#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:21:21 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574153.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_1574153
loop_
_publ_author_name
'Nasrullah, Ayu Afiqah'
'Zander, Edgar'
'Dankert, Fabian'
'Petrov, Andrey'
'Surkau, Jonas'
'Baráth, Eszter'
'Hering-Junghans, Christian'
_publ_section_title
;
 Coordination isomerism in dioxophosphorane cyanides
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6909
_journal_page_last               6917
_journal_paper_doi               10.1039/D4SC07636B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C41 H57 N Na O7 P, 2(C7 H8)'
_chemical_formula_sum            'C55 H73 N Na O7 P'
_chemical_formula_weight         914.10
_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
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.40(3)
_cell_angle_beta                 107.37(3)
_cell_angle_gamma                91.81(3)
_cell_formula_units_Z            2
_cell_length_a                   12.760(3)
_cell_length_b                   12.763(3)
_cell_length_c                   16.898(3)
_cell_measurement_reflns_used    44016
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      1.60
_cell_measurement_theta_min      29.60
_cell_volume                     2621.3(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.388
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14197
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0436
_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)+(0.0768P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9792
_reflns_number_total             14197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07636b3.cif
_cod_data_source_block           ks1605-cn_DippTerPO2_CN_NC_Na_15-c-5_cmpd4O2
_cod_depositor_comments
'Adding full bibliography for 1574150--1574157.cif.'
_cod_original_cell_volume        2621.4(10)
_cod_database_code               1574153
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.947
_olex2_refinement_description
;
1. Shared sites
{N1, C31A}
{N1A, C31}
2. Others
 Fixed Uiso: H3(0.041) H4(0.043) H5(0.039) H9(0.051) H10(0.055) H11(0.051)
 H13(0.05) H14A(0.101) H14B(0.101) H14C(0.101) H15A(0.095) H15B(0.095)
 H15C(0.095) H16(0.047) H17A(0.072) H17B(0.072) H17C(0.072) H18A(0.072)
 H18B(0.072) H18C(0.072) H21(0.048) H22(0.053) H23(0.052) H25(0.049) H26A(0.08)
 H26B(0.08) H26C(0.08) H27A(0.134) H27B(0.134) H27C(0.134) H28(0.054)
 H29A(0.094) H29B(0.094) H29C(0.094) H30A(0.084) H30B(0.084) H30C(0.084)
 H32A(0.078) H32B(0.078) H33A(0.079) H33B(0.079) H34A(0.094) H34B(0.094)
 H35A(0.096) H35B(0.096) H36A(0.084) H36B(0.084) H37A(0.068) H37B(0.068)
 H38A(0.054) H38B(0.054) H39A(0.052) H39B(0.052) H40A(0.077) H40B(0.077)
 H41A(0.083) H41B(0.083) H32C(0.078) H32D(0.078) H33C(0.084) H33D(0.084)
 H34C(0.065) H34D(0.065) H35C(0.061) H35D(0.061) H36C(0.061) H36D(0.061)
 H37C(0.061) H37D(0.061) H38C(0.078) H38D(0.078) H39C(0.079) H39D(0.079)
 H40C(0.094) H40D(0.094) H41C(0.096) H41D(0.096) H51(0.07) H52(0.07) H53(0.07)
 H54(0.067) H55(0.066) H56A(0.133) H56B(0.133) H56C(0.133) H61A(0.075)
 H62A(0.08) H63A(0.076) H64A(0.067) H65A(0.068) H66A(0.129) H66B(0.129)
 H66C(0.129) H61B(0.063) H62B(0.08) H63B(0.082) H64B(0.069) H65B(0.053)
 H66D(0.131) H66E(0.131) H66F(0.131)
 Fixed X: H3(0.640948) H4(0.522165) H5(0.456041) H9(0.983624) H10(0.928305)
 H11(0.742735) H13(0.802365) H14A(1.001893) H14B(0.955216) H14C(0.890358)
 H15A(0.889208) H15B(0.956578) H15C(1.000505) H16(0.52127) H17A(0.541217)
 H17B(0.447138) H17C(0.566328) H18A(0.571694) H18B(0.455068) H18C(0.55929)
 H21(0.580014) H22(0.393493) H23(0.266811) H25(0.703841) H26A(0.751833)
 H26B(0.833603) H26C(0.72795) H27A(0.68992) H27B(0.807188) H27C(0.71052)
 H28(0.327606) H29A(0.166694) H29B(0.166903) H29C(0.257439) H30A(0.178318)
 H30B(0.273337) H30C(0.175091) H32A(0.599873) H32B(0.642568) H33A(0.611835)
 H33B(0.498818) H34A(0.447943) H34B(0.461685) H35A(0.625464) H35B(0.541146)
 H36A(0.688213) H36B(0.762584) H37A(0.863737) H37B(0.775488) H38A(0.881909)
 H38B(0.9872) H39A(1.017913) H39B(1.027813) H40A(0.953875) H40B(0.948327)
 H41A(0.815421) H41B(0.763044) H32C(0.874668) H32D(0.968684) H33C(1.017261)
 H33D(1.02877) H34C(0.9859) H34D(0.97589) H35C(0.8601) H35D(0.79719)
 H36C(0.635666) H36D(0.689678) H37C(0.640705) H37D(0.535671) H38C(0.445463)
 H38D(0.464003) H39C(0.626727) H39D(0.527864) H40C(0.660801) H40D(0.742809)
 H41C(0.829441) H41D(0.740475) H51(0.105073) H52(0.260964) H53(0.246461)
 H54(0.073048) H55(-0.082403) H56A(-0.085713) H56B(-0.154911) H56C(-0.146264)
 H61A(0.282691) H62A(0.302824) H63A(0.246096) H64A(0.169492) H65A(0.146446)
 H66A(0.222867) H66B(0.116489) H66C(0.235054) H61B(0.183105) H62B(0.142548)
 H63B(0.169944) H64B(0.240308) H65B(0.272379) H66D(0.285654) H66E(0.314484)
 H66F(0.19127)
 Fixed Y: H3(0.822527) H4(0.699527) H5(0.553274) H9(0.884604) H10(1.046726)
 H11(1.078728) H13(0.666678) H14A(0.767308) H14B(0.653637) H14C(0.755754)
 H15A(0.646894) H15B(0.589639) H15C(0.701248) H16(0.887879) H17A(0.999167)
 H17B(1.039673) H17C(1.098033) H18A(1.067582) H18B(1.004591) H18C(0.949961)
 H21(0.254109) H22(0.209556) H23(0.338996) H25(0.509004) H26A(0.305732)
 H26B(0.407636) H26C(0.402007) H27A(0.430274) H27B(0.406895) H27C(0.317517)
 H28(0.610997) H29A(0.452994) H29B(0.574935) H29C(0.50224) H30A(0.486036)
 H30B(0.562527) H30C(0.610154) H32A(0.503396) H32B(0.467211) H33A(0.647226)
 H33B(0.584936) H34A(0.801992) H34B(0.763334) H35A(0.855063) H35B(0.934065)
 H36A(1.030716) H36B(0.967001) H37A(1.015267) H37B(0.949321) H38A(0.822506)
 H38B(0.88467) H39A(0.734646) H39B(0.707723) H40A(0.513444) H40B(0.58055)
 H41A(0.442936) H41B(0.486133) H32C(0.850126) H32D(0.91682) H33C(0.764238)
 H33D(0.748272) H34C(0.544178) H34D(0.592784) H35C(0.439356) H35D(0.490882)
 H36C(0.474758) H36D(0.435569) H37C(0.600962) H37D(0.526006) H38C(0.745593)
 H38D(0.697492) H39C(0.802364) H39D(0.876619) H40C(1.011635) H40D(0.94128)
 H41C(1.015401) H41D(0.952319) H51(0.77697) H52(0.782525) H53(0.770312)
 H54(0.74983) H55(0.742467) H56A(0.759513) H56B(0.809007) H56C(0.684433)
 H61A(0.81569) H62A(0.765335) H63A(0.872606) H64A(1.03023) H65A(1.081114)
 H66A(0.930368) H66B(0.991928) H66C(1.051522) H61B(1.018925) H62B(1.130425)
 H63B(1.083143) H64B(0.925321) H65B(0.804669) H66D(0.761973) H66E(0.860803)
 H66F(0.811712)
 Fixed Z: H3(1.011474) H4(1.042079) H5(0.951967) H9(0.938943) H10(0.888411)
 H11(0.837381) H13(0.948606) H14A(1.052566) H14B(1.065754) H14C(1.077023)
 H15A(0.845551) H15B(0.926391) H15C(0.906368) H16(0.818853) H17A(0.937104)
 H17B(0.860199) H17C(0.889324) H18A(0.739222) H18B(0.714655) H18C(0.699787)
 H21(0.796431) H22(0.745512) H23(0.734585) H25(0.863424) H26A(0.810689)
 H26B(0.831502) H26C(0.751087) H27A(0.981977) H27B(0.970553) H27C(0.945752)
 H28(0.797178) H29A(0.802853) H29B(0.829168) H29C(0.884323) H30A(0.664629)
 H30B(0.652238) H30C(0.680882) H32A(0.525875) H32B(0.448946) H33A(0.399189)
 H33B(0.395935) H34A(0.482503) H34B(0.395062) H35A(0.421927) H35B(0.443697)
 H36A(0.561217) H36B(0.516419) H37A(0.65578) H37B(0.687315) H38A(0.750982)
 H38B(0.739328) H39A(0.660116) H39B(0.754111) H40A(0.667338) H40B(0.588127)
 H41A(0.552078) H41B(0.621789) H32C(0.747729) H32D(0.723212) H33C(0.66319)
 H33D(0.759065) H34C(0.700769) H34D(0.612756) H35C(0.593096) H35D(0.653459)
 H36C(0.545304) H36D(0.47527) H37C(0.409987) H37D(0.406974) H38C(0.473255)
 H38D(0.389675) H39C(0.414087) H39D(0.415376) H40C(0.523868) H40D(0.49055)
 H41C(0.626842) H41D(0.658754) H51(0.530664) H52(0.48826) H53(0.347413)
 H54(0.249159) H55(0.292164) H56A(0.504158) H56B(0.420016) H56C(0.42424)
 H61A(0.75439) H62A(0.887362) H63A(0.979872) H64A(0.938411) H65A(0.80534)
 H66A(0.647524) H66B(0.650085) H66C(0.678738) H61B(0.917956) H62B(0.813446)
 H63B(0.686746) H64B(0.669287) H65B(0.770516) H66D(0.910062) H66E(0.975522)
 H66F(0.942296)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.38591(12) 0.74838(13) 0.64422(9) 0.0577(4) Uani 0.492(15) 1 d . . P A 3
C31 C 0.46710(10) 0.71481(10) 0.68302(7) 0.0412(3) Uani 0.492(15) 1 d . . P A 3
O1 O 0.67577(8) 0.75594(8) 0.72611(5) 0.0435(2) Uani 1 1 d . . . . .
O2 O 0.60520(8) 0.56457(7) 0.69946(5) 0.0412(2) Uani 1 1 d . . . . .
Na1 Na 0.71547(4) 0.71843(4) 0.60688(3) 0.04075(13) Uani 1 1 d . . . . .
P1 P 0.60116(2) 0.67015(2) 0.73595(2) 0.03014(8) Uani 1 1 d . . . . .
C1 C 0.59022(8) 0.67149(8) 0.84077(7) 0.0269(2) Uani 1 1 d . . . . .
C2 C 0.63567(9) 0.75662(9) 0.89833(7) 0.0293(2) Uani 1 1 d . . . . .
C3 C 0.61038(10) 0.76501(10) 0.97311(7) 0.0344(3) Uani 1 1 d . . . . .
H3 H 0.640948 0.822527 1.011474 0.041 Uiso 1 1 calc R U . . .
C4 C 0.54178(10) 0.69120(10) 0.99227(8) 0.0361(3) Uani 1 1 d . . . . .
H4 H 0.522165 0.699527 1.042079 0.043 Uiso 1 1 calc R U . . .
C5 C 0.50189(9) 0.60495(9) 0.93811(7) 0.0322(2) Uani 1 1 d . . . . .
H5 H 0.456041 0.553274 0.951967 0.039 Uiso 1 1 calc R U . . .
C6 C 0.52724(9) 0.59186(9) 0.86366(7) 0.0283(2) Uani 1 1 d . . . . .
C7 C 0.71837(9) 0.83784(9) 0.88913(7) 0.0316(2) Uani 1 1 d . . . . .
C8 C 0.83053(10) 0.81797(10) 0.91993(8) 0.0361(3) Uani 1 1 d . . . . .
C9 C 0.90747(11) 0.89706(11) 0.91867(8) 0.0426(3) Uani 1 1 d . . . . .
H9 H 0.983624 0.884604 0.938943 0.051 Uiso 1 1 calc R U . . .
C10 C 0.87474(12) 0.99331(11) 0.88841(9) 0.0460(3) Uani 1 1 d . . . . .
H10 H 0.928305 1.046726 0.888411 0.055 Uiso 1 1 calc R U . . .
C11 C 0.76443(11) 1.01220(10) 0.85815(9) 0.0427(3) Uani 1 1 d . . . . .
H11 H 0.742735 1.078728 0.837381 0.051 Uiso 1 1 calc R U . . .
C12 C 0.68424(10) 0.93502(9) 0.85761(7) 0.0351(3) Uani 1 1 d . . . . .
C13 C 0.86935(10) 0.71245(11) 0.95367(9) 0.0417(3) Uani 1 1 d . . . . .
H13 H 0.802365 0.666678 0.948606 0.050 Uiso 1 1 calc R U . . .
C14 C 0.93508(16) 0.72325(14) 1.04546(11) 0.0672(5) Uani 1 1 d . . . . .
H14A H 1.001893 0.767308 1.052566 0.101 Uiso 1 1 calc R U . . .
H14B H 0.955216 0.653637 1.065754 0.101 Uiso 1 1 calc R U . . .
H14C H 0.890358 0.755754 1.077023 0.101 Uiso 1 1 calc R U . . .
C15 C 0.93472(15) 0.65770(14) 0.90354(12) 0.0634(4) Uani 1 1 d . . . . .
H15A H 0.889208 0.646894 0.845551 0.095 Uiso 1 1 calc R U . . .
H15B H 0.956578 0.589639 0.926391 0.095 Uiso 1 1 calc R U . . .
H15C H 1.000505 0.701248 0.906368 0.095 Uiso 1 1 calc R U . . .
C16 C 0.56339(11) 0.95644(10) 0.82357(8) 0.0388(3) Uani 1 1 d . . . . .
H16 H 0.521270 0.887879 0.818853 0.047 Uiso 1 1 calc R U . . .
C17 C 0.52617(12) 1.02994(11) 0.88289(9) 0.0479(3) Uani 1 1 d . . . . .
H17A H 0.541217 0.999167 0.937104 0.072 Uiso 1 1 calc R U . . .
H17B H 0.447138 1.039673 0.860199 0.072 Uiso 1 1 calc R U . . .
H17C H 0.566328 1.098033 0.889324 0.072 Uiso 1 1 calc R U . . .
C18 C 0.53479(12) 0.99842(11) 0.73647(9) 0.0479(3) Uani 1 1 d . . . . .
H18A H 0.571694 1.067582 0.739222 0.072 Uiso 1 1 calc R U . . .
H18B H 0.455068 1.004591 0.714655 0.072 Uiso 1 1 calc R U . . .
H18C H 0.559290 0.949961 0.699787 0.072 Uiso 1 1 calc R U . . .
C19 C 0.48937(9) 0.48683(9) 0.81821(7) 0.0303(2) Uani 1 1 d . . . . .
C20 C 0.56662(10) 0.40895(9) 0.82213(8) 0.0337(2) Uani 1 1 d . . . . .
C21 C 0.52846(11) 0.30688(10) 0.79407(8) 0.0402(3) Uani 1 1 d . . . . .
H21 H 0.580014 0.254109 0.796431 0.048 Uiso 1 1 calc R U . . .
C22 C 0.41790(12) 0.28022(10) 0.76294(9) 0.0444(3) Uani 1 1 d . . . . .
H22 H 0.393493 0.209556 0.745512 0.053 Uiso 1 1 calc R U . . .
C23 C 0.34305(11) 0.35710(11) 0.75731(9) 0.0435(3) Uani 1 1 d . . . . .
H23 H 0.266811 0.338996 0.734585 0.052 Uiso 1 1 calc R U . . .
C24 C 0.37659(10) 0.46060(10) 0.78416(8) 0.0368(3) Uani 1 1 d . . . . .
C25 C 0.68944(10) 0.43122(11) 0.85988(9) 0.0408(3) Uani 1 1 d . . . . .
H25 H 0.703841 0.509004 0.863424 0.049 Uiso 1 1 calc R U . . .
C26 C 0.75666(12) 0.38232(13) 0.80876(10) 0.0532(4) Uani 1 1 d . . . . .
H26A H 0.751833 0.305732 0.810689 0.080 Uiso 1 1 calc R U . . .
H26B H 0.833603 0.407636 0.831502 0.080 Uiso 1 1 calc R U . . .
H26C H 0.727950 0.402007 0.751087 0.080 Uiso 1 1 calc R U . . .
C27 C 0.72765(14) 0.3931(2) 0.94727(11) 0.0895(8) Uani 1 1 d . . . . .
H27A H 0.689920 0.430274 0.981977 0.134 Uiso 1 1 calc R U . . .
H27B H 0.807188 0.406895 0.970553 0.134 Uiso 1 1 calc R U . . .
H27C H 0.710520 0.317517 0.945752 0.134 Uiso 1 1 calc R U . . .
C28 C 0.28930(10) 0.54135(11) 0.77578(9) 0.0450(3) Uani 1 1 d . . . . .
H28 H 0.327606 0.610997 0.797178 0.054 Uiso 1 1 calc R U . . .
C29 C 0.21328(12) 0.51557(16) 0.82768(11) 0.0628(5) Uani 1 1 d . . . . .
H29A H 0.166694 0.452994 0.802853 0.094 Uiso 1 1 calc R U . . .
H29B H 0.166903 0.574935 0.829168 0.094 Uiso 1 1 calc R U . . .
H29C H 0.257439 0.502240 0.884323 0.094 Uiso 1 1 calc R U . . .
C30 C 0.22312(12) 0.55086(14) 0.68533(11) 0.0560(4) Uani 1 1 d . . . . .
H30A H 0.178318 0.486036 0.664629 0.084 Uiso 1 1 calc R U . . .
H30B H 0.273337 0.562527 0.652238 0.084 Uiso 1 1 calc R U . . .
H30C H 0.175091 0.610154 0.680882 0.084 Uiso 1 1 calc R U . . .
O3A O 0.7411(6) 0.5746(6) 0.5270(5) 0.0570(14) Uani 0.422(8) 1 d . U P B 1
O4A O 0.5531(6) 0.6877(6) 0.4906(4) 0.0644(15) Uani 0.422(8) 1 d . U P B 1
O5A O 0.6465(6) 0.8799(7) 0.5402(6) 0.0643(17) Uani 0.422(8) 1 d . U P B 1
O6A O 0.8608(5) 0.8633(6) 0.6326(5) 0.0421(13) Uani 0.422(8) 1 d . U P B 1
O7A O 0.8888(7) 0.6541(7) 0.6719(7) 0.0513(15) Uani 0.422(8) 1 d . U P B 1
C32A C 0.6363(6) 0.5279(7) 0.4854(5) 0.0649(17) Uani 0.422(8) 1 d . U P B 1
H32A H 0.599873 0.503396 0.525875 0.078 Uiso 0.422(8) 1 calc R U P B 1
H32B H 0.642568 0.467211 0.448946 0.078 Uiso 0.422(8) 1 calc R U P B 1
C33A C 0.5699(6) 0.6146(7) 0.4332(4) 0.0660(16) Uani 0.422(8) 1 d . U P B 1
H33A H 0.611835 0.647226 0.399189 0.079 Uiso 0.422(8) 1 calc R U P B 1
H33B H 0.498818 0.584936 0.395935 0.079 Uiso 0.422(8) 1 calc R U P B 1
C34A C 0.5021(6) 0.7805(7) 0.4542(5) 0.0782(18) Uani 0.422(8) 1 d . U P B 1
H34A H 0.447943 0.801992 0.482503 0.094 Uiso 0.422(8) 1 calc R U P B 1
H34B H 0.461685 0.763334 0.395062 0.094 Uiso 0.422(8) 1 calc R U P B 1
C35A C 0.5807(6) 0.8690(7) 0.4597(5) 0.0803(19) Uani 0.422(8) 1 d . U P B 1
H35A H 0.625464 0.855063 0.421927 0.096 Uiso 0.422(8) 1 calc R U P B 1
H35B H 0.541146 0.934065 0.443697 0.096 Uiso 0.422(8) 1 calc R U P B 1
C36A C 0.7256(6) 0.9641(7) 0.5602(6) 0.0704(19) Uani 0.422(8) 1 d . U P B 1
H36A H 0.688213 1.030716 0.561217 0.084 Uiso 0.422(8) 1 calc R U P B 1
H36B H 0.762584 0.967001 0.516419 0.084 Uiso 0.422(8) 1 calc R U P B 1
C37A C 0.8103(6) 0.9543(7) 0.6425(5) 0.0565(14) Uani 0.422(8) 1 d . U P B 1
H37A H 0.863737 1.015267 0.655780 0.068 Uiso 0.422(8) 1 calc R U P B 1
H37B H 0.775488 0.949321 0.687315 0.068 Uiso 0.422(8) 1 calc R U P B 1
C38A C 0.9280(7) 0.8307(7) 0.7136(8) 0.0451(15) Uani 0.422(8) 1 d . U P B 1
H38A H 0.881909 0.822506 0.750982 0.054 Uiso 0.422(8) 1 calc R U P B 1
H38B H 0.987200 0.884670 0.739328 0.054 Uiso 0.422(8) 1 calc R U P B 1
C39A C 0.9768(6) 0.7285(6) 0.7011(6) 0.0437(14) Uani 0.422(8) 1 d . U P B 1
H39A H 1.017913 0.734646 0.660116 0.052 Uiso 0.422(8) 1 calc R U P B 1
H39B H 1.027813 0.707723 0.754111 0.052 Uiso 0.422(8) 1 calc R U P B 1
C40A C 0.9082(7) 0.5609(6) 0.6276(6) 0.0642(16) Uani 0.422(8) 1 d . U P B 1
H40A H 0.953875 0.513444 0.667338 0.077 Uiso 0.422(8) 1 calc R U P B 1
H40B H 0.948327 0.580550 0.588127 0.077 Uiso 0.422(8) 1 calc R U P B 1
C41A C 0.8028(7) 0.5070(6) 0.5824(6) 0.0688(16) Uani 0.422(8) 1 d . U P B 1
H41A H 0.815421 0.442936 0.552078 0.083 Uiso 0.422(8) 1 calc R U P B 1
H41B H 0.763044 0.486133 0.621789 0.083 Uiso 0.422(8) 1 calc R U P B 1
O3B O 0.8474(5) 0.8601(5) 0.6273(4) 0.0710(15) Uani 0.578(8) 1 d . U P B 2
O4B O 0.8980(6) 0.6711(6) 0.6802(5) 0.0587(14) Uani 0.578(8) 1 d . U P B 2
O5B O 0.7695(4) 0.5586(4) 0.5457(3) 0.0419(7) Uani 0.578(8) 1 d . U P B 2
O6B O 0.5647(4) 0.6443(4) 0.4926(3) 0.0546(9) Uani 0.578(8) 1 d . U P B 2
O7B O 0.6297(6) 0.8549(5) 0.5259(4) 0.0767(15) Uani 0.578(8) 1 d . U P B 2
C32B C 0.9169(7) 0.8547(6) 0.7074(6) 0.0650(17) Uani 0.578(8) 1 d . U P B 2
H32C H 0.874668 0.850126 0.747729 0.078 Uiso 0.578(8) 1 calc R U P B 2
H32D H 0.968684 0.916820 0.723212 0.078 Uiso 0.578(8) 1 calc R U P B 2
C33B C 0.9758(6) 0.7585(6) 0.7040(5) 0.0696(18) Uani 0.578(8) 1 d . U P B 2
H33C H 1.017261 0.764238 0.663190 0.084 Uiso 0.578(8) 1 calc R U P B 2
H33D H 1.028770 0.748272 0.759065 0.084 Uiso 0.578(8) 1 calc R U P B 2
C34B C 0.9356(4) 0.5776(5) 0.6531(3) 0.0538(11) Uani 0.578(8) 1 d . U P B 2
H34C H 0.985900 0.544178 0.700769 0.065 Uiso 0.578(8) 1 calc R U P B 2
H34D H 0.975890 0.592784 0.612756 0.065 Uiso 0.578(8) 1 calc R U P B 2
C35B C 0.8374(4) 0.5064(4) 0.6131(3) 0.0505(9) Uani 0.578(8) 1 d . U P B 2
H35C H 0.860100 0.439356 0.593096 0.061 Uiso 0.578(8) 1 calc R U P B 2
H35D H 0.797190 0.490882 0.653459 0.061 Uiso 0.578(8) 1 calc R U P B 2
C36B C 0.6725(4) 0.4983(3) 0.5048(3) 0.0508(9) Uani 0.578(8) 1 d . U P B 2
H36C H 0.635666 0.474758 0.545304 0.061 Uiso 0.578(8) 1 calc R U P B 2
H36D H 0.689678 0.435569 0.475270 0.061 Uiso 0.578(8) 1 calc R U P B 2
C37B C 0.5997(3) 0.5674(4) 0.4442(3) 0.0510(10) Uani 0.578(8) 1 d . U P B 2
H37C H 0.640705 0.600962 0.409987 0.061 Uiso 0.578(8) 1 calc R U P B 2
H37D H 0.535671 0.526006 0.406974 0.061 Uiso 0.578(8) 1 calc R U P B 2
C38B C 0.5021(4) 0.7250(5) 0.4471(3) 0.0650(11) Uani 0.578(8) 1 d . U P B 2
H38C H 0.445463 0.745593 0.473255 0.078 Uiso 0.578(8) 1 calc R U P B 2
H38D H 0.464003 0.697492 0.389675 0.078 Uiso 0.578(8) 1 calc R U P B 2
C39B C 0.5737(4) 0.8205(5) 0.4444(3) 0.0656(12) Uani 0.578(8) 1 d . U P B 2
H39C H 0.626727 0.802364 0.414087 0.079 Uiso 0.578(8) 1 calc R U P B 2
H39D H 0.527864 0.876619 0.415376 0.079 Uiso 0.578(8) 1 calc R U P B 2
C40B C 0.7031(7) 0.9472(5) 0.5326(4) 0.0786(15) Uani 0.578(8) 1 d . U P B 2
H40C H 0.660801 1.011635 0.523868 0.094 Uiso 0.578(8) 1 calc R U P B 2
H40D H 0.742809 0.941280 0.490550 0.094 Uiso 0.578(8) 1 calc R U P B 2
C41B C 0.7814(7) 0.9508(6) 0.6173(4) 0.0802(16) Uani 0.578(8) 1 d . U P B 2
H41C H 0.829441 1.015401 0.626842 0.096 Uiso 0.578(8) 1 calc R U P B 2
H41D H 0.740475 0.952319 0.658754 0.096 Uiso 0.578(8) 1 calc R U P B 2
C50 C -0.00646(14) 0.75871(13) 0.41566(10) 0.0566(4) Uani 1 1 d . . . . .
C51 C 0.09802(15) 0.77103(12) 0.47306(10) 0.0582(4) Uani 1 1 d . . . . .
H51 H 0.105073 0.776970 0.530664 0.070 Uiso 1 1 calc R U . . .
C52 C 0.19059(14) 0.77474(12) 0.44804(11) 0.0579(4) Uani 1 1 d . . . . .
H52 H 0.260964 0.782525 0.488260 0.070 Uiso 1 1 calc R U . . .
C53 C 0.18217(14) 0.76722(13) 0.36474(11) 0.0582(4) Uani 1 1 d . . . . .
H53 H 0.246461 0.770312 0.347413 0.070 Uiso 1 1 calc R U . . .
C54 C 0.07976(13) 0.75518(13) 0.30672(10) 0.0554(4) Uani 1 1 d . . . . .
H54 H 0.073048 0.749830 0.249159 0.067 Uiso 1 1 calc R U . . .
C55 C -0.01228(13) 0.75098(13) 0.33264(10) 0.0554(4) Uani 1 1 d . . . . .
H55 H -0.082403 0.742467 0.292164 0.066 Uiso 1 1 calc R U . . .
C56 C -0.10696(18) 0.7524(2) 0.44340(13) 0.0885(7) Uani 1 1 d . . . . .
H56A H -0.085713 0.759513 0.504158 0.133 Uiso 1 1 calc R U . . .
H56B H -0.154911 0.809007 0.420016 0.133 Uiso 1 1 calc R U . . .
H56C H -0.146264 0.684433 0.424240 0.133 Uiso 1 1 calc R U . . .
C60A C 0.21079(17) 0.95364(19) 0.76427(17) 0.0544(6) Uani 0.816(4) 1 d D . P C 1
C61A C 0.2584(7) 0.8598(5) 0.7914(3) 0.0626(14) Uani 0.816(4) 1 d D . P C 1
H61A H 0.282691 0.815690 0.754390 0.075 Uiso 0.816(4) 1 calc R U P C 1
C62A C 0.2709(2) 0.8301(2) 0.87031(19) 0.0667(7) Uani 0.816(4) 1 d D . P C 1
H62A H 0.302824 0.765335 0.887362 0.080 Uiso 0.816(4) 1 calc R U P C 1
C63A C 0.2375(2) 0.8934(2) 0.92505(16) 0.0635(7) Uani 0.816(4) 1 d D . P C 1
H63A H 0.246096 0.872606 0.979872 0.076 Uiso 0.816(4) 1 calc R U P C 1
C64A C 0.1920(3) 0.9861(3) 0.9004(2) 0.0560(7) Uani 0.816(4) 1 d D . P C 1
H64A H 0.169492 1.030230 0.938411 0.067 Uiso 0.816(4) 1 calc R U P C 1
C65A C 0.1785(2) 1.0162(3) 0.8215(2) 0.0564(7) Uani 0.816(4) 1 d D . P C 1
H65A H 0.146446 1.081114 0.805340 0.068 Uiso 0.816(4) 1 calc R U P C 1
C66A C 0.1950(3) 0.9845(3) 0.6778(2) 0.0861(9) Uani 0.816(4) 1 d D . P C 1
H66A H 0.222867 0.930368 0.647524 0.129 Uiso 0.816(4) 1 calc R U P C 1
H66B H 0.116489 0.991928 0.650085 0.129 Uiso 0.816(4) 1 calc R U P C 1
H66C H 0.235054 1.051522 0.678738 0.129 Uiso 0.816(4) 1 calc R U P C 1
C60B C 0.2342(6) 0.8987(7) 0.8586(5) 0.050(3) Uani 0.184(4) 1 d D . P C 2
C61B C 0.1941(13) 0.9977(10) 0.8666(9) 0.053(3) Uani 0.184(4) 1 d D . P C 2
H61B H 0.183105 1.018925 0.917956 0.063 Uiso 0.184(4) 1 calc R U P C 2
C62B C 0.1706(12) 1.0641(11) 0.8053(8) 0.067(4) Uani 0.184(4) 1 d D . P C 2
H62B H 0.142548 1.130425 0.813446 0.080 Uiso 0.184(4) 1 calc R U P C 2
C63B C 0.1868(9) 1.0364(8) 0.7306(7) 0.068(3) Uani 0.184(4) 1 d D . P C 2
H63B H 0.169944 1.083143 0.686746 0.082 Uiso 0.184(4) 1 calc R U P C 2
C64B C 0.2265(9) 0.9430(8) 0.7203(8) 0.057(3) Uani 0.184(4) 1 d D . P C 2
H64B H 0.240308 0.925321 0.669287 0.069 Uiso 0.184(4) 1 calc R U P C 2
C65B C 0.248(2) 0.8720(16) 0.7809(12) 0.044(5) Uani 0.184(4) 1 d D . P C 2
H65B H 0.272379 0.804669 0.770516 0.053 Uiso 0.184(4) 1 calc R U P C 2
C66B C 0.2584(11) 0.8273(11) 0.9274(8) 0.087(4) Uani 0.184(4) 1 d D . P C 2
H66D H 0.285654 0.761973 0.910062 0.131 Uiso 0.184(4) 1 calc R U P C 2
H66E H 0.314484 0.860803 0.975522 0.131 Uiso 0.184(4) 1 calc R U P C 2
H66F H 0.191270 0.811712 0.942296 0.131 Uiso 0.184(4) 1 calc R U P C 2
N1A N 0.46710(10) 0.71481(10) 0.68302(7) 0.0412(3) Uani 0.508(15) 1 d . . P A 4
C31A C 0.38591(12) 0.74838(13) 0.64422(9) 0.0577(4) Uani 0.508(15) 1 d . . P A 4
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'
Na Na 0.0362 0.0249 '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
N1 C31 P1 173.41(13) . . ?
P1 O1 Na1 107.06(6) . . ?
O1 Na1 O3A 140.1(2) . . ?
O1 Na1 O4A 112.2(2) . . ?
O1 Na1 O5A 96.1(3) . . ?
O1 Na1 O6A 94.0(2) . . ?
O1 Na1 O7A 95.0(3) . . ?
O1 Na1 C41A 118.57(18) . . ?
O1 Na1 O3B 94.36(17) . . ?
O1 Na1 O4B 92.2(2) . . ?
O1 Na1 O5B 133.69(12) . . ?
O1 Na1 O6B 115.80(12) . . ?
O1 Na1 O7B 100.80(19) . . ?
O3A Na1 O4A 71.6(2) . . ?
O3A Na1 O5A 119.9(3) . . ?
O3A Na1 O6A 114.8(3) . . ?
O3A Na1 O7A 71.8(3) . . ?
O3A Na1 C41A 26.19(17) . . ?
O4A Na1 O5A 67.1(2) . . ?
O4A Na1 O6A 128.7(2) . . ?
O4A Na1 C41A 93.4(2) . . ?
O5A Na1 O6A 66.9(2) . . ?
O5A Na1 C41A 145.0(3) . . ?
O6A Na1 C41A 112.1(2) . . ?
O7A Na1 O4A 143.3(3) . . ?
O7A Na1 O5A 136.1(3) . . ?
O7A Na1 O6A 70.0(3) . . ?
O7A Na1 C41A 50.9(3) . . ?
O3B Na1 O4B 67.2(2) . . ?
O3B Na1 O5B 112.8(2) . . ?
O3B Na1 O6B 136.03(19) . . ?
O4B Na1 O5B 67.42(19) . . ?
O4B Na1 O6B 136.6(2) . . ?
O6B Na1 O5B 69.33(13) . . ?
O7B Na1 O3B 72.4(2) . . ?
O7B Na1 O4B 138.4(3) . . ?
O7B Na1 O5B 122.4(2) . . ?
O7B Na1 O6B 71.08(16) . . ?
C31 P1 Na1 98.79(5) . . ?
C31 P1 C1 98.90(6) . . ?
O1 P1 C31 103.05(6) . . ?
O1 P1 Na1 45.26(4) . . ?
O1 P1 C1 111.80(6) . . ?
O1 P1 N1A 103.05(6) . . ?
O2 P1 C31 105.71(7) . . ?
O2 P1 O1 120.19(6) . . ?
O2 P1 Na1 79.06(5) . . ?
O2 P1 C1 113.92(6) . . ?
O2 P1 N1A 105.71(7) . . ?
C1 P1 Na1 154.03(4) . . ?
N1A P1 Na1 98.79(5) . . ?
N1A P1 C1 98.90(6) . . ?
C2 C1 P1 120.86(9) . . ?
C6 C1 P1 120.22(9) . . ?
C6 C1 C2 118.67(10) . . ?
C1 C2 C7 124.99(10) . . ?
C3 C2 C1 119.81(11) . . ?
C3 C2 C7 115.03(10) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.10(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.20(11) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.67(11) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C19 126.45(10) . . ?
C5 C6 C1 119.19(11) . . ?
C5 C6 C19 114.20(10) . . ?
C8 C7 C2 118.50(11) . . ?
C12 C7 C2 120.29(10) . . ?
C12 C7 C8 120.94(11) . . ?
C7 C8 C13 121.76(11) . . ?
C9 C8 C7 118.58(12) . . ?
C9 C8 C13 119.65(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.93(13) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.16(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.96(13) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 121.13(11) . . ?
C11 C12 C7 118.42(12) . . ?
C11 C12 C16 120.45(11) . . ?
C8 C13 H13 107.4 . . ?
C8 C13 C14 111.70(12) . . ?
C14 C13 H13 107.4 . . ?
C15 C13 C8 112.07(13) . . ?
C15 C13 H13 107.4 . . ?
C15 C13 C14 110.71(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.2 . . ?
C12 C16 C17 111.59(11) . . ?
C12 C16 C18 112.16(12) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 111.12(11) . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 119.24(10) . . ?
C24 C19 C6 120.18(10) . . ?
C24 C19 C20 119.74(11) . . ?
C19 C20 C25 122.52(11) . . ?
C21 C20 C19 118.71(12) . . ?
C21 C20 C25 118.69(11) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.71(12) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.28(12) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.45(13) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 122.41(11) . . ?
C23 C24 C19 119.05(12) . . ?
C23 C24 C28 118.54(12) . . ?
C20 C25 H25 107.9 . . ?
C26 C25 C20 113.18(12) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 C20 110.31(13) . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 109.35(13) . . ?
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 . . ?
C24 C28 H28 107.9 . . ?
C24 C28 C29 111.42(13) . . ?
C24 C28 C30 111.19(12) . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C30 C28 C29 110.50(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32A O3A Na1 107.3(5) . . ?
C41A O3A Na1 105.9(5) . . ?
C41A O3A C32A 110.5(6) . . ?
C33A O4A Na1 111.2(4) . . ?
C33A O4A C34A 113.6(6) . . ?
C34A O4A Na1 115.5(4) . . ?
C35A O5A Na1 116.7(6) . . ?
C35A O5A C36A 116.7(8) . . ?
C36A O5A Na1 113.2(5) . . ?
C37A O6A Na1 106.0(5) . . ?
C37A O6A C38A 110.0(7) . . ?
C38A O6A Na1 96.6(6) . . ?
C39A O7A Na1 116.8(5) . . ?
C39A O7A C40A 116.9(7) . . ?
C40A O7A Na1 111.3(6) . . ?
Na1 C32A H32A 85.2 . . ?
Na1 C32A H32B 157.0 . . ?
O3A C32A Na1 46.5(4) . . ?
O3A C32A H32A 110.5 . . ?
O3A C32A H32B 110.5 . . ?
O3A C32A C33A 106.0(5) . . ?
H32A C32A H32B 108.7 . . ?
C33A C32A Na1 79.9(3) . . ?
C33A C32A H32A 110.5 . . ?
C33A C32A H32B 110.5 . . ?
O4A C33A C32A 105.3(5) . . ?
O4A C33A H33A 110.7 . . ?
O4A C33A H33B 110.7 . . ?
C32A C33A H33A 110.7 . . ?
C32A C33A H33B 110.7 . . ?
H33A C33A H33B 108.8 . . ?
O4A C34A H34A 108.9 . . ?
O4A C34A H34B 108.9 . . ?
O4A C34A C35A 113.5(6) . . ?
H34A C34A H34B 107.7 . . ?
C35A C34A H34A 108.9 . . ?
C35A C34A H34B 108.9 . . ?
O5A C35A C34A 107.2(7) . . ?
O5A C35A H35A 110.3 . . ?
O5A C35A H35B 110.3 . . ?
C34A C35A H35A 110.3 . . ?
C34A C35A H35B 110.3 . . ?
H35A C35A H35B 108.5 . . ?
O5A C36A H36A 109.1 . . ?
O5A C36A H36B 109.1 . . ?
O5A C36A C37A 112.4(7) . . ?
H36A C36A H36B 107.8 . . ?
C37A C36A H36A 109.1 . . ?
C37A C36A H36B 109.1 . . ?
O6A C37A C36A 104.2(7) . . ?
O6A C37A H37A 110.9 . . ?
O6A C37A H37B 110.9 . . ?
C36A C37A H37A 110.9 . . ?
C36A C37A H37B 110.9 . . ?
H37A C37A H37B 108.9 . . ?
Na1 C38A H38A 74.7 . . ?
Na1 C38A H38B 163.4 . . ?
O6A C38A Na1 54.9(4) . . ?
O6A C38A H38A 110.0 . . ?
O6A C38A H38B 110.0 . . ?
O6A C38A C39A 108.6(8) . . ?
H38A C38A H38B 108.3 . . ?
C39A C38A Na1 83.3(5) . . ?
C39A C38A H38A 110.0 . . ?
C39A C38A H38B 110.0 . . ?
O7A C39A C38A 106.7(6) . . ?
O7A C39A H39A 110.4 . . ?
O7A C39A H39B 110.4 . . ?
C38A C39A H39A 110.4 . . ?
C38A C39A H39B 110.4 . . ?
H39A C39A H39B 108.6 . . ?
O7A C40A H40A 109.8 . . ?
O7A C40A H40B 109.8 . . ?
O7A C40A C41A 109.5(7) . . ?
H40A C40A H40B 108.2 . . ?
C41A C40A H40A 109.8 . . ?
C41A C40A H40B 109.8 . . ?
Na1 C41A H41A 157.8 . . ?
Na1 C41A H41B 82.9 . . ?
O3A C41A Na1 47.9(4) . . ?
O3A C41A C40A 108.6(6) . . ?
O3A C41A H41A 110.0 . . ?
O3A C41A H41B 110.0 . . ?
C40A C41A Na1 82.5(4) . . ?
C40A C41A H41A 110.0 . . ?
C40A C41A H41B 110.0 . . ?
H41A C41A H41B 108.3 . . ?
C32B O3B Na1 106.2(5) . . ?
C32B O3B C41B 112.8(6) . . ?
C41B O3B Na1 103.1(4) . . ?
C33B O4B Na1 113.7(5) . . ?
C34B O4B Na1 117.5(4) . . ?
C34B O4B C33B 116.5(6) . . ?
C35B O5B Na1 105.9(3) . . ?
C36B O5B Na1 107.4(3) . . ?
C36B O5B C35B 111.6(4) . . ?
C37B O6B Na1 112.0(3) . . ?
C37B O6B C38B 115.3(4) . . ?
C38B O6B Na1 111.0(3) . . ?
C39B O7B Na1 112.6(4) . . ?
C39B O7B C40B 113.9(5) . . ?
C40B O7B Na1 112.9(4) . . ?
Na1 C32B H32C 78.8 . . ?
Na1 C32B H32D 158.1 . . ?
O3B C32B Na1 48.1(4) . . ?
O3B C32B H32C 111.0 . . ?
O3B C32B H32D 111.0 . . ?
O3B C32B C33B 104.0(7) . . ?
H32C C32B H32D 109.0 . . ?
C33B C32B Na1 83.8(4) . . ?
C33B C32B H32C 111.0 . . ?
C33B C32B H32D 111.0 . . ?
O4B C33B C32B 109.0(6) . . ?
O4B C33B H33C 109.9 . . ?
O4B C33B H33D 109.9 . . ?
C32B C33B H33C 109.9 . . ?
C32B C33B H33D 109.9 . . ?
H33C C33B H33D 108.3 . . ?
O4B C34B H34C 110.2 . . ?
O4B C34B H34D 110.2 . . ?
O4B C34B C35B 107.5(5) . . ?
H34C C34B H34D 108.5 . . ?
C35B C34B H34C 110.2 . . ?
C35B C34B H34D 110.2 . . ?
O5B C35B C34B 107.2(4) . . ?
O5B C35B H35C 110.3 . . ?
O5B C35B H35D 110.3 . . ?
C34B C35B H35C 110.3 . . ?
C34B C35B H35D 110.3 . . ?
H35C C35B H35D 108.5 . . ?
O5B C36B H36C 110.4 . . ?
O5B C36B H36D 110.4 . . ?
O5B C36B C37B 106.8(3) . . ?
H36C C36B H36D 108.6 . . ?
C37B C36B H36C 110.4 . . ?
C37B C36B H36D 110.4 . . ?
O6B C37B C36B 106.0(3) . . ?
O6B C37B H37C 110.5 . . ?
O6B C37B H37D 110.5 . . ?
C36B C37B H37C 110.5 . . ?
C36B C37B H37D 110.5 . . ?
H37C C37B H37D 108.7 . . ?
O6B C38B H38C 109.3 . . ?
O6B C38B H38D 109.3 . . ?
O6B C38B C39B 111.8(4) . . ?
H38C C38B H38D 107.9 . . ?
C39B C38B H38C 109.3 . . ?
C39B C38B H38D 109.3 . . ?
O7B C39B C38B 108.0(4) . . ?
O7B C39B H39C 110.1 . . ?
O7B C39B H39D 110.1 . . ?
C38B C39B H39C 110.1 . . ?
C38B C39B H39D 110.1 . . ?
H39C C39B H39D 108.4 . . ?
O7B C40B H40C 110.5 . . ?
O7B C40B H40D 110.5 . . ?
O7B C40B C41B 106.4(5) . . ?
H40C C40B H40D 108.6 . . ?
C41B C40B H40C 110.5 . . ?
C41B C40B H40D 110.5 . . ?
Na1 C41B H41C 159.1 . . ?
Na1 C41B H41D 81.5 . . ?
O3B C41B Na1 49.5(4) . . ?
O3B C41B C40B 109.9(6) . . ?
O3B C41B H41C 109.7 . . ?
O3B C41B H41D 109.7 . . ?
C40B C41B Na1 83.0(4) . . ?
C40B C41B H41C 109.7 . . ?
C40B C41B H41D 109.7 . . ?
H41C C41B H41D 108.2 . . ?
C51 C50 C56 121.05(16) . . ?
C55 C50 C51 117.09(15) . . ?
C55 C50 C56 121.86(16) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.30(16) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.29(16) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.53(16) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.59(16) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 118.9 . . ?
C54 C55 C50 122.20(15) . . ?
C54 C55 H55 118.9 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61A C60A C66A 121.1(3) . . ?
C65A C60A C61A 117.0(3) . . ?
C65A C60A C66A 121.9(3) . . ?
C60A C61A H61A 119.4 . . ?
C62A C61A C60A 121.3(4) . . ?
C62A C61A H61A 119.4 . . ?
C61A C62A H62A 119.9 . . ?
C61A C62A C63A 120.2(4) . . ?
C63A C62A H62A 119.9 . . ?
C62A C63A H63A 120.2 . . ?
C64A C63A C62A 119.7(3) . . ?
C64A C63A H63A 120.2 . . ?
C63A C64A H64A 119.7 . . ?
C63A C64A C65A 120.5(3) . . ?
C65A C64A H64A 119.7 . . ?
C60A C65A H65A 119.3 . . ?
C64A C65A C60A 121.3(3) . . ?
C64A C65A H65A 119.3 . . ?
C60A C66A H66A 109.5 . . ?
C60A C66A H66B 109.5 . . ?
C60A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C61B C60B C65B 115.6(11) . . ?
C61B C60B C66B 121.4(11) . . ?
C65B C60B C66B 123.0(13) . . ?
C60B C61B H61B 118.5 . . ?
C62B C61B C60B 123.0(12) . . ?
C62B C61B H61B 118.5 . . ?
C61B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0(12) . . ?
C63B C62B H62B 120.0 . . ?
C62B C63B H63B 120.4 . . ?
C64B C63B C62B 119.3(11) . . ?
C64B C63B H63B 120.4 . . ?
C63B C64B H64B 119.0 . . ?
C63B C64B C65B 122.1(14) . . ?
C65B C64B H64B 119.0 . . ?
C60B C65B H65B 120.0 . . ?
C64B C65B C60B 120.0(16) . . ?
C64B C65B H65B 120.0 . . ?
C60B C66B H66D 109.5 . . ?
C60B C66B H66E 109.5 . . ?
C60B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C31A N1A P1 173.41(13) . . ?
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
N1 C31 1.1544(18) . ?
C31 P1 1.8004(14) . ?
O1 Na1 2.2559(11) . ?
O1 P1 1.4754(10) . ?
O2 P1 1.4672(10) . ?
Na1 O3A 2.323(8) . ?
Na1 O4A 2.400(7) . ?
Na1 O5A 2.451(10) . ?
Na1 O6A 2.507(8) . ?
Na1 O7A 2.348(8) . ?
Na1 C41A 3.010(8) . ?
Na1 O3B 2.373(7) . ?
Na1 O4B 2.399(7) . ?
Na1 O5B 2.458(5) . ?
Na1 O6B 2.416(5) . ?
Na1 O7B 2.352(7) . ?
P1 C1 1.8174(12) . ?
P1 N1A 1.8004(14) . ?
C1 C2 1.4135(16) . ?
C1 C6 1.4125(16) . ?
C2 C3 1.3952(17) . ?
C2 C7 1.5015(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3788(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3823(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3943(17) . ?
C6 C19 1.5072(16) . ?
C7 C8 1.4045(17) . ?
C7 C12 1.4009(17) . ?
C8 C9 1.3910(19) . ?
C8 C13 1.5237(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3956(18) . ?
C12 C16 1.5145(18) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(2) . ?
C13 C15 1.520(2) . ?
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 H16 1.0000 . ?
C16 C17 1.531(2) . ?
C16 C18 1.5310(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4116(17) . ?
C19 C24 1.4047(17) . ?
C20 C21 1.3890(18) . ?
C20 C25 1.5177(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3901(19) . ?
C24 C28 1.5209(18) . ?
C25 H25 1.0000 . ?
C25 C26 1.5173(19) . ?
C25 C27 1.517(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.527(2) . ?
C28 C30 1.522(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O3A C32A 1.410(8) . ?
O3A C41A 1.381(8) . ?
O4A C33A 1.385(9) . ?
O4A C34A 1.440(8) . ?
O5A C35A 1.367(10) . ?
O5A C36A 1.409(10) . ?
O6A C37A 1.374(11) . ?
O6A C38A 1.467(12) . ?
O7A C39A 1.403(11) . ?
O7A C40A 1.445(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.555(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.468(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.498(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.496(9) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.467(8) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
O3B C32B 1.385(10) . ?
O3B C41B 1.438(9) . ?
O4B C33B 1.431(9) . ?
O4B C34B 1.409(9) . ?
O5B C35B 1.416(4) . ?
O5B C36B 1.410(6) . ?
O6B C37B 1.417(6) . ?
O6B C38B 1.430(5) . ?
O7B C39B 1.393(8) . ?
O7B C40B 1.461(8) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.467(9) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.491(5) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.499(5) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.510(6) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.480(7) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C50 C51 1.395(2) . ?
C50 C55 1.382(2) . ?
C50 C56 1.492(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(2) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C60A C61A 1.392(6) . ?
C60A C65A 1.391(4) . ?
C60A C66A 1.486(4) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.366(6) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.373(4) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.359(5) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.366(4) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C60B C61B 1.395(13) . ?
C60B C65B 1.405(16) . ?
C60B C66B 1.472(13) . ?
C61B H61B 0.9500 . ?
C61B C62B 1.335(13) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.373(14) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.334(13) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.368(17) . ?
C65B H65B 0.9500 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
N1A C31A 1.1544(18) . ?
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
C31 P1 C1 C2 -98.62(10) . . . . ?
C31 P1 C1 C6 75.51(10) . . . . ?
O1 P1 C1 C2 9.37(11) . . . . ?
O1 P1 C1 C6 -176.50(9) . . . . ?
O2 P1 C1 C2 149.71(9) . . . . ?
O2 P1 C1 C6 -36.15(10) . . . . ?
Na1 O1 P1 C31 -89.50(6) . . . . ?
Na1 O1 P1 O2 27.65(8) . . . . ?
Na1 O1 P1 C1 165.20(5) . . . . ?
Na1 O1 P1 N1A -89.50(6) . . . . ?
Na1 P1 C1 C2 33.84(15) . . . . ?
Na1 P1 C1 C6 -152.03(7) . . . . ?
Na1 O3A C32A C33A 58.4(6) . . . . ?
Na1 O3A C41A C40A -60.7(7) . . . . ?
Na1 O4A C33A C32A 41.6(5) . . . . ?
Na1 O4A C34A C35A 31.8(9) . . . . ?
Na1 O5A C35A C34A 44.3(9) . . . . ?
Na1 O5A C36A C37A -26.2(10) . . . . ?
Na1 O6A C37A C36A -63.5(7) . . . . ?
Na1 O6A C38A C39A 67.2(7) . . . . ?
Na1 O7A C39A C38A 23.0(10) . . . . ?
Na1 O7A C40A C41A -26.6(9) . . . . ?
Na1 C32A C33A O4A -29.6(4) . . . . ?
Na1 C38A C39A O7A -15.7(7) . . . . ?
Na1 O3B C32B C33B 68.0(7) . . . . ?
Na1 O3B C41B C40B -61.4(6) . . . . ?
Na1 O4B C33B C32B 22.7(9) . . . . ?
Na1 O4B C34B C35B -27.0(7) . . . . ?
Na1 O5B C35B C34B -62.1(4) . . . . ?
Na1 O5B C36B C37B 55.5(4) . . . . ?
Na1 O6B C37B C36B 46.2(4) . . . . ?
Na1 O6B C38B C39B 34.4(5) . . . . ?
Na1 O7B C39B C38B 49.4(5) . . . . ?
Na1 O7B C40B C41B -31.0(7) . . . . ?
Na1 C32B C33B O4B -16.2(6) . . . . ?
P1 C1 C2 C3 168.98(9) . . . . ?
P1 C1 C2 C7 -15.95(15) . . . . ?
P1 C1 C6 C5 -167.42(8) . . . . ?
P1 C1 C6 C19 17.38(15) . . . . ?
C1 C2 C3 C4 0.23(17) . . . . ?
C1 C2 C7 C8 -88.16(14) . . . . ?
C1 C2 C7 C12 97.75(14) . . . . ?
C1 C6 C19 C20 73.08(15) . . . . ?
C1 C6 C19 C24 -117.46(13) . . . . ?
C2 C1 C6 C5 6.84(15) . . . . ?
C2 C1 C6 C19 -168.36(10) . . . . ?
C2 C3 C4 C5 3.17(18) . . . . ?
C2 C7 C8 C9 -173.94(11) . . . . ?
C2 C7 C8 C13 6.59(17) . . . . ?
C2 C7 C12 C11 173.40(11) . . . . ?
C2 C7 C12 C16 -6.65(17) . . . . ?
C3 C2 C7 C8 87.12(14) . . . . ?
C3 C2 C7 C12 -86.97(14) . . . . ?
C3 C4 C5 C6 -1.49(18) . . . . ?
C4 C5 C6 C1 -3.56(17) . . . . ?
C4 C5 C6 C19 172.21(10) . . . . ?
C5 C6 C19 C20 -102.33(13) . . . . ?
C5 C6 C19 C24 67.13(14) . . . . ?
C6 C1 C2 C3 -5.25(15) . . . . ?
C6 C1 C2 C7 169.83(10) . . . . ?
C6 C19 C20 C21 167.72(11) . . . . ?
C6 C19 C20 C25 -9.05(17) . . . . ?
C6 C19 C24 C23 -167.36(12) . . . . ?
C6 C19 C24 C28 12.41(18) . . . . ?
C7 C2 C3 C4 -175.31(11) . . . . ?
C7 C8 C9 C10 0.44(19) . . . . ?
C7 C8 C13 C14 -117.32(15) . . . . ?
C7 C8 C13 C15 117.80(14) . . . . ?
C7 C12 C16 C17 106.45(14) . . . . ?
C7 C12 C16 C18 -128.13(13) . . . . ?
C8 C7 C12 C11 -0.54(18) . . . . ?
C8 C7 C12 C16 179.41(11) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C8 C13 C14 63.21(18) . . . . ?
C9 C8 C13 C15 -61.67(17) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C7 0.45(19) . . . . ?
C10 C11 C12 C16 -179.50(12) . . . . ?
C11 C12 C16 C17 -73.59(16) . . . . ?
C11 C12 C16 C18 51.83(16) . . . . ?
C12 C7 C8 C9 0.11(18) . . . . ?
C12 C7 C8 C13 -179.37(11) . . . . ?
C13 C8 C9 C10 179.92(13) . . . . ?
C19 C20 C21 C22 -0.13(19) . . . . ?
C19 C20 C25 C26 -136.52(13) . . . . ?
C19 C20 C25 C27 100.60(17) . . . . ?
C19 C24 C28 C29 -117.23(14) . . . . ?
C19 C24 C28 C30 119.02(14) . . . . ?
C20 C19 C24 C23 2.05(19) . . . . ?
C20 C19 C24 C28 -178.18(12) . . . . ?
C20 C21 C22 C23 1.8(2) . . . . ?
C21 C20 C25 C26 46.71(17) . . . . ?
C21 C20 C25 C27 -76.17(18) . . . . ?
C21 C22 C23 C24 -1.5(2) . . . . ?
C22 C23 C24 C19 -0.4(2) . . . . ?
C22 C23 C24 C28 179.82(13) . . . . ?
C23 C24 C28 C29 62.54(17) . . . . ?
C23 C24 C28 C30 -61.21(18) . . . . ?
C24 C19 C20 C21 -1.80(18) . . . . ?
C24 C19 C20 C25 -178.57(12) . . . . ?
C25 C20 C21 C22 176.77(12) . . . . ?
O3A C32A C33A O4A -68.5(7) . . . . ?
O4A C34A C35A O5A -49.3(10) . . . . ?
O5A C36A C37A O6A 62.1(10) . . . . ?
O6A C38A C39A O7A -65.0(10) . . . . ?
O7A C40A C41A Na1 19.1(7) . . . . ?
O7A C40A C41A O3A 59.9(9) . . . . ?
C32A O3A C41A Na1 -115.9(7) . . . . ?
C32A O3A C41A C40A -176.7(6) . . . . ?
C33A O4A C34A C35A -98.4(7) . . . . ?
C34A O4A C33A C32A 173.9(5) . . . . ?
C35A O5A C36A C37A -166.0(8) . . . . ?
C36A O5A C35A C34A -177.4(8) . . . . ?
C37A O6A C38A Na1 109.8(7) . . . . ?
C37A O6A C38A C39A 176.9(7) . . . . ?
C38A O6A C37A C36A -166.9(7) . . . . ?
C39A O7A C40A C41A -164.4(8) . . . . ?
C40A O7A C39A C38A 158.4(9) . . . . ?
C41A O3A C32A Na1 115.0(7) . . . . ?
C41A O3A C32A C33A 173.4(6) . . . . ?
O3B C32B C33B O4B -60.1(9) . . . . ?
O4B C34B C35B O5B 60.0(6) . . . . ?
O5B C36B C37B O6B -69.7(5) . . . . ?
O6B C38B C39B O7B -56.5(6) . . . . ?
O7B C40B C41B Na1 21.7(5) . . . . ?
O7B C40B C41B O3B 64.0(8) . . . . ?
C32B O3B C41B Na1 -114.1(7) . . . . ?
C32B O3B C41B C40B -175.5(7) . . . . ?
C33B O4B C34B C35B -166.8(6) . . . . ?
C34B O4B C33B C32B 164.1(7) . . . . ?
C35B O5B C36B C37B 171.1(4) . . . . ?
C36B O5B C35B C34B -178.6(4) . . . . ?
C37B O6B C38B C39B -94.2(4) . . . . ?
C38B O6B C37B C36B 174.3(4) . . . . ?
C39B O7B C40B C41B -161.1(6) . . . . ?
C40B O7B C39B C38B 179.7(5) . . . . ?
C41B O3B C32B Na1 112.2(7) . . . . ?
C41B O3B C32B C33B -179.8(6) . . . . ?
C50 C51 C52 C53 0.6(2) . . . . ?
C51 C50 C55 C54 -0.1(2) . . . . ?
C51 C52 C53 C54 -0.5(2) . . . . ?
C52 C53 C54 C55 0.1(2) . . . . ?
C53 C54 C55 C50 0.2(3) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
C56 C50 C51 C52 178.64(18) . . . . ?
C56 C50 C55 C54 -179.02(19) . . . . ?
C60A C61A C62A C63A -0.8(9) . . . . ?
C61A C60A C65A C64A -0.7(6) . . . . ?
C61A C62A C63A C64A -0.1(6) . . . . ?
C62A C63A C64A C65A 0.6(5) . . . . ?
C63A C64A C65A C60A -0.1(5) . . . . ?
C65A C60A C61A C62A 1.1(9) . . . . ?
C66A C60A C61A C62A -178.5(5) . . . . ?
C66A C60A C65A C64A 179.0(3) . . . . ?
C60B C61B C62B C63B -1(2) . . . . ?
C61B C60B C65B C64B 2(3) . . . . ?
C61B C62B C63B C64B 0(2) . . . . ?
C62B C63B C64B C65B 2(2) . . . . ?
C63B C64B C65B C60B -4(3) . . . . ?
C65B C60B C61B C62B 0(2) . . . . ?
C66B C60B C61B C62B -179.5(14) . . . . ?
C66B C60B C65B C64B -178.4(16) . . . . ?
N1A P1 C1 C2 -98.62(10) . . . . ?
N1A P1 C1 C6 75.51(10) . . . . ?
