#------------------------------------------------------------------------------
#$Date: 2019-06-26 03:03:31 +0300 (Wed, 26 Jun 2019) $
#$Revision: 216537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123723.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_7123723
loop_
_publ_author_name
'Inukai, Munehiro'
'Nishiyama, Yusuke'
'Honjo, Kayako'
'Das, Chinmoy'
'Kitagawa, Susumu'
'Horike, Satoshi'
_publ_section_title
;
 Glass-phase coordination polymer displaying proton conductivity and
 guest-accessible porosity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02744K
_journal_year                    2019
_chemical_formula_moiety
'H4 O12 P3 Zn2, 2(C7 H6 Cl N2), H2 O4 P, C H4 O'
_chemical_formula_sum            'C15 H22 Cl2 N4 O17 P4 Zn2'
_chemical_formula_weight         855.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5585)
;
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                97.386(10)
_cell_angle_beta                 91.735(8)
_cell_angle_gamma                96.000(12)
_cell_formula_units_Z            2
_cell_length_a                   5.159(3)
_cell_length_b                   15.964(8)
_cell_length_c                   18.237(10)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.2003
_cell_volume                     1479.9(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      223.25
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1465
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9800
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0865
_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)+(0.0536P)²+14.3541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2957
_reflns_number_total             5078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02744k2.cif
_cod_data_source_block           znpclbim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1479.8(13)
_cod_database_code               7123723
_shelx_shelxl_version_number     2018/3
_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_max   0.679
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H11-O1S
 1 with sigma of 0.1
3. Rigid body (RIGU) restrains
 C4, N1, C1, C2, N2, C3, C7, C6, C5, Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8, N3, C9, N4, C10, C14, C11, C13, C12, Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3A), N4(H4), C1(H1A), C3(H3), C5(H5A), C6(H6A), C8(H8),
 C10(H10), C11(H11A), C13(H13)
4.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
4.c Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6), O11(H11), O12(H12), O14(H14), O15(H15), O1S(H1S)
;
_smtbx_masks_void_probe_radius   0.9
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.3012(2) 0.49613(8) 0.08982(7) 0.0203(3) Uani 1 1 d . . . .
Zn2 Zn -0.2946(2) 0.52112(9) 0.41452(7) 0.0247(4) Uani 1 1 d . . . .
N1 N -0.605(2) 0.6889(7) 0.1840(5) 0.039(2) Uani 1 1 d . U . .
H1 H -0.658829 0.654020 0.214650 0.046 Uiso 1 1 calc R . . .
N2 N -0.581(2) 0.7502(6) 0.0865(6) 0.035(2) Uani 1 1 d . U . .
H2 H -0.615185 0.762657 0.042431 0.042 Uiso 1 1 calc R . . .
N3 N -0.4773(19) 0.3240(7) 0.2601(5) 0.033(2) Uani 1 1 d . U . .
H3A H -0.404387 0.372550 0.282346 0.040 Uiso 1 1 calc R . . .
N4 N -0.565(2) 0.2157(7) 0.1773(6) 0.038(2) Uani 1 1 d . U . .
H4 H -0.559820 0.181550 0.136335 0.046 Uiso 1 1 calc R . . .
C1 C -0.716(3) 0.6924(8) 0.1184(6) 0.035(3) Uani 1 1 d . U . .
H1A H -0.868035 0.658722 0.098049 0.042 Uiso 1 1 calc R . . .
C2 C -0.388(2) 0.7500(8) 0.1967(6) 0.032(2) Uani 1 1 d . U . .
C3 C -0.209(3) 0.7715(9) 0.2573(7) 0.048(3) Uani 1 1 d . U . .
H3 H -0.216213 0.744934 0.300348 0.058 Uiso 1 1 calc R . . .
C4 C -0.020(3) 0.8361(9) 0.2464(7) 0.042(3) Uani 1 1 d . U . .
C5 C -0.006(3) 0.8773(9) 0.1835(8) 0.050(3) Uani 1 1 d . U . .
H5A H 0.128523 0.921152 0.180620 0.060 Uiso 1 1 calc R . . .
C6 C -0.183(3) 0.8545(8) 0.1270(8) 0.041(3) Uani 1 1 d . U . .
H6A H -0.177094 0.882161 0.084520 0.049 Uiso 1 1 calc R . . .
C7 C -0.373(2) 0.7888(8) 0.1339(6) 0.030(2) Uani 1 1 d . U . .
C8 C -0.410(2) 0.2862(8) 0.1959(7) 0.033(2) Uani 1 1 d . U . .
H8 H -0.273137 0.306680 0.167872 0.040 Uiso 1 1 calc R . . .
C9 C -0.683(2) 0.2742(8) 0.2870(7) 0.035(2) Uani 1 1 d . U . .
C10 C -0.825(3) 0.2847(9) 0.3498(7) 0.041(3) Uani 1 1 d . U . .
H10 H -0.787935 0.332279 0.386014 0.049 Uiso 1 1 calc R . . .
C11 C -1.022(3) 0.2220(9) 0.3566(8) 0.044(3) Uani 1 1 d . U . .
H11A H -1.125600 0.227243 0.398214 0.053 Uiso 1 1 calc R . . .
C12 C -1.073(3) 0.1515(9) 0.3040(7) 0.038(3) Uani 1 1 d . U . .
C13 C -0.938(3) 0.1410(8) 0.2402(7) 0.037(3) Uani 1 1 d . U . .
H13 H -0.978438 0.093992 0.203587 0.045 Uiso 1 1 calc R . . .
C14 C -0.741(2) 0.2035(8) 0.2335(7) 0.031(2) Uani 1 1 d . U . .
P1 P -0.0419(6) 0.5169(2) 0.25299(15) 0.0221(7) Uani 1 1 d . . . .
P2 P -0.8263(5) 0.39304(19) 0.04138(16) 0.0199(7) Uani 1 1 d . . . .
P3 P -0.2512(6) 0.3837(2) 0.52125(15) 0.0226(7) Uani 1 1 d . . . .
P4 P -0.1960(6) 0.1014(2) 0.03669(17) 0.0260(7) Uani 1 1 d . . . .
O1 O -0.1104(14) 0.4046(5) 0.0502(4) 0.0259(18) Uani 1 1 d . . . .
O2 O -0.6547(14) 0.4470(5) 0.1040(4) 0.0219(17) Uani 1 1 d . . . .
O3 O -0.1650(15) 0.5486(5) 0.1880(4) 0.0254(19) Uani 1 1 d . . . .
O4 O -0.2728(14) 0.5893(5) 0.0332(4) 0.0242(18) Uani 1 1 d . . . .
O5 O 0.0998(16) 0.4371(5) 0.2271(4) 0.030(2) Uani 1 1 d . . . .
H5 H 0.179446 0.444627 0.189249 0.044 Uiso 1 1 calc GR . . .
O6 O 0.1692(14) 0.5899(5) 0.2884(4) 0.0291(19) Uani 1 1 d . . . .
H6 H 0.101926 0.635082 0.296080 0.044 Uiso 1 1 calc GR . . .
O7 O -0.2276(14) 0.4887(5) 0.3098(4) 0.0265(19) Uani 1 1 d . . . .
O8 O -0.3577(14) 0.4125(5) 0.4512(4) 0.0260(18) Uani 1 1 d . . . .
O9 O -0.0429(14) 0.6039(5) 0.4689(4) 0.032(2) Uani 1 1 d . . . .
O10 O -0.6189(14) 0.5739(5) 0.4106(4) 0.0259(19) Uani 1 1 d . . . .
O11 O -0.3196(16) 0.2848(5) 0.5153(5) 0.036(2) Uani 1 1 d . . . .
H11 H -0.467410 0.273947 0.530772 0.054 Uiso 1 1 calc DGR . . .
O12 O -0.7992(14) 0.2979(5) 0.0473(5) 0.0265(19) Uani 1 1 d . . . .
H12 H -0.651727 0.293406 0.064895 0.040 Uiso 1 1 calc GR . . .
O13 O -0.2413(15) 0.1926(5) 0.0435(4) 0.030(2) Uani 1 1 d . . . .
O14 O 0.0989(14) 0.0984(5) 0.0578(5) 0.029(2) Uani 1 1 d . . . .
H14 H 0.134109 0.048499 0.050428 0.044 Uiso 1 1 calc GR . . .
O15 O -0.3539(16) 0.0577(5) 0.0968(4) 0.032(2) Uani 1 1 d . . . .
H15 H -0.271823 0.020323 0.110999 0.048 Uiso 1 1 calc GR . . .
O16 O -0.2648(14) 0.0505(5) -0.0385(4) 0.0259(18) Uani 1 1 d . . . .
Cl1 Cl 0.2169(9) 0.8690(4) 0.3169(3) 0.0857(16) Uani 1 1 d . U A 1
Cl2 Cl -1.3213(8) 0.0733(3) 0.3194(2) 0.0656(12) Uani 1 1 d . U . .
O1S O -0.7836(18) 0.2217(6) 0.5477(6) 0.052(3) Uani 1 1 d D . . .
H1S H -0.912593 0.246417 0.539010 0.078 Uiso 1 1 calc GR . . .
C1S C -0.836(3) 0.1334(10) 0.5199(10) 0.075(6) Uani 1 1 d . . . .
H1SA H -0.837535 0.126272 0.466220 0.113 Uiso 1 1 calc GR . . .
H1SB H -1.005234 0.111592 0.535697 0.113 Uiso 1 1 calc GR . . .
H1SC H -0.702361 0.102546 0.538782 0.113 Uiso 1 1 calc GR . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O2 107.2(3) . .
O1 Zn1 O3 112.3(3) . .
O2 Zn1 O3 105.4(3) . .
O4 Zn1 O1 113.0(3) . .
O4 Zn1 O2 115.7(3) . .
O4 Zn1 O3 103.0(3) . .
O8 Zn2 O7 103.0(3) . .
O8 Zn2 O10 110.0(3) . .
O9 Zn2 O7 116.1(3) . .
O9 Zn2 O8 117.1(3) . .
O9 Zn2 O10 106.4(3) . .
O10 Zn2 O7 103.4(3) . .
C1 N1 H1 125.2 . .
C1 N1 C2 109.6(10) . .
C2 N1 H1 125.2 . .
C1 N2 H2 125.2 . .
C1 N2 C7 109.5(10) . .
C7 N2 H2 125.2 . .
C8 N3 H3A 125.1 . .
C8 N3 C9 109.8(11) . .
C9 N3 H3A 125.1 . .
C8 N4 H4 125.0 . .
C8 N4 C14 110.0(11) . .
C14 N4 H4 125.0 . .
N1 C1 H1A 125.5 . .
N2 C1 N1 108.9(11) . .
N2 C1 H1A 125.5 . .
N1 C2 C3 131.4(11) . .
C7 C2 N1 105.3(10) . .
C7 C2 C3 123.2(12) . .
C2 C3 H3 123.8 . .
C4 C3 C2 112.4(13) . .
C4 C3 H3 123.8 . .
C3 C4 C5 125.1(13) . .
C3 C4 Cl1 117.4(11) . .
C5 C4 Cl1 117.5(11) . .
C4 C5 H5A 119.8 . .
C6 C5 C4 120.3(13) . .
C6 C5 H5A 119.8 . .
C5 C6 H6A 121.3 . .
C5 C6 C7 117.3(13) . .
C7 C6 H6A 121.3 . .
C2 C7 N2 106.5(11) . .
C2 C7 C6 121.7(12) . .
C6 C7 N2 131.8(12) . .
N3 C8 H8 125.4 . .
N4 C8 N3 109.2(12) . .
N4 C8 H8 125.4 . .
C10 C9 N3 133.1(12) . .
C10 C9 C14 121.1(13) . .
C14 C9 N3 105.7(11) . .
C9 C10 H10 121.7 . .
C11 C10 C9 116.5(13) . .
C11 C10 H10 121.7 . .
C10 C11 H11A 119.2 . .
C10 C11 C12 121.7(13) . .
C12 C11 H11A 119.2 . .
C11 C12 Cl2 118.2(10) . .
C13 C12 C11 122.5(13) . .
C13 C12 Cl2 119.3(11) . .
C12 C13 H13 122.1 . .
C14 C13 C12 115.8(13) . .
C14 C13 H13 122.1 . .
C9 C14 N4 105.2(11) . .
C13 C14 N4 132.4(12) . .
C13 C14 C9 122.3(12) . .
O3 P1 O5 110.5(4) . .
O3 P1 O6 106.4(4) . .
O3 P1 O7 115.6(5) . .
O5 P1 O6 108.1(5) . .
O7 P1 O5 104.7(4) . .
O7 P1 O6 111.4(4) . .
O1 P2 O2 111.3(4) 1_455 .
O1 P2 O4 113.7(4) 1_455 2_465
O1 P2 O12 106.6(4) 1_455 .
O2 P2 O12 107.8(4) . .
O4 P2 O2 110.1(4) 2_465 .
O4 P2 O12 107.1(4) 2_465 .
O8 P3 O10 110.1(4) . 2_466
O8 P3 O11 108.0(5) . .
O9 P3 O8 114.5(5) 2_566 .
O9 P3 O10 111.5(4) 2_566 2_466
O9 P3 O11 103.7(5) 2_566 .
O10 P3 O11 108.7(5) 2_466 .
O13 P4 O14 107.1(5) . .
O13 P4 O15 109.1(5) . .
O13 P4 O16 115.6(5) . .
O14 P4 O15 105.9(5) . .
O16 P4 O14 109.8(5) . .
O16 P4 O15 108.9(5) . .
P2 O1 Zn1 135.3(5) 1_655 .
P2 O2 Zn1 122.8(4) . .
P1 O3 Zn1 134.7(5) . .
P2 O4 Zn1 137.4(5) 2_465 .
P1 O5 H5 109.5 . .
P1 O6 H6 109.5 . .
P1 O7 Zn2 138.4(5) . .
P3 O8 Zn2 129.8(5) . .
P3 O9 Zn2 135.7(5) 2_566 .
P3 O10 Zn2 124.6(4) 2_466 .
P3 O11 H11 109.5 . .
P2 O12 H12 109.5 . .
P4 O14 H14 109.5 . .
P4 O15 H15 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.924(8) .
Zn1 O2 1.946(7) .
Zn1 O3 1.953(7) .
Zn1 O4 1.913(7) .
Zn2 O7 1.963(7) .
Zn2 O8 1.936(8) .
Zn2 O9 1.908(8) .
Zn2 O10 1.954(7) .
N1 H1 0.8700 .
N1 C1 1.320(14) .
N1 C2 1.399(15) .
N2 H2 0.8700 .
N2 C1 1.306(15) .
N2 C7 1.394(15) .
N3 H3A 0.8700 .
N3 C8 1.319(15) .
N3 C9 1.397(16) .
N4 H4 0.8700 .
N4 C8 1.310(15) .
N4 C14 1.406(15) .
C1 H1A 0.9400 .
C2 C3 1.403(17) .
C2 C7 1.370(16) .
C3 H3 0.9400 .
C3 C4 1.379(18) .
C4 C5 1.393(19) .
C4 Cl1 1.738(14) .
C5 H5A 0.9400 .
C5 C6 1.344(18) .
C6 H6A 0.9400 .
C6 C7 1.381(16) .
C8 H8 0.9400 .
C9 C10 1.379(17) .
C9 C14 1.395(17) .
C10 H10 0.9400 .
C10 C11 1.372(18) .
C11 H11A 0.9400 .
C11 C12 1.379(18) .
C12 C13 1.377(17) .
C12 Cl2 1.746(14) .
C13 H13 0.9400 .
C13 C14 1.368(17) .
P1 O3 1.496(7) .
P1 O5 1.564(8) .
P1 O6 1.568(8) .
P1 O7 1.512(7) .
P2 O1 1.507(8) 1_455
P2 O2 1.535(7) .
P2 O4 1.517(8) 2_465
P2 O12 1.557(8) .
P3 O8 1.520(8) .
P3 O9 1.511(8) 2_566
P3 O10 1.543(8) 2_466
P3 O11 1.571(9) .
P4 O13 1.489(8) .
P4 O14 1.565(7) .
P4 O15 1.575(8) .
P4 O16 1.513(8) .
O5 H5 0.8300 .
O6 H6 0.8300 .
O11 H11 0.8300 .
O12 H12 0.8300 .
O14 H14 0.8300 .
O15 H15 0.8300 .
O1S H1S 0.8300 .
O1S C1S 1.430(17) .
C1S H1SA 0.9700 .
C1S H1SB 0.9700 .
C1S H1SC 0.9700 .
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
_geom_hbond_publ_flag
N1 H1 O6 0.87 1.97 2.829(12) 169.1 1_455 yes
N2 H2 O13 0.87 1.96 2.809(13) 165.2 2_465 yes
N3 H3A O7 0.87 1.98 2.830(13) 167.0 . yes
N4 H4 O13 0.87 2.41 3.005(13) 126.4 . yes
N4 H4 O14 0.87 2.40 3.051(13) 131.5 1_455 yes
N4 H4 O15 0.87 2.38 3.070(13) 136.2 . yes
C1 H1A O4 0.94 2.45 3.384(15) 170.9 1_455 yes
C6 H6A O16 0.94 2.63 3.219(15) 121.6 2_565 yes
C10 H10 O8 0.94 2.61 3.335(15) 133.9 . yes
C11 H11A O11 0.94 2.49 3.402(16) 162.4 1_455 yes
O5 H5 O2 0.83 1.80 2.626(10) 172.9 1_655 yes
O12 H12 N4 0.83 2.58 3.124(13) 124.3 . yes
O14 H14 O16 0.83 1.77 2.595(11) 170.3 2 yes
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
N1 C2 C3 C4 179.5(13) .
N1 C2 C7 N2 0.3(13) .
N1 C2 C7 C6 178.7(12) .
N3 C9 C10 C11 178.0(13) .
N3 C9 C14 N4 -0.2(13) .
N3 C9 C14 C13 -178.5(11) .
C1 N1 C2 C3 179.7(14) .
C1 N1 C2 C7 -1.3(14) .
C1 N2 C7 C2 0.8(15) .
C1 N2 C7 C6 -177.4(14) .
C2 N1 C1 N2 1.8(15) .
C2 C3 C4 C5 1(2) .
C2 C3 C4 Cl1 -179.6(10) .
C3 C2 C7 N2 179.4(12) .
C3 C2 C7 C6 -2(2) .
C3 C4 C5 C6 -1(2) .
C4 C5 C6 C7 -1(2) .
C5 C6 C7 N2 -179.8(13) .
C5 C6 C7 C2 2(2) .
C7 N2 C1 N1 -1.7(15) .
C7 C2 C3 C4 1(2) .
C8 N3 C9 C10 -179.0(14) .
C8 N3 C9 C14 -1.1(13) .
C8 N4 C14 C9 1.5(14) .
C8 N4 C14 C13 179.5(13) .
C9 N3 C8 N4 2.1(14) .
C9 C10 C11 C12 1(2) .
C10 C9 C14 N4 178.0(11) .
C10 C9 C14 C13 -0.3(19) .
C10 C11 C12 C13 -3(2) .
C10 C11 C12 Cl2 177.7(11) .
C11 C12 C13 C14 2.7(19) .
C12 C13 C14 N4 -178.9(12) .
C12 C13 C14 C9 -1.2(18) .
C14 N4 C8 N3 -2.3(14) .
C14 C9 C10 C11 0.4(19) .
O1 P2 O2 Zn1 -147.6(5) 1_455
O3 P1 O7 Zn2 -117.1(7) .
O4 P2 O2 Zn1 -20.5(7) 2_465
O5 P1 O3 Zn1 27.3(8) .
O5 P1 O7 Zn2 121.1(7) .
O6 P1 O3 Zn1 144.4(6) .
O6 P1 O7 Zn2 4.5(9) .
O7 P1 O3 Zn1 -91.4(7) .
O9 P3 O8 Zn2 -53.6(7) 2_566
O10 P3 O8 Zn2 72.9(7) 2_466
O11 P3 O8 Zn2 -168.5(5) .
O12 P2 O2 Zn1 96.0(6) .
Cl1 C4 C5 C6 179.7(11) .
Cl2 C12 C13 C14 -177.7(9) .
