#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:49:17 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041325.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_7041325
loop_
_publ_author_name
'Zavakhina, Marina S.'
'Yushina, Irina V.'
'Samsonenko, Denis G.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
'Argent, Stephen P.'
'Blake, Alexander J.'
'Schröder, Martin'
_publ_section_title
;
 Halochromic coordination polymers based on a triarylmethane dye for
 reversible detection of acids.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              465
_journal_page_last               470
_journal_paper_doi               10.1039/c6dt03969c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C81 H75 Cl6 Na O27 Zn4'
_chemical_formula_weight         1977.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-17 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.0345(2)
_cell_length_b                   19.0345(2)
_cell_length_c                   41.0567(5)
_cell_measurement_reflns_used    8169
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      4.09
_cell_volume                     12882.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2004)'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            16264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         29.516
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             6060
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+61.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5810
_reflns_number_total             6829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03969c2.cif
_cod_data_source_block           mar349b_sq
_cod_depositor_comments
'Adding full bibliography for 7041325--7041326.cif.'
_cod_original_cell_volume        12882.4(3)
_cod_database_code               7041325
_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   0.717
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Zn1 Zn 0.85001(2) 0.48804(2) 0.47840(2) 0.01462(9) Uani 1 1 d . . .
Zn2 Zn 0.3333 0.6667 0.42333(2) 0.01241(11) Uani 1 3 d S T P
Na1 Na 0.6667 0.3333 0.50328(4) 0.0134(3) Uani 1 3 d S T P
O1M O 0.97984(11) 0.53498(12) 0.46652(5) 0.0248(4) Uani 1 1 d . . .
O11 O 0.61436(11) 0.45207(11) 0.46205(5) 0.0239(4) Uani 1 1 d . . .
O12 O 0.72743(11) 0.45192(11) 0.47580(5) 0.0211(4) Uani 1 1 d . . .
O13 O 0.87052(11) 0.58803(11) 0.45607(5) 0.0206(4) Uani 1 1 d . . .
O14 O 0.50377(10) 0.62389(11) 0.47462(4) 0.0173(3) Uani 1 1 d . . .
O15 O 0.41038(10) 0.65150(11) 0.45604(4) 0.0168(3) Uani 1 1 d . . .
O16 O 0.36703(10) 0.60420(10) 0.39252(4) 0.0159(3) Uani 1 1 d . . .
C101 C 0.69007(15) 0.48142(15) 0.46061(6) 0.0179(5) Uani 1 1 d . . .
C102 C 0.73543(15) 0.55470(14) 0.43965(6) 0.0162(5) Uani 1 1 d . . .
C103 C 0.82233(14) 0.60211(14) 0.43876(6) 0.0161(5) Uani 1 1 d . . .
C104 C 0.85859(15) 0.67113(15) 0.41708(6) 0.0173(5) Uani 1 1 d . . .
C105 C 0.81099(15) 0.68560(16) 0.39641(6) 0.0188(5) Uani 1 1 d . . .
H105 H 0.8363 0.7279 0.3808 0.023 Uiso 1 1 calc R U .
C106 C 0.72472(15) 0.63945(15) 0.39748(6) 0.0173(5) Uani 1 1 d . . .
C107 C 0.68937(15) 0.57529(15) 0.41985(6) 0.0164(5) Uani 1 1 d . . .
H107 H 0.6319 0.5449 0.4215 0.020 Uiso 1 1 calc R U .
C108 C 0.94922(16) 0.72569(16) 0.41797(7) 0.0231(5) Uani 1 1 d . . .
H10A H 0.9725 0.7058 0.4344 0.035 Uiso 1 1 calc R U .
H10B H 0.9622 0.7810 0.4235 0.035 Uiso 1 1 calc R U .
H10C H 0.9720 0.7258 0.3966 0.035 Uiso 1 1 calc R U .
C109 C 0.46577(14) 0.63507(14) 0.45147(6) 0.0142(4) Uani 1 1 d . . .
C110 C 0.49171(14) 0.62993(14) 0.41740(6) 0.0139(4) Uani 1 1 d . . .
C111 C 0.43959(14) 0.61966(14) 0.38973(6) 0.0138(4) Uani 1 1 d . . .
C112 C 0.47308(15) 0.62740(14) 0.35735(6) 0.0154(5) Uani 1 1 d . . .
C113 C 0.54857(15) 0.63815(15) 0.35363(6) 0.0169(5) Uani 1 1 d . . .
H113 H 0.5698 0.6441 0.3322 0.020 Uiso 1 1 calc R U .
C114 C 0.59781(14) 0.64088(15) 0.38061(6) 0.0168(5) Uani 1 1 d . . .
C115 C 0.56674(15) 0.63734(14) 0.41240(6) 0.0154(4) Uani 1 1 d . . .
H115 H 0.5985 0.6402 0.4307 0.018 Uiso 1 1 calc R U .
C116 C 0.42257(15) 0.62532(16) 0.32899(6) 0.0178(5) Uani 1 1 d . . .
H11A H 0.3705 0.6173 0.3369 0.027 Uiso 1 1 calc R U .
H11B H 0.4131 0.5806 0.3145 0.027 Uiso 1 1 calc R U .
H11C H 0.4511 0.6767 0.3171 0.027 Uiso 1 1 calc R U .
C117 C 0.67670(15) 0.65466(15) 0.37500(6) 0.0178(5) Uani 1 1 d . . .
C118 C 0.71167(15) 0.68638(18) 0.34206(6) 0.0218(5) Uani 1 1 d . . .
C119 C 0.71442(18) 0.6353(2) 0.31823(7) 0.0304(6) Uani 1 1 d . . .
C120 C 0.74194(19) 0.6624(2) 0.28679(7) 0.0382(8) Uani 1 1 d . . .
H120 H 0.7441 0.6268 0.2711 0.046 Uiso 1 1 calc R U .
C121 C 0.76581(18) 0.7407(2) 0.27882(8) 0.0394(8) Uani 1 1 d . . .
H121 H 0.7836 0.7591 0.2573 0.047 Uiso 1 1 calc R U .
C122 C 0.76468(17) 0.7941(2) 0.30140(8) 0.0365(8) Uani 1 1 d . . .
H122 H 0.7818 0.8486 0.2955 0.044 Uiso 1 1 calc R U .
C123 C 0.73792(16) 0.76623(18) 0.33295(7) 0.0266(6) Uani 1 1 d . . .
Cl1 Cl 0.67733(7) 0.53390(6) 0.32724(2) 0.0504(2) Uani 1 1 d . . .
Cl2 Cl 0.73947(5) 0.83353(5) 0.36198(2) 0.03462(18) Uani 1 1 d . . .
O1 O 0.70053(15) 0.61821(16) 0.52489(8) 0.0531(7) Uani 1 1 d . . .
C1 C 0.7346(2) 0.6876(2) 0.50398(9) 0.0420(8) Uani 1 1 d . . .
H1A H 0.7132 0.7240 0.5096 0.050 Uiso 1 1 calc R U .
H1B H 0.7212 0.6708 0.4809 0.050 Uiso 1 1 calc R U .
C2 C 0.8257(2) 0.7302(3) 0.50933(11) 0.0539(10) Uani 1 1 d . . .
H2A H 0.8538 0.7273 0.4895 0.065 Uiso 1 1 calc R U .
H2B H 0.8472 0.7879 0.5151 0.065 Uiso 1 1 calc R U .
C3 C 0.8368(3) 0.6848(3) 0.53719(13) 0.0659(13) Uani 1 1 d . . .
H3A H 0.8867 0.6814 0.5344 0.079 Uiso 1 1 calc R U .
H3B H 0.8394 0.7109 0.5583 0.079 Uiso 1 1 calc R U .
C4 C 0.7635(2) 0.6037(3) 0.53501(10) 0.0484(9) Uani 1 1 d . . .
H4A H 0.7713 0.5694 0.5190 0.058 Uiso 1 1 calc R U .
H4B H 0.7506 0.5761 0.5564 0.058 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 0.0033 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'
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
O1M Zn1 Na1 149.97(5) . .
O11 Zn1 Na1 71.46(6) 3_665 .
O11 Zn1 O1M 83.14(8) 3_665 .
O11 Zn1 O12 95.57(8) 3_665 .
O11 Zn1 O13 131.98(8) 3_665 .
O11 Zn1 O14 111.36(8) 3_665 12_656
O12 Zn1 Na1 40.08(5) . .
O12 Zn1 O1M 163.81(7) . .
O13 Zn1 Na1 126.69(5) . .
O13 Zn1 O1M 82.29(7) . .
O13 Zn1 O12 86.73(7) . .
O13 Zn1 O14 113.73(8) . 12_656
O14 Zn1 Na1 86.08(6) 12_656 .
O14 Zn1 O1M 88.60(7) 12_656 .
O14 Zn1 O12 106.77(7) 12_656 .
O15 Zn2 Na1 50.52(5) . 10_666
O15 Zn2 Na1 50.52(5) 2_665 10_666
O15 Zn2 Na1 50.52(5) 3_565 10_666
O15 Zn2 O15 83.89(7) 2_665 .
O15 Zn2 O15 83.89(7) 3_565 .
O15 Zn2 O15 83.90(7) 2_665 3_565
O16 Zn2 Na1 128.18(5) . 10_666
O16 Zn2 Na1 128.19(5) 2_665 10_666
O16 Zn2 Na1 128.19(5) 3_565 10_666
O16 Zn2 O15 82.70(7) . .
O16 Zn2 O15 82.70(7) 2_665 2_665
O16 Zn2 O15 82.70(7) 3_565 3_565
O16 Zn2 O15 112.50(7) . 3_565
O16 Zn2 O15 112.50(7) 2_665 .
O16 Zn2 O15 112.50(7) 3_565 2_665
O16 Zn2 O15 157.45(7) 3_565 .
O16 Zn2 O15 157.46(7) . 2_665
O16 Zn2 O15 157.46(7) 2_665 3_565
O16 Zn2 O16 85.80(7) 2_665 .
O16 Zn2 O16 85.80(7) 3_565 .
O16 Zn2 O16 85.80(7) 3_565 2_665
Zn1 Na1 Zn1 111.43(2) . 2_655
Zn1 Na1 Zn1 111.43(2) 3_665 .
Zn1 Na1 Zn1 111.43(2) 3_665 2_655
Zn2 Na1 Zn1 107.44(3) 10_666 .
Zn2 Na1 Zn1 107.44(3) 10_666 2_655
Zn2 Na1 Zn1 107.44(3) 10_666 3_665
O12 Na1 Zn1 36.38(5) . .
O12 Na1 Zn1 36.38(5) 2_655 2_655
O12 Na1 Zn1 36.38(5) 3_665 3_665
O12 Na1 Zn1 75.05(5) . 2_655
O12 Na1 Zn1 75.05(5) 2_655 3_665
O12 Na1 Zn1 75.05(5) 3_665 .
O12 Na1 Zn1 127.86(7) . 3_665
O12 Na1 Zn1 127.86(7) 2_655 .
O12 Na1 Zn1 127.86(7) 3_665 2_655
O12 Na1 Zn2 119.99(6) . 10_666
O12 Na1 Zn2 119.99(6) 2_655 10_666
O12 Na1 Zn2 120.00(6) 3_665 10_666
O12 Na1 O12 97.19(8) . 2_655
O12 Na1 O12 97.19(8) 3_665 .
O12 Na1 O12 97.19(8) 3_665 2_655
O12 Na1 O15 83.17(6) . 12_656
O12 Na1 O15 83.17(6) 2_655 10_666
O12 Na1 O15 83.17(6) 3_665 11_556
O12 Na1 O15 105.88(7) . 10_666
O12 Na1 O15 105.88(7) 2_655 11_556
O12 Na1 O15 105.88(7) 3_665 12_656
O12 Na1 O15 156.73(8) . 11_556
O12 Na1 O15 156.73(8) 2_655 12_656
O12 Na1 O15 156.73(8) 3_665 10_666
O15 Na1 Zn1 63.13(4) 10_666 2_655
O15 Na1 Zn1 63.13(4) 11_556 3_665
O15 Na1 Zn1 63.13(4) 12_656 .
O15 Na1 Zn1 122.88(5) 10_666 .
O15 Na1 Zn1 122.88(5) 11_556 2_655
O15 Na1 Zn1 122.88(5) 12_656 3_665
O15 Na1 Zn1 123.53(5) 10_666 3_665
O15 Na1 Zn1 123.53(5) 11_556 .
O15 Na1 Zn1 123.53(5) 12_656 2_655
O15 Na1 Zn2 44.30(5) 10_666 10_666
O15 Na1 Zn2 44.30(5) 12_656 10_666
O15 Na1 Zn2 44.31(5) 11_556 10_666
O15 Na1 O15 74.44(8) 11_556 10_666
O15 Na1 O15 74.44(8) 11_556 12_656
O15 Na1 O15 74.44(8) 12_656 10_666
C101 O11 Zn1 145.09(17) . 2_655
Zn1 O12 Na1 103.54(7) . .
C101 O12 Zn1 131.57(16) . .
C101 O12 Na1 124.62(16) . .
C103 O13 Zn1 129.78(16) . .
C109 O14 Zn1 124.29(16) . 11_566
Zn2 O15 Na1 85.17(6) . 10_666
C109 O15 Zn2 131.78(16) . .
C109 O15 Na1 142.78(16) . 10_666
C111 O16 Zn2 122.92(15) . .
O11 C101 O12 123.4(2) . .
O11 C101 C102 116.1(2) . .
O12 C101 C102 120.5(2) . .
C103 C102 C101 123.3(2) . .
C107 C102 C101 116.7(2) . .
C107 C102 C103 120.0(2) . .
O13 C103 C102 124.8(2) . .
O13 C103 C104 117.5(2) . .
C102 C103 C104 117.6(2) . .
C103 C104 C108 118.3(2) . .
C105 C104 C103 120.2(2) . .
C105 C104 C108 121.5(2) . .
C104 C105 H105 118.9 . .
C104 C105 C106 122.2(2) . .
C106 C105 H105 118.9 . .
C105 C106 C117 120.9(2) . .
C107 C106 C105 117.4(2) . .
C107 C106 C117 121.5(2) . .
C102 C107 C106 122.3(2) . .
C102 C107 H107 118.9 . .
C106 C107 H107 118.9 . .
C104 C108 H10A 109.5 . .
C104 C108 H10B 109.5 . .
C104 C108 H10C 109.5 . .
H10A C108 H10B 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
O14 C109 C110 116.8(2) . .
O15 C109 O14 123.2(2) . .
O15 C109 C110 120.0(2) . .
C111 C110 C109 120.7(2) . .
C115 C110 C109 119.3(2) . .
C115 C110 C111 119.9(2) . .
O16 C111 C110 123.5(2) . .
O16 C111 C112 118.7(2) . .
C112 C111 C110 117.8(2) . .
C111 C112 C116 117.8(2) . .
C113 C112 C111 119.9(2) . .
C113 C112 C116 122.3(2) . .
C112 C113 H113 118.6 . .
C112 C113 C114 122.9(2) . .
C114 C113 H113 118.6 . .
C115 C114 C113 117.3(2) . .
C117 C114 C113 119.8(2) . .
C117 C114 C115 122.6(2) . .
C110 C115 C114 121.8(2) . .
C110 C115 H115 119.1 . .
C114 C115 H115 119.1 . .
C112 C116 H11A 109.5 . .
C112 C116 H11B 109.5 . .
C112 C116 H11C 109.5 . .
H11A C116 H11B 109.5 . .
H11A C116 H11C 109.5 . .
H11B C116 H11C 109.5 . .
C106 C117 C118 117.8(2) . .
C114 C117 C106 126.0(2) . .
C114 C117 C118 116.2(2) . .
C119 C118 C117 121.0(3) . .
C123 C118 C117 121.9(3) . .
C123 C118 C119 117.0(3) . .
C118 C119 Cl1 119.3(2) . .
C120 C119 C118 121.9(3) . .
C120 C119 Cl1 118.7(3) . .
C119 C120 H120 120.5 . .
C121 C120 C119 119.1(3) . .
C121 C120 H120 120.5 . .
C120 C121 H121 119.2 . .
C120 C121 C122 121.6(3) . .
C122 C121 H121 119.2 . .
C121 C122 H122 120.7 . .
C121 C122 C123 118.6(3) . .
C123 C122 H122 120.7 . .
C118 C123 C122 121.9(3) . .
C118 C123 Cl2 119.0(2) . .
C122 C123 Cl2 119.2(3) . .
C4 O1 C1 108.6(3) . .
O1 C1 H1A 110.5 . .
O1 C1 H1B 110.5 . .
O1 C1 C2 106.0(3) . .
H1A C1 H1B 108.7 . .
C2 C1 H1A 110.5 . .
C2 C1 H1B 110.5 . .
C1 C2 H2A 110.8 . .
C1 C2 H2B 110.8 . .
H2A C2 H2B 108.9 . .
C3 C2 C1 104.6(3) . .
C3 C2 H2A 110.8 . .
C3 C2 H2B 110.8 . .
C2 C3 H3A 111.2 . .
C2 C3 H3B 111.2 . .
H3A C3 H3B 109.1 . .
C4 C3 C2 102.9(4) . .
C4 C3 H3A 111.2 . .
C4 C3 H3B 111.2 . .
O1 C4 C3 105.2(3) . .
O1 C4 H4A 110.7 . .
O1 C4 H4B 110.7 . .
C3 C4 H4A 110.7 . .
C3 C4 H4B 110.7 . .
H4A C4 H4B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Na1 3.4084(6) .
Zn1 O1M 2.2216(19) .
Zn1 O11 1.9618(18) 3_665
Zn1 O12 2.0794(18) .
Zn1 O13 1.9680(18) .
Zn1 O14 1.9908(17) 12_656
Zn2 Na1 3.0130(16) 10_666
Zn2 O15 2.1121(17) .
Zn2 O15 2.1121(17) 2_665
Zn2 O15 2.1121(17) 3_565
Zn2 O16 2.0465(17) 2_665
Zn2 O16 2.0465(17) 3_565
Zn2 O16 2.0466(17) .
Na1 Zn1 3.4083(6) 3_665
Na1 Zn1 3.4085(6) 2_655
Na1 Zn2 3.0131(16) 10_666
Na1 O12 2.2572(19) 3_665
Na1 O12 2.2573(19) .
Na1 O12 2.2573(19) 2_655
Na1 O15 2.334(2) 10_666
Na1 O15 2.334(2) 11_556
Na1 O15 2.334(2) 12_656
O11 Zn1 1.9618(18) 2_655
O11 C101 1.260(3) .
O12 C101 1.268(3) .
O13 C103 1.290(3) .
O14 Zn1 1.9908(17) 11_566
O14 C109 1.275(3) .
O15 Na1 2.334(2) 10_666
O15 C109 1.255(3) .
O16 C111 1.265(3) .
C101 C102 1.492(3) .
C102 C103 1.435(3) .
C102 C107 1.388(3) .
C103 C104 1.445(3) .
C104 C105 1.366(3) .
C104 C108 1.505(3) .
C105 H105 0.9500 .
C105 C106 1.424(3) .
C106 C107 1.402(3) .
C106 C117 1.427(3) .
C107 H107 0.9500 .
C108 H10A 0.9800 .
C108 H10B 0.9800 .
C108 H10C 0.9800 .
C109 C110 1.503(3) .
C110 C111 1.456(3) .
C110 C115 1.378(3) .
C111 C112 1.449(3) .
C112 C113 1.355(3) .
C112 C116 1.498(3) .
C113 H113 0.9500 .
C113 C114 1.435(3) .
C114 C115 1.421(3) .
C114 C117 1.408(3) .
C115 H115 0.9500 .
C116 H11A 0.9800 .
C116 H11B 0.9800 .
C116 H11C 0.9800 .
C117 C118 1.495(3) .
C118 C119 1.399(4) .
C118 C123 1.393(4) .
C119 C120 1.392(4) .
C119 Cl1 1.731(3) .
C120 H120 0.9500 .
C120 C121 1.364(5) .
C121 H121 0.9500 .
C121 C122 1.384(5) .
C122 H122 0.9500 .
C122 C123 1.396(4) .
C123 Cl2 1.739(3) .
O1 C1 1.430(5) .
O1 C4 1.420(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.519(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.511(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.478(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
