#------------------------------------------------------------------------------
#$Date: 2018-03-16 05:50:18 +0200 (Fri, 16 Mar 2018) $
#$Revision: 206969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045871.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_7045871
loop_
_publ_author_name
'Fraser, Hector'
'Nichol, Gary Stephen'
'Uhrin, Dusan'
'Nielsen, Ulla Gro'
'Evangelisti, Marco'
'Schnack, Jürgen'
'Brechin, Euan K.'
_publ_section_title
;
 Order in disorder: solution and solid-state studies of [MIII2MII5] wheels
 (MIII = Cr, Al; MII = Ni, Zn)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT00685G
_journal_year                    2018
_chemical_formula_moiety
'C72 H72 Cr2 N12 O12 Zn5, 5.91(Cl0.68 O2.71), 9 C H4 O'
_chemical_formula_sum            'C81 H108 Cl4 Cr2 N12 O37 Zn5'
_chemical_formula_weight         2414.44
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_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     dual
_audit_creation_date             2016-09-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-01-24 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.5920(3)
_cell_length_b                   14.5920(3)
_cell_length_c                   37.7623(14)
_cell_measurement_reflns_used    12927
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      3.3900
_cell_volume                     6963.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  33.00   1.00   20.00    --   -7.39 -99.00-120.00   53
  2  ω    -20.00  33.00   1.00   20.00    --   -7.39 -99.00 -30.00   53
  3  ω    -80.00  15.00   1.00   20.00    --   -7.39 -38.00-120.00   95
  4  ω    -20.00  49.00   1.00   20.00    --    8.80 -99.00  30.00   69
  5  ω    -64.00  -1.00   1.00   20.00    --    8.80 -38.00   0.00   63
  6  ω     -1.00  48.00   1.00   20.00    --    8.80 -99.00  90.00   49
  7  ω    -14.00  77.00   1.00   20.00    --    8.80  38.00 -60.00   91
  8  ω    -36.00  -9.00   1.00   20.00    --    8.80 -77.00  90.00   27
  9  ω     -6.00  79.00   1.00   20.00    --    8.80  19.00-150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064305000
_diffrn_orient_matrix_UB_12      -0.0194777000
_diffrn_orient_matrix_UB_13      0.0175729000
_diffrn_orient_matrix_UB_21      -0.0519410000
_diffrn_orient_matrix_UB_22      -0.0075657000
_diffrn_orient_matrix_UB_23      0.0004157000
_diffrn_orient_matrix_UB_31      -0.0202680000
_diffrn_orient_matrix_UB_32      -0.0520727000
_diffrn_orient_matrix_UB_33      -0.0066330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            35087
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0701 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8441.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       plate
_exptl_crystal_F_000             3720
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by hydrothermal bomb'
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0660
_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)+(0.0247P)²+127.7921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2599
_reflns_number_total             2846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00685g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        6963.4(4)
_cod_database_code               7045871
_chemical_oxdiff_formula         'C30 H30 N10 O10 Zn Cl Cr'
_chemical_oxdiff_usercomment     '@ 120 K 713o'
_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   0.848
_shelx_estimated_absorpt_t_min   0.610
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Cr1, Zn1}
3. Restrained distances
 Cl1-O4 \\sim Cl1-O3 \\sim Cl1A-O3A \\sim Cl1A-O4A \\sim Cl2-O5 \\sim Cl2-O6
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cr1) = Uanis(Zn1)
5. Rigid body (RIGU) restrains
 Cl1A, O3A, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3A)=1-FVAR(1)
 Sof(Cl1A)=Sof(O4A)=0.33333*(1-FVAR(2))
 Sof(Cl1)=Sof(O4)=0.33333*FVAR(2)
 Sof(O3)=FVAR(1)
 Fixed Sof: Zn1(0.66666) Cr1(0.3333)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-09-20
_olex2_date_sample_submission    2016-09-20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 713o
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.158
_oxdiff_exptl_absorpt_empirical_full_min 0.886
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57745(5) 0.73127(5) 0.17051(2) 0.0247(2) Uani 0.6667 1 d . . . A 2
Zn2 Zn 0.3333 0.6667 0.1667 0.0168(3) Uani 1 6 d S T P A .
Cr1 Cr 0.57745(5) 0.73127(5) 0.17051(2) 0.0247(2) Uani 0.3333 1 d . . . A 1
O1 O 0.4721(3) 0.7702(3) 0.19442(9) 0.0240(8) Uani 1 1 d . . . . .
O2 O 0.5247(2) 0.5883(3) 0.18953(10) 0.0256(8) Uani 1 1 d . U . . .
N1 N 0.6606(3) 0.8062(3) 0.21537(13) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.4050(3) 0.3833(3) 0.19776(12) 0.0254(10) Uani 1 1 d . . . . .
C1 C 0.7615(5) 0.8383(4) 0.22180(18) 0.0381(14) Uani 1 1 d . . . . .
H1 H 0.8029 0.8316 0.2037 0.046 Uiso 1 1 calc R . . . .
C2 C 0.8089(5) 0.8816(5) 0.2541(2) 0.0509(18) Uani 1 1 d . . . . .
H2 H 0.8813 0.9037 0.2581 0.061 Uiso 1 1 calc R . . . .
C3 C 0.7488(6) 0.8917(6) 0.2802(2) 0.0525(18) Uani 1 1 d . . . . .
H3 H 0.7792 0.9198 0.3026 0.063 Uiso 1 1 calc R . . . .
C4 C 0.6440(5) 0.8610(5) 0.27363(17) 0.0427(15) Uani 1 1 d . . . . .
H4 H 0.6018 0.8685 0.2913 0.051 Uiso 1 1 calc R . . . .
C5 C 0.6020(4) 0.8190(4) 0.24071(15) 0.0289(12) Uani 1 1 d . . . . .
C6 C 0.4880(4) 0.7823(4) 0.23167(14) 0.0280(12) Uani 1 1 d . . . . .
H6A H 0.4414 0.7140 0.2435 0.034 Uiso 1 1 calc R . . . .
H6B H 0.4691 0.8347 0.2404 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3363(5) 0.2794(4) 0.20028(17) 0.0371(14) Uani 1 1 d . . . . .
H7 H 0.2802 0.2473 0.1836 0.045 Uiso 1 1 calc R . . . .
C8 C 0.3443(6) 0.2181(5) 0.2262(2) 0.0484(18) Uani 1 1 d . . . . .
H8 H 0.2934 0.1449 0.2279 0.058 Uiso 1 1 calc R . . . .
C9 C 0.4267(7) 0.2637(6) 0.2498(2) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.4341 0.2220 0.2676 0.071 Uiso 1 1 calc R . . . .
C10 C 0.4986(6) 0.3700(5) 0.24753(19) 0.0486(17) Uani 1 1 d . . . . .
H10 H 0.5562 0.4031 0.2636 0.058 Uiso 1 1 calc R . . . .
C11 C 0.4845(5) 0.4278(4) 0.22094(16) 0.0326(13) Uani 1 1 d . . . . .
C12 C 0.5600(4) 0.5459(4) 0.21683(16) 0.0327(13) Uani 1 1 d . U . . .
H12A H 0.5644 0.5821 0.2395 0.039 Uiso 1 1 calc R . . . .
H12B H 0.6316 0.5587 0.2110 0.039 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6667 0.3333 0.1742(2) 0.0342(18) Uani 0.677(19) 3 d DS TU P B 1
Cl1A Cl 0.6667 0.3333 0.1638(5) 0.042(5) Uani 0.323(19) 3 d DS TU P B 2
O3 O 0.6989(12) 0.4372(7) 0.1617(3) 0.049(3) Uani 0.677(19) 1 d D U . B 1
O3A O 0.695(3) 0.4364(15) 0.1762(7) 0.059(7) Uani 0.323(19) 1 d D U . B 2
O4 O 0.6667 0.3333 0.2122(3) 0.082(5) Uani 0.677(19) 3 d DS TU P B 1
O4A O 0.6667 0.3333 0.1261(6) 0.095(11) Uani 0.323(19) 3 d DS TU P B 2
Cl2 Cl 1.0000 1.0000 0.34511(7) 0.0544(8) Uani 1 3 d DS TU P . .
O5 O 1.0000 1.0000 0.3078(2) 0.064(2) Uani 1 3 d DS TU P . .
O6 O 0.9717(7) 0.8980(5) 0.35825(18) 0.107(3) Uani 1 1 d D 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 2 -9 0.0700
0 -17 -19 0.0758
17 -18 -10 0.0896
18 0 10 0.1012
-3 18 19 0.1001
1 -1 -53 0.0088
-1 -1 53 0.0239
-17 18 10 0.0882
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 O1 81.01(18) . 14_455
O2 Zn1 O1 91.18(14) 15 14_455
O2 Zn1 O1 100.36(14) . .
O2 Zn1 O1 77.67(14) 15 .
O2 Zn1 O1 75.68(14) . 14_455
O2 Zn1 O2 166.85(14) . 15
O2 Zn1 N1 94.43(16) . .
O2 Zn1 N1 97.95(16) 15 .
O2 Zn1 N2 81.30(16) 15 15
O2 Zn1 N2 99.73(16) . 15
N1 Zn1 O1 156.17(16) . 14_455
N1 Zn1 O1 79.53(16) . .
N2 Zn1 O1 97.88(15) 15 14_455
N2 Zn1 O1 158.91(16) 15 .
N2 Zn1 N1 105.22(18) 15 .
O1 Zn2 O1 180.0 2_665 14_455
O1 Zn2 O1 82.68(12) . 14_455
O1 Zn2 O1 97.32(12) 13_565 14_455
O1 Zn2 O1 82.68(12) 3_565 14_455
O1 Zn2 O1 180.0 3_565 15
O1 Zn2 O1 97.32(12) 15 14_455
O1 Zn2 O1 82.68(12) 2_665 15
O1 Zn2 O1 97.32(12) 2_665 .
O1 Zn2 O1 82.68(12) . 15
O1 Zn2 O1 180.0 . 13_565
O1 Zn2 O1 82.68(12) 2_665 13_565
O1 Zn2 O1 97.32(12) 2_665 3_565
O1 Zn2 O1 97.32(12) . 3_565
O1 Zn2 O1 97.32(12) 15 13_565
O1 Zn2 O1 82.68(12) 3_565 13_565
O1 Cr1 O1 81.01(18) . 14_455
O2 Cr1 O1 77.67(14) 15 .
O2 Cr1 O1 75.68(14) . 14_455
O2 Cr1 O1 100.36(14) . .
O2 Cr1 O1 91.18(14) 15 14_455
O2 Cr1 O2 166.85(14) . 15
O2 Cr1 N1 97.95(16) 15 .
O2 Cr1 N1 94.43(16) . .
O2 Cr1 N2 99.73(16) . 15
O2 Cr1 N2 81.30(16) 15 15
N1 Cr1 O1 79.53(16) . .
N1 Cr1 O1 156.17(16) . 14_455
N2 Cr1 O1 158.91(16) 15 .
N2 Cr1 O1 97.88(15) 15 14_455
N2 Cr1 N1 105.22(18) 15 .
Zn1 O1 Zn1 97.31(13) . 15
Zn1 O1 Zn2 99.45(14) . .
Zn2 O1 Zn1 96.61(14) . 15
Zn2 O1 Cr1 96.61(14) . 15
Cr1 O1 Zn2 99.45(14) . .
Cr1 O1 Cr1 97.31(13) . 15
C6 O1 Zn1 111.3(3) . .
C6 O1 Zn1 118.2(3) . 15
C6 O1 Zn2 128.4(3) . .
C6 O1 Cr1 111.3(3) . .
C6 O1 Cr1 118.2(3) . 15
Zn1 O2 Zn1 109.31(17) . 14_455
Cr1 O2 Cr1 109.31(17) . 14_455
C12 O2 Zn1 133.7(3) . .
C12 O2 Zn1 116.9(3) . 14_455
C12 O2 Cr1 116.9(3) . 14_455
C12 O2 Cr1 133.7(3) . .
C1 N1 Zn1 126.6(4) . .
C1 N1 Cr1 126.6(4) . .
C1 N1 C5 119.1(5) . .
C5 N1 Zn1 114.2(3) . .
C5 N1 Cr1 114.2(3) . .
C7 N2 Zn1 126.6(4) . 14_455
C7 N2 Cr1 126.6(4) . 14_455
C11 N2 Zn1 114.5(3) . 14_455
C11 N2 Cr1 114.5(3) . 14_455
C11 N2 C7 118.8(5) . .
N1 C1 H1 118.9 . .
N1 C1 C2 122.3(6) . .
C2 C1 H1 118.9 . .
C1 C2 H2 120.7 . .
C3 C2 C1 118.6(6) . .
C3 C2 H2 120.7 . .
C2 C3 H3 120.0 . .
C2 C3 C4 119.9(6) . .
C4 C3 H3 120.0 . .
C3 C4 H4 120.8 . .
C3 C4 C5 118.4(6) . .
C5 C4 H4 120.8 . .
N1 C5 C4 121.6(5) . .
N1 C5 C6 116.8(5) . .
C4 C5 C6 121.6(5) . .
O1 C6 C5 110.5(4) . .
O1 C6 H6A 109.5 . .
O1 C6 H6B 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
N2 C7 H7 119.0 . .
N2 C7 C8 122.0(6) . .
C8 C7 H7 119.0 . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.2(6) . .
C9 C8 H8 120.4 . .
C8 C9 H9 120.1 . .
C8 C9 C10 119.8(6) . .
C10 C9 H9 120.1 . .
C9 C10 H10 121.0 . .
C9 C10 C11 118.0(7) . .
C11 C10 H10 121.0 . .
N2 C11 C10 122.3(6) . .
N2 C11 C12 116.5(5) . .
C10 C11 C12 121.2(6) . .
O2 C12 C11 110.6(4) . .
O2 C12 H12A 109.5 . .
O2 C12 H12B 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
O3 Cl1 O3 109.6(8) 2_655 .
O3 Cl1 O3 109.6(8) 3_665 2_655
O3 Cl1 O3 109.6(8) 3_665 .
O3 Cl1 O4 109.4(8) 3_665 .
O3 Cl1 O4 109.4(8) 2_655 .
O3 Cl1 O4 109.4(8) . .
O3A Cl1A O3A 109.7(15) . 2_655
O3A Cl1A O3A 109.7(15) 3_665 2_655
O3A Cl1A O3A 109.7(15) 3_665 .
O4A Cl1A O3A 109.2(15) . 2_655
O4A Cl1A O3A 109.2(15) . .
O4A Cl1A O3A 109.2(15) . 3_665
O5 Cl2 O6 110.4(3) . 3_675
O5 Cl2 O6 110.4(3) . .
O5 Cl2 O6 110.4(3) . 2_765
O6 Cl2 O6 108.5(3) 2_765 3_675
O6 Cl2 O6 108.5(3) . 3_675
O6 Cl2 O6 108.5(3) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.092(3) .
Zn1 O1 2.183(4) 14_455
Zn1 O2 1.971(3) 15
Zn1 O2 1.964(3) .
Zn1 N1 2.052(5) .
Zn1 N2 2.051(4) 15
Zn2 O1 2.102(3) .
Zn2 O1 2.102(3) 3_565
Zn2 O1 2.102(3) 2_665
Zn2 O1 2.102(3) 14_455
Zn2 O1 2.102(3) 13_565
Zn2 O1 2.102(3) 15
Cr1 O1 2.183(4) 14_455
Cr1 O1 2.092(3) .
Cr1 O2 1.964(3) .
Cr1 O2 1.971(3) 15
Cr1 N1 2.052(5) .
Cr1 N2 2.051(4) 15
O1 Zn1 2.183(4) 15
O1 Cr1 2.183(4) 15
O1 C6 1.423(6) .
O2 Zn1 1.971(3) 14_455
O2 Cr1 1.971(3) 14_455
O2 C12 1.424(6) .
N1 C1 1.325(7) .
N1 C5 1.356(7) .
N2 Zn1 2.051(4) 14_455
N2 Cr1 2.051(4) 14_455
N2 C7 1.338(7) .
N2 C11 1.334(7) .
C1 H1 0.9500 .
C1 C2 1.389(9) .
C2 H2 0.9500 .
C2 C3 1.373(10) .
C3 H3 0.9500 .
C3 C4 1.384(9) .
C4 H4 0.9500 .
C4 C5 1.386(8) .
C5 C6 1.510(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.371(9) .
C8 H8 0.9500 .
C8 C9 1.372(11) .
C9 H9 0.9500 .
C9 C10 1.374(10) .
C10 H10 0.9500 .
C10 C11 1.391(8) .
C11 C12 1.519(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
Cl1 O3 1.424(8) 3_665
Cl1 O3 1.424(8) 2_655
Cl1 O3 1.424(8) .
Cl1 O4 1.434(12) .
Cl1A O3A 1.423(14) .
Cl1A O3A 1.423(14) 3_665
Cl1A O3A 1.423(14) 2_655
Cl1A O4A 1.422(15) .
Cl2 O5 1.408(8) .
Cl2 O6 1.421(6) 3_675
Cl2 O6 1.421(6) .
Cl2 O6 1.421(6) 2_765
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
Zn1 O1 C6 C5 29.0(5) .
Zn1 O1 C6 C5 -82.4(5) 15
Zn1 O2 C12 C11 178.0(3) .
Zn1 O2 C12 C11 -3.7(6) 14_455
Zn1 N1 C1 C2 -175.2(5) .
Zn1 N1 C5 C4 175.2(4) .
Zn1 N1 C5 C6 -3.1(6) .
Zn1 N2 C7 C8 -175.5(4) 14_455
Zn1 N2 C11 C10 177.1(5) 14_455
Zn1 N2 C11 C12 -3.0(6) 14_455
Zn2 O1 C6 C5 151.3(3) .
Cr1 O1 C6 C5 -82.4(5) 15
Cr1 O1 C6 C5 29.0(5) .
Cr1 O2 C12 C11 178.0(3) .
Cr1 O2 C12 C11 -3.7(6) 14_455
Cr1 N1 C1 C2 -175.2(5) .
Cr1 N1 C5 C4 175.2(4) .
Cr1 N1 C5 C6 -3.1(6) .
Cr1 N2 C7 C8 -175.5(4) 14_455
Cr1 N2 C11 C10 177.1(5) 14_455
Cr1 N2 C11 C12 -3.0(6) 14_455
N1 C1 C2 C3 -0.4(10) .
N1 C5 C6 O1 -17.6(6) .
N2 C7 C8 C9 -1.7(10) .
N2 C11 C12 O2 4.4(7) .
C1 N1 C5 C4 -2.5(8) .
C1 N1 C5 C6 179.1(5) .
C1 C2 C3 C4 -1.3(11) .
C2 C3 C4 C5 0.9(10) .
C3 C4 C5 N1 1.0(9) .
C3 C4 C5 C6 179.2(6) .
C4 C5 C6 O1 164.1(5) .
C5 N1 C1 C2 2.2(8) .
C7 N2 C11 C10 0.2(8) .
C7 N2 C11 C12 -179.9(5) .
C7 C8 C9 C10 1.2(11) .
C8 C9 C10 C11 -0.1(11) .
C9 C10 C11 N2 -0.7(10) .
C9 C10 C11 C12 179.5(6) .
C10 C11 C12 O2 -175.8(5) .
C11 N2 C7 C8 1.0(8) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17.9999 2.0000 -8.9997 -0.0814 0.9161 0.3204
-0.0000 -16.9999 -18.9987 -0.0027 0.1207 1.0112
16.9999 -17.9999 -9.9990 0.0656 -0.7510 0.6591
17.9999 0.0000 9.9996 0.0600 -0.9308 -0.4311
-3.0000 17.9999 18.9986 0.0026 0.0275 -1.0025
1.0000 -1.0000 -52.9956 -0.9182 -0.0664 0.3833
-1.0000 -1.0000 52.9956 0.9572 0.0815 -0.2792
-16.9999 17.9999 9.9990 -0.0656 0.7510 -0.6591
