#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511420.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4511420
loop_
_publ_author_name
'Gagnon, Kevin J.'
'Teat, Simon J.'
'Beal, Zachary J.'
'Embry, Alyssa M.'
'Strayer, Megan E.'
'Clearfield, Abraham'
_publ_section_title
;
 Isoreticular Investigation into the Formation of Four New Zinc
 Alkylbisphosphonate Families
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3612
_journal_paper_doi               10.1021/cg500568e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C17 H52 O28 P6 Zn5'
_chemical_formula_weight         1217.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.529(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.215(5)
_cell_length_b                   17.112(5)
_cell_length_c                   10.343(2)
_cell_measurement_reflns_used    8185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5985
_cell_measurement_theta_min      2.7165
_cell_volume                     4096.0(17)
_computing_cell_refinement       'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX-II Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.34A Bruker-AXS, Madison WI'
_computing_molecular_graphics
;
Bruker SHELXTL Bruker-AXS, Madison WI
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
and local programs
;
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2013/4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT 2014/1 Bruker-AXS, Madison WI'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '/w scans with narrow frames'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         29.699
_diffrn_reflns_theta_min         2.719
_diffrn_source
;
Advanced Light Source, station 11.3.1
;
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS, Madison WI'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.177
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         12627
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0614
_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)+(0.0705P)²+8.7381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9168
_reflns_number_total             12627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500568e_si_002.cif
_cod_data_source_block           zac5
_cod_depositor_comments
'Adding full bibliography for 4511411--4511421.cif.'
_cod_original_cell_volume        4095.9(17)
_cod_database_code               4511420
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.944
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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'
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
O1W O -0.3695(2) 0.4085(3) 0.6882(5) 0.0480(11) Uani 1 1 d . . . . .
H1WA H -0.3974 0.4381 0.7040 0.058 Uiso 1 1 d R U . . .
H1WB H -0.3796 0.3609 0.6826 0.058 Uiso 1 1 d R U . . .
Zn1 Zn -0.43383(2) 0.33345(3) 0.22032(5) 0.01861(11) Uani 1 1 d . . . . .
Zn2 Zn -0.04534(2) 0.32323(3) 0.13582(6) 0.02571(13) Uani 1 1 d . . . . .
Zn3 Zn -0.47595(2) 0.66789(3) 0.11824(5) 0.01829(11) Uani 1 1 d . . . . .
Zn4 Zn -0.04719(3) 0.66860(3) 0.15446(6) 0.02636(13) Uani 1 1 d . . . . .
P1 P -0.39958(5) 0.26788(6) -0.03048(11) 0.0183(2) Uani 1 1 d . . . . .
P2 P -0.07948(6) 0.25443(8) -0.12518(12) 0.0277(3) Uani 1 1 d . . . . .
P3 P -0.08873(7) 0.50172(8) 0.02700(15) 0.0335(3) Uani 1 1 d . . . . .
P4 P -0.40618(5) 0.50852(6) 0.11488(11) 0.0202(2) Uani 1 1 d . . . . .
P5 P -0.43771(5) 0.78680(6) 0.34694(10) 0.0179(2) Uani 1 1 d . . . . .
P6 P -0.08553(5) 0.77466(7) 0.37084(12) 0.0236(2) Uani 1 1 d . . . . .
O1 O -0.40118(15) 0.25484(19) 0.1154(3) 0.0241(6) Uani 1 1 d . . . . .
O2 O -0.41744(15) 0.19205(18) -0.0989(3) 0.0245(7) Uani 1 1 d . . . . .
O3 O -0.43943(14) 0.33599(18) -0.0765(3) 0.0235(6) Uani 1 1 d . . . . .
O4 O -0.07191(16) 0.2394(2) 0.0209(3) 0.0311(8) Uani 1 1 d . . . . .
O5 O -0.03382(16) 0.3096(2) -0.1709(4) 0.0360(8) Uani 1 1 d . . . . .
O6 O -0.07794(19) 0.1758(2) -0.1970(4) 0.0362(9) Uani 1 1 d . . . . .
O7 O -0.07698(18) 0.4182(2) 0.0592(4) 0.0391(9) Uani 1 1 d . . . . .
O8 O -0.0557(2) 0.5568(2) 0.1241(4) 0.0428(10) Uani 1 1 d . . . . .
O9 O -0.0733(2) 0.5182(3) -0.1158(4) 0.0465(10) Uani 1 1 d . . . . .
H9 H -0.0831 0.5038 -0.1931 0.070 Uiso 1 1 d R U . . .
O10 O -0.40122(14) 0.43768(17) 0.2029(3) 0.0230(6) Uani 1 1 d . . . . .
O11 O -0.40217(18) 0.4834(2) -0.0289(3) 0.0320(8) Uani 1 1 d . . . . .
H11 H -0.4142 0.4373 -0.0390 0.048 Uiso 1 1 calc R U . . .
O12 O -0.46068(14) 0.55498(17) 0.1311(3) 0.0229(6) Uani 1 1 d . . . . .
O13 O -0.45300(14) 0.70568(17) 0.2909(3) 0.0221(6) Uani 1 1 d . . . . .
O14 O -0.48335(14) 0.84781(18) 0.3002(3) 0.0242(7) Uani 1 1 d . . . . .
O15 O -0.43117(14) 0.78214(19) 0.4941(3) 0.0234(6) Uani 1 1 d . . . . .
O16 O -0.07417(15) 0.6916(2) 0.3236(3) 0.0274(7) Uani 1 1 d . . . . .
O17 O -0.03908(15) 0.8331(2) 0.3305(4) 0.0307(8) Uani 1 1 d . . . . .
O18 O -0.08998(16) 0.7747(2) 0.5156(3) 0.0315(8) Uani 1 1 d . . . . .
C1B C -0.3270(2) 0.2908(3) -0.0627(6) 0.0340(11) Uani 0.117(11) 1 d D U P A 1
H1C H -0.3251 0.2965 -0.1575 0.041 Uiso 0.117(11) 1 calc R U P A 1
H1D H -0.3163 0.3417 -0.0221 0.041 Uiso 0.117(11) 1 calc R U P A 1
C1A C -0.3270(2) 0.2908(3) -0.0627(6) 0.0340(11) Uani 0.883(11) 1 d D U P A 2
H1A H -0.3251 0.2965 -0.1575 0.041 Uiso 0.883(11) 1 calc R U P A 2
H1B H -0.3163 0.3417 -0.0221 0.041 Uiso 0.883(11) 1 calc R U P A 2
C2B C -0.2832(2) 0.2295(4) -0.0126(7) 0.0501(16) Uani 0.117(11) 1 d D U P A 1
H2D H -0.3022 0.1777 -0.0110 0.060 Uiso 0.117(11) 1 calc R U P A 1
H2C H -0.2683 0.2427 0.0771 0.060 Uiso 0.117(11) 1 calc R U P A 1
C2A C -0.2832(2) 0.2295(4) -0.0126(7) 0.0501(16) Uani 0.883(11) 1 d D U P A 2
H2A H -0.2900 0.1809 -0.0634 0.060 Uiso 0.883(11) 1 calc R U P A 2
H2B H -0.2895 0.2175 0.0789 0.060 Uiso 0.883(11) 1 calc R U P A 2
C3B C -0.2326(10) 0.2262(16) -0.101(3) 0.045(7) Uani 0.117(11) 1 d D U P A 1
H3C H -0.2077 0.1806 -0.0770 0.054 Uiso 0.117(11) 1 calc R U P A 1
H3D H -0.2479 0.2200 -0.1924 0.054 Uiso 0.117(11) 1 calc R U P A 1
C3A C -0.2204(3) 0.2548(6) -0.0204(6) 0.051(2) Uani 0.883(11) 1 d D U P A 2
H3A H -0.2148 0.3070 0.0199 0.061 Uiso 0.883(11) 1 calc R U P A 2
H3B H -0.1947 0.2175 0.0294 0.061 Uiso 0.883(11) 1 calc R U P A 2
C4B C -0.1969(16) 0.301(2) -0.086(5) 0.051(7) Uani 0.117(11) 1 d D U P A 1
H4C H -0.2223 0.3469 -0.1068 0.061 Uiso 0.117(11) 1 calc R U P A 1
H4D H -0.1812 0.3067 0.0057 0.061 Uiso 0.117(11) 1 calc R U P A 1
C4A C -0.2036(3) 0.2583(5) -0.1602(6) 0.0418(17) Uani 0.883(11) 1 d D U P A 2
H4A H -0.2349 0.2843 -0.2147 0.050 Uiso 0.883(11) 1 calc R U P A 2
H4B H -0.1997 0.2044 -0.1930 0.050 Uiso 0.883(11) 1 calc R U P A 2
C5B C -0.1469(2) 0.3022(4) -0.1738(6) 0.0398(13) Uani 0.117(11) 1 d D U P A 1
H5C H -0.1380 0.3576 -0.1910 0.048 Uiso 0.117(11) 1 calc R U P A 1
H5D H -0.1616 0.2790 -0.2577 0.048 Uiso 0.117(11) 1 calc R U P A 1
C5A C -0.1469(2) 0.3022(4) -0.1738(6) 0.0398(13) Uani 0.883(11) 1 d D U P A 2
H5A H -0.1484 0.3512 -0.1233 0.048 Uiso 0.883(11) 1 calc R U P A 2
H5B H -0.1459 0.3172 -0.2661 0.048 Uiso 0.883(11) 1 calc R U P A 2
C6A C -0.1648(3) 0.5210(6) 0.0307(8) 0.070(2) Uani 0.611(11) 1 d D U P B 3
H6A H -0.1753 0.5690 -0.0190 0.084 Uiso 0.611(11) 1 calc R U P B 3
H6B H -0.1875 0.4770 -0.0094 0.084 Uiso 0.611(11) 1 calc R U P B 3
C7A C -0.1790(4) 0.5313(8) 0.1742(11) 0.054(3) Uani 0.611(11) 1 d D U P B 3
H7A H -0.1788 0.4794 0.2166 0.065 Uiso 0.611(11) 1 calc R U P B 3
H7B H -0.1485 0.5634 0.2205 0.065 Uiso 0.611(11) 1 calc R U P B 3
C8A C -0.2383(3) 0.5705(7) 0.1862(12) 0.054(3) Uani 0.611(11) 1 d D U P B 3
H8A H -0.2435 0.5791 0.2792 0.064 Uiso 0.611(11) 1 calc R U P B 3
H8B H -0.2382 0.6223 0.1437 0.064 Uiso 0.611(11) 1 calc R U P B 3
C9A C -0.2892(3) 0.5239(6) 0.1270(13) 0.042(2) Uani 0.611(11) 1 d D U P B 3
H9A H -0.2901 0.4715 0.1677 0.050 Uiso 0.611(11) 1 calc R U P B 3
H9B H -0.2861 0.5170 0.0327 0.050 Uiso 0.611(11) 1 calc R U P B 3
C10A C -0.3451(2) 0.5700(3) 0.1513(6) 0.0322(11) Uani 0.611(11) 1 d D U P B 3
H10A H -0.3481 0.6171 0.0956 0.039 Uiso 0.611(11) 1 calc R U P B 3
H10B H -0.3438 0.5870 0.2430 0.039 Uiso 0.611(11) 1 calc R U P B 3
C6B C -0.1648(3) 0.5210(6) 0.0307(8) 0.070(2) Uani 0.389(11) 1 d D U P B 4
H6C H -0.1712 0.5782 0.0330 0.084 Uiso 0.389(11) 1 calc R U P B 4
H6D H -0.1855 0.5005 -0.0496 0.084 Uiso 0.389(11) 1 calc R U P B 4
C7B C -0.1902(6) 0.4830(12) 0.1499(16) 0.056(4) Uani 0.389(11) 1 d D U P B 4
H7C H -0.1773 0.4279 0.1545 0.067 Uiso 0.389(11) 1 calc R U P B 4
H7D H -0.1728 0.5095 0.2286 0.067 Uiso 0.389(11) 1 calc R U P B 4
C8B C -0.2556(5) 0.4838(9) 0.1560(19) 0.051(4) Uani 0.389(11) 1 d D U P B 4
H8C H -0.2726 0.4401 0.1031 0.061 Uiso 0.389(11) 1 calc R U P B 4
H8D H -0.2646 0.4749 0.2469 0.061 Uiso 0.389(11) 1 calc R U P B 4
C9B C -0.2838(5) 0.5599(10) 0.1080(18) 0.044(4) Uani 0.389(11) 1 d D U P B 4
H9C H -0.2855 0.5612 0.0120 0.053 Uiso 0.389(11) 1 calc R U P B 4
H9D H -0.2596 0.6044 0.1410 0.053 Uiso 0.389(11) 1 calc R U P B 4
C10B C -0.3451(2) 0.5700(3) 0.1513(6) 0.0322(11) Uani 0.389(11) 1 d D U P B 4
H10C H -0.3576 0.6228 0.1213 0.039 Uiso 0.389(11) 1 calc R U P B 4
H10D H -0.3404 0.5729 0.2472 0.039 Uiso 0.389(11) 1 calc R U P B 4
C11 C -0.3710(2) 0.8197(3) 0.2889(5) 0.0261(9) Uani 1 1 d . . . . .
H11A H -0.3741 0.8155 0.1932 0.031 Uiso 1 1 calc R U . . .
H11B H -0.3660 0.8757 0.3111 0.031 Uiso 1 1 calc R U . . .
C12 C -0.3164(2) 0.7754(3) 0.3421(5) 0.0308(10) Uani 1 1 d . . . . .
H12A H -0.3120 0.7807 0.4377 0.037 Uiso 1 1 calc R U . . .
H12B H -0.3209 0.7192 0.3212 0.037 Uiso 1 1 calc R U . . .
C13 C -0.2626(2) 0.8062(4) 0.2856(6) 0.0368(12) Uani 1 1 d . . . . .
H13A H -0.2610 0.8635 0.2976 0.044 Uiso 1 1 calc R U . . .
H13B H -0.2657 0.7956 0.1912 0.044 Uiso 1 1 calc R U . . .
C14 C -0.2067(2) 0.7709(3) 0.3452(6) 0.0340(11) Uani 1 1 d . . . . .
H14A H -0.2069 0.7140 0.3278 0.041 Uiso 1 1 calc R U . . .
H14B H -0.2046 0.7783 0.4404 0.041 Uiso 1 1 calc R U . . .
C15 C -0.1531(2) 0.8075(3) 0.2920(5) 0.0304(10) Uani 1 1 d . . . . .
H15A H -0.1554 0.8650 0.3009 0.037 Uiso 1 1 calc R U . . .
H15B H -0.1536 0.7954 0.1983 0.037 Uiso 1 1 calc R U . . .
Zn5 Zn -0.5000 0.5000 0.5000 0.02203(16) Uani 1 2 d S . P . .
O2W O -0.53058(15) 0.49006(19) 0.3034(3) 0.0250(7) Uani 1 1 d . . . . .
H2WA H -0.5306 0.4419 0.2841 0.030 Uiso 1 1 d R U . . .
H2WB H -0.5101 0.5182 0.2572 0.030 Uiso 1 1 d R U . . .
O3W O -0.58645(16) 0.5023(2) 0.5512(4) 0.0318(8) Uani 1 1 d . . . . .
H3WA H -0.5901 0.5239 0.6240 0.038 Uiso 1 1 d R U . . .
H3WB H -0.6213 0.5046 0.5199 0.038 Uiso 1 1 d R U . . .
O4W O -0.49692(17) 0.61736(19) 0.4825(4) 0.0346(9) Uani 1 1 d . . . . .
H4WB H -0.4946 0.6261 0.4024 0.041 Uiso 1 1 d R U . . .
H4WA H -0.5332 0.6245 0.4800 0.041 Uiso 1 1 d R U . . .
Zn6 Zn 0.0000 0.5000 0.5000 0.0378(2) Uani 1 2 d S . P . .
O7W O 0.0511(2) 0.4030(2) 0.4491(4) 0.0470(11) Uani 1 1 d . . . . .
O5W O -0.0467(2) 0.4229(3) 0.6177(5) 0.0529(12) Uani 1 1 d . . . . .
O6W O -0.0602(2) 0.4768(3) 0.3521(4) 0.0510(12) Uani 1 1 d . . . . .
O1S O -0.2605(3) 0.4500(4) 0.6814(8) 0.092(2) Uani 1 1 d . . . . .
H1SA H -0.2956 0.4379 0.6807 0.138 Uiso 1 1 calc R U . . .
O2S O -0.2930(4) 0.5193(7) 0.5125(10) 0.144(4) Uani 1 1 d . . . . .
C1S C -0.2527(5) 0.4943(6) 0.5821(11) 0.081(3) Uani 1 1 d . . . . .
C2S C -0.1918(5) 0.5096(8) 0.5630(13) 0.121(5) Uani 1 1 d . . . . .
H2SA H -0.1844 0.5659 0.5688 0.181 Uiso 1 1 calc R U . . .
H2SB H -0.1831 0.4906 0.4772 0.181 Uiso 1 1 calc R U . . .
H2SC H -0.1672 0.4824 0.6300 0.181 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0101 0.0057 'Calculated using XDISP in WinGX (Farrugia, 1999)'
P P 0.0974 0.0893 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Zn Zn 0.3063 1.3611 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
H1WA O1W H1WB 111.9 . .
O1 Zn1 O2 109.43(14) . 4_566
O1 Zn1 O14 117.40(14) . 2_445
O2 Zn1 O14 104.70(15) 4_566 2_445
O1 Zn1 O10 114.50(14) . .
O2 Zn1 O10 104.36(14) 4_566 .
O14 Zn1 O10 105.27(14) 2_445 .
O7 Zn2 O4 106.26(17) . .
O7 Zn2 O6 101.30(17) . 4_566
O4 Zn2 O6 115.24(16) . 4_566
O7 Zn2 O17 109.99(17) . 2_545
O4 Zn2 O17 115.92(16) . 2_545
O6 Zn2 O17 107.10(17) 4_566 2_545
O15 Zn3 O13 110.18(13) 4_575 .
O15 Zn3 O12 112.29(14) 4_575 .
O13 Zn3 O12 103.34(13) . .
O15 Zn3 O3 116.79(14) 4_575 3_465
O13 Zn3 O3 114.15(14) . 3_465
O12 Zn3 O3 98.76(13) . 3_465
O5 Zn4 O18 114.24(16) 3_565 4_575
O5 Zn4 O16 105.36(16) 3_565 .
O18 Zn4 O16 112.49(15) 4_575 .
O5 Zn4 O8 107.02(19) 3_565 .
O18 Zn4 O8 109.45(17) 4_575 .
O16 Zn4 O8 107.94(16) . .
O2 P1 O1 107.95(18) . .
O2 P1 O3 111.53(19) . .
O1 P1 O3 110.78(19) . .
O2 P1 C1B 109.1(2) . .
O1 P1 C1B 108.2(2) . .
O3 P1 C1B 109.2(2) . .
O5 P2 O4 112.5(2) . .
O5 P2 O6 110.4(2) . .
O4 P2 O6 109.0(2) . .
O5 P2 C5B 104.1(3) . .
O4 P2 C5B 112.4(2) . .
O6 P2 C5B 108.3(3) . .
O7 P3 O8 111.7(2) . .
O7 P3 O9 109.3(2) . .
O8 P3 O9 111.4(3) . .
O7 P3 C6A 109.5(4) . .
O8 P3 C6A 108.3(4) . .
O9 P3 C6A 106.5(3) . .
O12 P4 O10 112.19(19) . .
O12 P4 O11 111.3(2) . .
O10 P4 O11 110.21(19) . .
O12 P4 C10A 108.9(2) . .
O10 P4 C10A 108.9(2) . .
O11 P4 C10A 105.0(2) . .
O15 P5 O13 109.43(18) . .
O15 P5 O14 111.24(19) . .
O13 P5 O14 111.23(19) . .
O15 P5 C11 109.3(2) . .
O13 P5 C11 109.7(2) . .
O14 P5 C11 105.9(2) . .
O18 P6 O16 110.1(2) . .
O18 P6 O17 111.7(2) . .
O16 P6 O17 111.8(2) . .
O18 P6 C15 108.9(2) . .
O16 P6 C15 108.1(2) . .
O17 P6 C15 106.1(2) . .
P1 O1 Zn1 119.78(19) . .
P1 O2 Zn1 132.1(2) . 4_565
P1 O3 Zn3 127.14(19) . 3_465
P2 O4 Zn2 119.3(2) . .
P2 O5 Zn4 142.9(3) . 3_565
P2 O6 Zn2 116.6(2) . 4_565
P3 O7 Zn2 163.5(3) . .
P3 O8 Zn4 138.3(3) . .
P3 O9 H9 140.1 . .
P4 O10 Zn1 140.8(2) . .
P4 O11 H11 109.5 . .
P4 O12 Zn3 131.0(2) . .
P5 O13 Zn3 133.60(19) . .
P5 O14 Zn1 127.06(19) . 2_455
P5 O15 Zn3 129.1(2) . 4_576
P6 O16 Zn4 123.4(2) . .
P6 O17 Zn2 126.9(2) . 2
P6 O18 Zn4 131.5(2) . 4_576
C2B C1B P1 113.5(4) . .
C2B C1B H1C 108.9 . .
P1 C1B H1C 108.9 . .
C2B C1B H1D 108.9 . .
P1 C1B H1D 108.9 . .
H1C C1B H1D 107.7 . .
C1B C2B C3B 110.0(12) . .
C1B C2B H2D 109.7 . .
C3B C2B H2D 109.7 . .
C1B C2B H2C 109.7 . .
C3B C2B H2C 109.7 . .
H2D C2B H2C 108.2 . .
C4B C3B C2B 109.8(15) . .
C4B C3B H3C 109.7 . .
C2B C3B H3C 109.7 . .
C4B C3B H3D 109.7 . .
C2B C3B H3D 109.7 . .
H3C C3B H3D 108.2 . .
C4A C3A H3A 109.2 . .
C4A C3A H3B 109.2 . .
H3A C3A H3B 107.9 . .
C5B C4B C3B 112.0(17) . .
C5B C4B H4C 109.2 . .
C3B C4B H4C 109.2 . .
C5B C4B H4D 109.2 . .
C3B C4B H4D 109.2 . .
H4C C4B H4D 107.9 . .
C3A C4A H4A 109.0 . .
C3A C4A H4B 109.0 . .
H4A C4A H4B 107.8 . .
C4B C5B P2 121(2) . .
C4B C5B H5C 107.1 . .
P2 C5B H5C 107.1 . .
C4B C5B H5D 107.1 . .
P2 C5B H5D 107.1 . .
H5C C5B H5D 106.8 . .
C7A C6A P3 108.8(6) . .
C7A C6A H6A 109.9 . .
P3 C6A H6A 109.9 . .
C7A C6A H6B 109.9 . .
P3 C6A H6B 109.9 . .
H6A C6A H6B 108.3 . .
C8A C7A C6A 112.5(9) . .
C8A C7A H7A 109.1 . .
C6A C7A H7A 109.1 . .
C8A C7A H7B 109.1 . .
C6A C7A H7B 109.1 . .
H7A C7A H7B 107.8 . .
C9A C8A C7A 114.3(9) . .
C9A C8A H8A 108.7 . .
C7A C8A H8A 108.7 . .
C9A C8A H8B 108.7 . .
C7A C8A H8B 108.7 . .
H8A C8A H8B 107.6 . .
C8A C9A C10A 107.6(7) . .
C8A C9A H9A 110.2 . .
C10A C9A H9A 110.2 . .
C8A C9A H9B 110.2 . .
C10A C9A H9B 110.2 . .
H9A C9A H9B 108.5 . .
C9A C10A P4 109.0(5) . .
C9A C10A H10A 109.9 . .
P4 C10A H10A 109.9 . .
C9A C10A H10B 109.9 . .
P4 C10A H10B 109.9 . .
H10A C10A H10B 108.3 . .
C8B C7B H7C 107.8 . .
C8B C7B H7D 107.8 . .
H7C C7B H7D 107.1 . .
C9B C8B C7B 113.4(11) . .
C9B C8B H8C 108.9 . .
C7B C8B H8C 108.9 . .
C9B C8B H8D 108.9 . .
C7B C8B H8D 108.9 . .
H8C C8B H8D 107.7 . .
C8B C9B H9C 109.1 . .
C8B C9B H9D 109.1 . .
H9C C9B H9D 107.8 . .
C12 C11 P5 115.7(3) . .
C12 C11 H11A 108.4 . .
P5 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
P5 C11 H11B 108.4 . .
H11A C11 H11B 107.4 . .
C13 C12 C11 111.8(4) . .
C13 C12 H12A 109.3 . .
C11 C12 H12A 109.3 . .
C13 C12 H12B 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C12 C13 C14 114.2(5) . .
C12 C13 H13A 108.7 . .
C14 C13 H13A 108.7 . .
C12 C13 H13B 108.7 . .
C14 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 112.6(5) . .
C13 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C14 C15 P6 114.4(4) . .
C14 C15 H15A 108.7 . .
P6 C15 H15A 108.7 . .
C14 C15 H15B 108.7 . .
P6 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
O4W Zn5 O4W 180.0 . 3_466
O4W Zn5 O2W 89.68(14) . 3_466
O4W Zn5 O2W 90.32(14) 3_466 3_466
O4W Zn5 O2W 90.32(14) . .
O4W Zn5 O2W 89.68(14) 3_466 .
O2W Zn5 O2W 180.0 3_466 .
O4W Zn5 O3W 87.43(14) . 3_466
O4W Zn5 O3W 92.57(14) 3_466 3_466
O2W Zn5 O3W 89.38(14) 3_466 3_466
O2W Zn5 O3W 90.62(14) . 3_466
O4W Zn5 O3W 92.57(14) . .
O4W Zn5 O3W 87.43(14) 3_466 .
O2W Zn5 O3W 90.62(14) 3_466 .
O2W Zn5 O3W 89.38(14) . .
O3W Zn5 O3W 180.0 3_466 .
Zn5 O2W H2WA 107.5 . .
Zn5 O2W H2WB 109.7 . .
H2WA O2W H2WB 114.0 . .
Zn5 O3W H3WA 113.1 . .
Zn5 O3W H3WB 143.1 . .
H3WA O3W H3WB 99.3 . .
Zn5 O4W H4WB 105.6 . .
Zn5 O4W H4WA 96.0 . .
H4WB O4W H4WA 94.8 . .
O6W Zn6 O6W 180.0(2) . 3_566
O6W Zn6 O7W 88.56(19) . 3_566
O6W Zn6 O7W 91.44(19) 3_566 3_566
O6W Zn6 O7W 91.44(19) . .
O6W Zn6 O7W 88.56(19) 3_566 .
O7W Zn6 O7W 180.0 3_566 .
O6W Zn6 O5W 87.6(2) . .
O6W Zn6 O5W 92.4(2) 3_566 .
O7W Zn6 O5W 91.34(19) 3_566 .
O7W Zn6 O5W 88.66(19) . .
O6W Zn6 O5W 92.4(2) . 3_566
O6W Zn6 O5W 87.6(2) 3_566 3_566
O7W Zn6 O5W 88.66(19) 3_566 3_566
O7W Zn6 O5W 91.34(19) . 3_566
O5W Zn6 O5W 180.0 . 3_566
C1S O1S H1SA 109.5 . .
O2S C1S O1S 121.7(10) . .
O2S C1S C2S 124.3(12) . .
O1S C1S C2S 114.0(11) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WA 0.8490 .
O1W H1WB 0.8481 .
Zn1 O1 1.921(3) .
Zn1 O2 1.928(3) 4_566
Zn1 O14 1.933(3) 2_445
Zn1 O10 1.951(3) .
Zn2 O7 1.928(4) .
Zn2 O4 1.932(4) .
Zn2 O6 1.941(4) 4_566
Zn2 O17 1.971(4) 2_545
Zn3 O15 1.916(3) 4_575
Zn3 O13 1.934(3) .
Zn3 O12 1.967(3) .
Zn3 O3 1.979(3) 3_465
Zn4 O5 1.912(4) 3_565
Zn4 O18 1.941(4) 4_575
Zn4 O16 1.944(3) .
Zn4 O8 1.947(4) .
P1 O2 1.520(3) .
P1 O1 1.529(3) .
P1 O3 1.540(3) .
P1 C1B 1.786(5) .
P2 O5 1.522(4) .
P2 O4 1.529(4) .
P2 O6 1.539(4) .
P2 C5B 1.802(6) .
P3 O7 1.488(4) .
P3 O8 1.537(4) .
P3 O9 1.572(5) .
P3 C6A 1.800(7) .
P4 O12 1.515(3) .
P4 O10 1.515(3) .
P4 O11 1.558(4) .
P4 C10A 1.781(5) .
P5 O15 1.520(3) .
P5 O13 1.535(3) .
P5 O14 1.538(3) .
P5 C11 1.795(5) .
P6 O18 1.509(4) .
P6 O16 1.533(4) .
P6 O17 1.552(4) .
P6 C15 1.800(5) .
O2 Zn1 1.928(3) 4_565
O3 Zn3 1.979(3) 3_465
O5 Zn4 1.912(4) 3_565
O6 Zn2 1.941(4) 4_565
O9 H9 0.8501 .
O11 H11 0.8400 .
O14 Zn1 1.933(3) 2_455
O15 Zn3 1.916(3) 4_576
O17 Zn2 1.970(4) 2
O18 Zn4 1.941(4) 4_576
C1B C2B 1.524(7) .
C1B H1C 0.9900 .
C1B H1D 0.9900 .
C2B C3B 1.546(14) .
C2B H2D 0.9900 .
C2B H2C 0.9900 .
C3B C4B 1.534(16) .
C3B H3C 0.9900 .
C3B H3D 0.9900 .
C3A C4A 1.528(8) .
C3A H3A 0.9900 .
C3A H3B 0.9900 .
C4B C5B 1.531(15) .
C4B H4C 0.9900 .
C4B H4D 0.9900 .
C4A H4A 0.9900 .
C4A H4B 0.9900 .
C5B H5C 0.9900 .
C5B H5D 0.9900 .
C6A C7A 1.556(11) .
C6A H6A 0.9900 .
C6A H6B 0.9900 .
C7A C8A 1.545(11) .
C7A H7A 0.9900 .
C7A H7B 0.9900 .
C8A C9A 1.515(11) .
C8A H8A 0.9900 .
C8A H8B 0.9900 .
C9A C10A 1.557(9) .
C9A H9A 0.9900 .
C9A H9B 0.9900 .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C7B C8B 1.525(12) .
C7B H7C 0.9900 .
C7B H7D 0.9900 .
C8B C9B 1.524(13) .
C8B H8C 0.9900 .
C8B H8D 0.9900 .
C9B H9C 0.9900 .
C9B H9D 0.9900 .
C11 C12 1.541(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.514(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.517(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.534(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
Zn5 O4W 2.018(3) .
Zn5 O4W 2.018(3) 3_466
Zn5 O2W 2.107(3) 3_466
Zn5 O2W 2.107(3) .
Zn5 O3W 2.116(4) 3_466
Zn5 O3W 2.116(4) .
O2W H2WA 0.8481 .
O2W H2WB 0.8489 .
O3W H3WA 0.8479 .
O3W H3WB 0.8474 .
O4W H4WB 0.8477 .
O4W H4WA 0.8488 .
Zn6 O6W 2.028(4) .
Zn6 O6W 2.028(4) 3_566
Zn6 O7W 2.129(4) 3_566
Zn6 O7W 2.129(4) .
Zn6 O5W 2.146(5) .
Zn6 O5W 2.146(5) 3_566
O1S C1S 1.300(12) .
O1S H1SA 0.8400 .
O2S C1S 1.213(13) .
C1S C2S 1.466(14) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2W 0.85 2.07 2.904(6) 166.7 3_466
O1W H1WB O1 0.85 2.15 2.973(6) 164.7 4_566
O9 H9 O5W 0.85 2.59 3.303(7) 141.8 1_554
O11 H11 O3 0.84 1.86 2.699(5) 175.0 .
O2W H2WA O14 0.85 1.87 2.690(4) 161.6 2_445
O2W H2WB O12 0.85 1.91 2.739(5) 164.5 .
O3W H3WA O10 0.85 1.93 2.778(5) 174.1 3_466
O3W H3WB O1W 0.85 2.61 3.018(6) 110.8 3_466
O3W H3WB O2S 0.85 2.03 2.848(10) 161.0 3_466
O4W H4WB O13 0.85 2.07 2.752(5) 136.7 .
O4W H4WA O2 0.85 2.09 2.723(5) 130.5 2_455
O4W H4WA O3W 0.85 2.57 2.989(5) 111.8 .
O1S H1SA O1W 0.84 1.79 2.634(8) 176.5 .
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_4
O2 P1 O1 Zn1 -136.9(2) .
O3 P1 O1 Zn1 -14.5(3) .
C1B P1 O1 Zn1 105.2(3) .
O1 P1 O2 Zn1 172.1(3) 4_565
O3 P1 O2 Zn1 50.1(3) 4_565
C1B P1 O2 Zn1 -70.5(3) 4_565
O2 P1 O3 Zn3 38.4(3) 3_465
O1 P1 O3 Zn3 -81.9(3) 3_465
C1B P1 O3 Zn3 159.0(3) 3_465
O5 P2 O4 Zn2 35.9(3) .
O6 P2 O4 Zn2 158.7(2) .
C5B P2 O4 Zn2 -81.2(3) .
O4 P2 O5 Zn4 44.7(5) 3_565
O6 P2 O5 Zn4 -77.3(5) 3_565
C5B P2 O5 Zn4 166.7(4) 3_565
O5 P2 O6 Zn2 -23.5(3) 4_565
O4 P2 O6 Zn2 -147.5(2) 4_565
C5B P2 O6 Zn2 89.8(3) 4_565
O8 P3 O7 Zn2 -9.0(11) .
O9 P3 O7 Zn2 114.8(10) .
C6A P3 O7 Zn2 -128.9(10) .
O7 P3 O8 Zn4 -179.1(4) .
O9 P3 O8 Zn4 58.4(5) .
C6A P3 O8 Zn4 -58.4(5) .
O12 P4 O10 Zn1 74.5(4) .
O11 P4 O10 Zn1 -50.2(4) .
C10A P4 O10 Zn1 -164.9(3) .
O10 P4 O12 Zn3 146.6(2) .
O11 P4 O12 Zn3 -89.3(3) .
C10A P4 O12 Zn3 26.0(3) .
O15 P5 O13 Zn3 172.0(3) .
O14 P5 O13 Zn3 48.7(3) .
C11 P5 O13 Zn3 -68.1(3) .
O15 P5 O14 Zn1 -82.7(3) 2_455
O13 P5 O14 Zn1 39.6(3) 2_455
C11 P5 O14 Zn1 158.7(3) 2_455
O13 P5 O15 Zn3 -116.4(3) 4_576
O14 P5 O15 Zn3 6.9(3) 4_576
C11 P5 O15 Zn3 123.4(3) 4_576
O18 P6 O16 Zn4 -164.6(2) .
O17 P6 O16 Zn4 -39.8(3) .
C15 P6 O16 Zn4 76.6(3) .
O18 P6 O17 Zn2 70.1(3) 2
O16 P6 O17 Zn2 -53.7(3) 2
C15 P6 O17 Zn2 -171.3(3) 2
O16 P6 O18 Zn4 122.8(3) 4_576
O17 P6 O18 Zn4 -2.0(4) 4_576
C15 P6 O18 Zn4 -118.8(3) 4_576
O2 P1 C1B C2B -61.8(5) .
O1 P1 C1B C2B 55.5(5) .
O3 P1 C1B C2B 176.1(4) .
P1 C1B C2B C3B 148.9(12) .
C1B C2B C3B C4B 69(3) .
C2B C3B C4B C5B -179(3) .
C3B C4B C5B P2 -83(4) .
O5 P2 C5B C4B -140.7(14) .
O4 P2 C5B C4B -18.7(14) .
O6 P2 C5B C4B 101.8(14) .
O7 P3 C6A C7A 79.4(8) .
O8 P3 C6A C7A -42.6(8) .
O9 P3 C6A C7A -162.5(7) .
P3 C6A C7A C8A 163.7(8) .
C6A C7A C8A C9A 62.8(14) .
C7A C8A C9A C10A 178.2(9) .
C8A C9A C10A P4 -167.7(7) .
O12 P4 C10A C9A -176.8(6) .
O10 P4 C10A C9A 60.6(6) .
O11 P4 C10A C9A -57.4(6) .
O15 P5 C11 C12 50.5(4) .
O13 P5 C11 C12 -69.5(4) .
O14 P5 C11 C12 170.4(4) .
P5 C11 C12 C13 178.8(4) .
C11 C12 C13 C14 173.7(5) .
C12 C13 C14 C15 -176.1(5) .
C13 C14 C15 P6 174.2(4) .
O18 P6 C15 C14 -44.8(5) .
O16 P6 C15 C14 74.8(4) .
O17 P6 C15 C14 -165.2(4) .
