# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_X8_18108_t5
_database_code_depnum_ccdc_archive 'CCDC 1882890'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H29 O2 P'
_chemical_formula_weight         356.42

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   6.4762(6)
_cell_length_b                   7.8291(7)
_cell_length_c                   18.9197(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.615(3)
_cell_angle_gamma                90
_cell_volume                     958.28(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6009
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      23.08

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   0.687769
_exptl_transmission_factor_max   0.746070
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5983
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.077
_diffrn_reflns_theta_max         30.790
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5983
_reflns_number_gt                5347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.1564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 2153 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5983
_refine_ls_number_parameters     230
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.31978(12) 0.44331(9) 0.74266(4) 0.01371(14) Uani 1 1 d . . . . .
O1 O 0.6564(4) 0.2662(3) 0.79553(14) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.5724(4) 0.4042(4) 0.79536(16) 0.0157(6) Uani 1 1 d . . . . .
O2 O 0.6178(4) 0.5288(3) 0.65157(12) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.4364(5) 0.5453(4) 0.66333(15) 0.0148(6) Uani 1 1 d . . . . .
C3 C 0.2473(5) 0.2271(4) 0.70489(16) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.6484(5) 0.5485(4) 0.84366(14) 0.0131(5) Uani 1 1 d . . . . .
C12 C 0.8552(5) 0.4998(4) 0.88161(16) 0.0162(6) Uani 1 1 d . . . . .
H12A H 0.8385 0.3926 0.9085 0.019 Uiso 1 1 calc R U . . .
H12B H 0.9609 0.4804 0.8463 0.019 Uiso 1 1 calc R U . . .
C13 C 0.6739(5) 0.7172(4) 0.80250(15) 0.0151(6) Uani 1 1 d . . . . .
H13A H 0.7758 0.7010 0.7657 0.018 Uiso 1 1 calc R U . . .
H13B H 0.5401 0.7495 0.7788 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4860(5) 0.5780(4) 0.89972(15) 0.0140(6) Uani 1 1 d . . . . .
H14A H 0.3520 0.6097 0.8760 0.017 Uiso 1 1 calc R U . . .
H14B H 0.4659 0.4712 0.9266 0.017 Uiso 1 1 calc R U . . .
C15 C 0.9261(5) 0.6425(4) 0.93201(16) 0.0168(6) Uani 1 1 d . . . . .
H15 H 1.0610 0.6097 0.9561 0.020 Uiso 1 1 calc R U . . .
C16 C 0.9542(5) 0.8089(4) 0.89030(18) 0.0200(6) Uani 1 1 d . . . . .
H16A H 1.0599 0.7922 0.8547 0.024 Uiso 1 1 calc R U . . .
H16B H 1.0023 0.9010 0.9229 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7471(5) 0.8599(4) 0.85312(16) 0.0167(6) Uani 1 1 d . . . . .
H17 H 0.7647 0.9681 0.8260 0.020 Uiso 1 1 calc R U . . .
C18 C 0.5860(5) 0.8864(4) 0.90894(16) 0.0164(6) Uani 1 1 d . . . . .
H18A H 0.6315 0.9792 0.9416 0.020 Uiso 1 1 calc R U . . .
H18B H 0.4524 0.9203 0.8855 0.020 Uiso 1 1 calc R U . . .
C19 C 0.5581(5) 0.7212(4) 0.95075(16) 0.0160(6) Uani 1 1 d . . . . .
H19 H 0.4521 0.7394 0.9868 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7653(5) 0.6721(4) 0.98813(16) 0.0181(6) Uani 1 1 d . . . . .
H20A H 0.7484 0.5668 1.0163 0.022 Uiso 1 1 calc R U . . .
H20B H 0.8123 0.7647 1.0206 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2960(5) 0.6507(4) 0.61532(15) 0.0148(6) Uani 1 1 d . . . . .
C22 C 0.3693(5) 0.7107(4) 0.55115(16) 0.0187(6) Uani 1 1 d . . . . .
H22 H 0.5037 0.6795 0.5376 0.022 Uiso 1 1 calc R U . . .
C23 C 0.2475(6) 0.8146(4) 0.50761(16) 0.0230(7) Uani 1 1 d . . . . .
H23 H 0.2978 0.8548 0.4643 0.028 Uiso 1 1 calc R U . . .
C24 C 0.0511(6) 0.8602(4) 0.52738(18) 0.0229(7) Uani 1 1 d . . . . .
H24 H -0.0318 0.9335 0.4979 0.027 Uiso 1 1 calc R U . . .
C25 C -0.0245(5) 0.7993(4) 0.58985(18) 0.0212(7) Uani 1 1 d . . . . .
H25 H -0.1602 0.8289 0.6026 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0973(5) 0.6957(4) 0.63373(17) 0.0172(6) Uani 1 1 d . . . . .
H26 H 0.0453 0.6548 0.6767 0.021 Uiso 1 1 calc R U . . .
C31 C 0.2061(6) 0.1117(4) 0.76796(18) 0.0274(8) Uani 1 1 d . . . . .
H31A H 0.1564 0.0003 0.7508 0.041 Uiso 1 1 calc R U . . .
H31B H 0.1013 0.1644 0.7967 0.041 Uiso 1 1 calc R U . . .
H31C H 0.3343 0.0964 0.7968 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4060(6) 0.1457(5) 0.6583(2) 0.0311(8) Uani 1 1 d . . . . .
H32A H 0.3605 0.0304 0.6448 0.047 Uiso 1 1 calc R U . . .
H32B H 0.5399 0.1393 0.6845 0.047 Uiso 1 1 calc R U . . .
H32C H 0.4198 0.2151 0.6157 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0433(5) 0.2539(4) 0.66267(19) 0.0259(8) Uani 1 1 d . . . . .
H33A H 0.0649 0.3323 0.6233 0.039 Uiso 1 1 calc R U . . .
H33B H -0.0589 0.3026 0.6936 0.039 Uiso 1 1 calc R U . . .
H33C H -0.0071 0.1440 0.6440 0.039 Uiso 1 1 calc R U . . .


_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 C2 1.888(3) . ?
P1 C3 1.888(3) . ?
P1 C1 1.902(3) . ?
O1 C1 1.209(4) . ?
C1 C11 1.521(4) . ?
O2 C2 1.212(4) . ?
C2 C21 1.502(4) . ?
C3 C32 1.524(5) . ?
C3 C33 1.527(4) . ?
C3 C31 1.530(4) . ?
C11 C12 1.539(4) . ?
C11 C14 1.545(4) . ?
C11 C13 1.545(4) . ?
C12 C15 1.526(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C17 1.533(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.539(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(4) . ?
C15 C20 1.539(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.539(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.537(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.393(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C2 P1 C3 100.37(13) . . ?
C2 P1 C1 96.84(13) . . ?
C3 P1 C1 104.31(13) . . ?
O1 C1 C11 121.9(3) . . ?
O1 C1 P1 121.4(2) . . ?
C11 C1 P1 116.2(2) . . ?
O2 C2 C21 120.8(3) . . ?
O2 C2 P1 121.8(2) . . ?
C21 C2 P1 117.4(2) . . ?
C32 C3 C33 110.2(3) . . ?
C32 C3 C31 110.5(3) . . ?
C33 C3 C31 108.2(3) . . ?
C32 C3 P1 115.5(2) . . ?
C33 C3 P1 105.6(2) . . ?
C31 C3 P1 106.5(2) . . ?
C1 C11 C12 110.3(2) . . ?
C1 C11 C14 108.2(2) . . ?
C12 C11 C14 108.8(2) . . ?
C1 C11 C13 111.8(2) . . ?
C12 C11 C13 109.7(2) . . ?
C14 C11 C13 108.1(2) . . ?
C15 C12 C11 109.9(2) . . ?
C15 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C15 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C17 C13 C11 110.2(2) . . ?
C17 C13 H13A 109.6 . . ?
C11 C13 H13A 109.6 . . ?
C17 C13 H13B 109.6 . . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C19 C14 C11 110.1(2) . . ?
C19 C14 H14A 109.7 . . ?
C11 C14 H14A 109.7 . . ?
C19 C14 H14B 109.7 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C12 C15 C16 109.8(2) . . ?
C12 C15 C20 110.3(3) . . ?
C16 C15 C20 109.0(3) . . ?
C12 C15 H15 109.2 . . ?
C16 C15 H15 109.2 . . ?
C20 C15 H15 109.2 . . ?
C15 C16 C17 109.5(3) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C13 109.2(3) . . ?
C18 C17 C16 109.1(2) . . ?
C13 C17 C16 109.6(3) . . ?
C18 C17 H17 109.7 . . ?
C13 C17 H17 109.7 . . ?
C16 C17 H17 109.7 . . ?
C19 C18 C17 110.0(2) . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 109.2(3) . . ?
C18 C19 C14 109.3(2) . . ?
C20 C19 C14 109.9(3) . . ?
C18 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
C14 C19 H19 109.5 . . ?
C19 C20 C15 108.9(2) . . ?
C19 C20 H20A 109.9 . . ?
C15 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C15 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 C2 121.9(3) . . ?
C22 C21 C2 119.2(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_P8_18132
_database_code_depnum_ccdc_archive 'CCDC 1882892'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H28 Cl3 O P Ru'
_chemical_formula_weight         534.82

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   15.7335(9)
_cell_length_b                   7.0904(4)
_cell_length_c                   20.8392(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.282(2)
_cell_angle_gamma                90
_cell_volume                     2242.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      31.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   0.6790
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173034
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         31.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7510
_reflns_number_gt                6855
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+8.8459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7510
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.002
_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_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
Ru1 Ru 0.66225(2) 0.61546(3) 0.58944(2) 0.01810(6) Uani 1 1 d . . . . .
Cl1 Cl 0.83421(6) 0.26813(12) 0.66818(5) 0.0338(2) Uani 1 1 d . . . . .
Cl2 Cl 0.68936(5) 0.40338(13) 0.50662(4) 0.02908(17) Uani 1 1 d . . . . .
Cl3 Cl 0.61652(5) 0.34544(11) 0.64194(4) 0.02360(15) Uani 1 1 d . . . . .
P1 P 0.80535(5) 0.55039(13) 0.64984(4) 0.02268(16) Uani 1 1 d . . . . .
O1 O 0.84075(17) 0.8233(3) 0.73375(14) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.8284(2) 0.6537(5) 0.73553(17) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.8305(2) 0.5458(6) 0.79815(18) 0.0320(8) Uani 1 1 d . . . . .
C3 C 0.7804(3) 0.3864(7) 0.8005(2) 0.0396(9) Uani 1 1 d . . . . .
H3 H 0.7436 0.3353 0.7606 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7842(3) 0.3003(8) 0.8623(2) 0.0443(10) Uani 1 1 d . . . . .
H4 H 0.7507 0.1900 0.8643 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8371(3) 0.3780(8) 0.9198(2) 0.0466(11) Uani 1 1 d . . . . .
H5 H 0.8396 0.3218 0.9617 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8863(3) 0.5372(9) 0.9167(2) 0.0487(12) Uani 1 1 d . . . . .
H6 H 0.9233 0.5879 0.9565 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8829(3) 0.6238(7) 0.8570(2) 0.0403(9) Uani 1 1 d . . . . .
H7 H 0.9157 0.7355 0.8558 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9070(2) 0.6206(6) 0.62425(18) 0.0293(7) Uani 1 1 d . . . . .
C9 C 0.8983(3) 0.8275(7) 0.6010(3) 0.0453(11) Uani 1 1 d . . . . .
H9A H 0.9546 0.8704 0.5942 0.068 Uiso 1 1 calc R U . . .
H9B H 0.8828 0.9062 0.6348 0.068 Uiso 1 1 calc R U . . .
H9C H 0.8522 0.8376 0.5590 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9155(3) 0.4987(8) 0.5658(2) 0.0441(11) Uani 1 1 d . . . . .
H10A H 0.8637 0.5170 0.5282 0.066 Uiso 1 1 calc R U . . .
H10B H 0.9197 0.3657 0.5791 0.066 Uiso 1 1 calc R U . . .
H10C H 0.9686 0.5351 0.5527 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9893(2) 0.5998(7) 0.6821(2) 0.0391(9) Uani 1 1 d . . . . .
H11A H 0.9937 0.4697 0.6985 0.059 Uiso 1 1 calc R U . . .
H11B H 0.9855 0.6859 0.7181 0.059 Uiso 1 1 calc R U . . .
H11C H 1.0416 0.6305 0.6670 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6236(4) 0.8636(10) 0.7629(2) 0.0669(18) Uani 1 1 d . . . . .
H12A H 0.6818 0.8053 0.7696 0.100 Uiso 1 1 calc R U . . .
H12B H 0.6027 0.8450 0.8028 0.100 Uiso 1 1 calc R U . . .
H12C H 0.6278 0.9989 0.7547 0.100 Uiso 1 1 calc R U . . .
C13 C 0.5598(3) 0.7737(6) 0.7041(2) 0.0425(10) Uani 1 1 d . . . . .
H13 H 0.5596 0.6350 0.7128 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4659(4) 0.8477(8) 0.6978(3) 0.0546(13) Uani 1 1 d . . . . .
H14A H 0.4626 0.9812 0.6852 0.082 Uiso 1 1 calc R U . . .
H14B H 0.4515 0.8337 0.7405 0.082 Uiso 1 1 calc R U . . .
H14C H 0.4238 0.7753 0.6636 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5840(2) 0.8012(5) 0.63860(18) 0.0271(7) Uani 1 1 d . . . . .
C16 C 0.5268(2) 0.7254(5) 0.57905(18) 0.0264(6) Uani 1 1 d . . . . .
H16 H 0.4800 0.6344 0.5833 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6586(2) 0.9004(4) 0.63211(18) 0.0274(7) Uani 1 1 d . . . . .
H17 H 0.7050 0.9360 0.6732 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6764(2) 0.9221(5) 0.57022(19) 0.0289(7) Uani 1 1 d . . . . .
H18 H 0.7356 0.9706 0.5689 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5445(2) 0.7434(5) 0.51793(17) 0.0263(7) Uani 1 1 d . . . . .
H19 H 0.5102 0.6665 0.4796 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6222(2) 0.8401(5) 0.51233(18) 0.0297(7) Uani 1 1 d . . . . .
C21 C 0.6429(4) 0.8568(8) 0.4464(2) 0.0495(12) Uani 1 1 d . . . . .
H21A H 0.6035 0.7744 0.4140 0.074 Uiso 1 1 calc R U . . .
H21B H 0.7042 0.8191 0.4510 0.074 Uiso 1 1 calc R U . . .
H21C H 0.6347 0.9877 0.4309 0.074 Uiso 1 1 calc R U . . .


_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
Ru1 C17 2.214(3) . ?
Ru1 C16 2.225(3) . ?
Ru1 C15 2.228(3) . ?
Ru1 C20 2.232(3) . ?
Ru1 C18 2.233(3) . ?
Ru1 C19 2.240(3) . ?
Ru1 P1 2.3178(8) . ?
Ru1 Cl3 2.4073(8) . ?
Ru1 Cl2 2.4105(9) . ?
Cl1 P1 2.0655(13) . ?
P1 C1 1.875(4) . ?
P1 C8 1.881(4) . ?
O1 C1 1.220(4) . ?
C1 C2 1.506(5) . ?
C2 C3 1.386(6) . ?
C2 C7 1.399(5) . ?
C3 C4 1.413(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.527(5) . ?
C8 C10 1.527(6) . ?
C8 C9 1.540(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.506(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.523(5) . ?
C13 C14 1.541(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.405(5) . ?
C15 C16 1.432(5) . ?
C16 C19 1.379(5) . ?
C16 H16 1.0000 . ?
C17 C18 1.398(5) . ?
C17 H17 1.0000 . ?
C18 C20 1.406(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.433(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.499(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C17 Ru1 C16 66.05(13) . . ?
C17 Ru1 C15 36.88(13) . . ?
C16 Ru1 C15 37.50(13) . . ?
C17 Ru1 C20 66.78(14) . . ?
C16 Ru1 C20 66.35(14) . . ?
C15 Ru1 C20 79.86(14) . . ?
C17 Ru1 C18 36.65(14) . . ?
C16 Ru1 C18 77.26(13) . . ?
C15 Ru1 C18 66.43(14) . . ?
C20 Ru1 C18 36.72(13) . . ?
C17 Ru1 C19 78.07(12) . . ?
C16 Ru1 C19 35.99(13) . . ?
C15 Ru1 C19 66.82(13) . . ?
C20 Ru1 C19 37.37(13) . . ?
C18 Ru1 C19 65.81(12) . . ?
C17 Ru1 P1 95.04(9) . . ?
C16 Ru1 P1 152.97(10) . . ?
C15 Ru1 P1 116.32(10) . . ?
C20 Ru1 P1 125.62(10) . . ?
C18 Ru1 P1 99.38(9) . . ?
C19 Ru1 P1 162.99(10) . . ?
C17 Ru1 Cl3 120.05(10) . . ?
C16 Ru1 Cl3 85.96(10) . . ?
C15 Ru1 Cl3 89.63(9) . . ?
C20 Ru1 Cl3 146.44(10) . . ?
C18 Ru1 Cl3 155.77(11) . . ?
C19 Ru1 Cl3 109.30(10) . . ?
P1 Ru1 Cl3 87.64(3) . . ?
C17 Ru1 Cl2 152.25(10) . . ?
C16 Ru1 Cl2 119.63(9) . . ?
C15 Ru1 Cl2 157.13(10) . . ?
C20 Ru1 Cl2 89.96(10) . . ?
C18 Ru1 Cl2 115.74(11) . . ?
C19 Ru1 Cl2 92.73(9) . . ?
P1 Ru1 Cl2 86.26(3) . . ?
Cl3 Ru1 Cl2 87.69(3) . . ?
C1 P1 C8 101.62(17) . . ?
C1 P1 Cl1 102.97(12) . . ?
C8 P1 Cl1 98.45(13) . . ?
C1 P1 Ru1 110.83(11) . . ?
C8 P1 Ru1 124.75(12) . . ?
Cl1 P1 Ru1 115.35(5) . . ?
O1 C1 C2 124.0(3) . . ?
O1 C1 P1 110.4(3) . . ?
C2 C1 P1 125.6(3) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 124.2(3) . . ?
C7 C2 C1 115.6(4) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C11 C8 C10 109.9(3) . . ?
C11 C8 C9 109.1(3) . . ?
C10 C8 C9 107.9(4) . . ?
C11 C8 P1 111.0(3) . . ?
C10 C8 P1 109.6(3) . . ?
C9 C8 P1 109.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C15 113.9(4) . . ?
C12 C13 C14 110.1(4) . . ?
C15 C13 C14 109.9(4) . . ?
C12 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 117.0(3) . . ?
C17 C15 C13 124.2(4) . . ?
C16 C15 C13 118.7(4) . . ?
C17 C15 Ru1 71.0(2) . . ?
C16 C15 Ru1 71.12(19) . . ?
C13 C15 Ru1 129.4(2) . . ?
C19 C16 C15 122.1(3) . . ?
C19 C16 Ru1 72.61(19) . . ?
C15 C16 Ru1 71.37(19) . . ?
C19 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
Ru1 C16 H16 118.3 . . ?
C18 C17 C15 121.3(3) . . ?
C18 C17 Ru1 72.4(2) . . ?
C15 C17 Ru1 72.10(19) . . ?
C18 C17 H17 118.9 . . ?
C15 C17 H17 118.9 . . ?
Ru1 C17 H17 118.9 . . ?
C17 C18 C20 121.5(3) . . ?
C17 C18 Ru1 70.96(19) . . ?
C20 C18 Ru1 71.6(2) . . ?
C17 C18 H18 118.5 . . ?
C20 C18 H18 118.5 . . ?
Ru1 C18 H18 118.5 . . ?
C16 C19 C20 120.2(3) . . ?
C16 C19 Ru1 71.40(19) . . ?
C20 C19 Ru1 71.01(18) . . ?
C16 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
Ru1 C19 H19 119.3 . . ?
C18 C20 C19 117.7(3) . . ?
C18 C20 C21 121.7(4) . . ?
C19 C20 C21 120.6(4) . . ?
C18 C20 Ru1 71.65(19) . . ?
C19 C20 Ru1 71.62(19) . . ?
C21 C20 Ru1 128.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_X8_18100
_database_code_depnum_ccdc_archive 'CCDC 1882891'
_audit_update_record             
;
2018-12-03 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H34 Na O6 P'
_chemical_formula_weight         436.44

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   18.5288(17)
_cell_length_b                   14.5736(14)
_cell_length_c                   19.2314(18)
_cell_angle_alpha                90
_cell_angle_beta                 113.995(2)
_cell_angle_gamma                90
_cell_volume                     4744.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   0.6601
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            314225
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         27.977
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11401
_reflns_number_gt                9610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+3.2690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11401
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.20279(2) 0.67739(3) 0.09692(2) 0.01786(8) Uani 1 1 d . . . . .
P2 P 0.69183(2) 0.32766(3) 0.43260(2) 0.01928(9) Uani 1 1 d . . . . .
Na1 Na 0.06551(3) 0.56013(4) 0.19062(3) 0.01828(12) Uani 1 1 d . . . . .
Na2 Na 0.43368(3) 0.44623(4) 0.28474(3) 0.01810(12) Uani 1 1 d . . . . .
O1 O -0.04650(6) 0.63536(8) 0.14643(6) 0.0248(2) Uani 1 1 d . . . . .
O2 O 0.14835(6) 0.59393(7) 0.32283(6) 0.0221(2) Uani 1 1 d . . . . .
O3 O 0.04220(6) 0.45565(7) 0.27878(6) 0.0222(2) Uani 1 1 d . . . . .
O4 O 0.07441(6) 0.40201(7) 0.15952(6) 0.0214(2) Uani 1 1 d . . . . .
O5 O 0.09968(6) 0.54911(7) 0.08050(6) 0.0228(2) Uani 1 1 d . . . . .
O6 O 0.17351(6) 0.66612(7) 0.20345(6) 0.0224(2) Uani 1 1 d . . . . .
O11 O 0.53513(6) 0.37049(7) 0.36591(6) 0.0220(2) Uani 1 1 d . . . . .
O12 O 0.31526(6) 0.39180(8) 0.18233(6) 0.0247(2) Uani 1 1 d . . . . .
O14 O 0.47817(7) 0.59746(7) 0.27388(6) 0.0259(2) Uani 1 1 d . . . . .
O15 O 0.39760(6) 0.55338(8) 0.36167(6) 0.0255(2) Uani 1 1 d . . . . .
O16 O 0.33546(6) 0.38380(7) 0.32940(6) 0.0225(2) Uani 1 1 d . . . . .
C1 C -0.10548(8) 0.68233(9) 0.10372(8) 0.0169(3) Uani 1 1 d . . . . .
C2 C -0.19881(9) 0.58388(10) 0.16592(8) 0.0219(3) Uani 1 1 d . . . . .
C3 C -0.08972(8) 0.75269(9) 0.05354(8) 0.0163(3) Uani 1 1 d . . . . .
C4 C -0.01145(8) 0.77360(10) 0.06716(8) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.0304 0.7449 0.1083 0.024 Uiso 1 1 calc R U . . .
C5 C 0.00606(9) 0.83591(11) 0.02126(9) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.0596 0.8496 0.0315 0.029 Uiso 1 1 calc R U . . .
C6 C -0.05433(9) 0.87809(10) -0.03931(9) 0.0237(3) Uani 1 1 d . . . . .
H6 H -0.0424 0.9201 -0.0709 0.028 Uiso 1 1 calc R U . . .
C7 C -0.13232(9) 0.85844(10) -0.05337(8) 0.0217(3) Uani 1 1 d . . . . .
H7 H -0.1739 0.8872 -0.0947 0.026 Uiso 1 1 calc R U . . .
C8 C -0.14984(8) 0.79683(10) -0.00718(8) 0.0184(3) Uani 1 1 d . . . . .
H8 H -0.2035 0.7845 -0.0170 0.022 Uiso 1 1 calc R U . . .
C11 C 0.59103(8) 0.32400(9) 0.41433(8) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.69635(8) 0.41378(10) 0.36170(8) 0.0189(3) Uani 1 1 d . . . . .
C13 C 0.56783(8) 0.25654(9) 0.46151(8) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.48793(8) 0.24618(9) 0.44672(8) 0.0189(3) Uani 1 1 d . . . . .
H14 H 0.4493 0.2796 0.4062 0.023 Uiso 1 1 calc R U . . .
C15 C 0.46425(9) 0.18741(10) 0.49073(9) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.4097 0.1813 0.4801 0.028 Uiso 1 1 calc R U . . .
C16 C 0.51986(10) 0.13784(11) 0.54989(9) 0.0267(3) Uani 1 1 d . . . . .
H16 H 0.5038 0.0986 0.5804 0.032 Uiso 1 1 calc R U . . .
C17 C 0.59935(10) 0.14613(12) 0.56408(9) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.6377 0.1116 0.6040 0.034 Uiso 1 1 calc R U . . .
C18 C 0.62307(9) 0.20451(10) 0.52037(8) 0.0227(3) Uani 1 1 d . . . . .
H18 H 0.6776 0.2093 0.5305 0.027 Uiso 1 1 calc R U . . .
C21 C -0.13953(9) 0.60584(12) 0.24700(9) 0.0281(3) Uani 1 1 d . . . . .
H21A H -0.1390 0.5557 0.2811 0.042 Uiso 1 1 calc R U . . .
H21B H -0.1549 0.6630 0.2641 0.042 Uiso 1 1 calc R U . . .
H21C H -0.0867 0.6129 0.2476 0.042 Uiso 1 1 calc R U . . .
C22 C -0.28204(10) 0.57905(12) 0.16502(10) 0.0302(3) Uani 1 1 d . . . . .
H22A H -0.2826 0.5339 0.2026 0.045 Uiso 1 1 calc R U . . .
H22B H -0.3200 0.5607 0.1143 0.045 Uiso 1 1 calc R U . . .
H22C H -0.2967 0.6394 0.1776 0.045 Uiso 1 1 calc R U . . .
C23 C -0.17911(11) 0.49110(11) 0.14052(11) 0.0336(4) Uani 1 1 d . . . . .
H23A H -0.1792 0.4434 0.1764 0.050 Uiso 1 1 calc R U . . .
H23B H -0.1268 0.4942 0.1394 0.050 Uiso 1 1 calc R U . . .
H23C H -0.2187 0.4764 0.0896 0.050 Uiso 1 1 calc R U . . .
C30 C 0.10212(10) 0.57710(11) 0.36520(9) 0.0254(3) Uani 1 1 d . . . . .
H30A H 0.0529 0.6138 0.3446 0.031 Uiso 1 1 calc R U . . .
H30B H 0.1321 0.5938 0.4193 0.031 Uiso 1 1 calc R U . . .
C31 C 0.08307(10) 0.47605(11) 0.35789(9) 0.0261(3) Uani 1 1 d . . . . .
H31A H 0.1323 0.4396 0.3801 0.031 Uiso 1 1 calc R U . . .
H31B H 0.0495 0.4607 0.3853 0.031 Uiso 1 1 calc R U . . .
C32 C 0.04220(10) 0.36002(10) 0.26241(9) 0.0256(3) Uani 1 1 d . . . . .
H32A H 0.0038 0.3272 0.2772 0.031 Uiso 1 1 calc R U . . .
H32B H 0.0953 0.3336 0.2914 0.031 Uiso 1 1 calc R U . . .
C33 C 0.01976(9) 0.34979(10) 0.17845(9) 0.0249(3) Uani 1 1 d . . . . .
H33A H 0.0219 0.2844 0.1655 0.030 Uiso 1 1 calc R U . . .
H33B H -0.0347 0.3725 0.1495 0.030 Uiso 1 1 calc R U . . .
C34 C 0.06127(10) 0.39407(11) 0.08128(9) 0.0269(3) Uani 1 1 d . . . . .
H34A H 0.0062 0.4115 0.0483 0.032 Uiso 1 1 calc R U . . .
H34B H 0.0699 0.3300 0.0695 0.032 Uiso 1 1 calc R U . . .
C35 C 0.11812(10) 0.45692(11) 0.06727(9) 0.0262(3) Uani 1 1 d . . . . .
H35A H 0.1731 0.4416 0.1021 0.031 Uiso 1 1 calc R U . . .
H35B H 0.1130 0.4502 0.0142 0.031 Uiso 1 1 calc R U . . .
C36 C 0.15695(9) 0.61532(11) 0.08101(9) 0.0252(3) Uani 1 1 d . . . . .
H36A H 0.1297 0.6730 0.0575 0.030 Uiso 1 1 calc R U . . .
H36B H 0.1847 0.5922 0.0502 0.030 Uiso 1 1 calc R U . . .
C37 C 0.21649(9) 0.63474(11) 0.16091(9) 0.0244(3) Uani 1 1 d . . . . .
H37A H 0.2463 0.5783 0.1841 0.029 Uiso 1 1 calc R U . . .
H37B H 0.2544 0.6823 0.1602 0.029 Uiso 1 1 calc R U . . .
C38 C 0.22306(9) 0.69103(11) 0.28010(9) 0.0262(3) Uani 1 1 d . . . . .
H38A H 0.2439 0.7539 0.2816 0.031 Uiso 1 1 calc R U . . .
H38B H 0.2683 0.6482 0.3012 0.031 Uiso 1 1 calc R U . . .
C39 C 0.17418(10) 0.68656(11) 0.32611(9) 0.0254(3) Uani 1 1 d . . . . .
H39A H 0.2062 0.7048 0.3795 0.031 Uiso 1 1 calc R U . . .
H39B H 0.1283 0.7284 0.3046 0.031 Uiso 1 1 calc R U . . .
C40 C 0.32709(10) 0.37538(13) 0.11446(9) 0.0303(4) Uani 1 1 d . . . . .
H40A H 0.2760 0.3622 0.0714 0.036 Uiso 1 1 calc R U . . .
H40B H 0.3625 0.3221 0.1215 0.036 Uiso 1 1 calc R U . . .
C41 C 0.36346(10) 0.46009(12) 0.09867(9) 0.0283(3) Uani 1 1 d . . . . .
H41A H 0.3690 0.4538 0.0498 0.034 Uiso 1 1 calc R U . . .
H41B H 0.3297 0.5141 0.0953 0.034 Uiso 1 1 calc R U . . .
O13 O 0.43879(7) 0.47140(7) 0.15940(6) 0.0245(2) Uani 1 1 d . . . . .
C42 C 0.48148(11) 0.55362(12) 0.15814(10) 0.0327(4) Uani 1 1 d . . . . .
H42A H 0.4679 0.5719 0.1047 0.039 Uiso 1 1 calc R U . . .
H42B H 0.5389 0.5412 0.1825 0.039 Uiso 1 1 calc R U . . .
C43 C 0.46196(11) 0.63020(12) 0.19908(10) 0.0326(4) Uani 1 1 d . . . . .
H43A H 0.4947 0.6847 0.2014 0.039 Uiso 1 1 calc R U . . .
H43B H 0.4056 0.6474 0.1726 0.039 Uiso 1 1 calc R U . . .
C44 C 0.46158(11) 0.66473(11) 0.31884(11) 0.0315(4) Uani 1 1 d . . . . .
H44A H 0.4094 0.6932 0.2896 0.038 Uiso 1 1 calc R U . . .
H44B H 0.5023 0.7134 0.3340 0.038 Uiso 1 1 calc R U . . .
C45 C 0.46161(11) 0.61676(12) 0.38808(10) 0.0333(4) Uani 1 1 d . . . . .
H45A H 0.5122 0.5841 0.4151 0.040 Uiso 1 1 calc R U . . .
H45B H 0.4545 0.6616 0.4234 0.040 Uiso 1 1 calc R U . . .
C46 C 0.39352(10) 0.49811(12) 0.42176(9) 0.0298(3) Uani 1 1 d . . . . .
H46A H 0.3876 0.5374 0.4611 0.036 Uiso 1 1 calc R U . . .
H46B H 0.4422 0.4610 0.4460 0.036 Uiso 1 1 calc R U . . .
C47 C 0.32287(10) 0.43694(12) 0.38574(9) 0.0288(3) Uani 1 1 d . . . . .
H47A H 0.3172 0.3963 0.4245 0.035 Uiso 1 1 calc R U . . .
H47B H 0.2742 0.4741 0.3620 0.035 Uiso 1 1 calc R U . . .
C48 C 0.26426(9) 0.34977(12) 0.27171(9) 0.0275(3) Uani 1 1 d . . . . .
H48A H 0.2242 0.3991 0.2537 0.033 Uiso 1 1 calc R U . . .
H48B H 0.2429 0.2990 0.2920 0.033 Uiso 1 1 calc R U . . .
C49 C 0.28344(10) 0.31601(12) 0.20744(10) 0.0312(4) Uani 1 1 d . . . . .
H49A H 0.3225 0.2655 0.2250 0.037 Uiso 1 1 calc R U . . .
H49B H 0.2352 0.2929 0.1653 0.037 Uiso 1 1 calc R U . . .
C121 C 0.64480(9) 0.38498(11) 0.27986(8) 0.0230(3) Uani 1 1 d . . . . .
H12A H 0.6495 0.4306 0.2445 0.035 Uiso 1 1 calc R U . . .
H12B H 0.5896 0.3809 0.2732 0.035 Uiso 1 1 calc R U . . .
H12C H 0.6623 0.3250 0.2695 0.035 Uiso 1 1 calc R U . . .
C122 C 0.78312(9) 0.41475(11) 0.37201(9) 0.0235(3) Uani 1 1 d . . . . .
H12D H 0.7892 0.4575 0.3354 0.035 Uiso 1 1 calc R U . . .
H12E H 0.7986 0.3530 0.3633 0.035 Uiso 1 1 calc R U . . .
H12F H 0.8168 0.4344 0.4239 0.035 Uiso 1 1 calc R U . . .
C123 C 0.67337(9) 0.51030(10) 0.37750(9) 0.0248(3) Uani 1 1 d . . . . .
H12G H 0.6801 0.5541 0.3419 0.037 Uiso 1 1 calc R U . . .
H12H H 0.7073 0.5282 0.4298 0.037 Uiso 1 1 calc R U . . .
H12I H 0.6181 0.5103 0.3709 0.037 Uiso 1 1 calc R U . . .


_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 1.7554(14) . ?
P1 C2 1.8826(15) . ?
P2 C11 1.7553(14) . ?
P2 C12 1.8800(15) . ?
Na1 O1 2.1902(12) . ?
Na1 O4 2.4032(12) . ?
Na1 O2 2.4269(12) . ?
Na1 O3 2.4444(12) . ?
Na1 O5 2.4499(12) . ?
Na1 O6 2.4597(12) . ?
Na2 O11 2.1913(11) . ?
Na2 O14 2.3918(12) . ?
Na2 O12 2.4100(12) . ?
Na2 O15 2.4247(12) . ?
Na2 O13 2.4778(12) . ?
Na2 O16 2.4796(12) . ?
Na2 C45 3.0914(17) . ?
Na2 C46 3.1086(17) . ?
O1 C1 1.2679(17) . ?
O2 C30 1.4232(18) . ?
O2 C39 1.4251(18) . ?
O3 C31 1.4280(18) . ?
O3 C32 1.4288(18) . ?
O4 C33 1.4270(18) . ?
O4 C34 1.4277(18) . ?
O5 C36 1.4313(19) . ?
O5 C35 1.4343(18) . ?
O6 C37 1.4291(18) . ?
O6 C38 1.4307(18) . ?
O11 C11 1.2706(17) . ?
O12 C49 1.4256(19) . ?
O12 C40 1.4289(19) . ?
O14 C44 1.4212(19) . ?
O14 C43 1.4267(19) . ?
O15 C45 1.424(2) . ?
O15 C46 1.435(2) . ?
O16 C48 1.4237(18) . ?
O16 C47 1.4261(19) . ?
C1 C3 1.5156(19) . ?
C2 C23 1.531(2) . ?
C2 C21 1.532(2) . ?
C2 C22 1.537(2) . ?
C3 C4 1.3985(19) . ?
C3 C8 1.4001(19) . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C11 C13 1.5138(19) . ?
C12 C121 1.531(2) . ?
C12 C123 1.536(2) . ?
C12 C122 1.5377(19) . ?
C13 C14 1.3975(19) . ?
C13 C18 1.401(2) . ?
C14 C15 1.394(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 C31 1.507(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.502(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.501(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.510(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.503(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.496(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O13 1.4189(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O13 C42 1.442(2) . ?
C42 C43 1.493(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.504(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.500(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.501(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 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
C1 P1 C2 103.45(7) . . ?
C11 P2 C12 103.45(6) . . ?
O1 Na1 O4 122.25(5) . . ?
O1 Na1 O2 113.62(5) . . ?
O4 Na1 O2 112.16(4) . . ?
O1 Na1 O3 100.02(4) . . ?
O4 Na1 O3 67.96(4) . . ?
O2 Na1 O3 67.33(4) . . ?
O1 Na1 O5 103.57(4) . . ?
O4 Na1 O5 69.76(4) . . ?
O2 Na1 O5 130.04(4) . . ?
O3 Na1 O5 137.68(4) . . ?
O1 Na1 O6 109.18(4) . . ?
O4 Na1 O6 119.46(4) . . ?
O2 Na1 O6 67.99(4) . . ?
O3 Na1 O6 133.44(4) . . ?
O5 Na1 O6 69.03(4) . . ?
O11 Na2 O14 107.46(5) . . ?
O11 Na2 O12 130.43(5) . . ?
O14 Na2 O12 117.62(4) . . ?
O11 Na2 O15 105.03(5) . . ?
O14 Na2 O15 69.53(4) . . ?
O12 Na2 O15 108.98(4) . . ?
O11 Na2 O13 113.98(4) . . ?
O14 Na2 O13 68.15(4) . . ?
O12 Na2 O13 68.65(4) . . ?
O15 Na2 O13 128.86(4) . . ?
O11 Na2 O16 96.10(4) . . ?
O14 Na2 O16 134.10(4) . . ?
O12 Na2 O16 67.03(4) . . ?
O15 Na2 O16 66.52(4) . . ?
O13 Na2 O16 135.64(4) . . ?
O11 Na2 C45 94.37(5) . . ?
O14 Na2 C45 48.84(4) . . ?
O12 Na2 C45 130.44(5) . . ?
O15 Na2 C45 26.57(4) . . ?
O13 Na2 C45 116.34(5) . . ?
O16 Na2 C45 91.54(4) . . ?
O11 Na2 C46 87.16(5) . . ?
O14 Na2 C46 93.43(5) . . ?
O12 Na2 C46 108.69(5) . . ?
O15 Na2 C46 26.58(4) . . ?
O13 Na2 C46 154.91(5) . . ?
O16 Na2 C46 48.18(4) . . ?
C45 Na2 C46 45.15(5) . . ?
C1 O1 Na1 162.31(10) . . ?
C30 O2 C39 114.04(12) . . ?
C30 O2 Na1 107.06(9) . . ?
C39 O2 Na1 107.25(9) . . ?
C31 O3 C32 112.98(11) . . ?
C31 O3 Na1 116.27(9) . . ?
C32 O3 Na1 116.03(9) . . ?
C33 O4 C34 113.02(12) . . ?
C33 O4 Na1 108.68(8) . . ?
C34 O4 Na1 109.90(9) . . ?
C36 O5 C35 113.79(12) . . ?
C36 O5 Na1 113.66(9) . . ?
C35 O5 Na1 112.25(9) . . ?
C37 O6 C38 113.43(11) . . ?
C37 O6 Na1 111.20(9) . . ?
C38 O6 Na1 114.69(9) . . ?
C11 O11 Na2 176.46(10) . . ?
C49 O12 C40 114.70(13) . . ?
C49 O12 Na2 110.04(9) . . ?
C40 O12 Na2 112.01(9) . . ?
C44 O14 C43 111.95(13) . . ?
C44 O14 Na2 114.52(9) . . ?
C43 O14 Na2 117.22(10) . . ?
C45 O15 C46 112.69(13) . . ?
C45 O15 Na2 103.82(9) . . ?
C46 O15 Na2 104.34(9) . . ?
C48 O16 C47 113.28(12) . . ?
C48 O16 Na2 115.84(9) . . ?
C47 O16 Na2 115.71(9) . . ?
O1 C1 C3 116.06(12) . . ?
O1 C1 P1 127.93(11) . . ?
C3 C1 P1 116.00(10) . . ?
C23 C2 C21 110.11(14) . . ?
C23 C2 C22 108.92(13) . . ?
C21 C2 C22 108.78(13) . . ?
C23 C2 P1 111.12(11) . . ?
C21 C2 P1 111.87(10) . . ?
C22 C2 P1 105.89(10) . . ?
C4 C3 C8 117.96(13) . . ?
C4 C3 C1 118.80(12) . . ?
C8 C3 C1 123.23(12) . . ?
C5 C4 C3 120.94(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.29(14) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.49(14) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.25(14) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 121.07(13) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
O11 C11 C13 116.11(12) . . ?
O11 C11 P2 127.91(11) . . ?
C13 C11 P2 115.98(10) . . ?
C121 C12 C123 110.32(12) . . ?
C121 C12 C122 108.52(12) . . ?
C123 C12 C122 109.00(12) . . ?
C121 C12 P2 111.69(10) . . ?
C123 C12 P2 111.73(10) . . ?
C122 C12 P2 105.38(10) . . ?
C14 C13 C18 118.13(13) . . ?
C14 C13 C11 118.93(12) . . ?
C18 C13 C11 122.94(13) . . ?
C15 C14 C13 120.78(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.36(14) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.36(14) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.39(14) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.96(14) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C30 C31 106.71(12) . . ?
O2 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
O2 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
O3 C31 C30 107.78(12) . . ?
O3 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
O3 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O3 C32 C33 107.99(12) . . ?
O3 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O3 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O4 C33 C32 107.84(12) . . ?
O4 C33 H33A 110.1 . . ?
C32 C33 H33A 110.1 . . ?
O4 C33 H33B 110.1 . . ?
C32 C33 H33B 110.1 . . ?
H33A C33 H33B 108.5 . . ?
O4 C34 C35 107.97(12) . . ?
O4 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O4 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O5 C35 C34 107.74(12) . . ?
O5 C35 H35A 110.2 . . ?
C34 C35 H35A 110.2 . . ?
O5 C35 H35B 110.2 . . ?
C34 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O5 C36 C37 111.49(12) . . ?
O5 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
O5 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
O6 C37 C36 107.21(12) . . ?
O6 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
O6 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
O6 C38 C39 107.93(12) . . ?
O6 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O6 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O2 C39 C38 106.67(13) . . ?
O2 C39 H39A 110.4 . . ?
C38 C39 H39A 110.4 . . ?
O2 C39 H39B 110.4 . . ?
C38 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
O12 C40 C41 107.24(13) . . ?
O12 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
O12 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
O13 C41 C40 107.60(13) . . ?
O13 C41 H41A 110.2 . . ?
C40 C41 H41A 110.2 . . ?
O13 C41 H41B 110.2 . . ?
C40 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 O13 C42 116.46(13) . . ?
C41 O13 Na2 111.69(9) . . ?
C42 O13 Na2 112.19(9) . . ?
O13 C42 C43 111.11(14) . . ?
O13 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
O13 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
O14 C43 C42 106.56(13) . . ?
O14 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
O14 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
O14 C44 C45 107.20(13) . . ?
O14 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O14 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
O15 C45 C44 106.59(14) . . ?
O15 C45 Na2 49.61(7) . . ?
C44 C45 Na2 82.23(9) . . ?
O15 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
Na2 C45 H45A 80.0 . . ?
O15 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
Na2 C45 H45B 159.7 . . ?
H45A C45 H45B 108.6 . . ?
O15 C46 C47 106.46(13) . . ?
O15 C46 Na2 49.08(7) . . ?
C47 C46 Na2 85.92(9) . . ?
O15 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
Na2 C46 H46A 158.1 . . ?
O15 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
Na2 C46 H46B 77.3 . . ?
H46A C46 H46B 108.6 . . ?
O16 C47 C46 106.97(13) . . ?
O16 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
O16 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O16 C48 C49 107.53(13) . . ?
O16 C48 H48A 110.2 . . ?
C49 C48 H48A 110.2 . . ?
O16 C48 H48B 110.2 . . ?
C49 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
O12 C49 C48 107.09(13) . . ?
O12 C49 H49A 110.3 . . ?
C48 C49 H49A 110.3 . . ?
O12 C49 H49B 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C12 C122 H12D 109.5 . . ?
C12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C12 C123 H12G 109.5 . . ?
C12 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C12 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?

_refine_diff_density_max         1.175
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.054


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
