_publ_section_references
;
Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R (1999).
SIR97, J. Appl. Cryst. 32, 115-119.

Bruker (2009). SAINT V7.68A, Bruker AXS, Inc., Madison, WI, USA.

Bruker (2010). APEX2 V2010.3-0, Bruker AXS, Inc., Madison, WI, USA.

Sheldrick, G. M. (2008). TWINABS V2008/4, University of G\"ottingen, Germany.

Sheldrick, G. M. (2008). Acta. Cryst. A64, 112-122.

;
 
data_holtd26 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             holtd26 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C33 H49 Br Fe N2 O' 
_chemical_formula_sum 
 'C33 H49 Br Fe N2 O' 
_chemical_formula_weight          625.50 
  
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' 
 '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' 
 'Fe'  'Fe'   0.3463   0.8444 
 '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' 
  
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 1 21/n 1' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    10.154(3) 
_cell_length_b                    14.784(4) 
_cell_length_c                    21.700(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.489(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3251.5(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100.0(1) 
_cell_measurement_reflns_used     3900 
_cell_measurement_theta_min       2.57 
_cell_measurement_theta_max       32.50 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.36 
_exptl_crystal_size_mid           0.32 
_exptl_crystal_size_min           0.26 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.278 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1320 
_exptl_absorpt_coefficient_mu     1.719 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.5766 
_exptl_absorpt_correction_T_max   0.6635 
_exptl_absorpt_process_details    'TWINABS (Sheldrick, 2008)' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       100.0(1) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART APEX II CCD Platform' 
_diffrn_measurement_method        'area detector, \w scans per \f' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             128170 
_diffrn_reflns_av_R_equivalents   0.0718 
_diffrn_reflns_av_sigmaI/netI     0.0546 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          1.67 
_diffrn_reflns_theta_max          32.57 
_reflns_number_total              11774 
_reflns_number_gt                 9501 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX2 (Bruker, 2010)' 
_computing_cell_refinement        'SAINT (Bruker, 2009)' 
_computing_data_reduction         'SAINT (Bruker, 2009)' 
_computing_structure_solution     'SIR97 (Altomare et al., 1999)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)' 
_computing_publication_material   'SHELXTL (Sheldrick, 2008)' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The structure was refined as a non-merohedral twin.  Application of twin 
 law, [ 1 0 0 / 0 -1 0 / -0.259 0 -1 ], a 180 degree rotation about direct 
 lattice [ 1 0 0 ], reduced the R1 residual from 7.6% to 5.3%.  There were 
 8902 unique reflections solely in the first component,  8801 unique 
 reflections solely in the second component, and 9493 unique overlapping 
 reflections.  The mass ratio of the two components refined to 87:13.

 One methyl group (C51) was modeled for rotational disorder (50:50).
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+6.1512P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11774 
_refine_ls_number_parameters      354 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0689 
_refine_ls_R_factor_gt            0.0531 
_refine_ls_wR_factor_ref          0.1340 
_refine_ls_wR_factor_gt           0.1301 
_refine_ls_goodness_of_fit_ref    1.160 
_refine_ls_restrained_S_all       1.160 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe1 Fe 0.34059(4) 0.13205(3) 0.752264(17) 0.01311(8) Uani 1 1 d . . . 
Br1 Br 0.10765(3) 0.16436(2) 0.748499(15) 0.02254(7) Uani 1 1 d . . . 
N11 N 0.4248(2) 0.06566(15) 0.82456(10) 0.0148(4) Uani 1 1 d . . . 
N21 N 0.4165(2) 0.05038(16) 0.68969(10) 0.0144(4) Uani 1 1 d . . . 
C11 C 0.4816(3) -0.0770(2) 0.87880(14) 0.0236(6) Uani 1 1 d . . . 
H11A H 0.4007 -0.0846 0.9007 0.035 Uiso 1 1 calc R . . 
H11B H 0.5478 -0.0452 0.9055 0.035 Uiso 1 1 calc R . . 
H11C H 0.5157 -0.1366 0.8679 0.035 Uiso 1 1 calc R . . 
C21 C 0.4518(3) -0.02251(18) 0.82063(12) 0.0159(5) Uani 1 1 d . . . 
C31 C 0.4528(3) -0.06994(18) 0.76472(13) 0.0178(5) Uani 1 1 d . . . 
H31A H 0.4573 -0.1340 0.7680 0.021 Uiso 1 1 calc R . . 
C41 C 0.4480(3) -0.03488(18) 0.70413(13) 0.0167(5) Uani 1 1 d . . . 
C51 C 0.4847(3) -0.1006(2) 0.65484(14) 0.0249(6) Uani 1 1 d . . . 
H51A H 0.5315 -0.1522 0.6741 0.037 Uiso 0.50 1 calc PR . . 
H51B H 0.5419 -0.0703 0.6264 0.037 Uiso 0.50 1 calc PR . . 
H51C H 0.4045 -0.1219 0.6319 0.037 Uiso 0.50 1 calc PR . . 
H51T H 0.4537 -0.0774 0.6142 0.037 Uiso 0.50 1 calc PR . . 
H51O H 0.4434 -0.1593 0.6619 0.037 Uiso 0.50 1 calc PR . . 
H51M H 0.5808 -0.1078 0.6564 0.037 Uiso 0.50 1 calc PR . . 
C12 C 0.4620(3) 0.11247(18) 0.88113(12) 0.0171(5) Uani 1 1 d . . . 
C22 C 0.5904(3) 0.1476(2) 0.88858(13) 0.0220(6) Uani 1 1 d . . . 
C32 C 0.6266(4) 0.1948(2) 0.94289(15) 0.0293(7) Uani 1 1 d . . . 
H32A H 0.7137 0.2180 0.9488 0.035 Uiso 1 1 calc R . . 
C42 C 0.5388(4) 0.2083(2) 0.98782(15) 0.0303(7) Uani 1 1 d . . . 
H42A H 0.5652 0.2405 1.0244 0.036 Uiso 1 1 calc R . . 
C52 C 0.4119(4) 0.1746(2) 0.97949(13) 0.0264(6) Uani 1 1 d . . . 
H52A H 0.3516 0.1849 1.0105 0.032 Uiso 1 1 calc R . . 
C62 C 0.3697(3) 0.1257(2) 0.92659(12) 0.0196(5) Uani 1 1 d . . . 
C72 C 0.6904(3) 0.1342(3) 0.83973(15) 0.0295(7) Uani 1 1 d . . . 
H72A H 0.6398 0.1199 0.7999 0.035 Uiso 1 1 calc R . . 
C82 C 0.7822(4) 0.0546(3) 0.8550(2) 0.0424(9) Uani 1 1 d . . . 
H82A H 0.7307 -0.0014 0.8551 0.064 Uiso 1 1 calc R . . 
H82B H 0.8268 0.0638 0.8959 0.064 Uiso 1 1 calc R . . 
H82C H 0.8481 0.0504 0.8240 0.064 Uiso 1 1 calc R . . 
C92 C 0.7701(3) 0.2197(3) 0.82947(19) 0.0359(8) Uani 1 1 d . . . 
H92A H 0.7099 0.2702 0.8197 0.054 Uiso 1 1 calc R . . 
H92B H 0.8268 0.2102 0.7951 0.054 Uiso 1 1 calc R . . 
H92C H 0.8249 0.2337 0.8670 0.054 Uiso 1 1 calc R . . 
C102 C 0.2309(3) 0.0901(2) 0.92005(14) 0.0250(6) Uani 1 1 d . . . 
H10A H 0.2195 0.0581 0.8795 0.030 Uiso 1 1 calc R . . 
C112 C 0.1304(4) 0.1669(3) 0.91980(18) 0.0427(10) Uani 1 1 d . . . 
H11D H 0.1475 0.2097 0.8867 0.064 Uiso 1 1 calc R . . 
H11E H 0.1378 0.1984 0.9596 0.064 Uiso 1 1 calc R . . 
H11F H 0.0412 0.1421 0.9129 0.064 Uiso 1 1 calc R . . 
C122 C 0.2039(4) 0.0216(3) 0.9710(2) 0.0455(10) Uani 1 1 d . . . 
H12A H 0.2734 -0.0245 0.9732 0.068 Uiso 1 1 calc R . . 
H12B H 0.1182 -0.0073 0.9617 0.068 Uiso 1 1 calc R . . 
H12C H 0.2030 0.0531 1.0108 0.068 Uiso 1 1 calc R . . 
C13 C 0.4260(3) 0.08193(19) 0.62735(12) 0.0157(5) Uani 1 1 d . . . 
C23 C 0.5372(3) 0.1327(2) 0.61299(13) 0.0212(5) Uani 1 1 d . . . 
C33 C 0.5424(3) 0.1663(3) 0.55313(14) 0.0290(7) Uani 1 1 d . . . 
H33A H 0.6172 0.2002 0.5425 0.035 Uiso 1 1 calc R . . 
C43 C 0.4407(4) 0.1510(3) 0.50892(14) 0.0309(7) Uani 1 1 d . . . 
H43A H 0.4458 0.1748 0.4685 0.037 Uiso 1 1 calc R . . 
C53 C 0.3327(3) 0.1016(2) 0.52348(13) 0.0260(6) Uani 1 1 d . . . 
H53A H 0.2637 0.0913 0.4927 0.031 Uiso 1 1 calc R . . 
C63 C 0.3220(3) 0.0660(2) 0.58278(13) 0.0198(5) Uani 1 1 d . . . 
C73 C 0.6496(3) 0.1509(2) 0.66135(14) 0.0250(6) Uani 1 1 d . . . 
H73A H 0.6090 0.1624 0.7015 0.030 Uiso 1 1 calc R . . 
C83 C 0.7323(4) 0.2348(3) 0.64690(19) 0.0460(11) Uani 1 1 d . . . 
H83A H 0.7918 0.2494 0.6828 0.069 Uiso 1 1 calc R . . 
H83B H 0.6735 0.2862 0.6375 0.069 Uiso 1 1 calc R . . 
H83C H 0.7842 0.2222 0.6113 0.069 Uiso 1 1 calc R . . 
C93 C 0.7399(3) 0.0689(3) 0.6706(2) 0.0383(9) Uani 1 1 d . . . 
H93A H 0.6902 0.0184 0.6870 0.057 Uiso 1 1 calc R . . 
H93B H 0.8141 0.0842 0.6997 0.057 Uiso 1 1 calc R . . 
H93C H 0.7735 0.0514 0.6309 0.057 Uiso 1 1 calc R . . 
C103 C 0.2008(3) 0.0120(2) 0.59605(14) 0.0249(6) Uani 1 1 d . . . 
H10B H 0.2095 -0.0078 0.6402 0.030 Uiso 1 1 calc R . . 
C113 C 0.0759(3) 0.0691(3) 0.58685(17) 0.0355(8) Uani 1 1 d . . . 
H11G H 0.0825 0.1216 0.6144 0.053 Uiso 1 1 calc R . . 
H11H H -0.0009 0.0326 0.5963 0.053 Uiso 1 1 calc R . . 
H11I H 0.0660 0.0898 0.5439 0.053 Uiso 1 1 calc R . . 
C123 C 0.1863(4) -0.0728(3) 0.55539(19) 0.0418(9) Uani 1 1 d . . . 
H12D H 0.2614 -0.1132 0.5647 0.063 Uiso 1 1 calc R . . 
H12E H 0.1841 -0.0551 0.5118 0.063 Uiso 1 1 calc R . . 
H12F H 0.1042 -0.1041 0.5637 0.063 Uiso 1 1 calc R . . 
O1 O 0.4085(2) 0.26187(13) 0.74176(10) 0.0196(4) Uani 1 1 d . . . 
C14 C 0.4184(3) 0.3267(2) 0.79204(16) 0.0266(6) Uani 1 1 d . . . 
H14A H 0.4739 0.3030 0.8275 0.032 Uiso 1 1 calc R . . 
H14B H 0.3301 0.3422 0.8060 0.032 Uiso 1 1 calc R . . 
C24 C 0.4821(4) 0.4078(2) 0.76363(19) 0.0338(8) Uani 1 1 d . . . 
H24A H 0.5787 0.3996 0.7625 0.041 Uiso 1 1 calc R . . 
H24B H 0.4642 0.4639 0.7866 0.041 Uiso 1 1 calc R . . 
C34 C 0.4156(5) 0.4101(3) 0.6984(2) 0.0414(9) Uani 1 1 d . . . 
H34A H 0.3390 0.4516 0.6965 0.050 Uiso 1 1 calc R . . 
H34B H 0.4785 0.4301 0.6681 0.050 Uiso 1 1 calc R . . 
C44 C 0.3715(4) 0.3135(2) 0.68556(16) 0.0305(7) Uani 1 1 d . . . 
H44A H 0.2749 0.3109 0.6762 0.037 Uiso 1 1 calc R . . 
H44B H 0.4160 0.2886 0.6499 0.037 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.01402(16) 0.01106(15) 0.01424(15) 0.00045(13) 0.00083(13) 0.00117(13) 
Br1 0.01481(12) 0.01894(13) 0.03384(15) -0.00040(12) 0.00116(11) 0.00323(10) 
N11 0.0163(10) 0.0142(10) 0.0139(9) 0.0002(8) 0.0007(8) -0.0001(8) 
N21 0.0131(10) 0.0160(10) 0.0142(9) -0.0006(8) 0.0008(8) 0.0002(8) 
C11 0.0326(16) 0.0167(12) 0.0214(13) 0.0048(10) -0.0002(12) 0.0015(12) 
C21 0.0144(11) 0.0145(11) 0.0188(11) 0.0030(9) -0.0003(9) 0.0010(9) 
C31 0.0197(12) 0.0119(11) 0.0216(12) 0.0016(9) -0.0007(10) 0.0001(10) 
C41 0.0151(11) 0.0139(11) 0.0208(12) -0.0034(9) -0.0007(10) 0.0004(9) 
C51 0.0289(16) 0.0207(13) 0.0252(14) -0.0064(11) 0.0014(12) 0.0088(12) 
C12 0.0217(13) 0.0142(12) 0.0147(11) 0.0010(9) -0.0035(10) 0.0004(10) 
C22 0.0246(14) 0.0218(14) 0.0188(12) 0.0038(10) -0.0049(10) -0.0053(11) 
C32 0.0361(18) 0.0269(15) 0.0236(14) 0.0032(12) -0.0091(13) -0.0112(14) 
C42 0.046(2) 0.0225(15) 0.0212(14) -0.0031(11) -0.0088(13) -0.0002(14) 
C52 0.0391(18) 0.0225(15) 0.0171(12) -0.0030(11) -0.0014(12) 0.0101(13) 
C62 0.0235(13) 0.0194(13) 0.0158(11) 0.0009(10) 0.0003(10) 0.0041(11) 
C72 0.0251(15) 0.0395(18) 0.0232(13) 0.0022(13) -0.0036(12) -0.0158(14) 
C82 0.039(2) 0.034(2) 0.056(2) 0.0001(18) 0.0114(19) -0.0012(17) 
C92 0.0190(15) 0.0371(19) 0.051(2) 0.0160(17) 0.0002(15) -0.0072(14) 
C102 0.0200(14) 0.0326(17) 0.0229(13) -0.0037(12) 0.0061(11) 0.0050(12) 
C112 0.0333(19) 0.059(3) 0.0353(18) -0.0131(18) -0.0019(15) 0.0211(19) 
C122 0.036(2) 0.058(3) 0.044(2) 0.010(2) 0.0142(17) -0.003(2) 
C13 0.0157(12) 0.0172(12) 0.0143(10) -0.0004(9) 0.0026(9) 0.0018(10) 
C23 0.0185(12) 0.0274(14) 0.0180(12) 0.0001(11) 0.0035(10) -0.0009(11) 
C33 0.0259(15) 0.0401(19) 0.0215(13) 0.0060(13) 0.0062(12) -0.0064(14) 
C43 0.0339(17) 0.044(2) 0.0154(12) 0.0042(12) 0.0038(12) -0.0037(15) 
C53 0.0252(15) 0.0374(18) 0.0150(12) -0.0013(11) -0.0016(11) -0.0005(13) 
C63 0.0202(13) 0.0216(13) 0.0174(12) -0.0009(10) 0.0005(10) 0.0015(11) 
C73 0.0205(13) 0.0338(17) 0.0207(13) 0.0021(12) 0.0012(11) -0.0029(12) 
C83 0.041(2) 0.056(3) 0.040(2) 0.0131(19) -0.0066(17) -0.029(2) 
C93 0.0149(14) 0.052(2) 0.048(2) -0.0030(18) 0.0001(14) 0.0015(15) 
C103 0.0222(14) 0.0298(16) 0.0218(13) 0.0022(12) -0.0048(11) -0.0052(12) 
C113 0.0217(15) 0.055(2) 0.0295(16) 0.0064(16) -0.0008(13) 0.0029(16) 
C123 0.045(2) 0.034(2) 0.044(2) -0.0040(16) -0.0159(18) -0.0105(17) 
O1 0.0216(10) 0.0111(8) 0.0264(10) 0.0013(7) 0.0038(8) 0.0018(7) 
C14 0.0286(15) 0.0181(14) 0.0330(16) -0.0054(12) 0.0013(12) -0.0003(12) 
C24 0.0279(17) 0.0158(14) 0.057(2) 0.0037(14) 0.0012(16) -0.0030(12) 
C34 0.049(2) 0.0220(17) 0.053(2) 0.0125(16) 0.0041(19) -0.0062(16) 
C44 0.0392(19) 0.0234(15) 0.0293(15) 0.0098(12) 0.0065(14) 0.0014(14) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 N11 1.998(2) . ? 
Fe1 N21 2.006(2) . ? 
Fe1 O1 2.057(2) . ? 
Fe1 Br1 2.4096(7) . ? 
N11 C21 1.336(4) . ? 
N11 C12 1.439(3) . ? 
N21 C41 1.333(4) . ? 
N21 C13 1.440(3) . ? 
C11 C21 1.513(4) . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C21 C31 1.402(4) . ? 
C31 C41 1.411(4) . ? 
C31 H31A 0.9500 . ? 
C41 C51 1.508(4) . ? 
C51 H51A 0.9800 . ? 
C51 H51B 0.9800 . ? 
C51 H51C 0.9800 . ? 
C51 H51T 0.9800 . ? 
C51 H51O 0.9800 . ? 
C51 H51M 0.9800 . ? 
C12 C22 1.404(4) . ? 
C12 C62 1.414(4) . ? 
C22 C32 1.399(4) . ? 
C22 C72 1.524(5) . ? 
C32 C42 1.375(5) . ? 
C32 H32A 0.9500 . ? 
C42 C52 1.383(5) . ? 
C42 H42A 0.9500 . ? 
C52 C62 1.401(4) . ? 
C52 H52A 0.9500 . ? 
C62 C102 1.503(5) . ? 
C72 C92 1.525(5) . ? 
C72 C82 1.525(6) . ? 
C72 H72A 1.0000 . ? 
C82 H82A 0.9800 . ? 
C82 H82B 0.9800 . ? 
C82 H82C 0.9800 . ? 
C92 H92A 0.9800 . ? 
C92 H92B 0.9800 . ? 
C92 H92C 0.9800 . ? 
C102 C112 1.527(5) . ? 
C102 C122 1.536(5) . ? 
C102 H10A 1.0000 . ? 
C112 H11D 0.9800 . ? 
C112 H11E 0.9800 . ? 
C112 H11F 0.9800 . ? 
C122 H12A 0.9800 . ? 
C122 H12B 0.9800 . ? 
C122 H12C 0.9800 . ? 
C13 C23 1.407(4) . ? 
C13 C63 1.407(4) . ? 
C23 C33 1.394(4) . ? 
C23 C73 1.526(4) . ? 
C33 C43 1.385(5) . ? 
C33 H33A 0.9500 . ? 
C43 C53 1.370(5) . ? 
C43 H43A 0.9500 . ? 
C53 C63 1.401(4) . ? 
C53 H53A 0.9500 . ? 
C63 C103 1.510(4) . ? 
C73 C93 1.526(5) . ? 
C73 C83 1.542(5) . ? 
C73 H73A 1.0000 . ? 
C83 H83A 0.9800 . ? 
C83 H83B 0.9800 . ? 
C83 H83C 0.9800 . ? 
C93 H93A 0.9800 . ? 
C93 H93B 0.9800 . ? 
C93 H93C 0.9800 . ? 
C103 C113 1.527(5) . ? 
C103 C123 1.534(5) . ? 
C103 H10B 1.0000 . ? 
C113 H11G 0.9800 . ? 
C113 H11H 0.9800 . ? 
C113 H11I 0.9800 . ? 
C123 H12D 0.9800 . ? 
C123 H12E 0.9800 . ? 
C123 H12F 0.9800 . ? 
O1 C14 1.452(4) . ? 
O1 C44 1.468(4) . ? 
C14 C24 1.511(5) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C24 C34 1.530(6) . ? 
C24 H24A 0.9900 . ? 
C24 H24B 0.9900 . ? 
C34 C44 1.518(5) . ? 
C34 H34A 0.9900 . ? 
C34 H34B 0.9900 . ? 
C44 H44A 0.9900 . ? 
C44 H44B 0.9900 . ? 
  
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 
N11 Fe1 N21 94.13(10) . . ? 
N11 Fe1 O1 114.51(9) . . ? 
N21 Fe1 O1 109.97(9) . . ? 
N11 Fe1 Br1 119.76(7) . . ? 
N21 Fe1 Br1 120.88(7) . . ? 
O1 Fe1 Br1 98.42(6) . . ? 
C21 N11 C12 118.7(2) . . ? 
C21 N11 Fe1 120.58(18) . . ? 
C12 N11 Fe1 120.72(17) . . ? 
C41 N21 C13 119.9(2) . . ? 
C41 N21 Fe1 120.45(18) . . ? 
C13 N21 Fe1 119.43(17) . . ? 
C21 C11 H11A 109.5 . . ? 
C21 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C21 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
N11 C21 C31 123.8(2) . . ? 
N11 C21 C11 119.9(2) . . ? 
C31 C21 C11 116.4(2) . . ? 
C21 C31 C41 128.4(3) . . ? 
C21 C31 H31A 115.8 . . ? 
C41 C31 H31A 115.8 . . ? 
N21 C41 C31 124.1(2) . . ? 
N21 C41 C51 120.6(3) . . ? 
C31 C41 C51 115.4(2) . . ? 
C41 C51 H51A 109.5 . . ? 
C41 C51 H51B 109.5 . . ? 
H51A C51 H51B 109.5 . . ? 
C41 C51 H51C 109.5 . . ? 
H51A C51 H51C 109.5 . . ? 
H51B C51 H51C 109.5 . . ? 
C41 C51 H51T 109.5 . . ? 
H51A C51 H51T 141.1 . . ? 
H51B C51 H51T 56.3 . . ? 
H51C C51 H51T 56.3 . . ? 
C41 C51 H51O 109.5 . . ? 
H51A C51 H51O 56.3 . . ? 
H51B C51 H51O 141.1 . . ? 
H51C C51 H51O 56.3 . . ? 
H51T C51 H51O 109.5 . . ? 
C41 C51 H51M 109.5 . . ? 
H51A C51 H51M 56.3 . . ? 
H51B C51 H51M 56.3 . . ? 
H51C C51 H51M 141.1 . . ? 
H51T C51 H51M 109.5 . . ? 
H51O C51 H51M 109.5 . . ? 
C22 C12 C62 121.2(3) . . ? 
C22 C12 N11 118.0(3) . . ? 
C62 C12 N11 120.7(3) . . ? 
C32 C22 C12 118.4(3) . . ? 
C32 C22 C72 119.9(3) . . ? 
C12 C22 C72 121.7(3) . . ? 
C42 C32 C22 121.4(3) . . ? 
C42 C32 H32A 119.3 . . ? 
C22 C32 H32A 119.3 . . ? 
C32 C42 C52 119.6(3) . . ? 
C32 C42 H42A 120.2 . . ? 
C52 C42 H42A 120.2 . . ? 
C42 C52 C62 121.9(3) . . ? 
C42 C52 H52A 119.0 . . ? 
C62 C52 H52A 119.0 . . ? 
C52 C62 C12 117.4(3) . . ? 
C52 C62 C102 119.7(3) . . ? 
C12 C62 C102 122.9(3) . . ? 
C22 C72 C92 112.1(3) . . ? 
C22 C72 C82 111.9(3) . . ? 
C92 C72 C82 110.4(3) . . ? 
C22 C72 H72A 107.4 . . ? 
C92 C72 H72A 107.4 . . ? 
C82 C72 H72A 107.4 . . ? 
C72 C82 H82A 109.5 . . ? 
C72 C82 H82B 109.5 . . ? 
H82A C82 H82B 109.5 . . ? 
C72 C82 H82C 109.5 . . ? 
H82A C82 H82C 109.5 . . ? 
H82B C82 H82C 109.5 . . ? 
C72 C92 H92A 109.5 . . ? 
C72 C92 H92B 109.5 . . ? 
H92A C92 H92B 109.5 . . ? 
C72 C92 H92C 109.5 . . ? 
H92A C92 H92C 109.5 . . ? 
H92B C92 H92C 109.5 . . ? 
C62 C102 C112 111.3(3) . . ? 
C62 C102 C122 111.7(3) . . ? 
C112 C102 C122 110.1(3) . . ? 
C62 C102 H10A 107.9 . . ? 
C112 C102 H10A 107.9 . . ? 
C122 C102 H10A 107.9 . . ? 
C102 C112 H11D 109.5 . . ? 
C102 C112 H11E 109.5 . . ? 
H11D C112 H11E 109.5 . . ? 
C102 C112 H11F 109.5 . . ? 
H11D C112 H11F 109.5 . . ? 
H11E C112 H11F 109.5 . . ? 
C102 C122 H12A 109.5 . . ? 
C102 C122 H12B 109.5 . . ? 
H12A C122 H12B 109.5 . . ? 
C102 C122 H12C 109.5 . . ? 
H12A C122 H12C 109.5 . . ? 
H12B C122 H12C 109.5 . . ? 
C23 C13 C63 121.0(3) . . ? 
C23 C13 N21 118.8(2) . . ? 
C63 C13 N21 120.1(2) . . ? 
C33 C23 C13 118.2(3) . . ? 
C33 C23 C73 120.6(3) . . ? 
C13 C23 C73 121.2(3) . . ? 
C43 C33 C23 121.2(3) . . ? 
C43 C33 H33A 119.4 . . ? 
C23 C33 H33A 119.4 . . ? 
C53 C43 C33 120.1(3) . . ? 
C53 C43 H43A 120.0 . . ? 
C33 C43 H43A 120.0 . . ? 
C43 C53 C63 121.3(3) . . ? 
C43 C53 H53A 119.3 . . ? 
C63 C53 H53A 119.3 . . ? 
C53 C63 C13 118.2(3) . . ? 
C53 C63 C103 118.9(3) . . ? 
C13 C63 C103 122.9(3) . . ? 
C93 C73 C23 111.6(3) . . ? 
C93 C73 C83 109.6(3) . . ? 
C23 C73 C83 113.3(3) . . ? 
C93 C73 H73A 107.3 . . ? 
C23 C73 H73A 107.3 . . ? 
C83 C73 H73A 107.3 . . ? 
C73 C83 H83A 109.5 . . ? 
C73 C83 H83B 109.5 . . ? 
H83A C83 H83B 109.5 . . ? 
C73 C83 H83C 109.5 . . ? 
H83A C83 H83C 109.5 . . ? 
H83B C83 H83C 109.5 . . ? 
C73 C93 H93A 109.5 . . ? 
C73 C93 H93B 109.5 . . ? 
H93A C93 H93B 109.5 . . ? 
C73 C93 H93C 109.5 . . ? 
H93A C93 H93C 109.5 . . ? 
H93B C93 H93C 109.5 . . ? 
C63 C103 C113 111.3(3) . . ? 
C63 C103 C123 111.9(3) . . ? 
C113 C103 C123 109.1(3) . . ? 
C63 C103 H10B 108.2 . . ? 
C113 C103 H10B 108.2 . . ? 
C123 C103 H10B 108.2 . . ? 
C103 C113 H11G 109.5 . . ? 
C103 C113 H11H 109.5 . . ? 
H11G C113 H11H 109.5 . . ? 
C103 C113 H11I 109.5 . . ? 
H11G C113 H11I 109.5 . . ? 
H11H C113 H11I 109.5 . . ? 
C103 C123 H12D 109.5 . . ? 
C103 C123 H12E 109.5 . . ? 
H12D C123 H12E 109.5 . . ? 
C103 C123 H12F 109.5 . . ? 
H12D C123 H12F 109.5 . . ? 
H12E C123 H12F 109.5 . . ? 
C14 O1 C44 106.5(2) . . ? 
C14 O1 Fe1 122.79(18) . . ? 
C44 O1 Fe1 120.42(19) . . ? 
O1 C14 C24 103.2(3) . . ? 
O1 C14 H14A 111.1 . . ? 
C24 C14 H14A 111.1 . . ? 
O1 C14 H14B 111.1 . . ? 
C24 C14 H14B 111.1 . . ? 
H14A C14 H14B 109.1 . . ? 
C14 C24 C34 102.6(3) . . ? 
C14 C24 H24A 111.2 . . ? 
C34 C24 H24A 111.2 . . ? 
C14 C24 H24B 111.2 . . ? 
C34 C24 H24B 111.2 . . ? 
H24A C24 H24B 109.2 . . ? 
C44 C34 C24 104.9(3) . . ? 
C44 C34 H34A 110.8 . . ? 
C24 C34 H34A 110.8 . . ? 
C44 C34 H34B 110.8 . . ? 
C24 C34 H34B 110.8 . . ? 
H34A C34 H34B 108.8 . . ? 
O1 C44 C34 106.2(3) . . ? 
O1 C44 H44A 110.5 . . ? 
C34 C44 H44A 110.5 . . ? 
O1 C44 H44B 110.5 . . ? 
C34 C44 H44B 110.5 . . ? 
H44A C44 H44B 108.7 . . ? 
  
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 
N21 Fe1 N11 C21 -28.3(2) . . . . ? 
O1 Fe1 N11 C21 -142.5(2) . . . . ? 
Br1 Fe1 N11 C21 101.1(2) . . . . ? 
N21 Fe1 N11 C12 149.5(2) . . . . ? 
O1 Fe1 N11 C12 35.3(2) . . . . ? 
Br1 Fe1 N11 C12 -81.2(2) . . . . ? 
N11 Fe1 N21 C41 26.3(2) . . . . ? 
O1 Fe1 N21 C41 144.3(2) . . . . ? 
Br1 Fe1 N21 C41 -102.2(2) . . . . ? 
N11 Fe1 N21 C13 -159.1(2) . . . . ? 
O1 Fe1 N21 C13 -41.2(2) . . . . ? 
Br1 Fe1 N21 C13 72.3(2) . . . . ? 
C12 N11 C21 C31 -162.8(3) . . . . ? 
Fe1 N11 C21 C31 15.0(4) . . . . ? 
C12 N11 C21 C11 18.1(4) . . . . ? 
Fe1 N11 C21 C11 -164.1(2) . . . . ? 
N11 C21 C31 C41 11.1(5) . . . . ? 
C11 C21 C31 C41 -169.7(3) . . . . ? 
C13 N21 C41 C31 174.4(3) . . . . ? 
Fe1 N21 C41 C31 -11.1(4) . . . . ? 
C13 N21 C41 C51 -4.2(4) . . . . ? 
Fe1 N21 C41 C51 170.3(2) . . . . ? 
C21 C31 C41 N21 -13.4(5) . . . . ? 
C21 C31 C41 C51 165.3(3) . . . . ? 
C21 N11 C12 C22 86.3(3) . . . . ? 
Fe1 N11 C12 C22 -91.5(3) . . . . ? 
C21 N11 C12 C62 -96.2(3) . . . . ? 
Fe1 N11 C12 C62 86.0(3) . . . . ? 
C62 C12 C22 C32 1.2(4) . . . . ? 
N11 C12 C22 C32 178.7(3) . . . . ? 
C62 C12 C22 C72 -179.6(3) . . . . ? 
N11 C12 C22 C72 -2.1(4) . . . . ? 
C12 C22 C32 C42 -1.0(5) . . . . ? 
C72 C22 C32 C42 179.8(3) . . . . ? 
C22 C32 C42 C52 0.0(5) . . . . ? 
C32 C42 C52 C62 0.8(5) . . . . ? 
C42 C52 C62 C12 -0.6(4) . . . . ? 
C42 C52 C62 C102 179.6(3) . . . . ? 
C22 C12 C62 C52 -0.5(4) . . . . ? 
N11 C12 C62 C52 -177.9(3) . . . . ? 
C22 C12 C62 C102 179.3(3) . . . . ? 
N11 C12 C62 C102 1.9(4) . . . . ? 
C32 C22 C72 C92 -42.4(4) . . . . ? 
C12 C22 C72 C92 138.4(3) . . . . ? 
C32 C22 C72 C82 82.2(4) . . . . ? 
C12 C22 C72 C82 -97.0(4) . . . . ? 
C52 C62 C102 C112 61.2(4) . . . . ? 
C12 C62 C102 C112 -118.6(3) . . . . ? 
C52 C62 C102 C122 -62.3(4) . . . . ? 
C12 C62 C102 C122 117.9(3) . . . . ? 
C41 N21 C13 C23 -100.0(3) . . . . ? 
Fe1 N21 C13 C23 85.4(3) . . . . ? 
C41 N21 C13 C63 83.3(3) . . . . ? 
Fe1 N21 C13 C63 -91.2(3) . . . . ? 
C63 C13 C23 C33 -0.6(5) . . . . ? 
N21 C13 C23 C33 -177.2(3) . . . . ? 
C63 C13 C23 C73 179.4(3) . . . . ? 
N21 C13 C23 C73 2.8(4) . . . . ? 
C13 C23 C33 C43 0.6(5) . . . . ? 
C73 C23 C33 C43 -179.4(3) . . . . ? 
C23 C33 C43 C53 -0.4(6) . . . . ? 
C33 C43 C53 C63 0.3(6) . . . . ? 
C43 C53 C63 C13 -0.3(5) . . . . ? 
C43 C53 C63 C103 -179.9(3) . . . . ? 
C23 C13 C63 C53 0.5(4) . . . . ? 
N21 C13 C63 C53 177.0(3) . . . . ? 
C23 C13 C63 C103 180.0(3) . . . . ? 
N21 C13 C63 C103 -3.4(4) . . . . ? 
C33 C23 C73 C93 -101.6(4) . . . . ? 
C13 C23 C73 C93 78.4(4) . . . . ? 
C33 C23 C73 C83 22.8(5) . . . . ? 
C13 C23 C73 C83 -157.3(3) . . . . ? 
C53 C63 C103 C113 -61.2(4) . . . . ? 
C13 C63 C103 C113 119.3(3) . . . . ? 
C53 C63 C103 C123 61.1(4) . . . . ? 
C13 C63 C103 C123 -118.4(3) . . . . ? 
N11 Fe1 O1 C14 -49.5(2) . . . . ? 
N21 Fe1 O1 C14 -154.0(2) . . . . ? 
Br1 Fe1 O1 C14 78.7(2) . . . . ? 
N11 Fe1 O1 C44 170.2(2) . . . . ? 
N21 Fe1 O1 C44 65.7(2) . . . . ? 
Br1 Fe1 O1 C44 -61.6(2) . . . . ? 
C44 O1 C14 C24 -39.4(3) . . . . ? 
Fe1 O1 C14 C24 175.69(19) . . . . ? 
O1 C14 C24 C34 39.2(3) . . . . ? 
C14 C24 C34 C44 -24.7(4) . . . . ? 
C14 O1 C44 C34 23.4(4) . . . . ? 
Fe1 O1 C44 C34 169.3(2) . . . . ? 
C24 C34 C44 O1 1.7(4) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              32.57 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    1.037 
_refine_diff_density_min   -1.472 
_refine_diff_density_rms    0.107