#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:18:10 +0300 (Fri, 05 May 2023) $
#$Revision: 283302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712157.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_7712157
loop_
_publ_author_name
'Sheokand, Sonu'
'Mondal, Dipanjan'
'Kote, Basvaraj S.'
'Radhakrishna, Latchupatula'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Novel 1,2,3-triazolyl phosphine with a pyridyl functionality: synthesis,
 coinage metal complexes, photophysical studies and Cu(I) catalyzed C-O
 coupling of phenols with aryl bromides.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1785
_journal_page_last               1796
_journal_paper_doi               10.1039/d2dt03791b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C50 H38 Cl2 Cu2 N8 P2'
_chemical_formula_sum            'C50 H38 Cl2 Cu2 N8 P2'
_chemical_formula_weight         1010.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.065(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6601(3)
_cell_length_b                   13.6102(5)
_cell_length_c                   17.3381(6)
_cell_measurement_reflns_used    6350
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.5390
_cell_measurement_theta_min      1.8920
_cell_volume                     2266.78(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -98.56 117.44   0.50    5.00  77.88 -12.98  31.50    --   432
  2  ω   -108.63  15.87   0.50    5.00    --  -12.98 -59.25  20.08  249
  3  φ     40.08 224.08   0.50    5.00  16.12 -12.98 -59.25    --   368
  4  φ   -153.73  30.27   0.50    5.00   9.41 -12.98 -31.50    --   368
  5  ω   -108.63  15.87   0.50    5.00    --  -12.98 -59.25  71.08  249
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.598
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.103
_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     289
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0491
_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)+(0.0363P)²+1.2819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5139
_reflns_number_total             8226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03791b2.cif
_cod_data_source_block           comp_2
_cod_depositor_comments
'Adding full bibliography for 7712157--7712163.cif.'
_cod_database_code               7712157
_shelx_shelxl_version_number     2018/3
_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_max   0.927
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C21(H21), C25(H25), C4(H4), C13(H13), C9(H9), C1(H1), C2(H2),
 C24(H24), C3(H3), C16(H16), C22(H22), C12(H12), C23(H23), C10(H10), C19(H19),
 C11(H11), C18(H18), C17(H17)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.50791(3) 0.57453(2) 0.56807(2) 0.02258(8) Uani 1 1 d . . . . .
Cl1 Cl 0.64532(5) 0.43924(4) 0.55349(3) 0.02088(11) Uani 1 1 d . . . . .
P1 P 0.39972(5) 0.63693(4) 0.66068(3) 0.01802(12) Uani 1 1 d . . . . .
N4 N 0.27185(18) 0.82815(13) 0.63893(10) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.3935(2) 0.90486(13) 0.56160(11) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.62454(18) 0.69675(13) 0.53815(10) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.2843(2) 0.91343(13) 0.59969(11) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.4516(2) 0.81427(15) 0.57485(12) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.3736(2) 0.76268(15) 0.62482(12) 0.0195(4) Uani 1 1 d . . . . .
C5 C 0.5787(2) 0.79017(16) 0.53789(12) 0.0214(4) Uani 1 1 d . . . . .
C20 C 0.2268(2) 0.59255(15) 0.67759(12) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.5383(2) 0.74489(17) 0.78617(13) 0.0244(5) Uani 1 1 d . . . . .
H15 H 0.513760 0.802894 0.757442 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4941(2) 0.65383(16) 0.75660(12) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.1583(2) 0.81970(15) 0.68643(13) 0.0216(4) Uani 1 1 d . . . . .
C21 C 0.1435(2) 0.55519(16) 0.61342(13) 0.0236(5) Uani 1 1 d . . . . .
H21 H 0.177228 0.554546 0.563911 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1769(2) 0.59073(16) 0.75040(13) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.233548 0.614278 0.794678 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6488(2) 0.86629(17) 0.50374(14) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.614985 0.931794 0.504283 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1808(2) 0.84077(16) 0.76479(13) 0.0245(5) Uani 1 1 d . . . . .
H13 H 0.270845 0.858416 0.788041 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0283(2) 0.79425(18) 0.65095(14) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.015002 0.780900 0.596889 0.035 Uiso 1 1 calc R U . . .
C1 C 0.7413(2) 0.67799(17) 0.50473(13) 0.0266(5) Uani 1 1 d . . . . .
H1 H 0.774835 0.612338 0.505193 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8150(2) 0.74948(18) 0.46976(13) 0.0292(5) Uani 1 1 d . . . . .
H2 H 0.896681 0.733052 0.446489 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0439(2) 0.55431(18) 0.75807(15) 0.0311(5) Uani 1 1 d . . . . .
H24 H 0.009795 0.553724 0.807495 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7679(2) 0.84467(18) 0.46931(13) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.816515 0.895125 0.445589 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6181(2) 0.7514(2) 0.85754(14) 0.0303(5) Uani 1 1 d . . . . .
H16 H 0.648439 0.813945 0.876991 0.036 Uiso 1 1 calc R U . . .
C22 C 0.0117(2) 0.51910(18) 0.62180(14) 0.0300(5) Uani 1 1 d . . . . .
H22 H -0.044561 0.494189 0.577909 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0687(2) 0.83556(18) 0.80877(14) 0.0310(5) Uani 1 1 d . . . . .
H12 H 0.081594 0.850286 0.862615 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0384(2) 0.51910(18) 0.69385(15) 0.0329(5) Uani 1 1 d . . . . .
H23 H -0.129183 0.494934 0.699114 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0825(2) 0.78853(19) 0.69577(16) 0.0352(6) Uani 1 1 d . . . . .
H10 H -0.172443 0.770624 0.672496 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5302(3) 0.56987(19) 0.80034(15) 0.0366(6) Uani 1 1 d . . . . .
H19 H 0.500634 0.507119 0.781071 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0618(3) 0.80889(19) 0.77414(16) 0.0359(6) Uani 1 1 d . . . . .
H11 H -0.137732 0.804600 0.804632 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6089(3) 0.5774(2) 0.87165(17) 0.0470(7) Uani 1 1 d . . . . .
H18 H 0.632303 0.519792 0.901139 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6536(3) 0.6684(2) 0.90028(15) 0.0394(6) Uani 1 1 d . . . . .
H17 H 0.708304 0.673360 0.948989 0.047 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
Cl1 Cu1 Cl1 98.474(18) . 3_666 ?
P1 Cu1 Cl1 136.11(2) . . ?
P1 Cu1 Cl1 111.74(2) . 3_666 ?
N1 Cu1 Cl1 97.98(5) . 3_666 ?
N1 Cu1 Cl1 105.99(5) . . ?
N1 Cu1 P1 100.64(5) . . ?
Cu1 Cl1 Cu1 81.525(18) . 3_666 ?
C7 P1 Cu1 100.01(7) . . ?
C20 P1 Cu1 120.45(7) . . ?
C20 P1 C7 105.55(9) . . ?
C14 P1 Cu1 119.25(7) . . ?
C14 P1 C7 103.27(9) . . ?
C14 P1 C20 105.80(10) . . ?
N3 N4 C7 111.35(17) . . ?
N3 N4 C8 117.83(17) . . ?
C7 N4 C8 130.82(18) . . ?
N3 N2 C6 109.58(18) . . ?
C5 N1 Cu1 124.24(14) . . ?
C1 N1 Cu1 116.81(15) . . ?
C1 N1 C5 117.92(19) . . ?
N2 N3 N4 107.20(17) . . ?
N2 C6 C7 108.65(18) . . ?
N2 C6 C5 118.20(19) . . ?
C7 C6 C5 133.13(19) . . ?
N4 C7 P1 128.64(16) . . ?
N4 C7 C6 103.21(18) . . ?
C6 C7 P1 128.14(16) . . ?
N1 C5 C6 119.71(18) . . ?
N1 C5 C4 121.7(2) . . ?
C4 C5 C6 118.6(2) . . ?
C21 C20 P1 116.84(16) . . ?
C25 C20 P1 123.94(17) . . ?
C25 C20 C21 119.18(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C15 C14 P1 123.54(17) . . ?
C15 C14 C19 118.7(2) . . ?
C19 C14 P1 117.67(17) . . ?
C13 C8 N4 119.56(19) . . ?
C9 C8 N4 118.4(2) . . ?
C9 C8 C13 122.0(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C8 C13 H13 120.7 . . ?
C8 C13 C12 118.5(2) . . ?
C12 C13 H13 120.7 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
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 Cl1 2.4513(6) 3_666 ?
Cu1 Cl1 2.2993(6) . ?
Cu1 P1 2.1786(6) . ?
Cu1 N1 2.1046(18) . ?
P1 C7 1.829(2) . ?
P1 C20 1.829(2) . ?
P1 C14 1.825(2) . ?
N4 N3 1.357(2) . ?
N4 C7 1.368(3) . ?
N4 C8 1.444(3) . ?
N2 N3 1.308(3) . ?
N2 C6 1.364(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.346(3) . ?
C6 C7 1.396(3) . ?
C6 C5 1.480(3) . ?
C5 C4 1.403(3) . ?
C20 C21 1.398(3) . ?
C20 C25 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(3) . ?
C15 C16 1.390(3) . ?
C14 C19 1.395(3) . ?
C8 C13 1.383(3) . ?
C8 C9 1.382(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(4) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(3) . ?
C23 H23 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(4) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(4) . ?
C17 H17 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C7 N4 153.27(18) . . . . ?
Cu1 P1 C7 C6 -25.2(2) . . . . ?
Cu1 P1 C20 C21 -28.46(19) . . . . ?
Cu1 P1 C20 C25 149.07(16) . . . . ?
Cu1 P1 C14 C15 105.68(18) . . . . ?
Cu1 P1 C14 C19 -70.5(2) . . . . ?
Cu1 N1 C5 C6 12.7(3) . . . . ?
Cu1 N1 C5 C4 -167.70(16) . . . . ?
Cu1 N1 C1 C2 168.27(18) . . . . ?
P1 C20 C21 C22 179.23(17) . . . . ?
P1 C20 C25 C24 -179.16(17) . . . . ?
P1 C14 C19 C18 176.2(2) . . . . ?
N4 C8 C13 C12 177.7(2) . . . . ?
N4 C8 C9 C10 -178.3(2) . . . . ?
N2 C6 C7 P1 178.30(15) . . . . ?
N2 C6 C7 N4 -0.5(2) . . . . ?
N2 C6 C5 N1 -168.24(19) . . . . ?
N2 C6 C5 C4 12.2(3) . . . . ?
N1 C5 C4 C3 0.2(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N3 N4 C7 P1 -177.83(15) . . . . ?
N3 N4 C7 C6 0.9(2) . . . . ?
N3 N4 C8 C13 -95.3(2) . . . . ?
N3 N4 C8 C9 82.2(3) . . . . ?
N3 N2 C6 C7 -0.2(2) . . . . ?
N3 N2 C6 C5 -178.99(18) . . . . ?
C6 N2 N3 N4 0.7(2) . . . . ?
C6 C5 C4 C3 179.8(2) . . . . ?
C7 P1 C20 C21 83.43(18) . . . . ?
C7 P1 C20 C25 -99.04(19) . . . . ?
C7 P1 C14 C15 -4.0(2) . . . . ?
C7 P1 C14 C19 179.79(19) . . . . ?
C7 N4 N3 N2 -1.1(2) . . . . ?
C7 N4 C8 C13 85.4(3) . . . . ?
C7 N4 C8 C9 -97.1(3) . . . . ?
C7 C6 C5 N1 13.3(4) . . . . ?
C7 C6 C5 C4 -166.3(2) . . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
C5 C6 C7 P1 -3.1(4) . . . . ?
C5 C6 C7 N4 178.1(2) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C20 P1 C7 N4 27.6(2) . . . . ?
C20 P1 C7 C6 -150.87(19) . . . . ?
C20 P1 C14 C15 -114.66(19) . . . . ?
C20 P1 C14 C19 69.1(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C20 C25 C24 C23 0.6(4) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C14 P1 C7 N4 -83.3(2) . . . . ?
C14 P1 C7 C6 98.3(2) . . . . ?
C14 P1 C20 C21 -167.52(17) . . . . ?
C14 P1 C20 C25 10.0(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C14 C19 C18 C17 -0.5(5) . . . . ?
C8 N4 N3 N2 179.51(18) . . . . ?
C8 N4 C7 P1 1.5(3) . . . . ?
C8 N4 C7 C6 -179.7(2) . . . . ?
C8 C13 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C21 C20 C25 C24 -1.7(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C25 C20 C21 C22 1.6(3) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C13 C12 C11 C10 -0.8(4) . . . . ?
C9 C8 C13 C12 0.3(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C1 N1 C5 C6 -179.24(19) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C16 C15 C14 P1 -175.49(16) . . . . ?
C16 C15 C14 C19 0.7(3) . . . . ?
C19 C18 C17 C16 0.6(4) . . . . ?
