#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:58:14 +0100 (vie 05 de mar de 2021) $
#$Revision: 262618 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/64/7706487.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_7706487
loop_
_publ_author_name
'van Rees, Karlotta'
'Love, Jason B.'
_publ_section_title
;
 Synthesis and complexes of a constrained-cavity Schiff-base dipyrrin
 macrocycle.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1610
_journal_page_last               1613
_journal_paper_doi               10.1039/d1dt00175b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 Br F5 Fe N4, C H2 Cl2'
_chemical_formula_sum            'C30 H24 Br Cl2 F5 Fe N4'
_chemical_formula_weight         742.19
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.864(6)
_cell_angle_beta                 98.831(6)
_cell_angle_gamma                90.523(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6171(6)
_cell_length_b                   12.2102(9)
_cell_length_c                   13.8745(10)
_cell_measurement_reflns_used    4462
_cell_measurement_temperature    170
_cell_measurement_theta_max      21.0380
_cell_measurement_theta_min      3.8540
_cell_volume                     1520.44(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  25.00   1.00   22.50    --  -17.39 -99.00 -30.00   45
  2  ω     -2.00  88.00   1.00   22.50    --   19.11  57.00 120.00   90
  3  ω     -7.00  92.00   1.00   22.50    --   19.11  37.00 -30.00   99
  4  ω    -39.00  49.00   1.00   22.50    --   19.11 -77.00 -30.00   88
  5  ω    -20.00  61.00   1.00   22.50    --   19.11 -99.00  90.00   81
  6  ω    -20.00  61.00   1.00   22.50    --   19.11 -99.00-180.00   81
  7  ω     -7.00  92.00   1.00   22.50    --   19.11  37.00-120.00   99
  8  ω     -7.00  92.00   1.00   22.50    --   19.11  37.00  30.00   99
  9  ω    -50.00  41.00   1.00   22.50    --   19.11 -57.00-150.00   91
 10  ω    -93.00 -39.00   1.00   22.50    --  -17.39-178.00  30.00   54
 11  ω    -39.00  13.00   1.00   22.50    --  -17.39 -77.00 -90.00   52
 12  ω     -2.00  88.00   1.00   22.50    --   19.11  57.00-180.00   90
 13  ω    -20.00  61.00   1.00   22.50    --   19.11 -99.00   0.00   81
 14  ω    -11.00  39.00   1.00   22.50    --   19.11  77.00-180.00   50
 15  ω    -54.00  92.00   1.00   22.50    --   19.11   0.00-180.00  146
 16  ω    -20.00  61.00   1.00   22.50    --   19.11 -99.00 -90.00   81
 17  ω    -54.00  92.00   1.00   22.50    --   19.11   0.00-120.00  146
 18  ω    -54.00  -4.00   1.00   22.50    --   19.11   0.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107277000
_diffrn_orient_matrix_UB_12      0.0588554000
_diffrn_orient_matrix_UB_13      0.0036594000
_diffrn_orient_matrix_UB_21      -0.0671783000
_diffrn_orient_matrix_UB_22      -0.0030488000
_diffrn_orient_matrix_UB_23      -0.0304789000
_diffrn_orient_matrix_UB_31      -0.0310645000
_diffrn_orient_matrix_UB_32      0.0176114000
_diffrn_orient_matrix_UB_33      0.0453687000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.231
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull bluish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_preparation       'Transmetallation with the lithium salt'
_exptl_crystal_recrystallization_method
'Slow evaporation of a diluted n-hexane solution'
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0897
_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)+(0.0535P)²+4.4748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4175
_reflns_number_total             5570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00175b2.cif
_cod_data_source_block           j2008_239_1
_cod_depositor_comments
'Adding full bibliography for 7706485--7706489.cif.'
_cod_database_code               7706487
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H22 F5 N4 Fe1 Br1'
_chemical_oxdiff_usercomment     '@ 190 K'
_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 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.034) H24(0.034) H8(0.031) H10(0.033) H11(0.033) H21(0.038)
 H22(0.042) H6A(0.05) H6B(0.05) H6C(0.05) H7A(0.058) H7B(0.058) H7C(0.058)
 H30A(0.06) H30B(0.06) H2(0.051) H29(0.046) H3(0.044) H26A(0.066) H26B(0.066)
 H26C(0.066) H27A(0.075) H27B(0.075) H27C(0.075)
 Fixed X: H1(0.063431) H24(0.113115) H8(0.281714) H10(0.344969) H11(0.347949)
 H21(0.227883) H22(0.156814) H6A(-0.02415) H6B(0.019216) H6C(0.020095)
 H7A(0.260306) H7B(0.280625) H7C(0.386352) H30A(0.62738) H30B(0.475883)
 H2(0.427951) H29(0.308144) H3(0.388965) H26A(-0.103662) H26B(-0.077188) H26C(-
 0.092838) H27A(0.255254) H27B(0.149758) H27C(0.100537)
 Fixed Y: H1(0.773534) H24(0.790207) H8(0.5055) H10(0.273465) H11(0.194875)
 H21(0.393322) H22(0.591483) H6A(0.696554) H6B(0.76976) H6C(0.631315)
 H7A(0.634044) H7B(0.772578) H7C(0.698774) H30A(0.614206) H30B(0.557943)
 H2(1.048679) H29(1.050971) H3(0.897472) H26A(0.883766) H26B(0.973376)
 H26C(0.837008) H27A(0.964306) H27B(1.056268) H27C(0.967875)
 Fixed Z: H1(0.432039) H24(0.119807) H8(0.557763) H10(0.427064) H11(0.237727)
 H21(-0.067648) H22(-0.057818) H6A(0.532758) H6B(0.652717) H6C(0.614962)
 H7A(0.69306) H7B(0.736244) H7C(0.665478) H30A(0.29158) H30B(0.228199)
 H2(0.605916) H29(0.449197) H3(0.667692) H26A(0.236072) H26B(0.35143)
 H26C(0.33207) H27A(0.258232) H27B(0.312191) H27C(0.197773)
;
_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 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.923
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 -0.10366(8) 0.56917(7) 0.29619(6) 0.0334(2) Uani 1 1 d . . . . .
Fe1 Fe 0.15586(10) 0.60779(8) 0.31370(7) 0.0243(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4524(2) 0.7031(2) 0.37609(16) 0.0502(6) Uani 1 1 d . . . . .
Cl1 Cl 0.5360(3) 0.7162(3) 0.1900(2) 0.0938(11) Uani 1 1 d . . . . .
F5 F 0.5459(5) 0.3431(4) 0.1014(4) 0.0547(13) Uani 1 1 d . . . . .
N2 N 0.2452(6) 0.4513(5) 0.3102(4) 0.0222(13) Uani 1 1 d . . . . .
N3 N 0.1868(6) 0.5493(5) 0.1596(4) 0.0262(13) Uani 1 1 d . . . . .
F1 F 0.0969(5) 0.1484(4) 0.0038(4) 0.0641(15) Uani 1 1 d . . . . .
N4 N 0.1277(6) 0.7669(5) 0.2523(4) 0.0275(14) Uani 1 1 d . . . . .
N1 N 0.2088(5) 0.6111(5) 0.4859(4) 0.0231(13) Uani 1 1 d . . . . .
F3 F 0.4802(7) -0.0280(4) -0.1434(4) 0.081(2) Uani 1 1 d . . . . .
F4 F 0.6504(6) 0.1589(5) -0.0279(4) 0.0760(18) Uani 1 1 d . . . . .
F2 F 0.2026(7) -0.0334(4) -0.1265(4) 0.085(2) Uani 1 1 d . . . . .
C9 C 0.2750(7) 0.4262(6) 0.3977(5) 0.0229(15) Uani 1 1 d . . . . .
C1 C 0.1438(8) 0.8255(6) 0.4645(5) 0.0286(17) Uani 1 1 d . . . . .
H1 H 0.063431 0.773534 0.432039 0.034 Uiso 1 1 calc R . . . .
C24 C 0.1303(7) 0.7363(6) 0.1560(6) 0.0280(17) Uani 1 1 d . . . . .
H24 H 0.113115 0.790207 0.119807 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2735(7) 0.3553(6) 0.2322(5) 0.0233(16) Uani 1 1 d . . . . .
C4 C 0.2231(7) 0.8162(6) 0.5539(5) 0.0273(17) Uani 1 1 d . . . . .
C8 C 0.2575(7) 0.5165(6) 0.4927(5) 0.0259(16) Uani 1 1 d . . . . .
H8 H 0.281714 0.505500 0.557763 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3201(7) 0.3122(6) 0.3781(5) 0.0274(16) Uani 1 1 d . . . . .
H10 H 0.344969 0.273465 0.427064 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2641(7) 0.3541(6) 0.1300(5) 0.0240(15) Uani 1 1 d . . . . .
C11 C 0.3207(7) 0.2694(6) 0.2746(6) 0.0279(17) Uani 1 1 d . . . . .
H11 H 0.347949 0.194875 0.237727 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3184(8) 0.2508(6) 0.0559(5) 0.0298(17) Uani 1 1 d . . . . .
C23 C 0.1596(7) 0.6185(6) 0.1025(5) 0.0255(16) Uani 1 1 d . . . . .
C21 C 0.2106(8) 0.4528(7) -0.0076(5) 0.0315(17) Uani 1 1 d . . . . .
H21 H 0.227883 0.393322 -0.067648 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1722(8) 0.5607(7) -0.0026(5) 0.0351(19) Uani 1 1 d . . . . .
H22 H 0.156814 0.591483 -0.057818 0.042 Uiso 1 1 calc R . . . .
C20 C 0.2204(7) 0.4445(6) 0.0944(5) 0.0274(16) Uani 1 1 d . . . . .
C5 C 0.1935(7) 0.7091(6) 0.5825(5) 0.0232(16) Uani 1 1 d . . . . .
C28 C 0.1773(8) 0.9073(6) 0.4208(6) 0.0302(17) Uani 1 1 d . . . . .
C6 C 0.0379(8) 0.7009(6) 0.5971(6) 0.0333(18) Uani 1 1 d . . . . .
H6A H -0.024150 0.696554 0.532758 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.019216 0.769760 0.652717 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.020095 0.631315 0.614962 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.2885(8) 0.7031(7) 0.6777(5) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.260306 0.634044 0.693060 0.058 Uiso 1 1 calc GR . . . .
H7B H 0.280625 0.772578 0.736244 0.058 Uiso 1 1 calc GR . . . .
H7C H 0.386352 0.698774 0.665478 0.058 Uiso 1 1 calc GR . . . .
C30 C 0.5304(9) 0.6321(8) 0.2682(7) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.627380 0.614206 0.291580 0.060 Uiso 1 1 calc R . . . .
H30B H 0.475883 0.557943 0.228199 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1001(8) 0.8898(6) 0.3101(6) 0.0336(18) Uani 1 1 d . . . . .
C2 C 0.3580(9) 0.9886(7) 0.5676(6) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.427951 1.048679 0.605916 0.051 Uiso 1 1 calc R . . . .
C29 C 0.2852(8) 0.9916(6) 0.4756(6) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.308144 1.050971 0.449197 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3326(8) 0.9007(6) 0.6062(6) 0.0365(19) Uani 1 1 d . . . . .
H3 H 0.388965 0.897472 0.667692 0.044 Uiso 1 1 calc R . . . .
C19 C 0.4588(9) 0.2533(7) 0.0463(6) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.2341(9) 0.1540(7) -0.0034(6) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.5126(11) 0.1555(8) -0.0211(7) 0.050(2) Uani 1 1 d . . . . .
C26 C -0.0572(9) 0.8966(7) 0.3072(6) 0.044(2) Uani 1 1 d . . . . .
H26A H -0.103662 0.883766 0.236072 0.066 Uiso 1 1 calc GR . . . .
H26B H -0.077188 0.973376 0.351430 0.066 Uiso 1 1 calc GR . . . .
H26C H -0.092838 0.837008 0.332070 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.4242(13) 0.0619(8) -0.0789(6) 0.053(3) Uani 1 1 d . . . . .
C27 C 0.1565(10) 0.9774(6) 0.2656(7) 0.050(2) Uani 1 1 d . . . . .
H27A H 0.255254 0.964306 0.258232 0.075 Uiso 1 1 calc GR . . . .
H27B H 0.149758 1.056268 0.312191 0.075 Uiso 1 1 calc GR . . . .
H27C H 0.100537 0.967875 0.197773 0.075 Uiso 1 1 calc GR . . . .
C16 C 0.2866(12) 0.0577(7) -0.0706(6) 0.055(3) Uani 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'
F F 0.0171 0.0103 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 17 -2 0.0306
2 -17 2 0.0306
7 4 -18 0.0847
-7 -4 18 0.0847
-12 5 -4 0.0565
-7 -15 5 0.0399
5 15 -1 0.0378
-3 -15 -3 0.0503
10 -12 5 0.0358
7 1 14 0.0543
12 1 5 0.0396
-11 -6 -4 0.0558
-7 11 -13 0.0740
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
N2 Fe1 Br1 105.73(15) . . ?
N2 Fe1 N3 81.0(2) . . ?
N2 Fe1 N4 150.7(2) . . ?
N2 Fe1 N1 73.2(2) . . ?
N3 Fe1 Br1 102.06(16) . . ?
N3 Fe1 N4 73.0(2) . . ?
N3 Fe1 N1 151.9(2) . . ?
N4 Fe1 Br1 92.97(14) . . ?
N1 Fe1 Br1 95.52(13) . . ?
N1 Fe1 N4 128.1(2) . . ?
C9 N2 Fe1 119.3(4) . . ?
C9 N2 C12 106.6(6) . . ?
C12 N2 Fe1 133.9(4) . . ?
C23 N3 Fe1 119.1(4) . . ?
C23 N3 C20 106.8(5) . . ?
C20 N3 Fe1 133.8(5) . . ?
C24 N4 Fe1 111.3(5) . . ?
C24 N4 C25 119.9(6) . . ?
C25 N4 Fe1 128.7(4) . . ?
C8 N1 Fe1 112.2(4) . . ?
C8 N1 C5 120.0(6) . . ?
C5 N1 Fe1 127.8(4) . . ?
N2 C9 C8 117.0(6) . . ?
N2 C9 C10 110.9(6) . . ?
C10 C9 C8 132.1(6) . . ?
C28 C1 C4 122.7(7) . . ?
N4 C24 C23 119.0(6) . . ?
N2 C12 C13 122.2(6) . . ?
N2 C12 C11 108.9(6) . . ?
C13 C12 C11 128.7(6) . . ?
C1 C4 C5 117.6(6) . . ?
C1 C4 C3 117.8(7) . . ?
C3 C4 C5 124.4(7) . . ?
N1 C8 C9 118.0(6) . . ?
C11 C10 C9 105.9(6) . . ?
C12 C13 C14 116.6(6) . . ?
C20 C13 C12 125.3(6) . . ?
C20 C13 C14 117.8(6) . . ?
C10 C11 C12 107.6(6) . . ?
C19 C14 C13 118.8(6) . . ?
C15 C14 C13 122.9(7) . . ?
C15 C14 C19 118.3(7) . . ?
N3 C23 C24 116.7(6) . . ?
N3 C23 C22 111.5(6) . . ?
C22 C23 C24 131.7(6) . . ?
C22 C21 C20 107.7(6) . . ?
C21 C22 C23 105.9(6) . . ?
N3 C20 C13 122.3(6) . . ?
N3 C20 C21 108.1(6) . . ?
C13 C20 C21 129.5(6) . . ?
N1 C5 C4 102.8(5) . . ?
N1 C5 C6 106.5(5) . . ?
C4 C5 C6 110.3(6) . . ?
C7 C5 N1 113.3(6) . . ?
C7 C5 C4 114.2(6) . . ?
C7 C5 C6 109.3(6) . . ?
C1 C28 C25 116.2(6) . . ?
C1 C28 C29 118.0(7) . . ?
C29 C28 C25 125.5(7) . . ?
Cl1 C30 Cl2 111.3(5) . . ?
N4 C25 C28 102.8(5) . . ?
N4 C25 C26 107.9(6) . . ?
N4 C25 C27 112.8(6) . . ?
C26 C25 C28 111.1(6) . . ?
C26 C25 C27 110.3(7) . . ?
C27 C25 C28 111.6(7) . . ?
C29 C2 C3 121.9(7) . . ?
C2 C29 C28 119.9(7) . . ?
C2 C3 C4 119.4(8) . . ?
F5 C19 C14 121.5(6) . . ?
F5 C19 C18 118.9(8) . . ?
C14 C19 C18 119.6(8) . . ?
F1 C15 C14 120.0(7) . . ?
F1 C15 C16 117.7(8) . . ?
C14 C15 C16 122.3(8) . . ?
F4 C18 C19 118.6(9) . . ?
F4 C18 C17 121.6(8) . . ?
C17 C18 C19 119.8(9) . . ?
F3 C17 C18 117.4(10) . . ?
C16 C17 F3 121.1(9) . . ?
C16 C17 C18 121.5(8) . . ?
F2 C16 C15 120.6(10) . . ?
F2 C16 C17 120.9(8) . . ?
C17 C16 C15 118.5(8) . . ?
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 Fe1 2.4957(12) . ?
Fe1 N2 2.092(5) . ?
Fe1 N3 2.094(5) . ?
Fe1 N4 2.363(6) . ?
Fe1 N1 2.353(5) . ?
Cl2 C30 1.752(8) . ?
Cl1 C30 1.724(9) . ?
F5 C19 1.316(9) . ?
N2 C9 1.337(8) . ?
N2 C12 1.377(8) . ?
N3 C23 1.335(8) . ?
N3 C20 1.381(8) . ?
F1 C15 1.341(9) . ?
N4 C24 1.269(8) . ?
N4 C25 1.503(8) . ?
N1 C8 1.276(8) . ?
N1 C5 1.509(8) . ?
F3 C17 1.349(9) . ?
F4 C18 1.345(10) . ?
F2 C16 1.313(10) . ?
C9 C8 1.453(9) . ?
C9 C10 1.415(9) . ?
C1 C4 1.392(10) . ?
C1 C28 1.383(10) . ?
C24 C23 1.443(9) . ?
C12 C13 1.402(9) . ?
C12 C11 1.408(9) . ?
C4 C5 1.521(10) . ?
C4 C3 1.400(10) . ?
C10 C11 1.360(9) . ?
C13 C14 1.503(9) . ?
C13 C20 1.391(9) . ?
C14 C19 1.378(11) . ?
C14 C15 1.371(11) . ?
C23 C22 1.424(9) . ?
C21 C22 1.354(10) . ?
C21 C20 1.441(10) . ?
C5 C6 1.547(9) . ?
C5 C7 1.509(10) . ?
C28 C25 1.547(11) . ?
C28 C29 1.395(10) . ?
C25 C26 1.511(11) . ?
C25 C27 1.530(10) . ?
C2 C29 1.370(11) . ?
C2 C3 1.381(11) . ?
C19 C18 1.416(11) . ?
C15 C16 1.398(11) . ?
C18 C17 1.361(13) . ?
C17 C16 1.347(13) . ?
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
-2.3167 16.7026 -2.3578 0.9496 0.1766 0.2592
2.3167 -16.7026 2.3578 -0.9496 -0.1766 -0.2592
7.2884 3.8467 -17.8831 0.2391 0.0437 -0.9700
-7.2884 -3.8467 17.8831 -0.2391 -0.0437 0.9700
-12.4893 4.6523 -4.1547 0.1246 0.9515 0.2814
-6.5381 -14.9029 5.1234 -0.9285 0.3285 0.1731
4.6946 15.1742 -0.9600 0.9399 -0.3324 0.0778
-2.6131 -14.5175 -3.1553 -0.8940 0.3160 -0.3176
9.5208 -12.0282 5.3212 -0.5863 -0.7651 -0.2662
6.8554 0.6778 13.9318 0.1644 -0.8872 0.4310
12.0251 0.5513 5.4833 0.1815 -0.9766 -0.1151
-10.9294 -5.8558 -4.1159 -0.4770 0.8775 0.0497
-6.7705 10.7403 -13.4944 0.5101 0.8334 -0.2127
