# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_1502885
_database_code_depnum_ccdc_archive 'CCDC 1502885'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_date             2016-09-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H16 O12 P4 Zn4)'
_chemical_formula_sum            'C8 H8 O6 P2 Zn2'
_chemical_formula_weight         392.82
_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'
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'
Zn Zn 0.2839 1.4301 '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                   10.7451(11)
_cell_length_b                   5.1443(5)
_cell_length_c                   10.5886(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3570(10)
_cell_angle_gamma                90
_cell_volume                     584.29(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3052
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.799
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                999
_reflns_number_total             1192
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0933P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zn1 Zn 1.00057(4) 0.70249(9) 0.64928(5) 0.0159(3) Uani 1 1 d . . . . .
P1 P 0.84831(10) 0.2105(2) 0.58971(11) 0.0138(3) Uani 1 1 d . . . . .
O1 O 0.9398(3) 0.3512(6) 0.6854(3) 0.0163(6) Uani 1 1 d . . . . .
O2 O 0.8667(3) 0.3145(6) 0.4600(3) 0.0230(7) Uani 1 1 d . . . . .
O3 O 0.8638(3) -0.0773(6) 0.6045(3) 0.0238(8) Uani 1 1 d . . . . .
C1 C 0.6962(4) 0.2960(9) 0.6327(5) 0.0218(10) Uani 1 1 d . . . . .
H1A H 0.6913 0.2696 0.7230 0.026 Uiso 1 1 calc R . . . .
H1B H 0.6828 0.4795 0.6157 0.026 Uiso 1 1 calc R . . . .
C2 C 0.5941(4) 0.1435(9) 0.5642(5) 0.0214(10) Uani 1 1 d . . . . .
C3 C 0.5418(4) -0.0720(9) 0.6189(5) 0.0238(10) Uani 1 1 d . . . . .
H3 H 0.5697 -0.1223 0.7001 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5500(4) 0.2112(9) 0.4443(5) 0.0237(10) Uani 1 1 d . . . . .
H4 H 0.5834 0.3552 0.4054 0.028 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
Zn1 O1 1.982(3) 2_756 ?
Zn1 O1 1.967(3) . ?
Zn1 O2 1.891(3) 3_766 ?
Zn1 O3 1.893(3) 1_565 ?
P1 O1 1.549(3) . ?
P1 O2 1.498(4) . ?
P1 O3 1.497(3) . ?
P1 C1 1.777(5) . ?
O1 Zn1 1.982(3) 2_746 ?
O2 Zn1 1.891(3) 3_766 ?
O3 Zn1 1.893(3) 1_545 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.501(6) . ?
C2 C3 1.385(7) . ?
C2 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(7) 3_656 ?
C4 C3 1.362(7) 3_656 ?
C4 H4 0.9300 . ?

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 Zn1 O1 106.07(8) . 2_756 ?
O2 Zn1 O1 110.35(13) 3_766 . ?
O2 Zn1 O1 109.98(13) 3_766 2_756 ?
O2 Zn1 O3 118.46(15) 3_766 1_565 ?
O3 Zn1 O1 109.67(12) 1_565 . ?
O3 Zn1 O1 101.32(13) 1_565 2_756 ?
O1 P1 C1 105.9(2) . . ?
O2 P1 O1 108.69(18) . . ?
O2 P1 C1 108.6(2) . . ?
O3 P1 O1 109.33(17) . . ?
O3 P1 O2 115.4(2) . . ?
O3 P1 C1 108.4(2) . . ?
Zn1 O1 Zn1 115.61(14) . 2_746 ?
P1 O1 Zn1 120.49(17) . . ?
P1 O1 Zn1 123.88(18) . 2_746 ?
P1 O2 Zn1 133.6(2) . 3_766 ?
P1 O3 Zn1 134.26(18) . 1_545 ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.8(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 121.3(4) . . ?
C4 C2 C1 121.1(5) . . ?
C4 C2 C3 117.6(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) 3_656 . ?
C4 C3 H3 119.5 3_656 . ?
C2 C4 H4 119.3 . . ?
C3 C4 C2 121.4(5) 3_656 . ?
C3 C4 H4 119.3 3_656 . ?

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
P1 C1 C2 C3 97.4(5) . . . . ?
P1 C1 C2 C4 -81.9(5) . . . . ?
O1 P1 O2 Zn1 66.7(3) . . . 3_766 ?
O1 P1 O3 Zn1 -32.7(4) . . . 1_545 ?
O1 P1 C1 C2 -170.4(3) . . . . ?
O2 P1 O1 Zn1 -155.5(2) . . . 2_746 ?
O2 P1 O1 Zn1 26.3(3) . . . . ?
O2 P1 O3 Zn1 90.1(3) . . . 1_545 ?
O2 P1 C1 C2 73.0(4) . . . . ?
O3 P1 O1 Zn1 -28.8(3) . . . 2_746 ?
O3 P1 O1 Zn1 153.1(2) . . . . ?
O3 P1 O2 Zn1 -56.5(3) . . . 3_766 ?
O3 P1 C1 C2 -53.2(4) . . . . ?
C1 P1 O1 Zn1 87.9(3) . . . 2_746 ?
C1 P1 O1 Zn1 -90.3(3) . . . . ?
C1 P1 O2 Zn1 -178.5(3) . . . 3_766 ?
C1 P1 O3 Zn1 -147.8(3) . . . 1_545 ?
C1 C2 C3 C4 -179.3(4) . . . 3_656 ?
C1 C2 C4 C3 179.3(4) . . . 3_656 ?
C3 C2 C4 C3 -0.1(8) . . . 3_656 ?
C4 C2 C3 C4 0.1(8) . . . 3_656 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1502886
_database_code_depnum_ccdc_archive 'CCDC 1502886'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C16 H24 O16 P4 Zn4)'
_chemical_formula_sum            'C8 H12 O8 P2 Zn2'
_chemical_formula_weight         428.86
_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'
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'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   22.259(2)
_cell_length_b                   5.8452(6)
_cell_length_c                   4.9451(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     643.40(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.266
_cell_measurement_theta_min      3.662
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    4.010
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2895
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         3.661
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                538
_reflns_number_total             607
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.093
_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)+(0.0928P)²+0.4595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C2(0.5) H3A(0.5) C4(0.5) H4(0.5)
3.a Riding coordinates:
 O3(H3), C1(H1A,H1B), C3(H3A), C4(H4)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.26170(4) 0.2500 -0.0913(2) 0.0266(6) Uani 1 2 d S T P . .
P1 P 0.17476(9) 0.2500 0.3612(4) 0.0217(7) Uani 1 2 d S T P . .
O1 O 0.2043(2) 0.0347(8) 0.2200(10) 0.0432(14) Uani 1 1 d . . . . .
O2 O 0.1826(3) 0.2500 0.6712(11) 0.0280(14) Uani 1 2 d S T P . .
O3 O 0.3366(3) 0.2500 0.2092(14) 0.0353(15) Uani 1 2 d S T P . .
H3 H 0.3317 0.1332 0.3092 0.042 Uiso 1 1 d R . . . .
C1 C 0.0965(4) 0.2500 0.272(2) 0.070(4) Uani 1 2 d S T P . .
H1A H 0.0957 0.2015 0.0866 0.084 Uiso 0.5 1 d R . . . .
H1B H 0.0854 0.4087 0.2701 0.084 Uiso 0.5 1 d R . . . .
C2 C 0.0462(5) 0.145(2) 0.390(2) 0.024(3) Uani 0.5 1 d . . . . .
C3 C 0.0138(4) 0.2500 0.621(2) 0.047(3) Uani 1 2 d S T P . .
H3A H 0.0200 0.4011 0.6918 0.057 Uiso 0.5 1 d R . . . .
C4 C 0.0326(5) -0.073(2) 0.271(2) 0.025(2) Uani 0.5 1 d . . . . .
H4 H 0.0545 -0.1122 0.1109 0.031 Uiso 0.5 1 d 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
Zn1 O1 2.052(4) 2_554 ?
Zn1 O1 2.363(5) . ?
Zn1 O1 2.363(5) 8_565 ?
Zn1 O1 2.052(4) 7_665 ?
Zn1 O2 2.116(6) 1_554 ?
Zn1 O3 2.233(6) . ?
P1 O1 1.582(4) 8_565 ?
P1 O1 1.582(4) . ?
P1 O2 1.543(6) . ?
P1 C1 1.797(10) . ?
O1 Zn1 2.052(4) 2 ?
O2 Zn1 2.116(6) 1_556 ?
O3 H3 0.8500 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 C2 1.404(15) . ?
C1 C2 1.404(15) 8_565 ?
C2 C2 1.23(3) 8_565 ?
C2 C3 1.487(15) . ?
C2 C4 1.430(19) . ?
C3 C2 1.487(15) 8_565 ?
C3 H3A 0.9600 . ?
C3 C4 1.557(14) 4_556 ?
C3 C4 1.557(14) 5_556 ?
C4 C3 1.557(14) 5_556 ?
C4 H4 0.9600 . ?

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 Zn1 O1 108.4(3) 2_554 7_665 ?
O1 Zn1 O1 64.3(2) 8_565 . ?
O1 Zn1 O1 93.64(11) 7_665 8_565 ?
O1 Zn1 O1 158.0(2) 7_665 . ?
O1 Zn1 O1 93.64(11) 2_554 . ?
O1 Zn1 O1 158.0(2) 2_554 8_565 ?
O1 Zn1 O2 93.11(16) 7_665 1_554 ?
O1 Zn1 O2 93.11(16) 2_554 1_554 ?
O1 Zn1 O3 91.57(16) 7_665 . ?
O1 Zn1 O3 91.57(16) 2_554 . ?
O2 Zn1 O1 84.96(17) 1_554 . ?
O2 Zn1 O1 84.96(17) 1_554 8_565 ?
O2 Zn1 O3 172.0(2) 1_554 . ?
O3 Zn1 O1 88.26(18) . . ?
O3 Zn1 O1 88.26(18) . 8_565 ?
O1 P1 O1 105.3(4) . 8_565 ?
O1 P1 C1 107.2(3) . . ?
O1 P1 C1 107.2(3) 8_565 . ?
O2 P1 O1 113.0(2) . 8_565 ?
O2 P1 O1 113.0(2) . . ?
O2 P1 C1 110.7(4) . . ?
Zn1 O1 Zn1 121.9(2) 2 . ?
P1 O1 Zn1 126.7(3) . 2 ?
P1 O1 Zn1 95.1(2) . . ?
P1 O2 Zn1 130.2(3) . 1_556 ?
Zn1 O3 H3 106.9 . . ?
P1 C1 H1A 104.7 . . ?
P1 C1 H1B 104.6 . . ?
H1A C1 H1B 105.7 . . ?
C2 C1 P1 132.2(7) 8_565 . ?
C2 C1 P1 132.2(7) . . ?
C2 C1 H1A 120.6 8_565 . ?
C2 C1 H1A 104.5 . . ?
C2 C1 H1B 102.9 . . ?
C2 C1 H1B 51.3 8_565 . ?
C2 C1 C2 52.1(11) . 8_565 ?
C1 C2 C3 121.6(10) . . ?
C1 C2 C4 113.0(10) . . ?
C2 C2 C1 63.9(6) 8_565 . ?
C2 C2 C3 65.5(5) 8_565 . ?
C2 C2 C4 152.6(6) 8_565 . ?
C4 C2 C3 125.4(10) . . ?
C2 C3 C2 49.0(10) 8_565 . ?
C2 C3 H3A 126.3 . . ?
C2 C3 H3A 80.2 8_565 . ?
C2 C3 C4 108.0(7) 8_565 4_556 ?
C2 C3 C4 149.5(9) . 4_556 ?
C2 C3 C4 108.0(7) . 5_556 ?
C2 C3 C4 149.5(9) 8_565 5_556 ?
C4 C3 H3A 125.7 5_556 . ?
C4 C3 H3A 50.0 4_556 . ?
C4 C3 C4 83.6(10) 5_556 4_556 ?
C2 C4 C3 126.3(10) . 5_556 ?
C2 C4 H4 116.4 . . ?
C3 C4 H4 117.3 5_556 . ?

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
P1 C1 C2 C2 116.3(9) . . . 8_565 ?
P1 C1 C2 C3 83.7(11) . . . . ?
P1 C1 C2 C4 -93.7(11) . . . . ?
O1 P1 O1 Zn1 133.7(2) 8_565 . . 2 ?
O1 P1 O1 Zn1 -3.1(4) 8_565 . . . ?
O1 P1 O2 Zn1 -59.8(2) 8_565 . . 1_556 ?
O1 P1 O2 Zn1 59.8(2) . . . 1_556 ?
O1 P1 C1 C2 160.0(9) . . . 8_565 ?
O1 P1 C1 C2 87.3(10) . . . . ?
O1 P1 C1 C2 -160.0(9) 8_565 . . . ?
O1 P1 C1 C2 -87.3(10) 8_565 . . 8_565 ?
O2 P1 O1 Zn1 9.8(5) . . . 2 ?
O2 P1 O1 Zn1 -127.0(2) . . . . ?
O2 P1 C1 C2 36.3(9) . . . 8_565 ?
O2 P1 C1 C2 -36.3(9) . . . . ?
C1 P1 O1 Zn1 -112.4(4) . . . 2 ?
C1 P1 O1 Zn1 110.8(3) . . . . ?
C1 P1 O2 Zn1 180.000(0) . . . 1_556 ?
C1 C2 C3 C2 32.1(11) . . . 8_565 ?
C1 C2 C3 C4 -171.3(9) . . . 5_556 ?
C1 C2 C3 C4 80(2) . . . 4_556 ?
C1 C2 C4 C3 170.4(9) . . . 5_556 ?
C2 C1 C2 C3 -32.6(12) 8_565 . . . ?
C2 C1 C2 C4 150.0(7) 8_565 . . . ?
C2 C2 C3 C4 48.0(15) 8_565 . . 4_556 ?
C2 C2 C3 C4 156.6(9) 8_565 . . 5_556 ?
C2 C2 C4 C3 -112.2(13) 8_565 . . 5_556 ?
C3 C2 C4 C3 -6.9(19) . . . 5_556 ?
C4 C2 C3 C2 -150.8(9) . . . 8_565 ?
C4 C2 C3 C4 5.8(16) . . . 5_556 ?
C4 C2 C3 C4 -102.8(15) . . . 4_556 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1502887
_database_code_depnum_ccdc_archive 'CCDC 1502887'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C64 H80 Na8 O56 P16 Zn12)'
_chemical_formula_sum            'C16 H20 Na2 O14 P4 Zn3'
_chemical_formula_weight         802.29
_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'
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'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   13.1036(12)
_cell_length_b                   22.262(2)
_cell_length_c                   8.5052(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2481.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.199
_cell_measurement_theta_min      2.999
_shelx_estimated_absorpt_T_max   0.678
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.6780
_exptl_absorpt_correction_T_min  0.4431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11622
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1826
_reflns_number_total             2195
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+3.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.62718(3) 0.69899(2) 0.02257(5) 0.02155(15) Uani 1 1 d . . . . .
Zn2 Zn 0.2500 0.7500 -0.20491(7) 0.01842(16) Uani 1 2 d S T P . .
Na1 Na 0.48604(14) 0.70006(9) 0.3775(2) 0.0465(5) Uani 1 1 d . . . . .
P1 P 0.38327(7) 0.67605(4) 0.04477(11) 0.0161(2) Uani 1 1 d . . . . .
P2 P 0.83635(7) 0.66626(4) 0.15125(12) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.48941(18) 0.68347(11) 0.1153(3) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.30115(19) 0.68321(11) 0.1716(3) 0.0244(6) Uani 1 1 d . . . . .
O3 O 0.36847(18) 0.71991(11) -0.0924(3) 0.0248(6) Uani 1 1 d . . . . .
O4 O 0.72027(19) 0.66585(12) 0.1715(3) 0.0305(7) Uani 1 1 d . . . . .
O5 O 0.8924(2) 0.67455(12) 0.3063(3) 0.0298(6) Uani 1 1 d . . . . .
O6 O 0.87041(19) 0.71227(11) 0.0283(3) 0.0258(6) Uani 1 1 d . . . . .
O7 O 0.4031(3) 0.65122(17) 0.5881(5) 0.0644(10) Uani 1 1 d . . . . .
H7A H 0.3387 0.6538 0.5780 0.077 Uiso 1 1 d R . . . .
H7B H 0.4191 0.6680 0.6744 0.077 Uiso 1 1 d R . . . .
C1 C 0.3704(3) 0.60069(16) -0.0309(4) 0.0256(9) Uani 1 1 d . . . . .
H1A H 0.3072 0.5980 -0.0898 0.031 Uiso 1 1 calc R . . . .
H1B H 0.4260 0.5929 -0.1033 0.031 Uiso 1 1 calc R . . . .
C2 C 0.3705(3) 0.55272(15) 0.0948(5) 0.0244(8) Uani 1 1 d . . . . .
C3 C 0.4603(3) 0.53471(17) 0.1679(5) 0.0309(9) Uani 1 1 d . . . . .
H3 H 0.5213 0.5538 0.1431 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2799(3) 0.52429(17) 0.1390(5) 0.0288(9) Uani 1 1 d . . . . .
H4 H 0.2186 0.5364 0.0938 0.035 Uiso 1 1 calc R . . . .
C5 C 0.8717(3) 0.59395(17) 0.0675(5) 0.0289(9) Uani 1 1 d . . . . .
H5A H 0.8256 0.5851 -0.0187 0.035 Uiso 1 1 calc R . . . .
H5B H 0.9399 0.5972 0.0241 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8697(3) 0.54132(16) 0.1819(5) 0.0256(9) Uani 1 1 d . . . . .
C7 C 0.7797(3) 0.52173(18) 0.2508(5) 0.0309(9) Uani 1 1 d . . . . .
H7 H 0.7183 0.5397 0.2227 0.037 Uiso 1 1 calc R . . . .
C8 C 0.9600(3) 0.51162(17) 0.2220(5) 0.0290(9) Uani 1 1 d . . . . .
H8 H 1.0209 0.5230 0.1743 0.035 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
Zn1 Na1 3.161(2) 7_575 ?
Zn1 Na1 3.540(2) . ?
Zn1 O1 2.000(2) . ?
Zn1 O4 1.907(3) . ?
Zn1 O5 1.935(3) 8_755 ?
Zn1 O6 1.976(3) 2_665 ?
Zn2 Na1 3.3605(17) 7_575 ?
Zn2 Na1 3.3605(17) 8_655 ?
Zn2 O2 1.940(2) 8_655 ?
Zn2 O2 1.940(2) 7_575 ?
Zn2 O3 1.943(2) . ?
Zn2 O3 1.943(2) 2_565 ?
Na1 Zn1 3.161(2) 7_576 ?
Na1 Zn2 3.3605(17) 7_576 ?
Na1 P1 3.1789(19) . ?
Na1 P1 3.3831(19) 7_576 ?
Na1 P2 3.377(2) 8_756 ?
Na1 O1 2.261(3) . ?
Na1 O2 3.012(3) . ?
Na1 O3 2.369(3) 7_576 ?
Na1 O6 2.293(3) 8_756 ?
Na1 O7 2.360(4) . ?
P1 Na1 3.383(2) 7_575 ?
P1 O1 1.524(2) . ?
P1 O2 1.532(3) . ?
P1 O3 1.534(3) . ?
P1 C1 1.805(4) . ?
P2 Na1 3.377(2) 8_755 ?
P2 O4 1.531(3) . ?
P2 O5 1.521(3) . ?
P2 O6 1.530(3) . ?
P2 C5 1.820(4) . ?
O2 Zn2 1.940(2) 7_576 ?
O3 Na1 2.369(3) 7_575 ?
O5 Zn1 1.935(3) 8_756 ?
O6 Zn1 1.976(3) 2_665 ?
O6 Na1 2.293(3) 8_755 ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.511(5) . ?
C2 C3 1.390(5) . ?
C2 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C8 1.393(5) 4_465 ?
C4 H4 0.9300 . ?
C4 C7 1.389(5) 4_465 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(5) . ?
C6 C7 1.387(5) . ?
C6 C8 1.397(5) . ?
C7 C4 1.389(5) 4_565 ?
C7 H7 0.9300 . ?
C8 C3 1.393(5) 4_565 ?
C8 H8 0.9300 . ?

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
Na1 Zn1 Na1 91.29(4) 7_575 . ?
O1 Zn1 Na1 36.24(8) . . ?
O1 Zn1 Na1 75.44(8) . 7_575 ?
O4 Zn1 Na1 76.72(9) . . ?
O4 Zn1 Na1 155.30(9) . 7_575 ?
O4 Zn1 O1 104.40(11) . . ?
O4 Zn1 O5 127.41(12) . 8_755 ?
O4 Zn1 O6 111.10(11) . 2_665 ?
O5 Zn1 Na1 75.59(9) 8_755 7_575 ?
O5 Zn1 Na1 137.98(9) 8_755 . ?
O5 Zn1 O1 101.90(11) 8_755 . ?
O5 Zn1 O6 107.86(11) 8_755 2_665 ?
O6 Zn1 Na1 88.89(8) 2_665 . ?
O6 Zn1 Na1 46.25(8) 2_665 7_575 ?
O6 Zn1 O1 100.22(11) 2_665 . ?
Na1 Zn2 Na1 155.93(7) 7_575 8_655 ?
O2 Zn2 Na1 133.19(8) 7_575 8_655 ?
O2 Zn2 Na1 62.69(8) 7_575 7_575 ?
O2 Zn2 Na1 62.69(8) 8_655 8_655 ?
O2 Zn2 Na1 133.19(8) 8_655 7_575 ?
O2 Zn2 O2 114.45(16) 8_655 7_575 ?
O2 Zn2 O3 104.77(10) 8_655 2_565 ?
O2 Zn2 O3 106.17(10) 8_655 . ?
O2 Zn2 O3 106.17(10) 7_575 2_565 ?
O2 Zn2 O3 104.76(10) 7_575 . ?
O3 Zn2 Na1 43.61(8) 2_565 8_655 ?
O3 Zn2 Na1 121.24(8) . 8_655 ?
O3 Zn2 Na1 43.61(8) . 7_575 ?
O3 Zn2 Na1 121.24(8) 2_565 7_575 ?
O3 Zn2 O3 120.99(16) 2_565 . ?
Zn1 Na1 Zn1 91.83(5) 7_576 . ?
Zn1 Na1 Zn2 112.62(5) 7_576 7_576 ?
Zn1 Na1 P1 135.63(7) 7_576 . ?
Zn1 Na1 P1 59.28(4) 7_576 7_576 ?
Zn1 Na1 P2 59.07(4) 7_576 8_756 ?
Zn2 Na1 Zn1 107.78(5) 7_576 . ?
Zn2 Na1 P1 56.74(3) 7_576 7_576 ?
Zn2 Na1 P2 148.40(6) 7_576 8_756 ?
P1 Na1 Zn1 124.90(6) 7_576 . ?
P1 Na1 Zn1 57.40(4) . . ?
P1 Na1 Zn2 58.68(3) . 7_576 ?
P1 Na1 P1 110.05(5) . 7_576 ?
P1 Na1 P2 150.25(6) . 8_756 ?
P2 Na1 Zn1 103.09(5) 8_756 . ?
P2 Na1 P1 99.55(5) 8_756 7_576 ?
O1 Na1 Zn1 31.53(7) . . ?
O1 Na1 Zn1 119.33(10) . 7_576 ?
O1 Na1 Zn2 82.32(8) . 7_576 ?
O1 Na1 P1 26.21(6) . . ?
O1 Na1 P1 123.77(9) . 7_576 ?
O1 Na1 P2 129.07(9) . 8_756 ?
O1 Na1 O2 54.70(8) . . ?
O1 Na1 O3 104.02(11) . 7_576 ?
O1 Na1 O6 123.73(13) . 8_756 ?
O1 Na1 O7 133.02(15) . . ?
O2 Na1 Zn1 85.63(6) . . ?
O2 Na1 Zn1 141.80(8) . 7_576 ?
O2 Na1 Zn2 34.90(5) . 7_576 ?
O2 Na1 P1 28.49(5) . . ?
O2 Na1 P1 91.48(7) . 7_576 ?
O2 Na1 P2 158.00(9) . 8_756 ?
O3 Na1 Zn1 115.91(9) 7_576 . ?
O3 Na1 Zn1 78.67(8) 7_576 7_576 ?
O3 Na1 Zn2 34.44(6) 7_576 7_576 ?
O3 Na1 P1 86.98(8) 7_576 . ?
O3 Na1 P1 23.45(6) 7_576 7_576 ?
O3 Na1 P2 122.75(9) 7_576 8_756 ?
O3 Na1 O2 68.50(9) 7_576 . ?
O6 Na1 Zn1 92.83(9) 8_756 . ?
O6 Na1 Zn1 38.50(7) 8_756 7_576 ?
O6 Na1 Zn2 146.35(10) 8_756 7_576 ?
O6 Na1 P1 89.69(9) 8_756 7_576 ?
O6 Na1 P1 149.93(11) 8_756 . ?
O6 Na1 P2 22.38(7) 8_756 8_756 ?
O6 Na1 O2 178.42(12) 8_756 . ?
O6 Na1 O3 112.57(11) 8_756 7_576 ?
O6 Na1 O7 90.43(13) 8_756 . ?
O7 Na1 Zn1 107.49(12) . 7_576 ?
O7 Na1 Zn1 152.18(12) . . ?
O7 Na1 Zn2 83.51(10) . 7_576 ?
O7 Na1 P1 82.71(10) . 7_576 ?
O7 Na1 P1 113.77(12) . . ?
O7 Na1 P2 72.02(10) . 8_756 ?
O7 Na1 O2 90.77(12) . . ?
O7 Na1 O3 88.00(12) . 7_576 ?
Na1 P1 Na1 93.94(5) . 7_575 ?
O1 P1 Na1 73.36(10) . 7_575 ?
O1 P1 Na1 40.96(10) . . ?
O1 P1 O2 110.66(15) . . ?
O1 P1 O3 110.22(14) . . ?
O1 P1 C1 109.06(17) . . ?
O2 P1 Na1 69.71(11) . . ?
O2 P1 Na1 119.40(11) . 7_575 ?
O2 P1 O3 112.38(15) . . ?
O2 P1 C1 106.39(16) . . ?
O3 P1 Na1 128.58(11) . . ?
O3 P1 Na1 37.94(10) . 7_575 ?
O3 P1 C1 107.98(16) . . ?
C1 P1 Na1 120.89(13) . . ?
C1 P1 Na1 130.17(13) . 7_575 ?
O4 P2 Na1 139.79(12) . 8_755 ?
O4 P2 C5 106.95(17) . . ?
O5 P2 Na1 103.77(12) . 8_755 ?
O5 P2 O4 112.52(16) . . ?
O5 P2 O6 111.74(16) . . ?
O5 P2 C5 108.89(17) . . ?
O6 P2 Na1 34.79(11) . 8_755 ?
O6 P2 O4 111.76(15) . . ?
O6 P2 C5 104.50(17) . . ?
C5 P2 Na1 75.64(13) . 8_755 ?
Zn1 O1 Na1 112.22(12) . . ?
P1 O1 Zn1 133.45(16) . . ?
P1 O1 Na1 112.83(14) . . ?
Zn2 O2 Na1 82.41(9) 7_576 . ?
P1 O2 Zn2 134.72(15) . 7_576 ?
P1 O2 Na1 81.80(11) . . ?
Zn2 O3 Na1 101.94(11) . 7_575 ?
P1 O3 Zn2 134.04(15) . . ?
P1 O3 Na1 118.61(14) . 7_575 ?
P2 O4 Zn1 123.94(17) . . ?
P2 O5 Zn1 142.57(17) . 8_756 ?
Zn1 O6 Na1 95.25(11) 2_665 8_755 ?
P2 O6 Zn1 133.68(17) . 2_665 ?
P2 O6 Na1 122.84(15) . 8_755 ?
Na1 O7 H7A 110.5 . . ?
Na1 O7 H7B 109.9 . . ?
H7A O7 H7B 107.6 . . ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 C4 117.9(3) . . ?
C4 C2 C1 120.6(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C8 120.8(4) . 4_465 ?
C8 C3 H3 119.6 4_465 . ?
C2 C4 H4 119.4 . . ?
C7 C4 C2 121.1(4) 4_465 . ?
C7 C4 H4 119.4 4_465 . ?
P2 C5 H5A 108.5 . . ?
P2 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 P2 115.2(3) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 C8 117.9(3) . . ?
C8 C6 C5 120.4(3) . . ?
C4 C7 H7 119.5 4_565 . ?
C6 C7 C4 121.1(4) . 4_565 ?
C6 C7 H7 119.5 . . ?
C3 C8 C6 121.1(4) 4_565 . ?
C3 C8 H8 119.4 4_565 . ?
C6 C8 H8 119.4 . . ?

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
Na1 P1 O1 Zn1 -164.6(3) . . . . ?
Na1 P1 O1 Zn1 -47.60(18) 7_575 . . . ?
Na1 P1 O1 Na1 116.98(13) 7_575 . . . ?
Na1 P1 O2 Zn2 70.7(2) . . . 7_576 ?
Na1 P1 O2 Zn2 -12.2(3) 7_575 . . 7_576 ?
Na1 P1 O2 Na1 -82.86(9) 7_575 . . . ?
Na1 P1 O3 Zn2 -120.52(19) . . . . ?
Na1 P1 O3 Zn2 -148.8(3) 7_575 . . . ?
Na1 P1 O3 Na1 28.3(2) . . . 7_575 ?
Na1 P1 C1 C2 23.6(3) . . . . ?
Na1 P1 C1 C2 151.2(2) 7_575 . . . ?
Na1 P2 O4 Zn1 -8.3(3) 8_755 . . . ?
Na1 P2 O5 Zn1 147.0(3) 8_755 . . 8_756 ?
Na1 P2 O6 Zn1 -140.1(3) 8_755 . . 2_665 ?
Na1 P2 C5 C6 146.3(3) 8_755 . . . ?
P1 C1 C2 C3 -76.6(4) . . . . ?
P1 C1 C2 C4 104.6(4) . . . . ?
P2 C5 C6 C7 64.8(5) . . . . ?
P2 C5 C6 C8 -114.5(4) . . . . ?
O1 P1 O2 Zn2 69.9(3) . . . 7_576 ?
O1 P1 O2 Na1 -0.84(13) . . . . ?
O1 P1 O3 Zn2 -163.2(2) . . . . ?
O1 P1 O3 Na1 -14.3(2) . . . 7_575 ?
O1 P1 C1 C2 67.2(3) . . . . ?
O2 P1 O1 Zn1 -163.38(18) . . . . ?
O2 P1 O1 Na1 1.20(19) . . . . ?
O2 P1 O3 Zn2 -39.2(3) . . . . ?
O2 P1 O3 Na1 109.60(17) . . . 7_575 ?
O2 P1 C1 C2 -52.2(3) . . . . ?
O3 P1 O1 Zn1 -38.5(3) . . . . ?
O3 P1 O1 Na1 126.12(16) . . . . ?
O3 P1 O2 Zn2 -53.8(3) . . . 7_576 ?
O3 P1 O2 Na1 -124.53(13) . . . . ?
O3 P1 C1 C2 -173.0(3) . . . . ?
O4 P2 O5 Zn1 -15.3(4) . . . 8_756 ?
O4 P2 O6 Zn1 69.8(3) . . . 2_665 ?
O4 P2 O6 Na1 -150.08(17) . . . 8_755 ?
O4 P2 C5 C6 -75.4(3) . . . . ?
O5 P2 O4 Zn1 144.54(18) . . . . ?
O5 P2 O6 Zn1 -57.3(3) . . . 2_665 ?
O5 P2 O6 Na1 82.8(2) . . . 8_755 ?
O5 P2 C5 C6 46.4(3) . . . . ?
O6 P2 O4 Zn1 17.9(3) . . . . ?
O6 P2 O5 Zn1 111.4(3) . . . 8_756 ?
O6 P2 C5 C6 165.9(3) . . . . ?
C1 P1 O1 Zn1 79.9(2) . . . . ?
C1 P1 O1 Na1 -115.50(17) . . . . ?
C1 P1 O2 Zn2 -171.8(2) . . . 7_576 ?
C1 P1 O2 Na1 117.50(14) . . . . ?
C1 P1 O3 Zn2 77.8(3) . . . . ?
C1 P1 O3 Na1 -133.38(19) . . . 7_575 ?
C1 C2 C3 C8 -176.8(4) . . . 4_465 ?
C1 C2 C4 C7 177.1(4) . . . 4_465 ?
C3 C2 C4 C7 -1.8(6) . . . 4_465 ?
C4 C2 C3 C8 2.1(6) . . . 4_465 ?
C5 P2 O4 Zn1 -95.9(2) . . . . ?
C5 P2 O5 Zn1 -133.7(3) . . . 8_756 ?
C5 P2 O6 Zn1 -174.8(2) . . . 2_665 ?
C5 P2 O6 Na1 -34.8(2) . . . 8_755 ?
C5 C6 C7 C4 -176.7(4) . . . 4_565 ?
C5 C6 C8 C3 176.9(4) . . . 4_565 ?
C7 C6 C8 C3 -2.4(6) . . . 4_565 ?
C8 C6 C7 C4 2.7(6) . . . 4_565 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1502888
_database_code_depnum_ccdc_archive 'CCDC 1502888'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_audit_creation_date             2016-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H24 Na2 O15 P4 Zn2'
_chemical_formula_sum            'C16 H24 Na2 O15 P4 Zn2'
_chemical_formula_weight         756.95
_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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9501(18)
_cell_length_b                   5.2845(4)
_cell_length_c                   23.550(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3730(10)
_cell_angle_gamma                90
_cell_volume                     2602.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.682
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.8615
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_meas      1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6003
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1616
_reflns_number_total             2293
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.056
_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)+(0.0389P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, All C(H,H) groups
 At 1.5 times of:
  H5 of O5, H8A of O8
2.a Riding coordinates:
 O7(H7)
2.b Rotating group:
 O8(H8A)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7A), C8(H8)
2.e Tetrahedral OH refined with riding coordinates:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.19537(2) 0.64904(11) 0.29914(2) 0.01812(19) Uani 1 1 d . . . . .
Na1 Na 0.07352(10) 0.6119(5) 0.21148(10) 0.0436(6) Uani 1 1 d . . . . .
O1 O 0.20603(14) 0.2989(6) 0.32292(12) 0.0203(8) Uani 1 1 d . . . . .
O2 O 0.31111(14) 0.1813(7) 0.28270(12) 0.0246(8) Uani 1 1 d . . . . .
O3 O 0.25176(15) -0.1282(6) 0.34207(13) 0.0246(8) Uani 1 1 d . . . . .
O4 O 0.10554(14) 0.7267(7) 0.30824(12) 0.0246(8) Uani 1 1 d . . . . .
O5 O 0.09029(17) 1.1526(7) 0.35326(15) 0.0388(10) Uani 1 1 d . . . . .
H5 H 0.1286 1.1563 0.3479 0.058 Uiso 1 1 calc R . . . .
O6 O -0.00313(15) 0.8887(7) 0.32890(14) 0.0330(10) Uani 1 1 d . . . . .
O7 O 0.0000 0.3424(11) 0.2500 0.0597(19) Uani 1 2 d S T P . .
H7 H 0.0180 0.2491 0.2756 0.072 Uiso 1 1 d R . . . .
P1 P 0.26732(5) 0.1446(2) 0.33164(5) 0.0160(3) Uani 1 1 d . . . . .
P2 P 0.06558(6) 0.8754(3) 0.34780(5) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.3125(2) 0.2636(11) 0.39277(17) 0.0215(12) Uani 1 1 d . . . . .
H1A H 0.3519 0.1678 0.3975 0.026 Uiso 1 1 calc R . . . .
H1B H 0.3239 0.4380 0.3854 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2794(2) 0.2542(10) 0.44815(18) 0.0198(11) Uani 1 1 d . . . . .
C3 C 0.2393(2) 0.4449(11) 0.46244(19) 0.0254(12) Uani 1 1 d . . . . .
H3 H 0.2315 0.5791 0.4374 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2099(2) 0.4410(10) 0.5138(2) 0.0263(12) Uani 1 1 d . . . . .
H4 H 0.1826 0.5722 0.5225 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0751(2) 0.7444(12) 0.41749(19) 0.0314(13) Uani 1 1 d . . . . .
H5A H 0.0630 0.5673 0.4157 0.038 Uiso 1 1 calc R . . . .
H5B H 0.1199 0.7526 0.4302 0.038 Uiso 1 1 calc R . . . .
C6 C 0.0362(2) 0.8752(11) 0.46103(19) 0.0273(13) Uani 1 1 d . . . . .
C7 C 0.0607(2) 1.0787(12) 0.4908(2) 0.0350(15) Uani 1 1 d . . . . .
H7A H 0.1020 1.1334 0.4853 0.042 Uiso 1 1 calc R . . . .
C8 C -0.0239(3) 0.7952(11) 0.4707(2) 0.0339(14) Uani 1 1 d . . . . .
H8 H -0.0407 0.6547 0.4513 0.041 Uiso 1 1 calc R . . . .
O8 O 0.0802(3) 0.2871(11) 0.1406(3) 0.121(2) Uani 1 1 d . . . . .
H8A H 0.0484 0.1774 0.1429 0.182 Uiso 1 1 d GR . . . .


_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
Zn1 Na1 3.193(2) . ?
Zn1 O1 1.942(3) . ?
Zn1 O2 1.932(3) 4 ?
Zn1 O3 1.914(3) 1_565 ?
Zn1 O4 1.950(3) . ?
Na1 Na1 3.666(4) 2 ?
Na1 O2 2.441(4) 4 ?
Na1 O4 2.415(4) . ?
Na1 O6 2.248(4) 2 ?
Na1 O7 2.321(4) . ?
Na1 P2 3.450(2) 2 ?
Na1 O8 2.404(6) . ?
O1 P1 1.525(3) . ?
O2 Zn1 1.932(3) 4_545 ?
O2 Na1 2.441(4) 4_545 ?
O2 P1 1.527(3) . ?
O3 Zn1 1.914(3) 1_545 ?
O3 P1 1.502(3) . ?
O4 P2 1.509(3) . ?
O5 H5 0.8200 . ?
O5 P2 1.556(4) . ?
O6 Na1 2.248(4) 2 ?
O6 P2 1.483(3) . ?
O7 Na1 2.321(4) 2 ?
O7 H7 0.8501 . ?
P1 C1 1.790(4) . ?
P2 Na1 3.450(2) 2 ?
P2 C5 1.782(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.513(6) . ?
C2 C3 1.368(7) . ?
C2 C4 1.377(7) 7_556 ?
C3 H3 0.9300 . ?
C3 C4 1.388(7) . ?
C4 C2 1.377(7) 7_556 ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.513(7) . ?
C6 C7 1.366(7) . ?
C6 C8 1.361(7) . ?
C7 H7A 0.9300 . ?
C7 C8 1.394(7) 5_576 ?
C8 C7 1.394(7) 5_576 ?
C8 H8 0.9300 . ?
O8 H8A 0.8865 . ?

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 Zn1 Na1 101.65(10) . . ?
O1 Zn1 O4 105.31(13) . . ?
O2 Zn1 Na1 49.74(10) 4 . ?
O2 Zn1 O1 111.83(14) 4 . ?
O2 Zn1 O4 94.55(13) 4 . ?
O3 Zn1 Na1 145.53(11) 1_565 . ?
O3 Zn1 O1 112.13(13) 1_565 . ?
O3 Zn1 O2 118.54(14) 1_565 4 ?
O3 Zn1 O4 112.47(14) 1_565 . ?
O4 Zn1 Na1 49.01(10) . . ?
Zn1 Na1 Na1 110.07(9) . 2 ?
Zn1 Na1 P2 149.43(8) . 2 ?
O2 Na1 Zn1 37.16(7) 4 . ?
O2 Na1 Na1 146.15(13) 4 2 ?
O2 Na1 P2 140.56(12) 4 2 ?
O4 Na1 Zn1 37.57(8) . . ?
O4 Na1 Na1 74.21(10) . 2 ?
O4 Na1 O2 71.94(11) . 4 ?
O4 Na1 P2 117.50(11) . 2 ?
O6 Na1 Zn1 135.49(13) 2 . ?
O6 Na1 Na1 70.12(10) 2 2 ?
O6 Na1 O2 123.29(16) 2 4 ?
O6 Na1 O4 112.01(15) 2 . ?
O6 Na1 O7 97.51(14) 2 . ?
O6 Na1 P2 17.96(9) 2 2 ?
O6 Na1 O8 103.6(2) 2 . ?
O7 Na1 Zn1 107.98(8) . . ?
O7 Na1 Na1 37.85(13) . 2 ?
O7 Na1 O2 138.42(14) . 4 ?
O7 Na1 O4 86.52(12) . . ?
O7 Na1 P2 80.89(9) . 2 ?
O7 Na1 O8 84.28(18) . . ?
P2 Na1 Na1 59.06(5) 2 2 ?
O8 Na1 Zn1 114.6(2) . . ?
O8 Na1 Na1 115.37(14) . 2 ?
O8 Na1 O2 92.77(18) . 4 ?
O8 Na1 O4 144.1(2) . . ?
O8 Na1 P2 95.1(2) . 2 ?
P1 O1 Zn1 129.04(19) . . ?
Zn1 O2 Na1 93.10(13) 4_545 4_545 ?
P1 O2 Zn1 137.04(19) . 4_545 ?
P1 O2 Na1 125.13(17) . 4_545 ?
P1 O3 Zn1 129.60(19) . 1_545 ?
Zn1 O4 Na1 93.43(13) . . ?
P2 O4 Zn1 138.7(2) . . ?
P2 O4 Na1 125.45(18) . . ?
P2 O5 H5 109.5 . . ?
P2 O6 Na1 134.2(2) . 2 ?
Na1 O7 Na1 104.3(3) 2 . ?
Na1 O7 H7 110.9 2 . ?
Na1 O7 H7 110.8 . . ?
O1 P1 O2 111.65(18) . . ?
O1 P1 C1 108.8(2) . . ?
O2 P1 C1 104.47(19) . . ?
O3 P1 O1 110.26(18) . . ?
O3 P1 O2 113.0(2) . . ?
O3 P1 C1 108.4(2) . . ?
O4 P2 Na1 91.49(14) . 2 ?
O4 P2 O5 110.3(2) . . ?
O4 P2 C5 109.3(2) . . ?
O5 P2 Na1 133.02(16) . 2 ?
O5 P2 C5 105.7(2) . . ?
O6 P2 Na1 27.86(16) . 2 ?
O6 P2 O4 113.78(19) . . ?
O6 P2 O5 107.0(2) . . ?
O6 P2 C5 110.4(2) . . ?
C5 P2 Na1 105.2(2) . 2 ?
P1 C1 H1A 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 P1 115.8(3) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 C4 118.1(4) . 7_556 ?
C4 C2 C1 121.4(5) 7_556 . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C4 C3 121.0(5) 7_556 . ?
C2 C4 H4 119.5 7_556 . ?
C3 C4 H4 119.5 . . ?
P2 C5 H5A 108.7 . . ?
P2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 P2 114.3(4) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C7 C6 C5 120.5(5) . . ?
C8 C6 C5 120.7(5) . . ?
C8 C6 C7 118.8(5) . . ?
C6 C7 H7A 119.8 . . ?
C6 C7 C8 120.4(5) . 5_576 ?
C8 C7 H7A 119.8 5_576 . ?
C6 C8 C7 120.8(5) . 5_576 ?
C6 C8 H8 119.6 . . ?
C7 C8 H8 119.6 5_576 . ?
Na1 O8 H8A 110.5 . . ?

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
Zn1 O1 P1 O2 -45.4(3) . . . . ?
Zn1 O1 P1 O3 -171.9(2) . . . . ?
Zn1 O1 P1 C1 69.4(3) . . . . ?
Zn1 O2 P1 O1 -54.6(4) 4_545 . . . ?
Zn1 O2 P1 O3 70.3(4) 4_545 . . . ?
Zn1 O2 P1 C1 -172.0(3) 4_545 . . . ?
Zn1 O3 P1 O1 51.3(3) 1_545 . . . ?
Zn1 O3 P1 O2 -74.4(3) 1_545 . . . ?
Zn1 O3 P1 C1 170.3(2) 1_545 . . . ?
Zn1 O4 P2 Na1 -169.4(3) . . . 2 ?
Zn1 O4 P2 O5 53.1(4) . . . . ?
Zn1 O4 P2 O6 173.3(3) . . . . ?
Zn1 O4 P2 C5 -62.8(4) . . . . ?
Na1 O2 P1 O1 156.9(2) 4_545 . . . ?
Na1 O2 P1 O3 -78.1(3) 4_545 . . . ?
Na1 O2 P1 C1 39.5(3) 4_545 . . . ?
Na1 O4 P2 Na1 33.4(2) . . . 2 ?
Na1 O4 P2 O5 -104.1(3) . . . . ?
Na1 O4 P2 O6 16.2(3) . . . . ?
Na1 O4 P2 C5 140.1(3) . . . . ?
Na1 O6 P2 O4 39.4(4) 2 . . . ?
Na1 O6 P2 O5 161.5(3) 2 . . . ?
Na1 O6 P2 C5 -83.9(3) 2 . . . ?
Na1 P2 C5 C6 -81.9(4) 2 . . . ?
O1 P1 C1 C2 59.7(4) . . . . ?
O2 P1 C1 C2 179.0(4) . . . . ?
O3 P1 C1 C2 -60.2(4) . . . . ?
O4 P2 C5 C6 -179.0(4) . . . . ?
O5 P2 C5 C6 62.3(5) . . . . ?
O6 P2 C5 C6 -53.1(5) . . . . ?
P1 C1 C2 C3 -85.0(5) . . . . ?
P1 C1 C2 C4 96.9(5) . . . 7_556 ?
P2 C5 C6 C7 -88.3(5) . . . . ?
P2 C5 C6 C8 90.7(6) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C2 0.3(8) . . . 7_556 ?
C4 C2 C3 C4 -0.3(8) 7_556 . . . ?
C5 C6 C7 C8 177.6(5) . . . 5_576 ?
C5 C6 C8 C7 -177.6(5) . . . 5_576 ?
C7 C6 C8 C7 1.4(9) . . . 5_576 ?
C8 C6 C7 C8 -1.4(9) . . . 5_576 ?

_olex2_submission_special_instructions 'No special instructions were received'
