#------------------------------------------------------------------------------
#$Date: 2022-03-06 01:54:17 +0200 (Sun, 06 Mar 2022) $
#$Revision: 273465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709666.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_7709666
loop_
_publ_author_name
'Radhakrishna, Latchupatula'
'Kote, Basvaraj S.'
'Kunchur, Harish S.'
'Pandey, Madhusudan Kumar'
'Mondal, Dipanjan'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 1,2,3-Triazole based ligands with phosphine and pyridine functionalities:
 Synthesis, PdII, PtII chemistry and catalytic studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00112H
_journal_year                    2022
_chemical_formula_moiety         'C37 H28 N4 P2'
_chemical_formula_sum            'C37 H28 N4 P2'
_chemical_formula_weight         590.57
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-09-26 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.472(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8422(3)
_cell_length_b                   12.0763(2)
_cell_length_c                   18.5323(5)
_cell_measurement_reflns_used    19269
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0690
_cell_measurement_theta_min      2.0850
_cell_volume                     3046.85(13)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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_temperature      100.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -59.00 -23.50   0.50    8.00    --  -20.00  72.00-108.00   71
  3  ω    -40.00 -10.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  5  ω    -49.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  136
  6  ω    -61.00 -45.00   0.50    8.00    --  -20.00 -72.00 -36.00   32
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38937
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88774
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0463
_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)+(0.0519P)²+1.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7200
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00112h2.cif
_cod_data_source_block           compound-5
_cod_original_cell_volume        3046.86(13)
_cod_database_code               7709666
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C31(H31), C15(H15), C23(H23), C12(H12), C33(H33), C25(H25), C3(H3),
 C24(H24), C30(H30), C22(H22), C6(H6), C21(H21), C27(H27), C28(H28), C17(H17),
 C16(H16), C5(H5), C10(H10), C29(H29), C34(H34), C4(H4), C11(H11), C35(H35),
 C19(H19), C18(H18), C37(H37), C36(H36)
;
_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
- Detector area 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
P1 P 0.63853(2) 0.25913(3) 0.38312(2) 0.01973(9) Uani 1 1 d . . . . .
P2 P 0.76968(3) 0.54662(3) 0.45889(2) 0.02327(9) Uani 1 1 d . . . . .
N4 N 0.57590(8) 0.75597(9) 0.41479(7) 0.0220(2) Uani 1 1 d . . . . .
N1 N 0.65907(8) 0.47420(9) 0.31024(7) 0.0208(2) Uani 1 1 d . . . . .
N3 N 0.51590(9) 0.54704(10) 0.26255(7) 0.0239(2) Uani 1 1 d . . . . .
N2 N 0.57112(9) 0.47296(10) 0.24803(7) 0.0249(2) Uani 1 1 d . . . . .
C13 C 0.52995(11) 0.83055(12) 0.44167(9) 0.0257(3) Uani 1 1 d . . . . .
H13 H 0.569121 0.881597 0.480492 0.031 Uiso 1 1 calc R . . . .
C31 C 0.76383(11) 0.68468(12) 0.58007(8) 0.0254(3) Uani 1 1 d . . . . .
H31 H 0.816659 0.724581 0.575810 0.030 Uiso 1 1 calc R . . . .
C15 C 0.53421(11) 0.16304(12) 0.23186(9) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.580161 0.197009 0.214921 0.032 Uiso 1 1 calc R . . . .
C23 C 0.81718(11) 0.01988(14) 0.58509(9) 0.0303(3) Uani 1 1 d . . . . .
H23 H 0.853580 -0.027478 0.627694 0.036 Uiso 1 1 calc R . . . .
C9 C 0.51941(10) 0.68279(11) 0.36137(8) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.42852(11) 0.83782(13) 0.41625(9) 0.0285(3) Uani 1 1 d . . . . .
H12 H 0.399306 0.892227 0.437101 0.034 Uiso 1 1 calc R . . . .
C33 C 0.80184(11) 0.75609(12) 0.40242(9) 0.0269(3) Uani 1 1 d . . . . .
H33 H 0.732792 0.761576 0.373896 0.032 Uiso 1 1 calc R . . . .
C25 C 0.70265(10) 0.04429(12) 0.45052(9) 0.0251(3) Uani 1 1 d . . . . .
H25 H 0.661801 0.013034 0.401264 0.030 Uiso 1 1 calc R . . . .
C8 C 0.56811(9) 0.59660(11) 0.33351(8) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.73348(10) 0.39585(11) 0.31308(8) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.79816(11) 0.21223(12) 0.33691(9) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.795990 0.137853 0.352831 0.031 Uiso 1 1 calc R . . . .
C24 C 0.75609(11) -0.02482(13) 0.51321(9) 0.0289(3) Uani 1 1 d . . . . .
H24 H 0.750697 -0.102907 0.506707 0.035 Uiso 1 1 calc R . . . .
C30 C 0.72968(13) 0.71381(14) 0.63734(9) 0.0336(3) Uani 1 1 d . . . . .
H30 H 0.759211 0.773631 0.672009 0.040 Uiso 1 1 calc R . . . .
C7 C 0.66142(10) 0.54951(10) 0.36608(8) 0.0196(3) Uani 1 1 d . . . . .
C20 C 0.70871(9) 0.15905(11) 0.45961(8) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.82494(10) 0.13389(14) 0.59455(9) 0.0294(3) Uani 1 1 d . . . . .
H22 H 0.867696 0.164673 0.643389 0.035 Uiso 1 1 calc R . . . .
C6 C 0.80701(12) 0.42956(13) 0.28996(10) 0.0305(3) Uani 1 1 d . . . . .
H6 H 0.809744 0.504031 0.274438 0.037 Uiso 1 1 calc R . . . .
C21 C 0.77015(10) 0.20331(12) 0.53259(9) 0.0251(3) Uani 1 1 d . . . . .
H21 H 0.774457 0.281303 0.539844 0.030 Uiso 1 1 calc R . . . .
C27 C 0.64458(11) 0.53772(12) 0.53735(9) 0.0275(3) Uani 1 1 d . . . . .
H27 H 0.616236 0.476186 0.504091 0.033 Uiso 1 1 calc R . . . .
C32 C 0.84149(10) 0.66276(13) 0.44785(8) 0.0256(3) Uani 1 1 d . . . . .
C28 C 0.61031(12) 0.56809(15) 0.59384(10) 0.0345(4) Uani 1 1 d . . . . .
H28 H 0.557407 0.528525 0.598242 0.041 Uiso 1 1 calc R . . . .
C26 C 0.72075(10) 0.59711(11) 0.52892(8) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.54567(10) 0.17247(11) 0.30996(8) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.72763(10) 0.28782(11) 0.33854(8) 0.0218(3) Uani 1 1 d . . . . .
C17 C 0.38703(12) 0.05425(13) 0.20224(11) 0.0377(4) Uani 1 1 d . . . . .
H17 H 0.333142 0.014329 0.165456 0.045 Uiso 1 1 calc R . . . .
C16 C 0.45476(12) 0.10336(14) 0.17839(10) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.447331 0.096559 0.125242 0.043 Uiso 1 1 calc R . . . .
C5 C 0.87691(12) 0.35300(14) 0.28972(10) 0.0342(3) Uani 1 1 d . . . . .
H5 H 0.928038 0.374918 0.274205 0.041 Uiso 1 1 calc R . . . .
C10 C 0.41671(10) 0.68460(13) 0.33180(9) 0.0289(3) Uani 1 1 d . . . . .
H10 H 0.378962 0.632433 0.293231 0.035 Uiso 1 1 calc R . . . .
C29 C 0.65270(13) 0.65585(16) 0.64400(10) 0.0376(4) Uani 1 1 d . . . . .
H29 H 0.629127 0.676290 0.682851 0.045 Uiso 1 1 calc R . . . .
C34 C 0.86247(13) 0.84147(15) 0.39843(11) 0.0358(4) Uani 1 1 d . . . . .
H34 H 0.834905 0.905241 0.367482 0.043 Uiso 1 1 calc R . . . .
C4 C 0.87159(12) 0.24432(13) 0.31228(10) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.918323 0.191514 0.310918 0.037 Uiso 1 1 calc R . . . .
C11 C 0.37115(11) 0.76343(14) 0.35959(10) 0.0332(3) Uani 1 1 d . . . . .
H11 H 0.301533 0.766658 0.340181 0.040 Uiso 1 1 calc R . . . .
C35 C 0.96366(14) 0.8333(2) 0.43988(11) 0.0497(5) Uani 1 1 d . . . . .
H35 H 1.005170 0.891955 0.437708 0.060 Uiso 1 1 calc R . . . .
C19 C 0.47605(11) 0.12228(13) 0.33314(10) 0.0310(3) Uani 1 1 d . . . . .
H19 H 0.482661 0.128833 0.386098 0.037 Uiso 1 1 calc R . . . .
C18 C 0.39773(12) 0.06322(14) 0.27957(11) 0.0369(4) Uani 1 1 d . . . . .
H18 H 0.351482 0.028986 0.296061 0.044 Uiso 1 1 calc R . . . .
C37 C 0.94348(12) 0.6544(2) 0.48852(10) 0.0446(5) Uani 1 1 d . . . . .
H37 H 0.971321 0.590353 0.518999 0.054 Uiso 1 1 calc R . . . .
C36 C 1.00397(13) 0.7398(2) 0.48433(11) 0.0596(7) Uani 1 1 d . . . . .
H36 H 1.073138 0.733968 0.512013 0.071 Uiso 1 1 calc R . . . .
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'
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
C20 P1 C2 100.45(6) . . ?
C14 P1 C20 102.93(6) . . ?
C14 P1 C2 103.76(6) . . ?
C32 P2 C7 102.36(6) . . ?
C32 P2 C26 103.82(6) . . ?
C26 P2 C7 102.30(6) . . ?
C13 N4 C9 117.11(12) . . ?
N2 N1 C1 119.30(11) . . ?
N2 N1 C7 112.13(11) . . ?
C7 N1 C1 128.43(12) . . ?
N2 N3 C8 109.53(11) . . ?
N3 N2 N1 106.68(11) . . ?
N4 C13 H13 118.0 . . ?
N4 C13 C12 124.03(14) . . ?
C12 C13 H13 118.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C26 120.18(14) . . ?
C26 C31 H31 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.82(15) . . ?
C16 C15 H15 120.1 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.81(14) . . ?
N4 C9 C8 118.29(12) . . ?
N4 C9 C10 122.78(13) . . ?
C10 C9 C8 118.92(12) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.12(14) . . ?
C11 C12 H12 120.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.47(15) . . ?
C34 C33 H33 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.44(14) . . ?
C20 C25 H25 119.8 . . ?
N3 C8 C9 118.45(12) . . ?
N3 C8 C7 108.80(12) . . ?
C7 C8 C9 132.74(12) . . ?
C6 C1 N1 118.94(12) . . ?
C6 C1 C2 122.72(13) . . ?
C2 C1 N1 118.34(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.02(14) . . ?
C23 C24 C25 120.31(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.25(15) . . ?
C29 C30 H30 119.9 . . ?
N1 C7 P2 116.57(10) . . ?
N1 C7 C8 102.85(11) . . ?
C8 C7 P2 139.95(11) . . ?
C25 C20 P1 124.80(11) . . ?
C25 C20 C21 118.78(13) . . ?
C21 C20 P1 116.39(10) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.11(14) . . ?
C21 C22 H22 119.9 . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.14(14) . . ?
C5 C6 H6 120.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.54(14) . . ?
C22 C21 H21 119.7 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.37(14) . . ?
C26 C27 H27 119.8 . . ?
C33 C32 P2 124.54(10) . . ?
C33 C32 C37 119.39(15) . . ?
C37 C32 P2 116.07(13) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.35(15) . . ?
C29 C28 H28 119.8 . . ?
C31 C26 P2 122.15(11) . . ?
C31 C26 C27 119.03(14) . . ?
C27 C26 P2 118.42(11) . . ?
C15 C14 P1 124.14(11) . . ?
C15 C14 C19 118.82(13) . . ?
C19 C14 P1 116.69(11) . . ?
C1 C2 P1 118.42(10) . . ?
C3 C2 P1 124.19(11) . . ?
C3 C2 C1 116.94(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.01(15) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.61(15) . . ?
C17 C16 H16 119.7 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.68(14) . . ?
C4 C5 H5 120.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.91(14) . . ?
C11 C10 H10 120.5 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.79(15) . . ?
C28 C29 H29 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.83(18) . . ?
C35 C34 H34 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.46(14) . . ?
C5 C4 H4 119.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.02(14) . . ?
C10 C11 H11 120.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.09(17) . . ?
C36 C35 H35 120.0 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.77(15) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 C19 119.97(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.05(19) . . ?
C36 C37 H37 120.0 . . ?
C35 C36 C37 120.16(17) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
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
P1 C20 1.8382(14) . ?
P1 C14 1.8288(14) . ?
P1 C2 1.8497(14) . ?
P2 C7 1.8275(14) . ?
P2 C32 1.8218(16) . ?
P2 C26 1.8261(15) . ?
N4 C13 1.3398(18) . ?
N4 C9 1.3427(17) . ?
N1 N2 1.3544(16) . ?
N1 C1 1.4392(17) . ?
N1 C7 1.3677(17) . ?
N3 N2 1.3114(17) . ?
N3 C8 1.3697(17) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.391(2) . ?
C31 C26 1.3938(19) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(2) . ?
C15 C16 1.400(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C23 C22 1.387(2) . ?
C9 C8 1.4730(19) . ?
C9 C10 1.3996(19) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(2) . ?
C33 C34 1.390(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(2) . ?
C25 C20 1.3946(19) . ?
C8 C7 1.3928(18) . ?
C1 C6 1.383(2) . ?
C1 C2 1.4017(19) . ?
C3 H3 0.9500 . ?
C3 C2 1.3983(19) . ?
C3 C4 1.394(2) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(2) . ?
C20 C21 1.4015(19) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(2) . ?
C21 H21 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C27 C26 1.399(2) . ?
C32 C37 1.400(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C14 C19 1.405(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C17 C18 1.382(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(2) . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.389(3) . ?
C36 H36 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
P1 C20 C21 C22 178.92(11) . . . . ?
P1 C14 C19 C18 174.21(13) . . . . ?
P2 C32 C37 C36 -179.17(16) . . . . ?
N4 C13 C12 C11 0.0(2) . . . . ?
N4 C9 C8 N3 -158.03(12) . . . . ?
N4 C9 C8 C7 23.4(2) . . . . ?
N4 C9 C10 C11 -1.3(2) . . . . ?
N1 C1 C6 C5 -177.54(14) . . . . ?
N1 C1 C2 P1 -10.55(18) . . . . ?
N1 C1 C2 C3 176.90(12) . . . . ?
N3 C8 C7 P2 -168.83(12) . . . . ?
N3 C8 C7 N1 0.97(14) . . . . ?
N2 N1 C1 C6 98.65(16) . . . . ?
N2 N1 C1 C2 -80.71(16) . . . . ?
N2 N1 C7 P2 171.97(9) . . . . ?
N2 N1 C7 C8 -0.70(14) . . . . ?
N2 N3 C8 C9 -179.85(11) . . . . ?
N2 N3 C8 C7 -0.94(15) . . . . ?
C13 N4 C9 C8 -177.21(12) . . . . ?
C13 N4 C9 C10 2.2(2) . . . . ?
C13 C12 C11 C10 1.0(2) . . . . ?
C31 C30 C29 C28 0.5(3) . . . . ?
C15 C14 C19 C18 0.7(2) . . . . ?
C23 C22 C21 C20 -1.6(2) . . . . ?
C9 N4 C13 C12 -1.6(2) . . . . ?
C9 C8 C7 P2 9.9(3) . . . . ?
C9 C8 C7 N1 179.66(13) . . . . ?
C9 C10 C11 C12 -0.4(2) . . . . ?
C33 C32 C37 C36 1.1(3) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C25 C20 C21 C22 0.7(2) . . . . ?
C8 N3 N2 N1 0.48(14) . . . . ?
C8 C9 C10 C11 178.17(14) . . . . ?
C1 N1 N2 N3 176.21(11) . . . . ?
C1 N1 C7 P2 -3.62(18) . . . . ?
C1 N1 C7 C8 -176.30(12) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C24 C23 C22 C21 1.2(2) . . . . ?
C24 C25 C20 P1 -177.44(11) . . . . ?
C24 C25 C20 C21 0.6(2) . . . . ?
C30 C31 C26 P2 -174.07(11) . . . . ?
C30 C31 C26 C27 -1.5(2) . . . . ?
C7 P2 C32 C33 28.30(14) . . . . ?
C7 P2 C32 C37 -151.44(13) . . . . ?
C7 P2 C26 C31 -127.66(11) . . . . ?
C7 P2 C26 C27 59.72(12) . . . . ?
C7 N1 N2 N3 0.17(15) . . . . ?
C7 N1 C1 C6 -86.03(18) . . . . ?
C7 N1 C1 C2 94.61(17) . . . . ?
C20 P1 C14 C15 -121.31(12) . . . . ?
C20 P1 C14 C19 65.57(12) . . . . ?
C20 P1 C2 C1 -143.27(11) . . . . ?
C20 P1 C2 C3 28.70(13) . . . . ?
C20 C25 C24 C23 -1.0(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C6 C1 C2 P1 170.12(12) . . . . ?
C6 C1 C2 C3 -2.4(2) . . . . ?
C6 C5 C4 C3 -1.5(3) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C32 P2 C7 N1 101.28(11) . . . . ?
C32 P2 C7 C8 -89.85(16) . . . . ?
C32 P2 C26 C31 -21.44(13) . . . . ?
C32 P2 C26 C27 165.94(11) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C32 C37 C36 C35 -0.1(3) . . . . ?
C28 C27 C26 P2 175.13(11) . . . . ?
C28 C27 C26 C31 2.3(2) . . . . ?
C26 P2 C7 N1 -151.38(10) . . . . ?
C26 P2 C7 C8 17.49(17) . . . . ?
C26 P2 C32 C33 -77.87(14) . . . . ?
C26 P2 C32 C37 102.39(13) . . . . ?
C26 C31 C30 C29 0.1(2) . . . . ?
C26 C27 C28 C29 -1.7(2) . . . . ?
C14 P1 C20 C25 13.20(14) . . . . ?
C14 P1 C20 C21 -164.89(11) . . . . ?
C14 P1 C2 C1 110.51(12) . . . . ?
C14 P1 C2 C3 -77.52(13) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C14 C19 C18 C17 -0.7(3) . . . . ?
C2 P1 C20 C25 -93.69(13) . . . . ?
C2 P1 C20 C21 88.23(11) . . . . ?
C2 P1 C14 C15 -16.97(13) . . . . ?
C2 P1 C14 C19 169.91(11) . . . . ?
C2 C1 C6 C5 1.8(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C16 C15 C14 P1 -173.59(11) . . . . ?
C16 C15 C14 C19 -0.6(2) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C10 C9 C8 N3 22.50(18) . . . . ?
C10 C9 C8 C7 -156.10(15) . . . . ?
C34 C33 C32 P2 179.07(12) . . . . ?
C34 C33 C32 C37 -1.2(2) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C4 C3 C2 P1 -170.99(12) . . . . ?
C4 C3 C2 C1 1.1(2) . . . . ?
C18 C17 C16 C15 -0.4(2) . . . . ?
