#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:39:49 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061798.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_7061798
loop_
_publ_author_name
'Kelly, Jordan C.'
'Bloomfield, Aaron J.'
_publ_section_title
;
 High-spin, tetrahedral cobalt(ii) and nickel(ii) complexes supported by
 monoprotic aminophosphine ligands, and attempted extension to copper(ii)
 complexes: synthesis, characterization, and unexpected reactivity
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18647
_journal_page_last               18651
_journal_paper_doi               10.1039/D2NJ02651A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H25 N2 O P'
_chemical_formula_sum            'C14 H25 N2 O P'
_chemical_formula_weight         268.33
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2bs72g
_audit_creation_date             2022-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.946(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.509(8)
_cell_length_b                   22.039(16)
_cell_length_c                   13.238(10)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7607
_cell_measurement_theta_min      2.4559
_cell_volume                     3212(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker Instrument Service V2017.5.0.0'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.839
_diffrn_reflns_theta_min         1.848
_diffrn_source                   'fine focus sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          1.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0481
_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)+(0.0747P)²+0.5205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5581
_reflns_number_total             8391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02651a2.cif
_cod_data_source_block           JCK_tBu1C1H_Oxidized
_cod_depositor_comments
'Adding full bibliography for 7061787--7061798.cif.'
_cod_database_code               7061798
_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   0.984
_shelx_estimated_absorpt_t_min   0.757
_exptl_absorpt_special_details   mu*r=0.2000
_olex2_refinement_description
;
1. Others
 Sof(C15')=Sof(H15')=1-FVAR(1)
 Sof(C15)=Sof(H15)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4A), C17(H17), C18(H18), C15(H15), C15'(H15')
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.53836(4) 0.31956(2) 0.21118(3) 0.04407(12) Uani 1 1 d . . . . .
P2 P 0.27972(4) 0.18252(2) 0.41578(3) 0.04753(13) Uani 1 1 d . . . . .
O1 O 0.44831(11) 0.28801(6) 0.25296(10) 0.0607(3) Uani 1 1 d . . . . .
O2 O 0.22123(12) 0.18182(6) 0.50187(10) 0.0584(3) Uani 1 1 d . . . . .
N1 N 0.51399(19) 0.11197(8) 0.08861(18) 0.0865(6) Uani 1 1 d . . . . .
N2 N 0.59400(14) 0.27275(6) 0.13972(12) 0.0472(3) Uani 1 1 d . . . . .
N3 N 0.3767(2) 0.40594(10) 0.48550(19) 0.0916(6) Uani 1 1 d . . . . .
N4 N 0.31928(14) 0.25212(7) 0.39377(12) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.5630(4) 0.05708(12) 0.1189(3) 0.1187(12) Uani 1 1 d . . . . .
H1 H 0.515438 0.023096 0.093916 0.142 Uiso 1 1 calc R U . . .
C2 C 0.6771(4) 0.04794(12) 0.1832(3) 0.1236(12) Uani 1 1 d . . . . .
H2 H 0.705734 0.008808 0.201706 0.148 Uiso 1 1 calc R U . . .
C3 C 0.7492(3) 0.09677(12) 0.2203(3) 0.1000(9) Uani 1 1 d . . . . .
H3 H 0.827927 0.091872 0.264405 0.120 Uiso 1 1 calc R U . . .
C4 C 0.7018(2) 0.15401(9) 0.19056(18) 0.0683(5) Uani 1 1 d . . . . .
H4A H 0.748913 0.188315 0.214263 0.082 Uiso 1 1 calc R U . . .
C5 C 0.58535(17) 0.15988(8) 0.12610(15) 0.0534(4) Uani 1 1 d . . . . .
C6 C 0.52560(17) 0.21971(8) 0.08923(14) 0.0563(4) Uani 1 1 d . . . . .
H6A H 0.512174 0.222847 0.013597 0.068 Uiso 1 1 calc R U . . .
H6B H 0.446711 0.220269 0.101850 0.068 Uiso 1 1 calc R U . . .
C7 C 0.67329(18) 0.34332(9) 0.31885(15) 0.0600(5) Uani 1 1 d . . . . .
C8 C 0.7014(2) 0.28845(12) 0.39538(17) 0.0850(7) Uani 1 1 d . . . . .
H8A H 0.631580 0.279613 0.418613 0.128 Uiso 1 1 calc R U . . .
H8B H 0.769102 0.298021 0.455332 0.128 Uiso 1 1 calc R U . . .
H8C H 0.720782 0.253735 0.359584 0.128 Uiso 1 1 calc R U . . .
C9 C 0.6464(2) 0.39766(11) 0.38071(19) 0.0866(7) Uani 1 1 d . . . . .
H9A H 0.632204 0.433020 0.336444 0.130 Uiso 1 1 calc R U . . .
H9B H 0.714569 0.404732 0.441658 0.130 Uiso 1 1 calc R U . . .
H9C H 0.575655 0.389267 0.402774 0.130 Uiso 1 1 calc R U . . .
C10 C 0.7855(2) 0.35637(12) 0.2814(2) 0.0858(7) Uani 1 1 d . . . . .
H10A H 0.804357 0.321182 0.246401 0.129 Uiso 1 1 calc R U . . .
H10B H 0.853358 0.366058 0.341166 0.129 Uiso 1 1 calc R U . . .
H10C H 0.768746 0.390008 0.233226 0.129 Uiso 1 1 calc R U . . .
C11 C 0.4599(2) 0.38261(9) 0.12517(16) 0.0653(5) Uani 1 1 d . . . . .
C12 C 0.3819(3) 0.41929(12) 0.1804(2) 0.0997(9) Uani 1 1 d . . . . .
H12A H 0.329495 0.446243 0.130492 0.150 Uiso 1 1 calc R U . . .
H12B H 0.433953 0.442457 0.237193 0.150 Uiso 1 1 calc R U . . .
H12C H 0.333701 0.391993 0.208070 0.150 Uiso 1 1 calc R U . . .
C13 C 0.3723(3) 0.35178(13) 0.02761(19) 0.0957(8) Uani 1 1 d . . . . .
H13A H 0.321634 0.381967 -0.016141 0.144 Uiso 1 1 calc R U . . .
H13B H 0.322552 0.322967 0.050235 0.144 Uiso 1 1 calc R U . . .
H13C H 0.418452 0.331254 -0.011905 0.144 Uiso 1 1 calc R U . . .
C14 C 0.5464(3) 0.42406(11) 0.0892(2) 0.0992(9) Uani 1 1 d . . . . .
H14A H 0.598299 0.399974 0.060057 0.149 Uiso 1 1 calc R U . . .
H14B H 0.594965 0.446698 0.148458 0.149 Uiso 1 1 calc R U . . .
H14C H 0.500309 0.451578 0.036378 0.149 Uiso 1 1 calc R U . . .
C16 C 0.2245(4) 0.47486(13) 0.3897(3) 0.1076(11) Uani 1 1 d . . . . .
C17 C 0.1512(3) 0.42783(13) 0.3460(3) 0.1078(9) Uani 1 1 d . . . . .
H17 H 0.074579 0.434870 0.299389 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1920(3) 0.36906(11) 0.3720(2) 0.0883(7) Uani 1 1 d . . . . .
H18 H 0.143413 0.336171 0.342299 0.106 Uiso 1 1 calc R U . . .
C19 C 0.3048(2) 0.35986(9) 0.44194(16) 0.0633(5) Uani 1 1 d . . . . .
C20 C 0.3546(2) 0.29782(9) 0.47655(16) 0.0661(5) Uani 1 1 d . . . . .
H20A H 0.442539 0.300111 0.501014 0.079 Uiso 1 1 calc R U . . .
H20B H 0.326736 0.285116 0.535710 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4178(2) 0.13389(10) 0.45849(18) 0.0686(5) Uani 1 1 d . . . . .
C22 C 0.3880(3) 0.07231(11) 0.5012(3) 0.1037(9) Uani 1 1 d . . . . .
H22A H 0.342439 0.047669 0.443371 0.156 Uiso 1 1 calc R U . . .
H22B H 0.340957 0.079100 0.549221 0.156 Uiso 1 1 calc R U . . .
H22C H 0.462202 0.051946 0.537377 0.156 Uiso 1 1 calc R U . . .
C23 C 0.5059(2) 0.16722(12) 0.5525(2) 0.0920(8) Uani 1 1 d . . . . .
H23A H 0.533288 0.204016 0.527984 0.138 Uiso 1 1 calc R U . . .
H23B H 0.574428 0.141627 0.583848 0.138 Uiso 1 1 calc R U . . .
H23C H 0.464838 0.176743 0.604025 0.138 Uiso 1 1 calc R U . . .
C24 C 0.4815(2) 0.12511(15) 0.3732(2) 0.1040(9) Uani 1 1 d . . . . .
H24A H 0.430278 0.101909 0.316005 0.156 Uiso 1 1 calc R U . . .
H24B H 0.556683 0.103906 0.402452 0.156 Uiso 1 1 calc R U . . .
H24C H 0.497618 0.163987 0.347416 0.156 Uiso 1 1 calc R U . . .
C25 C 0.17192(18) 0.15971(9) 0.28830(15) 0.0592(5) Uani 1 1 d . . . . .
C26 C 0.1392(3) 0.09215(11) 0.2884(2) 0.0882(7) Uani 1 1 d . . . . .
H26A H 0.076123 0.082661 0.224939 0.132 Uiso 1 1 calc R U . . .
H26B H 0.111326 0.083573 0.348595 0.132 Uiso 1 1 calc R U . . .
H26C H 0.209654 0.068006 0.291876 0.132 Uiso 1 1 calc R U . . .
C27 C 0.2160(2) 0.17389(12) 0.19199(16) 0.0834(7) Uani 1 1 d . . . . .
H27A H 0.154087 0.162923 0.128627 0.125 Uiso 1 1 calc R U . . .
H27B H 0.288492 0.151146 0.196517 0.125 Uiso 1 1 calc R U . . .
H27C H 0.233035 0.216477 0.190626 0.125 Uiso 1 1 calc R U . . .
C28 C 0.0557(2) 0.19682(12) 0.27929(19) 0.0797(6) Uani 1 1 d . . . . .
H28A H 0.072431 0.239170 0.273835 0.120 Uiso 1 1 calc R U . . .
H28B H 0.029438 0.190099 0.340858 0.120 Uiso 1 1 calc R U . . .
H28C H -0.007011 0.184276 0.217557 0.120 Uiso 1 1 calc R U . . .
H1B H 0.6375(17) 0.2870(9) 0.1086(15) 0.051(5) Uiso 1 1 d . . . . .
H4 H 0.3513(17) 0.2577(9) 0.3477(15) 0.054(5) Uiso 1 1 d . . . . .
H16 H 0.197(3) 0.5197(16) 0.380(2) 0.142(11) Uiso 1 1 d . . . . .
C15 C 0.3381(13) 0.4605(6) 0.4652(18) 0.107(3) Uani 0.82(4) 1 d . . P A 1
H15 H 0.386174 0.492175 0.501109 0.129 Uiso 0.82(4) 1 calc R U P A 1
C15' C 0.321(3) 0.4674(16) 0.431(3) 0.062(7) Uani 0.18(4) 1 d . . P A 2
H15' H 0.374448 0.499737 0.434721 0.074 Uiso 0.18(4) 1 calc R U P A 2
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'
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
O1 P1 N2 110.56(9) . . ?
O1 P1 C7 111.49(10) . . ?
O1 P1 C11 108.18(10) . . ?
N2 P1 C7 103.86(10) . . ?
N2 P1 C11 108.49(10) . . ?
C7 P1 C11 114.17(10) . . ?
O2 P2 N4 110.84(8) . . ?
O2 P2 C21 107.39(9) . . ?
O2 P2 C25 111.37(10) . . ?
N4 P2 C21 109.48(10) . . ?
N4 P2 C25 103.76(9) . . ?
C25 P2 C21 114.00(10) . . ?
C5 N1 C1 116.0(2) . . ?
P1 N2 H1B 117.1(14) . . ?
C6 N2 P1 121.07(13) . . ?
C6 N2 H1B 114.5(14) . . ?
C19 N3 C15' 110.0(16) . . ?
C15 N3 C19 119.4(8) . . ?
P2 N4 H4 119.0(14) . . ?
C20 N4 P2 122.75(14) . . ?
C20 N4 H4 111.9(14) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.5(3) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 122.61(19) . . ?
N1 C5 C6 113.46(19) . . ?
C4 C5 C6 123.92(16) . . ?
N2 C6 C5 114.84(16) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 P1 104.52(14) . . ?
C9 C7 P1 112.20(16) . . ?
C9 C7 C8 107.25(19) . . ?
C9 C7 C10 110.18(18) . . ?
C10 C7 P1 113.52(15) . . ?
C10 C7 C8 108.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 110.36(16) . . ?
C12 C11 C13 107.4(2) . . ?
C13 C11 P1 105.41(15) . . ?
C14 C11 P1 113.26(17) . . ?
C14 C11 C12 110.9(2) . . ?
C14 C11 C13 109.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 H16 123.3(19) . . ?
C17 C16 C15 117.3(5) . . ?
C15 C16 H16 118.7(19) . . ?
C15' C16 C17 121(2) . . ?
C15' C16 H16 116(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
N3 C19 C18 121.7(2) . . ?
N3 C19 C20 115.4(2) . . ?
C18 C19 C20 122.83(19) . . ?
N4 C20 C19 113.72(17) . . ?
N4 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 P2 110.82(17) . . ?
C23 C21 P2 105.84(15) . . ?
C23 C21 C22 106.7(2) . . ?
C24 C21 P2 113.54(17) . . ?
C24 C21 C22 111.4(2) . . ?
C24 C21 C23 108.2(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P2 111.23(15) . . ?
C26 C25 C28 107.86(19) . . ?
C27 C25 P2 113.96(15) . . ?
C27 C25 C26 109.81(18) . . ?
C27 C25 C28 108.47(19) . . ?
C28 C25 P2 105.21(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C15 C16 122.9(9) . . ?
N3 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
N3 C15' H15' 117.6 . . ?
C16 C15' N3 125(3) . . ?
C16 C15' H15' 117.6 . . ?
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 O1 1.4824(14) . ?
P1 N2 1.6499(16) . ?
P1 C7 1.851(2) . ?
P1 C11 1.856(2) . ?
P2 O2 1.4831(15) . ?
P2 N4 1.6500(19) . ?
P2 C21 1.863(2) . ?
P2 C25 1.849(2) . ?
N1 C1 1.346(4) . ?
N1 C5 1.341(2) . ?
N2 C6 1.458(2) . ?
N2 H1B 0.80(2) . ?
N3 C19 1.331(3) . ?
N3 C15 1.284(16) . ?
N3 C15' 1.58(3) . ?
N4 C20 1.456(3) . ?
N4 H4 0.809(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.356(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.369(3) . ?
C5 C6 1.501(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.550(3) . ?
C7 C9 1.532(3) . ?
C7 C10 1.539(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.542(3) . ?
C11 C13 1.545(3) . ?
C11 C14 1.526(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.355(5) . ?
C16 H16 1.03(3) . ?
C16 C15 1.43(2) . ?
C16 C15' 1.10(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C19 C20 1.502(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.546(3) . ?
C21 C23 1.543(3) . ?
C21 C24 1.528(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.536(3) . ?
C25 C27 1.536(3) . ?
C25 C28 1.542(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C15 H15 0.9300 . ?
C15' H15' 0.9300 . ?
