#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201936.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_7201936
loop_
_publ_author_name
'Wang, Xiu-Jian'
'Gui, Liu-Cheng'
'Ni, Qing-Ling'
'Liao, Yan-Fang'
'Jiang, Xuan-Feng'
'Tang, Ling-Hua'
'Zhang, Zhong'
'Wu, Qiang'
_publ_section_title
;
 π-Stacking induced complexes with Z-shape motifs featuring a
 complementary approach between electron-rich arene diamines and
 electron-deficient aromatic N-heterocycles
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1003
_journal_paper_doi               10.1039/b800082d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C46 H38 Cu N4 P2, C4 H10 O, B F4'
_chemical_formula_sum            'C50 H48 B Cu F4 N4 O P2'
_chemical_formula_weight         933.21
_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                 94.4580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2741(2)
_cell_length_b                   16.3621(2)
_cell_length_c                   19.4747(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.35
_cell_volume                     4534.64(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
;
_computing_molecular_graphics    'SHELXTL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Gemini S Untra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14903
_diffrn_reflns_theta_full        23.79
_diffrn_reflns_theta_max         23.79
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2573
_reflns_number_gt                3999
_reflns_number_total             6611
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b800082d.txt
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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      'P 21/c'
_cod_database_code               7201936
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
Cu1 Cu 0.68802(7) 0.58195(5) 0.30972(4) 0.0426(3) Uani 1 1 d . . .
P1 P 0.81986(12) 0.61443(9) 0.25690(7) 0.0284(4) Uani 1 1 d . . .
P2 P 0.55615(12) 0.64696(9) 0.27192(7) 0.0273(4) Uani 1 1 d . . .
O1 O 1.1128(4) 0.6028(3) 0.1659(3) 0.0546(14) Uani 1 1 d . . .
N1 N 0.9457(4) 0.5644(3) 0.3554(2) 0.0399(14) Uani 1 1 d . . .
N2 N 0.4497(4) 0.6187(3) 0.3819(2) 0.0335(13) Uani 1 1 d . . .
N3 N 0.7092(4) 0.4567(3) 0.3240(2) 0.0359(13) Uani 1 1 d . . .
N4 N 0.7097(4) 0.5769(3) 0.4151(2) 0.0302(12) Uani 1 1 d . . .
C1 C 0.9676(5) 0.6291(4) 0.5649(3) 0.0364(15) Uani 1 1 d . . .
H1A H 0.9517 0.6816 0.5782 0.044 Uiso 1 1 calc R . .
C2 C 0.9634(5) 0.6095(4) 0.4963(3) 0.0352(16) Uani 1 1 d . . .
H2A H 0.9462 0.6493 0.4636 0.042 Uiso 1 1 calc R . .
C3 C 0.9848(5) 0.5305(4) 0.4746(3) 0.0321(14) Uani 1 1 d . . .
C4 C 0.9796(5) 0.5057(3) 0.4035(3) 0.0300(14) Uani 1 1 d . . .
C5 C 1.0045(5) 0.4292(4) 0.3846(3) 0.0360(16) Uani 1 1 d . . .
H5A H 1.0030 0.4154 0.3382 0.043 Uiso 1 1 calc R . .
C6 C 0.9197(5) 0.5451(4) 0.2838(3) 0.0320(15) Uani 1 1 d . . .
H6A H 0.9007 0.4884 0.2789 0.038 Uiso 1 1 calc R . .
H6B H 0.9722 0.5546 0.2559 0.038 Uiso 1 1 calc R . .
C7 C 0.8761(4) 0.7122(4) 0.2776(3) 0.0301(14) Uani 1 1 d . . .
C8 C 0.8416(5) 0.7603(4) 0.3274(3) 0.0357(15) Uani 1 1 d . . .
H8A H 0.7853 0.7462 0.3455 0.043 Uiso 1 1 calc R . .
C9 C 0.8896(6) 0.8297(5) 0.3511(4) 0.060(2) Uani 1 1 d . . .
H9A H 0.8643 0.8626 0.3839 0.072 Uiso 1 1 calc R . .
C10 C 0.9752(6) 0.8504(5) 0.3262(4) 0.052(2) Uani 1 1 d . . .
H10A H 1.0085 0.8956 0.3438 0.062 Uiso 1 1 calc R . .
C11 C 1.0102(6) 0.8037(4) 0.2757(4) 0.0503(19) Uani 1 1 d . . .
H11A H 1.0665 0.8182 0.2579 0.060 Uiso 1 1 calc R . .
C12 C 0.9612(5) 0.7343(4) 0.2508(3) 0.0417(17) Uani 1 1 d . . .
H12A H 0.9849 0.7028 0.2164 0.050 Uiso 1 1 calc R . .
C13 C 0.8122(4) 0.6048(4) 0.1638(3) 0.0309(14) Uani 1 1 d . . .
C14 C 0.8072(5) 0.5259(4) 0.1348(3) 0.0345(15) Uani 1 1 d . . .
H14A H 0.8148 0.4803 0.1632 0.041 Uiso 1 1 calc R . .
C15 C 0.7909(6) 0.5156(4) 0.0642(3) 0.0452(18) Uani 1 1 d . . .
H15A H 0.7897 0.4633 0.0453 0.054 Uiso 1 1 calc R . .
C16 C 0.7765(5) 0.5825(4) 0.0221(3) 0.0441(18) Uani 1 1 d . . .
H16A H 0.7623 0.5757 -0.0250 0.053 Uiso 1 1 calc R . .
C17 C 0.7833(5) 0.6596(4) 0.0502(3) 0.0456(18) Uani 1 1 d . . .
H17A H 0.7748 0.7047 0.0213 0.055 Uiso 1 1 calc R . .
C18 C 0.8021(5) 0.6719(4) 0.1192(3) 0.0403(17) Uani 1 1 d . . .
H18A H 0.8081 0.7248 0.1366 0.048 Uiso 1 1 calc R . .
C19 C 0.5304(5) 0.3933(4) 0.4728(3) 0.0314(14) Uani 1 1 d . . .
H19A H 0.5484 0.3434 0.4925 0.038 Uiso 1 1 calc R . .
C20 C 0.5193(5) 0.4018(4) 0.4036(3) 0.0321(15) Uani 1 1 d . . .
H20A H 0.5288 0.3566 0.3761 0.038 Uiso 1 1 calc R . .
C21 C 0.4944(5) 0.4756(4) 0.3719(3) 0.0336(15) Uani 1 1 d . . .
H21A H 0.4897 0.4791 0.3241 0.040 Uiso 1 1 calc R . .
C22 C 0.4768(4) 0.5433(4) 0.4102(3) 0.0292(14) Uani 1 1 d . . .
C23 C 0.4863(4) 0.5373(4) 0.4850(3) 0.0277(14) Uani 1 1 d . . .
C24 C 0.4406(5) 0.6293(4) 0.3079(3) 0.0318(14) Uani 1 1 d . . .
H24A H 0.3997 0.6754 0.2965 0.038 Uiso 1 1 calc R . .
H24B H 0.4116 0.5810 0.2867 0.038 Uiso 1 1 calc R . .
C25 C 0.5207(5) 0.6406(4) 0.1803(3) 0.0310(14) Uani 1 1 d . . .
C26 C 0.4427(5) 0.6867(4) 0.1513(3) 0.0336(15) Uani 1 1 d . . .
H26A H 0.4118 0.7226 0.1788 0.040 Uiso 1 1 calc R . .
C27 C 0.4132(5) 0.6782(4) 0.0832(3) 0.0424(17) Uani 1 1 d . . .
H27A H 0.3634 0.7096 0.0642 0.051 Uiso 1 1 calc R . .
C28 C 0.4569(6) 0.6235(4) 0.0430(3) 0.0480(19) Uani 1 1 d . . .
H28A H 0.4355 0.6171 -0.0030 0.058 Uiso 1 1 calc R . .
C29 C 0.5327(6) 0.5776(4) 0.0703(3) 0.0461(18) Uani 1 1 d . . .
H29A H 0.5625 0.5416 0.0421 0.055 Uiso 1 1 calc R . .
C30 C 0.5642(5) 0.5849(4) 0.1387(3) 0.0404(17) Uani 1 1 d . . .
H30A H 0.6140 0.5530 0.1571 0.048 Uiso 1 1 calc R . .
C31 C 0.5738(5) 0.7568(3) 0.2870(3) 0.0310(15) Uani 1 1 d . . .
C32 C 0.5451(6) 0.7953(4) 0.3437(4) 0.055(2) Uani 1 1 d . . .
H32A H 0.5098 0.7668 0.3740 0.066 Uiso 1 1 calc R . .
C33 C 0.5681(7) 0.8776(5) 0.3571(4) 0.068(3) Uani 1 1 d . . .
H33A H 0.5485 0.9023 0.3965 0.081 Uiso 1 1 calc R . .
C34 C 0.6170(6) 0.9208(4) 0.3149(4) 0.053(2) Uani 1 1 d . . .
H34A H 0.6300 0.9757 0.3237 0.063 Uiso 1 1 calc R . .
C35 C 0.6486(5) 0.8829(4) 0.2575(4) 0.0447(18) Uani 1 1 d . . .
H35A H 0.6841 0.9122 0.2278 0.054 Uiso 1 1 calc R . .
C36 C 0.6273(5) 0.8012(4) 0.2441(3) 0.0409(17) Uani 1 1 d . . .
H36A H 0.6494 0.7761 0.2056 0.049 Uiso 1 1 calc R . .
C37 C 0.6958(5) 0.6355(4) 0.4606(3) 0.0414(17) Uani 1 1 d . . .
H37A H 0.6771 0.6866 0.4438 0.050 Uiso 1 1 calc R . .
C38 C 0.7074(5) 0.6251(5) 0.5310(3) 0.0426(18) Uani 1 1 d . . .
H38A H 0.6953 0.6675 0.5608 0.051 Uiso 1 1 calc R . .
C39 C 0.7372(6) 0.5505(5) 0.5558(3) 0.052(2) Uani 1 1 d . . .
H39A H 0.7487 0.5423 0.6030 0.062 Uiso 1 1 calc R . .
C40 C 0.7501(5) 0.4881(4) 0.5109(3) 0.0409(17) Uani 1 1 d . . .
H40A H 0.7686 0.4368 0.5274 0.049 Uiso 1 1 calc R . .
C41 C 0.7353(5) 0.5019(4) 0.4400(3) 0.0396(17) Uani 1 1 d . . .
C42 C 0.7430(5) 0.4365(4) 0.3879(3) 0.0332(15) Uani 1 1 d . . .
C43 C 0.7793(5) 0.3600(4) 0.4038(4) 0.0459(18) Uani 1 1 d . . .
H43A H 0.8031 0.3481 0.4484 0.055 Uiso 1 1 calc R . .
C44 C 0.7800(6) 0.3019(4) 0.3533(4) 0.053(2) Uani 1 1 d . . .
H44A H 0.8042 0.2501 0.3633 0.064 Uiso 1 1 calc R . .
C45 C 0.7442(6) 0.3215(4) 0.2873(4) 0.054(2) Uani 1 1 d . . .
H45A H 0.7430 0.2829 0.2522 0.065 Uiso 1 1 calc R . .
C46 C 0.7104(5) 0.3992(4) 0.2746(3) 0.0378(16) Uani 1 1 d . . .
H46A H 0.6874 0.4127 0.2301 0.045 Uiso 1 1 calc R . .
C47 C 1.0394(7) 0.6176(6) 0.0549(4) 0.078(3) Uani 1 1 d . . .
H47A H 1.0443 0.6023 0.0078 0.117 Uiso 1 1 calc R . .
H47B H 1.0423 0.6761 0.0590 0.117 Uiso 1 1 calc R . .
H47C H 0.9807 0.5984 0.0698 0.117 Uiso 1 1 calc R . .
C48 C 1.1182(6) 0.5805(5) 0.0986(4) 0.059(2) Uani 1 1 d . . .
H48A H 1.1154 0.5215 0.0946 0.070 Uiso 1 1 calc R . .
H48B H 1.1776 0.5987 0.0829 0.070 Uiso 1 1 calc R . .
C49 C 1.1905(6) 0.5731(5) 0.2094(4) 0.065(2) Uani 1 1 d . . .
H49A H 1.2480 0.5972 0.1953 0.078 Uiso 1 1 calc R . .
H49B H 1.1950 0.5143 0.2040 0.078 Uiso 1 1 calc R . .
C50 C 1.1810(7) 0.5924(6) 0.2829(5) 0.075(3) Uani 1 1 d . . .
H50A H 1.2345 0.5717 0.3104 0.112 Uiso 1 1 calc R . .
H50B H 1.1248 0.5676 0.2974 0.112 Uiso 1 1 calc R . .
H50C H 1.1774 0.6506 0.2886 0.112 Uiso 1 1 calc R . .
F4 F 0.2260(4) 0.8079(3) 0.4805(2) 0.0805(16) Uani 1 1 d . . .
F3 F 0.2073(5) 0.8183(3) 0.3679(3) 0.099(2) Uani 1 1 d . . .
B1 B 0.2416(8) 0.7726(6) 0.4195(4) 0.064(3) Uani 1 1 d . . .
F2 F 0.3181(11) 0.7372(8) 0.4233(6) 0.226(9) Uani 1 1 d . . .
F1' F 0.1845(10) 0.7004(5) 0.4174(5) 0.090(4) Uani 0.50 1 d P . .
F1 F 0.3331(15) 0.806(3) 0.4070(13) 0.34(3) Uani 0.50 1 d 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'
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'
B B 0.0013 0.0007 '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'
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
N4 Cu1 N3 79.56(19) . . yes
N4 Cu1 P2 113.94(16) . . yes
N3 Cu1 P2 128.33(17) . . yes
N4 Cu1 P1 113.27(15) . . yes
N3 Cu1 P1 99.98(16) . . yes
P2 Cu1 P1 116.38(6) . . yes
C13 P1 C7 106.8(3) . . yes
C13 P1 C6 102.3(3) . . yes
C7 P1 C6 99.1(3) . . yes
C13 P1 Cu1 116.3(2) . . ?
C7 P1 Cu1 118.1(2) . . ?
C6 P1 Cu1 111.8(2) . . ?
C25 P2 C31 103.8(3) . . ?
C25 P2 C24 100.0(3) . . ?
C31 P2 C24 101.9(3) . . ?
C25 P2 Cu1 117.3(2) . . ?
C31 P2 Cu1 108.2(2) . . ?
C24 P2 Cu1 123.3(2) . . ?
C48 O1 C49 112.2(6) . . ?
C4 N1 C6 122.9(5) . . ?
C22 N2 C24 120.0(5) . . ?
C42 N3 C46 117.9(5) . . ?
C42 N3 Cu1 113.7(4) . . ?
C46 N3 Cu1 126.9(4) . . ?
C37 N4 C41 117.6(5) . . ?
C37 N4 Cu1 128.2(4) . . ?
C41 N4 Cu1 114.1(4) . . ?
C2 C1 C5 120.7(6) . 3_766 ?
C2 C1 H1A 119.6 . . ?
C5 C1 H1A 119.7 3_766 . ?
C1 C2 C3 121.1(6) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 123.7(6) . . ?
C2 C3 C3 119.4(7) . 3_766 ?
C4 C3 C3 116.9(7) . 3_766 ?
C5 C4 N1 122.2(5) . . ?
C5 C4 C3 121.7(5) . . ?
N1 C4 C3 116.1(5) . . ?
C4 C5 C1 120.1(6) . 3_766 ?
C4 C5 H5A 119.9 . . ?
C1 C5 H5A 119.9 3_766 . ?
N1 C6 P1 105.7(4) . . ?
N1 C6 H6A 110.6 . . ?
P1 C6 H6A 110.6 . . ?
N1 C6 H6B 110.6 . . ?
P1 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C8 C7 C12 119.0(6) . . ?
C8 C7 P1 119.0(5) . . ?
C12 C7 P1 121.5(5) . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 119.6(7) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 120.0(7) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.2(6) . . ?
C11 C12 H12A 119.9 . . ?
C7 C12 H12A 119.9 . . ?
C18 C13 C14 118.1(6) . . ?
C18 C13 P1 123.1(5) . . ?
C14 C13 P1 118.5(4) . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C13 119.8(6) . . ?
C17 C18 H18A 120.1 . . ?
C13 C18 H18A 120.1 . . ?
C20 C19 C23 118.6(5) . 3_666 ?
C20 C19 H19A 120.7 . . ?
C23 C19 H19A 120.7 3_666 . ?
C19 C20 C21 122.5(5) . . ?
C19 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 N2 123.9(5) . . ?
C21 C22 C23 118.9(5) . . ?
N2 C22 C23 117.2(5) . . ?
C23 C23 C19 120.4(6) 3_666 3_666 ?
C23 C23 C22 118.6(6) 3_666 . ?
C19 C23 C22 121.0(5) 3_666 . ?
N2 C24 P2 112.3(4) . . ?
N2 C24 H24A 109.1 . . ?
P2 C24 H24A 109.1 . . ?
N2 C24 H24B 109.1 . . ?
P2 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C30 C25 C26 119.1(5) . . ?
C30 C25 P2 120.2(5) . . ?
C26 C25 P2 120.4(4) . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.1(6) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C29 120.7(6) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C25 119.4(6) . . ?
C29 C30 H30A 120.3 . . ?
C25 C30 H30A 120.3 . . ?
C32 C31 C36 117.6(6) . . ?
C32 C31 P2 122.5(5) . . ?
C36 C31 P2 119.5(5) . . ?
C31 C32 C33 120.8(7) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C34 C33 C32 121.6(7) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 C35 118.9(7) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
C34 C35 C36 120.1(7) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C31 C36 C35 120.9(6) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
N4 C37 C38 124.1(6) . . ?
N4 C37 H37A 118.0 . . ?
C38 C37 H37A 118.0 . . ?
C39 C38 C37 118.1(6) . . ?
C39 C38 H38A 121.0 . . ?
C37 C38 H38A 121.0 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C41 119.6(7) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
N4 C41 C40 120.9(6) . . ?
N4 C41 C42 116.1(5) . . ?
C40 C41 C42 123.0(6) . . ?
N3 C42 C43 122.2(6) . . ?
N3 C42 C41 114.7(5) . . ?
C43 C42 C41 123.2(6) . . ?
C44 C43 C42 119.6(7) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 118.9(7) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
C46 C45 C44 118.7(7) . . ?
C46 C45 H45A 120.7 . . ?
C44 C45 H45A 120.7 . . ?
N3 C46 C45 122.8(6) . . ?
N3 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O1 C48 C47 110.1(7) . . ?
O1 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
O1 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
O1 C49 C50 112.0(8) . . ?
O1 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
O1 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F2 B1 F3 126.0(12) . . ?
F2 B1 F4 110.7(9) . . ?
F3 B1 F4 110.5(8) . . ?
F2 B1 F1' 96.5(11) . . ?
F3 B1 F1' 105.6(8) . . ?
F4 B1 F1' 104.1(10) . . ?
F2 B1 F1 52(2) . . ?
F3 B1 F1 87.0(18) . . ?
F4 B1 F1 101.6(13) . . ?
F1' B1 F1 145(2) . . ?
F1 F2 B1 73.6(14) . . ?
F2 F1 B1 54.7(14) . . ?
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 N4 2.054(5) . yes
Cu1 N3 2.088(5) . yes
Cu1 P2 2.2365(18) . yes
Cu1 P1 2.2767(19) . yes
P1 C13 1.816(6) . yes
P1 C7 1.821(6) . yes
P1 C6 1.864(6) . yes
P2 C25 1.820(6) . yes
P2 C31 1.836(6) . yes
P2 C24 1.864(6) . yes
O1 C48 1.369(9) . ?
O1 C49 1.427(10) . ?
N1 C4 1.402(8) . ?
N1 C6 1.449(7) . ?
N2 C22 1.393(8) . ?
N2 C24 1.447(7) . ?
N3 C42 1.341(8) . ?
N3 C46 1.345(8) . ?
N4 C37 1.329(8) . ?
N4 C41 1.359(8) . ?
C1 C2 1.372(9) . ?
C1 C5 1.405(9) 3_766 ?
C1 H1A 0.9300 . ?
C2 C3 1.400(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.439(9) . ?
C3 C3 1.449(12) 3_766 ?
C4 C5 1.360(9) . ?
C5 C1 1.405(9) 3_766 ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.370(9) . ?
C7 C12 1.406(9) . ?
C8 C9 1.386(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.392(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.401(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.400(9) . ?
C13 C14 1.409(9) . ?
C14 C15 1.387(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.374(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.366(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.352(8) . ?
C19 C23 1.433(8) 3_666 ?
C19 H19A 0.9300 . ?
C20 C21 1.389(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.369(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.456(8) . ?
C23 C23 1.396(11) 3_666 ?
C23 C19 1.433(8) 3_666 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.395(9) . ?
C25 C26 1.425(9) . ?
C26 C27 1.367(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.371(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.389(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.378(9) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.362(9) . ?
C31 C36 1.383(9) . ?
C32 C33 1.405(11) . ?
C32 H32A 0.9300 . ?
C33 C34 1.323(11) . ?
C33 H33A 0.9300 . ?
C34 C35 1.384(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(9) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.380(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.368(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.365(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.399(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.485(9) . ?
C42 C43 1.380(9) . ?
C43 C44 1.368(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.385(11) . ?
C44 H44A 0.9300 . ?
C45 C46 1.376(10) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.486(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.483(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
F4 B1 1.355(10) . ?
F3 B1 1.316(10) . ?
B1 F2 1.233(15) . ?
B1 F1' 1.434(15) . ?
B1 F1 1.45(3) . ?
F2 F1 1.19(5) . ?
