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#$Date: 2025-08-04 17:59:17 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/92/7719209.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_7719209
loop_
_publ_author_name
'Laprade, Matthew J. J.'
'Robertson, Katherine N.'
'Clyburne, Jason A. C.'
'Kozak, Christopher M.'
_publ_section_title
;
 A new class of ligand derived from the reactions of
 bis(dialkylphosphino)amines and 9-diazofluorene: preparation, structure
 and reactivity.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11382
_journal_page_last               11397
_journal_paper_doi               10.1039/d4dt03402c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C58 H52 N5 Na O2 P2, C4 H8 O'
_chemical_formula_sum            'C62 H60 N5 Na O3 P2'
_chemical_formula_weight         1008.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.1755(12)
_cell_angle_beta                 102.1874(11)
_cell_angle_gamma                94.7288(11)
_cell_formula_units_Z            2
_cell_length_a                   10.72595(14)
_cell_length_b                   12.93932(18)
_cell_length_c                   20.3684(3)
_cell_measurement_reflns_used    35745
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.9460
_cell_measurement_theta_min      2.3200
_cell_volume                     2623.55(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.677
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     1714
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+1.0269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9663
_reflns_number_total             11225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03402c2.cif
_cod_data_source_block           Compound6_Na_KML133
_cod_original_cell_volume        2623.56(6)
_cod_database_code               7719209
_shelx_shelxl_version_number     2019/3
_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_min   0.678
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Na1 Na 0.69657(6) 0.44214(5) 0.29069(3) 0.02901(15) Uani 1 1 d D . . . .
P1 P 0.65299(3) 0.33063(3) 0.12287(2) 0.02145(9) Uani 1 1 d D . . . .
P2 P 0.42500(3) 0.32236(3) 0.18886(2) 0.02074(9) Uani 1 1 d D . . . .
N1 N 0.56577(12) 0.33920(11) 0.17746(7) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.56579(15) 0.27096(14) 0.03195(8) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.54584(16) 0.15944(14) -0.00123(9) 0.0310(3) Uani 1 1 d . . . . .
H2 H 0.586868 0.112821 0.022276 0.037 Uiso 1 1 calc R U . . .
C3 C 0.46581(19) 0.11571(18) -0.06891(10) 0.0413(4) Uani 1 1 d . . . . .
H3 H 0.452987 0.039474 -0.091614 0.050 Uiso 1 1 calc R U . . .
C4 C 0.40510(18) 0.18322(19) -0.10299(9) 0.0427(5) Uani 1 1 d . . . . .
H4 H 0.348888 0.153045 -0.148626 0.051 Uiso 1 1 calc R U . . .
C5 C 0.42584(17) 0.29439(19) -0.07096(10) 0.0407(4) Uani 1 1 d . . . . .
H5 H 0.385022 0.340534 -0.094963 0.049 Uiso 1 1 calc R U . . .
C6 C 0.50632(16) 0.33901(16) -0.00364(9) 0.0331(4) Uani 1 1 d . . . . .
H6 H 0.520915 0.415550 0.018158 0.040 Uiso 1 1 calc R U . . .
C7 C 0.76848(14) 0.24246(12) 0.14381(8) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.88215(15) 0.24451(13) 0.12056(8) 0.0263(3) Uani 1 1 d . . . . .
H8 H 0.896192 0.289062 0.092012 0.032 Uiso 1 1 calc R U . . .
C9 C 0.97453(16) 0.18179(14) 0.13899(9) 0.0310(3) Uani 1 1 d . . . . .
H9 H 1.051050 0.182661 0.122547 0.037 Uiso 1 1 calc R U . . .
C10 C 0.95490(17) 0.11772(14) 0.18154(9) 0.0338(4) Uani 1 1 d . . . . .
H10 H 1.018624 0.075487 0.194614 0.041 Uiso 1 1 calc R U . . .
C11 C 0.84293(18) 0.11518(14) 0.20492(10) 0.0355(4) Uani 1 1 d . . . . .
H11 H 0.829669 0.070812 0.233692 0.043 Uiso 1 1 calc R U . . .
C12 C 0.74958(16) 0.17759(13) 0.18635(9) 0.0283(3) Uani 1 1 d . . . . .
H12 H 0.672968 0.175988 0.202667 0.034 Uiso 1 1 calc R U . . .
N2A N 0.72919(13) 0.44512(11) 0.12270(7) 0.0237(3) Uani 0.9503(19) 1 d D U P A 1
N3A N 0.76390(13) 0.52128(11) 0.18745(7) 0.0223(3) Uani 0.9503(19) 1 d D U P A 1
C13A C 0.83020(15) 0.61278(13) 0.18965(9) 0.0223(3) Uani 0.9503(19) 1 d D U P A
1
C14A C 0.86646(15) 0.70854(14) 0.25260(10) 0.0241(3) Uani 0.9503(19) 1 d D U P A
1
C15A C 0.84579(17) 0.72493(16) 0.31978(10) 0.0297(4) Uani 0.9503(19) 1 d D U P A
1
H15A H 0.806368 0.666666 0.331866 0.036 Uiso 0.9503(19) 1 calc R U P A 1
C16A C 0.88359(19) 0.82758(17) 0.36880(11) 0.0348(4) Uani 0.9503(19) 1 d D U P A
1
H16A H 0.867688 0.839788 0.414302 0.042 Uiso 0.9503(19) 1 calc R U P A 1
C17A C 0.9446(2) 0.91316(17) 0.35226(11) 0.0342(4) Uani 0.9503(19) 1 d D U P A 1
H17A H 0.969766 0.982849 0.386510 0.041 Uiso 0.9503(19) 1 calc R U P A 1
C18A C 0.9689(2) 0.89702(15) 0.28585(11) 0.0290(4) Uani 0.9503(19) 1 d D U P A 1
H18A H 1.011605 0.954809 0.274695 0.035 Uiso 0.9503(19) 1 calc R U P A 1
C19A C 0.92953(18) 0.79476(14) 0.23620(9) 0.0246(3) Uani 0.9503(19) 1 d D U P A
1
C20A C 0.93771(17) 0.75418(14) 0.16264(10) 0.0242(3) Uani 0.9503(19) 1 d D U P A
1
C21A C 0.99382(19) 0.80565(15) 0.12224(10) 0.0289(4) Uani 0.9503(19) 1 d D U P A
1
H21A H 1.033586 0.879524 0.141385 0.035 Uiso 0.9503(19) 1 calc R U P A 1
C22A C 0.9906(2) 0.74685(15) 0.05319(10) 0.0327(4) Uani 0.9503(19) 1 d D U P A 1
H22A H 1.029402 0.780798 0.025143 0.039 Uiso 0.9503(19) 1 calc R U P A 1
C23A C 0.9312(2) 0.63871(15) 0.02466(10) 0.0314(4) Uani 0.9503(19) 1 d D U P A 1
H23A H 0.930343 0.599872 -0.022511 0.038 Uiso 0.9503(19) 1 calc R U P A 1
C24A C 0.87305(17) 0.58693(14) 0.06436(9) 0.0261(3) Uani 0.9503(19) 1 d D U P A
1
H24A H 0.831326 0.513680 0.044367 0.031 Uiso 0.9503(19) 1 calc R U P A 1
C25A C 0.87704(15) 0.64427(13) 0.13393(9) 0.0231(3) Uani 0.9503(19) 1 d D U P A
1
N2B N 0.714(2) 0.4599(13) 0.1684(12) 0.024(3) Uani 0.0497(19) 1 d D U P A 2
N3B N 0.786(2) 0.4996(15) 0.1313(12) 0.022(3) Uani 0.0497(19) 1 d D U P A 2
C13B C 0.841(3) 0.6017(16) 0.1541(13) 0.023(2) Uani 0.0497(19) 1 d D U P A 2
C14B C 0.905(3) 0.6426(18) 0.1079(12) 0.025(2) Uani 0.0497(19) 1 d D U P A 2
C15B C 0.922(3) 0.595(2) 0.0416(13) 0.026(2) Uani 0.0497(19) 1 d D U P A 2
H15B H 0.882768 0.521413 0.017078 0.031 Uiso 0.0497(19) 1 calc R U P A 2
C16B C 0.994(3) 0.651(2) 0.0094(13) 0.029(3) Uani 0.0497(19) 1 d D U P A 2
H16B H 1.005832 0.615949 -0.036153 0.035 Uiso 0.0497(19) 1 calc R U P A 2
C17B C 1.050(4) 0.759(2) 0.0454(14) 0.031(3) Uani 0.0497(19) 1 d D U P A 2
H17B H 1.097705 0.799135 0.023753 0.038 Uiso 0.0497(19) 1 calc R U P A 2
C18B C 1.035(4) 0.809(2) 0.1125(15) 0.029(3) Uani 0.0497(19) 1 d D U P A 2
H18B H 1.073989 0.881775 0.136762 0.034 Uiso 0.0497(19) 1 calc R U P A 2
C19B C 0.964(4) 0.753(2) 0.1446(14) 0.026(2) Uani 0.0497(19) 1 d D U P A 2
C20B C 0.930(4) 0.782(2) 0.2118(14) 0.024(2) Uani 0.0497(19) 1 d D U P A 2
C21B C 0.979(4) 0.868(3) 0.2726(16) 0.027(3) Uani 0.0497(19) 1 d D U P A 2
H21B H 1.052521 0.916741 0.275056 0.033 Uiso 0.0497(19) 1 calc R U P A 2
C22B C 0.925(4) 0.885(2) 0.3301(17) 0.031(3) Uani 0.0497(19) 1 d D U P A 2
H22B H 0.931833 0.955858 0.361820 0.037 Uiso 0.0497(19) 1 calc R U P A 2
C23B C 0.859(3) 0.792(3) 0.3397(15) 0.029(3) Uani 0.0497(19) 1 d D U P A 2
H23B H 0.841211 0.793123 0.383571 0.034 Uiso 0.0497(19) 1 calc R U P A 2
C24B C 0.822(3) 0.701(2) 0.2811(15) 0.027(2) Uani 0.0497(19) 1 d D U P A 2
H24B H 0.766576 0.642445 0.283935 0.032 Uiso 0.0497(19) 1 calc R U P A 2
C25B C 0.859(3) 0.6883(19) 0.2201(13) 0.025(2) Uani 0.0497(19) 1 d D U P A 2
C26 C 0.33683(14) 0.42943(12) 0.17375(8) 0.0230(3) Uani 1 1 d . . . . .
C27 C 0.39422(16) 0.51395(14) 0.15484(10) 0.0315(3) Uani 1 1 d . . . . .
H27 H 0.479325 0.513999 0.148283 0.038 Uiso 1 1 calc R U . . .
C28 C 0.32652(18) 0.59819(15) 0.14560(11) 0.0370(4) Uani 1 1 d . . . . .
H28 H 0.365637 0.655865 0.132866 0.044 Uiso 1 1 calc R U . . .
C29 C 0.20269(17) 0.59816(14) 0.15491(9) 0.0322(3) Uani 1 1 d . . . . .
H29 H 0.156783 0.655712 0.148391 0.039 Uiso 1 1 calc R U . . .
C30 C 0.14496(16) 0.51433(14) 0.17375(9) 0.0300(3) Uani 1 1 d . . . . .
H30 H 0.059811 0.514562 0.180207 0.036 Uiso 1 1 calc R U . . .
C31 C 0.21194(15) 0.43038(13) 0.18310(8) 0.0258(3) Uani 1 1 d . . . . .
H31 H 0.172410 0.373045 0.195972 0.031 Uiso 1 1 calc R U . . .
C32 C 0.33059(14) 0.19708(12) 0.12759(8) 0.0225(3) Uani 1 1 d . . . . .
C33 C 0.27225(15) 0.18916(13) 0.05818(8) 0.0271(3) Uani 1 1 d . . . . .
H33 H 0.277631 0.251597 0.042475 0.033 Uiso 1 1 calc R U . . .
C34 C 0.20617(16) 0.09018(14) 0.01183(9) 0.0307(3) Uani 1 1 d . . . . .
H34 H 0.166729 0.084918 -0.035591 0.037 Uiso 1 1 calc R U . . .
C35 C 0.19771(17) -0.00086(14) 0.03466(9) 0.0334(4) Uani 1 1 d . . . . .
H35 H 0.152059 -0.068414 0.002931 0.040 Uiso 1 1 calc R U . . .
C36 C 0.25568(18) 0.00633(14) 0.10369(10) 0.0347(4) Uani 1 1 d . . . . .
H36 H 0.250340 -0.056418 0.119081 0.042 Uiso 1 1 calc R U . . .
C37 C 0.32159(16) 0.10515(13) 0.15042(9) 0.0287(3) Uani 1 1 d . . . . .
H37 H 0.360503 0.110176 0.197861 0.034 Uiso 1 1 calc R U . . .
N4 N 0.42068(12) 0.31958(11) 0.26800(7) 0.0248(3) Uani 1 1 d D U . . .
N5 N 0.53124(12) 0.29815(10) 0.30534(7) 0.0235(3) Uani 1 1 d D U . . .
C38 C 0.52036(15) 0.26023(12) 0.35748(8) 0.0242(3) Uani 1 1 d D . . . .
C39 C 0.40612(16) 0.22569(12) 0.37989(8) 0.0257(3) Uani 1 1 d . . . . .
C40 C 0.27493(16) 0.22721(14) 0.35506(9) 0.0300(3) Uani 1 1 d . . . . .
H40 H 0.245863 0.258034 0.318381 0.036 Uiso 1 1 calc R U . . .
C41 C 0.18727(18) 0.18251(15) 0.38520(9) 0.0362(4) Uani 1 1 d . . . . .
H41 H 0.097585 0.182572 0.368640 0.043 Uiso 1 1 calc R U . . .
C42 C 0.22966(19) 0.13772(15) 0.43935(10) 0.0384(4) Uani 1 1 d . . . . .
H42 H 0.168394 0.108204 0.459369 0.046 Uiso 1 1 calc R U . . .
C43 C 0.36027(19) 0.13560(14) 0.46449(9) 0.0345(4) Uani 1 1 d . . . . .
H43 H 0.388693 0.104844 0.501275 0.041 Uiso 1 1 calc R U . . .
C44 C 0.44815(17) 0.17951(13) 0.43453(8) 0.0285(3) Uani 1 1 d . . . . .
C45 C 0.58856(17) 0.18530(13) 0.44850(8) 0.0289(3) Uani 1 1 d . . . . .
C46 C 0.6743(2) 0.14923(15) 0.49581(9) 0.0364(4) Uani 1 1 d . . . . .
H46 H 0.644404 0.116197 0.526971 0.044 Uiso 1 1 calc R U . . .
C47 C 0.8045(2) 0.16262(16) 0.49644(10) 0.0406(4) Uani 1 1 d . . . . .
H47 H 0.864295 0.138869 0.528618 0.049 Uiso 1 1 calc R U . . .
C48 C 0.84856(18) 0.21044(16) 0.45045(10) 0.0372(4) Uani 1 1 d . . . . .
H48 H 0.937954 0.218754 0.451733 0.045 Uiso 1 1 calc R U . . .
C49 C 0.76343(16) 0.24621(14) 0.40266(9) 0.0302(3) Uani 1 1 d . . . . .
H49 H 0.793741 0.278153 0.371142 0.036 Uiso 1 1 calc R U . . .
C50 C 0.63260(16) 0.23412(12) 0.40209(8) 0.0264(3) Uani 1 1 d . . . . .
O1 O 0.64713(11) 0.57518(9) 0.37687(6) 0.0273(2) Uani 1 1 d . . . . .
C51 C 0.56426(16) 0.65085(14) 0.35973(9) 0.0297(3) Uani 1 1 d . . . . .
H51A H 0.552558 0.647224 0.309566 0.036 Uiso 1 1 calc R U . . .
H51B H 0.601284 0.726190 0.389434 0.036 Uiso 1 1 calc R U . . .
C52 C 0.43631(16) 0.61638(14) 0.37427(9) 0.0307(3) Uani 1 1 d . . . . .
H52A H 0.375070 0.569465 0.330502 0.037 Uiso 1 1 calc R U . . .
H52B H 0.397002 0.680647 0.394565 0.037 Uiso 1 1 calc R U . . .
C53 C 0.47207(16) 0.55290(13) 0.42759(9) 0.0277(3) Uani 1 1 d . . . . .
H53A H 0.448736 0.587752 0.472266 0.033 Uiso 1 1 calc R U . . .
H53B H 0.427854 0.476691 0.408176 0.033 Uiso 1 1 calc R U . . .
C54 C 0.61819(15) 0.55767(13) 0.43912(8) 0.0268(3) Uani 1 1 d . . . . .
H54A H 0.663558 0.618146 0.481608 0.032 Uiso 1 1 calc R U . . .
H54B H 0.644618 0.488592 0.444954 0.032 Uiso 1 1 calc R U . . .
O2A O 0.9055(2) 0.4473(4) 0.34232(18) 0.0309(6) Uani 0.886(4) 1 d D . P A 1
C55A C 0.9987(2) 0.4178(2) 0.30195(13) 0.0322(5) Uani 0.886(4) 1 d D U P A 1
H55A H 0.972647 0.430448 0.255565 0.039 Uiso 0.886(4) 1 calc R U P A 1
H55B H 1.007749 0.340032 0.294208 0.039 Uiso 0.886(4) 1 calc R U P A 1
C56A C 1.1241(2) 0.4899(2) 0.34531(12) 0.0359(5) Uani 0.886(4) 1 d D U P A 1
H56A H 1.131920 0.560221 0.335028 0.043 Uiso 0.886(4) 1 calc R U P A 1
H56B H 1.199439 0.453708 0.336604 0.043 Uiso 0.886(4) 1 calc R U P A 1
C57A C 1.11193(19) 0.50555(19) 0.42026(10) 0.0367(5) Uani 0.886(4) 1 d D U P A 1
H57A H 1.166646 0.572931 0.453346 0.044 Uiso 0.886(4) 1 calc R U P A 1
H57B H 1.135054 0.442667 0.436426 0.044 Uiso 0.886(4) 1 calc R U P A 1
C58A C 0.9692(2) 0.5137(3) 0.41276(13) 0.0435(7) Uani 0.886(4) 1 d D U P A 1
H58A H 0.936700 0.486485 0.447807 0.052 Uiso 0.886(4) 1 calc R U P A 1
H58B H 0.954468 0.590135 0.419818 0.052 Uiso 0.886(4) 1 calc R U P A 1
O2B O 0.9073(14) 0.463(2) 0.3559(14) 0.028(4) Uani 0.114(4) 1 d D . P A 2
C55B C 0.9980(17) 0.4020(18) 0.3233(11) 0.042(3) Uani 0.114(4) 1 d D U P A 2
H55C H 0.990948 0.407214 0.275071 0.050 Uiso 0.114(4) 1 calc R U P A 2
H55D H 0.979901 0.324370 0.320268 0.050 Uiso 0.114(4) 1 calc R U P A 2
C56B C 1.1329(13) 0.4523(13) 0.3699(10) 0.038(2) Uani 0.114(4) 1 d D U P A 2
H56C H 1.155171 0.422115 0.409811 0.045 Uiso 0.114(4) 1 calc R U P A 2
H56D H 1.199495 0.441700 0.342617 0.045 Uiso 0.114(4) 1 calc R U P A 2
C57B C 1.1165(14) 0.5701(12) 0.3947(9) 0.041(3) Uani 0.114(4) 1 d D U P A 2
H57C H 1.117689 0.605699 0.357604 0.049 Uiso 0.114(4) 1 calc R U P A 2
H57D H 1.183478 0.611052 0.437801 0.049 Uiso 0.114(4) 1 calc R U P A 2
C58B C 0.9847(17) 0.5589(16) 0.4093(11) 0.039(3) Uani 0.114(4) 1 d D U P A 2
H58C H 0.991840 0.550594 0.456821 0.046 Uiso 0.114(4) 1 calc R U P A 2
H58D H 0.944265 0.624418 0.407477 0.046 Uiso 0.114(4) 1 calc R U P A 2
O3A O 0.46097(16) 0.88727(13) 0.36574(7) 0.0444(4) Uani 0.951(3) 1 d D U P B 1
C59A C 0.3346(3) 0.8584(2) 0.32137(17) 0.0512(7) Uani 0.951(3) 1 d D U P B 1
H59A H 0.270463 0.877850 0.349529 0.061 Uiso 0.951(3) 1 calc R U P B 1
H59B H 0.316479 0.778977 0.297262 0.061 Uiso 0.951(3) 1 calc R U P B 1
C60A C 0.3263(3) 0.9196(2) 0.26796(15) 0.0539(8) Uani 0.951(3) 1 d D U P B 1
H60A H 0.280472 0.982830 0.280625 0.065 Uiso 0.951(3) 1 calc R U P B 1
H60B H 0.280737 0.871668 0.220282 0.065 Uiso 0.951(3) 1 calc R U P B 1
C61A C 0.4691(3) 0.9571(2) 0.27099(12) 0.0466(5) Uani 0.951(3) 1 d D U P B 1
H61A H 0.487759 0.928943 0.224208 0.056 Uiso 0.951(3) 1 calc R U P B 1
H61B H 0.489534 1.037496 0.287125 0.056 Uiso 0.951(3) 1 calc R U P B 1
C62A C 0.5450(2) 0.90875(19) 0.32381(12) 0.0459(5) Uani 0.951(3) 1 d D U P B 1
H62A H 0.572893 0.840603 0.299093 0.055 Uiso 0.951(3) 1 calc R U P B 1
H62B H 0.622534 0.960630 0.353781 0.055 Uiso 0.951(3) 1 calc R U P B 1
O3B O 0.437(3) 0.894(3) 0.2491(16) 0.047(3) Uani 0.049(3) 1 d D U P B 2
C59B C 0.338(6) 0.929(4) 0.284(4) 0.050(3) Uani 0.049(3) 1 d D U P B 2
H59C H 0.261382 0.934707 0.248802 0.060 Uiso 0.049(3) 1 calc R U P B 2
H59D H 0.369115 1.000827 0.319294 0.060 Uiso 0.049(3) 1 calc R U P B 2
C60B C 0.304(7) 0.845(4) 0.318(4) 0.050(3) Uani 0.049(3) 1 d D U P B 2
H60C H 0.209591 0.826438 0.309808 0.059 Uiso 0.049(3) 1 calc R U P B 2
H60D H 0.343408 0.870572 0.369635 0.059 Uiso 0.049(3) 1 calc R U P B 2
C61B C 0.364(4) 0.748(3) 0.280(2) 0.052(4) Uani 0.049(3) 1 d D U P B 2
H61C H 0.386852 0.699855 0.309710 0.063 Uiso 0.049(3) 1 calc R U P B 2
H61D H 0.305582 0.704490 0.234470 0.063 Uiso 0.049(3) 1 calc R U P B 2
C62B C 0.484(3) 0.806(3) 0.270(2) 0.050(3) Uani 0.049(3) 1 d D U P B 2
H62C H 0.553382 0.831690 0.313786 0.060 Uiso 0.049(3) 1 calc R U P B 2
H62D H 0.517812 0.758057 0.232181 0.060 Uiso 0.049(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O2A Na1 O1 98.88(8) . . ?
O1 Na1 O2B 91.8(5) . . ?
O2A Na1 N1 131.70(8) . . ?
O1 Na1 N1 129.32(5) . . ?
O2B Na1 N1 138.8(5) . . ?
O2A Na1 N5 116.92(15) . . ?
O1 Na1 N5 91.11(4) . . ?
O2B Na1 N5 116.9(9) . . ?
N1 Na1 N5 70.97(5) . . ?
O1 Na1 N2B 124.5(4) . . ?
O2B Na1 N2B 105.6(10) . . ?
N1 Na1 N2B 52.3(4) . . ?
N5 Na1 N2B 123.3(4) . . ?
O2A Na1 N3A 91.32(14) . . ?
O1 Na1 N3A 111.96(5) . . ?
N1 Na1 N3A 69.87(5) . . ?
N5 Na1 N3A 140.77(5) . . ?
O2A Na1 P2 153.19(10) . . ?
O1 Na1 P2 104.55(4) . . ?
O2B Na1 P2 158.8(7) . . ?
N1 Na1 P2 28.77(3) . . ?
N5 Na1 P2 50.60(3) . . ?
N2B Na1 P2 76.4(4) . . ?
N3A Na1 P2 91.85(3) . . ?
O2A Na1 P1 108.11(9) . . ?
O1 Na1 P1 145.92(4) . . ?
O2B Na1 P1 114.9(6) . . ?
N1 Na1 P1 27.88(3) . . ?
N5 Na1 P1 94.73(3) . . ?
N2B Na1 P1 30.9(3) . . ?
N3A Na1 P1 48.56(3) . . ?
P2 Na1 P1 56.541(14) . . ?
N1 P1 N2A 116.35(7) . . ?
N1 P1 N2B 85.5(7) . . ?
N1 P1 C1 114.17(7) . . ?
N2A P1 C1 102.81(7) . . ?
N2B P1 C1 130.4(9) . . ?
N1 P1 C7 105.66(7) . . ?
N2A P1 C7 109.77(7) . . ?
N2B P1 C7 109.5(9) . . ?
C1 P1 C7 107.86(7) . . ?
N1 P1 Na1 44.67(5) . . ?
N2A P1 Na1 86.15(5) . . ?
N2B P1 Na1 53.4(8) . . ?
C1 P1 Na1 157.91(5) . . ?
C7 P1 Na1 87.40(5) . . ?
N1 P2 N4 114.30(7) . . ?
N1 P2 C26 111.64(7) . . ?
N4 P2 C26 105.92(7) . . ?
N1 P2 C32 111.57(7) . . ?
N4 P2 C32 107.07(7) . . ?
C26 P2 C32 105.79(7) . . ?
N1 P2 Na1 46.45(5) . . ?
N4 P2 Na1 72.95(5) . . ?
C26 P2 Na1 105.43(5) . . ?
C32 P2 Na1 147.33(5) . . ?
P2 N1 P1 147.06(9) . . ?
P2 N1 Na1 104.79(6) . . ?
P1 N1 Na1 107.44(7) . . ?
C2 C1 C6 119.37(15) . . ?
C2 C1 P1 122.18(12) . . ?
C6 C1 P1 118.17(13) . . ?
C1 C2 C3 120.21(17) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.02(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.26(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.19(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.92(18) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 119.30(14) . . ?
C12 C7 P1 121.10(12) . . ?
C8 C7 P1 119.48(12) . . ?
C9 C8 C7 120.34(15) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.89(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.26(15) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.12(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.08(15) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N3A N2A P1 113.21(11) . . ?
C13A N3A N2A 114.68(13) . . ?
C13A N3A Na1 133.03(11) . . ?
N2A N3A Na1 112.04(9) . . ?
N3A C13A C14A 123.18(15) . . ?
N3A C13A C25A 130.22(15) . . ?
C14A C13A C25A 106.54(13) . . ?
C15A C14A C19A 119.84(16) . . ?
C15A C14A C13A 131.16(16) . . ?
C19A C14A C13A 108.97(15) . . ?
C16A C15A C14A 119.07(16) . . ?
C16A C15A H15A 120.5 . . ?
C14A C15A H15A 120.5 . . ?
C15A C16A C17A 121.01(17) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C18A C17A C16A 120.44(18) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C19A C18A C17A 118.78(17) . . ?
C19A C18A H18A 120.6 . . ?
C17A C18A H18A 120.6 . . ?
C18A C19A C14A 120.82(17) . . ?
C18A C19A C20A 131.39(17) . . ?
C14A C19A C20A 107.77(15) . . ?
C21A C20A C25A 120.75(16) . . ?
C21A C20A C19A 130.35(16) . . ?
C25A C20A C19A 108.89(15) . . ?
C20A C21A C22A 118.69(17) . . ?
C20A C21A H21A 120.7 . . ?
C22A C21A H21A 120.7 . . ?
C21A C22A C23A 120.83(17) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C24A C23A C22A 120.90(17) . . ?
C24A C23A H23A 119.5 . . ?
C22A C23A H23A 119.5 . . ?
C23A C24A C25A 118.94(16) . . ?
C23A C24A H24A 120.5 . . ?
C25A C24A H24A 120.5 . . ?
C24A C25A C20A 119.86(16) . . ?
C24A C25A C13A 132.31(15) . . ?
C20A C25A C13A 107.81(14) . . ?
N3B N2B P1 108.2(15) . . ?
N3B N2B Na1 147.3(17) . . ?
P1 N2B Na1 95.6(8) . . ?
C13B N3B N2B 120.8(18) . . ?
N3B C13B C25B 133.5(18) . . ?
N3B C13B C14B 118.0(17) . . ?
C25B C13B C14B 108.5(14) . . ?
C15B C14B C19B 119.1(17) . . ?
C15B C14B C13B 132.5(18) . . ?
C19B C14B C13B 108.3(14) . . ?
C14B C15B C16B 122(2) . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B H15B 119.2 . . ?
C15B C16B C17B 119(2) . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B H16B 120.6 . . ?
C18B C17B C16B 120(2) . . ?
C18B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C19B C18B C17B 121(2) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C14B 119.3(17) . . ?
C18B C19B C20B 133.6(19) . . ?
C14B C19B C20B 107.0(15) . . ?
C21B C20B C19B 132(2) . . ?
C21B C20B C25B 115.8(18) . . ?
C19B C20B C25B 110.0(15) . . ?
C20B C21B C22B 122(2) . . ?
C20B C21B H21B 118.9 . . ?
C22B C21B H21B 118.9 . . ?
C21B C22B C23B 117(2) . . ?
C21B C22B H22B 121.3 . . ?
C23B C22B H22B 121.3 . . ?
C24B C23B C22B 116(2) . . ?
C24B C23B H23B 122.1 . . ?
C22B C23B H23B 122.1 . . ?
C25B C24B C23B 126(2) . . ?
C25B C24B H24B 117.2 . . ?
C23B C24B H24B 117.2 . . ?
C24B C25B C20B 117.5(17) . . ?
C24B C25B C13B 136.5(18) . . ?
C20B C25B C13B 105.9(14) . . ?
C31 C26 C27 119.42(14) . . ?
C31 C26 P2 120.12(12) . . ?
C27 C26 P2 120.43(12) . . ?
C28 C27 C26 119.87(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.19(16) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.26(15) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.79(15) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.47(15) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 119.62(14) . . ?
C33 C32 P2 121.88(12) . . ?
C37 C32 P2 118.44(12) . . ?
C34 C33 C32 120.14(15) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.05(15) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.16(16) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 120.10(16) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 119.93(15) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
N5 N4 P2 114.45(10) . . ?
C38 N5 N4 116.29(13) . . ?
C38 N5 Na1 133.80(10) . . ?
N4 N5 Na1 99.64(9) . . ?
N5 C38 C50 121.69(14) . . ?
N5 C38 C39 131.33(14) . . ?
C50 C38 C39 106.73(13) . . ?
C40 C39 C44 120.12(15) . . ?
C40 C39 C38 131.97(15) . . ?
C44 C39 C38 107.83(14) . . ?
C39 C40 C41 118.63(16) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 120.85(18) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 121.04(17) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 118.46(17) . . ?
C44 C43 H43 120.8 . . ?
C42 C43 H43 120.8 . . ?
C43 C44 C39 120.89(17) . . ?
C43 C44 C45 130.34(16) . . ?
C39 C44 C45 108.74(14) . . ?
C46 C45 C50 120.84(17) . . ?
C46 C45 C44 130.78(16) . . ?
C50 C45 C44 108.36(14) . . ?
C47 C46 C45 118.54(17) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 120.88(16) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.99(18) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 118.58(16) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C45 120.18(15) . . ?
C49 C50 C38 131.45(15) . . ?
C45 C50 C38 108.33(14) . . ?
C54 O1 C51 104.91(11) . . ?
C54 O1 Na1 123.20(9) . . ?
C51 O1 Na1 121.06(9) . . ?
O1 C51 C52 105.57(13) . . ?
O1 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O1 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.8 . . ?
C51 C52 C53 104.23(13) . . ?
C51 C52 H52A 110.9 . . ?
C53 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C53 C52 H52B 110.9 . . ?
H52A C52 H52B 108.9 . . ?
C54 C53 C52 103.91(13) . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O1 C54 C53 105.38(12) . . ?
O1 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
O1 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C55A O2A C58A 110.11(19) . . ?
C55A O2A Na1 121.9(2) . . ?
C58A O2A Na1 124.36(19) . . ?
O2A C55A C56A 105.55(18) . . ?
O2A C55A H55A 110.6 . . ?
C56A C55A H55A 110.6 . . ?
O2A C55A H55B 110.6 . . ?
C56A C55A H55B 110.6 . . ?
H55A C55A H55B 108.8 . . ?
C55A C56A C57A 102.40(17) . . ?
C55A C56A H56A 111.3 . . ?
C57A C56A H56A 111.3 . . ?
C55A C56A H56B 111.3 . . ?
C57A C56A H56B 111.3 . . ?
H56A C56A H56B 109.2 . . ?
C56A C57A C58A 101.68(17) . . ?
C56A C57A H57A 111.4 . . ?
C58A C57A H57A 111.4 . . ?
C56A C57A H57B 111.4 . . ?
C58A C57A H57B 111.4 . . ?
H57A C57A H57B 109.3 . . ?
O2A C58A C57A 105.72(19) . . ?
O2A C58A H58A 110.6 . . ?
C57A C58A H58A 110.6 . . ?
O2A C58A H58B 110.6 . . ?
C57A C58A H58B 110.6 . . ?
H58A C58A H58B 108.7 . . ?
C58B O2B C55B 105.9(13) . . ?
C58B O2B Na1 129.1(16) . . ?
C55B O2B Na1 118.5(13) . . ?
O2B C55B C56B 106.7(12) . . ?
O2B C55B H55C 110.4 . . ?
C56B C55B H55C 110.4 . . ?
O2B C55B H55D 110.4 . . ?
C56B C55B H55D 110.4 . . ?
H55C C55B H55D 108.6 . . ?
C57B C56B C55B 100.8(12) . . ?
C57B C56B H56C 111.6 . . ?
C55B C56B H56C 111.6 . . ?
C57B C56B H56D 111.6 . . ?
C55B C56B H56D 111.6 . . ?
H56C C56B H56D 109.4 . . ?
C56B C57B C58B 100.4(12) . . ?
C56B C57B H57C 111.7 . . ?
C58B C57B H57C 111.7 . . ?
C56B C57B H57D 111.7 . . ?
C58B C57B H57D 111.7 . . ?
H57C C57B H57D 109.5 . . ?
O2B C58B C57B 107.6(14) . . ?
O2B C58B H58C 110.2 . . ?
C57B C58B H58C 110.2 . . ?
O2B C58B H58D 110.2 . . ?
C57B C58B H58D 110.2 . . ?
H58C C58B H58D 108.5 . . ?
C59A O3A C62A 106.88(18) . . ?
O3A C59A C60A 107.8(2) . . ?
O3A C59A H59A 110.1 . . ?
C60A C59A H59A 110.1 . . ?
O3A C59A H59B 110.1 . . ?
C60A C59A H59B 110.1 . . ?
H59A C59A H59B 108.5 . . ?
C59A C60A C61A 104.1(2) . . ?
C59A C60A H60A 110.9 . . ?
C61A C60A H60A 110.9 . . ?
C59A C60A H60B 110.9 . . ?
C61A C60A H60B 110.9 . . ?
H60A C60A H60B 108.9 . . ?
C62A C61A C60A 103.85(19) . . ?
C62A C61A H61A 111.0 . . ?
C60A C61A H61A 111.0 . . ?
C62A C61A H61B 111.0 . . ?
C60A C61A H61B 111.0 . . ?
H61A C61A H61B 109.0 . . ?
O3A C62A C61A 106.67(19) . . ?
O3A C62A H62A 110.4 . . ?
C61A C62A H62A 110.4 . . ?
O3A C62A H62B 110.4 . . ?
C61A C62A H62B 110.4 . . ?
H62A C62A H62B 108.6 . . ?
C62B O3B C59B 110(2) . . ?
O3B C59B C60B 107.8(19) . . ?
O3B C59B H59C 110.1 . . ?
C60B C59B H59C 110.1 . . ?
O3B C59B H59D 110.2 . . ?
C60B C59B H59D 110.2 . . ?
H59C C59B H59D 108.5 . . ?
C59B C60B C61B 101(2) . . ?
C59B C60B H60C 111.5 . . ?
C61B C60B H60C 111.5 . . ?
C59B C60B H60D 111.5 . . ?
C61B C60B H60D 111.5 . . ?
H60C C60B H60D 109.4 . . ?
C62B C61B C60B 102(2) . . ?
C62B C61B H61C 111.5 . . ?
C60B C61B H61C 111.5 . . ?
C62B C61B H61D 111.5 . . ?
C60B C61B H61D 111.5 . . ?
H61C C61B H61D 109.3 . . ?
O3B C62B C61B 102.0(19) . . ?
O3B C62B H62C 111.4 . . ?
C61B C62B H62C 111.4 . . ?
O3B C62B H62D 111.4 . . ?
C61B C62B H62D 111.4 . . ?
H62C C62B H62D 109.2 . . ?
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
Na1 O2A 2.252(2) . ?
Na1 O1 2.2773(13) . ?
Na1 O2B 2.318(15) . ?
Na1 N1 2.3824(14) . ?
Na1 N5 2.5872(15) . ?
Na1 N2B 2.61(2) . ?
Na1 N3A 2.7770(15) . ?
Na1 P2 3.1785(7) . ?
Na1 P1 3.2328(7) . ?
P1 N1 1.5848(13) . ?
P1 N2A 1.6332(14) . ?
P1 N2B 1.670(15) . ?
P1 C1 1.8036(16) . ?
P1 C7 1.8163(15) . ?
P2 N1 1.5821(13) . ?
P2 N4 1.6327(13) . ?
P2 C26 1.7997(15) . ?
P2 C32 1.8109(15) . ?
C1 C2 1.389(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(2) . ?
C7 C8 1.399(2) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N2A N3A 1.3627(19) . ?
N3A C13A 1.314(2) . ?
C13A C14A 1.468(2) . ?
C13A C25A 1.474(2) . ?
C14A C15A 1.393(2) . ?
C14A C19A 1.411(2) . ?
C15A C16A 1.388(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.396(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.393(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.391(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.467(2) . ?
C20A C21A 1.390(3) . ?
C20A C25A 1.418(2) . ?
C21A C22A 1.392(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.395(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.392(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.394(2) . ?
C24A H24A 0.9500 . ?
N2B N3B 1.347(16) . ?
N3B C13B 1.314(15) . ?
C13B C25B 1.455(16) . ?
C13B C14B 1.462(16) . ?
C14B C15B 1.376(17) . ?
C14B C19B 1.433(17) . ?
C15B C16B 1.397(18) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.404(18) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(18) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.379(17) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.447(17) . ?
C20B C21B 1.379(18) . ?
C20B C25B 1.450(17) . ?
C21B C22B 1.387(19) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.424(19) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.383(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.351(17) . ?
C24B H24B 0.9500 . ?
C26 C31 1.393(2) . ?
C26 C27 1.395(2) . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 C37 1.396(2) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N4 N5 1.3611(18) . ?
N5 C38 1.310(2) . ?
C38 C50 1.471(2) . ?
C38 C39 1.473(2) . ?
C39 C40 1.395(2) . ?
C39 C44 1.415(2) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.464(2) . ?
C45 C46 1.392(2) . ?
C45 C50 1.410(2) . ?
C46 C47 1.390(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(2) . ?
C49 H49 0.9500 . ?
O1 C54 1.4387(18) . ?
O1 C51 1.4401(19) . ?
C51 C52 1.521(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.541(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.528(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O2A C55A 1.434(3) . ?
O2A C58A 1.437(3) . ?
C55A C56A 1.514(3) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.518(3) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A C58A 1.521(3) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
O2B C58B 1.450(17) . ?
O2B C55B 1.458(17) . ?
C55B C56B 1.529(16) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.504(16) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.509(16) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
O3A C59A 1.416(3) . ?
O3A C62A 1.427(3) . ?
C59A C60A 1.506(3) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.551(4) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A C62A 1.517(3) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
O3B C62B 1.418(19) . ?
O3B C59B 1.42(2) . ?
C59B C60B 1.507(19) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.55(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.52(2) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
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
N4 P2 N1 P1 163.02(15) . . . . ?
C26 P2 N1 P1 -76.79(18) . . . . ?
C32 P2 N1 P1 41.36(19) . . . . ?
Na1 P2 N1 P1 -167.8(2) . . . . ?
N4 P2 N1 Na1 -29.18(9) . . . . ?
C26 P2 N1 Na1 91.02(7) . . . . ?
C32 P2 N1 Na1 -150.84(6) . . . . ?
N2A P1 N1 P2 115.06(17) . . . . ?
N2B P1 N1 P2 128.1(9) . . . . ?
C1 P1 N1 P2 -4.5(2) . . . . ?
C7 P1 N1 P2 -122.88(16) . . . . ?
Na1 P1 N1 P2 167.6(2) . . . . ?
N2A P1 N1 Na1 -52.58(9) . . . . ?
N2B P1 N1 Na1 -39.5(9) . . . . ?
C1 P1 N1 Na1 -172.16(7) . . . . ?
C7 P1 N1 Na1 69.48(8) . . . . ?
N1 P1 C1 C2 -88.52(14) . . . . ?
N2A P1 C1 C2 144.54(13) . . . . ?
N2B P1 C1 C2 165.8(10) . . . . ?
C7 P1 C1 C2 28.58(15) . . . . ?
Na1 P1 C1 C2 -103.30(18) . . . . ?
N1 P1 C1 C6 85.27(14) . . . . ?
N2A P1 C1 C6 -41.68(14) . . . . ?
N2B P1 C1 C6 -20.4(10) . . . . ?
C7 P1 C1 C6 -157.64(12) . . . . ?
Na1 P1 C1 C6 70.5(2) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
P1 C1 C2 C3 172.76(13) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C2 C1 C6 C5 1.4(2) . . . . ?
P1 C1 C6 C5 -172.52(13) . . . . ?
N1 P1 C7 C12 15.47(15) . . . . ?
N2A P1 C7 C12 141.67(13) . . . . ?
N2B P1 C7 C12 106.3(8) . . . . ?
C1 P1 C7 C12 -107.02(13) . . . . ?
Na1 P1 C7 C12 56.70(13) . . . . ?
N1 P1 C7 C8 -160.55(12) . . . . ?
N2A P1 C7 C8 -34.35(14) . . . . ?
N2B P1 C7 C8 -69.8(8) . . . . ?
C1 P1 C7 C8 76.96(13) . . . . ?
Na1 P1 C7 C8 -119.31(12) . . . . ?
C12 C7 C8 C9 0.7(2) . . . . ?
P1 C7 C8 C9 176.78(12) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C7 0.3(3) . . . . ?
C8 C7 C12 C11 -0.4(2) . . . . ?
P1 C7 C12 C11 -176.43(13) . . . . ?
N1 P1 N2A N3A 32.21(13) . . . . ?
C1 P1 N2A N3A 157.75(11) . . . . ?
C7 P1 N2A N3A -87.66(12) . . . . ?
Na1 P1 N2A N3A -1.82(10) . . . . ?
P1 N2A N3A C13A 177.27(11) . . . . ?
P1 N2A N3A Na1 2.28(13) . . . . ?
N2A N3A C13A C14A 174.20(14) . . . . ?
Na1 N3A C13A C14A -12.2(2) . . . . ?
N2A N3A C13A C25A -2.7(2) . . . . ?
Na1 N3A C13A C25A 170.97(11) . . . . ?
N3A C13A C14A C15A 1.9(3) . . . . ?
C25A C13A C14A C15A 179.44(17) . . . . ?
N3A C13A C14A C19A -176.33(15) . . . . ?
C25A C13A C14A C19A 1.18(18) . . . . ?
C19A C14A C15A C16A 2.4(3) . . . . ?
C13A C14A C15A C16A -175.71(17) . . . . ?
C14A C15A C16A C17A -1.7(3) . . . . ?
C15A C16A C17A C18A 0.0(3) . . . . ?
C16A C17A C18A C19A 1.0(3) . . . . ?
C17A C18A C19A C14A -0.2(3) . . . . ?
C17A C18A C19A C20A 177.96(19) . . . . ?
C15A C14A C19A C18A -1.5(3) . . . . ?
C13A C14A C19A C18A 177.01(16) . . . . ?
C15A C14A C19A C20A 179.96(16) . . . . ?
C13A C14A C19A C20A -1.55(19) . . . . ?
C18A C19A C20A C21A 3.8(3) . . . . ?
C14A C19A C20A C21A -177.88(18) . . . . ?
C18A C19A C20A C25A -177.00(19) . . . . ?
C14A C19A C20A C25A 1.3(2) . . . . ?
C25A C20A C21A C22A -0.7(3) . . . . ?
C19A C20A C21A C22A 178.45(18) . . . . ?
C20A C21A C22A C23A 0.7(3) . . . . ?
C21A C22A C23A C24A 0.3(3) . . . . ?
C22A C23A C24A C25A -1.2(3) . . . . ?
C23A C24A C25A C20A 1.1(2) . . . . ?
C23A C24A C25A C13A -177.47(17) . . . . ?
C21A C20A C25A C24A -0.2(3) . . . . ?
C19A C20A C25A C24A -179.50(15) . . . . ?
C21A C20A C25A C13A 178.71(16) . . . . ?
C19A C20A C25A C13A -0.61(19) . . . . ?
N3A C13A C25A C24A -4.4(3) . . . . ?
C14A C13A C25A C24A 178.37(17) . . . . ?
N3A C13A C25A C20A 176.93(16) . . . . ?
C14A C13A C25A C20A -0.33(17) . . . . ?
N1 P1 N2B N3B -168.7(19) . . . . ?
C1 P1 N2B N3B -50(2) . . . . ?
C7 P1 N2B N3B 86.2(19) . . . . ?
Na1 P1 N2B N3B 157(2) . . . . ?
N1 P1 N2B Na1 33.9(6) . . . . ?
C1 P1 N2B Na1 152.1(3) . . . . ?
C7 P1 N2B Na1 -71.2(7) . . . . ?
P1 N2B N3B C13B 177(2) . . . . ?
Na1 N2B N3B C13B -48(4) . . . . ?
N2B N3B C13B C25B 10(5) . . . . ?
N2B N3B C13B C14B -174(3) . . . . ?
N3B C13B C14B C15B 0(6) . . . . ?
C25B C13B C14B C15B 178(4) . . . . ?
N3B C13B C14B C19B -177(3) . . . . ?
C25B C13B C14B C19B 1(4) . . . . ?
C19B C14B C15B C16B 0(5) . . . . ?
C13B C14B C15B C16B -177(3) . . . . ?
C14B C15B C16B C17B -1(5) . . . . ?
C15B C16B C17B C18B 1(5) . . . . ?
C16B C17B C18B C19B -1(6) . . . . ?
C17B C18B C19B C14B 0(6) . . . . ?
C17B C18B C19B C20B -179(5) . . . . ?
C15B C14B C19B C18B 0(6) . . . . ?
C13B C14B C19B C18B 178(4) . . . . ?
C15B C14B C19B C20B 180(3) . . . . ?
C13B C14B C19B C20B -3(4) . . . . ?
C18B C19B C20B C21B -16(9) . . . . ?
C14B C19B C20B C21B 165(5) . . . . ?
C18B C19B C20B C25B -177(5) . . . . ?
C14B C19B C20B C25B 4(5) . . . . ?
C19B C20B C21B C22B 175(5) . . . . ?
C25B C20B C21B C22B -25(6) . . . . ?
C20B C21B C22B C23B 28(7) . . . . ?
C21B C22B C23B C24B -18(6) . . . . ?
C22B C23B C24B C25B 10(6) . . . . ?
C23B C24B C25B C20B -8(6) . . . . ?
C23B C24B C25B C13B 176(4) . . . . ?
C21B C20B C25B C24B 14(5) . . . . ?
C19B C20B C25B C24B 179(4) . . . . ?
C21B C20B C25B C13B -168(4) . . . . ?
C19B C20B C25B C13B -4(4) . . . . ?
N3B C13B C25B C24B -4(7) . . . . ?
C14B C13B C25B C24B 179(4) . . . . ?
N3B C13B C25B C20B 179(3) . . . . ?
C14B C13B C25B C20B 2(4) . . . . ?
N1 P2 C26 C31 -178.25(12) . . . . ?
N4 P2 C26 C31 -53.25(14) . . . . ?
C32 P2 C26 C31 60.20(14) . . . . ?
Na1 P2 C26 C31 -129.52(12) . . . . ?
N1 P2 C26 C27 -0.34(16) . . . . ?
N4 P2 C26 C27 124.66(14) . . . . ?
C32 P2 C26 C27 -121.88(14) . . . . ?
Na1 P2 C26 C27 48.40(14) . . . . ?
C31 C26 C27 C28 0.1(3) . . . . ?
P2 C26 C27 C28 -177.85(14) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C26 0.0(2) . . . . ?
C27 C26 C31 C30 0.0(2) . . . . ?
P2 C26 C31 C30 177.94(12) . . . . ?
N1 P2 C32 C33 -79.68(14) . . . . ?
N4 P2 C32 C33 154.57(12) . . . . ?
C26 P2 C32 C33 41.92(14) . . . . ?
Na1 P2 C32 C33 -120.54(12) . . . . ?
N1 P2 C32 C37 97.46(13) . . . . ?
N4 P2 C32 C37 -28.29(14) . . . . ?
C26 P2 C32 C37 -140.94(12) . . . . ?
Na1 P2 C32 C37 56.60(17) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
P2 C32 C33 C34 176.70(12) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C36 C37 C32 -0.7(3) . . . . ?
C33 C32 C37 C36 0.6(2) . . . . ?
P2 C32 C37 C36 -176.60(13) . . . . ?
N1 P2 N4 N5 -19.42(13) . . . . ?
C26 P2 N4 N5 -142.76(11) . . . . ?
C32 P2 N4 N5 104.68(11) . . . . ?
Na1 P2 N4 N5 -41.11(10) . . . . ?
P2 N4 N5 C38 -158.33(11) . . . . ?
P2 N4 N5 Na1 51.56(10) . . . . ?
N4 N5 C38 C50 -179.79(13) . . . . ?
Na1 N5 C38 C50 -42.7(2) . . . . ?
N4 N5 C38 C39 6.8(2) . . . . ?
Na1 N5 C38 C39 143.91(13) . . . . ?
N5 C38 C39 C40 -3.5(3) . . . . ?
C50 C38 C39 C40 -177.66(16) . . . . ?
N5 C38 C39 C44 173.23(16) . . . . ?
C50 C38 C39 C44 -0.91(16) . . . . ?
C44 C39 C40 C41 0.0(2) . . . . ?
C38 C39 C40 C41 176.44(16) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C43 C44 C39 0.2(2) . . . . ?
C42 C43 C44 C45 -177.80(16) . . . . ?
C40 C39 C44 C43 -0.3(2) . . . . ?
C38 C39 C44 C43 -177.52(14) . . . . ?
C40 C39 C44 C45 178.09(14) . . . . ?
C38 C39 C44 C45 0.88(17) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
C39 C44 C45 C46 -178.57(17) . . . . ?
C43 C44 C45 C50 177.69(16) . . . . ?
C39 C44 C45 C50 -0.51(18) . . . . ?
C50 C45 C46 C47 0.2(3) . . . . ?
C44 C45 C46 C47 178.01(17) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C50 0.6(3) . . . . ?
C48 C49 C50 C45 -0.8(2) . . . . ?
C48 C49 C50 C38 -177.96(16) . . . . ?
C46 C45 C50 C49 0.5(2) . . . . ?
C44 C45 C50 C49 -177.81(14) . . . . ?
C46 C45 C50 C38 178.22(15) . . . . ?
C44 C45 C50 C38 -0.07(17) . . . . ?
N5 C38 C50 C49 3.2(3) . . . . ?
C39 C38 C50 C49 177.99(16) . . . . ?
N5 C38 C50 C45 -174.23(14) . . . . ?
C39 C38 C50 C45 0.60(17) . . . . ?
C54 O1 C51 C52 -39.17(16) . . . . ?
Na1 O1 C51 C52 106.11(12) . . . . ?
O1 C51 C52 C53 23.09(17) . . . . ?
C51 C52 C53 C54 0.40(17) . . . . ?
C51 O1 C54 C53 39.37(15) . . . . ?
Na1 O1 C54 C53 -104.95(12) . . . . ?
C52 C53 C54 O1 -23.78(16) . . . . ?
C58A O2A C55A C56A -12.6(4) . . . . ?
Na1 O2A C55A C56A 146.9(3) . . . . ?
O2A C55A C56A C57A 31.6(3) . . . . ?
C55A C56A C57A C58A -37.5(2) . . . . ?
C55A O2A C58A C57A -11.8(5) . . . . ?
Na1 O2A C58A C57A -170.6(3) . . . . ?
C56A C57A C58A O2A 30.9(4) . . . . ?
C58B O2B C55B C56B 12(3) . . . . ?
Na1 O2B C55B C56B 166.2(18) . . . . ?
O2B C55B C56B C57B -34(3) . . . . ?
C55B C56B C57B C58B 41.7(18) . . . . ?
C55B O2B C58B C57B 16(3) . . . . ?
Na1 O2B C58B C57B -135(2) . . . . ?
C56B C57B C58B O2B -37(2) . . . . ?
C62A O3A C59A C60A -31.7(3) . . . . ?
O3A C59A C60A C61A 17.2(3) . . . . ?
C59A C60A C61A C62A 2.5(3) . . . . ?
C59A O3A C62A C61A 33.2(2) . . . . ?
C60A C61A C62A O3A -21.2(2) . . . . ?
C62B O3B C59B C60B -10(7) . . . . ?
O3B C59B C60B C61B -16(7) . . . . ?
C59B C60B C61B C62B 35(6) . . . . ?
C59B O3B C62B C61B 33(5) . . . . ?
C60B C61B C62B O3B -42(4) . . . . ?
