#------------------------------------------------------------------------------
#$Date: 2022-04-07 00:55:48 +0200 (jue 07 de abr de 2022) $
#$Revision: 274409 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/99/7709936.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_7709936
loop_
_publ_author_name
'Namdeo, Pavan'
'sheokand, Sonu'
'Kote, Basvaraj S.'
'Radhakrishna, Latchupatula'
'Kunchur, Harish S.'
'Saini, Prateek'
'Ramakrishnan, Srinivasan'
'Balakrishna, Maravanji Shivaramaiah'
_publ_section_title
;
 RuII complexes of 1,2,3-triazoles appended tertiary phosphines,
 [P(Ph){(o-C6H4)(1,2,3-N3C(Ph)CH}2] and [P(Ph){o-C6H4(CCH)-
 (1,2,3-N3-Ph)}2]: Highly active catalysts for transfer hydrogenation of
 carbonyl/nitro compounds and for α--alkylation of ketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00361A
_journal_year                    2022
_chemical_formula_moiety         'C34 H25 N6 P'
_chemical_formula_sum            'C34 H25 N6 P'
_chemical_formula_weight         548.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.800(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7930(4)
_cell_length_b                   9.8098(4)
_cell_length_c                   28.7992(12)
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4840
_cell_measurement_theta_min      2.4170
_cell_volume                     2752.5(2)
_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      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  19.00   0.50   10.00    --  -20.00 -72.00  36.00  258
  2  ω    -53.00  19.00   0.50   10.00    --  -20.00 -72.00-108.00  144
  3  ω    -87.00  -8.00   0.50   10.00    --  -20.00 -72.00-180.00  158
  4  ω    -30.00  30.00   0.50   10.00    --  -20.00  72.00 108.00  120
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0302533000
_diffrn_orient_matrix_UB_12      -0.0491882000
_diffrn_orient_matrix_UB_13      0.0159280000
_diffrn_orient_matrix_UB_21      -0.0560497000
_diffrn_orient_matrix_UB_22      0.0066452000
_diffrn_orient_matrix_UB_23      0.0136337000
_diffrn_orient_matrix_UB_31      -0.0352330000
_diffrn_orient_matrix_UB_32      -0.0525746000
_diffrn_orient_matrix_UB_33      -0.0131723000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.516
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0452
_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)+(0.0407P)²+1.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3898
_reflns_number_total             4836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00361a2.cif
_cod_data_source_block           compound-1_mo
_cod_database_code               7709936
_shelx_shelxl_version_number     2014/7
_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   0.985
_shelx_estimated_absorpt_t_min   0.977
_reflns_odcompleteness_completeness 90.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.11
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C2(H2), C10(H10), C8(H8), C22(H22), C16(H16), C33(H33), C11(H11),
 C14(H14), C19(H19), C12(H12), C32(H32), C3(H3), C30(H30), C4(H4), C5(H5),
 C17(H17), C31(H31), C18(H18), C13(H13), C28(H28), C24(H24), C26(H26), C25(H25),
  C27(H27)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.986
_oxdiff_exptl_absorpt_empirical_full_min 0.736
loop_
_space_group_symop_operation_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_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 0.29871(5) 0.26778(5) 0.31037(2) 0.02352(15) Uani 1 1 d . . . . .
N1 N 0.13961(16) 0.25081(17) 0.39504(5) 0.0248(4) Uani 1 1 d . . . . .
N4 N 0.57755(17) 0.38173(18) 0.35502(5) 0.0269(4) Uani 1 1 d . . . . .
N6 N 0.50413(18) 0.45442(19) 0.41812(6) 0.0315(4) Uani 1 1 d . . . . .
N5 N 0.49959(18) 0.34932(19) 0.38980(6) 0.0316(4) Uani 1 1 d . . . . .
N3 N -0.01395(18) 0.40666(19) 0.39412(6) 0.0327(4) Uani 1 1 d . . . . .
N2 N 0.01431(18) 0.28946(19) 0.37515(6) 0.0340(4) Uani 1 1 d . . . . .
C7 C 0.09168(19) 0.4437(2) 0.42612(7) 0.0241(5) Uani 1 1 d . . . . .
C21 C 0.5835(2) 0.5551(2) 0.40159(7) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.5880(2) 0.2950(2) 0.31554(7) 0.0265(5) Uani 1 1 d . . . . .
C34 C 0.1239(2) 0.0985(2) 0.24767(7) 0.0285(5) Uani 1 1 d . . . . .
H34 H 0.1402 0.0258 0.2693 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4712(2) 0.2367(2) 0.29155(7) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.3390(2) -0.0115(2) 0.33848(7) 0.0286(5) Uani 1 1 d . . . . .
H2 H 0.3936 -0.0212 0.3132 0.034 Uiso 1 1 calc R . . . .
C1 C 0.2798(2) 0.1151(2) 0.34640(7) 0.0236(4) Uani 1 1 d . . . . .
C29 C 0.1873(2) 0.2240(2) 0.25709(7) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.2000(2) 0.5930(2) 0.48893(7) 0.0297(5) Uani 1 1 d . . . . .
H10 H 0.2760 0.5324 0.4925 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0910(2) 0.5664(2) 0.45507(7) 0.0250(5) Uani 1 1 d . . . . .
C6 C 0.2007(2) 0.1234(2) 0.38385(7) 0.0246(5) Uani 1 1 d . . . . .
C8 C 0.1899(2) 0.3442(2) 0.42652(7) 0.0270(5) Uani 1 1 d . . . . .
H8 H 0.2756 0.3416 0.4451 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6313(2) 0.5076(2) 0.36173(7) 0.0285(5) Uani 1 1 d . . . . .
H22 H 0.6902 0.5537 0.3427 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4920(2) 0.1617(2) 0.25157(7) 0.0303(5) Uani 1 1 d . . . . .
H16 H 0.4154 0.1194 0.2344 0.036 Uiso 1 1 calc R . . . .
C33 C 0.0372(2) 0.0785(2) 0.20704(7) 0.0322(5) Uani 1 1 d . . . . .
H33 H -0.0038 -0.0082 0.2007 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6028(2) 0.6888(2) 0.42412(7) 0.0294(5) Uani 1 1 d . . . . .
C11 C 0.1989(2) 0.7063(2) 0.51741(7) 0.0331(5) Uani 1 1 d . . . . .
H11 H 0.2735 0.7228 0.5405 0.040 Uiso 1 1 calc R . . . .
C14 C -0.0189(2) 0.6567(2) 0.45064(7) 0.0290(5) Uani 1 1 d . . . . .
H14 H -0.0943 0.6403 0.4279 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7181(2) 0.2787(2) 0.30117(8) 0.0336(5) Uani 1 1 d . . . . .
H19 H 0.7958 0.3173 0.3188 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0894(2) 0.7956(2) 0.51236(7) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.0889 0.8741 0.5317 0.038 Uiso 1 1 calc R . . . .
C32 C 0.0102(2) 0.1841(2) 0.17578(7) 0.0353(5) Uani 1 1 d . . . . .
H32 H -0.0497 0.1703 0.1481 0.042 Uiso 1 1 calc R . . . .
C3 C 0.3201(2) -0.1229(2) 0.36658(7) 0.0299(5) Uani 1 1 d . . . . .
H3 H 0.3606 -0.2080 0.3602 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1582(2) 0.3296(2) 0.22514(7) 0.0344(5) Uani 1 1 d . . . . .
H30 H 0.1992 0.4164 0.2312 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2427(2) -0.1109(2) 0.40373(7) 0.0324(5) Uani 1 1 d . . . . .
H4 H 0.2308 -0.1871 0.4233 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1826(2) 0.0129(2) 0.41241(7) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.1290 0.0219 0.4380 0.037 Uiso 1 1 calc R . . . .
C17 C 0.6205(2) 0.1472(2) 0.23624(8) 0.0341(5) Uani 1 1 d . . . . .
H17 H 0.6311 0.0968 0.2086 0.041 Uiso 1 1 calc R . . . .
C31 C 0.0707(2) 0.3100(3) 0.18476(8) 0.0395(6) Uani 1 1 d . . . . .
H31 H 0.0523 0.3829 0.1633 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7337(2) 0.2058(2) 0.26105(8) 0.0368(6) Uani 1 1 d . . . . .
H18 H 0.8220 0.1961 0.2505 0.044 Uiso 1 1 calc R . . . .
C13 C -0.0195(2) 0.7701(2) 0.47905(8) 0.0334(5) Uani 1 1 d . . . . .
H13 H -0.0953 0.8311 0.4757 0.040 Uiso 1 1 calc R . . . .
C28 C 0.5673(2) 0.7109(2) 0.46908(8) 0.0338(5) Uani 1 1 d . . . . .
H28 H 0.5299 0.6386 0.4857 0.041 Uiso 1 1 calc R . . . .
C24 C 0.6554(2) 0.7971(2) 0.40014(8) 0.0373(6) Uani 1 1 d . . . . .
H24 H 0.6798 0.7837 0.3694 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6391(2) 0.9437(3) 0.46601(10) 0.0475(7) Uani 1 1 d . . . . .
H26 H 0.6527 1.0301 0.4807 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6725(2) 0.9248(3) 0.42097(10) 0.0465(7) Uani 1 1 d . . . . .
H25 H 0.7070 0.9987 0.4043 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5863(2) 0.8375(3) 0.48955(9) 0.0421(6) Uani 1 1 d . . . . .
H27 H 0.5625 0.8514 0.5204 0.050 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
C1 P1 C15 100.24(9) . . ?
C29 P1 C15 101.48(9) . . ?
C29 P1 C1 101.23(9) . . ?
N2 N1 C6 121.90(16) . . ?
C8 N1 N2 110.37(17) . . ?
C8 N1 C6 127.67(17) . . ?
N5 N4 C20 122.49(17) . . ?
C22 N4 N5 110.43(16) . . ?
C22 N4 C20 126.88(17) . . ?
N5 N6 C21 109.57(16) . . ?
N6 N5 N4 106.76(16) . . ?
N2 N3 C7 109.67(17) . . ?
N3 N2 N1 106.79(16) . . ?
N3 C7 C9 123.84(18) . . ?
N3 C7 C8 107.46(18) . . ?
C8 C7 C9 128.66(18) . . ?
N6 C21 C23 122.87(18) . . ?
C22 C21 N6 107.49(18) . . ?
C22 C21 C23 129.6(2) . . ?
C15 C20 N4 121.04(18) . . ?
C19 C20 N4 116.50(18) . . ?
C19 C20 C15 122.37(19) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C29 120.8(2) . . ?
C20 C15 P1 120.88(15) . . ?
C20 C15 C16 116.30(18) . . ?
C16 C15 P1 122.72(16) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.56(19) . . ?
C2 C1 P1 124.26(15) . . ?
C6 C1 P1 118.98(15) . . ?
C6 C1 C2 116.76(18) . . ?
C34 C29 P1 125.70(16) . . ?
C34 C29 C30 118.05(19) . . ?
C30 C29 P1 116.12(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C10 C9 C7 120.30(18) . . ?
C14 C9 C7 121.31(18) . . ?
C14 C9 C10 118.36(19) . . ?
C1 C6 N1 120.09(17) . . ?
C5 C6 N1 117.89(17) . . ?
C5 C6 C1 121.97(19) . . ?
N1 C8 C7 105.71(18) . . ?
N1 C8 H8 127.1 . . ?
C7 C8 H8 127.1 . . ?
N4 C22 C21 105.74(18) . . ?
N4 C22 H22 127.1 . . ?
C21 C22 H22 127.1 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C28 C23 C21 121.2(2) . . ?
C28 C23 C24 118.8(2) . . ?
C24 C23 C21 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.3 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(2) . . ?
C31 C32 H32 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(2) . . ?
C5 C4 H4 120.2 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 119.9(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
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 C15 1.851(2) . ?
P1 C1 1.842(2) . ?
P1 C29 1.842(2) . ?
N1 N2 1.355(2) . ?
N1 C6 1.436(3) . ?
N1 C8 1.346(3) . ?
N4 N5 1.357(2) . ?
N4 C20 1.432(3) . ?
N4 C22 1.349(3) . ?
N6 N5 1.313(2) . ?
N6 C21 1.371(3) . ?
N3 N2 1.314(2) . ?
N3 C7 1.363(3) . ?
C7 C9 1.465(3) . ?
C7 C8 1.369(3) . ?
C21 C22 1.365(3) . ?
C21 C23 1.467(3) . ?
C20 C15 1.397(3) . ?
C20 C19 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C29 1.392(3) . ?
C34 C33 1.389(3) . ?
C15 C16 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.399(3) . ?
C2 C3 1.383(3) . ?
C1 C6 1.393(3) . ?
C29 C30 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.396(3) . ?
C10 C11 1.382(3) . ?
C9 C14 1.390(3) . ?
C6 C5 1.383(3) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C31 H31 0.9500 . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(4) . ?
C26 C27 1.372(4) . ?
C25 H25 0.9500 . ?
C27 H27 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 C15 C16 C17 175.55(17) . . . . ?
P1 C1 C6 N1 -2.4(2) . . . . ?
P1 C1 C6 C5 -179.74(15) . . . . ?
P1 C29 C30 C31 -177.16(17) . . . . ?
N1 C6 C5 C4 -178.21(18) . . . . ?
N4 C20 C15 P1 -0.8(3) . . . . ?
N4 C20 C15 C16 175.57(18) . . . . ?
N4 C20 C19 C18 -174.6(2) . . . . ?
N6 C21 C22 N4 1.1(2) . . . . ?
N6 C21 C23 C28 14.6(3) . . . . ?
N6 C21 C23 C24 -164.29(19) . . . . ?
N5 N4 C20 C15 46.1(3) . . . . ?
N5 N4 C20 C19 -137.3(2) . . . . ?
N5 N4 C22 C21 -0.8(2) . . . . ?
N5 N6 C21 C22 -1.1(2) . . . . ?
N5 N6 C21 C23 176.68(17) . . . . ?
N3 C7 C9 C10 176.32(19) . . . . ?
N3 C7 C9 C14 -1.8(3) . . . . ?
N3 C7 C8 N1 -0.3(2) . . . . ?
N2 N1 C6 C1 88.1(2) . . . . ?
N2 N1 C6 C5 -94.5(2) . . . . ?
N2 N1 C8 C7 0.2(2) . . . . ?
N2 N3 C7 C9 -177.40(18) . . . . ?
N2 N3 C7 C8 0.3(2) . . . . ?
C7 N3 N2 N1 -0.2(2) . . . . ?
C7 C9 C14 C13 178.32(19) . . . . ?
C21 N6 N5 N4 0.6(2) . . . . ?
C21 C23 C28 C27 -179.92(19) . . . . ?
C21 C23 C24 C25 179.15(19) . . . . ?
C20 N4 N5 N6 -175.03(17) . . . . ?
C20 N4 C22 C21 174.11(18) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
C20 C19 C18 C17 -1.6(3) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
C34 C33 C32 C31 0.5(3) . . . . ?
C15 P1 C1 C2 -30.65(19) . . . . ?
C15 P1 C1 C6 150.09(16) . . . . ?
C15 P1 C29 C34 96.00(19) . . . . ?
C15 P1 C29 C30 -88.23(17) . . . . ?
C15 C20 C19 C18 1.9(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C2 C1 C6 N1 178.25(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C1 P1 C15 C20 -95.88(18) . . . . ?
C1 P1 C15 C16 88.00(18) . . . . ?
C1 P1 C29 C34 -7.0(2) . . . . ?
C1 P1 C29 C30 168.75(16) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C29 P1 C15 C20 160.31(17) . . . . ?
C29 P1 C15 C16 -15.8(2) . . . . ?
C29 P1 C1 C2 73.36(18) . . . . ?
C29 P1 C1 C6 -105.90(16) . . . . ?
C29 C34 C33 C32 -1.4(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C9 C7 C8 N1 177.24(18) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C14 C13 C12 0.0(3) . . . . ?
C6 N1 N2 N3 177.32(16) . . . . ?
C6 N1 C8 C7 -176.94(18) . . . . ?
C8 N1 N2 N3 0.0(2) . . . . ?
C8 N1 C6 C1 -95.1(2) . . . . ?
C8 N1 C6 C5 82.3(3) . . . . ?
C8 C7 C9 C10 -0.9(3) . . . . ?
C8 C7 C9 C14 -179.0(2) . . . . ?
C22 N4 N5 N6 0.1(2) . . . . ?
C22 N4 C20 C15 -128.2(2) . . . . ?
C22 N4 C20 C19 48.3(3) . . . . ?
C22 C21 C23 C28 -168.2(2) . . . . ?
C22 C21 C23 C24 12.9(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C33 C34 C29 P1 177.32(15) . . . . ?
C33 C34 C29 C30 1.6(3) . . . . ?
C33 C32 C31 C30 0.1(3) . . . . ?
C23 C21 C22 N4 -176.44(19) . . . . ?
C23 C28 C27 C26 0.6(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C11 C10 C9 C7 -178.13(19) . . . . ?
C11 C10 C9 C14 0.0(3) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C19 C20 C15 P1 -177.12(16) . . . . ?
C19 C20 C15 C16 -0.8(3) . . . . ?
C3 C2 C1 P1 -179.42(15) . . . . ?
C3 C2 C1 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
C24 C23 C28 C27 -1.1(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C27 C26 C25 C24 -1.5(3) . . . . ?
