# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_pro61_a
_database_code_depnum_ccdc_archive 'CCDC 1544892'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.16 svn.r3264 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        '[(THF)4Mg(OCP)2]'
_chemical_formula_moiety         'C18 H32 Mg O6 P2'
_chemical_formula_sum            'C18 H32 Mg O6 P2'
_chemical_formula_weight         430.68
_chemical_melting_point          ?
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5504(9)
_cell_length_b                   14.2261(19)
_cell_length_c                   11.0598(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.837(4)
_cell_angle_gamma                90
_cell_volume                     1176.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1751
_cell_measurement_temperature    225
_cell_measurement_theta_max      23.748
_cell_measurement_theta_min      2.722
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.6462
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0481 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.8550.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6606
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_temperature      225
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1425
_reflns_number_total             2166
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.043
_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)+(0.0570P)²+0.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Rigid body (RIGU) restrains
 C007, C008, C009, C00A, C2, C0AA, C1AA, C1, C2A, C1AB, C0AB, C1A, C0, C00B,
 C3, C4, O004, O003
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C0AB)=
 Sof(H0AC)=Sof(H0AD)=Sof(C1A)=Sof(H1AE)=Sof(H1AF)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=
 Sof(H1AB)=Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(1)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C00B)=Sof(H00I)=Sof(H00J)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=1-FVAR(2)
 Sof(C007)=Sof(H00A)=Sof(H00B)=Sof(C008)=Sof(H00C)=Sof(H00D)=Sof(C009)=
 Sof(H00E)=Sof(H00F)=Sof(C00A)=Sof(H00G)=Sof(H00H)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C009(H00E,H00F), C00A(H00G,H00H), C2(H2A,
 H2B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C1(H1A,H1B), C2A(H2AA,H2AB), C1AB(H1AC,
 H1AD), C0AB(H0AC,H0AD), C1A(H1AE,H1AF), C0(H0A,H0B), C00B(H00I,H00J), C3(H3A,
 H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mg01 Mg 0.5000 0.5000 0.5000 0.0417(3) Uani 1 2 d S T P A .
P02 P 0.79199(12) 0.36338(8) 0.21198(8) 0.0984(4) Uani 1 1 d . . . . .
O003 O 0.6289(2) 0.46762(12) 0.67299(13) 0.0555(5) Uani 1 1 d . U . . .
O004 O 0.3511(2) 0.37668(11) 0.49956(14) 0.0538(5) Uani 1 1 d . U . . .
O005 O 0.6952(2) 0.43035(12) 0.42861(15) 0.0584(5) Uani 1 1 d . . . . .
C006 C 0.7365(3) 0.40157(17) 0.3348(2) 0.0497(6) Uani 1 1 d . . . . .
C007 C 0.167(2) 0.3562(14) 0.5289(19) 0.067(3) Uani 0.41(2) 1 d . U . A 1
H00A H 0.1594 0.3758 0.6130 0.080 Uiso 0.41(2) 1 calc R . . A 1
H00B H 0.0802 0.3937 0.4750 0.080 Uiso 0.41(2) 1 calc R . . A 1
C008 C 0.4062(18) 0.2781(10) 0.4763(15) 0.069(3) Uani 0.41(2) 1 d . U . A 1
H00C H 0.4263 0.2719 0.3910 0.083 Uiso 0.41(2) 1 calc R . . A 1
H00D H 0.5187 0.2638 0.5283 0.083 Uiso 0.41(2) 1 calc R . . A 1
C009 C 0.118(3) 0.2603(16) 0.516(3) 0.118(7) Uani 0.41(2) 1 d . U . A 1
H00E H 0.0726 0.2369 0.5894 0.142 Uiso 0.41(2) 1 calc R . . A 1
H00F H 0.0268 0.2506 0.4452 0.142 Uiso 0.41(2) 1 calc R . . A 1
C00A C 0.279(2) 0.2163(10) 0.500(2) 0.107(5) Uani 0.41(2) 1 d . U . A 1
H00G H 0.3231 0.1807 0.5737 0.128 Uiso 0.41(2) 1 calc R . . A 1
H00H H 0.2567 0.1717 0.4321 0.128 Uiso 0.41(2) 1 calc R . . A 1
C2 C 0.5472(7) 0.4159(4) 0.7712(4) 0.0758(18) Uani 0.562(5) 1 d . U . B 1
H2A H 0.4355 0.4460 0.7862 0.091 Uiso 0.562(5) 1 calc R . . B 1
H2B H 0.5223 0.3503 0.7476 0.091 Uiso 0.562(5) 1 calc R . . B 1
C0AA C 0.8400(14) 0.4516(11) 0.8475(9) 0.102(3) Uani 0.562(5) 1 d . U . B 1
H0AA H 0.9334 0.4047 0.8709 0.122 Uiso 0.562(5) 1 calc R . . B 1
H0AB H 0.8755 0.5108 0.8894 0.122 Uiso 0.562(5) 1 calc R . . B 1
C1AA C 0.6790(14) 0.4211(13) 0.8780(8) 0.126(4) Uani 0.562(5) 1 d . U . B 1
H1AA H 0.6381 0.4645 0.9372 0.152 Uiso 0.562(5) 1 calc R . . B 1
H1AB H 0.6943 0.3590 0.9162 0.152 Uiso 0.562(5) 1 calc R . . B 1
C1 C 0.8137(7) 0.4656(7) 0.7134(5) 0.111(3) Uani 0.562(5) 1 d . U . B 1
H1A H 0.8688 0.5249 0.6930 0.133 Uiso 0.562(5) 1 calc R . . B 1
H1B H 0.8698 0.4142 0.6736 0.133 Uiso 0.562(5) 1 calc R . . B 1
C2A C 0.6968(13) 0.3828(6) 0.7075(6) 0.094(3) Uani 0.438(5) 1 d . U . B 2
H2AA H 0.7653 0.3576 0.6457 0.113 Uiso 0.438(5) 1 calc R . . B 2
H2AB H 0.6003 0.3387 0.7178 0.113 Uiso 0.438(5) 1 calc R . . B 2
C1AB C 0.813(3) 0.3962(11) 0.8236(11) 0.124(6) Uani 0.438(5) 1 d . U . B 2
H1AC H 0.9382 0.4037 0.8103 0.148 Uiso 0.438(5) 1 calc R . . B 2
H1AD H 0.8044 0.3428 0.8785 0.148 Uiso 0.438(5) 1 calc R . . B 2
C0AB C 0.742(3) 0.4868(8) 0.8762(8) 0.097(3) Uani 0.438(5) 1 d . U . B 2
H0AC H 0.6382 0.4743 0.9181 0.116 Uiso 0.438(5) 1 calc R . . B 2
H0AD H 0.8348 0.5186 0.9323 0.116 Uiso 0.438(5) 1 calc R . . B 2
C1A C 0.6935(9) 0.5405(5) 0.7652(5) 0.066(2) Uani 0.438(5) 1 d . U . B 2
H1AE H 0.7972 0.5741 0.7421 0.079 Uiso 0.438(5) 1 calc R . . B 2
H1AF H 0.5990 0.5860 0.7749 0.079 Uiso 0.438(5) 1 calc R . . B 2
C0 C 0.386(2) 0.2970(10) 0.4309(16) 0.114(5) Uani 0.59(2) 1 d . U . A 2
H0A H 0.4999 0.2680 0.4652 0.137 Uiso 0.59(2) 1 calc R . . A 2
H0B H 0.3934 0.3146 0.3460 0.137 Uiso 0.59(2) 1 calc R . . A 2
C00B C 0.2359(15) 0.2310(7) 0.4373(10) 0.086(3) Uani 0.59(2) 1 d . U . A 2
H00I H 0.2779 0.1659 0.4473 0.103 Uiso 0.59(2) 1 calc R . . A 2
H00J H 0.1464 0.2355 0.3645 0.103 Uiso 0.59(2) 1 calc R . . A 2
C3 C 0.161(2) 0.2668(11) 0.5527(18) 0.115(5) Uani 0.59(2) 1 d . U . A 2
H3A H 0.0321 0.2549 0.5458 0.138 Uiso 0.59(2) 1 calc R . . A 2
H3B H 0.2200 0.2347 0.6257 0.138 Uiso 0.59(2) 1 calc R . . A 2
C4 C 0.1981(19) 0.3709(10) 0.5606(15) 0.087(4) Uani 0.59(2) 1 d . U . A 2
H4A H 0.0981 0.4075 0.5186 0.105 Uiso 0.59(2) 1 calc R . . A 2
H4B H 0.2242 0.3921 0.6455 0.105 Uiso 0.59(2) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mg01 O003 2.0764(15) 3_666 ?
Mg01 O003 2.0765(15) . ?
Mg01 O004 2.0835(16) 3_666 ?
Mg01 O004 2.0835(16) . ?
Mg01 O005 2.0238(16) 3_666 ?
Mg01 O005 2.0238(16) . ?
P02 C006 1.572(3) . ?
O003 C2 1.512(5) . ?
O003 C1 1.407(5) . ?
O003 C2A 1.346(7) . ?
O003 C1A 1.489(6) . ?
O004 C007 1.501(16) . ?
O004 C008 1.495(14) . ?
O004 C0 1.410(11) . ?
O004 C4 1.417(12) . ?
O005 C006 1.195(3) . ?
C007 H00A 0.9800 . ?
C007 H00B 0.9800 . ?
C007 C009 1.41(2) . ?
C008 H00C 0.9800 . ?
C008 H00D 0.9800 . ?
C008 C00A 1.353(17) . ?
C009 H00E 0.9800 . ?
C009 H00F 0.9800 . ?
C009 C00A 1.40(3) . ?
C00A H00G 0.9800 . ?
C00A H00H 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C1AA 1.439(8) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA C1AA 1.375(14) . ?
C0AA C1 1.482(10) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A C1AB 1.467(13) . ?
C1AB H1AC 0.9800 . ?
C1AB H1AD 0.9800 . ?
C1AB C0AB 1.541(18) . ?
C0AB H0AC 0.9800 . ?
C0AB H0AD 0.9800 . ?
C0AB C1A 1.449(11) . ?
C1A H1AE 0.9800 . ?
C1A H1AF 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 C00B 1.483(12) . ?
C00B H00I 0.9800 . ?
C00B H00J 0.9800 . ?
C00B C3 1.55(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.508(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?

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
O003 Mg01 O003 180.00(9) 3_666 . ?
O003 Mg01 O004 89.98(6) . 3_666 ?
O003 Mg01 O004 90.02(6) . . ?
O003 Mg01 O004 90.02(6) 3_666 3_666 ?
O003 Mg01 O004 89.98(6) 3_666 . ?
O004 Mg01 O004 180.0 . 3_666 ?
O005 Mg01 O003 91.37(6) . 3_666 ?
O005 Mg01 O003 88.63(6) . . ?
O005 Mg01 O003 88.63(6) 3_666 3_666 ?
O005 Mg01 O003 91.37(6) 3_666 . ?
O005 Mg01 O004 89.51(6) 3_666 . ?
O005 Mg01 O004 90.49(6) . . ?
O005 Mg01 O004 90.49(6) 3_666 3_666 ?
O005 Mg01 O004 89.51(6) . 3_666 ?
O005 Mg01 O005 180.00(9) 3_666 . ?
C2 O003 Mg01 125.8(2) . . ?
C1 O003 Mg01 128.1(3) . . ?
C1 O003 C2 104.2(3) . . ?
C2A O003 Mg01 124.9(3) . . ?
C2A O003 C1A 110.7(4) . . ?
C1A O003 Mg01 123.1(3) . . ?
C007 O004 Mg01 132.8(7) . . ?
C008 O004 Mg01 128.9(6) . . ?
C008 O004 C007 98.2(10) . . ?
C0 O004 Mg01 122.4(5) . . ?
C0 O004 C4 115.9(8) . . ?
C4 O004 Mg01 121.5(6) . . ?
C006 O005 Mg01 142.76(15) . . ?
O005 C006 P02 179.6(2) . . ?
O004 C007 H00A 108.8 . . ?
O004 C007 H00B 108.8 . . ?
H00A C007 H00B 107.7 . . ?
C009 C007 O004 113.7(14) . . ?
C009 C007 H00A 108.8 . . ?
C009 C007 H00B 108.8 . . ?
O004 C008 H00C 109.5 . . ?
O004 C008 H00D 109.5 . . ?
H00C C008 H00D 108.1 . . ?
C00A C008 O004 110.8(12) . . ?
C00A C008 H00C 109.5 . . ?
C00A C008 H00D 109.5 . . ?
C007 C009 H00E 111.2 . . ?
C007 C009 H00F 111.2 . . ?
H00E C009 H00F 109.1 . . ?
C00A C009 C007 103.0(15) . . ?
C00A C009 H00E 111.2 . . ?
C00A C009 H00F 111.2 . . ?
C008 C00A C009 112.7(14) . . ?
C008 C00A H00G 109.1 . . ?
C008 C00A H00H 109.1 . . ?
C009 C00A H00G 109.1 . . ?
C009 C00A H00H 109.1 . . ?
H00G C00A H00H 107.8 . . ?
O003 C2 H2A 110.7 . . ?
O003 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C1AA C2 O003 105.1(5) . . ?
C1AA C2 H2A 110.7 . . ?
C1AA C2 H2B 110.7 . . ?
H0AA C0AA H0AB 108.6 . . ?
C1AA C0AA H0AA 110.4 . . ?
C1AA C0AA H0AB 110.4 . . ?
C1AA C0AA C1 106.6(6) . . ?
C1 C0AA H0AA 110.4 . . ?
C1 C0AA H0AB 110.4 . . ?
C2 C1AA H1AA 109.5 . . ?
C2 C1AA H1AB 109.5 . . ?
C0AA C1AA C2 110.5(6) . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 108.1 . . ?
O003 C1 C0AA 108.2(6) . . ?
O003 C1 H1A 110.1 . . ?
O003 C1 H1B 110.1 . . ?
C0AA C1 H1A 110.1 . . ?
C0AA C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O003 C2A H2AA 110.3 . . ?
O003 C2A H2AB 110.3 . . ?
O003 C2A C1AB 107.0(7) . . ?
H2AA C2A H2AB 108.6 . . ?
C1AB C2A H2AA 110.3 . . ?
C1AB C2A H2AB 110.3 . . ?
C2A C1AB H1AC 111.0 . . ?
C2A C1AB H1AD 111.0 . . ?
C2A C1AB C0AB 103.9(9) . . ?
H1AC C1AB H1AD 109.0 . . ?
C0AB C1AB H1AC 111.0 . . ?
C0AB C1AB H1AD 111.0 . . ?
C1AB C0AB H0AC 111.7 . . ?
C1AB C0AB H0AD 111.7 . . ?
H0AC C0AB H0AD 109.4 . . ?
C1A C0AB C1AB 100.5(9) . . ?
C1A C0AB H0AC 111.7 . . ?
C1A C0AB H0AD 111.7 . . ?
O003 C1A H1AE 111.0 . . ?
O003 C1A H1AF 111.0 . . ?
C0AB C1A O003 103.6(6) . . ?
C0AB C1A H1AE 111.0 . . ?
C0AB C1A H1AF 111.0 . . ?
H1AE C1A H1AF 109.0 . . ?
O004 C0 H0A 110.5 . . ?
O004 C0 H0B 110.5 . . ?
O004 C0 C00B 106.3(8) . . ?
H0A C0 H0B 108.7 . . ?
C00B C0 H0A 110.5 . . ?
C00B C0 H0B 110.5 . . ?
C0 C00B H00I 111.5 . . ?
C0 C00B H00J 111.5 . . ?
C0 C00B C3 101.5(8) . . ?
H00I C00B H00J 109.3 . . ?
C3 C00B H00I 111.5 . . ?
C3 C00B H00J 111.5 . . ?
C00B C3 H3A 110.4 . . ?
C00B C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C00B 106.5(10) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
O004 C4 C3 100.7(10) . . ?
O004 C4 H4A 111.6 . . ?
O004 C4 H4B 111.6 . . ?
C3 C4 H4A 111.6 . . ?
C3 C4 H4B 111.6 . . ?
H4A C4 H4B 109.4 . . ?

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
Mg01 O003 C2 C1AA -172.9(9) . . . . ?
Mg01 O003 C1 C0AA 172.3(7) . . . . ?
Mg01 O003 C2A C1AB 165.9(10) . . . . ?
Mg01 O003 C1A C0AB 169.7(8) . . . . ?
C0_b O004 C007_a C009_a 19(2) . . . . ?
Mg01 O004 C007 C009 180.0(14) . . . . ?
Mg01 O004 C008 C00A 172.0(12) . . . . ?
Mg01 O004 C0 C00B -170.6(5) . . . . ?
Mg01 O004 C4 C3 -170.3(8) . . . . ?
O003 C2 C1AA C0AA -13(2) . . . . ?
O003 C2A C1AB C0AB 23(2) . . . . ?
O004 C007 C009 C00A 10(3) . . . . ?
O004 C008 C00A C009 12(3) . . . . ?
O004 C0 C00B C3 -20.6(13) . . . . ?
C007 O004 C008 C00A -4.6(16) . . . . ?
C007 O004 C0 C00B -7.0(13) . . . . ?
C007 O004 C4 C3 54(4) . . . . ?
C007 C009 C00A C008 -13(3) . . . . ?
C008 O004 C007 C009 -3.6(19) . . . . ?
C008 O004 C0 C00B 75(2) . . . . ?
C008 O004 C4 C3 -7.4(13) . . . . ?
C2 O003 C1 C0AA -22.7(9) . . . . ?
C2 O003 C2A C1AB -78.0(11) . . . . ?
C2 O003 C1A C0AB 36.8(9) . . . . ?
C1AA C0AA C1 O003 16(2) . . . . ?
C1 O003 C2 C1AA 21.7(10) . . . . ?
C1 O003 C2A C1AB 45.9(11) . . . . ?
C1 O003 C1A C0AB -69.7(9) . . . . ?
C1 C0AA C1AA C2 -1(2) . . . . ?
C2A O003 C2 C1AA 72.3(10) . . . . ?
C2A O003 C1 C0AA -72.1(9) . . . . ?
C2A O003 C1A C0AB -22.9(11) . . . . ?
C2A C1AB C0AB C1A -36(2) . . . . ?
C1AB C0AB C1A O003 34.8(18) . . . . ?
C1A O003 C2 C1AA -42.0(9) . . . . ?
C1A O003 C1 C0AA 58.8(8) . . . . ?
C1A O003 C2A C1AB -1.2(13) . . . . ?
C0 O004 C008 C00A -106(3) . . . . ?
C0 O004 C4 C3 14.8(15) . . . . ?
C0 C00B C3 C4 30.0(15) . . . . ?
C00B C3 C4 O004 -27.1(15) . . . . ?
C4 O004 C007 C009 -125(6) . . . . ?
C4 O004 C008 C00A 10.8(17) . . . . ?
C4 O004 C0 C00B 4.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_naocp_di-benzo-crownether_thf
_database_code_depnum_ccdc_archive 'CCDC 1544893'
_audit_update_record             
;
2017-04-19 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Na(OCP)(dibenzo-18-crown-6)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Na O8 P'
_chemical_formula_sum            'C25 H32 Na O8 P'
_chemical_formula_weight         514.47

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4637(12)
_cell_length_b                   10.0585(13)
_cell_length_c                   27.632(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2630.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3168
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.73

_exptl_crystal_description       'rectangular needles'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13511
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.73
_reflns_number_total             3168
_reflns_number_gt                1979
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0138P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), 2254 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(12)
_refine_ls_number_reflns         3168
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_restrained_S_all      0.813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.35121(9) -0.26673(8) 0.90596(3) 0.0347(2) Uani 1 1 d . . .
C1 C -0.2509(3) -0.1734(3) 0.87522(11) 0.0292(8) Uani 1 1 d . . .
O1 O -0.1755(2) -0.1017(2) 0.85153(8) 0.0563(7) Uani 1 1 d . . .
Na1 Na 0.00547(11) 0.04527(10) 0.86430(4) 0.0274(3) Uani 1 1 d . . .
O2 O -0.1525(2) 0.24867(18) 0.90158(7) 0.0303(5) Uani 1 1 d . . .
O3 O -0.0140(2) 0.10186(18) 0.95885(6) 0.0275(5) Uani 1 1 d . . .
O4 O 0.1268(2) -0.10716(18) 0.92314(6) 0.0292(5) Uani 1 1 d . . .
O5 O 0.20452(18) -0.11479(18) 0.82869(7) 0.0239(5) Uani 1 1 d . . .
O6 O 0.0729(2) 0.03582(19) 0.76960(7) 0.0249(5) Uani 1 1 d . . .
O7 O -0.1354(2) 0.19799(19) 0.80403(7) 0.0291(5) Uani 1 1 d . . .
C2 C -0.0897(3) 0.3162(3) 0.93958(11) 0.0264(8) Uani 1 1 d . . .
C3 C -0.0111(3) 0.2344(3) 0.97075(10) 0.0266(7) Uani 1 1 d . . .
C4 C 0.0555(3) 0.0106(3) 0.99127(10) 0.0317(8) Uani 1 1 d . . .
H4A H 0.0064 0.0081 1.0229 0.038 Uiso 1 1 calc R . .
H4B H 0.1548 0.0379 0.9967 0.038 Uiso 1 1 calc R . .
C5 C 0.0497(3) -0.1222(3) 0.96736(10) 0.0328(8) Uani 1 1 d . . .
H5A H 0.0938 -0.1909 0.9881 0.039 Uiso 1 1 calc R . .
H5B H -0.0494 -0.1482 0.9607 0.039 Uiso 1 1 calc R . .
C6 C 0.1689(3) -0.2295(3) 0.90176(10) 0.0324(8) Uani 1 1 d . . .
H6A H 0.0868 -0.2746 0.8868 0.039 Uiso 1 1 calc R . .
H6B H 0.2103 -0.2893 0.9264 0.039 Uiso 1 1 calc R . .
C7 C 0.2768(3) -0.1946(3) 0.86402(11) 0.0316(8) Uani 1 1 d . . .
H7A H 0.3558 -0.1441 0.8786 0.038 Uiso 1 1 calc R . .
H7B H 0.3153 -0.2761 0.8489 0.038 Uiso 1 1 calc R . .
C8 C 0.2869(3) -0.0622(3) 0.79230(10) 0.0223(7) Uani 1 1 d . . .
C9 C 0.2140(3) 0.0193(3) 0.75929(11) 0.0218(7) Uani 1 1 d . . .
C10 C -0.0089(3) 0.1164(3) 0.73723(10) 0.0260(7) Uani 1 1 d . . .
H10A H -0.0154 0.0741 0.7050 0.031 Uiso 1 1 calc R . .
H10B H 0.0344 0.2054 0.7335 0.031 Uiso 1 1 calc R . .
C11 C -0.1513(3) 0.1270(3) 0.75989(10) 0.0315(8) Uani 1 1 d . . .
H11A H -0.2168 0.1748 0.7380 0.038 Uiso 1 1 calc R . .
H11B H -0.1902 0.0373 0.7662 0.038 Uiso 1 1 calc R . .
C12 C -0.2660(3) 0.2337(3) 0.82659(11) 0.0367(9) Uani 1 1 d . . .
H12A H -0.3147 0.1535 0.8390 0.044 Uiso 1 1 calc R . .
H12B H -0.3288 0.2787 0.8031 0.044 Uiso 1 1 calc R . .
C13 C -0.2303(3) 0.3255(3) 0.86738(12) 0.0400(9) Uani 1 1 d . . .
H13A H -0.1726 0.4010 0.8556 0.048 Uiso 1 1 calc R . .
H13B H -0.3175 0.3611 0.8823 0.048 Uiso 1 1 calc R . .
C14 C 0.0610(3) 0.2893(3) 1.00936(11) 0.0331(8) Uani 1 1 d . . .
H14 H 0.1155 0.2342 1.0301 0.040 Uiso 1 1 calc R . .
C15 C 0.0535(3) 0.4267(3) 1.01778(12) 0.0397(6) Uani 1 1 d . . .
H15 H 0.1024 0.4654 1.0443 0.048 Uiso 1 1 calc R . .
C16 C -0.0254(3) 0.5043(3) 0.98718(11) 0.0397(6) Uani 1 1 d . . .
H16 H -0.0311 0.5972 0.9931 0.048 Uiso 1 1 calc R . .
C17 C -0.0976(3) 0.4509(3) 0.94763(12) 0.0397(6) Uani 1 1 d . . .
H17 H -0.1510 0.5064 0.9267 0.048 Uiso 1 1 calc R . .
C18 C 0.4293(3) -0.0856(3) 0.78632(11) 0.0265(8) Uani 1 1 d . . .
H18 H 0.4799 -0.1387 0.8089 0.032 Uiso 1 1 calc R . .
C19 C 0.4975(4) -0.0300(3) 0.74674(12) 0.0331(8) Uani 1 1 d . . .
H19 H 0.5952 -0.0475 0.7420 0.040 Uiso 1 1 calc R . .
C20 C 0.4278(3) 0.0494(3) 0.71445(12) 0.0319(8) Uani 1 1 d . . .
H20 H 0.4772 0.0870 0.6878 0.038 Uiso 1 1 calc R . .
O8 O 0.18620(19) 0.19589(18) 0.86238(7) 0.0309(5) Uani 1 1 d . . .
C21 C 0.2849(3) 0.0752(3) 0.72049(11) 0.0257(8) Uani 1 1 d . . .
H21 H 0.2362 0.1306 0.6982 0.031 Uiso 1 1 calc R . .
C22 C 0.1915(3) 0.3073(3) 0.83049(11) 0.0412(9) Uani 1 1 d . . .
H22A H 0.0977 0.3239 0.8158 0.049 Uiso 1 1 calc R . .
H22B H 0.2611 0.2922 0.8043 0.049 Uiso 1 1 calc R . .
C23 C 0.2355(3) 0.4224(3) 0.86180(12) 0.0382(9) Uani 1 1 d . . .
H23A H 0.1520 0.4681 0.8756 0.046 Uiso 1 1 calc R . .
H23B H 0.2920 0.4874 0.8431 0.046 Uiso 1 1 calc R . .
C24 C 0.3241(3) 0.3583(3) 0.90163(13) 0.0537(10) Uani 1 1 d . . .
H24A H 0.2884 0.3833 0.9341 0.064 Uiso 1 1 calc R . .
H24B H 0.4244 0.3854 0.8990 0.064 Uiso 1 1 calc R . .
C25 C 0.3075(3) 0.2085(3) 0.89293(12) 0.0465(10) Uani 1 1 d . . .
H25A H 0.3925 0.1718 0.8768 0.056 Uiso 1 1 calc R . .
H25B H 0.2927 0.1610 0.9239 0.056 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.582(3) . ?
C1 O1 1.208(3) . ?
O1 Na1 2.290(2) . ?
Na1 O8 2.286(2) . ?
Na1 O4 2.513(2) . ?
Na1 O7 2.629(2) . ?
Na1 O5 2.666(2) . ?
Na1 O3 2.680(2) . ?
Na1 O6 2.695(2) . ?
Na1 O2 2.735(2) . ?
O2 C2 1.385(3) . ?
O2 C13 1.426(3) . ?
O3 C3 1.373(3) . ?
O3 C4 1.441(3) . ?
O4 C6 1.422(3) . ?
O4 C5 1.432(3) . ?
O5 C8 1.378(3) . ?
O5 C7 1.437(3) . ?
O6 C9 1.375(3) . ?
O6 C10 1.434(3) . ?
O7 C11 1.421(3) . ?
O7 C12 1.430(3) . ?
C2 C17 1.375(4) . ?
C2 C3 1.404(4) . ?
C3 C14 1.382(4) . ?
C4 C5 1.492(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.502(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C18 1.378(3) . ?
C8 C9 1.408(4) . ?
C9 C21 1.384(4) . ?
C10 C11 1.490(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.495(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.403(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
O8 C22 1.426(3) . ?
O8 C25 1.431(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.504(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.533(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 P1 179.4(3) . . ?
C1 O1 Na1 138.1(2) . . ?
O8 Na1 O1 169.78(9) . . ?
O8 Na1 O4 94.44(8) . . ?
O1 Na1 O4 92.72(8) . . ?
O8 Na1 O7 88.71(7) . . ?
O1 Na1 O7 84.29(8) . . ?
O4 Na1 O7 176.68(8) . . ?
O8 Na1 O5 82.12(7) . . ?
O1 Na1 O5 94.68(8) . . ?
O4 Na1 O5 63.09(6) . . ?
O7 Na1 O5 118.51(7) . . ?
O8 Na1 O3 86.17(7) . . ?
O1 Na1 O3 103.66(8) . . ?
O4 Na1 O3 61.98(6) . . ?
O7 Na1 O3 117.30(7) . . ?
O5 Na1 O3 122.45(7) . . ?
O8 Na1 O6 79.84(7) . . ?
O1 Na1 O6 90.27(8) . . ?
O4 Na1 O6 119.90(7) . . ?
O7 Na1 O6 61.68(6) . . ?
O5 Na1 O6 56.84(6) . . ?
O3 Na1 O6 165.97(7) . . ?
O8 Na1 O2 85.53(7) . . ?
O1 Na1 O2 97.60(8) . . ?
O4 Na1 O2 117.55(7) . . ?
O7 Na1 O2 61.60(6) . . ?
O5 Na1 O2 167.64(7) . . ?
O3 Na1 O2 55.71(6) . . ?
O6 Na1 O2 121.43(7) . . ?
C2 O2 C13 117.3(2) . . ?
C2 O2 Na1 114.67(16) . . ?
C13 O2 Na1 115.98(17) . . ?
C3 O3 C4 117.4(2) . . ?
C3 O3 Na1 115.99(16) . . ?
C4 O3 Na1 116.06(15) . . ?
C6 O4 C5 113.9(2) . . ?
C6 O4 Na1 112.78(16) . . ?
C5 O4 Na1 112.57(15) . . ?
C8 O5 C7 116.1(2) . . ?
C8 O5 Na1 115.94(16) . . ?
C7 O5 Na1 115.02(16) . . ?
C9 O6 C10 117.6(2) . . ?
C9 O6 Na1 115.81(16) . . ?
C10 O6 Na1 117.26(15) . . ?
C11 O7 C12 114.1(2) . . ?
C11 O7 Na1 107.68(15) . . ?
C12 O7 Na1 107.99(16) . . ?
C17 C2 O2 125.6(3) . . ?
C17 C2 C3 120.5(3) . . ?
O2 C2 C3 113.9(2) . . ?
O3 C3 C14 125.6(3) . . ?
O3 C3 C2 114.3(3) . . ?
C14 C3 C2 120.1(3) . . ?
O3 C4 C5 106.2(2) . . ?
O3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
O3 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O4 C5 C4 105.3(2) . . ?
O4 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
O4 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O4 C6 C7 106.0(2) . . ?
O4 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
O4 C6 H6B 110.5 . . ?
C7 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
O5 C7 C6 106.2(2) . . ?
O5 C7 H7A 110.5 . . ?
C6 C7 H7A 110.5 . . ?
O5 C7 H7B 110.5 . . ?
C6 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O5 C8 C18 125.1(3) . . ?
O5 C8 C9 114.8(3) . . ?
C18 C8 C9 120.1(3) . . ?
O6 C9 C21 125.6(3) . . ?
O6 C9 C8 114.4(3) . . ?
C21 C9 C8 120.0(3) . . ?
O6 C10 C11 105.5(2) . . ?
O6 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
O6 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?
O7 C11 C10 107.5(2) . . ?
O7 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
O7 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O7 C12 C13 106.8(2) . . ?
O7 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O7 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
O2 C13 C12 106.3(2) . . ?
O2 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
O2 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C3 C14 C15 119.8(3) . . ?
C3 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C2 C17 C16 118.7(3) . . ?
C2 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C8 C18 C19 118.7(3) . . ?
C8 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 O8 C25 105.5(2) . . ?
C22 O8 Na1 124.15(17) . . ?
C25 O8 Na1 130.22(18) . . ?
C9 C21 C20 119.4(3) . . ?
C9 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O8 C22 C23 105.0(2) . . ?
O8 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
O8 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C22 C23 C24 104.0(2) . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C23 C24 C25 104.2(3) . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O8 C25 C24 105.2(2) . . ?
O8 C25 H25A 110.7 . . ?
C24 C25 H25A 110.7 . . ?
O8 C25 H25B 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.043
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
