#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:47:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/22/7702239.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_7702239
loop_
_publ_author_name
'Fraser, Hector W. L.'
'Nichol, Gary S.'
'Baldansuren, Amgalanbaatar'
'McInnes, Eric J. L.'
'Brechin, Euan K.'
_publ_section_title
;
 Cages on a plane: a structural matrix for molecular 'sheets'.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15530
_journal_page_last               15537
_journal_paper_doi               10.1039/c8dt03793k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C72 H72 Cr2 Fe5 N12 O12, 4(Cl1 O4), 9 C H4 O'
_chemical_formula_sum            'C81 H108 Cl4 Cr2 Fe5 N12 O37'
_chemical_formula_weight         2366.84
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-12-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.6087(3)
_cell_length_b                   14.6087(3)
_cell_length_c                   37.9381(19)
_cell_measurement_reflns_used    7747
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      73.0590
_cell_measurement_theta_min      4.1670
_cell_volume                     7011.8(4)
_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 1.0000
_diffrn_measured_fraction_theta_max 0.9900
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00  -2.00   1.00   15.00    --  -43.17 125.00  30.00   94
  2  ω    -96.00  -2.00   1.00   15.00    --  -43.17 125.00 120.00   94
  3  ω   -116.00 -21.00   1.00   15.00    --  -43.17 -38.00  30.00   95
  4  ω   -116.00 -21.00   1.00   15.00    --  -43.17 -38.00 -60.00   95
  5  ω      1.00  83.00   1.00   15.00    --   43.17 -99.00 -90.00   82
  6  ω     30.00 109.00   1.00   25.00    --  111.00 -94.00-120.00   79
  7  ω     87.00 178.00   1.00   25.00    --  111.00  45.00 -60.00   91
  8  ω     41.00 139.00   1.00   25.00    --  111.00 -61.00   0.00   98
  9  ω     38.00 118.00   1.00   25.00    --  111.00-118.00 141.00   80
 10  ω     37.00 142.00   1.00   25.00    --  111.00 -77.00-120.00  105
 11  ω     36.00 135.00   1.00   25.00    --  111.00 -30.00 -30.00   99
 12  ω     39.00 121.00   1.00   25.00    --  111.00-125.00  30.00   82
 13  ω     87.00 178.00   1.00   25.00    --  111.00  45.00 -30.00   91
 14  ω     40.00 135.00   1.00   25.00    --  111.00 -45.00  90.00   95
 15  ω     41.00 139.00   1.00   25.00    --  111.00 -61.00-150.00   98
 16  ω     30.00 109.00   1.00   25.00    --  111.00 -94.00   0.00   79
 17  ω     87.00 178.00   1.00   25.00    --  111.00  30.00 -90.00   91
 18  ω     30.00 109.00   1.00   25.00    --  111.00 -94.00  30.00   79
 19  ω     39.00 121.00   1.00   25.00    --  111.00-125.00-150.00   82
 20  ω     87.00 178.00   1.00   25.00    --  111.00  45.00   0.00   91
 21  ω     39.00 121.00   1.00   25.00    --  111.00-125.00 120.00   82
 22  ω     84.00 116.00   1.00   25.00    --  111.00-125.00   0.00   32
 23  ω     45.00 120.00   1.00   25.00    --  111.00-125.00-180.00   75
 24  ω     47.00 121.00   1.00   25.00    --  111.00-125.00-120.00   74
 25  ω    108.00 171.00   1.00   25.00    --  111.00  15.00  60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052394000
_diffrn_orient_matrix_UB_12      0.0192787000
_diffrn_orient_matrix_UB_13      -0.0400609000
_diffrn_orient_matrix_UB_21      0.0822667000
_diffrn_orient_matrix_UB_22      -0.0360845000
_diffrn_orient_matrix_UB_23      -0.0035575000
_diffrn_orient_matrix_UB_31      -0.0896489000
_diffrn_orient_matrix_UB_32      -0.1146778000
_diffrn_orient_matrix_UB_33      -0.0055940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            32839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.728
_diffrn_reflns_theta_min         3.495
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.765
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43h (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       plate
_exptl_crystal_F_000             3660
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by hydrothermal bomb'
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.033
_platon_squeeze_details          '9 MeOH per wheel'
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0712
_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)+(0.1458P)²+13.1062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2673
_reflns_number_total             3272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03793k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        7011.8(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7702239
_chemical_oxdiff_formula         'C30 H30 N10 O10 Cr2 Fe5 Cl2'
_chemical_oxdiff_usercomment     '@ 120 K 788o '
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Fe1, Cr1}
3. Restrained distances
 O4-O3 \\sim O5-O6
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O4 \\sim Cl1-O3A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1-O4 \\sim Cl1-O3A \\sim Cl1-O4A
 with sigma of 0.02
 O4A-O3A \\sim O3-O4
 with sigma of 0.02
 Cl2-O5 \\sim Cl2-O6
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Cr1)
5. Rigid body (RIGU) restrains
 Cl2, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O3A, O4, O3, O4A
 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(O4A)=0.3333*(1-FVAR(2))
 Sof(O4)=0.33333*FVAR(2)
 Sof(O3)=FVAR(1)
 Fixed Sof: Fe1(0.66667) 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     2016/6
_olex2_date_sample_data_collection 2016-11-24
_olex2_date_sample_submission    2016-11-21
_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 788o
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.009
_oxdiff_exptl_absorpt_empirical_full_min 0.575
_platon_squeeze_void_probe_radius 1.20
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
Fe1 Fe 0.57523(5) 0.72878(5) 0.17034(2) 0.0421(3) Uani 0.6667 1 d . . . A 1
Fe2 Fe 0.333333 0.666667 0.166667 0.0375(3) Uani 1 6 d S T P A .
Cr1 Cr 0.57523(5) 0.72878(5) 0.17034(2) 0.0421(3) Uani 0.3333 1 d . . . A 2
O1 O 0.4742(2) 0.7703(2) 0.19441(9) 0.0462(7) Uani 1 1 d . . . . .
O2 O 0.5248(2) 0.5854(2) 0.18936(9) 0.0472(7) Uani 1 1 d . . . . .
N1 N 0.6617(3) 0.8044(3) 0.21514(12) 0.0534(9) Uani 1 1 d . . . . .
N2 N 0.4057(3) 0.3830(3) 0.19806(11) 0.0494(8) Uani 1 1 d . . . . .
C1 C 0.7622(4) 0.8368(4) 0.22166(17) 0.0653(13) Uani 1 1 d . . . . .
H1 H 0.802946 0.828651 0.203718 0.078 Uiso 1 1 calc R . . . .
C2 C 0.8107(5) 0.8816(5) 0.2529(2) 0.0820(19) Uani 1 1 d . . . . .
H2 H 0.883338 0.904141 0.256409 0.098 Uiso 1 1 calc R . . . .
C3 C 0.7520(5) 0.8935(6) 0.2796(2) 0.0873(19) Uani 1 1 d . . . . .
H3 H 0.783132 0.922052 0.301846 0.105 Uiso 1 1 calc R . . . .
C4 C 0.6476(5) 0.8629(5) 0.27304(16) 0.0736(15) Uani 1 1 d . . . . .
H4 H 0.606336 0.871944 0.290546 0.088 Uiso 1 1 calc R . . . .
C5 C 0.6037(4) 0.8190(4) 0.24083(13) 0.0555(11) Uani 1 1 d . . . . .
C6 C 0.4891(4) 0.7815(4) 0.23177(13) 0.0539(11) Uani 1 1 d . . . . .
H6A H 0.442784 0.712795 0.243362 0.065 Uiso 1 1 calc R . . . .
H6B H 0.469456 0.833193 0.240581 0.065 Uiso 1 1 calc R . . . .
C7 C 0.3367(4) 0.2789(3) 0.20151(16) 0.0609(13) Uani 1 1 d . . . . .
H7 H 0.279162 0.246124 0.185476 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3461(5) 0.2183(4) 0.22726(19) 0.0775(18) Uani 1 1 d . . . . .
H8 H 0.295369 0.145281 0.229158 0.093 Uiso 1 1 calc R . . . .
C9 C 0.4299(6) 0.2645(5) 0.2503(2) 0.0840(19) Uani 1 1 d . . . . .
H9 H 0.437694 0.223600 0.268291 0.101 Uiso 1 1 calc R . . . .
C10 C 0.5021(5) 0.3703(5) 0.24711(18) 0.0741(15) Uani 1 1 d . . . . .
H10 H 0.561363 0.403444 0.262440 0.089 Uiso 1 1 calc R . . . .
C11 C 0.4866(4) 0.4281(4) 0.22084(14) 0.0544(11) Uani 1 1 d . . . . .
C12 C 0.5619(4) 0.5447(4) 0.21584(14) 0.0569(12) Uani 1 1 d . . . . .
H12A H 0.569193 0.582373 0.238267 0.068 Uiso 1 1 calc R . . . .
H12B H 0.632496 0.556254 0.209204 0.068 Uiso 1 1 calc R . . . .
Cl1 Cl 0.666667 0.333333 0.17044(8) 0.0728(6) Uani 1 3 d DS TU P . .
O3 O 0.6965(11) 0.4365(6) 0.1620(3) 0.077(3) Uani 0.70(2) 1 d D U . B 1
O3A O 0.694(3) 0.4375(15) 0.1793(7) 0.105(10) Uani 0.30(2) 1 d D U . B 2
O4 O 0.666667 0.333333 0.2100(3) 0.128(6) Uani 0.70(2) 3 d DS TU P B 1
O4A O 0.666667 0.333333 0.1317(4) 0.20(2) Uani 0.30(2) 3 d DS TU P B 2
Cl2 Cl 1.000000 1.000000 0.34507(7) 0.0868(8) Uani 1 3 d DS TU P . .
O5 O 1.000000 1.000000 0.30806(19) 0.095(2) Uani 1 3 d DS TU P C .
O6 O 0.9200(8) 1.0194(10) 0.3584(2) 0.203(5) Uani 1 1 d D U . C 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
-4 -5 -4 0.0396
8 -8 4 0.0740
-8 8 -4 0.0531
-1 8 1 0.0457
8 1 6 0.0502
0 0 1 0.0167
0 0 -1 0.0167
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 Fe1 O1 82.90(16) . 14_455
O1 Fe1 N1 79.38(14) . .
O1 Fe1 N2 157.77(14) . 15
O2 Fe1 O1 76.23(12) . 14_455
O2 Fe1 O1 78.35(12) 15 .
O2 Fe1 O1 93.00(12) 15 14_455
O2 Fe1 O1 101.96(13) . .
O2 Fe1 O2 169.03(11) . 15
O2 Fe1 N1 96.79(14) 15 .
O2 Fe1 N1 94.03(14) . .
O2 Fe1 N2 79.42(14) 15 15
O2 Fe1 N2 99.83(14) . 15
N1 Fe1 O1 157.55(14) . 14_455
N1 Fe1 N2 103.47(15) . 15
N2 Fe1 O1 98.16(13) 15 14_455
O1 Fe2 O1 180.0 3_565 15
O1 Fe2 O1 82.40(11) 2_665 15
O1 Fe2 O1 82.40(11) . 15
O1 Fe2 O1 180.00(15) . 13_565
O1 Fe2 O1 82.40(11) 3_565 13_565
O1 Fe2 O1 97.60(11) 15 14_455
O1 Fe2 O1 82.40(11) 3_565 14_455
O1 Fe2 O1 82.40(11) 2_665 13_565
O1 Fe2 O1 97.61(11) 13_565 14_455
O1 Fe2 O1 97.60(11) 2_665 3_565
O1 Fe2 O1 97.60(11) . 3_565
O1 Fe2 O1 180.0 2_665 14_455
O1 Fe2 O1 97.60(11) 2_665 .
O1 Fe2 O1 82.40(11) . 14_455
O1 Fe2 O1 97.60(11) 15 13_565
O1 Cr1 O1 82.90(16) . 14_455
O1 Cr1 N1 79.38(14) . .
O1 Cr1 N2 157.77(14) . 15
O2 Cr1 O1 76.23(12) . 14_455
O2 Cr1 O1 78.35(12) 15 .
O2 Cr1 O1 93.00(12) 15 14_455
O2 Cr1 O1 101.96(13) . .
O2 Cr1 O2 169.03(11) . 15
O2 Cr1 N1 96.79(14) 15 .
O2 Cr1 N1 94.03(14) . .
O2 Cr1 N2 79.42(14) 15 15
O2 Cr1 N2 99.83(14) . 15
N1 Cr1 O1 157.55(14) . 14_455
N1 Cr1 N2 103.47(15) . 15
N2 Cr1 O1 98.16(13) 15 14_455
Fe1 O1 Fe1 97.92(12) . 15
Fe1 O1 Fe2 98.69(13) . .
Fe2 O1 Fe1 95.80(12) . 15
Cr1 O1 Fe2 98.69(13) . .
C6 O1 Fe1 112.4(3) . .
C6 O1 Fe1 119.0(3) . 15
C6 O1 Fe2 127.5(2) . .
C6 O1 Cr1 112.4(3) . .
Fe1 O2 Fe1 107.48(15) . 14_455
Cr1 O2 Fe1 107.48(15) . 14_455
C12 O2 Fe1 133.7(3) . .
C12 O2 Fe1 118.8(3) . 14_455
C12 O2 Cr1 133.7(3) . .
C1 N1 Fe1 128.0(4) . .
C1 N1 Cr1 128.0(4) . .
C1 N1 C5 118.2(5) . .
C5 N1 Fe1 113.9(3) . .
C5 N1 Cr1 113.9(3) . .
C7 N2 Fe1 126.9(4) . 14_455
C11 N2 Fe1 114.9(3) . 14_455
C11 N2 C7 118.1(4) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(6) . .
C2 C1 H1 118.3 . .
C1 C2 H2 120.5 . .
C1 C2 C3 119.1(6) . .
C3 C2 H2 120.5 . .
C2 C3 H3 120.7 . .
C4 C3 C2 118.5(6) . .
C4 C3 H3 120.7 . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.5(6) . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.3(5) . .
N1 C5 C6 115.9(4) . .
C4 C5 C6 122.7(5) . .
O1 C6 C5 110.0(4) . .
O1 C6 H6A 109.7 . .
O1 C6 H6B 109.7 . .
C5 C6 H6A 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
N2 C7 H7 118.7 . .
N2 C7 C8 122.5(6) . .
C8 C7 H7 118.7 . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.3(5) . .
C9 C8 H8 120.4 . .
C8 C9 H9 120.3 . .
C10 C9 C8 119.3(6) . .
C10 C9 H9 120.3 . .
C9 C10 H10 120.7 . .
C9 C10 C11 118.6(6) . .
C11 C10 H10 120.7 . .
N2 C11 C10 122.2(5) . .
N2 C11 C12 116.1(4) . .
C10 C11 C12 121.7(5) . .
O2 C12 C11 110.5(4) . .
O2 C12 H12A 109.6 . .
O2 C12 H12B 109.6 . .
C11 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
O3 Cl1 O3 114.8(4) 3_665 .
O3 Cl1 O3 114.8(4) 2_655 .
O3 Cl1 O3 114.8(4) 3_665 2_655
O3 Cl1 O3A 121(2) 3_665 2_655
O3 Cl1 O3A 27.2(12) 2_655 2_655
O3 Cl1 O3A 121(2) . 3_665
O3 Cl1 O3A 123(2) 2_655 3_665
O3 Cl1 O3A 27.2(12) 3_665 3_665
O3 Cl1 O3A 123(2) . 2_655
O3 Cl1 O4 103.3(5) 3_665 .
O3 Cl1 O4 103.3(5) . .
O3 Cl1 O4 103.3(5) 2_655 .
O3A Cl1 O3A 114.5(9) 3_665 .
O3A Cl1 O3A 114.5(9) 3_665 2_655
O3A Cl1 O3A 114.5(9) 2_655 .
O3A Cl1 O4A 103.8(12) 3_665 .
O3A Cl1 O4A 103.9(12) . .
O3A Cl1 O4A 103.8(12) 2_655 .
O5 Cl2 O6 110.7(4) . .
O5 Cl2 O6 110.7(4) . 3_675
O5 Cl2 O6 110.7(4) . 2_765
O6 Cl2 O6 108.2(4) 2_765 .
O6 Cl2 O6 108.2(4) 3_675 2_765
O6 Cl2 O6 108.2(4) 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.068(3) .
Fe1 O1 2.162(3) 14_455
Fe1 O2 1.976(3) .
Fe1 O2 1.981(3) 15
Fe1 N1 2.076(4) .
Fe1 N2 2.079(4) 15
Fe2 O1 2.126(3) 2_665
Fe2 O1 2.126(3) 3_565
Fe2 O1 2.126(3) 13_565
Fe2 O1 2.126(3) .
Fe2 O1 2.126(3) 14_455
Fe2 O1 2.126(3) 15
Cr1 O1 2.162(3) 14_455
Cr1 O1 2.068(3) .
Cr1 O2 1.976(3) .
Cr1 O2 1.981(3) 15
Cr1 N1 2.076(4) .
Cr1 N2 2.079(4) 15
O1 C6 1.431(6) .
O2 C12 1.407(5) .
N1 C1 1.322(6) .
N1 C5 1.376(7) .
N2 C7 1.348(6) .
N2 C11 1.341(6) .
C1 H1 0.9500 .
C1 C2 1.369(9) .
C2 H2 0.9500 .
C2 C3 1.392(10) .
C3 H3 0.9500 .
C3 C4 1.381(9) .
C4 H4 0.9500 .
C4 C5 1.380(7) .
C5 C6 1.518(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.370(9) .
C8 H8 0.9500 .
C8 C9 1.376(10) .
C9 H9 0.9500 .
C9 C10 1.374(9) .
C10 H10 0.9500 .
C10 C11 1.396(7) .
C11 C12 1.507(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
Cl1 O3 1.381(7) 3_665
Cl1 O3 1.381(7) .
Cl1 O3 1.381(7) 2_655
Cl1 O3A 1.406(13) 3_665
Cl1 O3A 1.406(13) .
Cl1 O3A 1.406(13) 2_655
Cl1 O4 1.501(11) .
Cl1 O4A 1.468(15) .
Cl2 O5 1.404(7) .
Cl2 O6 1.426(7) 3_675
Cl2 O6 1.426(7) .
Cl2 O6 1.426(7) 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
Fe1 O1 C6 C5 -82.6(4) 15
Fe1 O1 C6 C5 30.9(4) .
Fe1 O2 C12 C11 -4.3(6) 14_455
Fe1 O2 C12 C11 176.2(3) .
Fe1 N1 C1 C2 -176.7(4) .
Fe1 N1 C5 C4 176.5(4) .
Fe1 N1 C5 C6 -2.1(5) .
Fe1 N2 C7 C8 -175.0(4) 14_455
Fe1 N2 C11 C10 177.1(4) 14_455
Fe1 N2 C11 C12 -4.5(6) 14_455
Fe2 O1 C6 C5 152.5(3) .
Cr1 O1 C6 C5 30.9(4) .
Cr1 O2 C12 C11 176.2(3) .
Cr1 N1 C1 C2 -176.7(4) .
Cr1 N1 C5 C4 176.5(4) .
Cr1 N1 C5 C6 -2.1(5) .
N1 C1 C2 C3 0.4(9) .
N1 C5 C6 O1 -19.0(6) .
N2 C7 C8 C9 -0.9(9) .
N2 C11 C12 O2 5.7(6) .
C1 N1 C5 C4 -2.2(7) .
C1 N1 C5 C6 179.3(4) .
C1 C2 C3 C4 -2.2(10) .
C2 C3 C4 C5 1.7(10) .
C3 C4 C5 N1 0.5(9) .
C3 C4 C5 C6 178.9(6) .
C4 C5 C6 O1 162.5(5) .
C5 N1 C1 C2 1.7(8) .
C7 N2 C11 C10 1.5(7) .
C7 N2 C11 C12 179.8(4) .
C7 C8 C9 C10 0.2(10) .
C8 C9 C10 C11 1.3(10) .
C9 C10 C11 N2 -2.2(9) .
C9 C10 C11 C12 179.5(6) .
C10 C11 C12 O2 -176.0(5) .
C11 N2 C7 C8 0.1(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 472 151 ' '
2 -0.333 0.333 0.333 477 152 ' '
3 0.333 0.667 0.667 474 152 ' '
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
-4.0018 -5.0020 -3.9978 0.0428 -0.1345 0.9547
7.9955 -8.0021 4.0015 -0.2727 0.9323 0.1785
-7.9955 8.0021 -4.0015 0.2727 -0.9323 -0.1785
-0.9962 8.0026 0.9975 0.1091 -0.3743 -0.8340
7.9996 1.0010 5.9985 -0.1791 0.6006 -0.8655
0.0001 0.0001 0.9998 -0.0401 -0.0036 -0.0056
-0.0001 -0.0001 -0.9998 0.0401 0.0036 0.0056
