#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202590.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_7202590
loop_
_publ_author_name
'Jonna Jokiniemi'
'Eija Vuokila-Laine'
'Sirpa Peräniemi'
'Jouko J. Vepsäläinen'
'Markku Ahlgrén'
_publ_section_title
;
 Structural study of metal complexes of bisphosphonate amide ester:
 copper, magnesium, zinc and cadmium complexes of
 (dichloromethylene)bisphosphonic acid P-piperidinium-P?-methyl ester
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              158
_journal_paper_doi               10.1039/b616077h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C28 H60 Cl8 N4 Na2 O24 P8 Zn3, 2(H2 O)'
_chemical_formula_sum            'C28 H64 Cl8 N4 Na2 O26 P8 Zn3'
_chemical_formula_weight         1646.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.624(1)
_cell_angle_beta                 105.179(1)
_cell_angle_gamma                105.465(1)
_cell_formula_units_Z            1
_cell_length_a                   9.8138(1)
_cell_length_b                   11.2658(1)
_cell_length_c                   15.1752(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.74
_cell_volume                     1501.22(3)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL v.5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26594
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker AXS, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                5698
_reflns_number_total             6808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616077h.txt
_cod_data_source_block           Structure(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.0000 0.01399(9) Uani 1 2 d S . .
Zn2 Zn 0.19075(3) 0.19530(2) 0.108844(17) 0.01305(7) Uani 1 1 d . . .
Na1 Na 0.32561(10) 0.02449(9) -0.01820(6) 0.02077(19) Uani 1 1 d . . .
Cl1 Cl 0.70015(6) 0.58009(5) 0.28334(4) 0.02182(12) Uani 1 1 d . . .
Cl2 Cl 0.49518(6) 0.38363(5) 0.33099(4) 0.02241(13) Uani 1 1 d . . .
Cl3 Cl 0.26800(6) 0.02160(5) 0.28570(4) 0.02104(12) Uani 1 1 d . . .
Cl4 Cl -0.00441(7) -0.18405(5) 0.25619(4) 0.02408(13) Uani 1 1 d . . .
P1 P 0.54657(6) 0.32248(5) 0.14727(4) 0.01392(12) Uani 1 1 d . . .
P2 P 0.37272(6) 0.50353(5) 0.18054(4) 0.01386(12) Uani 1 1 d . . .
P3 P 0.07100(6) -0.11545(5) 0.09015(4) 0.01386(12) Uani 1 1 d . . .
P4 P -0.02168(6) 0.06716(5) 0.22253(4) 0.01567(12) Uani 1 1 d . . .
O1 O 0.3021(2) 0.34899(18) -0.07548(13) 0.0359(5) Uani 1 1 d . . .
H1A H 0.2534 0.3193 -0.0411 0.054 Uiso 1 1 d R . .
H1B H 0.2395 0.3622 -0.1199 0.054 Uiso 1 1 d R . .
O2 O 0.55882(18) 0.12301(16) -0.03740(12) 0.0253(4) Uani 1 1 d . . .
H2A H 0.6023 0.1984 -0.0002 0.038 Uiso 1 1 d R . .
H2B H 0.5503 0.1195 -0.0951 0.038 Uiso 1 1 d R . .
O3 O 0.4328(2) -0.01442(17) -0.22364(14) 0.0355(4) Uani 1 1 d . . .
H3A H 0.3459 -0.0187 -0.2215 0.053 Uiso 1 1 d R . .
H3B H 0.4393 -0.0871 -0.2198 0.053 Uiso 1 1 d R . .
O11 O 0.58263(17) 0.37750(14) 0.07082(11) 0.0188(3) Uani 1 1 d . . .
O12 O 0.40684(16) 0.20927(14) 0.12013(11) 0.0189(3) Uani 1 1 d . . .
O13 O 0.68017(17) 0.28213(15) 0.20108(12) 0.0215(3) Uani 1 1 d . . .
O21 O 0.42094(17) 0.56079(14) 0.10754(11) 0.0185(3) Uani 1 1 d . . .
O22 O 0.23650(17) 0.38678(14) 0.14884(11) 0.0199(3) Uani 1 1 d . . .
O31 O 0.15798(16) -0.00410(13) 0.06514(11) 0.0158(3) Uani 1 1 d . . .
O32 O -0.09001(16) -0.18354(13) 0.02907(11) 0.0162(3) Uani 1 1 d . . .
O33 O 0.15949(17) -0.21300(14) 0.09579(12) 0.0211(3) Uani 1 1 d . . .
O41 O 0.06164(18) 0.17018(15) 0.18702(12) 0.0209(3) Uani 1 1 d . . .
O42 O -0.18365(17) -0.00261(16) 0.17024(11) 0.0237(4) Uani 1 1 d . . .
N2 N 0.3603(2) 0.61353(17) 0.26125(13) 0.0176(4) Uani 1 1 d . . .
N4 N 0.0047(2) 0.12821(18) 0.33479(13) 0.0189(4) Uani 1 1 d . . .
C1 C 0.5287(2) 0.4476(2) 0.23596(15) 0.0158(4) Uani 1 1 d . . .
C2 C 0.0758(2) -0.0539(2) 0.21267(15) 0.0151(4) Uani 1 1 d . . .
C13 C 0.8321(3) 0.3410(3) 0.2017(2) 0.0391(7) Uani 1 1 d . . .
H13A H 0.8349 0.4106 0.1711 0.059 Uiso 1 1 calc R . .
H13B H 0.8634 0.2766 0.1670 0.059 Uiso 1 1 calc R . .
H13C H 0.9002 0.3754 0.2673 0.059 Uiso 1 1 calc R . .
C21 C 0.2640(3) 0.5853(2) 0.31969(18) 0.0252(5) Uani 1 1 d . . .
H21A H 0.2222 0.4914 0.3082 0.030 Uiso 1 1 calc R . .
H21B H 0.1796 0.6179 0.3011 0.030 Uiso 1 1 calc R . .
C22 C 0.3518(3) 0.6468(3) 0.42477(19) 0.0339(6) Uani 1 1 d . . .
H22A H 0.4284 0.6066 0.4452 0.041 Uiso 1 1 calc R . .
H22B H 0.2831 0.6321 0.4622 0.041 Uiso 1 1 calc R . .
C23 C 0.4280(3) 0.7908(3) 0.44393(19) 0.0373(7) Uani 1 1 d . . .
H23A H 0.3510 0.8327 0.4306 0.045 Uiso 1 1 calc R . .
H23B H 0.4903 0.8278 0.5116 0.045 Uiso 1 1 calc R . .
C24 C 0.5261(3) 0.8165(2) 0.38161(19) 0.0320(6) Uani 1 1 d . . .
H24A H 0.5676 0.9099 0.3909 0.038 Uiso 1 1 calc R . .
H24B H 0.6108 0.7843 0.4008 0.038 Uiso 1 1 calc R . .
C25 C 0.4367(3) 0.7513(2) 0.27787(17) 0.0223(5) Uani 1 1 d . . .
H25A H 0.3612 0.7925 0.2565 0.027 Uiso 1 1 calc R . .
H25B H 0.5045 0.7628 0.2397 0.027 Uiso 1 1 calc R . .
C33 C 0.0898(3) -0.3502(2) 0.0610(2) 0.0297(6) Uani 1 1 d . . .
H33A H 0.0533 -0.3832 0.1089 0.045 Uiso 1 1 calc R . .
H33B H 0.1631 -0.3891 0.0479 0.045 Uiso 1 1 calc R . .
H33C H 0.0055 -0.3715 0.0025 0.045 Uiso 1 1 calc R . .
C41 C -0.0828(3) 0.0596(2) 0.38632(17) 0.0284(6) Uani 1 1 d . . .
H41A H -0.0213 0.0204 0.4265 0.034 Uiso 1 1 calc R . .
H41B H -0.1721 -0.0099 0.3403 0.034 Uiso 1 1 calc R . .
C42 C -0.1313(3) 0.1504(3) 0.4477(2) 0.0430(8) Uani 1 1 d . . .
H42A H -0.1845 0.1042 0.4849 0.052 Uiso 1 1 calc R . .
H42B H -0.2014 0.1825 0.4068 0.052 Uiso 1 1 calc R . .
C43 C 0.0036(3) 0.2633(3) 0.5152(2) 0.0371(7) Uani 1 1 d . . .
H43A H 0.0678 0.2324 0.5611 0.045 Uiso 1 1 calc R . .
H43B H -0.0311 0.3248 0.5514 0.045 Uiso 1 1 calc R . .
C44 C 0.0943(3) 0.3305(2) 0.45993(18) 0.0296(6) Uani 1 1 d . . .
H44A H 0.0341 0.3706 0.4198 0.036 Uiso 1 1 calc R . .
H44B H 0.1855 0.3990 0.5049 0.036 Uiso 1 1 calc R . .
C45 C 0.1381(3) 0.2357(2) 0.39790(17) 0.0249(5) Uani 1 1 d . . .
H45A H 0.1907 0.2793 0.3593 0.030 Uiso 1 1 calc R . .
H45B H 0.2074 0.2027 0.4385 0.030 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O21 Zn1 O21 179.999(2) . 2_665 ?
O21 Zn1 O1 93.62(7) . . ?
O21 Zn1 O1 86.38(7) 2_665 . ?
O21 Zn1 O1 86.38(7) . 2_665 ?
O21 Zn1 O1 93.62(7) 2_665 2_665 ?
O1 Zn1 O1 179.999(2) . 2_665 ?
O21 Zn1 O11 91.36(6) . . ?
O21 Zn1 O11 88.64(6) 2_665 . ?
O1 Zn1 O11 89.60(7) . . ?
O1 Zn1 O11 90.40(7) 2_665 . ?
O21 Zn1 O11 88.65(6) . 2_665 ?
O21 Zn1 O11 91.35(6) 2_665 2_665 ?
O1 Zn1 O11 90.40(7) . 2_665 ?
O1 Zn1 O11 89.60(7) 2_665 2_665 ?
O11 Zn1 O11 180.0 . 2_665 ?
O41 Zn2 O22 91.09(6) . . ?
O41 Zn2 O32 116.68(6) . 2 ?
O22 Zn2 O32 92.31(6) . 2 ?
O41 Zn2 O12 137.53(7) . . ?
O22 Zn2 O12 93.97(6) . . ?
O32 Zn2 O12 105.21(6) 2 . ?
O41 Zn2 O31 92.62(6) . . ?
O22 Zn2 O31 175.81(6) . . ?
O32 Zn2 O31 87.76(6) 2 . ?
O12 Zn2 O31 81.98(6) . . ?
O41 Zn2 Na1 137.98(5) . . ?
O22 Zn2 Na1 130.60(5) . . ?
O32 Zn2 Na1 72.68(5) 2 . ?
O12 Zn2 Na1 49.10(5) . . ?
O31 Zn2 Na1 45.54(4) . . ?
O42 Na1 O31 105.15(6) 2 . ?
O42 Na1 O2 95.17(7) 2 . ?
O31 Na1 O2 154.23(7) . . ?
O42 Na1 O2 127.27(7) 2 2_655 ?
O31 Na1 O2 94.84(6) . 2_655 ?
O2 Na1 O2 84.96(6) . 2_655 ?
O42 Na1 O12 127.45(7) 2 . ?
O31 Na1 O12 70.08(5) . . ?
O2 Na1 O12 85.06(6) . . ?
O2 Na1 O12 105.16(6) 2_655 . ?
O42 Na1 Zn2 102.77(5) 2 . ?
O31 Na1 Zn2 41.05(4) . . ?
O2 Na1 Zn2 119.38(5) . . ?
O2 Na1 Zn2 122.88(5) 2_655 . ?
O12 Na1 Zn2 39.06(4) . . ?
O42 Na1 P4 19.11(4) 2 2 ?
O31 Na1 P4 87.72(5) . 2 ?
O2 Na1 P4 114.03(5) . 2 ?
O2 Na1 P4 122.86(5) 2_655 2 ?
O12 Na1 P4 128.68(5) . 2 ?
Zn2 Na1 P4 94.89(2) . 2 ?
O42 Na1 Na1 118.25(6) 2 2_655 ?
O31 Na1 Na1 131.68(6) . 2_655 ?
O2 Na1 Na1 42.74(4) . 2_655 ?
O2 Na1 Na1 42.22(4) 2_655 2_655 ?
O12 Na1 Na1 96.90(5) . 2_655 ?
Zn2 Na1 Na1 134.50(4) . 2_655 ?
P4 Na1 Na1 130.12(4) 2 2_655 ?
O11 P1 O12 118.15(9) . . ?
O11 P1 O13 110.09(9) . . ?
O12 P1 O13 106.77(9) . . ?
O11 P1 C1 108.82(9) . . ?
O12 P1 C1 106.14(9) . . ?
O13 P1 C1 106.20(10) . . ?
O22 P2 O21 119.14(9) . . ?
O22 P2 N2 110.11(9) . . ?
O21 P2 N2 109.91(9) . . ?
O22 P2 C1 103.97(9) . . ?
O21 P2 C1 104.22(9) . . ?
N2 P2 C1 108.77(10) . . ?
O31 P3 O32 117.76(9) . . ?
O31 P3 O33 108.40(9) . . ?
O32 P3 O33 110.34(8) . . ?
O31 P3 C2 106.09(9) . . ?
O32 P3 C2 108.16(9) . . ?
O33 P3 C2 105.32(9) . . ?
O42 P4 O41 118.95(10) . . ?
O42 P4 N4 110.33(9) . . ?
O41 P4 N4 108.03(9) . . ?
O42 P4 C2 106.54(10) . . ?
O41 P4 C2 103.48(9) . . ?
N4 P4 C2 108.98(10) . . ?
O41 P4 Na1 90.16(7) . 2 ?
N4 P4 Na1 133.44(7) . 2 ?
C2 P4 Na1 107.60(7) . 2 ?
Zn1 O1 H1A 114.2 . . ?
Zn1 O1 H1B 117.0 . . ?
H1A O1 H1B 106.0 . . ?
Na1 O2 Na1 95.04(6) . 2_655 ?
Na1 O2 H2A 111.2 . . ?
Na1 O2 H2A 111.2 2_655 . ?
Na1 O2 H2B 112.2 . . ?
Na1 O2 H2B 112.3 2_655 . ?
H2A O2 H2B 113.5 . . ?
H3A O3 H3B 104.5 . . ?
P1 O11 Zn1 131.97(9) . . ?
P1 O12 Zn2 132.15(9) . . ?
P1 O12 Na1 124.60(9) . . ?
Zn2 O12 Na1 91.84(6) . . ?
C13 O13 P1 121.14(16) . . ?
P2 O21 Zn1 134.48(9) . . ?
P2 O22 Zn2 136.56(10) . . ?
P3 O31 Zn2 131.62(9) . . ?
P3 O31 Na1 134.65(9) . . ?
Zn2 O31 Na1 93.41(6) . . ?
P3 O32 Zn2 128.93(9) . 2 ?
C33 O33 P3 124.01(15) . . ?
P4 O41 Zn2 140.47(10) . . ?
P4 O42 Na1 130.65(10) . 2 ?
C21 N2 C25 113.79(18) . . ?
C21 N2 P2 123.14(15) . . ?
C25 N2 P2 122.95(15) . . ?
C41 N4 C45 113.23(18) . . ?
C41 N4 P4 121.57(15) . . ?
C45 N4 P4 123.43(15) . . ?
Cl1 C1 Cl2 108.39(11) . . ?
Cl1 C1 P1 109.45(11) . . ?
Cl2 C1 P1 108.74(11) . . ?
Cl1 C1 P2 109.32(11) . . ?
Cl2 C1 P2 110.57(11) . . ?
P1 C1 P2 110.32(11) . . ?
Cl3 C2 Cl4 107.86(11) . . ?
Cl3 C2 P3 107.88(11) . . ?
Cl4 C2 P3 110.01(11) . . ?
Cl3 C2 P4 108.19(11) . . ?
Cl4 C2 P4 110.32(11) . . ?
P3 C2 P4 112.43(11) . . ?
O13 C13 H13A 109.5 . . ?
O13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O13 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C21 C22 111.0(2) . . ?
N2 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.9(2) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 110.5(2) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 110.8(2) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N2 C25 C24 111.9(2) . . ?
N2 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
N2 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O33 C33 H33A 109.5 . . ?
O33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O33 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C41 C42 110.4(2) . . ?
N4 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N4 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 110.8(2) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 110.5(2) . . ?
C42 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 110.5(2) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
N4 C45 C44 110.56(19) . . ?
N4 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
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 O21 2.0660(15) . ?
Zn1 O21 2.0661(15) 2_665 ?
Zn1 O1 2.0815(17) . ?
Zn1 O1 2.0815(17) 2_665 ?
Zn1 O11 2.0987(15) . ?
Zn1 O11 2.0987(15) 2_665 ?
Zn2 O41 1.9526(15) . ?
Zn2 O22 2.0202(15) . ?
Zn2 O32 2.0296(15) 2 ?
Zn2 O12 2.0429(15) . ?
Zn2 O31 2.1315(14) . ?
Zn2 Na1 3.2400(9) . ?
Na1 O42 2.2910(18) 2 ?
Na1 O31 2.3166(17) . ?
Na1 O2 2.3809(18) . ?
Na1 O2 2.4044(19) 2_655 ?
Na1 O12 2.4501(18) . ?
Na1 P4 3.4512(10) 2 ?
Na1 Na1 3.5293(17) 2_655 ?
Cl1 C1 1.791(2) . ?
Cl2 C1 1.792(2) . ?
Cl3 C2 1.792(2) . ?
Cl4 C2 1.794(2) . ?
P1 O11 1.4895(15) . ?
P1 O12 1.5015(15) . ?
P1 O13 1.5768(16) . ?
P1 C1 1.840(2) . ?
P2 O22 1.4969(15) . ?
P2 O21 1.4975(15) . ?
P2 N2 1.6275(19) . ?
P2 C1 1.867(2) . ?
P3 O31 1.4901(14) . ?
P3 O32 1.5063(15) . ?
P3 O33 1.5729(16) . ?
P3 C2 1.844(2) . ?
P4 O42 1.4891(16) . ?
P4 O41 1.5037(15) . ?
P4 N4 1.6383(19) . ?
P4 C2 1.869(2) . ?
P4 Na1 3.4512(10) 2 ?
O1 H1A 0.8499 . ?
O1 H1B 0.8500 . ?
O2 Na1 2.4044(19) 2_655 ?
O2 H2A 0.8522 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8500 . ?
O13 C13 1.459(3) . ?
O32 Zn2 2.0296(15) 2 ?
O33 C33 1.443(3) . ?
O42 Na1 2.2911(18) 2 ?
N2 C21 1.471(3) . ?
N2 C25 1.474(3) . ?
N4 C41 1.472(3) . ?
N4 C45 1.472(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.523(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C42 1.510(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.527(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.528(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.516(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
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
O1 H1A O32 0.85 1.97 2.736(2) 148.9 2
O1 H1B Cl4 0.85 2.67 3.2464(18) 126.3 2
O2 H2A O11 0.85 2.19 2.946(2) 148.2 .
O2 H2B O3 0.85 2.05 2.729(3) 135.9 .
O3 H3A O42 0.85 2.00 2.811(2) 160.3 2
O3 H3B O13 0.85 2.30 3.040(2) 144.9 2_655
