#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:50:55 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707686.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_7707686
loop_
_publ_author_name
'Sun, Zhen-Zhou'
'Zhu, Ning'
'Pan, Xun'
'Wang, Guo'
'Li, Zhong-Feng'
'Xin, Xiu-Lan'
'Han, Hong-Liang'
'Feng, Yue-Bing'
'Jin, Qiong-Hua'
'Yang, Yu-Ping'
'Yang, Wei'
_publ_section_title
;
 A new application of terahertz time-domain absorption spectra in
 luminescent complexes: characterization of the C-Hπ weak interactions in
 Cu(I) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10214
_journal_page_last               10224
_journal_paper_doi               10.1039/d1dt01023a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H36 Cu N6 P2, B F4'
_chemical_formula_sum            'C45 H36 B Cu F4 N6 P2'
_chemical_formula_weight         873.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.6821(8)
_cell_angle_beta                 95.5889(8)
_cell_angle_gamma                106.8124(9)
_cell_formula_units_Z            2
_cell_length_a                   8.79421(9)
_cell_length_b                   11.97329(12)
_cell_length_c                   20.23452(19)
_cell_measurement_reflns_used    18161
_cell_measurement_temperature    132.98(10)
_cell_measurement_theta_max      73.6760
_cell_measurement_theta_min      4.2620
_cell_volume                     2020.28(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00  90.00  222
  2  ω    -89.00  18.00   0.50    0.50    --    0.00 -19.00 120.00  214
  3  ω    -89.00  18.00   0.50    0.50    --    0.00 -19.00 150.00  214
  4  ω    -89.00  -3.00   0.50    0.50    --    0.00 -57.00-120.00  172
  5  ω    -34.00  14.00   0.50    0.50    --    0.00 -37.00 -90.00   96
  6  ω      9.00  40.00   0.50    0.50    --   94.60 -61.00 120.00   62
  7  ω     33.00 100.00   0.50    0.50    --   94.60 -61.00-120.00  134
  8  ω      7.00 126.00   0.50    0.50    --   94.60 -82.00   0.00  238
  9  ω     75.00 183.00   0.50    0.50    --   94.60  45.00  90.00  216
 10  ω     36.00 124.00   0.50    0.50    --   94.60 -82.00-120.00  176
 11  ω     12.00 118.00   0.50    0.50    --   94.60 -61.00   0.00  212
 12  ω     16.00 116.00   0.50    0.50    --   94.60 -15.00 120.00  200
 13  ω     49.00 125.00   0.50    0.50    --   94.60 -82.00 150.00  152
 14  ω     72.00 125.00   0.50    0.50    --   94.60 -82.00  60.00  106
 15  ω      6.00 106.00   0.50    0.50    --   94.60 -30.00 120.00  200
 16  ω      5.00  40.00   0.50    0.50    --   94.60 -82.00  60.00   70
 17  ω     63.00  89.00   0.50    0.50    --   94.60 -61.00 120.00   52
 18  ω      8.00  45.00   0.50    0.50    --   94.60 -82.00 150.00   74
 19  ω     77.00 103.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 20  ω     65.00 120.00   0.50    0.50    --   94.60  77.00 -50.20  110
 21  ω     84.00 123.00   0.50    0.50    --   94.60 -82.00  90.00   78
 22  ω    108.00 183.00   0.50    0.50    --   94.60  34.00  63.43  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237664000
_diffrn_orient_matrix_UB_12      -0.0756422000
_diffrn_orient_matrix_UB_13      0.0566339000
_diffrn_orient_matrix_UB_21      -0.1808181000
_diffrn_orient_matrix_UB_22      -0.0645643000
_diffrn_orient_matrix_UB_23      -0.0096991000
_diffrn_orient_matrix_UB_31      0.0270231000
_diffrn_orient_matrix_UB_32      -0.0913659000
_diffrn_orient_matrix_UB_33      -0.0510508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.967
_diffrn_reflns_theta_min         3.875
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+1.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             7930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01023a2.cif
_cod_data_source_block           20171208-2
_cod_depositor_comments
'Adding full bibliography for 7707686--7707690.cif.'
_cod_database_code               7707686
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H30 N8 P8 Cu1 B1 F4 O1'
_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.
;
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C37(H37), C41(H41), C22(H22), C43(H43), C30(H30), C42(H42),
 C10(H10), C31(H31), C32(H32), C45(H45), C44(H44), C16(H16), C18(H18), C25(H25),
  C9(H9), C26(H26), C29(H29), C19(H19), C8(H8), C2(H2), C38(H38), C39(H39),
 C23(H23), C13(H13), C17(H17), C14(H14), C1(H1), C35(H35), C36(H36), C3(H3),
 C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59127(3) 0.24918(2) 0.72958(2) 0.01798(7) Uani 1 1 d . . . . .
P2 P 0.33144(5) 0.22797(3) 0.73795(2) 0.01749(9) Uani 1 1 d . . . . .
P1 P 0.70742(5) 0.31203(3) 0.83295(2) 0.01674(9) Uani 1 1 d . . . . .
F3 F 0.63403(16) 0.71567(10) 0.69327(6) 0.0417(3) Uani 1 1 d . . . . .
F2 F 0.42637(16) 0.60255(11) 0.73910(7) 0.0520(3) Uani 1 1 d . . . . .
F1 F 0.66723(19) 0.67616(16) 0.79964(7) 0.0657(4) Uani 1 1 d . . . . .
F4 F 0.5214(2) 0.79752(12) 0.77024(8) 0.0637(4) Uani 1 1 d . . . . .
N2 N 0.63765(16) 0.34943(12) 0.65091(7) 0.0203(3) Uani 1 1 d . . . . .
N6 N 0.43266(17) 0.34769(12) 0.98316(7) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.63251(16) 0.12665(11) 0.66260(7) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.41675(16) 0.32872(12) 0.86706(7) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.74252(19) 0.08556(14) 0.43423(7) 0.0303(3) Uani 1 1 d . . . . .
N4 N 0.7163(2) 0.31187(14) 0.41902(7) 0.0310(3) Uani 1 1 d . . . . .
C27 C 0.71119(18) 0.19758(14) 0.88758(8) 0.0185(3) Uani 1 1 d . . . . .
C28 C 0.68277(19) 0.20424(14) 0.95419(8) 0.0218(3) Uani 1 1 d . . . . .
H28 H 0.6666 0.2718 0.9736 0.026 Uiso 1 1 calc R . . . .
C7 C 0.68479(19) 0.09999(14) 0.54815(8) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.65896(18) 0.16793(13) 0.60235(8) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.65717(18) 0.28786(14) 0.59561(8) 0.0184(3) Uani 1 1 d . . . . .
C37 C 0.0775(2) 0.31617(19) 0.54705(10) 0.0371(5) Uani 1 1 d . . . . .
H37 H 0.0330 0.3356 0.5074 0.045 Uiso 1 1 calc R . . . .
C41 C 0.2913(2) 0.01705(15) 0.79227(8) 0.0238(3) Uani 1 1 d . . . . .
H41 H 0.4018 0.0442 0.8031 0.029 Uiso 1 1 calc R . . . .
C22 C 1.0019(2) 0.43707(15) 0.91014(8) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.9668 0.3919 0.9445 0.028 Uiso 1 1 calc R . . . .
C43 C 0.0421(2) -0.13389(16) 0.79288(9) 0.0297(4) Uani 1 1 d . . . . .
H43 H -0.0145 -0.2073 0.8039 0.036 Uiso 1 1 calc R . . . .
C30 C 0.7020(2) 0.00907(16) 0.96367(10) 0.0297(4) Uani 1 1 d . . . . .
H30 H 0.6973 -0.0539 0.9889 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2069(2) -0.09227(16) 0.80922(9) 0.0289(4) Uani 1 1 d . . . . .
H42 H 0.2609 -0.1377 0.8316 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6298(2) 0.01573(14) 0.66900(8) 0.0223(3) Uani 1 1 d . . . . .
H10 H 0.6090 -0.0142 0.7096 0.027 Uiso 1 1 calc R . . . .
C40 C 0.21155(19) 0.08653(14) 0.75916(8) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.7324(2) 0.00177(16) 0.89765(10) 0.0308(4) Uani 1 1 d . . . . .
H31 H 0.7496 -0.0657 0.8786 0.037 Uiso 1 1 calc R . . . .
C32 C 0.7370(2) 0.09577(15) 0.86014(9) 0.0252(3) Uani 1 1 d . . . . .
H32 H 0.7577 0.0906 0.8160 0.030 Uiso 1 1 calc R . . . .
C45 C 0.0457(2) 0.04448(15) 0.74316(9) 0.0256(4) Uani 1 1 d . . . . .
H45 H -0.0090 0.0900 0.7213 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7088(2) 0.15040(15) 0.48489(8) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.58558(18) 0.39553(13) 0.87196(8) 0.0192(3) Uani 1 1 d . . . . .
H20A H 0.6274 0.4176 0.9186 0.023 Uiso 1 1 calc R . . . .
H20B H 0.5955 0.4669 0.8504 0.023 Uiso 1 1 calc R . . . .
C44 C -0.0378(2) -0.06524(16) 0.75992(10) 0.0300(4) Uani 1 1 d . . . . .
H44 H -0.1483 -0.0930 0.7490 0.036 Uiso 1 1 calc R . . . .
C15 C 0.34431(19) 0.30126(13) 0.92501(8) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.21792(19) 0.26078(15) 0.66540(8) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.1866(2) 0.22685(15) 0.92145(9) 0.0235(3) Uani 1 1 d . . . . .
H16 H 0.1305 0.1896 0.8808 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2046(2) 0.26423(17) 1.03996(9) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.1585 0.2572 1.0795 0.035 Uiso 1 1 calc R . . . .
C25 C 1.1070(2) 0.57554(16) 0.80900(10) 0.0317(4) Uani 1 1 d . . . . .
H25 H 1.1415 0.6224 0.7753 0.038 Uiso 1 1 calc R . . . .
C21 C 0.90523(19) 0.42005(14) 0.84938(8) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.6568(2) -0.05716(15) 0.61794(9) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.6562 -0.1333 0.6249 0.032 Uiso 1 1 calc R . . . .
C26 C 0.9595(2) 0.48997(16) 0.79878(9) 0.0269(4) Uani 1 1 d . . . . .
H26 H 0.8962 0.4791 0.7579 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6786(2) 0.11023(16) 0.99169(9) 0.0271(4) Uani 1 1 d . . . . .
H29 H 0.6600 0.1155 1.0361 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3617(2) 0.32826(15) 1.03908(9) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.4228 0.3601 1.0797 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6844(2) -0.01521(15) 0.55706(9) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.7026 -0.0626 0.5223 0.031 Uiso 1 1 calc R . . . .
C2 C 0.6452(2) 0.51124(16) 0.58611(10) 0.0318(4) Uani 1 1 d . . . . .
H2 H 0.6401 0.5875 0.5844 0.038 Uiso 1 1 calc R . . . .
C38 C 0.1251(3) 0.2160(2) 0.54766(10) 0.0444(5) Uani 1 1 d . . . . .
H38 H 0.1091 0.1665 0.5087 0.053 Uiso 1 1 calc R . . . .
C39 C 0.1965(3) 0.1889(2) 0.60616(9) 0.0368(5) Uani 1 1 d . . . . .
H39 H 0.2305 0.1222 0.6059 0.044 Uiso 1 1 calc R . . . .
C23 C 1.1510(2) 0.52149(15) 0.91961(9) 0.0281(4) Uani 1 1 d . . . . .
H23 H 1.2161 0.5312 0.9599 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6986(2) 0.26361(15) 0.47764(8) 0.0230(3) Uani 1 1 d . . . . .
C13 C 0.7454(3) 0.24603(19) 0.36969(9) 0.0374(5) Uani 1 1 d . . . . .
H13 H 0.7562 0.2750 0.3283 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1174(2) 0.21052(17) 0.97965(10) 0.0289(4) Uani 1 1 d . . . . .
H17 H 0.0122 0.1635 0.9785 0.035 Uiso 1 1 calc R . . . .
C14 C 0.7606(3) 0.13468(18) 0.37751(9) 0.0361(4) Uani 1 1 d . . . . .
H14 H 0.7843 0.0932 0.3415 0.043 Uiso 1 1 calc R . . . .
C1 C 0.6319(2) 0.45889(15) 0.64573(9) 0.0268(4) Uani 1 1 d . . . . .
H1 H 0.6185 0.5019 0.6835 0.032 Uiso 1 1 calc R . . . .
C35 C 0.1660(2) 0.35942(17) 0.66450(10) 0.0354(4) Uani 1 1 d . . . . .
H35 H 0.1777 0.4077 0.7037 0.042 Uiso 1 1 calc R . . . .
C36 C 0.0961(3) 0.38685(18) 0.60510(12) 0.0429(5) Uani 1 1 d . . . . .
H36 H 0.0621 0.4535 0.6050 0.052 Uiso 1 1 calc R . . . .
C3 C 0.6659(2) 0.44945(16) 0.52996(9) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.6752 0.4832 0.4898 0.034 Uiso 1 1 calc R . . . .
C33 C 0.31829(19) 0.33488(14) 0.80582(8) 0.0198(3) Uani 1 1 d . . . . .
H33A H 0.3533 0.4134 0.7919 0.024 Uiso 1 1 calc R . . . .
H33B H 0.2077 0.3191 0.8143 0.024 Uiso 1 1 calc R . . . .
C4 C 0.67277(19) 0.33429(14) 0.53408(8) 0.0215(3) Uani 1 1 d . . . . .
C24 C 1.2028(2) 0.59113(15) 0.86934(10) 0.0303(4) Uani 1 1 d . . . . .
H24 H 1.3018 0.6483 0.8761 0.036 Uiso 1 1 calc R . . . .
B1 B 0.5610(3) 0.69856(18) 0.75166(11) 0.0281(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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
P1 Cu1 P2 103.018(17) . . ?
N2 Cu1 P2 103.54(4) . . ?
N2 Cu1 P1 122.66(4) . . ?
N2 Cu1 N1 81.11(5) . . ?
N1 Cu1 P2 114.70(4) . . ?
N1 Cu1 P1 129.10(4) . . ?
C40 P2 Cu1 116.92(5) . . ?
C40 P2 C34 105.59(8) . . ?
C40 P2 C33 104.83(7) . . ?
C34 P2 Cu1 115.75(5) . . ?
C34 P2 C33 103.92(8) . . ?
C33 P2 Cu1 108.55(5) . . ?
C27 P1 Cu1 115.30(5) . . ?
C27 P1 C20 104.65(7) . . ?
C27 P1 C21 106.07(7) . . ?
C20 P1 Cu1 107.13(5) . . ?
C21 P1 Cu1 121.32(5) . . ?
C21 P1 C20 100.12(7) . . ?
C5 N2 Cu1 112.75(10) . . ?
C1 N2 Cu1 128.75(12) . . ?
C1 N2 C5 117.98(14) . . ?
C15 N6 C19 117.60(15) . . ?
C6 N1 Cu1 112.17(10) . . ?
C10 N1 Cu1 130.21(11) . . ?
C10 N1 C6 117.55(14) . . ?
C20 N5 C33 115.91(13) . . ?
C15 N5 C20 120.11(13) . . ?
C15 N5 C33 119.40(13) . . ?
C14 N3 C12 115.88(17) . . ?
C13 N4 C11 115.90(17) . . ?
C28 C27 P1 123.64(12) . . ?
C32 C27 P1 117.73(12) . . ?
C32 C27 C28 118.57(15) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.25(16) . . ?
C29 C28 H28 119.9 . . ?
C6 C7 C12 119.29(15) . . ?
C6 C7 C8 118.02(15) . . ?
C8 C7 C12 122.69(15) . . ?
N1 C6 C7 122.88(14) . . ?
N1 C6 C5 116.90(14) . . ?
C7 C6 C5 120.21(14) . . ?
N2 C5 C6 116.75(14) . . ?
N2 C5 C4 122.82(15) . . ?
C4 C5 C6 120.43(15) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.66(18) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.52(16) . . ?
C40 C41 H41 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.21(16) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.62(16) . . ?
C44 C43 H43 120.2 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.70(16) . . ?
C41 C42 C43 120.11(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C9 123.21(15) . . ?
C9 C10 H10 118.4 . . ?
C41 C40 P2 117.71(13) . . ?
C45 C40 P2 123.17(13) . . ?
C45 C40 C41 119.12(15) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.71(17) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.09(16) . . ?
C31 C32 H32 119.5 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.04(16) . . ?
C44 C45 H45 120.0 . . ?
N3 C12 C7 118.32(16) . . ?
N3 C12 C11 121.42(16) . . ?
C11 C12 C7 120.25(15) . . ?
P1 C20 H20A 109.1 . . ?
P1 C20 H20B 109.1 . . ?
N5 C20 P1 112.67(10) . . ?
N5 C20 H20A 109.1 . . ?
N5 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C43 C44 C45 120.59(17) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N6 C15 N5 116.85(14) . . ?
N6 C15 C16 122.14(15) . . ?
N5 C15 C16 121.00(15) . . ?
C39 C34 P2 117.88(13) . . ?
C35 C34 P2 123.28(14) . . ?
C35 C34 C39 118.52(17) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.34(16) . . ?
C17 C16 H16 120.8 . . ?
C19 C18 H18 121.2 . . ?
C19 C18 C17 117.55(16) . . ?
C17 C18 H18 121.2 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.09(17) . . ?
C22 C21 P1 123.06(12) . . ?
C22 C21 C26 118.94(15) . . ?
C26 C21 P1 117.98(13) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.23(16) . . ?
C8 C9 H9 120.4 . . ?
C25 C26 C21 120.54(17) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.67(17) . . ?
C30 C29 H29 119.7 . . ?
N6 C19 C18 124.13(17) . . ?
N6 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.08(16) . . ?
C9 C8 H8 120.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.54(16) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.58(19) . . ?
C38 C39 H39 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.34(17) . . ?
C24 C23 H23 119.8 . . ?
N4 C11 C12 121.71(16) . . ?
N4 C11 C4 117.96(15) . . ?
C12 C11 C4 120.31(15) . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.38(17) . . ?
C14 C13 H13 118.8 . . ?
C16 C17 C18 119.91(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3 C14 C13 122.66(18) . . ?
N3 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N2 C1 C2 122.74(16) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.46(19) . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.42(19) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.87(16) . . ?
C4 C3 H3 120.6 . . ?
P2 C33 H33A 109.3 . . ?
P2 C33 H33B 109.3 . . ?
N5 C33 P2 111.41(10) . . ?
N5 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C5 C4 C11 119.36(15) . . ?
C5 C4 C3 118.05(16) . . ?
C3 C4 C11 122.59(15) . . ?
C25 C24 C23 119.86(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
F2 B1 F3 108.63(16) . . ?
F1 B1 F3 108.01(17) . . ?
F1 B1 F2 109.19(17) . . ?
F4 B1 F3 108.38(16) . . ?
F4 B1 F2 110.88(18) . . ?
F4 B1 F1 111.66(19) . . ?
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 P2 2.2493(4) . ?
Cu1 P1 2.2184(4) . ?
Cu1 N2 2.0568(14) . ?
Cu1 N1 2.0662(14) . ?
P2 C40 1.8200(17) . ?
P2 C34 1.8225(17) . ?
P2 C33 1.8518(16) . ?
P1 C27 1.8207(16) . ?
P1 C20 1.8584(16) . ?
P1 C21 1.8276(16) . ?
F3 B1 1.398(2) . ?
F2 B1 1.380(2) . ?
F1 B1 1.374(2) . ?
F4 B1 1.369(2) . ?
N2 C5 1.353(2) . ?
N2 C1 1.336(2) . ?
N6 C15 1.336(2) . ?
N6 C19 1.346(2) . ?
N1 C6 1.360(2) . ?
N1 C10 1.336(2) . ?
N5 C20 1.459(2) . ?
N5 C15 1.401(2) . ?
N5 C33 1.459(2) . ?
N3 C12 1.353(2) . ?
N3 C14 1.325(2) . ?
N4 C11 1.355(2) . ?
N4 C13 1.322(3) . ?
C27 C28 1.396(2) . ?
C27 C32 1.394(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(2) . ?
C7 C6 1.399(2) . ?
C7 C12 1.458(2) . ?
C7 C8 1.402(2) . ?
C6 C5 1.456(2) . ?
C5 C4 1.399(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(3) . ?
C37 C36 1.370(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(2) . ?
C41 C40 1.397(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(2) . ?
C22 C23 1.391(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.388(3) . ?
C43 C44 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(3) . ?
C30 C29 1.382(3) . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.392(2) . ?
C40 C45 1.396(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(2) . ?
C32 H32 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.388(2) . ?
C12 C11 1.400(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C44 H44 0.9300 . ?
C15 C16 1.407(2) . ?
C34 C39 1.394(3) . ?
C34 C35 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C18 C17 1.387(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(2) . ?
C25 C24 1.384(3) . ?
C21 C26 1.397(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.377(2) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.394(2) . ?
C2 C3 1.372(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C11 C4 1.452(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.398(3) . ?
C36 H36 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.405(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C24 H24 0.9300 . ?
