#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719417.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_7719417
loop_
_publ_author_name
'Kelly, Conor T.'
'Cuza, Emmelyne'
'Pasquetti, Eoin'
'Quinn, Niall'
'Griffin, Michael'
'Nockemann, Peter'
'Müller-Bunz, Helge'
'Bruno-Colmenarez, Julia'
'Felton, Solveig'
'Lada, Zoi G.'
'Morgan, Grace G.'
_publ_section_title
;
 Symmetric and asymmetric ligands for FeIII spin crossover -
 the influence of the C₂ axis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14522
_journal_page_last               14532
_journal_paper_doi               10.1039/d5dt01833a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H22 Br2 Cl2 Fe N4 O2, N O3'
_chemical_formula_sum            'C21 H22 Br2 Cl2 Fe N5 O5'
_chemical_formula_weight         711.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-06-26 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                94.852(3)
_cell_angle_beta                 99.286(2)
_cell_angle_gamma                92.082(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1862(5)
_cell_length_b                   15.0379(6)
_cell_length_c                   16.9381(5)
_cell_measurement_reflns_used    17049
_cell_measurement_temperature    105(5)
_cell_measurement_theta_max      27.9720
_cell_measurement_theta_min      2.1760
_cell_volume                     2548.09(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      105(5)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_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  41.00   1.00   32.50    --   -9.98  44.00  12.00   61
  2  ω    -83.00  12.00   1.00   32.50    --   -9.98 -44.00-139.00   95
  3  ω    -15.00  10.00   1.00   32.50    --   -9.98 -99.00 150.00   25
  4  ω    -32.00  12.00   1.00   32.50    --   -9.98  77.00  60.00   44
  5  ω    -33.00  20.00   1.00   32.50    --   -9.98  77.00-150.00   53
  6  ω     -8.00  26.00   1.00   32.50    --   -9.98 -99.00 -30.00   34
  7  ω    -15.00  49.00   1.00   32.50    --   10.37 -99.00 150.00   64
  8  ω     19.00  83.00   1.00   32.50    --   10.37  44.00  12.00   64
  9  ω    -81.00  14.00   1.00   32.50    --   -9.98 -37.00  30.00   95
 10  ω    -84.00   9.00   1.00   32.50    --   -9.98 -37.00 120.00   93
 11  ω    -77.00 -48.00   1.00   32.50    --   -9.98 142.00 -39.93   29
 12  ω     14.00  76.00   1.00   32.50    --   10.37-140.00  -0.25   62
 13  ω    -29.00  48.00   1.00   32.50    --   10.37 -90.00-152.93   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.161
_diffrn_reflns_theta_min         1.744
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
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            'metallic dark black'
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         12353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0576
_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)+10.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9451
_reflns_number_total             12353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           2-6b_mor1861
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_original_cell_volume        2548.07(17)
_cod_database_code               7719417
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         FeBrCNO
_chemical_oxdiff_usercomment     EoinPasquetti
_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   0.867
_shelx_estimated_absorpt_t_min   0.622
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2)
Uanis(Cl1A) = Uanis(Cl1B)
3. Rigid body (RIGU) restrains
 Cl1A, Cl1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C35(H35A,H35B), C34(H34A,H34B), C33(H33A,H33B),
  C32(H32A,H32B), C31(H31A,H31B), C30(H30A,H30B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C15(H15), C19(H19), C17(H17), C38(H38), C40(H40),
 C36(H36), C28(H28), C26(H26), C24(H24)
;
_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 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.551
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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.05027(6) 0.19663(3) 0.17185(4) 0.03603(13) Uani 1 1 d . . . . .
O2 O 0.7916(3) 0.5249(2) 0.24600(17) 0.0208(7) Uani 1 1 d . . . . .
N1 N 0.7701(4) 0.4120(3) 0.3673(2) 0.0270(9) Uani 1 1 d . . . . .
C4 C 1.2054(5) 0.2934(4) 0.4047(3) 0.0312(5) Uani 1 1 d . . . . .
Br2 Br 0.84678(5) 0.71159(3) 0.33187(3) 0.03001(12) Uani 1 1 d . . . . .
Cl2 Cl 0.74624(14) 0.80184(10) 0.01995(9) 0.0453(4) Uani 1 1 d . . . . .
O1 O 0.8654(3) 0.3218(2) 0.24361(19) 0.0235(7) Uani 1 1 d . . . . .
N2 N 0.5420(4) 0.4585(3) 0.2750(2) 0.0248(9) Uani 1 1 d . . . . .
C3 C 1.1907(5) 0.2496(4) 0.3281(3) 0.0312(5) Uani 1 1 d . . . . .
H3 H 1.259288 0.214399 0.312433 0.037 Uiso 1 1 calc R U . . .
Br4 Br 0.19368(6) 0.61138(4) 0.39132(3) 0.03601(14) Uani 1 1 d . . . . .
Cl4 Cl 0.07338(13) 0.40442(8) 0.10370(8) 0.0321(3) Uani 1 1 d . . . . .
O4 O 0.1662(3) 0.7588(2) 0.27993(18) 0.0225(7) Uani 1 1 d . . . . .
N3 N 0.5780(4) 0.2909(3) 0.2091(3) 0.0246(9) Uani 1 1 d . . . . .
C2 C 1.0747(5) 0.2581(4) 0.2751(3) 0.0312(5) Uani 1 1 d . . . . .
Br3 Br -0.18333(5) 1.01244(3) 0.20750(3) 0.02935(12) Uani 1 1 d . . . . .
Cl3 Cl -0.08145(14) 1.18820(9) 0.51291(8) 0.0355(3) Uani 1 1 d . . . . .
O3 O 0.0899(3) 0.9498(2) 0.26070(18) 0.0216(7) Uani 1 1 d . . . . .
N9 N 0.5311(4) 0.1362(3) 0.3407(3) 0.0258(9) Uani 1 1 d . . . . .
C1 C 0.9715(5) 0.3116(4) 0.2965(3) 0.0312(5) Uani 1 1 d . . . . .
O8 O 0.4606(4) 0.6284(2) 0.2238(2) 0.0347(9) Uani 1 1 d . . . . .
N4 N 0.7175(4) 0.4026(3) 0.1150(2) 0.0252(9) Uani 1 1 d . . . . .
C6 C 0.9896(5) 0.3523(4) 0.3760(3) 0.0312(5) Uani 1 1 d . . . . .
O9 O 0.4178(4) 0.6855(3) 0.1108(2) 0.0448(10) Uani 1 1 d . . . . .
N10 N 0.4328(4) 0.6176(3) 0.1484(2) 0.0274(9) Uani 1 1 d . . . . .
C5 C 1.1082(5) 0.3426(4) 0.4293(3) 0.0312(5) Uani 1 1 d . . . . .
H5 H 1.120176 0.370638 0.482554 0.037 Uiso 1 1 calc R U . . .
O10 O 0.4229(4) 0.5403(3) 0.1142(2) 0.0356(9) Uani 1 1 d . . . . .
N8 N 0.1346(4) 0.8281(2) 0.1320(2) 0.0185(8) Uani 1 1 d . . . . .
C7 C 0.8841(5) 0.3978(4) 0.4073(3) 0.0297(11) Uani 1 1 d . . . . .
H7 H 0.900639 0.419184 0.462621 0.036 Uiso 1 1 calc R U . . .
O7 O 0.5538(4) 0.0727(3) 0.3845(3) 0.0488(11) Uani 1 1 d . . . . .
N5 N 0.3088(4) 0.9179(3) 0.3729(2) 0.0232(9) Uani 1 1 d . . . . .
C8 C 0.6635(6) 0.4490(4) 0.4095(3) 0.0372(13) Uani 1 1 d . . . . .
H8A H 0.704340 0.484705 0.459842 0.045 Uiso 1 1 calc R U . . .
H8B H 0.607561 0.399448 0.423566 0.045 Uiso 1 1 calc R U . . .
O5 O 0.6058(4) 0.2074(2) 0.3616(2) 0.0375(9) Uani 1 1 d . . . . .
N7 N 0.3481(4) 0.9624(3) 0.1934(2) 0.0243(9) Uani 1 1 d . . . . .
C9 C 0.5777(6) 0.5076(4) 0.3553(3) 0.0343(12) Uani 1 1 d . . . . .
H9A H 0.496076 0.521672 0.377732 0.041 Uiso 1 1 calc R U . . .
H9B H 0.627453 0.564463 0.351535 0.041 Uiso 1 1 calc R U . . .
O6 O 0.4451(4) 0.1314(2) 0.2835(2) 0.0370(9) Uani 1 1 d . . . . .
N6 N 0.4276(4) 0.8155(3) 0.2704(2) 0.0250(9) Uani 1 1 d . . . . .
C10 C 0.4326(5) 0.3905(4) 0.2673(3) 0.0304(11) Uani 1 1 d . . . . .
H10A H 0.345917 0.418964 0.259270 0.036 Uiso 1 1 calc R U . . .
H10B H 0.439487 0.359045 0.316720 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4418(5) 0.3249(4) 0.1960(3) 0.0321(12) Uani 1 1 d . . . . .
H11A H 0.374131 0.275067 0.191964 0.039 Uiso 1 1 calc R U . . .
H11B H 0.426392 0.354885 0.145721 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5980(6) 0.2228(3) 0.1455(3) 0.0351(12) Uani 1 1 d . . . . .
H12A H 0.524441 0.176500 0.138970 0.042 Uiso 1 1 calc R U . . .
H12B H 0.681931 0.193676 0.163293 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6041(5) 0.2561(4) 0.0657(3) 0.0385(13) Uani 1 1 d . . . . .
H13A H 0.605239 0.204378 0.025572 0.046 Uiso 1 1 calc R U . . .
H13B H 0.522772 0.288446 0.048866 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7230(6) 0.3165(4) 0.0662(3) 0.0355(13) Uani 1 1 d . . . . .
H14A H 0.803997 0.286414 0.088128 0.043 Uiso 1 1 calc R U . . .
H14B H 0.729581 0.328451 0.010386 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7197(5) 0.4722(3) 0.0765(3) 0.0255(11) Uani 1 1 d . . . . .
H15 H 0.707503 0.462598 0.019581 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7388(4) 0.5636(3) 0.1108(3) 0.0203(9) Uani 1 1 d . . . . .
C21 C 0.7765(4) 0.5853(3) 0.1944(3) 0.0184(9) Uani 1 1 d . . . . .
Fe1 Fe 0.72206(6) 0.40284(4) 0.24022(4) 0.01964(14) Uani 1 1 d . . . . .
C20 C 0.8012(4) 0.6773(3) 0.2205(3) 0.0212(10) Uani 1 1 d . . . . .
Fe2 Fe 0.23198(6) 0.87118(4) 0.25209(4) 0.01836(14) Uani 1 1 d . . . . .
C19 C 0.7947(4) 0.7430(3) 0.1682(3) 0.0235(10) Uani 1 1 d . . . . .
H19 H 0.815472 0.803952 0.187316 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7566(5) 0.7173(3) 0.0861(3) 0.0264(11) Uani 1 1 d . . . . .
C17 C 0.7295(5) 0.6305(3) 0.0577(3) 0.0241(10) Uani 1 1 d . . . . .
H17 H 0.704193 0.614926 0.001653 0.029 Uiso 1 1 calc R U . . .
C39 C 0.0958(4) 0.5105(3) 0.1545(3) 0.0220(10) Uani 1 1 d . . . . .
C38 C 0.0904(4) 0.5856(3) 0.1131(3) 0.0203(9) Uani 1 1 d . . . . .
H38 H 0.069770 0.579571 0.056081 0.024 Uiso 1 1 calc R U . . .
C37 C 0.1152(4) 0.6704(3) 0.1541(3) 0.0195(9) Uani 1 1 d . . . . .
C42 C 0.1451(4) 0.6813(3) 0.2389(3) 0.0187(9) Uani 1 1 d . . . . .
C41 C 0.1479(5) 0.6019(3) 0.2784(3) 0.0217(10) Uani 1 1 d . . . . .
C40 C 0.1231(4) 0.5177(3) 0.2378(3) 0.0220(10) Uani 1 1 d . . . . .
H40 H 0.124710 0.465884 0.266362 0.026 Uiso 1 1 calc R U . . .
C36 C 0.0990(4) 0.7467(3) 0.1068(3) 0.0178(9) Uani 1 1 d . . . . .
H36 H 0.058348 0.735156 0.052103 0.021 Uiso 1 1 calc R U . . .
C35 C 0.0915(5) 0.8959(3) 0.0756(3) 0.0234(10) Uani 1 1 d . . . . .
H35A H 0.029573 0.935445 0.099214 0.028 Uiso 1 1 calc R U . . .
H35B H 0.042574 0.865172 0.024848 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2079(5) 0.9527(3) 0.0572(3) 0.0278(11) Uani 1 1 d . . . . .
H34A H 0.272003 0.912559 0.036509 0.033 Uiso 1 1 calc R U . . .
H34B H 0.174119 0.990601 0.014118 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2806(5) 1.0120(3) 0.1285(3) 0.0283(11) Uani 1 1 d . . . . .
H33A H 0.347672 1.051099 0.110000 0.034 Uiso 1 1 calc R U . . .
H33B H 0.216138 1.050938 0.150283 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4638(5) 0.9153(3) 0.1705(3) 0.0270(11) Uani 1 1 d . . . . .
H32A H 0.527060 0.958035 0.152940 0.032 Uiso 1 1 calc R U . . .
H32B H 0.433803 0.868606 0.125754 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5296(5) 0.8738(4) 0.2438(3) 0.0325(12) Uani 1 1 d . . . . .
H31A H 0.604275 0.838104 0.230573 0.039 Uiso 1 1 calc R U . . .
H31B H 0.565300 0.920906 0.287075 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4587(5) 0.7973(4) 0.3563(3) 0.0336(12) Uani 1 1 d . . . . .
H30A H 0.552964 0.782083 0.369457 0.040 Uiso 1 1 calc R U . . .
H30B H 0.401822 0.745971 0.366144 0.040 Uiso 1 1 calc R U . . .
C29 C 0.4338(5) 0.8793(4) 0.4088(3) 0.0329(12) Uani 1 1 d . . . . .
H29A H 0.426636 0.862943 0.463371 0.040 Uiso 1 1 calc R U . . .
H29B H 0.509071 0.924002 0.413256 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2568(5) 0.9752(3) 0.4181(3) 0.0265(11) Uani 1 1 d . . . . .
H28 H 0.303585 0.989981 0.471083 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1337(5) 1.0193(3) 0.3959(3) 0.0227(10) Uani 1 1 d . . . . .
C26 C 0.0905(5) 1.0766(3) 0.4548(3) 0.0257(10) Uani 1 1 d . . . . .
H26 H 0.144144 1.088021 0.506340 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0290(5) 1.1166(3) 0.4387(3) 0.0288(11) Uani 1 1 d . . . . .
C24 C -0.1111(5) 1.0988(3) 0.3651(3) 0.0247(10) Uani 1 1 d . . . . .
H24 H -0.194217 1.125809 0.354576 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0700(4) 1.0413(3) 0.3073(3) 0.0207(10) Uani 1 1 d . . . . .
C22 C 0.0539(4) 1.0016(3) 0.3192(3) 0.0190(9) Uani 1 1 d . . . . .
Cl1A Cl 1.3559(3) 0.2914(5) 0.4750(3) 0.0503(12) Uani 0.739(13) 1 d . . P A 1
Cl1B Cl 1.3493(10) 0.2516(11) 0.4574(7) 0.0503(12) Uani 0.261(13) 1 d . . P A 2
H7A H 0.382(5) 1.005(3) 0.233(3) 0.020(12) Uiso 1 1 d . . . . .
H2 H 0.518(5) 0.499(3) 0.244(3) 0.016(12) Uiso 1 1 d . . . . .
H3A H 0.586(5) 0.264(4) 0.247(3) 0.027(15) Uiso 1 1 d . . . . .
H6 H 0.423(6) 0.763(4) 0.239(4) 0.05(2) Uiso 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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'
Fe Fe 0.3463 0.8444 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 7 -23 0.0540
-14 6 0 0.0546
14 -6 1 0.0346
-3 -6 23 0.0572
5 19 1 0.0205
-5 -20 0 0.0113
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
_geom_angle_publ_flag
C21 O2 Fe1 131.9(3) . . ?
C7 N1 C8 120.2(4) . . ?
C7 N1 Fe1 125.3(3) . . ?
C8 N1 Fe1 114.1(3) . . ?
C3 C4 Cl1A 121.8(4) . . ?
C3 C4 Cl1B 104.8(6) . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 Cl1A 116.3(5) . . ?
C5 C4 Cl1B 132.2(6) . . ?
C1 O1 Fe1 133.5(3) . . ?
C9 N2 Fe1 108.5(3) . . ?
C9 N2 H2 104(3) . . ?
C10 N2 C9 115.1(4) . . ?
C10 N2 Fe1 112.0(3) . . ?
C10 N2 H2 109(3) . . ?
Fe1 N2 H2 108(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C42 O4 Fe2 131.0(3) . . ?
C11 N3 Fe1 109.1(3) . . ?
C11 N3 H3A 109(4) . . ?
C12 N3 C11 112.4(4) . . ?
C12 N3 Fe1 118.5(3) . . ?
C12 N3 H3A 102(4) . . ?
Fe1 N3 H3A 105(4) . . ?
C3 C2 Br1 119.7(4) . . ?
C3 C2 C1 121.7(5) . . ?
C1 C2 Br1 118.6(4) . . ?
C22 O3 Fe2 135.0(3) . . ?
O7 N9 O5 116.0(4) . . ?
O6 N9 O7 122.7(4) . . ?
O6 N9 O5 121.2(4) . . ?
O1 C1 C2 120.3(5) . . ?
O1 C1 C6 122.7(5) . . ?
C6 C1 C2 117.0(4) . . ?
C14 N4 Fe1 119.2(3) . . ?
C15 N4 C14 115.1(4) . . ?
C15 N4 Fe1 125.4(3) . . ?
C1 C6 C7 121.6(4) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C7 117.8(5) . . ?
O9 N10 O8 118.2(5) . . ?
O10 N10 O8 119.2(4) . . ?
O10 N10 O9 122.7(4) . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C36 N8 Fe2 124.2(3) . . ?
C36 N8 C35 116.0(4) . . ?
C35 N8 Fe2 119.5(3) . . ?
N1 C7 C6 125.9(5) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C29 N5 Fe2 116.2(3) . . ?
C28 N5 Fe2 126.6(3) . . ?
C28 N5 C29 117.2(4) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.7(4) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
Fe2 N7 H7A 104(3) . . ?
C33 N7 Fe2 119.8(3) . . ?
C33 N7 C32 112.5(4) . . ?
C33 N7 H7A 104(3) . . ?
C32 N7 Fe2 108.6(3) . . ?
C32 N7 H7A 106(3) . . ?
N2 C9 C8 108.2(4) . . ?
N2 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
Fe2 N6 H6 108(4) . . ?
C31 N6 Fe2 111.9(3) . . ?
C31 N6 C30 114.2(4) . . ?
C31 N6 H6 107(4) . . ?
C30 N6 Fe2 107.4(3) . . ?
C30 N6 H6 109(4) . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
N2 C10 C11 108.3(4) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N3 C11 C10 106.9(4) . . ?
N3 C11 H11A 110.3 . . ?
N3 C11 H11B 110.3 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N3 C12 H12A 108.4 . . ?
N3 C12 H12B 108.4 . . ?
N3 C12 C13 115.4(4) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.9(5) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N4 C14 C13 112.3(5) . . ?
N4 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15 116.7 . . ?
N4 C15 C16 126.6(4) . . ?
C16 C15 H15 116.7 . . ?
C21 C16 C15 121.5(4) . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C21 120.7(4) . . ?
O2 C21 C16 123.0(4) . . ?
O2 C21 C20 120.6(4) . . ?
C16 C21 C20 116.4(4) . . ?
O2 Fe1 N1 87.40(14) . . ?
O2 Fe1 N2 86.50(15) . . ?
O2 Fe1 N3 157.38(14) . . ?
O2 Fe1 N4 85.39(14) . . ?
N1 Fe1 N2 78.66(15) . . ?
N1 Fe1 N3 104.94(16) . . ?
O1 Fe1 O2 110.22(14) . . ?
O1 Fe1 N1 84.49(14) . . ?
O1 Fe1 N2 155.73(15) . . ?
O1 Fe1 N3 90.08(15) . . ?
O1 Fe1 N4 88.67(14) . . ?
N3 Fe1 N2 77.69(16) . . ?
N4 Fe1 N1 167.71(16) . . ?
N4 Fe1 N2 110.76(15) . . ?
N4 Fe1 N3 85.23(16) . . ?
C21 C20 Br2 118.7(3) . . ?
C19 C20 Br2 118.4(4) . . ?
C19 C20 C21 122.9(4) . . ?
O4 Fe2 N8 85.64(13) . . ?
O4 Fe2 N5 93.58(14) . . ?
O4 Fe2 N7 157.46(15) . . ?
O4 Fe2 N6 86.04(15) . . ?
O3 Fe2 O4 104.48(14) . . ?
O3 Fe2 N8 88.03(13) . . ?
O3 Fe2 N5 86.54(14) . . ?
O3 Fe2 N7 95.39(14) . . ?
O3 Fe2 N6 161.39(15) . . ?
N8 Fe2 N7 84.50(14) . . ?
N8 Fe2 N6 108.34(15) . . ?
N5 Fe2 N8 174.14(14) . . ?
N5 Fe2 N7 98.20(15) . . ?
N5 Fe2 N6 77.38(15) . . ?
N6 Fe2 N7 77.94(15) . . ?
C20 C19 H19 121.0 . . ?
C20 C19 C18 118.0(4) . . ?
C18 C19 H19 121.0 . . ?
C19 C18 Cl2 117.7(4) . . ?
C17 C18 Cl2 120.7(4) . . ?
C17 C18 C19 121.6(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C38 C39 Cl4 120.8(4) . . ?
C38 C39 C40 120.8(4) . . ?
C40 C39 Cl4 118.3(4) . . ?
C39 C38 H38 119.8 . . ?
C39 C38 C37 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C38 C37 C42 120.9(4) . . ?
C38 C37 C36 117.3(4) . . ?
C42 C37 C36 121.6(4) . . ?
O4 C42 C37 123.3(4) . . ?
O4 C42 C41 120.5(4) . . ?
C37 C42 C41 116.2(4) . . ?
C42 C41 Br4 118.4(3) . . ?
C40 C41 Br4 118.5(3) . . ?
C40 C41 C42 123.1(4) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.5(4) . . ?
C41 C40 H40 120.7 . . ?
N8 C36 C37 126.0(4) . . ?
N8 C36 H36 117.0 . . ?
C37 C36 H36 117.0 . . ?
N8 C35 H35A 109.0 . . ?
N8 C35 H35B 109.0 . . ?
N8 C35 C34 112.7(4) . . ?
H35A C35 H35B 107.8 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 C35 114.2(4) . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
N7 C33 C34 113.7(4) . . ?
N7 C33 H33A 108.8 . . ?
N7 C33 H33B 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
N7 C32 H32A 110.3 . . ?
N7 C32 H32B 110.3 . . ?
N7 C32 C31 107.0(4) . . ?
H32A C32 H32B 108.6 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
N6 C31 C32 107.8(4) . . ?
N6 C31 H31A 110.2 . . ?
N6 C31 H31B 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
N6 C30 H30A 109.8 . . ?
N6 C30 H30B 109.8 . . ?
N6 C30 C29 109.3(4) . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
N5 C29 C30 109.2(4) . . ?
N5 C29 H29A 109.8 . . ?
N5 C29 H29B 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N5 C28 H28 116.9 . . ?
N5 C28 C27 126.3(4) . . ?
C27 C28 H28 116.9 . . ?
C26 C27 C28 117.7(4) . . ?
C26 C27 C22 120.1(4) . . ?
C22 C27 C28 122.1(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C26 C25 Cl3 119.9(4) . . ?
C26 C25 C24 120.9(4) . . ?
C24 C25 Cl3 119.2(4) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24 120.6 . . ?
C24 C23 Br3 119.6(3) . . ?
C24 C23 C22 122.6(4) . . ?
C22 C23 Br3 117.7(3) . . ?
O3 C22 C27 123.0(4) . . ?
O3 C22 C23 120.0(4) . . ?
C23 C22 C27 117.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.882(6) . ?
O2 C21 1.309(5) . ?
O2 Fe1 1.933(3) . ?
N1 C7 1.282(6) . ?
N1 C8 1.491(7) . ?
N1 Fe1 2.121(4) . ?
C4 C3 1.387(8) . ?
C4 C5 1.355(7) . ?
C4 Cl1A 1.785(6) . ?
C4 Cl1B 1.756(11) . ?
Br2 C20 1.891(4) . ?
Cl2 C18 1.758(5) . ?
O1 C1 1.310(6) . ?
O1 Fe1 1.933(3) . ?
N2 C9 1.477(6) . ?
N2 C10 1.467(6) . ?
N2 Fe1 2.188(4) . ?
N2 H2 0.86(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(7) . ?
Br4 C41 1.887(4) . ?
Cl4 C39 1.736(5) . ?
O4 Fe2 1.919(3) . ?
O4 C42 1.298(5) . ?
N3 C11 1.486(6) . ?
N3 C12 1.466(7) . ?
N3 Fe1 2.164(4) . ?
N3 H3A 0.79(5) . ?
C2 C1 1.421(7) . ?
Br3 C23 1.894(4) . ?
Cl3 C25 1.747(5) . ?
O3 Fe2 1.917(3) . ?
O3 C22 1.316(5) . ?
N9 O7 1.263(5) . ?
N9 O5 1.281(5) . ?
N9 O6 1.192(5) . ?
C1 C6 1.413(8) . ?
O8 N10 1.258(5) . ?
N4 C14 1.483(6) . ?
N4 C15 1.280(6) . ?
N4 Fe1 2.114(4) . ?
C6 C5 1.406(7) . ?
C6 C7 1.442(7) . ?
O9 N10 1.250(5) . ?
N10 O10 1.247(5) . ?
C5 H5 0.9500 . ?
N8 Fe2 2.149(4) . ?
N8 C36 1.281(6) . ?
N8 C35 1.485(5) . ?
C7 H7 0.9500 . ?
N5 Fe2 2.120(4) . ?
N5 C29 1.480(6) . ?
N5 C28 1.289(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(7) . ?
N7 Fe2 2.182(4) . ?
N7 C33 1.473(6) . ?
N7 C32 1.483(6) . ?
N7 H7A 0.91(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N6 Fe2 2.176(4) . ?
N6 C31 1.484(6) . ?
N6 C30 1.489(6) . ?
N6 H6 0.90(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.509(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.491(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.486(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.440(6) . ?
C16 C21 1.413(6) . ?
C16 C17 1.400(6) . ?
C21 C20 1.417(6) . ?
C20 C19 1.379(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.400(7) . ?
C18 C17 1.356(7) . ?
C17 H17 0.9500 . ?
C39 C38 1.377(6) . ?
C39 C40 1.388(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.394(6) . ?
C37 C42 1.412(6) . ?
C37 C36 1.455(6) . ?
C42 C41 1.416(6) . ?
C41 C40 1.383(7) . ?
C40 H40 0.9500 . ?
C36 H36 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.524(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.511(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.509(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.512(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.451(7) . ?
C27 C26 1.399(6) . ?
C27 C22 1.416(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(7) . ?
C25 C24 1.385(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(6) . ?
C23 C22 1.408(6) . ?
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
N2 H2 O8 0.86(5) 2.08(5) 2.875(5) 153(4) . 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C1 O1 -4.0(6) . . . . ?
Br1 C2 C1 C6 176.2(4) . . . . ?
O2 C21 C20 Br2 -3.5(6) . . . . ?
O2 C21 C20 C19 175.9(4) . . . . ?
N1 C8 C9 N2 47.5(6) . . . . ?
C4 C3 C2 Br1 -178.2(4) . . . . ?
C4 C3 C2 C1 1.1(8) . . . . ?
Br2 C20 C19 C18 -177.9(3) . . . . ?
Cl2 C18 C17 C16 179.6(4) . . . . ?
O1 C1 C6 C5 -177.0(5) . . . . ?
O1 C1 C6 C7 8.7(8) . . . . ?
N2 C10 C11 N3 55.0(5) . . . . ?
C3 C4 C5 C6 -1.5(8) . . . . ?
C3 C2 C1 O1 176.7(5) . . . . ?
C3 C2 C1 C6 -3.1(7) . . . . ?
Br4 C41 C40 C39 -176.9(3) . . . . ?
Cl4 C39 C38 C37 -176.7(3) . . . . ?
Cl4 C39 C40 C41 176.7(3) . . . . ?
O4 C42 C41 Br4 -3.8(6) . . . . ?
O4 C42 C41 C40 178.5(4) . . . . ?
N3 C12 C13 C14 66.4(6) . . . . ?
C2 C1 C6 C5 2.8(7) . . . . ?
C2 C1 C6 C7 -171.5(5) . . . . ?
Br3 C23 C22 O3 3.0(6) . . . . ?
Br3 C23 C22 C27 -176.0(3) . . . . ?
Cl3 C25 C24 C23 -179.0(4) . . . . ?
C1 C6 C5 C4 -0.6(8) . . . . ?
C1 C6 C7 N1 -5.3(8) . . . . ?
N4 C15 C16 C21 9.1(8) . . . . ?
N4 C15 C16 C17 -176.1(5) . . . . ?
C5 C4 C3 C2 1.3(8) . . . . ?
C5 C6 C7 N1 -179.7(5) . . . . ?
N8 C35 C34 C33 -66.0(5) . . . . ?
C7 N1 C8 C9 147.5(5) . . . . ?
C7 C6 C5 C4 173.9(5) . . . . ?
N5 C28 C27 C26 177.1(5) . . . . ?
N5 C28 C27 C22 1.1(8) . . . . ?
C8 N1 C7 C6 171.7(5) . . . . ?
N7 C32 C31 N6 56.1(5) . . . . ?
C9 N2 C10 C11 -159.1(4) . . . . ?
N6 C30 C29 N5 42.0(6) . . . . ?
C10 N2 C9 C8 79.5(5) . . . . ?
C11 N3 C12 C13 70.3(6) . . . . ?
C12 N3 C11 C10 177.2(4) . . . . ?
C12 C13 C14 N4 -68.0(6) . . . . ?
C14 N4 C15 C16 -168.4(5) . . . . ?
C15 N4 C14 C13 -119.9(5) . . . . ?
C15 C16 C21 O2 -2.6(7) . . . . ?
C15 C16 C21 C20 175.8(4) . . . . ?
C15 C16 C17 C18 -174.9(4) . . . . ?
C16 C21 C20 Br2 178.1(3) . . . . ?
C16 C21 C20 C19 -2.5(7) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C21 C20 C19 C18 2.7(7) . . . . ?
Fe1 O2 C21 C16 -22.2(6) . . . . ?
Fe1 O2 C21 C20 159.5(3) . . . . ?
Fe1 N1 C7 C6 -16.5(7) . . . . ?
Fe1 N1 C8 C9 -25.2(5) . . . . ?
Fe1 O1 C1 C2 -166.6(3) . . . . ?
Fe1 O1 C1 C6 13.2(7) . . . . ?
Fe1 N2 C9 C8 -46.9(5) . . . . ?
Fe1 N2 C10 C11 -34.5(5) . . . . ?
Fe1 N3 C11 C10 -49.3(5) . . . . ?
Fe1 N3 C12 C13 -58.5(6) . . . . ?
Fe1 N4 C14 C13 64.8(5) . . . . ?
Fe1 N4 C15 C16 6.6(7) . . . . ?
C20 C19 C18 Cl2 179.1(3) . . . . ?
C20 C19 C18 C17 -1.5(7) . . . . ?
Fe2 O4 C42 C37 -27.1(6) . . . . ?
Fe2 O4 C42 C41 154.5(3) . . . . ?
Fe2 O3 C22 C27 8.6(7) . . . . ?
Fe2 O3 C22 C23 -170.4(3) . . . . ?
Fe2 N8 C36 C37 1.3(6) . . . . ?
Fe2 N8 C35 C34 63.1(5) . . . . ?
Fe2 N5 C29 C30 -14.4(5) . . . . ?
Fe2 N5 C28 C27 0.6(7) . . . . ?
Fe2 N7 C33 C34 -60.1(5) . . . . ?
Fe2 N7 C32 C31 -49.5(4) . . . . ?
Fe2 N6 C31 C32 -35.7(5) . . . . ?
Fe2 N6 C30 C29 -49.5(5) . . . . ?
C19 C18 C17 C16 0.2(7) . . . . ?
C17 C16 C21 O2 -177.2(4) . . . . ?
C17 C16 C21 C20 1.2(6) . . . . ?
C39 C38 C37 C42 -0.5(7) . . . . ?
C39 C38 C37 C36 -176.0(4) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C38 C37 C42 O4 -178.6(4) . . . . ?
C38 C37 C42 C41 -0.1(6) . . . . ?
C38 C37 C36 N8 -169.7(4) . . . . ?
C37 C42 C41 Br4 177.7(3) . . . . ?
C37 C42 C41 C40 0.0(7) . . . . ?
C42 C37 C36 N8 14.8(7) . . . . ?
C42 C41 C40 C39 0.8(7) . . . . ?
C40 C39 C38 C37 1.3(7) . . . . ?
C36 N8 C35 C34 -123.1(4) . . . . ?
C36 C37 C42 O4 -3.3(7) . . . . ?
C36 C37 C42 C41 175.1(4) . . . . ?
C35 N8 C36 C37 -172.1(4) . . . . ?
C35 C34 C33 N7 64.7(5) . . . . ?
C33 N7 C32 C31 175.6(4) . . . . ?
C32 N7 C33 C34 69.3(5) . . . . ?
C31 N6 C30 C29 75.2(5) . . . . ?
C30 N6 C31 C32 -157.9(4) . . . . ?
C29 N5 C28 C27 -178.4(5) . . . . ?
C28 N5 C29 C30 164.7(4) . . . . ?
C28 C27 C26 C25 -176.5(5) . . . . ?
C28 C27 C22 O3 -5.4(7) . . . . ?
C28 C27 C22 C23 173.6(4) . . . . ?
C27 C26 C25 Cl3 -179.9(4) . . . . ?
C27 C26 C25 C24 2.2(7) . . . . ?
C26 C27 C22 O3 178.7(4) . . . . ?
C26 C27 C22 C23 -2.3(7) . . . . ?
C26 C25 C24 C23 -1.1(7) . . . . ?
C25 C24 C23 Br3 177.7(4) . . . . ?
C25 C24 C23 C22 -1.8(7) . . . . ?
C24 C23 C22 O3 -177.5(4) . . . . ?
C24 C23 C22 C27 3.5(7) . . . . ?
C22 C27 C26 C25 -0.4(7) . . . . ?
Cl1A C4 C3 C2 -176.2(4) . . . . ?
Cl1A C4 C5 C6 176.1(4) . . . . ?
Cl1B C4 C3 C2 170.5(6) . . . . ?
Cl1B C4 C5 C6 -167.4(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
1.1331 7.2164 -23.0085 0.1086 0.4420 0.8904
-13.7064 6.2284 -0.3510 -0.1884 -0.7887 0.5852
13.6510 -6.3319 0.7330 0.1861 0.7792 -0.5985
-3.3609 -6.2948 23.2218 -0.1403 -0.5746 -0.8063
4.9599 19.2228 1.0463 0.9963 -0.0269 0.0818
-4.5112 -19.7059 0.3829 -0.9874 0.0268 -0.1557
