#------------------------------------------------------------------------------
#$Date: 2018-01-03 05:09:08 +0200 (Wed, 03 Jan 2018) $
#$Revision: 204673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/51/7045196.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_7045196
loop_
_publ_author_name
'Li, S. T.'
'Braun-Cula, B'
'Hoof, S.'
'Limberg, C.'
_publ_section_title
;
 Copper(i) complexes based on ligand systems with two different binding
 sites: synthesis, structures and reaction with O2.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              544
_journal_page_last               560
_journal_paper_doi               10.1039/c7dt03752j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C41 H52 Cu2 F12 N8 O P2'
_chemical_formula_sum            'C41 H52 Cu2 F12 N8 O P2'
_chemical_formula_weight         1089.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-03 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.872(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2462(9)
_cell_length_b                   9.2140(5)
_cell_length_c                   35.166(2)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.37
_cell_volume                     4591.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            85974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+7.7716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7063
_reflns_number_total             8436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03752j2.cif
_cod_data_source_block           sl328
_cod_database_code               7045196
_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.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu2 Cu 0.48609(2) 0.27979(3) 0.18665(2) 0.01969(8) Uani 1 1 d . . .
Cu1 Cu 0.93450(2) 0.28508(3) 0.06906(2) 0.02060(8) Uani 1 1 d . . .
O1 O 0.71284(11) 0.17584(18) 0.07329(4) 0.0177(4) Uani 1 1 d . . .
N2 N 0.99927(13) 0.2432(2) 0.02279(5) 0.0171(4) Uani 1 1 d . . .
N1 N 0.81186(13) 0.3394(2) 0.02150(5) 0.0170(4) Uani 1 1 d . . .
N4 N 0.60639(14) 0.3211(2) 0.15699(5) 0.0187(4) Uani 1 1 d . . .
N6 N 0.40476(14) 0.3694(2) 0.13796(5) 0.0185(4) Uani 1 1 d . . .
N5 N 0.50264(15) 0.4977(2) 0.20649(6) 0.0217(5) Uani 1 1 d . . .
N999 N 0.44692(15) 0.1173(2) 0.21200(6) 0.0222(5) Uani 1 1 d . . .
N3 N 0.88847(14) 0.4796(2) 0.08812(6) 0.0204(5) Uani 1 1 d . . .
N8 N 0.93822(16) 0.1629(2) 0.11388(6) 0.0271(5) Uani 1 1 d . . .
C1 C 0.95450(16) 0.2931(3) -0.01047(6) 0.0169(5) Uani 1 1 d . . .
C2 C 0.87396(16) 0.3954(3) -0.00613(7) 0.0189(5) Uani 1 1 d . . .
H2A H 0.8993 0.4911 0.0026 0.023 Uiso 1 1 calc R U .
H2B H 0.8369 0.4091 -0.0313 0.023 Uiso 1 1 calc R U .
C3 C 0.75491(16) 0.2172(3) 0.00859(6) 0.0165(5) Uani 1 1 d . . .
C4 C 0.70792(16) 0.1401(3) 0.03488(6) 0.0159(5) Uani 1 1 d . . .
C5 C 0.65302(16) 0.0784(3) 0.08893(7) 0.0184(5) Uani 1 1 d . . .
C6 C 0.63399(17) 0.0831(3) 0.12677(7) 0.0204(5) Uani 1 1 d . . .
C7 C 0.67381(17) 0.1994(3) 0.15358(7) 0.0221(6) Uani 1 1 d . . .
H7A H 0.6907 0.1564 0.1792 0.027 Uiso 1 1 calc R U .
H7B H 0.7323 0.2379 0.1444 0.027 Uiso 1 1 calc R U .
C8 C 0.46650(17) 0.3358(3) 0.10748(7) 0.0209(5) Uani 1 1 d . . .
H8A H 0.4426 0.3876 0.0838 0.025 Uiso 1 1 calc R U .
H8B H 0.4638 0.2304 0.1021 0.025 Uiso 1 1 calc R U .
C9 C 0.56863(17) 0.3799(3) 0.11877(6) 0.0196(5) Uani 1 1 d . . .
H9A H 0.6082 0.3442 0.0992 0.024 Uiso 1 1 calc R U .
H9B H 0.5730 0.4871 0.1193 0.024 Uiso 1 1 calc R U .
C10 C 0.39906(18) 0.5292(3) 0.14438(7) 0.0210(5) Uani 1 1 d . . .
H10A H 0.3354 0.5637 0.1345 0.025 Uiso 1 1 calc R U .
H10B H 0.4454 0.5787 0.1297 0.025 Uiso 1 1 calc R U .
C11 C 0.41835(18) 0.5706(3) 0.18661(7) 0.0240(6) Uani 1 1 d . . .
H11A H 0.4273 0.6770 0.1886 0.029 Uiso 1 1 calc R U .
H11B H 0.3624 0.5454 0.1998 0.029 Uiso 1 1 calc R U .
C12 C 0.58976(18) 0.5547(3) 0.19147(7) 0.0243(6) Uani 1 1 d . . .
H12A H 0.6238 0.6179 0.2111 0.029 Uiso 1 1 calc R U .
H12B H 0.5715 0.6149 0.1686 0.029 Uiso 1 1 calc R U .
C13 C 0.65572(17) 0.4352(3) 0.18093(7) 0.0239(6) Uani 1 1 d . . .
H13A H 0.7058 0.4781 0.1669 0.029 Uiso 1 1 calc R U .
H13B H 0.6864 0.3905 0.2046 0.029 Uiso 1 1 calc R U .
C14 C 0.5082(2) 0.5164(3) 0.24905(7) 0.0292(6) Uani 1 1 d . . .
H14 H 0.5172 0.6219 0.2550 0.035 Uiso 1 1 calc R U .
C15 C 0.5932(2) 0.4337(3) 0.26814(7) 0.0345(7) Uani 1 1 d . . .
H15A H 0.5899 0.3322 0.2598 0.052 Uiso 1 1 calc R U .
H15B H 0.5928 0.4382 0.2960 0.052 Uiso 1 1 calc R U .
H15C H 0.6514 0.4778 0.2609 0.052 Uiso 1 1 calc R U .
C16 C 0.4191(2) 0.4653(4) 0.26546(8) 0.0381(7) Uani 1 1 d . . .
H16A H 0.3670 0.5315 0.2573 0.057 Uiso 1 1 calc R U .
H16B H 0.4297 0.4644 0.2934 0.057 Uiso 1 1 calc R U .
H16C H 0.4030 0.3673 0.2562 0.057 Uiso 1 1 calc R U .
C17 C 0.31007(18) 0.2990(3) 0.12953(7) 0.0250(6) Uani 1 1 d . . .
H17 H 0.3212 0.1921 0.1281 0.030 Uiso 1 1 calc R U .
C18 C 0.24890(19) 0.3240(3) 0.16195(8) 0.0328(7) Uani 1 1 d . . .
H18A H 0.2844 0.2976 0.1863 0.049 Uiso 1 1 calc R U .
H18B H 0.1920 0.2639 0.1579 0.049 Uiso 1 1 calc R U .
H18C H 0.2309 0.4265 0.1626 0.049 Uiso 1 1 calc R U .
C19 C 0.2575(2) 0.3448(3) 0.09114(8) 0.0330(7) Uani 1 1 d . . .
H19A H 0.1958 0.2967 0.0878 0.050 Uiso 1 1 calc R U .
H19B H 0.2944 0.3166 0.0703 0.050 Uiso 1 1 calc R U .
H19C H 0.2485 0.4502 0.0908 0.050 Uiso 1 1 calc R U .
C20 C 0.41625(18) 0.0192(3) 0.22607(7) 0.0217(6) Uani 1 1 d . . .
C21 C 0.3778(2) -0.1055(3) 0.24467(8) 0.0329(7) Uani 1 1 d . . .
H21A H 0.4292 -0.1719 0.2536 0.049 Uiso 1 1 calc R U .
H21B H 0.3325 -0.1559 0.2264 0.049 Uiso 1 1 calc R U .
H21C H 0.3460 -0.0725 0.2665 0.049 Uiso 1 1 calc R U .
C22 C 0.57020(18) -0.0212(3) 0.13685(8) 0.0251(6) Uani 1 1 d . . .
H22 H 0.5557 -0.0261 0.1626 0.030 Uiso 1 1 calc R U .
C23 C 0.52712(18) -0.1183(3) 0.11022(8) 0.0263(6) Uani 1 1 d . . .
H23 H 0.4831 -0.1865 0.1182 0.032 Uiso 1 1 calc R U .
C24 C 0.54661(17) -0.1183(3) 0.07234(8) 0.0232(6) Uani 1 1 d . . .
H24 H 0.5161 -0.1843 0.0543 0.028 Uiso 1 1 calc R U .
C25 C 0.61240(16) -0.0185(3) 0.06156(7) 0.0184(5) Uani 1 1 d . . .
C26 C 0.64958(16) 0.0218(3) 0.02592(7) 0.0182(5) Uani 1 1 d . . .
C27 C 0.63850(17) -0.0299(3) -0.01168(7) 0.0216(5) Uani 1 1 d . . .
H27 H 0.5996 -0.1113 -0.0187 0.026 Uiso 1 1 calc R U .
C28 C 0.68638(17) 0.0423(3) -0.03825(7) 0.0242(6) Uani 1 1 d . . .
H28 H 0.6808 0.0082 -0.0639 0.029 Uiso 1 1 calc R U .
C29 C 0.74286(16) 0.1640(3) -0.02873(7) 0.0202(5) Uani 1 1 d . . .
H29 H 0.7735 0.2112 -0.0480 0.024 Uiso 1 1 calc R U .
C30 C 0.75700(16) 0.4573(3) 0.03713(7) 0.0199(5) Uani 1 1 d . . .
H30A H 0.6958 0.4173 0.0432 0.024 Uiso 1 1 calc R U .
H30B H 0.7435 0.5321 0.0171 0.024 Uiso 1 1 calc R U .
C31 C 0.80492(17) 0.5294(3) 0.07257(7) 0.0196(5) Uani 1 1 d . . .
C32 C 0.9280(2) 0.5450(3) 0.12029(7) 0.0268(6) Uani 1 1 d . . .
H32 H 0.9880 0.5120 0.1312 0.032 Uiso 1 1 calc R U .
C33 C 0.8854(2) 0.6575(3) 0.13794(8) 0.0306(6) Uani 1 1 d . . .
H33 H 0.9152 0.7001 0.1606 0.037 Uiso 1 1 calc R U .
C34 C 0.7987(2) 0.7069(3) 0.12197(8) 0.0321(7) Uani 1 1 d . . .
H34 H 0.7671 0.7828 0.1338 0.039 Uiso 1 1 calc R U .
C35 C 0.75873(19) 0.6441(3) 0.08865(8) 0.0258(6) Uani 1 1 d . . .
H35 H 0.7002 0.6787 0.0767 0.031 Uiso 1 1 calc R U .
C36 C 0.98182(17) 0.2548(3) -0.04558(7) 0.0207(5) Uani 1 1 d . . .
H36 H 0.9482 0.2902 -0.0684 0.025 Uiso 1 1 calc R U .
C37 C 1.05876(17) 0.1643(3) -0.04712(7) 0.0241(6) Uani 1 1 d . . .
H37 H 1.0788 0.1365 -0.0710 0.029 Uiso 1 1 calc R U .
C38 C 1.10603(17) 0.1149(3) -0.01330(7) 0.0237(6) Uani 1 1 d . . .
H38 H 1.1598 0.0541 -0.0136 0.028 Uiso 1 1 calc R U .
C39 C 1.07377(16) 0.1555(3) 0.02083(7) 0.0204(5) Uani 1 1 d . . .
H39 H 1.1058 0.1197 0.0440 0.024 Uiso 1 1 calc R U .
C40 C 0.94198(19) 0.1131(3) 0.14347(8) 0.0272(6) Uani 1 1 d . . .
C41 C 0.9460(3) 0.0514(4) 0.18179(8) 0.0462(9) Uani 1 1 d . . .
H41A H 0.9744 0.1219 0.2004 0.069 Uiso 1 1 calc R U .
H41B H 0.9842 -0.0372 0.1830 0.069 Uiso 1 1 calc R U .
H41C H 0.8820 0.0279 0.1877 0.069 Uiso 1 1 calc R U .
P1 P 0.5000 0.5000 0.0000 0.0201(2) Uani 1 2 d S . P
F1 F 0.55601(11) 0.56577(18) 0.03769(4) 0.0363(4) Uani 1 1 d . . .
F2 F 0.40689(11) 0.4959(2) 0.02141(4) 0.0417(4) Uani 1 1 d . . .
F3 F 0.52789(12) 0.34172(18) 0.01539(5) 0.0406(4) Uani 1 1 d . . .
P2 P 0.18913(5) 0.84690(8) 0.14481(2) 0.02483(16) Uani 1 1 d . . .
F4 F 0.19043(12) 0.71131(19) 0.11647(5) 0.0425(4) Uani 1 1 d . . .
F5 F 0.18775(13) 0.98152(17) 0.17358(4) 0.0411(4) Uani 1 1 d . . .
F6 F 0.21187(13) 0.73975(18) 0.18050(4) 0.0387(4) Uani 1 1 d . . .
F7 F 0.16740(14) 0.9541(2) 0.10949(4) 0.0473(5) Uani 1 1 d . . .
F8 F 0.29917(12) 0.8689(2) 0.14300(5) 0.0477(5) Uani 1 1 d . . .
F9 F 0.07917(12) 0.8241(2) 0.14670(6) 0.0568(6) Uani 1 1 d . . .
P3 P 0.7500 0.89561(12) 0.2500 0.0337(3) Uani 1 2 d S T P
F10 F 0.63706(13) 0.8946(2) 0.24515(5) 0.0540(5) Uani 1 1 d . . .
F11 F 0.7500 0.7237(3) 0.2500 0.0554(8) Uani 1 2 d S T P
F12 F 0.74970(14) 0.8956(2) 0.20470(5) 0.0556(5) Uani 1 1 d . . .
F13 F 0.7500 1.0681(3) 0.2500 0.0696(10) Uani 1 2 d S T P
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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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
N999 Cu2 N4 132.48(9) . .
N999 Cu2 N5 129.13(8) . .
N4 Cu2 N5 85.67(8) . .
N999 Cu2 N6 122.15(8) . .
N4 Cu2 N6 86.33(7) . .
N5 Cu2 N6 86.03(8) . .
N8 Cu1 N2 125.29(9) . .
N8 Cu1 N3 103.08(9) . .
N2 Cu1 N3 129.01(8) . .
N8 Cu1 N1 131.44(8) . .
N2 Cu1 N1 80.33(7) . .
N3 Cu1 N1 78.83(7) . .
C4 O1 C5 105.09(18) . .
C39 N2 C1 117.7(2) . .
C39 N2 Cu1 126.50(16) . .
C1 N2 Cu1 115.08(16) . .
C3 N1 C2 115.16(18) . .
C3 N1 C30 113.04(18) . .
C2 N1 C30 111.36(19) . .
C3 N1 Cu1 114.47(14) . .
C2 N1 Cu1 95.24(13) . .
C30 N1 Cu1 105.98(14) . .
C13 N4 C7 107.96(18) . .
C13 N4 C9 111.09(19) . .
C7 N4 C9 112.07(18) . .
C13 N4 Cu2 101.97(14) . .
C7 N4 Cu2 117.58(15) . .
C9 N4 Cu2 105.73(14) . .
C8 N6 C10 111.08(19) . .
C8 N6 C17 110.74(18) . .
C10 N6 C17 113.26(19) . .
C8 N6 Cu2 100.67(14) . .
C10 N6 Cu2 107.09(14) . .
C17 N6 Cu2 113.27(15) . .
C11 N5 C12 109.59(19) . .
C11 N5 C14 112.0(2) . .
C12 N5 C14 110.58(19) . .
C11 N5 Cu2 102.40(14) . .
C12 N5 Cu2 106.48(15) . .
C14 N5 Cu2 115.29(16) . .
C20 N999 Cu2 174.8(2) . .
C31 N3 C32 117.7(2) . .
C31 N3 Cu1 117.91(16) . .
C32 N3 Cu1 122.99(18) . .
C40 N8 Cu1 168.2(2) . .
N2 C1 C36 122.4(2) . .
N2 C1 C2 115.0(2) . .
C36 C1 C2 122.6(2) . .
N1 C2 C1 111.28(19) . .
N1 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C4 C3 C29 115.1(2) . .
C4 C3 N1 119.1(2) . .
C29 C3 N1 125.8(2) . .
O1 C4 C26 112.2(2) . .
O1 C4 C3 123.1(2) . .
C26 C4 C3 124.7(2) . .
C6 C5 O1 123.2(2) . .
C6 C5 C25 125.1(2) . .
O1 C5 C25 111.6(2) . .
C5 C6 C22 114.8(2) . .
C5 C6 C7 121.8(2) . .
C22 C6 C7 123.2(2) . .
N4 C7 C6 112.51(19) . .
N4 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
N4 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
N6 C8 C9 112.11(19) . .
N6 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
N6 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N4 C9 C8 112.54(19) . .
N4 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
N4 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
N6 C10 C11 112.7(2) . .
N6 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
N6 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
N5 C11 C10 113.6(2) . .
N5 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
N5 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N5 C12 C13 112.9(2) . .
N5 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N5 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
N4 C13 C12 112.6(2) . .
N4 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
N4 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
N5 C14 C16 112.4(2) . .
N5 C14 C15 109.9(2) . .
C16 C14 C15 109.5(2) . .
N5 C14 H14 108.3 . .
C16 C14 H14 108.3 . .
C15 C14 H14 108.3 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C17 C18 111.1(2) . .
N6 C17 C19 113.8(2) . .
C18 C17 C19 110.6(2) . .
N6 C17 H17 107.0 . .
C18 C17 H17 107.0 . .
C19 C17 H17 107.0 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N999 C20 C21 179.1(3) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C6 121.8(2) . .
C23 C22 H22 119.1 . .
C6 C22 H22 119.1 . .
C24 C23 C22 121.9(2) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 117.8(2) . .
C23 C24 H24 121.1 . .
C25 C24 H24 121.1 . .
C24 C25 C5 118.6(2) . .
C24 C25 C26 135.7(2) . .
C5 C25 C26 105.6(2) . .
C4 C26 C27 119.3(2) . .
C4 C26 C25 105.5(2) . .
C27 C26 C25 135.3(2) . .
C28 C27 C26 117.3(2) . .
C28 C27 H27 121.3 . .
C26 C27 H27 121.3 . .
C27 C28 C29 122.3(2) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C3 C29 C28 121.2(2) . .
C3 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
N1 C30 C31 114.74(19) . .
N1 C30 H30A 108.6 . .
C31 C30 H30A 108.6 . .
N1 C30 H30B 108.6 . .
C31 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
N3 C31 C35 122.0(2) . .
N3 C31 C30 119.6(2) . .
C35 C31 C30 118.4(2) . .
N3 C32 C33 123.1(3) . .
N3 C32 H32 118.5 . .
C33 C32 H32 118.5 . .
C32 C33 C34 118.8(3) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 118.8(3) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C31 119.5(3) . .
C34 C35 H35 120.3 . .
C31 C35 H35 120.3 . .
C1 C36 C37 119.2(2) . .
C1 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C38 C37 C36 118.9(2) . .
C38 C37 H37 120.6 . .
C36 C37 H37 120.6 . .
C39 C38 C37 118.9(2) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
N2 C39 C38 122.9(2) . .
N2 C39 H39 118.5 . .
C38 C39 H39 118.5 . .
N8 C40 C41 179.0(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
F2 P1 F2 180.0 . 3_665
F2 P1 F3 90.50(9) . .
F2 P1 F3 89.50(9) 3_665 .
F2 P1 F3 89.50(9) . 3_665
F2 P1 F3 90.50(9) 3_665 3_665
F3 P1 F3 180.0 . 3_665
F2 P1 F1 90.79(8) . 3_665
F2 P1 F1 89.21(8) 3_665 3_665
F3 P1 F1 91.18(9) . 3_665
F3 P1 F1 88.82(9) 3_665 3_665
F2 P1 F1 89.21(8) . .
F2 P1 F1 90.80(8) 3_665 .
F3 P1 F1 88.82(9) . .
F3 P1 F1 91.18(9) 3_665 .
F1 P1 F1 180.0 3_665 .
F8 P2 F9 179.72(14) . .
F8 P2 F7 90.20(10) . .
F9 P2 F7 90.05(11) . .
F8 P2 F4 90.03(10) . .
F9 P2 F4 89.83(10) . .
F7 P2 F4 90.70(9) . .
F8 P2 F5 90.13(10) . .
F9 P2 F5 90.01(10) . .
F7 P2 F5 89.92(9) . .
F4 P2 F5 179.37(10) . .
F8 P2 F6 89.36(10) . .
F9 P2 F6 90.39(11) . .
F7 P2 F6 179.49(12) . .
F4 P2 F6 89.57(9) . .
F5 P2 F6 89.82(9) . .
F11 P3 F13 180.0 . .
F11 P3 F12 89.99(8) . .
F13 P3 F12 90.01(9) . .
F11 P3 F12 89.99(9) . 2_655
F13 P3 F12 90.01(8) . 2_655
F12 P3 F12 179.99(17) . 2_655
F11 P3 F10 89.67(8) . .
F13 P3 F10 90.33(8) . .
F12 P3 F10 89.63(10) . .
F12 P3 F10 90.37(10) 2_655 .
F11 P3 F10 89.67(8) . 2_655
F13 P3 F10 90.33(8) . 2_655
F12 P3 F10 90.37(10) . 2_655
F12 P3 F10 89.63(10) 2_655 2_655
F10 P3 F10 179.34(17) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N999 1.857(2) .
Cu2 N4 2.130(2) .
Cu2 N5 2.131(2) .
Cu2 N6 2.1332(19) .
Cu1 N8 1.933(2) .
Cu1 N2 1.989(2) .
Cu1 N3 2.045(2) .
Cu1 N1 2.3459(19) .
O1 C4 1.385(3) .
O1 C5 1.389(3) .
N2 C39 1.341(3) .
N2 C1 1.354(3) .
N1 C3 1.434(3) .
N1 C2 1.473(3) .
N1 C30 1.477(3) .
N4 C13 1.479(3) .
N4 C7 1.489(3) .
N4 C9 1.497(3) .
N6 C8 1.487(3) .
N6 C10 1.493(3) .
N6 C17 1.499(3) .
N5 C11 1.487(3) .
N5 C12 1.493(3) .
N5 C14 1.500(3) .
N999 C20 1.139(3) .
N3 C31 1.339(3) .
N3 C32 1.353(3) .
N8 C40 1.134(3) .
C1 C36 1.378(3) .
C1 C2 1.505(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.391(3) .
C3 C29 1.395(3) .
C4 C26 1.387(3) .
C5 C6 1.386(3) .
C5 C25 1.394(3) .
C6 C22 1.393(4) .
C6 C7 1.500(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.523(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.531(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.518(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.523(4) .
C14 C15 1.526(4) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.522(4) .
C17 C19 1.535(4) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.456(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.392(4) .
C22 H22 0.9500 .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C24 C25 1.393(3) .
C24 H24 0.9500 .
C25 C26 1.458(3) .
C26 C27 1.399(3) .
C27 C28 1.382(4) .
C27 H27 0.9500 .
C28 C29 1.400(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.512(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C35 1.395(4) .
C32 C33 1.380(4) .
C32 H32 0.9500 .
C33 C34 1.381(4) .
C33 H33 0.9500 .
C34 C35 1.377(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.383(4) .
C36 H36 0.9500 .
C37 C38 1.382(4) .
C37 H37 0.9500 .
C38 C39 1.380(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.458(4) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
P1 F2 1.5912(15) .
P1 F2 1.5912(15) 3_665
P1 F3 1.5917(16) .
P1 F3 1.5917(16) 3_665
P1 F1 1.5951(14) 3_665
P1 F1 1.5951(14) .
P2 F8 1.5885(18) .
P2 F9 1.5887(18) .
P2 F7 1.5920(18) .
P2 F4 1.5994(17) .
P2 F5 1.6021(17) .
P2 F6 1.6037(17) .
P3 F11 1.584(3) .
P3 F13 1.589(3) .
P3 F12 1.5924(17) .
P3 F12 1.5925(17) 2_655
P3 F10 1.6005(19) .
P3 F10 1.6005(19) 2_655
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
C39 N2 C1 C36 1.2(3)
Cu1 N2 C1 C36 -169.92(18)
C39 N2 C1 C2 -177.7(2)
Cu1 N2 C1 C2 11.1(3)
C3 N1 C2 C1 -71.6(2)
C30 N1 C2 C1 157.96(19)
Cu1 N1 C2 C1 48.53(19)
N2 C1 C2 N1 -46.6(3)
C36 C1 C2 N1 134.4(2)
C2 N1 C3 C4 167.9(2)
C30 N1 C3 C4 -62.5(3)
Cu1 N1 C3 C4 58.9(2)
C2 N1 C3 C29 -10.6(3)
C30 N1 C3 C29 118.9(2)
Cu1 N1 C3 C29 -119.6(2)
C5 O1 C4 C26 -1.6(2)
C5 O1 C4 C3 177.0(2)
C29 C3 C4 O1 179.1(2)
N1 C3 C4 O1 0.4(3)
C29 C3 C4 C26 -2.5(3)
N1 C3 C4 C26 178.8(2)
C4 O1 C5 C6 -176.3(2)
C4 O1 C5 C25 1.1(2)
O1 C5 C6 C22 178.3(2)
C25 C5 C6 C22 1.2(4)
O1 C5 C6 C7 2.8(4)
C25 C5 C6 C7 -174.3(2)
C13 N4 C7 C6 -174.6(2)
C9 N4 C7 C6 -51.9(3)
Cu2 N4 C7 C6 70.9(2)
C5 C6 C7 N4 96.6(3)
C22 C6 C7 N4 -78.5(3)
C10 N6 C8 C9 64.5(3)
C17 N6 C8 C9 -168.7(2)
Cu2 N6 C8 C9 -48.6(2)
C13 N4 C9 C8 -132.8(2)
C7 N4 C9 C8 106.4(2)
Cu2 N4 C9 C8 -22.9(2)
N6 C8 C9 N4 51.6(3)
C8 N6 C10 C11 -129.9(2)
C17 N6 C10 C11 104.8(2)
Cu2 N6 C10 C11 -20.8(2)
C12 N5 C11 C10 68.5(3)
C14 N5 C11 C10 -168.3(2)
Cu2 N5 C11 C10 -44.2(2)
N6 C10 C11 N5 46.5(3)
C11 N5 C12 C13 -131.3(2)
C14 N5 C12 C13 104.7(2)
Cu2 N5 C12 C13 -21.2(2)
C7 N4 C13 C12 -171.2(2)
C9 N4 C13 C12 65.5(3)
Cu2 N4 C13 C12 -46.7(2)
N5 C12 C13 N4 48.6(3)
C11 N5 C14 C16 55.1(3)
C12 N5 C14 C16 177.6(2)
Cu2 N5 C14 C16 -61.5(3)
C11 N5 C14 C15 177.3(2)
C12 N5 C14 C15 -60.1(3)
Cu2 N5 C14 C15 60.8(3)
C8 N6 C17 C18 176.0(2)
C10 N6 C17 C18 -58.5(3)
Cu2 N6 C17 C18 63.8(2)
C8 N6 C17 C19 -58.4(3)
C10 N6 C17 C19 67.1(3)
Cu2 N6 C17 C19 -170.64(17)
C5 C6 C22 C23 -2.1(3)
C7 C6 C22 C23 173.3(2)
C6 C22 C23 C24 1.2(4)
C22 C23 C24 C25 0.9(4)
C23 C24 C25 C5 -1.8(3)
C23 C24 C25 C26 -176.9(3)
C6 C5 C25 C24 0.7(4)
O1 C5 C25 C24 -176.6(2)
C6 C5 C25 C26 177.2(2)
O1 C5 C25 C26 -0.2(3)
O1 C4 C26 C27 -178.8(2)
C3 C4 C26 C27 2.6(4)
O1 C4 C26 C25 1.6(3)
C3 C4 C26 C25 -177.1(2)
C24 C25 C26 C4 174.7(3)
C5 C25 C26 C4 -0.8(2)
C24 C25 C26 C27 -4.9(5)
C5 C25 C26 C27 179.6(3)
C4 C26 C27 C28 -0.7(3)
C25 C26 C27 C28 178.8(3)
C26 C27 C28 C29 -1.1(4)
C4 C3 C29 C28 0.6(3)
N1 C3 C29 C28 179.2(2)
C27 C28 C29 C3 1.1(4)
C3 N1 C30 C31 139.5(2)
C2 N1 C30 C31 -89.1(2)
Cu1 N1 C30 C31 13.3(2)
C32 N3 C31 C35 -0.4(3)
Cu1 N3 C31 C35 166.72(18)
C32 N3 C31 C30 -178.6(2)
Cu1 N3 C31 C30 -11.4(3)
N1 C30 C31 N3 -3.2(3)
N1 C30 C31 C35 178.6(2)
C31 N3 C32 C33 1.4(4)
Cu1 N3 C32 C33 -165.0(2)
N3 C32 C33 C34 -0.6(4)
C32 C33 C34 C35 -1.3(4)
C33 C34 C35 C31 2.2(4)
N3 C31 C35 C34 -1.4(4)
C30 C31 C35 C34 176.8(2)
N2 C1 C36 C37 -1.2(4)
C2 C1 C36 C37 177.7(2)
C1 C36 C37 C38 0.0(4)
C36 C37 C38 C39 1.2(4)
C1 N2 C39 C38 0.0(3)
Cu1 N2 C39 C38 170.02(19)
C37 C38 C39 N2 -1.2(4)
