#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/00/2240028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240028
loop_
_publ_author_name
'Moon, Dohyun'
'Choi, Jong-Ha'
_publ_section_title
;
 Crystal structure of
 trans-difluoridotetrakis(pyridine-κN)chromium(III)
 trichlorido(pyridine-κN)zincate monohydrate from synchrotron data
;
_journal_coeditor_code           LH5726
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              290
_journal_page_last               293
_journal_paper_doi               10.1107/S160053681402145X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cr F2 (C5 H5 N)4] [Zn Cl3 (C5 H5 N)], H2 O'
_chemical_formula_moiety         'C20 H20 Cr F2 N4 +, C5 H5 Cl3 N Zn -, H2 O'
_chemical_formula_sum            'C25 H27 Cl3 Cr F2 N5 O Zn'
_chemical_formula_weight         675.23
_chemical_name_systematic
;
trans-Difluoridotetrakis-(pyridine-κN)chromium(III)
trichlorido(pyridine-κN)zincate monohydrate
;
_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   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                103.69(3)
_cell_angle_beta                 105.07(3)
_cell_angle_gamma                101.25(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1350(18)
_cell_length_b                   12.852(3)
_cell_length_c                   13.607(3)
_cell_measurement_reflns_used    70974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.547
_cell_measurement_theta_min      0.361
_cell_volume                     1441.6(7)
_computing_cell_refinement
;
HKL3000sm (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
PAL ADSC Quantum-210 ADX Software (Arvai & Nielsen, 1983)
;
_computing_data_reduction
;
HKL3000sm (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007),
Mercury (Macrae et al., 2006) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15474
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(HKL3000sm Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       rod
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.849
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0372
_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)+(0.0457P)²+1.3104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                7758
_reflns_number_total             7929
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5726sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1441.6(6)
_cod_database_code               2240028
_cod_database_fobs_code          2240028
#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.
;
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1A 0.0000 0.5000 0.0000 0.01952(8) Uani d 1 . .
F F1A 0.20948(11) 0.50546(9) 0.01167(8) 0.02511(19) Uani d 1 . .
N N1A 0.07291(16) 0.61748(11) 0.15115(11) 0.0222(2) Uani d 1 . .
N N2A -0.01489(17) 0.36975(11) 0.06719(11) 0.0225(3) Uani d 1 . .
C C1A 0.2264(2) 0.67086(14) 0.20341(14) 0.0270(3) Uani d 1 . .
H H1A 0.3020 0.6555 0.1696 0.032 Uiso calc 1 . .
C C2A 0.2784(2) 0.74746(16) 0.30481(15) 0.0319(4) Uani d 1 . .
H H2A 0.3875 0.7835 0.3395 0.038 Uiso calc 1 . .
C C3A 0.1682(2) 0.77060(15) 0.35485(15) 0.0317(4) Uani d 1 . .
H H3A 0.2009 0.8216 0.4246 0.038 Uiso calc 1 . .
C C4A 0.0096(2) 0.71743(15) 0.30051(15) 0.0308(4) Uani d 1 . .
H H4A -0.0683 0.7325 0.3322 0.037 Uiso calc 1 . .
C C5A -0.0336(2) 0.64231(15) 0.19958(15) 0.0267(3) Uani d 1 . .
H H5A -0.1423 0.6067 0.1627 0.032 Uiso calc 1 . .
C C6A 0.1138(2) 0.34067(16) 0.11190(17) 0.0340(4) Uani d 1 . .
H H6A 0.2137 0.3811 0.1135 0.041 Uiso calc 1 . .
C C7A 0.1058(3) 0.25331(17) 0.15599(19) 0.0419(5) Uani d 1 . .
H H7A 0.1989 0.2343 0.1867 0.050 Uiso calc 1 . .
C C8A -0.0382(3) 0.19486(16) 0.15455(16) 0.0369(4) Uani d 1 . .
H H8A -0.0458 0.1355 0.1850 0.044 Uiso calc 1 . .
C C9A -0.1710(3) 0.22358(17) 0.10840(19) 0.0382(4) Uani d 1 . .
H H9A -0.2719 0.1841 0.1060 0.046 Uiso calc 1 . .
C C10A -0.1550(2) 0.31122(15) 0.06538(17) 0.0308(4) Uani d 1 . .
H H10A -0.2471 0.3306 0.0333 0.037 Uiso calc 1 . .
Cr Cr2B 0.5000 0.5000 0.5000 0.02188(8) Uani d 1 . .
F F1B 0.47526(13) 0.63979(8) 0.49752(9) 0.0287(2) Uani d 1 . .
N N1B 0.51583(17) 0.46810(12) 0.34563(11) 0.0250(3) Uani d 1 . .
N N2B 0.25547(17) 0.43358(11) 0.44125(11) 0.0233(3) Uani d 1 . .
C C1B 0.5327(2) 0.55046(16) 0.30013(15) 0.0305(3) Uani d 1 . .
H H1B 0.5344 0.6229 0.3389 0.037 Uiso calc 1 . .
C C2B 0.5478(2) 0.5336(2) 0.19893(16) 0.0366(4) Uani d 1 . .
H H2B 0.5610 0.5936 0.1696 0.044 Uiso calc 1 . .
C C3B 0.5431(3) 0.4285(2) 0.14199(17) 0.0436(5) Uani d 1 . .
H H3B 0.5516 0.4147 0.0722 0.052 Uiso calc 1 . .
C C4B 0.5259(3) 0.3428(2) 0.18750(17) 0.0409(5) Uani d 1 . .
H H4B 0.5223 0.2697 0.1493 0.049 Uiso calc 1 . .
C C5B 0.5140(2) 0.36571(16) 0.29025(15) 0.0296(3) Uani d 1 . .
H H5B 0.5044 0.3074 0.3220 0.035 Uiso calc 1 . .
C C6B 0.1601(2) 0.49004(14) 0.39770(14) 0.0268(3) Uani d 1 . .
H H6B 0.2060 0.5583 0.3880 0.032 Uiso calc 1 . .
C C7B -0.0021(2) 0.45198(16) 0.36673(15) 0.0311(4) Uani d 1 . .
H H7B -0.0664 0.4930 0.3353 0.037 Uiso calc 1 . .
C C8B -0.0704(2) 0.35292(16) 0.38210(15) 0.0314(3) Uani d 1 . .
H H8B -0.1816 0.3259 0.3625 0.038 Uiso calc 1 . .
C C9B 0.0272(2) 0.29453(15) 0.42650(14) 0.0286(3) Uani d 1 . .
H H9B -0.0163 0.2266 0.4377 0.034 Uiso calc 1 . .
C C10B 0.1885(2) 0.33643(14) 0.45424(13) 0.0261(3) Uani d 1 . .
H H10B 0.2549 0.2954 0.4835 0.031 Uiso calc 1 . .
Zn Zn1C 0.70830(2) 0.92169(2) 0.25840(2) 0.02919(7) Uani d 0.631(9) A 1
Cl Cl1C 0.7295(8) 0.8517(6) 0.4009(5) 0.0297(5) Uani d 0.631(9) A 1
Cl Cl2C 0.6522(2) 1.0811(2) 0.2693(4) 0.0462(7) Uani d 0.631(9) A 1
Cl Cl3C 0.5638(4) 0.7835(3) 0.10101(11) 0.0511(8) Uani d 0.631(9) A 1
Zn Zn2C 0.70830(2) 0.92169(2) 0.25840(2) 0.02919(7) Uani d 0.369(9) A 2
Cl Cl4C 0.5292(3) 0.8210(4) 0.10518(17) 0.0433(6) Uani d 0.369(9) A 2
Cl Cl5C 0.6694(3) 1.09905(17) 0.3178(5) 0.0361(6) Uani d 0.369(9) A 2
Cl Cl6C 0.7250(16) 0.8618(11) 0.3926(10) 0.0352(17) Uani d 0.369(9) A 2
N N1C 0.93153(18) 0.94763(12) 0.24287(12) 0.0262(3) Uani d 1 . .
C C1C 1.0575(2) 1.00830(14) 0.32876(14) 0.0276(3) Uani d 1 . .
H H1C 1.0421 1.0336 0.3958 0.033 Uiso calc 1 . .
C C2C 1.2089(2) 1.03503(17) 0.32268(18) 0.0360(4) Uani d 1 . .
H H2C 1.2954 1.0788 0.3843 0.043 Uiso calc 1 . .
C C3C 1.2318(3) 0.9969(2) 0.2255(2) 0.0457(5) Uani d 1 . .
H H3C 1.3343 1.0140 0.2193 0.055 Uiso calc 1 . .
C C4C 1.1034(3) 0.9336(2) 0.1378(2) 0.0464(5) Uani d 1 . .
H H4C 1.1165 0.9061 0.0703 0.056 Uiso calc 1 . .
C C5C 0.9552(3) 0.91061(17) 0.14915(16) 0.0361(4) Uani d 1 . .
H H5C 0.8673 0.8671 0.0884 0.043 Uiso calc 1 . .
O O1W 0.3884(7) 0.0474(5) 0.0419(4) 0.162(2) Uani d 1 . .
H H1O1 0.462(7) 0.063(8) 0.102(4) 0.243 Uiso d 1 . .
H H2O1 0.429(10) 0.090(7) 0.010(6) 0.243 Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.2900 0.4910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3480 1.1820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F1A Cr1A F1A 2_565 . 180.0
F1A Cr1A N2A 2_565 2_565 90.11(6)
F1A Cr1A N2A . 2_565 89.89(6)
F1A Cr1A N2A 2_565 . 89.89(6)
F1A Cr1A N2A . . 90.11(6)
N2A Cr1A N2A 2_565 . 180.0
F1A Cr1A N1A 2_565 2_565 90.10(6)
F1A Cr1A N1A . 2_565 89.90(6)
N2A Cr1A N1A 2_565 2_565 91.02(6)
N2A Cr1A N1A . 2_565 88.98(6)
F1A Cr1A N1A 2_565 . 89.90(6)
F1A Cr1A N1A . . 90.10(6)
N2A Cr1A N1A 2_565 . 88.98(6)
N2A Cr1A N1A . . 91.02(6)
N1A Cr1A N1A 2_565 . 180.0
C1A N1A C5A . . 117.88(15)
C1A N1A Cr1A . . 121.38(12)
C5A N1A Cr1A . . 120.73(12)
C6A N2A C10A . . 117.91(15)
C6A N2A Cr1A . . 121.44(12)
C10A N2A Cr1A . . 120.64(12)
N1A C1A C2A . . 122.59(17)
N1A C1A H1A . . 118.7
C2A C1A H1A . . 118.7
C1A C2A C3A . . 119.05(18)
C1A C2A H2A . . 120.5
C3A C2A H2A . . 120.5
C4A C3A C2A . . 118.61(18)
C4A C3A H3A . . 120.7
C2A C3A H3A . . 120.7
C5A C4A C3A . . 119.13(17)
C5A C4A H4A . . 120.4
C3A C4A H4A . . 120.4
N1A C5A C4A . . 122.72(17)
N1A C5A H5A . . 118.6
C4A C5A H5A . . 118.6
N2A C6A C7A . . 122.21(19)
N2A C6A H6A . . 118.9
C7A C6A H6A . . 118.9
C8A C7A C6A . . 119.26(19)
C8A C7A H7A . . 120.4
C6A C7A H7A . . 120.4
C7A C8A C9A . . 119.03(17)
C7A C8A H8A . . 120.5
C9A C8A H8A . . 120.5
C8A C9A C10A . . 118.84(19)
C8A C9A H9A . . 120.6
C10A C9A H9A . . 120.6
N2A C10A C9A . . 122.74(18)
N2A C10A H10A . . 118.6
C9A C10A H10A . . 118.6
F1B Cr2B F1B . 2_666 180.0
F1B Cr2B N2B . 2_666 90.15(6)
F1B Cr2B N2B 2_666 2_666 89.85(6)
F1B Cr2B N2B . . 89.85(6)
F1B Cr2B N2B 2_666 . 90.15(6)
N2B Cr2B N2B 2_666 . 180.00(4)
F1B Cr2B N1B . . 90.00(6)
F1B Cr2B N1B 2_666 . 90.01(6)
N2B Cr2B N1B 2_666 . 88.16(6)
N2B Cr2B N1B . . 91.84(6)
F1B Cr2B N1B . 2_666 90.00(6)
F1B Cr2B N1B 2_666 2_666 90.00(6)
N2B Cr2B N1B 2_666 2_666 91.84(6)
N2B Cr2B N1B . 2_666 88.16(7)
N1B Cr2B N1B . 2_666 180.0
C5B N1B C1B . . 118.29(16)
C5B N1B Cr2B . . 120.92(13)
C1B N1B Cr2B . . 120.77(13)
C6B N2B C10B . . 118.27(16)
C6B N2B Cr2B . . 121.31(12)
C10B N2B Cr2B . . 120.20(12)
N1B C1B C2B . . 122.68(19)
N1B C1B H1B . . 118.7
C2B C1B H1B . . 118.7
C3B C2B C1B . . 118.8(2)
C3B C2B H2B . . 120.6
C1B C2B H2B . . 120.6
C2B C3B C4B . . 119.32(19)
C2B C3B H3B . . 120.3
C4B C3B H3B . . 120.3
C3B C4B C5B . . 119.0(2)
C3B C4B H4B . . 120.5
C5B C4B H4B . . 120.5
N1B C5B C4B . . 121.85(19)
N1B C5B H5B . . 119.1
C4B C5B H5B . . 119.1
N2B C6B C7B . . 122.20(16)
N2B C6B H6B . . 118.9
C7B C6B H6B . . 118.9
C6B C7B C8B . . 119.28(17)
C6B C7B H7B . . 120.4
C8B C7B H7B . . 120.4
C9B C8B C7B . . 118.69(18)
C9B C8B H8B . . 120.7
C7B C8B H8B . . 120.7
C10B C9B C8B . . 119.09(17)
C10B C9B H9B . . 120.5
C8B C9B H9B . . 120.5
N2B C10B C9B . . 122.45(16)
N2B C10B H10B . . 118.8
C9B C10B H10B . . 118.8
N1C Zn1C Cl2C . . 105.20(6)
N1C Zn1C Cl3C . . 100.81(11)
Cl2C Zn1C Cl3C . . 114.17(7)
N1C Zn1C Cl1C . . 104.3(2)
Cl2C Zn1C Cl1C . . 119.5(2)
Cl3C Zn1C Cl1C . . 110.34(17)
N1C Zn2C Cl6C . . 105.5(4)
N1C Zn2C Cl4C . . 110.44(9)
Cl6C Zn2C Cl4C . . 118.5(3)
N1C Zn2C Cl5C . . 106.82(8)
Cl6C Zn2C Cl5C . . 103.3(4)
Cl4C Zn2C Cl5C . . 111.42(9)
C5C N1C C1C . . 118.27(17)
C5C N1C Zn1C . . 122.44(14)
C1C N1C Zn1C . . 119.22(13)
C5C N1C Zn2C . . 122.44(14)
C1C N1C Zn2C . . 119.22(13)
N1C C1C C2C . . 122.33(18)
N1C C1C H1C . . 118.8
C2C C1C H1C . . 118.8
C3C C2C C1C . . 118.9(2)
C3C C2C H2C . . 120.6
C1C C2C H2C . . 120.6
C4C C3C C2C . . 118.9(2)
C4C C3C H3C . . 120.5
C2C C3C H3C . . 120.5
C3C C4C C5C . . 119.3(2)
C3C C4C H4C . . 120.4
C5C C4C H4C . . 120.4
N1C C5C C4C . . 122.3(2)
N1C C5C H5C . . 118.9
C4C C5C H5C . . 118.9
H1O1 O1W H2O1 . . 104(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1A F1A 2_565 1.8645(10) ?
Cr1A F1A . 1.8645(10) y
Cr1A N2A 2_565 2.0873(14) ?
Cr1A N2A . 2.0873(14) y
Cr1A N1A 2_565 2.0926(17) ?
Cr1A N1A . 2.0926(17) y
N1A C1A . 1.348(2) ?
N1A C5A . 1.355(2) ?
N2A C6A . 1.341(2) ?
N2A C10A . 1.343(2) ?
C1A C2A . 1.390(3) ?
C1A H1A . 0.9500 ?
C2A C3A . 1.394(3) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.390(3) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.384(3) ?
C4A H4A . 0.9500 ?
C5A H5A . 0.9500 ?
C6A C7A . 1.391(3) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.374(3) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.375(3) ?
C8A H8A . 0.9500 ?
C9A C10A . 1.387(3) ?
C9A H9A . 0.9500 ?
C10A H10A . 0.9500 ?
Cr2B F1B . 1.8609(10) y
Cr2B F1B 2_666 1.8609(10) ?
Cr2B N2B 2_666 2.0885(17) ?
Cr2B N2B . 2.0886(17) y
Cr2B N1B . 2.0916(15) y
Cr2B N1B 2_666 2.0916(15) ?
N1B C5B . 1.347(2) ?
N1B C1B . 1.350(2) ?
N2B C6B . 1.349(2) ?
N2B C10B . 1.352(2) ?
C1B C2B . 1.389(3) ?
C1B H1B . 0.9500 ?
C2B C3B . 1.375(4) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.388(4) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.396(3) ?
C4B H4B . 0.9500 ?
C5B H5B . 0.9500 ?
C6B C7B . 1.381(3) ?
C6B H6B . 0.9500 ?
C7B C8B . 1.392(3) ?
C7B H7B . 0.9500 ?
C8B C9B . 1.385(3) ?
C8B H8B . 0.9500 ?
C9B C10B . 1.382(3) ?
C9B H9B . 0.9500 ?
C10B H10B . 0.9500 ?
Zn1C N1C . 2.0752(16) y
Zn1C Cl2C . 2.188(2) y
Zn1C Cl3C . 2.302(2) y
Zn1C Cl1C . 2.303(8) y
Zn2C N1C . 2.0752(16) ?
Zn2C Cl6C . 2.126(14) ?
Zn2C Cl4C . 2.196(2) ?
Zn2C Cl5C . 2.360(2) ?
N1C C5C . 1.340(2) ?
N1C C1C . 1.348(2) ?
C1C C2C . 1.387(3) ?
C1C H1C . 0.9500 ?
C2C C3C . 1.381(3) ?
C2C H2C . 0.9500 ?
C3C C4C . 1.379(4) ?
C3C H3C . 0.9500 ?
C4C C5C . 1.385(3) ?
C4C H4C . 0.9500 ?
C5C H5C . 0.9500 ?
O1W H1O1 . 0.862(10) ?
O1W H2O1 . 0.855(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1O1 Cl2C 1_545 0.860(10) 2.41(2) 3.263(6) 173(8)
O1W H2O1 Cl3C 2_665 0.860(10) 2.48(4) 3.281(5) 157(8)
O1W H2O1 Cl4C 2_665 0.860(10) 2.22(2) 3.053(6) 165(8)
C2B H2B Cl3C . 0.95 2.81 3.749(4) 170
C3B H3B Cl3C 2_665 0.95 2.82 3.511(3) 130
C3C H3C Cl2C 1_655 0.95 2.71 3.627(4) 162
C4A H4A Cl1C 1_455 0.95 2.82 3.717(8) 158
C10A H10A Cl3C 2_565 0.95 2.86 3.617(4) 137
C10B H10B Cl1C 2_666 0.95 2.73 3.534(9) 142
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
C5A N1A C1A C2A 1.5(2)
Cr1A N1A C1A C2A -178.56(13)
N1A C1A C2A C3A -0.1(3)
C1A C2A C3A C4A -1.1(3)
C2A C3A C4A C5A 1.0(3)
C1A N1A C5A C4A -1.6(2)
Cr1A N1A C5A C4A 178.42(13)
C3A C4A C5A N1A 0.4(3)
C10A N2A C6A C7A -0.3(3)
Cr1A N2A C6A C7A -179.28(17)
N2A C6A C7A C8A -0.4(4)
C6A C7A C8A C9A 0.7(3)
C7A C8A C9A C10A -0.4(3)
C6A N2A C10A C9A 0.6(3)
Cr1A N2A C10A C9A 179.61(16)
C8A C9A C10A N2A -0.2(3)
C5B N1B C1B C2B 0.2(3)
Cr2B N1B C1B C2B 178.31(14)
N1B C1B C2B C3B 0.9(3)
C1B C2B C3B C4B -0.9(3)
C2B C3B C4B C5B -0.1(3)
C1B N1B C5B C4B -1.3(3)
Cr2B N1B C5B C4B -179.40(15)
C3B C4B C5B N1B 1.3(3)
C10B N2B C6B C7B 0.2(3)
Cr2B N2B C6B C7B -174.36(13)
N2B C6B C7B C8B 0.9(3)
C6B C7B C8B C9B -1.1(3)
C7B C8B C9B C10B 0.1(3)
C6B N2B C10B C9B -1.3(2)
Cr2B N2B C10B C9B 173.40(13)
C8B C9B C10B N2B 1.1(3)
C5C N1C C1C C2C 1.2(3)
Zn1C N1C C1C C2C -175.74(14)
Zn2C N1C C1C C2C -175.74(14)
N1C C1C C2C C3C -0.9(3)
C1C C2C C3C C4C 0.0(3)
C2C C3C C4C C5C 0.4(4)
C1C N1C C5C C4C -0.7(3)
Zn1C N1C C5C C4C 176.14(17)
Zn2C N1C C5C C4C 176.14(17)
C3C C4C C5C N1C -0.1(4)
