# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S18002
_database_code_depnum_ccdc_archive 'CCDC 1818676'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'Data_0ma in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   15.7808(6)
_cell_length_b                   12.1309(5)
_cell_length_c                   27.9536(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5351.3(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C -0.0001 0.0005 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0005 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0017 0.0018 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0349 0.0309 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0100 0.0078 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C27 H34 N2 Na1 O4 P1 
# Dc =      1.25 Fooo =   2144.00 Mu =      1.54 M =    504.54
# Found Formula = C27 H34 N2 Na1 O4 P1 
# Dc =      1.25 FOOO =   2144.00 Mu =      1.54 M =    504.54

_chemical_formula_sum            'C27 H34 N2 Na1 O4 P1'
_chemical_formula_moiety         'C27 H34 N2 Na1 O4 P1'
_chemical_compound_source        ?
_chemical_formula_weight         504.54


_cell_measurement_reflns_used    9550
_cell_measurement_theta_min      2
_cell_measurement_theta_max      14
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.015
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_max          0.030

_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2143.999
_exptl_absorpt_coefficient_mu    0.049

# Sheldrick geometric approximatio 1.00 1.00 
_diffrn_detector                 ' Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_type            'CMOS pixel array detector'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'silicon  1 1 1 and 3 1 1'
_diffrn_measurement_device       'huber three-circle diffractometer'
_diffrn_measurement_device_type  'Pilatus1M(CdTe) pixel array detector'
_diffrn_measurement_method       'φ scans'
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            108636
_reflns_number_total             4746
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4746 
# Theoretical number of reflections is about 9508 


_diffrn_reflns_theta_min         1.132
_diffrn_reflns_theta_max         14.268
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        14.268
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.85
_refine_diff_density_max         0.64


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     228
_refine_ls_number_parameters     418
_oxford_refine_ls_R_factor_ref   0.0691
_refine_ls_wR_factor_ref         0.1889
_refine_ls_goodness_of_fit_ref   0.9967
_refine_ls_shift/su_max          0.0318906
_refine_ls_shift/su_mean         0.0026013


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4727
_refine_ls_R_factor_all          0.0691
_refine_ls_wR_factor_all         0.1889

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4220
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_gt          0.1848

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 7.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.45694(5) 0.51442(6) 0.85954(3) 0.0397 1.0000 Uani . . . . . .
Na1 Na 0.36360(7) 0.70302(8) 0.71800(4) 0.0362 1.0000 Uani . . . . . .
O1 O 0.41193(13) 0.59919(15) 0.77637(7) 0.0399 1.0000 Uani . . . . . .
O2 O 0.2676(5) 0.6098(5) 0.6717(3) 0.0389 0.603(13) Uani D . P 1 6 .
O3 O 0.25005(13) 0.80084(16) 0.74965(9) 0.0550 1.0000 Uani D . . . . .
O4 O 0.6533(15) 0.0011(5) 1.0224(7) 0.1123 0.155(9) Uani D U P 1 1 .
O21 O 0.2839(8) 0.6202(8) 0.6588(4) 0.0450 0.397(13) Uani D . P 1 5 .
O41 O 0.6854(4) -0.0060(3) 1.0032(3) 0.1297 0.845(9) Uani D U P 1 2 .
N1 N 0.45946(15) 0.85430(18) 0.71489(8) 0.0352 1.0000 Uani . . . . . .
N2 N 0.45370(16) 0.82733(19) 0.66798(8) 0.0387 1.0000 Uani . . . . . .
C1 C 0.45403(17) 0.5231(2) 0.79594(10) 0.0330 1.0000 Uani . . . . . .
C2 C 0.49982(16) 0.4410(2) 0.76795(10) 0.0313 1.0000 Uani . . . . . .
C3 C 0.50215(16) 0.4481(2) 0.71466(10) 0.0326 1.0000 Uani . . . . . .
C4 C 0.51532(18) 0.5479(2) 0.69088(11) 0.0378 1.0000 Uani . . . . . .
C5 C 0.5213(2) 0.5510(3) 0.64133(12) 0.0489 1.0000 Uani . . . . . .
C6 C 0.5133(2) 0.4554(3) 0.61475(12) 0.0540 1.0000 Uani . . . . . .
C7 C 0.5001(2) 0.3553(3) 0.63796(11) 0.0459 1.0000 Uani . . . . . .
C8 C 0.49514(18) 0.3517(2) 0.68751(10) 0.0372 1.0000 Uani . . . . . .
C9 C 0.48664(19) 0.8907(2) 0.63358(10) 0.0362 1.0000 Uani . . . . . .
C10 C 0.47138(19) 0.8472(2) 0.58422(10) 0.0398 1.0000 Uani . . . . . .
C11 C 0.4130(2) 0.7636(2) 0.57591(10) 0.0422 1.0000 Uani . . . . . .
C12 C 0.3991(2) 0.7220(3) 0.53036(11) 0.0504 1.0000 Uani . . . . . .
C13 C 0.4427(3) 0.7639(3) 0.49184(12) 0.0572 1.0000 Uani . . . . . .
C14 C 0.5013(3) 0.8459(4) 0.49923(13) 0.0691 1.0000 Uani . . . . . .
C15 C 0.5159(3) 0.8870(3) 0.54483(12) 0.0590 1.0000 Uani . . . . . .
C16 C 0.2688(5) 0.4962(4) 0.6578(3) 0.0678 0.603(13) Uani D U P 1 6 .
C17 C 0.2264(6) 0.4894(6) 0.6111(2) 0.0692 0.603(13) Uani D U P 1 6 .
C18 C 0.1905(7) 0.6057(8) 0.6025(3) 0.0735 0.603(13) Uani D U P 1 6 .
C19 C 0.1986(6) 0.6602(6) 0.6479(4) 0.0566 0.603(13) Uani D U P 1 6 .
C20 C 0.2693(6) 0.8907(6) 0.7807(3) 0.0737 0.411(10) Uani D U P 1 3 .
C21 C 0.2568(8) 0.8504(12) 0.8301(3) 0.0839 0.411(10) Uani D U P 1 3 .
C22 C 0.2039(7) 0.7449(9) 0.8245(2) 0.0734 0.411(10) Uani D U P 1 3 .
C23 C 0.1874(4) 0.7368(6) 0.7725(2) 0.0414 0.411(10) Uani D U P 1 3 .
C24 C 0.6989(8) -0.0040(6) 1.0656(6) 0.1115 0.155(9) Uani D U P 1 1 .
C25 C 0.7454(3) -0.1050(4) 1.06473(15) 0.0976 1.0000 Uani D . . . . .
C26 C 0.6909(3) -0.1816(2) 1.03796(16) 0.0833 1.0000 Uani D . . . . .
C27 C 0.6410(3) -0.1105(3) 1.00610(18) 0.0954 1.0000 Uani D U . . . .
C161 C 0.2996(6) 0.5148(6) 0.6395(4) 0.0425 0.397(13) Uani D U P 1 5 .
C171 C 0.2605(7) 0.5122(8) 0.5938(3) 0.0764 0.397(13) Uani D U P 1 5 .
C181 C 0.1865(7) 0.5921(11) 0.5977(5) 0.0515 0.397(13) Uani D U P 1 5 .
C191 C 0.2032(10) 0.6550(12) 0.6418(6) 0.0622 0.397(13) Uani D U P 1 5 .
C201 C 0.2567(4) 0.9133(3) 0.7629(2) 0.0531 0.589(10) Uani D U P 1 4 .
C211 C 0.2624(4) 0.9157(6) 0.8153(2) 0.0648 0.589(10) Uani D U P 1 4 .
C221 C 0.2346(6) 0.8000(6) 0.83103(18) 0.0780 0.589(10) Uani D U P 1 4 .
C231 C 0.2081(5) 0.7464(4) 0.7870(2) 0.0718 0.589(10) Uani D U P 1 4 .
C241 C 0.7594(3) -0.0145(4) 1.0320(2) 0.1090 0.845(9) Uani D U P 1 2 .
H41 H 0.5201 0.6141 0.7088 0.0462 1.0000 Uiso R . . . . .
H51 H 0.5312 0.6190 0.6255 0.0607 1.0000 Uiso R . . . . .
H61 H 0.5169 0.4583 0.5808 0.0648 1.0000 Uiso R . . . . .
H71 H 0.4945 0.2894 0.6198 0.0550 1.0000 Uiso R . . . . .
H81 H 0.4868 0.2832 0.7033 0.0454 1.0000 Uiso R . . . . .
H111 H 0.3821 0.7341 0.6021 0.0516 1.0000 Uiso R . . . . .
H121 H 0.3594 0.6641 0.5257 0.0620 1.0000 Uiso R . . . . .
H131 H 0.4328 0.7362 0.4606 0.0687 1.0000 Uiso R . . . . .
H141 H 0.5318 0.8754 0.4729 0.0825 1.0000 Uiso R . . . . .
H151 H 0.5572 0.9429 0.5494 0.0693 1.0000 Uiso R . . . . .
H161 H 0.2387 0.4534 0.6806 0.0739 0.603(13) Uiso R . P 1 6 .
H162 H 0.3252 0.4693 0.6551 0.0739 0.603(13) Uiso R . P 1 6 .
H171 H 0.1807 0.4385 0.6119 0.0878 0.603(13) Uiso R . P 1 6 .
H172 H 0.2652 0.4685 0.5868 0.0878 0.603(13) Uiso R . P 1 6 .
H181 H 0.2238 0.6420 0.5790 0.0763 0.603(13) Uiso R . P 1 6 .
H182 H 0.1330 0.6046 0.5926 0.0763 0.603(13) Uiso R . P 1 6 .
H191 H 0.2108 0.7363 0.6435 0.0688 0.603(13) Uiso R . P 1 6 .
H192 H 0.1478 0.6526 0.6658 0.0688 0.603(13) Uiso R . P 1 6 .
H201 H 0.3257 0.9159 0.7761 0.0762 0.411(10) Uiso R . P 1 3 .
H202 H 0.2309 0.9497 0.7751 0.0762 0.411(10) Uiso R . P 1 3 .
H211 H 0.2288 0.9028 0.8498 0.1023 0.411(10) Uiso R . P 1 3 .
H212 H 0.3102 0.8325 0.8438 0.1023 0.411(10) Uiso R . P 1 3 .
H221 H 0.1517 0.7523 0.8412 0.0858 0.411(10) Uiso R . P 1 3 .
H222 H 0.2332 0.6818 0.8359 0.0858 0.411(10) Uiso R . P 1 3 .
H231 H 0.1324 0.7631 0.7649 0.0540 0.411(10) Uiso R . P 1 3 .
H232 H 0.1929 0.6625 0.7624 0.0540 0.411(10) Uiso R . P 1 3 .
H241 H 0.6600 -0.0016 1.0915 0.1298 0.155(9) Uiso R . P 1 1 .
H242 H 0.7371 0.0564 1.0679 0.1298 0.155(9) Uiso R . P 1 1 .
H251 H 0.7535 -0.1301 1.0966 0.1155 0.155(9) Uiso R . P 1 1 .
H252 H 0.7988 -0.0968 1.0495 0.1155 0.155(9) Uiso R . P 1 1 .
H253 H 0.7970 -0.1394 1.0737 0.1155 0.845(9) Uiso R . P 1 2 .
H254 H 0.7170 -0.0791 1.0925 0.1155 0.845(9) Uiso R . P 1 2 .
H261 H 0.6546 -0.2209 1.0590 0.0981 1.0000 Uiso R . . . . .
H262 H 0.7245 -0.2323 1.0203 0.0981 1.0000 Uiso R . . . . .
H271 H 0.5825 -0.1279 1.0084 0.1175 0.155(9) Uiso R . P 1 1 .
H272 H 0.6594 -0.1204 0.9740 0.1175 0.155(9) Uiso R . P 1 1 .
H273 H 0.5860 -0.0984 1.0188 0.1175 0.845(9) Uiso R . P 1 2 .
H274 H 0.6364 -0.1441 0.9755 0.1175 0.845(9) Uiso R . P 1 2 .
H1611 H 0.2758 0.4598 0.6596 0.0584 0.397(13) Uiso R . P 1 5 .
H1612 H 0.3591 0.5038 0.6371 0.0584 0.397(13) Uiso R . P 1 5 .
H1711 H 0.2995 0.5361 0.5700 0.0884 0.397(13) Uiso R . P 1 5 .
H1712 H 0.2422 0.4395 0.5866 0.0884 0.397(13) Uiso R . P 1 5 .
H1811 H 0.1349 0.5521 0.6000 0.0617 0.397(13) Uiso R . P 1 5 .
H1812 H 0.1846 0.6389 0.5705 0.0617 0.397(13) Uiso R . P 1 5 .
H1911 H 0.1603 0.6398 0.6647 0.0717 0.397(13) Uiso R . P 1 5 .
H1912 H 0.2033 0.7315 0.6346 0.0717 0.397(13) Uiso R . P 1 5 .
H2011 H 0.3064 0.9451 0.7495 0.0596 0.589(10) Uiso R . P 1 4 .
H2012 H 0.2084 0.9533 0.7524 0.0596 0.589(10) Uiso R . P 1 4 .
H2111 H 0.2259 0.9705 0.8282 0.0835 0.589(10) Uiso R . P 1 4 .
H2112 H 0.3188 0.9292 0.8256 0.0835 0.589(10) Uiso R . P 1 4 .
H2211 H 0.1883 0.8045 0.8526 0.0946 0.589(10) Uiso R . P 1 4 .
H2212 H 0.2798 0.7607 0.8456 0.0946 0.589(10) Uiso R . P 1 4 .
H2311 H 0.1485 0.7529 0.7828 0.0836 0.589(10) Uiso R . P 1 4 .
H2312 H 0.2234 0.6707 0.7874 0.0836 0.589(10) Uiso R . P 1 4 .
H2411 H 0.7675 0.0524 1.0491 0.1233 0.845(9) Uiso R . P 1 2 .
H2412 H 0.8083 -0.0297 1.0133 0.1233 0.845(9) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05696(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . C9 4_646 1.756(3) yes
P1 . C1 . 1.782(3) yes
Na1 . O1 . 2.198(2) yes
Na1 . O3 . 2.324(2) yes
Na1 . O21 . 2.308(9) yes
Na1 . N1 . 2.380(2) yes
Na1 . N2 . 2.500(3) yes
Na1 . O1 . 2.198(2) yes
Na1 . O2 . 2.290(6) yes
Na1 . O3 . 2.324(2) yes
Na1 . N1 . 2.380(2) yes
Na1 . N2 . 2.500(3) yes
O1 . C1 . 1.262(3) yes
O2 . C16 . 1.433(5) yes
O2 . C19 . 1.416(5) yes
O3 . C20 . 1.426(5) yes
O3 . C23 . 1.410(5) yes
O3 . C201 . 1.417(4) yes
O3 . C231 . 1.402(5) yes
O4 . C24 . 1.407(6) yes
O4 . C27 . 1.442(5) yes
O21 . C161 . 1.411(5) yes
O21 . C191 . 1.423(6) yes
O41 . C27 . 1.451(4) yes
O41 . C241 . 1.423(4) yes
N1 . C2 4_656 1.323(3) yes
N1 . N2 . 1.354(3) yes
N2 . C9 . 1.336(4) yes
C1 . C2 . 1.458(4) yes
C2 . C3 . 1.492(4) yes
C3 . C4 . 1.397(4) yes
C3 . C8 . 1.398(4) yes
C4 . C5 . 1.389(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.383(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.393(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.388(4) yes
C7 . H71 . 0.950 no
C8 . H81 . 0.950 no
C9 . C10 . 1.496(4) yes
C10 . C11 . 1.390(4) yes
C10 . C15 . 1.392(4) yes
C11 . C12 . 1.387(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.375(5) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.373(6) yes
C13 . H131 . 0.950 no
C14 . C15 . 1.388(5) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C16 . C17 . 1.469(5) yes
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C17 . C18 . 1.539(5) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C18 . C19 . 1.436(5) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C20 . C21 . 1.480(6) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.536(5) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.478(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.428(5) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.470(3) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . C26 . 1.470(3) yes
C25 . C241 . 1.445(4) yes
C25 . H253 . 0.950 no
C25 . H254 . 0.950 no
C26 . C27 . 1.469(3) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C27 . H274 . 0.950 no
C161 . C171 . 1.419(5) yes
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C171 . C181 . 1.522(6) yes
C171 . H1711 . 0.950 no
C171 . H1712 . 0.950 no
C181 . C191 . 1.472(5) yes
C181 . H1811 . 0.950 no
C181 . H1812 . 0.950 no
C191 . H1911 . 0.950 no
C191 . H1912 . 0.950 no
C201 . C211 . 1.469(5) yes
C201 . H2011 . 0.950 no
C201 . H2012 . 0.950 no
C211 . C221 . 1.535(5) yes
C211 . H2111 . 0.950 no
C211 . H2112 . 0.950 no
C221 . C231 . 1.453(5) yes
C221 . H2211 . 0.950 no
C221 . H2212 . 0.950 no
C231 . H2311 . 0.950 no
C231 . H2312 . 0.950 no
C241 . H2411 . 0.950 no
C241 . H2412 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 4_646 P1 . C1 . 99.96(13) yes
O1 . Na1 . O3 . 106.12(9) yes
O1 . Na1 . O21 . 118.2(3) yes
O3 . Na1 . O21 . 94.3(3) yes
O1 . Na1 . N1 . 104.39(8) yes
O3 . Na1 . N1 . 96.33(8) yes
O21 . Na1 . N1 . 131.0(3) yes
O1 . Na1 . N2 . 124.30(9) yes
O3 . Na1 . N2 . 110.08(9) yes
O21 . Na1 . N2 . 99.9(3) yes
N1 . Na1 . N2 . 32.11(7) yes
O1 . Na1 . O2 . 111.46(19) yes
O1 . Na1 . O3 . 106.12(9) yes
O2 . Na1 . O3 . 87.5(2) yes
O1 . Na1 . N1 . 104.39(8) yes
O2 . Na1 . N1 . 141.3(2) yes
O3 . Na1 . N1 . 96.33(8) yes
O1 . Na1 . N2 . 124.30(9) yes
O2 . Na1 . N2 . 111.0(2) yes
O3 . Na1 . N2 . 110.08(9) yes
N1 . Na1 . N2 . 32.11(7) yes
Na1 . O1 . C1 . 157.47(19) yes
Na1 . O2 . C16 . 128.3(4) yes
Na1 . O2 . C19 . 124.2(4) yes
C16 . O2 . C19 . 107.28(7) yes
Na1 . O3 . C20 . 117.2(4) yes
Na1 . O3 . C23 . 115.6(4) yes
C20 . O3 . C23 . 107.14(7) yes
Na1 . O3 . C201 . 122.2(3) yes
Na1 . O3 . C231 . 114.1(3) yes
C201 . O3 . C231 . 107.11(7) yes
C24 . O4 . C27 . 107.34(7) yes
Na1 . O21 . C161 . 125.0(7) yes
Na1 . O21 . C191 . 126.8(7) yes
C161 . O21 . C191 . 107.29(7) yes
C27 . O41 . C241 . 107.49(7) yes
Na1 . N1 . C2 4_656 155.33(19) yes
Na1 . N1 . N2 . 78.84(14) yes
C2 4_656 N1 . N2 . 125.2(2) yes
N1 . N2 . Na1 . 69.05(14) yes
N1 . N2 . C9 . 122.1(2) yes
Na1 . N2 . C9 . 166.1(2) yes
P1 . C1 . O1 . 119.3(2) yes
P1 . C1 . C2 . 118.84(19) yes
O1 . C1 . C2 . 121.9(2) yes
C1 . C2 . N1 4_646 126.1(2) yes
C1 . C2 . C3 . 120.6(2) yes
N1 4_646 C2 . C3 . 113.3(2) yes
C2 . C3 . C4 . 121.9(2) yes
C2 . C3 . C8 . 119.5(2) yes
C4 . C3 . C8 . 118.6(3) yes
C3 . C4 . C5 . 120.5(3) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.8 no
C4 . C5 . C6 . 120.5(3) yes
C4 . C5 . H51 . 120.0 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 119.6(3) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . C8 . 120.0(3) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 120.1 no
C3 . C8 . C7 . 120.7(3) yes
C3 . C8 . H81 . 119.3 no
C7 . C8 . H81 . 120.0 no
P1 4_656 C9 . N2 . 127.6(2) yes
P1 4_656 C9 . C10 . 118.9(2) yes
N2 . C9 . C10 . 113.5(2) yes
C9 . C10 . C11 . 121.2(3) yes
C9 . C10 . C15 . 121.7(3) yes
C11 . C10 . C15 . 117.1(3) yes
C10 . C11 . C12 . 121.6(3) yes
C10 . C11 . H111 . 119.1 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 120.4(3) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . C14 . 119.1(3) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 120.6(3) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 119.5 no
C10 . C15 . C14 . 121.2(3) yes
C10 . C15 . H151 . 119.2 no
C14 . C15 . H151 . 119.6 no
O2 . C16 . C17 . 106.88(7) yes
O2 . C16 . H161 . 109.7 no
C17 . C16 . H161 . 109.7 no
O2 . C16 . H162 . 111.4 no
C17 . C16 . H162 . 109.7 no
H161 . C16 . H162 . 109.5 no
C16 . C17 . C18 . 104.77(7) yes
C16 . C17 . H171 . 111.2 no
C18 . C17 . H171 . 108.6 no
C16 . C17 . H172 . 111.0 no
C18 . C17 . H172 . 111.7 no
H171 . C17 . H172 . 109.5 no
C17 . C18 . C19 . 104.57(7) yes
C17 . C18 . H181 . 109.3 no
C19 . C18 . H181 . 110.4 no
C17 . C18 . H182 . 112.6 no
C19 . C18 . H182 . 110.5 no
H181 . C18 . H182 . 109.5 no
C18 . C19 . O2 . 106.60(7) yes
C18 . C19 . H191 . 110.7 no
O2 . C19 . H191 . 108.9 no
C18 . C19 . H192 . 110.2 no
O2 . C19 . H192 . 111.0 no
H191 . C19 . H192 . 109.5 no
O3 . C20 . C21 . 106.66(7) yes
O3 . C20 . H201 . 111.3 no
C21 . C20 . H201 . 110.9 no
O3 . C20 . H202 . 110.0 no
C21 . C20 . H202 . 108.4 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 104.58(7) yes
C20 . C21 . H211 . 112.4 no
C22 . C21 . H211 . 111.4 no
C20 . C21 . H212 . 109.4 no
C22 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 104.58(7) yes
C21 . C22 . H221 . 110.0 no
C23 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 111.9 no
C23 . C22 . H222 . 111.2 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . O3 . 106.64(7) yes
C22 . C23 . H231 . 111.1 no
O3 . C23 . H231 . 110.7 no
C22 . C23 . H232 . 110.0 no
O3 . C23 . H232 . 108.9 no
H231 . C23 . H232 . 109.5 no
O4 . C24 . C25 . 106.65(7) yes
O4 . C24 . H241 . 108.8 no
C25 . C24 . H241 . 111.7 no
O4 . C24 . H242 . 110.5 no
C25 . C24 . H242 . 109.7 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 104.54(7) yes
C24 . C25 . H251 . 109.2 no
C26 . C25 . H251 . 110.7 no
C24 . C25 . H252 . 111.9 no
C26 . C25 . H252 . 110.9 no
H251 . C25 . H252 . 109.5 no
C26 . C25 . C241 . 104.37(7) yes
C26 . C25 . H253 . 111.0 no
C241 . C25 . H253 . 111.6 no
C26 . C25 . H254 . 110.5 no
C241 . C25 . H254 . 109.8 no
H253 . C25 . H254 . 109.5 no
C25 . C26 . C27 . 104.51(5) yes
C25 . C26 . H261 . 110.8 no
C27 . C26 . H261 . 110.3 no
C25 . C26 . H262 . 110.4 no
C27 . C26 . H262 . 111.3 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . O4 . 106.76(7) yes
C26 . C27 . H271 . 110.5 no
O4 . C27 . H271 . 108.5 no
C26 . C27 . H272 . 109.5 no
O4 . C27 . H272 . 112.0 no
H271 . C27 . H272 . 109.5 no
C26 . C27 . O41 . 106.75(7) yes
C26 . C27 . H273 . 110.7 no
O41 . C27 . H273 . 109.1 no
C26 . C27 . H274 . 109.6 no
O41 . C27 . H274 . 111.2 no
H273 . C27 . H274 . 109.5 no
O21 . C161 . C171 . 106.78(7) yes
O21 . C161 . H1611 . 109.9 no
C171 . C161 . H1611 . 110.2 no
O21 . C161 . H1612 . 109.1 no
C171 . C161 . H1612 . 111.4 no
H1611 . C161 . H1612 . 109.5 no
C161 . C171 . C181 . 104.72(7) yes
C161 . C171 . H1711 . 109.9 no
C181 . C171 . H1711 . 110.7 no
C161 . C171 . H1712 . 110.0 no
C181 . C171 . H1712 . 111.9 no
H1711 . C171 . H1712 . 109.5 no
C171 . C181 . C191 . 104.66(7) yes
C171 . C181 . H1811 . 109.6 no
C191 . C181 . H1811 . 111.3 no
C171 . C181 . H1812 . 110.2 no
C191 . C181 . H1812 . 111.5 no
H1811 . C181 . H1812 . 109.5 no
C181 . C191 . O21 . 106.71(7) yes
C181 . C191 . H1911 . 109.6 no
O21 . C191 . H1911 . 110.7 no
C181 . C191 . H1912 . 109.2 no
O21 . C191 . H1912 . 111.0 no
H1911 . C191 . H1912 . 109.5 no
O3 . C201 . C211 . 106.50(7) yes
O3 . C201 . H2011 . 110.4 no
C211 . C201 . H2011 . 109.5 no
O3 . C201 . H2012 . 110.6 no
C211 . C201 . H2012 . 110.3 no
H2011 . C201 . H2012 . 109.5 no
C201 . C211 . C221 . 104.47(7) yes
C201 . C211 . H2111 . 110.8 no
C221 . C211 . H2111 . 111.0 no
C201 . C211 . H2112 . 111.3 no
C221 . C211 . H2112 . 109.8 no
H2111 . C211 . H2112 . 109.5 no
C211 . C221 . C231 . 104.43(7) yes
C211 . C221 . H2211 . 110.5 no
C231 . C221 . H2211 . 109.9 no
C211 . C221 . H2212 . 111.6 no
C231 . C221 . H2212 . 110.8 no
H2211 . C221 . H2212 . 109.5 no
C221 . C231 . O3 . 106.48(7) yes
C221 . C231 . H2311 . 110.8 no
O3 . C231 . H2311 . 109.6 no
C221 . C231 . H2312 . 110.5 no
O3 . C231 . H2312 . 110.0 no
H2311 . C231 . H2312 . 109.5 no
C25 . C241 . O41 . 106.71(7) yes
C25 . C241 . H2411 . 110.7 no
O41 . C241 . H2411 . 109.3 no
C25 . C241 . H2412 . 109.1 no
O41 . C241 . H2412 . 111.5 no
H2411 . C241 . H2412 . 109.5 no


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
O2 Na1 O1 C1 72.7(5) . . . . no
O3 Na1 O1 C1 166.5(5) . . . . no
N1 Na1 O1 C1 -92.4(5) . . . . no
N2 Na1 O1 C1 -64.5(5) . . . . no
O1 Na1 O2 C16 -37.3(8) . . . . no
O1 Na1 O2 C19 148.7(7) . . . . no
O3 Na1 O2 C16 -143.6(7) . . . . no
O3 Na1 O2 C19 42.4(7) . . . . no
N1 Na1 O2 C16 119.3(6) . . . . no
N1 Na1 O2 C19 -54.7(9) . . . . no
N2 Na1 O2 C16 105.8(7) . . . . no
N2 Na1 O2 C19 -68.2(8) . . . . no
O1 Na1 O3 C201 103.1(3) . . . . no
O1 Na1 O3 C231 -28.4(3) . . . . no
O2 Na1 O3 C201 -145.3(4) . . . . no
O2 Na1 O3 C231 83.3(4) . . . . no
N1 Na1 O3 C201 -3.9(3) . . . . no
N1 Na1 O3 C231 -135.4(3) . . . . no
N2 Na1 O3 C201 -33.8(3) . . . . no
N2 Na1 O3 C231 -165.3(3) . . . . no
O1 Na1 N1 N2 133.29(15) . . . . no
O2 Na1 N1 N2 -24.3(4) . . . . no
O3 Na1 N1 N2 -118.24(15) . . . . no
O1 Na1 N2 N1 -58.59(17) . . . . no
O2 Na1 N2 N1 164.0(2) . . . . no
O3 Na1 N2 N1 68.79(16) . . . . no
Na1 O1 C1 P1 172.9(3) . . . . no
Na1 O1 C1 C2 -7.8(6) . . . . no
Na1 O2 C16 C17 -150.1(6) . . . . no
C19 O2 C16 C17 24.7(9) . . . . no
Na1 O2 C19 C18 142.0(6) . . . . no
C16 O2 C19 C18 -33.1(10) . . . . no
Na1 O3 C201 C211 -103.6(4) . . . . no
C231 O3 C201 C211 30.6(6) . . . . no
Na1 O3 C231 C221 104.1(5) . . . . no
C201 O3 C231 C221 -34.4(6) . . . . no
C27 O41 C241 C25 -19.8(7) . . . . no
C241 O41 C27 C26 0.4(7) . . . . no
Na1 N1 N2 C9 170.7(3) . . . . no
N1 N2 C9 C10 -178.6(2) . . . . no
O1 C1 C2 C3 3.4(4) . . . . no
P1 C1 C2 C3 -177.32(19) . . . . no
C1 C2 C3 C8 -139.9(3) . . . . no
C1 C2 C3 C4 43.3(4) . . . . no
C2 C3 C4 C5 176.8(3) . . . . no
C4 C3 C8 C7 -0.8(4) . . . . no
C8 C3 C4 C5 0.0(4) . . . . no
C2 C3 C8 C7 -177.7(3) . . . . no
C3 C4 C5 C6 0.8(5) . . . . no
C4 C5 C6 C7 -0.7(5) . . . . no
C5 C6 C7 C8 -0.1(5) . . . . no
C6 C7 C8 C3 0.9(5) . . . . no
N2 C9 C10 C11 13.3(4) . . . . no
N2 C9 C10 C15 -165.5(3) . . . . no
C9 C10 C15 C14 179.9(4) . . . . no
C11 C10 C15 C14 1.0(5) . . . . no
C15 C10 C11 C12 -0.5(4) . . . . no
C9 C10 C11 C12 -179.3(3) . . . . no
C10 C11 C12 C13 -0.7(5) . . . . no
C11 C12 C13 C14 1.3(6) . . . . no
C12 C13 C14 C15 -0.7(7) . . . . no
C13 C14 C15 C10 -0.5(7) . . . . no
O2 C16 C17 C18 -7.2(9) . . . . no
C16 C17 C18 C19 -12.1(10) . . . . no
C17 C18 C19 O2 27.3(10) . . . . no
O3 C201 C211 C221 -14.8(7) . . . . no
C201 C211 C221 C231 -5.3(8) . . . . no
C211 C221 C231 O3 23.8(7) . . . . no
C241 C25 C26 C27 -30.3(5) . . . . no
C26 C25 C241 O41 31.2(5) . . . . no
C25 C26 C27 O41 18.6(5) . . . . no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
