#------------------------------------------------------------------------------
#$Date: 2022-08-19 01:53:53 +0300 (Fri, 19 Aug 2022) $
#$Revision: 277312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711013.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_7711013
loop_
_publ_author_name
'Rosenboom, Jan'
'Villinger, Alexander'
'Schulz, Axel'
'Bresien, Jonas'
_publ_section_title
;
 Concerted addition of aldehydes to the singlet biradical [P(μ-NTer)]2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02229J
_journal_year                    2022
_chemical_formula_moiety         'C51 H56 N2 O P2'
_chemical_formula_sum            'C51 H56 N2 O P2'
_chemical_formula_weight         774.91
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.673(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.909(5)
_cell_length_b                   21.941(9)
_cell_length_c                   16.937(7)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      2.60
_cell_volume                     4193(3)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         2.683
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0464
_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)+(0.0611P)²+1.5272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10208
_reflns_number_total             13359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02229j2.cif
_cod_data_source_block           is_jrb19
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711013
_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_min   0.951
_shelx_estimated_absorpt_t_max   0.981
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 0.25730(3) 0.76358(2) 0.37104(2) 0.01894(8) Uani 1 1 d . . . . .
P2 P 0.40033(3) 0.68481(2) 0.35393(2) 0.01701(7) Uani 1 1 d . . . . .
O1 O 0.28991(9) 0.72338(5) 0.45821(6) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.24850(9) 0.70185(5) 0.30524(7) 0.0175(2) Uani 1 1 d . . . . .
N2 N 0.40080(9) 0.76402(5) 0.36362(7) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.15219(11) 0.66353(6) 0.26495(8) 0.0186(2) Uani 1 1 d . . . . .
C2 C 0.16845(12) 0.61406(6) 0.21605(9) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.07097(14) 0.57838(7) 0.17319(10) 0.0291(3) Uani 1 1 d . . . . .
H3 H 0.0823 0.5450 0.1408 0.035 Uiso 1 1 calc R U . . .
C4 C -0.04130(14) 0.59005(7) 0.17644(11) 0.0343(4) Uani 1 1 d . . . . .
H4 H -0.1064 0.5651 0.1469 0.041 Uiso 1 1 calc R U . . .
C5 C -0.05696(13) 0.63862(7) 0.22352(11) 0.0310(3) Uani 1 1 d . . . . .
H5 H -0.1341 0.6470 0.2259 0.037 Uiso 1 1 calc R U . . .
C6 C 0.03714(12) 0.67576(6) 0.26773(9) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.28618(12) 0.60001(6) 0.20701(8) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.33577(13) 0.64017(6) 0.16248(9) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.44708(14) 0.62720(7) 0.15655(9) 0.0260(3) Uani 1 1 d . . . . .
H9 H 0.4807 0.6544 0.1267 0.031 Uiso 1 1 calc R U . . .
C10 C 0.51072(13) 0.57567(7) 0.19299(9) 0.0264(3) Uani 1 1 d . . . . .
C11 C 0.45903(13) 0.53574(7) 0.23486(9) 0.0260(3) Uani 1 1 d . . . . .
H11 H 0.5010 0.5000 0.2594 0.031 Uiso 1 1 calc R U . . .
C12 C 0.34721(13) 0.54664(6) 0.24185(9) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.27079(16) 0.69620(7) 0.12103(10) 0.0318(3) Uani 1 1 d . . . . .
H13A H 0.3116 0.7139 0.0846 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2687 0.7260 0.1636 0.048 Uiso 1 1 calc R U . . .
H13C H 0.1896 0.6852 0.0878 0.048 Uiso 1 1 calc R U . . .
C14 C 0.63051(15) 0.56236(8) 0.18520(11) 0.0350(4) Uani 1 1 d . . . . .
H14A H 0.6210 0.5384 0.1346 0.052 Uiso 1 1 calc R U . . .
H14B H 0.6779 0.5392 0.2340 0.052 Uiso 1 1 calc R U . . .
H14C H 0.6708 0.6008 0.1819 0.052 Uiso 1 1 calc R U . . .
C15 C 0.29487(15) 0.50022(7) 0.28558(10) 0.0298(3) Uani 1 1 d . . . . .
H15A H 0.2409 0.4735 0.2442 0.045 Uiso 1 1 calc R U . . .
H15B H 0.2510 0.5212 0.3177 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3586 0.4758 0.3233 0.045 Uiso 1 1 calc R U . . .
C16 C 0.00797(11) 0.73056(6) 0.30962(9) 0.0222(3) Uani 1 1 d . . . . .
C17 C 0.00033(12) 0.72827(7) 0.39042(10) 0.0262(3) Uani 1 1 d . . . . .
C18 C -0.02782(13) 0.78138(7) 0.42526(10) 0.0288(3) Uani 1 1 d . . . . .
H18 H -0.0303 0.7803 0.4808 0.035 Uiso 1 1 calc R U . . .
C19 C -0.05232(13) 0.83559(7) 0.38113(11) 0.0287(3) Uani 1 1 d . . . . .
C20 C -0.04984(12) 0.83616(7) 0.29951(10) 0.0265(3) Uani 1 1 d . . . . .
H20 H -0.0700 0.8726 0.2679 0.032 Uiso 1 1 calc R U . . .
C21 C -0.01877(12) 0.78501(7) 0.26305(9) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.02510(14) 0.67080(8) 0.44197(11) 0.0336(4) Uani 1 1 d . . . . .
H22A H 0.0187 0.6355 0.4053 0.050 Uiso 1 1 calc R U . . .
H22B H -0.0326 0.6669 0.4720 0.050 Uiso 1 1 calc R U . . .
H22C H 0.1053 0.6727 0.4821 0.050 Uiso 1 1 calc R U . . .
C23 C -0.08068(18) 0.89288(8) 0.42016(13) 0.0416(4) Uani 1 1 d . . . . .
H23A H -0.0351 0.9270 0.4087 0.062 Uiso 1 1 calc R U . . .
H23B H -0.0598 0.8872 0.4805 0.062 Uiso 1 1 calc R U . . .
H23C H -0.1656 0.9017 0.3966 0.062 Uiso 1 1 calc R U . . .
C24 C -0.00949(14) 0.78860(7) 0.17666(10) 0.0286(3) Uani 1 1 d . . . . .
H24A H -0.0521 0.7542 0.1434 0.043 Uiso 1 1 calc R U . . .
H24B H 0.0741 0.7869 0.1799 0.043 Uiso 1 1 calc R U . . .
H24C H -0.0444 0.8269 0.1504 0.043 Uiso 1 1 calc R U . . .
C25 C 0.49006(11) 0.80570(6) 0.40607(8) 0.0176(2) Uani 1 1 d . . . . .
C26 C 0.46254(12) 0.86840(6) 0.39519(9) 0.0202(2) Uani 1 1 d . . . . .
C27 C 0.54661(13) 0.91129(6) 0.43711(10) 0.0253(3) Uani 1 1 d . . . . .
H27 H 0.5269 0.9534 0.4311 0.030 Uiso 1 1 calc R U . . .
C28 C 0.65850(13) 0.89382(7) 0.48751(10) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.7146 0.9235 0.5166 0.034 Uiso 1 1 calc R U . . .
C29 C 0.68727(12) 0.83271(7) 0.49485(10) 0.0252(3) Uani 1 1 d . . . . .
H29 H 0.7644 0.8208 0.5285 0.030 Uiso 1 1 calc R U . . .
C30 C 0.60606(11) 0.78798(6) 0.45421(8) 0.0188(2) Uani 1 1 d . . . . .
C31 C 0.34822(12) 0.89107(6) 0.33513(9) 0.0208(3) Uani 1 1 d . . . . .
C32 C 0.33148(13) 0.88823(7) 0.24920(9) 0.0240(3) Uani 1 1 d . . . . .
C33 C 0.22738(13) 0.91185(7) 0.19348(10) 0.0277(3) Uani 1 1 d . . . . .
H33 H 0.2157 0.9097 0.1354 0.033 Uiso 1 1 calc R U . . .
C34 C 0.14059(13) 0.93834(7) 0.22063(10) 0.0273(3) Uani 1 1 d . . . . .
C35 C 0.15914(12) 0.94057(6) 0.30568(10) 0.0251(3) Uani 1 1 d . . . . .
H35 H 0.1001 0.9584 0.3250 0.030 Uiso 1 1 calc R U . . .
C36 C 0.26159(12) 0.91759(6) 0.36369(9) 0.0221(3) Uani 1 1 d . . . . .
C37 C 0.42344(14) 0.86062(8) 0.21651(10) 0.0312(3) Uani 1 1 d . . . . .
H37A H 0.4211 0.8161 0.2208 0.047 Uiso 1 1 calc R U . . .
H37B H 0.5021 0.8755 0.2494 0.047 Uiso 1 1 calc R U . . .
H37C H 0.4070 0.8723 0.1580 0.047 Uiso 1 1 calc R U . . .
C38 C 0.02904(15) 0.96410(9) 0.15932(11) 0.0380(4) Uani 1 1 d . . . . .
H38A H 0.0212 0.9493 0.1032 0.057 Uiso 1 1 calc R U . . .
H38B H 0.0333 1.0087 0.1602 0.057 Uiso 1 1 calc R U . . .
H38C H -0.0398 0.9510 0.1748 0.057 Uiso 1 1 calc R U . . .
C39 C 0.27535(14) 0.92034(7) 0.45509(10) 0.0296(3) Uani 1 1 d . . . . .
H39A H 0.2061 0.9405 0.4626 0.044 Uiso 1 1 calc R U . . .
H39B H 0.3470 0.9434 0.4845 0.044 Uiso 1 1 calc R U . . .
H39C H 0.2819 0.8789 0.4777 0.044 Uiso 1 1 calc R U . . .
C40 C 0.64960(11) 0.72391(6) 0.45839(8) 0.0184(2) Uani 1 1 d . . . . .
C41 C 0.67517(11) 0.68976(6) 0.53219(8) 0.0199(2) Uani 1 1 d . . . . .
C42 C 0.71888(12) 0.63070(7) 0.53357(9) 0.0226(3) Uani 1 1 d . . . . .
H42 H 0.7349 0.6073 0.5831 0.027 Uiso 1 1 calc R U . . .
C43 C 0.73974(12) 0.60517(6) 0.46448(9) 0.0230(3) Uani 1 1 d . . . . .
C44 C 0.71834(12) 0.64057(7) 0.39341(9) 0.0229(3) Uani 1 1 d . . . . .
H44 H 0.7341 0.6239 0.3463 0.027 Uiso 1 1 calc R U . . .
C45 C 0.67468(11) 0.69944(6) 0.38896(8) 0.0204(3) Uani 1 1 d . . . . .
C46 C 0.65812(13) 0.71571(7) 0.61023(9) 0.0265(3) Uani 1 1 d . . . . .
H46A H 0.5884 0.7424 0.5949 0.040 Uiso 1 1 calc R U . . .
H46B H 0.7284 0.7392 0.6411 0.040 Uiso 1 1 calc R U . . .
H46C H 0.6464 0.6824 0.6453 0.040 Uiso 1 1 calc R U . . .
C47 C 0.78608(15) 0.54137(7) 0.46549(11) 0.0332(3) Uani 1 1 d . . . . .
H47A H 0.7313 0.5177 0.4203 0.050 Uiso 1 1 calc R U . . .
H47B H 0.7931 0.5222 0.5191 0.050 Uiso 1 1 calc R U . . .
H47C H 0.8641 0.5426 0.4577 0.050 Uiso 1 1 calc R U . . .
C48 C 0.65692(13) 0.73582(7) 0.31033(9) 0.0269(3) Uani 1 1 d . . . . .
H48A H 0.7007 0.7166 0.2768 0.040 Uiso 1 1 calc R U . . .
H48B H 0.6862 0.7774 0.3249 0.040 Uiso 1 1 calc R U . . .
H48C H 0.5723 0.7371 0.2782 0.040 Uiso 1 1 calc R U . . .
C49 C 0.37221(12) 0.67479(6) 0.45741(9) 0.0213(3) Uani 1 1 d . . . . .
H49 H 0.4480 0.6816 0.5038 0.026 Uiso 1 1 calc R U . . .
C50 C 0.32410(13) 0.61252(7) 0.46760(10) 0.0259(3) Uani 1 1 d . . . . .
H50A H 0.2601 0.6013 0.4159 0.031 Uiso 1 1 calc R U . . .
H50B H 0.2902 0.6135 0.5139 0.031 Uiso 1 1 calc R U . . .
C51 C 0.42281(14) 0.56523(8) 0.48601(12) 0.0354(4) Uani 1 1 d . . . . .
H51A H 0.3900 0.5247 0.4896 0.053 Uiso 1 1 calc R U . . .
H51B H 0.4836 0.5750 0.5390 0.053 Uiso 1 1 calc R U . . .
H51C H 0.4583 0.5655 0.4412 0.053 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'
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 N1 96.06(6) . . ?
O1 P1 N2 96.38(5) . . ?
N1 P1 N2 79.52(5) . . ?
O1 P1 P2 76.22(4) . . ?
N1 P1 P2 44.89(4) . . ?
N2 P1 P2 44.09(4) . . ?
N2 P2 N1 78.79(5) . . ?
N2 P2 C49 91.41(6) . . ?
N1 P2 C49 89.93(6) . . ?
N2 P2 P1 44.34(4) . . ?
N1 P2 P1 43.79(4) . . ?
C49 P2 P1 69.28(4) . . ?
C49 O1 P1 110.44(8) . . ?
C1 N1 P1 130.44(9) . . ?
C1 N1 P2 130.61(9) . . ?
P1 N1 P2 91.32(5) . . ?
C25 N2 P2 132.22(9) . . ?
C25 N2 P1 124.00(9) . . ?
P2 N2 P1 91.57(5) . . ?
N1 C1 C6 121.23(12) . . ?
N1 C1 C2 119.86(12) . . ?
C6 C1 C2 118.77(12) . . ?
C3 C2 C1 119.18(13) . . ?
C3 C2 C7 118.92(13) . . ?
C1 C2 C7 121.88(12) . . ?
C4 C3 C2 122.04(15) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 118.60(14) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.88(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.53(14) . . ?
C5 C6 C16 117.19(13) . . ?
C1 C6 C16 123.03(12) . . ?
C12 C7 C8 119.86(13) . . ?
C12 C7 C2 120.43(12) . . ?
C8 C7 C2 119.71(12) . . ?
C9 C8 C7 118.95(13) . . ?
C9 C8 C13 119.62(13) . . ?
C7 C8 C13 121.43(14) . . ?
C8 C9 C10 122.07(14) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 118.15(14) . . ?
C11 C10 C14 120.72(15) . . ?
C9 C10 C14 121.11(14) . . ?
C10 C11 C12 121.77(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.14(13) . . ?
C11 C12 C15 118.83(13) . . ?
C7 C12 C15 122.02(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.20(14) . . ?
C17 C16 C6 122.22(13) . . ?
C21 C16 C6 117.49(14) . . ?
C18 C17 C16 118.87(14) . . ?
C18 C17 C22 118.85(15) . . ?
C16 C17 C22 122.25(14) . . ?
C19 C18 C17 121.78(15) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 118.40(14) . . ?
C18 C19 C23 121.15(16) . . ?
C20 C19 C23 120.45(15) . . ?
C21 C20 C19 121.90(14) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 118.73(14) . . ?
C20 C21 C24 120.26(13) . . ?
C16 C21 C24 120.97(13) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 117.32(11) . . ?
N2 C25 C30 123.52(12) . . ?
C26 C25 C30 119.05(12) . . ?
C27 C26 C25 119.55(12) . . ?
C27 C26 C31 118.06(12) . . ?
C25 C26 C31 122.26(12) . . ?
C28 C27 C26 121.30(13) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.09(13) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.75(13) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 119.06(13) . . ?
C29 C30 C40 117.63(12) . . ?
C25 C30 C40 123.12(12) . . ?
C36 C31 C32 120.04(13) . . ?
C36 C31 C26 120.89(13) . . ?
C32 C31 C26 118.98(12) . . ?
C33 C32 C31 118.99(13) . . ?
C33 C32 C37 119.65(14) . . ?
C31 C32 C37 121.37(13) . . ?
C34 C33 C32 121.78(15) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.14(13) . . ?
C33 C34 C38 120.94(15) . . ?
C35 C34 C38 120.92(15) . . ?
C34 C35 C36 122.16(14) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 118.89(14) . . ?
C35 C36 C39 119.56(13) . . ?
C31 C36 C39 121.53(13) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.73(13) . . ?
C41 C40 C30 121.19(12) . . ?
C45 C40 C30 118.86(12) . . ?
C42 C41 C40 118.97(13) . . ?
C42 C41 C46 119.31(13) . . ?
C40 C41 C46 121.71(13) . . ?
C43 C42 C41 121.80(13) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 118.22(13) . . ?
C44 C43 C47 119.79(14) . . ?
C42 C43 C47 121.99(14) . . ?
C45 C44 C43 122.09(13) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C40 119.08(13) . . ?
C44 C45 C48 119.05(13) . . ?
C40 C45 C48 121.87(13) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 112.38(11) . . ?
O1 C49 P2 104.05(9) . . ?
C50 C49 P2 113.26(10) . . ?
O1 C49 H49 109.0 . . ?
C50 C49 H49 109.0 . . ?
P2 C49 H49 109.0 . . ?
C49 C50 C51 110.05(12) . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
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 O1 1.6557(12) . ?
P1 N1 1.7358(13) . ?
P1 N2 1.7533(13) . ?
P1 P2 2.5078(8) . ?
P2 N2 1.7456(13) . ?
P2 N1 1.7704(13) . ?
P2 C49 1.8995(16) . ?
O1 C49 1.4512(17) . ?
N1 C1 1.4096(17) . ?
N2 C25 1.4120(17) . ?
C1 C6 1.4117(19) . ?
C1 C2 1.4157(19) . ?
C2 C3 1.396(2) . ?
C2 C7 1.491(2) . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C16 1.493(2) . ?
C7 C12 1.4045(19) . ?
C7 C8 1.407(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.502(2) . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 C14 1.503(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.507(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.411(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 C23 1.508(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.504(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.4124(19) . ?
C25 C30 1.4154(18) . ?
C26 C27 1.3918(19) . ?
C26 C31 1.4996(19) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3950(19) . ?
C29 H29 0.9500 . ?
C30 C40 1.4923(19) . ?
C31 C36 1.399(2) . ?
C31 C32 1.406(2) . ?
C32 C33 1.395(2) . ?
C32 C37 1.504(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(2) . ?
C34 C38 1.510(2) . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.505(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.4045(19) . ?
C40 C45 1.4089(19) . ?
C41 C42 1.394(2) . ?
C41 C46 1.512(2) . ?
C42 C43 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(2) . ?
C43 C47 1.503(2) . ?
C44 C45 1.385(2) . ?
C44 H44 0.9500 . ?
C45 C48 1.508(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.513(2) . ?
C49 H49 1.0000 . ?
C50 C51 1.523(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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
N1 P1 O1 C49 39.98(9) . . . . ?
N2 P1 O1 C49 -40.11(9) . . . . ?
P2 P1 O1 C49 -0.60(8) . . . . ?
O1 P1 N1 C1 87.55(12) . . . . ?
N2 P1 N1 C1 -177.06(13) . . . . ?
P2 P1 N1 C1 151.07(15) . . . . ?
O1 P1 N1 P2 -63.52(6) . . . . ?
N2 P1 N1 P2 31.87(5) . . . . ?
N2 P2 N1 C1 176.90(13) . . . . ?
C49 P2 N1 C1 -91.65(13) . . . . ?
P1 P2 N1 C1 -150.99(15) . . . . ?
N2 P2 N1 P1 -32.12(5) . . . . ?
C49 P2 N1 P1 59.33(6) . . . . ?
N1 P2 N2 C25 173.05(13) . . . . ?
C49 P2 N2 C25 83.41(13) . . . . ?
P1 P2 N2 C25 141.29(15) . . . . ?
N1 P2 N2 P1 31.76(5) . . . . ?
C49 P2 N2 P1 -57.88(6) . . . . ?
O1 P1 N2 C25 -83.41(11) . . . . ?
N1 P1 N2 C25 -178.42(11) . . . . ?
P2 P1 N2 C25 -146.04(13) . . . . ?
O1 P1 N2 P2 62.62(6) . . . . ?
N1 P1 N2 P2 -32.38(5) . . . . ?
P1 N1 C1 C6 6.60(19) . . . . ?
P2 N1 C1 C6 147.02(11) . . . . ?
P1 N1 C1 C2 -177.66(10) . . . . ?
P2 N1 C1 C2 -37.24(18) . . . . ?
N1 C1 C2 C3 -176.81(13) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
N1 C1 C2 C7 1.4(2) . . . . ?
C6 C1 C2 C7 177.24(12) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C7 C2 C3 C4 -177.79(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C4 C5 C6 C16 174.09(15) . . . . ?
N1 C1 C6 C5 176.67(13) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
N1 C1 C6 C16 2.6(2) . . . . ?
C2 C1 C6 C16 -173.15(13) . . . . ?
C3 C2 C7 C12 -69.72(18) . . . . ?
C1 C2 C7 C12 112.07(16) . . . . ?
C3 C2 C7 C8 109.58(16) . . . . ?
C1 C2 C7 C8 -68.63(18) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C2 C7 C8 C9 178.29(13) . . . . ?
C12 C7 C8 C13 177.19(13) . . . . ?
C2 C7 C8 C13 -2.1(2) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C13 C8 C9 C10 -179.36(14) . . . . ?
C8 C9 C10 C11 1.4(2) . . . . ?
C8 C9 C10 C14 179.54(14) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C14 C10 C11 C12 -179.03(14) . . . . ?
C10 C11 C12 C7 -1.2(2) . . . . ?
C10 C11 C12 C15 177.88(14) . . . . ?
C8 C7 C12 C11 2.9(2) . . . . ?
C2 C7 C12 C11 -177.80(13) . . . . ?
C8 C7 C12 C15 -176.20(13) . . . . ?
C2 C7 C12 C15 3.1(2) . . . . ?
C5 C6 C16 C17 87.54(18) . . . . ?
C1 C6 C16 C17 -98.29(17) . . . . ?
C5 C6 C16 C21 -88.92(17) . . . . ?
C1 C6 C16 C21 85.25(17) . . . . ?
C21 C16 C17 C18 -3.4(2) . . . . ?
C6 C16 C17 C18 -179.75(13) . . . . ?
C21 C16 C17 C22 178.50(13) . . . . ?
C6 C16 C17 C22 2.1(2) . . . . ?
C16 C17 C18 C19 2.3(2) . . . . ?
C22 C17 C18 C19 -179.55(14) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C17 C18 C19 C23 -179.00(15) . . . . ?
C18 C19 C20 C21 -2.8(2) . . . . ?
C23 C19 C20 C21 176.98(15) . . . . ?
C19 C20 C21 C16 1.7(2) . . . . ?
C19 C20 C21 C24 -176.03(14) . . . . ?
C17 C16 C21 C20 1.5(2) . . . . ?
C6 C16 C21 C20 178.00(12) . . . . ?
C17 C16 C21 C24 179.17(13) . . . . ?
C6 C16 C21 C24 -4.30(19) . . . . ?
P2 N2 C25 C26 174.92(10) . . . . ?
P1 N2 C25 C26 -54.02(16) . . . . ?
P2 N2 C25 C30 -1.3(2) . . . . ?
P1 N2 C25 C30 129.80(12) . . . . ?
N2 C25 C26 C27 178.62(12) . . . . ?
C30 C25 C26 C27 -5.0(2) . . . . ?
N2 C25 C26 C31 -5.70(19) . . . . ?
C30 C25 C26 C31 170.65(12) . . . . ?
C25 C26 C27 C28 2.0(2) . . . . ?
C31 C26 C27 C28 -173.84(14) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C27 C28 C29 C30 -1.3(2) . . . . ?
C28 C29 C30 C25 -1.8(2) . . . . ?
C28 C29 C30 C40 173.36(14) . . . . ?
N2 C25 C30 C29 -178.98(13) . . . . ?
C26 C25 C30 C29 4.9(2) . . . . ?
N2 C25 C30 C40 6.1(2) . . . . ?
C26 C25 C30 C40 -169.97(12) . . . . ?
C27 C26 C31 C36 -73.94(18) . . . . ?
C25 C26 C31 C36 110.32(16) . . . . ?
C27 C26 C31 C32 102.76(16) . . . . ?
C25 C26 C31 C32 -72.98(18) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
C26 C31 C32 C33 -177.12(13) . . . . ?
C36 C31 C32 C37 179.34(13) . . . . ?
C26 C31 C32 C37 2.6(2) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C37 C32 C33 C34 -179.29(14) . . . . ?
C32 C33 C34 C35 -0.5(2) . . . . ?
C32 C33 C34 C38 179.48(15) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C38 C34 C35 C36 -179.50(14) . . . . ?
C34 C35 C36 C31 -0.4(2) . . . . ?
C34 C35 C36 C39 -178.86(14) . . . . ?
C32 C31 C36 C35 0.4(2) . . . . ?
C26 C31 C36 C35 177.03(12) . . . . ?
C32 C31 C36 C39 178.79(13) . . . . ?
C26 C31 C36 C39 -4.5(2) . . . . ?
C29 C30 C40 C41 72.93(17) . . . . ?
C25 C30 C40 C41 -112.12(15) . . . . ?
C29 C30 C40 C45 -101.69(15) . . . . ?
C25 C30 C40 C45 73.26(17) . . . . ?
C45 C40 C41 C42 -3.58(19) . . . . ?
C30 C40 C41 C42 -178.16(12) . . . . ?
C45 C40 C41 C46 175.55(12) . . . . ?
C30 C40 C41 C46 0.97(19) . . . . ?
C40 C41 C42 C43 1.1(2) . . . . ?
C46 C41 C42 C43 -178.00(13) . . . . ?
C41 C42 C43 C44 1.4(2) . . . . ?
C41 C42 C43 C47 -179.58(13) . . . . ?
C42 C43 C44 C45 -1.5(2) . . . . ?
C47 C43 C44 C45 179.43(13) . . . . ?
C43 C44 C45 C40 -0.9(2) . . . . ?
C43 C44 C45 C48 178.27(13) . . . . ?
C41 C40 C45 C44 3.47(19) . . . . ?
C30 C40 C45 C44 178.17(12) . . . . ?
C41 C40 C45 C48 -175.68(12) . . . . ?
C30 C40 C45 C48 -0.98(19) . . . . ?
P1 O1 C49 C50 -122.12(11) . . . . ?
P1 O1 C49 P2 0.79(10) . . . . ?
N2 P2 C49 O1 38.74(9) . . . . ?
N1 P2 C49 O1 -40.05(9) . . . . ?
P1 P2 C49 O1 -0.52(7) . . . . ?
N2 P2 C49 C50 161.07(10) . . . . ?
N1 P2 C49 C50 82.29(10) . . . . ?
P1 P2 C49 C50 121.81(10) . . . . ?
O1 C49 C50 C51 -167.21(13) . . . . ?
P2 C49 C50 C51 75.22(14) . . . . ?
