 . . 119.9
C45 C55 H55 . . 119.9
C59 C56 C24 . . 120.5(5)
C59 C56 H56 . . 119.7
C24 C56 H56 . . 119.7
C47 C57 C32 . . 120.4(6)
C47 C57 H57 . . 119.8
C32 C57 H57 . . 119.8
C56 C59 C50 . . 120.4(6)
C56 C59 H59 . . 119.8
C50 C59 H59 . . 119.8
Cl1 C100 Cl2 . . 110.9(3)
Cl1 C100 H10A . . 109.5
Cl2 C100 H10A . . 109.5
Cl1 C100 H10B . . 109.5
Cl2 C100 H10B . . 109.5
H10A C100 H10B . . 108.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N12 . 2.063(4)
Cu1 N19 . 2.091(4)
Cu1 P2 . 2.212(2)
Cu1 P3 . 2.276(2)
P2 C41 . 1.823(4)
P2 C38 . 1.834(4)
P2 C14 . 1.839(4)
P3 C29 . 1.824(4)
P3 C18 . 1.827(4)
P3 C42 . 1.831(5)
P4 F7 . 1.580(3)
P4 F9 . 1.589(3)
P4 F11 . 1.595(3)
P4 F13 . 1.600(4)
P4 F8 . 1.598(4)
P4 F10 . 1.604(3)
N12 C37 . 1.337(5)
N12 C17 . 1.368(5)
C14 C33 . 1.383(6)
C14 C34 . 1.386(6)
C15 C25 . 1.406(6)
C15 C35 . 1.422(6)
C15 C20 . 1.428(6)
C16 C18 . 1.528(6)
C16 C39 2 1.532(6)
C16 H16A . 0.99
C16 H16B . 0.99
C17 C30 . 1.406(6)
C17 C25 . 1.446(5)
C18 H18A . 0.99
C18 H18B . 0.99
N19 C49 . 1.330(5)
N19 C25 . 1.357(5)
C20 C22 . 1.383(6)
C20 C27 . 1.507(6)
C21 C42 . 1.387(6)
C21 C24 . 1.398(7)
C21 H21 . 0.95
C22 C49 . 1.399(6)
C22 C40 . 1.505(6)
C23 C48 . 1.376(7)
C23 C41 . 1.406(6)
C23 H23 . 0.95
C24 C56 . 1.379(9)
C24 H24 . 0.95
C26 C46 . 1.392(8)
C26 C29 . 1.395(6)
C26 H26 . 0.95
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 C35 . 1.356(6)
C28 C30 . 1.436(6)
C28 H28 . 0.95
C29 C32 . 1.380(6)
C30 C54 . 1.423(6)
C31 C55 . 1.380(7)
C31 C48 . 1.386(8)
C31 H31 . 0.95
C32 C57 . 1.387(7)
C32 H32 . 0.95
C33 C51 . 1.394(6)
C33 H33 . 0.95
C34 C52 . 1.397(6)
C34 H34 . 0.95
C35 H35 . 0.95
C36 C54 . 1.386(6)
C36 C37 . 1.404(6)
C36 C53 . 1.510(6)
C37 H37 . 0.95
C38 C39 . 1.522(6)
C38 H38A . 0.99
C38 H38B . 0.99
C39 C16 2 1.532(6)
C39 H39A . 0.99
C39 H39B . 0.99
C40 H40A . 0.98
C40 H40B . 0.98
C40 H40C . 0.98
C41 C45 . 1.394(6)
C42 C50 . 1.391(7)
C43 C54 . 1.498(6)
C43 H43A . 0.98
C43 H43B . 0.98
C43 H43C . 0.98
C44 C51 . 1.372(7)
C44 C52 . 1.374(7)
C44 H44 . 0.95
C45 C55 . 1.396(6)
C45 H45 . 0.95
C46 C47 . 1.376(9)
C46 H46 . 0.95
C47 C57 . 1.350(9)
C47 H47 . 0.95
C48 H48 . 0.95
C49 H49 . 0.95
C50 C59 . 1.391(7)
C50 H50 . 0.95
C51 H51 . 0.95
C52 H52 . 0.95
C53 H53A . 0.98
C53 H53B . 0.98
C53 H53C . 0.98
C55 H55 . 0.95
C56 C59 . 1.360(9)
C56 H56 . 0.95
C57 H57 . 0.95
C59 H59 . 0.95
Cl1 C100 . 1.751(6)
Cl2 C100 . 1.764(6)
C100 H10A . 0.99
C100 H10B . 0.99
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C32 H32 F10 2_556 0.95 2.51 3.382(6) 152
C100 H10A F11 1_655 0.99 2.39 3.360(8) 165
C100 H10A F13 1_655 0.99 2.55 3.373(9) 141
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N12 Cu1 P2 C41 . . -124.73(19)
N19 Cu1 P2 C41 . . -30.41(18)
P3 Cu1 P2 C41 . . 94.16(16)
N12 Cu1 P2 C38 . . 116.9(2)
N19 Cu1 P2 C38 . . -148.81(18)
P3 Cu1 P2 C38 . . -24.24(16)
N12 Cu1 P2 C14 . . -9.4(2)
N19 Cu1 P2 C14 . . 84.91(19)
P3 Cu1 P2 C14 . . -150.52(16)
N12 Cu1 P3 C29 . . -6.90(17)
N19 Cu1 P3 C29 . . -89.21(18)
P2 Cu1 P3 C29 . . 142.87(16)
N12 Cu1 P3 C18 . . -126.11(19)
N19 Cu1 P3 C18 . . 151.59(18)
P2 Cu1 P3 C18 . . 23.67(17)
N12 Cu1 P3 C42 . . 111.35(18)
N19 Cu1 P3 C42 . . 29.04(19)
P2 Cu1 P3 C42 . . -98.87(18)
N19 Cu1 N12 C37 . . 175.8(4)
P2 Cu1 N12 C37 . . -74.4(4)
P3 Cu1 N12 C37 . . 73.2(4)
N19 Cu1 N12 C17 . . 13.1(3)
P2 Cu1 N12 C17 . . 122.9(3)
P3 Cu1 N12 C17 . . -89.5(3)
C41 P2 C14 C33 . . 118.2(4)
C38 P2 C14 C33 . . -132.8(4)
Cu1 P2 C14 C33 . . 0.4(4)
C41 P2 C14 C34 . . -61.6(4)
C38 P2 C14 C34 . . 47.4(4)
Cu1 P2 C14 C34 . . -179.4(3)
C37 N12 C17 C30 . . 2.3(6)
Cu1 N12 C17 C30 . . 167.1(3)
C37 N12 C17 C25 . . -175.8(3)
Cu1 N12 C17 C25 . . -11.0(4)
C39 C16 C18 P3 2 . -176.9(3)
C29 P3 C18 C16 . . 61.4(3)
C42 P3 C18 C16 . . -48.9(3)
Cu1 P3 C18 C16 . . -176.6(2)
N12 Cu1 N19 C49 . . -179.5(4)
P2 Cu1 N19 C49 . . 53.4(4)
P3 Cu1 N19 C49 . . -81.1(4)
N12 Cu1 N19 C25 . . -13.4(3)
P2 Cu1 N19 C25 . . -140.4(2)
P3 Cu1 N19 C25 . . 85.1(3)
C25 C15 C20 C22 . . -0.7(6)
C35 C15 C20 C22 . . 179.1(4)
C25 C15 C20 C27 . . 178.0(4)
C35 C15 C20 C27 . . -2.3(6)
C15 C20 C22 C49 . . -0.3(6)
C27 C20 C22 C49 . . -179.0(4)
C15 C20 C22 C40 . . 178.1(4)
C27 C20 C22 C40 . . -0.6(7)
C42 C21 C24 C56 . . 0.3(7)
C49 N19 C25 C15 . . 1.6(6)
Cu1 N19 C25 C15 . . -166.3(3)
C49 N19 C25 C17 . . 179.6(3)
Cu1 N19 C25 C17 . . 11.6(4)
C35 C15 C25 N19 . . -179.7(3)
C20 C15 C25 N19 . . 0.0(6)
C35 C15 C25 C17 . . 2.4(6)
C20 C15 C25 C17 . . -177.8(3)
N12 C17 C25 N19 . . -0.5(5)
C30 C17 C25 N19 . . -178.7(3)
N12 C17 C25 C15 . . 177.5(3)
C30 C17 C25 C15 . . -0.7(6)
C46 C26 C29 C32 . . -0.5(6)
C46 C26 C29 P3 . . -171.7(4)
C18 P3 C29 C32 . . 37.4(4)
C42 P3 C29 C32 . . 145.8(3)
Cu1 P3 C29 C32 . . -91.0(3)
C18 P3 C29 C26 . . -151.7(3)
C42 P3 C29 C26 . . -43.3(4)
Cu1 P3 C29 C26 . . 80.0(4)
N12 C17 C30 C54 . . -1.3(6)
C25 C17 C30 C54 . . 176.8(4)
N12 C17 C30 C28 . . -179.9(4)
C25 C17 C30 C28 . . -1.8(6)
C35 C28 C30 C17 . . 2.7(6)
C35 C28 C30 C54 . . -175.8(4)
C26 C29 C32 C57 . . 0.4(7)
P3 C29 C32 C57 . . 171.5(4)
C34 C14 C33 C51 . . 2.6(7)
P2 C14 C33 C51 . . -177.2(4)
C33 C14 C34 C52 . . -1.3(7)
P2 C14 C34 C52 . . 178.5(4)
C30 C28 C35 C15 . . -1.0(6)
C25 C15 C35 C28 . . -1.6(6)
C20 C15 C35 C28 . . 178.6(4)
C17 N12 C37 C36 . . -2.1(6)
Cu1 N12 C37 C36 . . -164.0(3)
C54 C36 C37 N12 . . 0.7(6)
C53 C36 C37 N12 . . 178.9(4)
C41 P2 C38 C39 . . 166.2(3)
C14 P2 C38 C39 . . 59.6(3)
Cu1 P2 C38 C39 . . -74.5(3)
P2 C38 C39 C16 . 2 176.9(3)
C48 C23 C41 C45 . . 1.3(6)
C48 C23 C41 P2 . . -170.4(4)
C38 P2 C41 C45 . . 47.9(4)
C14 P2 C41 C45 . . 154.9(4)
Cu1 P2 C41 C45 . . -78.5(4)
C38 P2 C41 C23 . . -140.5(3)
C14 P2 C41 C23 . . -33.6(4)
Cu1 P2 C41 C23 . . 93.0(3)
C24 C21 C42 C50 . . -1.6(7)
C24 C21 C42 P3 . . -179.9(3)
C29 P3 C42 C50 . . 157.2(4)
C18 P3 C42 C50 . . -93.9(4)
Cu1 P3 C42 C50 . . 37.0(4)
C29 P3 C42 C21 . . -24.4(4)
C18 P3 C42 C21 . . 84.5(4)
Cu1 P3 C42 C21 . . -144.6(3)
C23 C41 C45 C55 . . -0.4(7)
P2 C41 C45 C55 . . 171.2(4)
C29 C26 C46 C47 . . 0.4(7)
C26 C46 C47 C57 . . -0.2(8)
C41 C23 C48 C31 . . -0.6(7)
C55 C31 C48 C23 . . -0.9(8)
C25 N19 C49 C22 . . -2.8(6)
Cu1 N19 C49 C22 . . 162.7(3)
C20 C22 C49 N19 . . 2.1(6)
C40 C22 C49 N19 . . -176.4(4)
C21 C42 C50 C59 . . 1.6(7)
P3 C42 C50 C59 . . -179.9(4)
C52 C44 C51 C33 . . -1.8(8)
C14 C33 C51 C44 . . -1.1(7)
C51 C44 C52 C34 . . 3.1(8)
C14 C34 C52 C44 . . -1.5(7)
C37 C36 C54 C30 . . 0.4(6)
C53 C36 C54 C30 . . -177.7(4)
C37 C36 C54 C43 . . 179.9(4)
C53 C36 C54 C43 . . 1.7(7)
C17 C30 C54 C36 . . -0.1(6)
C28 C30 C54 C36 . . 178.3(4)
C17 C30 C54 C43 . . -179.6(4)
C28 C30 C54 C43 . . -1.1(7)
C48 C31 C55 C45 . . 1.8(8)
C41 C45 C55 C31 . . -1.1(8)
C21 C24 C56 C59 . . 1.1(8)
C46 C47 C57 C32 . . 0.0(8)
C29 C32 C57 C47 . . -0.1(8)
C24 C56 C59 C50 . . -1.1(9)
C42 C50 C59 C56 . . -0.2(9)

_cod_database_fobs_code 2241881
