#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:02:25 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716763.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_7716763
loop_
_publ_author_name
'Wang, Xuan'
'Zhang, Nan'
'Kou, Hui-Zhong'
_publ_section_title
;
 Substituent effects on spin-crossover Fe(II)N₄O₂
 pyrenylhydrazone complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16592
_journal_page_last               16597
_journal_paper_doi               10.1039/d4dt00904e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H26 Br2 Fe N6 O2, 2(C3 H6 O)'
_chemical_formula_sum            'C52 H38 Br2 Fe N6 O4'
_chemical_formula_weight         1026.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.632(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1295(3)
_cell_length_b                   8.9127(2)
_cell_length_c                   29.6320(5)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      64.9320
_cell_measurement_theta_min      4.0770
_cell_volume                     4509.14(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    1.13    --  -42.06 -38.00-150.00   98
  2  ω   -122.00  -1.00   1.00    1.13    --  -42.06 -19.00 -60.00  121
  3  ω    103.00 166.00   1.00    4.51    --   89.35  77.00 -90.00   63
  4  ω    103.00 166.00   1.00    4.51    --   89.35  77.00-150.00   63
  5  ω     97.00 163.00   1.00    4.51    --   89.35 125.00 120.00   66
  6  ω     16.00 115.00   1.00    4.51    --   89.35 -45.00 120.00   99
  7  ω     60.00 162.00   1.00    4.51    --   89.35  61.00 -30.00  102
  8  ω     16.00 115.00   1.00    4.51    --   89.35 -45.00   0.00   99
  9  ω    103.00 166.00   1.00    4.51    --   89.35  77.00-180.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0736199000
_diffrn_orient_matrix_UB_12      -0.0986407000
_diffrn_orient_matrix_UB_13      -0.0085075000
_diffrn_orient_matrix_UB_21      -0.0064353000
_diffrn_orient_matrix_UB_22      0.0463187000
_diffrn_orient_matrix_UB_23      -0.0502519000
_diffrn_orient_matrix_UB_31      0.0517682000
_diffrn_orient_matrix_UB_32      -0.1342124000
_diffrn_orient_matrix_UB_33      -0.0110439000
_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  0.0608
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21922
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.288
_diffrn_reflns_theta_max         65.288
_diffrn_reflns_theta_min         3.796
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0523
_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)+(0.0619P)²+4.2212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6079
_reflns_number_total             7597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00904e2.cif
_cod_data_source_block           2206
_cod_depositor_comments
'Adding full bibliography for 7716761--7716766.cif.'
_cod_original_cell_volume        4509.15(15)
_cod_database_code               7716763
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHONFeCl
_chemical_oxdiff_usercomment     CHONFeCl
_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 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29),
  C31(H31), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C42(H42),
 C43(H43), C45(H45), C46(H46)
;
_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 1.999
_oxdiff_exptl_absorpt_empirical_full_min 0.568
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.25849(3) -0.04896(8) 0.50102(2) 0.02721(17) Uani 1 1 d . . . . .
Br1 Br 0.39232(3) 0.07408(6) 0.59519(2) 0.04759(16) Uani 1 1 d . . . . .
Br2 Br 0.18105(3) -0.37113(6) 0.55869(2) 0.04392(16) Uani 1 1 d . . . . .
N1 N 0.2352(2) 0.0373(4) 0.57013(11) 0.0306(8) Uani 1 1 d . . . . .
N2 N 0.13612(19) -0.0492(4) 0.50331(11) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.09004(19) -0.0979(4) 0.46542(11) 0.0324(8) Uani 1 1 d . . . . .
N4 N 0.31770(19) -0.2615(4) 0.52929(10) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.37400(19) -0.0421(4) 0.48299(11) 0.0293(8) Uani 1 1 d . . . . .
N6 N 0.39740(19) 0.0760(4) 0.45696(11) 0.0311(8) Uani 1 1 d . . . . .
O1 O 0.21293(15) -0.1465(4) 0.44148(9) 0.0385(7) Uani 1 1 d . . . . .
O2 O 0.27256(16) 0.1593(4) 0.47019(10) 0.0382(7) Uani 1 1 d . . . . .
O3 O 0.0201(2) -0.2803(7) 0.58330(16) 0.0949(17) Uani 1 1 d . . . . .
O4 O 0.6971(3) 0.7954(4) 0.24420(14) 0.0679(11) Uani 1 1 d . . . . .
C2 C 0.2844(3) 0.0863(5) 0.60392(14) 0.0356(10) Uani 1 1 d . . . . .
C3 C 0.2624(3) 0.1455(6) 0.64376(16) 0.0490(13) Uani 1 1 d . . . . .
H3 H 0.300179 0.182140 0.666316 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1833(3) 0.1498(7) 0.64983(17) 0.0590(15) Uani 1 1 d . . . . .
H4 H 0.165485 0.186991 0.677248 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1306(3) 0.0996(6) 0.61572(15) 0.0461(12) Uani 1 1 d . . . . .
H5 H 0.076074 0.102496 0.619364 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1571(3) 0.0452(5) 0.57632(14) 0.0358(10) Uani 1 1 d . . . . .
C7 C 0.1041(2) -0.0035(5) 0.53825(14) 0.0358(10) Uani 1 1 d . . . . .
H7 H 0.048786 -0.001419 0.539339 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1382(2) -0.1465(5) 0.43556(14) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.1018(2) -0.2063(5) 0.39214(14) 0.0321(9) Uani 1 1 d . . . . .
C10 C 0.0398(3) -0.3063(5) 0.39258(16) 0.0397(11) Uani 1 1 d . . . . .
H10 H 0.019278 -0.329585 0.420589 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0072(3) -0.3727(6) 0.35356(18) 0.0466(12) Uani 1 1 d . . . . .
H11 H -0.034456 -0.442421 0.355168 0.056 Uiso 1 1 calc R U . . .
C12 C 0.0347(3) -0.3388(5) 0.31164(16) 0.0426(11) Uani 1 1 d . . . . .
C13 C 0.0035(3) -0.4050(6) 0.2700(2) 0.0555(14) Uani 1 1 d . . . . .
H13 H -0.038565 -0.474284 0.270789 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0308(4) -0.3738(7) 0.2306(2) 0.0658(17) Uani 1 1 d . . . . .
H14 H 0.008054 -0.421052 0.203915 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0944(3) -0.2692(6) 0.22727(16) 0.0528(14) Uani 1 1 d . . . . .
C16 C 0.1229(4) -0.2312(8) 0.18606(18) 0.0671(17) Uani 1 1 d . . . . .
H16 H 0.101869 -0.277295 0.158842 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1820(4) -0.1260(9) 0.18502(18) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.200651 -0.100362 0.156697 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2143(3) -0.0578(7) 0.22315(17) 0.0573(15) Uani 1 1 d . . . . .
H18 H 0.254948 0.013807 0.221147 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1877(3) -0.0929(6) 0.26536(15) 0.0429(11) Uani 1 1 d . . . . .
C20 C 0.2195(3) -0.0253(6) 0.30632(15) 0.0389(11) Uani 1 1 d . . . . .
H20 H 0.259891 0.047282 0.305206 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1935(2) -0.0617(5) 0.34661(14) 0.0343(10) Uani 1 1 d . . . . .
H21 H 0.216825 -0.015409 0.373266 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1316(2) -0.1686(5) 0.35042(13) 0.0289(9) Uani 1 1 d . . . . .
C23 C 0.0978(2) -0.2354(5) 0.30993(14) 0.0347(10) Uani 1 1 d . . . . .
C24 C 0.1268(3) -0.1997(5) 0.26763(14) 0.0405(11) Uani 1 1 d . . . . .
C26 C 0.2894(2) -0.3791(5) 0.55041(14) 0.0337(10) Uani 1 1 d . . . . .
C27 C 0.3323(3) -0.5018(6) 0.56586(16) 0.0432(11) Uani 1 1 d . . . . .
H27 H 0.308745 -0.581310 0.581254 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4110(3) -0.5055(6) 0.55818(16) 0.0447(12) Uani 1 1 d . . . . .
H28 H 0.442898 -0.587906 0.568415 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4425(3) -0.3876(5) 0.53544(15) 0.0385(10) Uani 1 1 d . . . . .
H29 H 0.496318 -0.388037 0.529868 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3952(2) -0.2694(5) 0.52091(13) 0.0305(9) Uani 1 1 d . . . . .
C31 C 0.4236(2) -0.1458(5) 0.49486(14) 0.0324(9) Uani 1 1 d . . . . .
H31 H 0.476224 -0.141766 0.486989 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3373(2) 0.1725(5) 0.45223(13) 0.0300(9) Uani 1 1 d . . . . .
C33 C 0.3500(2) 0.3132(5) 0.42626(13) 0.0303(9) Uani 1 1 d . . . . .
C34 C 0.4017(2) 0.3286(5) 0.39149(13) 0.0293(9) Uani 1 1 d . . . . .
C35 C 0.4421(3) 0.2055(5) 0.37247(15) 0.0376(10) Uani 1 1 d . . . . .
H35 H 0.433579 0.106422 0.382803 0.045 Uiso 1 1 calc R U . . .
C36 C 0.4923(3) 0.2285(5) 0.34001(15) 0.0406(11) Uani 1 1 d . . . . .
H36 H 0.517822 0.144318 0.328108 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5082(2) 0.3735(5) 0.32313(15) 0.0369(10) Uani 1 1 d . . . . .
C38 C 0.5618(3) 0.3991(6) 0.29055(16) 0.0453(12) Uani 1 1 d . . . . .
H38 H 0.589565 0.317047 0.279057 0.054 Uiso 1 1 calc R U . . .
C39 C 0.5746(3) 0.5423(7) 0.27504(17) 0.0510(13) Uani 1 1 d . . . . .
H39 H 0.610687 0.557256 0.252725 0.061 Uiso 1 1 calc R U . . .
C40 C 0.5362(3) 0.6631(6) 0.29125(16) 0.0463(12) Uani 1 1 d . . . . .
H40 H 0.546462 0.760813 0.280317 0.056 Uiso 1 1 calc R U . . .
C41 C 0.4820(3) 0.6444(5) 0.32379(15) 0.0381(10) Uani 1 1 d . . . . .
C42 C 0.4396(3) 0.7675(5) 0.34098(17) 0.0443(12) Uani 1 1 d . . . . .
H42 H 0.448688 0.866036 0.330350 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3877(3) 0.7469(5) 0.37154(16) 0.0424(11) Uani 1 1 d . . . . .
H43 H 0.359713 0.830587 0.381804 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3732(2) 0.6003(5) 0.38926(14) 0.0332(10) Uani 1 1 d . . . . .
C45 C 0.3191(3) 0.5785(5) 0.42134(15) 0.0361(10) Uani 1 1 d . . . . .
H45 H 0.289517 0.661150 0.430896 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3082(3) 0.4389(5) 0.43921(14) 0.0353(10) Uani 1 1 d . . . . .
H46 H 0.271126 0.427097 0.461096 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4134(2) 0.4749(5) 0.37355(13) 0.0298(9) Uani 1 1 d . . . . .
C48 C 0.4684(2) 0.4971(5) 0.34007(14) 0.0303(9) Uani 1 1 d . . . . .
C49 C -0.0753(4) -0.3411(9) 0.5252(2) 0.079(2) Uani 1 1 d . . . . .
H49A H -0.132530 -0.348850 0.522487 0.119 Uiso 1 1 calc R U . . .
H49B H -0.058849 -0.265379 0.503926 0.119 Uiso 1 1 calc R U . . .
H49C H -0.052485 -0.438387 0.518202 0.119 Uiso 1 1 calc R U . . .
C50 C -0.1078(3) -0.2770(8) 0.6038(2) 0.0690(17) Uani 1 1 d . . . . .
H50A H -0.159658 -0.295155 0.588294 0.103 Uiso 1 1 calc R U . . .
H50B H -0.098519 -0.348149 0.628853 0.103 Uiso 1 1 calc R U . . .
H50C H -0.105329 -0.174282 0.615631 0.103 Uiso 1 1 calc R U . . .
C51 C -0.0481(3) -0.2968(6) 0.57190(17) 0.0498(13) Uani 1 1 d . . . . .
C52 C 0.7805(4) 0.9144(8) 0.1965(2) 0.0708(17) Uani 1 1 d . . . . .
H52A H 0.793169 1.018649 0.189447 0.106 Uiso 1 1 calc R U . . .
H52B H 0.828078 0.862718 0.208753 0.106 Uiso 1 1 calc R U . . .
H52C H 0.759333 0.863619 0.168833 0.106 Uiso 1 1 calc R U . . .
C53 C 0.6934(3) 1.0576(6) 0.2466(2) 0.0591(14) Uani 1 1 d . . . . .
H53A H 0.719682 1.139351 0.231751 0.089 Uiso 1 1 calc R U . . .
H53B H 0.636696 1.065239 0.239431 0.089 Uiso 1 1 calc R U . . .
H53C H 0.705213 1.064712 0.279483 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7215(3) 0.9119(6) 0.23042(16) 0.0422(11) 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 0.0181 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'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 93.20(12) . . ?
N2 Fe1 N1 73.79(13) . . ?
N2 Fe1 N4 113.76(13) . . ?
N5 Fe1 N1 117.56(13) . . ?
N5 Fe1 N2 166.99(13) . . ?
N5 Fe1 N4 73.49(12) . . ?
O1 Fe1 N1 147.00(12) . . ?
O1 Fe1 N2 73.62(12) . . ?
O1 Fe1 N4 95.20(12) . . ?
O1 Fe1 N5 95.41(12) . . ?
O1 Fe1 O2 92.83(13) . . ?
O2 Fe1 N1 97.43(12) . . ?
O2 Fe1 N2 99.52(12) . . ?
O2 Fe1 N4 146.69(12) . . ?
O2 Fe1 N5 73.60(12) . . ?
C2 N1 Fe1 130.5(3) . . ?
C2 N1 C6 116.7(4) . . ?
C6 N1 Fe1 112.8(3) . . ?
N3 N2 Fe1 118.5(2) . . ?
C7 N2 Fe1 121.4(3) . . ?
C7 N2 N3 120.1(3) . . ?
C8 N3 N2 107.3(3) . . ?
C26 N4 Fe1 131.2(3) . . ?
C26 N4 C30 116.1(4) . . ?
C30 N4 Fe1 112.6(3) . . ?
N6 N5 Fe1 119.2(2) . . ?
C31 N5 Fe1 121.8(3) . . ?
C31 N5 N6 119.0(3) . . ?
C32 N6 N5 107.0(3) . . ?
C8 O1 Fe1 115.0(3) . . ?
C32 O2 Fe1 113.5(3) . . ?
N1 C2 Br1 116.4(3) . . ?
N1 C2 C3 124.9(4) . . ?
C3 C2 Br1 118.6(3) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(4) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.7(4) . . ?
N1 C6 C7 115.9(4) . . ?
C5 C6 C7 122.4(4) . . ?
N2 C7 C6 116.1(4) . . ?
N2 C7 H7 121.9 . . ?
C6 C7 H7 121.9 . . ?
N3 C8 C9 117.0(3) . . ?
O1 C8 N3 125.2(4) . . ?
O1 C8 C9 117.7(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 C22 119.4(4) . . ?
C22 C9 C8 121.1(4) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 123.2(5) . . ?
C11 C12 C23 118.9(4) . . ?
C23 C12 C13 117.9(5) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 122.4(5) . . ?
C16 C15 C24 119.4(6) . . ?
C24 C15 C14 118.1(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(6) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 122.5(5) . . ?
C18 C19 C24 119.1(5) . . ?
C24 C19 C20 118.4(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C9 C22 C21 123.1(4) . . ?
C9 C22 C23 119.2(4) . . ?
C23 C22 C21 117.7(4) . . ?
C22 C23 C12 120.0(4) . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 C12 119.7(4) . . ?
C15 C24 C23 120.3(5) . . ?
C19 C24 C15 119.5(5) . . ?
C19 C24 C23 120.2(4) . . ?
N4 C26 Br2 115.4(3) . . ?
N4 C26 C27 125.2(4) . . ?
C27 C26 Br2 119.3(4) . . ?
C26 C27 H27 121.1 . . ?
C26 C27 C28 117.7(5) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
N4 C30 C29 122.4(4) . . ?
N4 C30 C31 115.4(4) . . ?
C29 C30 C31 122.2(4) . . ?
N5 C31 C30 116.7(4) . . ?
N5 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
N6 C32 C33 116.7(3) . . ?
O2 C32 N6 125.8(4) . . ?
O2 C32 C33 117.4(4) . . ?
C34 C33 C32 125.4(4) . . ?
C46 C33 C32 115.5(4) . . ?
C46 C33 C34 119.0(4) . . ?
C33 C34 C35 124.1(4) . . ?
C33 C34 C47 118.2(4) . . ?
C47 C34 C35 117.7(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.5(4) . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 123.0(4) . . ?
C38 C37 C48 118.7(4) . . ?
C48 C37 C36 118.3(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 122.5(4) . . ?
C40 C41 C48 118.6(4) . . ?
C48 C41 C42 118.9(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 121.3(4) . . ?
C45 C44 C47 119.0(4) . . ?
C47 C44 C43 119.8(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C33 C46 H46 118.9 . . ?
C45 C46 C33 122.2(4) . . ?
C45 C46 H46 118.9 . . ?
C34 C47 C48 120.2(4) . . ?
C44 C47 C34 120.9(4) . . ?
C44 C47 C48 118.9(4) . . ?
C37 C48 C41 120.2(4) . . ?
C37 C48 C47 120.1(4) . . ?
C41 C48 C47 119.7(4) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O3 C51 C49 121.6(6) . . ?
O3 C51 C50 121.4(5) . . ?
C50 C51 C49 117.0(5) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O4 C54 C52 121.2(5) . . ?
O4 C54 C53 121.1(5) . . ?
C53 C54 C52 117.7(5) . . ?
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
Fe1 N1 2.253(3) . ?
Fe1 N2 2.103(3) . ?
Fe1 N4 2.276(3) . ?
Fe1 N5 2.092(3) . ?
Fe1 O1 2.062(3) . ?
Fe1 O2 2.091(3) . ?
Br1 C2 1.890(5) . ?
Br2 C26 1.893(4) . ?
N1 C2 1.329(5) . ?
N1 C6 1.367(5) . ?
N2 N3 1.389(5) . ?
N2 C7 1.277(5) . ?
N3 C8 1.329(5) . ?
N4 C26 1.332(6) . ?
N4 C30 1.371(5) . ?
N5 N6 1.383(5) . ?
N5 C31 1.285(5) . ?
N6 C32 1.340(5) . ?
O1 C8 1.278(5) . ?
O2 C32 1.273(5) . ?
O3 C51 1.198(6) . ?
O4 C54 1.203(6) . ?
C2 C3 1.373(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(6) . ?
C6 C7 1.457(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.483(6) . ?
C9 C10 1.387(6) . ?
C9 C22 1.415(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C12 C13 1.431(7) . ?
C12 C23 1.425(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.324(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.443(9) . ?
C15 C16 1.393(9) . ?
C15 C24 1.419(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.401(7) . ?
C19 C20 1.423(7) . ?
C19 C24 1.418(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.347(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.437(6) . ?
C22 C23 1.420(6) . ?
C23 C24 1.421(7) . ?
C26 C27 1.375(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C30 C31 1.452(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.497(6) . ?
C33 C34 1.419(6) . ?
C33 C46 1.399(6) . ?
C34 C35 1.437(6) . ?
C34 C47 1.428(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.356(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.421(7) . ?
C37 C38 1.404(6) . ?
C37 C48 1.409(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(7) . ?
C41 C42 1.432(7) . ?
C41 C48 1.424(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.332(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.437(6) . ?
C44 C45 1.394(6) . ?
C44 C47 1.411(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.436(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C51 1.478(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.458(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C54 1.482(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.478(7) . ?
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
Fe1 N1 C2 Br1 -3.7(5) . . . . ?
Fe1 N1 C2 C3 175.6(4) . . . . ?
Fe1 N1 C6 C5 -177.9(4) . . . . ?
Fe1 N1 C6 C7 0.5(5) . . . . ?
Fe1 N2 N3 C8 4.6(4) . . . . ?
Fe1 N2 C7 C6 -1.3(6) . . . . ?
Fe1 N4 C26 Br2 0.2(5) . . . . ?
Fe1 N4 C26 C27 179.9(3) . . . . ?
Fe1 N4 C30 C29 179.2(3) . . . . ?
Fe1 N4 C30 C31 -1.9(4) . . . . ?
Fe1 N5 N6 C32 5.4(4) . . . . ?
Fe1 N5 C31 C30 0.9(5) . . . . ?
Fe1 O1 C8 N3 -4.2(6) . . . . ?
Fe1 O1 C8 C9 176.3(3) . . . . ?
Fe1 O2 C32 N6 -9.3(5) . . . . ?
Fe1 O2 C32 C33 175.4(3) . . . . ?
Br1 C2 C3 C4 -178.4(4) . . . . ?
Br2 C26 C27 C28 178.4(4) . . . . ?
N1 C2 C3 C4 2.3(8) . . . . ?
N1 C6 C7 N2 0.4(6) . . . . ?
N2 N3 C8 O1 -0.2(6) . . . . ?
N2 N3 C8 C9 179.3(3) . . . . ?
N3 N2 C7 C6 180.0(4) . . . . ?
N3 C8 C9 C10 -46.2(6) . . . . ?
N3 C8 C9 C22 136.8(4) . . . . ?
N4 C26 C27 C28 -1.3(7) . . . . ?
N4 C30 C31 N5 0.8(5) . . . . ?
N5 N6 C32 O2 2.8(5) . . . . ?
N5 N6 C32 C33 178.1(3) . . . . ?
N6 N5 C31 C30 -178.1(3) . . . . ?
N6 C32 C33 C34 28.2(6) . . . . ?
N6 C32 C33 C46 -149.8(4) . . . . ?
O1 C8 C9 C10 133.3(4) . . . . ?
O1 C8 C9 C22 -43.7(6) . . . . ?
O2 C32 C33 C34 -156.1(4) . . . . ?
O2 C32 C33 C46 25.9(5) . . . . ?
C2 N1 C6 C5 -0.7(6) . . . . ?
C2 N1 C6 C7 177.7(4) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C4 C5 C6 N1 1.0(8) . . . . ?
C4 C5 C6 C7 -177.3(5) . . . . ?
C5 C6 C7 N2 178.8(4) . . . . ?
C6 N1 C2 Br1 179.7(3) . . . . ?
C6 N1 C2 C3 -1.0(7) . . . . ?
C7 N2 N3 C8 -176.5(4) . . . . ?
C8 C9 C10 C11 -175.7(4) . . . . ?
C8 C9 C22 C21 -5.5(6) . . . . ?
C8 C9 C22 C23 176.3(4) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C9 C22 C23 C12 0.1(6) . . . . ?
C9 C22 C23 C24 -179.8(4) . . . . ?
C10 C9 C22 C21 177.5(4) . . . . ?
C10 C9 C22 C23 -0.7(6) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
C10 C11 C12 C23 0.7(7) . . . . ?
C11 C12 C13 C14 -179.0(5) . . . . ?
C11 C12 C23 C22 -0.1(6) . . . . ?
C11 C12 C23 C24 179.8(4) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C12 C23 C24 C15 -1.4(6) . . . . ?
C12 C23 C24 C19 177.7(4) . . . . ?
C13 C12 C23 C22 -179.0(4) . . . . ?
C13 C12 C23 C24 0.9(6) . . . . ?
C13 C14 C15 C16 -178.3(6) . . . . ?
C13 C14 C15 C24 -0.3(8) . . . . ?
C14 C15 C16 C17 177.6(5) . . . . ?
C14 C15 C24 C19 -178.0(5) . . . . ?
C14 C15 C24 C23 1.1(7) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C15 C24 C19 0.0(7) . . . . ?
C16 C15 C24 C23 179.1(5) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 179.9(5) . . . . ?
C17 C18 C19 C24 -0.2(8) . . . . ?
C18 C19 C20 C21 -179.4(5) . . . . ?
C18 C19 C24 C15 0.3(7) . . . . ?
C18 C19 C24 C23 -178.9(4) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C20 C19 C24 C15 -179.8(4) . . . . ?
C20 C19 C24 C23 1.1(6) . . . . ?
C20 C21 C22 C9 -178.4(4) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C12 -178.2(4) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C22 C9 C10 C11 1.3(7) . . . . ?
C22 C23 C24 C15 178.5(4) . . . . ?
C22 C23 C24 C19 -2.4(6) . . . . ?
C23 C12 C13 C14 -0.1(8) . . . . ?
C24 C15 C16 C17 -0.4(8) . . . . ?
C24 C19 C20 C21 0.7(7) . . . . ?
C26 N4 C30 C29 -3.4(6) . . . . ?
C26 N4 C30 C31 175.5(3) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 N4 2.0(7) . . . . ?
C28 C29 C30 C31 -176.8(4) . . . . ?
C29 C30 C31 N5 179.7(4) . . . . ?
C30 N4 C26 Br2 -176.6(3) . . . . ?
C30 N4 C26 C27 3.1(6) . . . . ?
C31 N5 N6 C32 -175.6(4) . . . . ?
C32 C33 C34 C35 8.0(6) . . . . ?
C32 C33 C34 C47 -173.2(4) . . . . ?
C32 C33 C46 C45 174.1(4) . . . . ?
C33 C34 C35 C36 -178.4(4) . . . . ?
C33 C34 C47 C44 -1.4(6) . . . . ?
C33 C34 C47 C48 176.6(3) . . . . ?
C34 C33 C46 C45 -4.0(6) . . . . ?
C34 C35 C36 C37 0.3(7) . . . . ?
C34 C47 C48 C37 3.2(6) . . . . ?
C34 C47 C48 C41 -177.4(4) . . . . ?
C35 C34 C47 C44 177.4(4) . . . . ?
C35 C34 C47 C48 -4.6(5) . . . . ?
C35 C36 C37 C38 178.0(4) . . . . ?
C35 C36 C37 C48 -1.8(7) . . . . ?
C36 C37 C38 C39 179.5(5) . . . . ?
C36 C37 C48 C41 -179.4(4) . . . . ?
C36 C37 C48 C47 0.0(6) . . . . ?
C37 C38 C39 C40 0.7(8) . . . . ?
C38 C37 C48 C41 0.7(6) . . . . ?
C38 C37 C48 C47 -179.8(4) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C40 C41 C42 -178.8(4) . . . . ?
C39 C40 C41 C48 0.8(7) . . . . ?
C40 C41 C42 C43 179.2(4) . . . . ?
C40 C41 C48 C37 -0.8(6) . . . . ?
C40 C41 C48 C47 179.8(4) . . . . ?
C41 C42 C43 C44 1.3(7) . . . . ?
C42 C41 C48 C37 178.8(4) . . . . ?
C42 C41 C48 C47 -0.7(6) . . . . ?
C42 C43 C44 C45 179.8(4) . . . . ?
C42 C43 C44 C47 -1.2(6) . . . . ?
C43 C44 C45 C46 -177.4(4) . . . . ?
C43 C44 C47 C34 178.3(4) . . . . ?
C43 C44 C47 C48 0.2(6) . . . . ?
C44 C45 C46 C33 -0.2(6) . . . . ?
C44 C47 C48 C37 -178.8(4) . . . . ?
C44 C47 C48 C41 0.7(6) . . . . ?
C45 C44 C47 C34 -2.7(6) . . . . ?
C45 C44 C47 C48 179.2(4) . . . . ?
C46 C33 C34 C35 -174.1(4) . . . . ?
C46 C33 C34 C47 4.7(5) . . . . ?
C47 C34 C35 C36 2.9(6) . . . . ?
C47 C44 C45 C46 3.6(6) . . . . ?
C48 C37 C38 C39 -0.7(7) . . . . ?
C48 C41 C42 C43 -0.3(6) . . . . ?
