# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16120804
_database_code_depnum_ccdc_archive 'CCDC 1530839'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            (Dipp-BIANMe)FeCl2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H50 Cl2 Fe N2'
_chemical_formula_sum            'C57 H50 Cl2 Fe N2'
_chemical_formula_weight         889.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Fe Cl'
_chemical_oxdiff_usercomment     BIAN--FeCl2(-Me)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5987(3)
_cell_length_b                   12.0841(3)
_cell_length_c                   18.4864(5)
_cell_angle_alpha                98.172(2)
_cell_angle_beta                 99.125(2)
_cell_angle_gamma                99.657(2)
_cell_volume                     2269.69(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8849
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9530
_cell_measurement_theta_min      4.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.052
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15165
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         3.768
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  24.00   1.00    1.36    --  -41.89  37.00 120.00   54
  2  ω    -65.00 -34.00   1.00    1.36    --  -41.89  37.00 120.00   31
  3  ω   -116.00 -18.00   1.00    1.36    --  -41.89 -37.00 -60.00   98
  4  ω     58.00  92.00   1.00    1.36    --   41.89-125.00  30.00   34
  5  ω     84.00 120.00   1.00    5.47    --  107.79-125.00   0.00   36
  6  ω     50.00 140.00   1.00    5.47    --  107.79 -77.00 -30.00   90
  7  ω    151.00 177.00   1.00    5.47    --  107.79  30.00  30.00   26
  8  ω    120.00 146.00   1.00    5.47    --  107.79 125.00-120.00   26
  9  ω     95.00 153.00   1.00    5.47    --  107.79 125.00 -60.00   58
 10  ω     84.00 178.00   1.00    5.47    --  107.79  45.00   0.00   94
 11  ω     81.00 175.00   1.00    5.47    --  107.79  30.00 -60.00   94
 12  ω     41.00 100.00   1.00    5.47    --  107.79 -94.00-150.00   59
 13  ω     36.00 130.00   1.00    5.47    --  107.79 -61.00-150.00   94
 14  ω     36.00 120.00   1.00    5.47    --  107.79-125.00-180.00   84
 15  ω     32.00 133.00   1.00    5.47    --  107.79 -30.00 -30.00  101
 16  ω      4.00  71.00   1.00    1.36    --   41.89 -98.00 177.00   67
 17  ω   -116.00 -26.00   1.00    1.36    --  -41.89 -37.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1188618000
_diffrn_orient_matrix_UB_12      0.0807096000
_diffrn_orient_matrix_UB_13      0.0508424000
_diffrn_orient_matrix_UB_21      -0.0791594000
_diffrn_orient_matrix_UB_22      0.0127586000
_diffrn_orient_matrix_UB_23      0.0627239000
_diffrn_orient_matrix_UB_31      0.0461762000
_diffrn_orient_matrix_UB_32      -0.1027849000
_diffrn_orient_matrix_UB_33      0.0287289000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7547
_reflns_number_total             8269
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.023
_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)+(0.0592P)²+0.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1041
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C19(H19), C31(H31), C44(H44), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C8(H8), C6(H6), C9(H9), C15(H15), C5(H5), C17(H17),
 C16(H16), C50(H50), C27(H27), C43(H43), C46(H46), C56(H56), C29(H29), C53(H53),
  C52(H52), C41(H41), C54(H54), C34(H34), C33(H33), C49(H49), C48(H48),
 C40(H40), C47(H47), C39(H39), C55(H55), C37(H37), C36(H36), C42(H42), C35(H35)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C57(H57A,H57B,H57C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.07456(3) 0.31981(2) 0.22355(2) 0.01701(9) Uani 1 1 d . . . . .
Cl1 Cl 0.04512(5) 0.44501(4) 0.31657(3) 0.02865(12) Uani 1 1 d . . . . .
Cl2 Cl -0.05847(5) 0.25486(5) 0.11496(3) 0.03197(13) Uani 1 1 d . . . . .
N1 N 0.14483(14) 0.17890(12) 0.26218(8) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.27709(14) 0.36425(12) 0.21970(8) 0.0123(3) Uani 1 1 d . . . . .
C7 C 0.59975(19) 0.13369(16) 0.29151(10) 0.0193(4) Uani 1 1 d . . . . .
C4 C 0.35559(19) 0.01569(15) 0.31444(10) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.2768 -0.0238 0.3219 0.024 Uiso 1 1 calc R . . . .
C3 C 0.36252(18) 0.11711(15) 0.28750(9) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.59072(18) 0.34302(15) 0.23841(10) 0.0167(3) Uani 1 1 d . . . . .
H10 H 0.5896 0.4118 0.2215 0.020 Uiso 1 1 calc R . . . .
C8 C 0.71325(19) 0.20053(18) 0.27731(11) 0.0234(4) Uani 1 1 d . . . . .
H8 H 0.7921 0.1759 0.2851 0.028 Uiso 1 1 calc R . . . .
C1 C 0.34266(17) 0.29154(14) 0.24205(9) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.26714(17) 0.18709(14) 0.26534(9) 0.0140(3) Uani 1 1 d . . . . .
C6 C 0.5893(2) 0.02910(16) 0.31894(11) 0.0231(4) Uani 1 1 d . . . . .
H6 H 0.6630 -0.0023 0.3294 0.028 Uiso 1 1 calc R . . . .
C9 C 0.70753(18) 0.30201(17) 0.25202(11) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.7836 0.3449 0.2436 0.027 Uiso 1 1 calc R . . . .
C12 C 0.48403(18) 0.17524(15) 0.27738(10) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.47844(17) 0.27920(14) 0.25067(10) 0.0145(3) Uani 1 1 d . . . . .
C18 C 0.03578(18) 0.08901(17) 0.35204(11) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.06721(17) 0.08034(15) 0.28065(11) 0.0176(4) Uani 1 1 d . . . . .
C15 C -0.0561(2) -0.10987(18) 0.24590(15) 0.0364(5) Uani 1 1 d . . . . .
H15 H -0.0880 -0.1762 0.2111 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4717(2) -0.02614(16) 0.33022(11) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.4684 -0.0938 0.3490 0.027 Uiso 1 1 calc R . . . .
C14 C 0.0198(2) -0.01666(17) 0.22574(13) 0.0272(4) Uani 1 1 d . . . . .
C17 C -0.0402(2) -0.00713(19) 0.36852(13) 0.0307(5) Uani 1 1 d . . . . .
H17 H -0.0612 -0.0048 0.4156 0.037 Uiso 1 1 calc R . . . .
C19 C 0.0834(2) 0.19656(19) 0.40959(12) 0.0292(5) Uani 1 1 d . . . . .
H19 H 0.1044 0.2597 0.3829 0.035 Uiso 1 1 calc R . . . .
C16 C -0.0844(2) -0.10490(19) 0.31665(15) 0.0370(6) Uani 1 1 d . . . . .
H16 H -0.1337 -0.1681 0.3292 0.044 Uiso 1 1 calc R . . . .
C20 C -0.0179(3) 0.2253(3) 0.45525(14) 0.0430(6) Uani 1 1 d . . . . .
H20A H -0.0972 0.2270 0.4225 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.0140 0.2986 0.4863 0.065 Uiso 1 1 calc GR . . . .
H20C H -0.0344 0.1686 0.4858 0.065 Uiso 1 1 calc GR . . . .
C45 C 0.37870(19) 0.67107(15) 0.38013(10) 0.0172(4) Uani 1 1 d . . . . .
C51 C 0.54181(19) 0.54149(15) 0.36391(10) 0.0182(4) Uani 1 1 d . . . . .
C30 C 0.38704(17) 0.56617(14) 0.25162(10) 0.0144(3) Uani 1 1 d . . . . .
C50 C 0.2601(2) 0.70441(16) 0.36084(11) 0.0221(4) Uani 1 1 d . . . . .
H50 H 0.2016 0.6650 0.3185 0.027 Uiso 1 1 calc R . . . .
C27 C 0.36025(18) 0.57686(15) 0.09990(10) 0.0167(3) Uani 1 1 d . . . . .
H27 H 0.3514 0.5808 0.0495 0.020 Uiso 1 1 calc R . . . .
C43 C 0.2963(2) 0.38566(16) -0.06792(11) 0.0223(4) Uani 1 1 d . . . . .
H43 H 0.3810 0.3734 -0.0569 0.027 Uiso 1 1 calc R . . . .
C26 C 0.32011(17) 0.47232(14) 0.12121(10) 0.0140(3) Uani 1 1 d . . . . .
C25 C 0.33379(16) 0.46844(14) 0.19793(10) 0.0127(3) Uani 1 1 d . . . . .
C32 C 0.36764(19) 0.28526(15) 0.06620(9) 0.0172(4) Uani 1 1 d . . . . .
C46 C 0.4651(2) 0.73299(16) 0.44286(11) 0.0224(4) Uani 1 1 d . . . . .
H46 H 0.5452 0.7125 0.4564 0.027 Uiso 1 1 calc R . . . .
C38 C 0.21868(18) 0.38332(14) -0.01394(10) 0.0170(4) Uani 1 1 d . . . . .
C56 C 0.5562(2) 0.46446(16) 0.41293(11) 0.0242(4) Uani 1 1 d . . . . .
H56 H 0.4831 0.4271 0.4278 0.029 Uiso 1 1 calc R . . . .
C29 C 0.42579(19) 0.66833(15) 0.22683(10) 0.0185(4) Uani 1 1 d . . . . .
H29 H 0.4613 0.7338 0.2619 0.022 Uiso 1 1 calc R . . . .
C31 C 0.26732(17) 0.36233(14) 0.06448(10) 0.0150(3) Uani 1 1 d . . . . .
H31 H 0.1918 0.3219 0.0810 0.018 Uiso 1 1 calc R . . . .
C53 C 0.7757(2) 0.57538(17) 0.37067(12) 0.0264(4) Uani 1 1 d . . . . .
H53 H 0.8492 0.6127 0.3562 0.032 Uiso 1 1 calc R . . . .
C28 C 0.41321(19) 0.67558(15) 0.15195(10) 0.0186(4) Uani 1 1 d . . . . .
C52 C 0.6541(2) 0.59759(16) 0.34416(10) 0.0213(4) Uani 1 1 d . . . . .
H52 H 0.6474 0.6508 0.3127 0.026 Uiso 1 1 calc R . . . .
C57 C 0.4561(3) 0.78867(16) 0.12842(12) 0.0302(5) Uani 1 1 d . . . . .
H57A H 0.5382 0.7901 0.1126 0.045 Uiso 1 1 calc GR . . . .
H57B H 0.4651 0.8493 0.1697 0.045 Uiso 1 1 calc GR . . . .
H57C H 0.3921 0.7985 0.0881 0.045 Uiso 1 1 calc GR . . . .
C41 C 0.1228(3) 0.42430(17) -0.15604(12) 0.0318(5) Uani 1 1 d . . . . .
H41 H 0.0914 0.4388 -0.2029 0.038 Uiso 1 1 calc R . . . .
C54 C 0.7880(2) 0.49785(19) 0.41863(12) 0.0305(5) Uani 1 1 d . . . . .
H54 H 0.8695 0.4829 0.4364 0.037 Uiso 1 1 calc R . . . .
C44 C 0.40693(18) 0.56427(14) 0.33516(10) 0.0163(4) Uani 1 1 d . . . . .
H44 H 0.3434 0.4995 0.3421 0.020 Uiso 1 1 calc R . . . .
C34 C 0.5899(2) 0.2578(2) 0.06870(12) 0.0342(5) Uani 1 1 d . . . . .
H34 H 0.6766 0.2877 0.0684 0.041 Uiso 1 1 calc R . . . .
C33 C 0.4982(2) 0.32795(18) 0.06630(10) 0.0233(4) Uani 1 1 d . . . . .
H33 H 0.5247 0.4048 0.0647 0.028 Uiso 1 1 calc R . . . .
C49 C 0.2278(2) 0.79588(18) 0.40396(12) 0.0266(4) Uani 1 1 d . . . . .
H49 H 0.1477 0.8164 0.3907 0.032 Uiso 1 1 calc R . . . .
C48 C 0.3155(2) 0.85678(17) 0.46701(12) 0.0275(4) Uani 1 1 d . . . . .
H48 H 0.2943 0.9179 0.4959 0.033 Uiso 1 1 calc R . . . .
C40 C 0.0441(2) 0.42058(19) -0.10314(13) 0.0337(5) Uani 1 1 d . . . . .
H40 H -0.0410 0.4318 -0.1146 0.040 Uiso 1 1 calc R . . . .
C47 C 0.4336(2) 0.82556(17) 0.48593(11) 0.0274(4) Uani 1 1 d . . . . .
H47 H 0.4928 0.8662 0.5276 0.033 Uiso 1 1 calc R . . . .
C39 C 0.0920(2) 0.39996(17) -0.03254(11) 0.0256(4) Uani 1 1 d . . . . .
H39 H 0.0382 0.3973 0.0026 0.031 Uiso 1 1 calc R . . . .
C55 C 0.6783(2) 0.44294(19) 0.43986(12) 0.0309(5) Uani 1 1 d . . . . .
H55 H 0.6860 0.3913 0.4723 0.037 Uiso 1 1 calc R . . . .
C37 C 0.3300(2) 0.16992(16) 0.06845(11) 0.0258(4) Uani 1 1 d . . . . .
H37 H 0.2433 0.1394 0.0681 0.031 Uiso 1 1 calc R . . . .
C22 C 0.0446(3) -0.0235(2) 0.14693(14) 0.0398(6) Uani 1 1 d . . . . .
H22 H 0.0857 0.0529 0.1414 0.048 Uiso 1 1 calc R . . . .
C23 C 0.1380(3) -0.1034(3) 0.13117(18) 0.0610(9) Uani 1 1 d . . . . .
H23A H 0.2211 -0.0744 0.1633 0.091 Uiso 1 1 calc GR . . . .
H23B H 0.1484 -0.1083 0.0802 0.091 Uiso 1 1 calc GR . . . .
H23C H 0.1034 -0.1779 0.1401 0.091 Uiso 1 1 calc GR . . . .
C24 C -0.0813(3) -0.0594(3) 0.08978(16) 0.0557(8) Uani 1 1 d . . . . .
H24A H -0.1214 -0.1359 0.0920 0.084 Uiso 1 1 calc GR . . . .
H24B H -0.0625 -0.0559 0.0409 0.084 Uiso 1 1 calc GR . . . .
H24C H -0.1395 -0.0089 0.1003 0.084 Uiso 1 1 calc GR . . . .
C36 C 0.4229(3) 0.09978(19) 0.07129(13) 0.0407(6) Uani 1 1 d . . . . .
H36 H 0.3973 0.0229 0.0730 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2483(2) 0.40625(17) -0.13852(11) 0.0281(4) Uani 1 1 d . . . . .
H42 H 0.3014 0.4078 -0.1740 0.034 Uiso 1 1 calc R . . . .
C35 C 0.5521(3) 0.1440(2) 0.07153(13) 0.0414(6) Uani 1 1 d . . . . .
H35 H 0.6132 0.0971 0.0736 0.050 Uiso 1 1 calc R . . . .
C21 C 0.2063(3) 0.1900(4) 0.46071(19) 0.0745(12) Uani 1 1 d . . . . .
H21A H 0.1887 0.1295 0.4884 0.112 Uiso 1 1 calc GR . . . .
H21B H 0.2374 0.2610 0.4945 0.112 Uiso 1 1 calc GR . . . .
H21C H 0.2714 0.1753 0.4319 0.112 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2209(6) . ?
Fe1 Cl2 2.2173(6) . ?
Fe1 N1 2.1371(15) . ?
Fe1 N2 2.1386(14) . ?
N1 C2 1.275(2) . ?
N1 C13 1.445(2) . ?
N2 C1 1.282(2) . ?
N2 C25 1.441(2) . ?
C7 C8 1.415(3) . ?
C7 C6 1.421(3) . ?
C7 C12 1.403(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(3) . ?
C4 C5 1.411(3) . ?
C3 C2 1.469(2) . ?
C3 C12 1.413(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.409(3) . ?
C10 C11 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C1 C2 1.531(2) . ?
C1 C11 1.458(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.373(3) . ?
C9 H9 0.9300 . ?
C12 C11 1.420(2) . ?
C18 C13 1.405(3) . ?
C18 C17 1.398(3) . ?
C18 C19 1.514(3) . ?
C13 C14 1.400(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.402(3) . ?
C15 C16 1.383(4) . ?
C5 H5 0.9300 . ?
C14 C22 1.514(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(4) . ?
C19 H19 0.9800 . ?
C19 C20 1.522(3) . ?
C19 C21 1.504(4) . ?
C16 H16 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C45 C50 1.392(3) . ?
C45 C46 1.389(3) . ?
C45 C44 1.533(2) . ?
C51 C56 1.398(3) . ?
C51 C52 1.396(3) . ?
C51 C44 1.528(3) . ?
C30 C25 1.401(2) . ?
C30 C29 1.398(2) . ?
C30 C44 1.529(2) . ?
C50 H50 0.9300 . ?
C50 C49 1.392(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.395(2) . ?
C27 C28 1.394(3) . ?
C43 H43 0.9300 . ?
C43 C38 1.391(3) . ?
C43 C42 1.396(3) . ?
C26 C25 1.411(2) . ?
C26 C31 1.532(2) . ?
C32 C31 1.526(2) . ?
C32 C33 1.393(3) . ?
C32 C37 1.392(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.398(3) . ?
C38 C31 1.531(2) . ?
C38 C39 1.387(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.391(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.386(3) . ?
C31 H31 0.9800 . ?
C53 H53 0.9300 . ?
C53 C52 1.388(3) . ?
C53 C54 1.386(3) . ?
C28 C57 1.512(2) . ?
C52 H52 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C40 1.383(4) . ?
C41 C42 1.380(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.381(3) . ?
C44 H44 0.9800 . ?
C34 H34 0.9300 . ?
C34 C33 1.392(3) . ?
C34 C35 1.377(4) . ?
C33 H33 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.395(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.373(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.396(3) . ?
C47 H47 0.9300 . ?
C39 H39 0.9300 . ?
C55 H55 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.402(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.527(4) . ?
C22 C24 1.521(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.383(4) . ?
C42 H42 0.9300 . ?
C35 H35 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
Cl2 Fe1 Cl1 127.15(2) . . ?
N1 Fe1 Cl1 111.81(4) . . ?
N1 Fe1 Cl2 107.96(4) . . ?
N1 Fe1 N2 78.99(6) . . ?
N2 Fe1 Cl1 104.65(4) . . ?
N2 Fe1 Cl2 116.05(4) . . ?
C2 N1 Fe1 112.60(11) . . ?
C2 N1 C13 121.02(15) . . ?
C13 N1 Fe1 126.33(12) . . ?
C1 N2 Fe1 113.00(11) . . ?
C1 N2 C25 124.00(15) . . ?
C25 N2 Fe1 122.92(11) . . ?
C8 C7 C6 127.49(18) . . ?
C12 C7 C8 116.61(17) . . ?
C12 C7 C6 115.90(17) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.94(17) . . ?
C5 C4 H4 121.0 . . ?
C4 C3 C2 134.35(17) . . ?
C4 C3 C12 119.49(17) . . ?
C12 C3 C2 106.16(15) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.58(17) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.35(17) . . ?
C9 C8 H8 119.8 . . ?
N2 C1 C2 117.06(15) . . ?
N2 C1 C11 135.97(16) . . ?
C11 C1 C2 106.96(14) . . ?
N1 C2 C3 135.05(15) . . ?
N1 C2 C1 118.33(15) . . ?
C3 C2 C1 106.61(14) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.84(18) . . ?
C5 C6 H6 119.6 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.43(17) . . ?
C8 C9 H9 118.8 . . ?
C7 C12 C3 123.21(16) . . ?
C7 C12 C11 122.80(17) . . ?
C3 C12 C11 113.98(16) . . ?
C10 C11 C1 134.51(16) . . ?
C10 C11 C12 119.21(17) . . ?
C12 C11 C1 106.28(15) . . ?
C13 C18 C19 121.97(16) . . ?
C17 C18 C13 117.12(19) . . ?
C17 C18 C19 120.90(19) . . ?
C18 C13 N1 118.10(16) . . ?
C14 C13 N1 119.01(17) . . ?
C14 C13 C18 122.77(17) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.59(17) . . ?
C6 C5 H5 118.7 . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 C22 123.18(18) . . ?
C15 C14 C22 119.7(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.4(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C19 H19 107.4 . . ?
C18 C19 C20 113.47(19) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 C18 111.2(2) . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 109.7(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.37(19) . . ?
C17 C16 H16 119.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C50 C45 C44 119.73(17) . . ?
C46 C45 C50 118.19(17) . . ?
C46 C45 C44 121.97(17) . . ?
C56 C51 C44 120.16(17) . . ?
C52 C51 C56 117.80(19) . . ?
C52 C51 C44 122.02(16) . . ?
C25 C30 C44 122.70(15) . . ?
C29 C30 C25 117.88(16) . . ?
C29 C30 C44 119.41(16) . . ?
C45 C50 H50 119.5 . . ?
C45 C50 C49 120.97(19) . . ?
C49 C50 H50 119.5 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C26 121.88(16) . . ?
C38 C43 H43 119.7 . . ?
C38 C43 C42 120.7(2) . . ?
C42 C43 H43 119.7 . . ?
C27 C26 C25 118.11(16) . . ?
C27 C26 C31 122.26(16) . . ?
C25 C26 C31 119.58(14) . . ?
C30 C25 N2 120.34(15) . . ?
C30 C25 C26 121.35(15) . . ?
C26 C25 N2 117.90(15) . . ?
C33 C32 C31 121.35(16) . . ?
C37 C32 C31 120.20(18) . . ?
C37 C32 C33 118.45(19) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.00(19) . . ?
C47 C46 H46 119.5 . . ?
C43 C38 C31 122.59(17) . . ?
C39 C38 C43 118.30(17) . . ?
C39 C38 C31 119.11(17) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 120.95(19) . . ?
C55 C56 H56 119.5 . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.42(17) . . ?
C28 C29 H29 118.8 . . ?
C26 C31 H31 106.7 . . ?
C32 C31 C26 110.17(14) . . ?
C32 C31 C38 112.71(15) . . ?
C32 C31 H31 106.7 . . ?
C38 C31 C26 113.36(14) . . ?
C38 C31 H31 106.7 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.3(2) . . ?
C27 C28 C57 121.57(17) . . ?
C29 C28 C27 118.36(16) . . ?
C29 C28 C57 120.07(17) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.13(18) . . ?
C53 C52 H52 119.4 . . ?
C28 C57 H57A 109.5 . . ?
C28 C57 H57B 109.5 . . ?
C28 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C42 C41 C40 119.35(19) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C45 C44 H44 106.7 . . ?
C51 C44 C45 112.41(15) . . ?
C51 C44 C30 111.01(14) . . ?
C51 C44 H44 106.7 . . ?
C30 C44 C45 112.82(14) . . ?
C30 C44 H44 106.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.1(2) . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.3 . . ?
C47 C48 C49 119.38(19) . . ?
C47 C48 H48 120.3 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C38 C39 C40 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.37(19) . . ?
C54 C55 H55 119.8 . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C14 C22 H22 107.6 . . ?
C14 C22 C23 111.8(2) . . ?
C14 C22 C24 111.9(2) . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 110.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.7 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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 C3 179.65(17) . . . . ?
Fe1 N1 C2 C1 -0.1(2) . . . . ?
Fe1 N1 C13 C18 -83.56(19) . . . . ?
Fe1 N1 C13 C14 92.4(2) . . . . ?
Fe1 N2 C1 C2 1.32(19) . . . . ?
Fe1 N2 C1 C11 179.80(17) . . . . ?
Fe1 N2 C25 C30 92.13(18) . . . . ?
Fe1 N2 C25 C26 -80.59(18) . . . . ?
N1 C13 C14 C15 -179.40(19) . . . . ?
N1 C13 C14 C22 -0.6(3) . . . . ?
N2 C1 C2 N1 -0.9(2) . . . . ?
N2 C1 C2 C3 179.32(15) . . . . ?
N2 C1 C11 C10 0.7(4) . . . . ?
N2 C1 C11 C12 -178.8(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C6 C5 C4 1.0(3) . . . . ?
C7 C12 C11 C10 -0.5(3) . . . . ?
C7 C12 C11 C1 179.13(16) . . . . ?
C4 C3 C2 N1 -1.0(4) . . . . ?
C4 C3 C2 C1 178.74(19) . . . . ?
C4 C3 C12 C7 1.8(3) . . . . ?
C4 C3 C12 C11 -178.96(16) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C12 C11 C10 -179.74(16) . . . . ?
C3 C12 C11 C1 -0.1(2) . . . . ?
C8 C7 C6 C5 179.78(19) . . . . ?
C8 C7 C12 C3 178.78(17) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C1 N2 C25 C30 -84.4(2) . . . . ?
C1 N2 C25 C26 102.9(2) . . . . ?
C2 N1 C13 C18 99.1(2) . . . . ?
C2 N1 C13 C14 -84.9(2) . . . . ?
C2 C3 C12 C7 -178.85(16) . . . . ?
C2 C3 C12 C11 0.4(2) . . . . ?
C2 C1 C11 C10 179.33(19) . . . . ?
C2 C1 C11 C12 -0.18(18) . . . . ?
C6 C7 C8 C9 -178.61(19) . . . . ?
C6 C7 C12 C3 -1.6(3) . . . . ?
C6 C7 C12 C11 179.24(17) . . . . ?
C9 C10 C11 C1 -178.70(19) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C12 C7 C6 C5 0.2(3) . . . . ?
C12 C3 C2 N1 179.8(2) . . . . ?
C12 C3 C2 C1 -0.50(18) . . . . ?
C11 C10 C9 C8 -0.2(3) . . . . ?
C11 C1 C2 N1 -179.78(15) . . . . ?
C11 C1 C2 C3 0.42(18) . . . . ?
C18 C13 C14 C15 -3.6(3) . . . . ?
C18 C13 C14 C22 175.2(2) . . . . ?
C18 C17 C16 C15 -1.0(4) . . . . ?
C13 N1 C2 C3 -2.7(3) . . . . ?
C13 N1 C2 C1 177.61(15) . . . . ?
C13 C18 C17 C16 -1.4(3) . . . . ?
C13 C18 C19 C20 140.6(2) . . . . ?
C13 C18 C19 C21 -95.2(3) . . . . ?
C13 C14 C22 C23 109.6(2) . . . . ?
C13 C14 C22 C24 -126.4(2) . . . . ?
C15 C14 C22 C23 -71.7(3) . . . . ?
C15 C14 C22 C24 52.4(3) . . . . ?
C5 C4 C3 C2 -179.69(19) . . . . ?
C5 C4 C3 C12 -0.5(3) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C17 C18 C13 N1 179.56(17) . . . . ?
C17 C18 C13 C14 3.7(3) . . . . ?
C17 C18 C19 C20 -40.4(3) . . . . ?
C17 C18 C19 C21 83.8(3) . . . . ?
C19 C18 C13 N1 -1.5(3) . . . . ?
C19 C18 C13 C14 -177.33(19) . . . . ?
C19 C18 C17 C16 179.7(2) . . . . ?
C16 C15 C14 C13 1.1(3) . . . . ?
C16 C15 C14 C22 -177.7(2) . . . . ?
C45 C50 C49 C48 0.9(3) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C51 C56 C55 C54 0.2(3) . . . . ?
C30 C29 C28 C27 -0.2(3) . . . . ?
C30 C29 C28 C57 179.61(19) . . . . ?
C50 C45 C46 C47 0.6(3) . . . . ?
C50 C45 C44 C51 179.54(15) . . . . ?
C50 C45 C44 C30 53.1(2) . . . . ?
C50 C49 C48 C47 0.0(3) . . . . ?
C27 C26 C25 N2 172.13(15) . . . . ?
C27 C26 C25 C30 -0.5(3) . . . . ?
C27 C26 C31 C32 107.11(19) . . . . ?
C27 C26 C31 C38 -20.2(2) . . . . ?
C43 C38 C31 C26 95.0(2) . . . . ?
C43 C38 C31 C32 -31.0(2) . . . . ?
C43 C38 C39 C40 -1.1(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C26 C27 C28 C57 -179.78(19) . . . . ?
C25 N2 C1 C2 178.13(15) . . . . ?
C25 N2 C1 C11 -3.4(3) . . . . ?
C25 C30 C29 C28 0.0(3) . . . . ?
C25 C30 C44 C45 -142.30(17) . . . . ?
C25 C30 C44 C51 90.5(2) . . . . ?
C25 C26 C31 C32 -70.4(2) . . . . ?
C25 C26 C31 C38 162.20(16) . . . . ?
C32 C37 C36 C35 -0.3(3) . . . . ?
C46 C45 C50 C49 -1.2(3) . . . . ?
C46 C45 C44 C51 -4.3(2) . . . . ?
C46 C45 C44 C30 -130.73(18) . . . . ?
C38 C43 C42 C41 -0.2(3) . . . . ?
C56 C51 C52 C53 1.7(3) . . . . ?
C56 C51 C44 C45 96.58(19) . . . . ?
C56 C51 C44 C30 -136.00(17) . . . . ?
C29 C30 C25 N2 -172.12(16) . . . . ?
C29 C30 C25 C26 0.3(3) . . . . ?
C29 C30 C44 C45 39.2(2) . . . . ?
C29 C30 C44 C51 -88.0(2) . . . . ?
C31 C26 C25 N2 -10.2(2) . . . . ?
C31 C26 C25 C30 177.15(16) . . . . ?
C31 C32 C33 C34 179.28(17) . . . . ?
C31 C32 C37 C36 -178.92(18) . . . . ?
C31 C38 C39 C40 179.31(18) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C28 C27 C26 C25 0.3(3) . . . . ?
C28 C27 C26 C31 -177.27(17) . . . . ?
C52 C51 C56 C55 -1.3(3) . . . . ?
C52 C51 C44 C45 -81.9(2) . . . . ?
C52 C51 C44 C30 45.5(2) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C41 C40 C39 C38 0.2(3) . . . . ?
C54 C53 C52 C51 -1.1(3) . . . . ?
C44 C45 C50 C49 175.12(17) . . . . ?
C44 C45 C46 C47 -175.62(17) . . . . ?
C44 C51 C56 C55 -179.80(18) . . . . ?
C44 C51 C52 C53 -179.77(17) . . . . ?
C44 C30 C25 N2 9.4(3) . . . . ?
C44 C30 C25 C26 -178.16(16) . . . . ?
C44 C30 C29 C28 178.58(17) . . . . ?
C33 C32 C31 C26 -46.4(2) . . . . ?
C33 C32 C31 C38 81.3(2) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C49 C48 C47 C46 -0.6(3) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C39 C38 C31 C26 -85.5(2) . . . . ?
C39 C38 C31 C32 148.52(17) . . . . ?
C37 C32 C31 C26 132.97(17) . . . . ?
C37 C32 C31 C38 -99.31(19) . . . . ?
C37 C32 C33 C34 -0.1(3) . . . . ?
C37 C36 C35 C34 -0.2(3) . . . . ?
C42 C43 C38 C31 -179.35(16) . . . . ?
C42 C43 C38 C39 1.1(3) . . . . ?
C42 C41 C40 C39 0.7(3) . . . . ?
C35 C34 C33 C32 -0.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.378
_oxdiff_exptl_absorpt_empirical_full_min 0.735
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mzw_z_cu
_database_code_depnum_ccdc_archive 'CCDC 1530840'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            (Dipp-BIANF)FeCl2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H55 Cl2 F Fe N2 O, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H71 Cl2 F Fe N2 O3'
_chemical_formula_weight         1110.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.38300(14)
_cell_length_b                   21.4869(4)
_cell_length_c                   25.4145(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5669.94(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13171
_cell_measurement_temperature    93
_cell_measurement_theta_max      77.2380
_cell_measurement_theta_min      3.4680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17736
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.992
_diffrn_reflns_theta_min         2.693
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -18.00   1.00    8.00    --  -32.00 -72.00-180.00  104
  2  ω    -57.00  24.00   1.00    8.00    --  -32.00   0.00-180.00   81
  3  ω   -178.00 -29.00   1.00   25.00    -- -110.00   0.00-108.00  149
  4  ω    -80.00 -20.00   1.00   25.00    -- -110.00  72.00 108.00   60
  5  ω    -80.00 -20.00   1.00   25.00    -- -110.00  72.00 -36.00   60
  6  ω   -125.00 -63.00   1.00   25.00    -- -110.00  72.00-180.00   62
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1013746000
_diffrn_orient_matrix_UB_12      0.0458496000
_diffrn_orient_matrix_UB_13      0.0213341000
_diffrn_orient_matrix_UB_21      0.0749117000
_diffrn_orient_matrix_UB_22      0.0546472000
_diffrn_orient_matrix_UB_23      -0.0245300000
_diffrn_orient_matrix_UB_31      -0.0782928000
_diffrn_orient_matrix_UB_32      -0.0070885000
_diffrn_orient_matrix_UB_33      -0.0511690000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9046
_reflns_number_total             9426
_reflns_odcompleteness_completeness 94.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.34
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.515(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.035
_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)+(0.0600P)²+1.8850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.485(4) 0.515(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C26-C31
 1.39 with sigma of 0.005
 C29-C28
 1.39 with sigma of 0.02
 C30-C29
 1.39 with sigma of 0.02
4. Rigid bond restraints
 C69, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C69 \\sim C68: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.08
6. Same fragment restrains
{O3, C68, C67, C66, C65} sigma for 1-2: 0.02, 1-3: 0.04
{O3, C69, C67, C66, C65} sigma for 1-2: 0.02, 1-3: 0.04
as
{O3, C65, C66, C67, C68}
7. Others
 Sof(H67C)=Sof(H67D)=Sof(C69)=Sof(H69A)=Sof(H69B)=1-FVAR(1)
 Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C32(H32), C19(H19), C54(H54), C51(H51)
8.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C57(H57A,H57B), C60(H60A,H60B), C61(H61A,
 H61B), C63(H63A,H63B), C62(H62A,H62B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C67(H67C,H67D), C68(H68A,H68B), C69(H69A,H69B), C64(H64A,H64B)
8.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C5(H5), C3(H3), C11(H11), C10(H10), C15(H15), C9(H9),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C43(H43), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C40(H40), C44(H44), C41(H41), C35(H35),
 C34(H34), C38(H38), C42(H42), C36(H36), C37(H37), C47(H47), C48(H48), C49(H49)
8.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.70977(4) 0.50115(2) 0.13048(2) 0.02323(12) Uani 1 1 d . . . . .
Cl1 Cl 0.61443(7) 0.59624(4) 0.12364(3) 0.03086(17) Uani 1 1 d . . . . .
Cl2 Cl 0.64489(8) 0.39980(4) 0.13768(3) 0.03597(19) Uani 1 1 d . . . . .
C14 C 1.0192(3) 0.57254(15) 0.05369(12) 0.0231(6) Uani 1 1 d . . . . .
C4 C 1.3436(3) 0.50483(16) 0.18218(12) 0.0276(6) Uani 1 1 d . . . . .
H4 H 1.4207 0.5030 0.1636 0.033 Uiso 1 1 calc R . . . .
C17 C 1.0847(3) 0.46120(16) 0.00079(11) 0.0252(6) Uani 1 1 d . . . . .
H17 H 1.1055 0.4252 -0.0177 0.030 Uiso 1 1 calc R . . . .
C16 C 1.1222(3) 0.51844(16) -0.01709(11) 0.0252(7) Uani 1 1 d . . . . .
C5 C 1.3477(3) 0.50605(16) 0.23616(12) 0.0270(6) Uani 1 1 d . . . . .
H5 H 1.4267 0.5047 0.2534 0.032 Uiso 1 1 calc R . . . .
C3 C 1.2264(3) 0.50623(15) 0.15376(12) 0.0247(6) Uani 1 1 d . . . . .
H3 H 1.2264 0.5062 0.1172 0.030 Uiso 1 1 calc R . . . .
N2 N 0.7765(2) 0.50702(12) 0.21639(9) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.8991(3) 0.50861(14) 0.21795(11) 0.0215(6) Uani 1 1 d . . . . .
C6 C 1.2324(3) 0.50936(15) 0.26578(12) 0.0252(6) Uani 1 1 d . . . . .
C13 C 0.9866(3) 0.51402(15) 0.07419(11) 0.0210(6) Uani 1 1 d . . . . .
N1 N 0.9145(2) 0.51080(12) 0.12286(9) 0.0211(5) Uani 1 1 d . . . . .
C7 C 1.1165(3) 0.50880(14) 0.23720(11) 0.0220(6) Uani 1 1 d . . . . .
C2 C 1.1125(3) 0.50759(14) 0.18140(11) 0.0216(6) Uani 1 1 d . . . . .
C11 C 1.2213(3) 0.51351(18) 0.32124(13) 0.0340(8) Uani 1 1 d . . . . .
H11 H 1.2951 0.5145 0.3420 0.041 Uiso 1 1 calc R . . . .
C10 C 1.1019(4) 0.51604(19) 0.34453(12) 0.0379(9) Uani 1 1 d . . . . .
H10 H 1.0971 0.5190 0.3810 0.045 Uiso 1 1 calc R . . . .
C1 C 0.9758(3) 0.50916(14) 0.16695(11) 0.0200(6) Uani 1 1 d . . . . .
C18 C 1.0140(3) 0.45816(16) 0.04779(12) 0.0245(6) Uani 1 1 d . . . . .
C8 C 0.9938(3) 0.51044(15) 0.26119(12) 0.0236(6) Uani 1 1 d . . . . .
C15 C 1.0916(3) 0.57374(15) 0.00715(12) 0.0241(6) Uani 1 1 d . . . . .
H15 H 1.1186 0.6114 -0.0071 0.029 Uiso 1 1 calc R . . . .
C9 C 0.9855(3) 0.51430(17) 0.31517(12) 0.0314(8) Uani 1 1 d . . . . .
H9 H 0.9059 0.5157 0.3319 0.038 Uiso 1 1 calc R . . . .
F1 F 1.19189(18) 0.52157(10) -0.06281(7) 0.0323(4) Uani 1 1 d . . . . .
C45 C 0.7076(3) 0.50725(16) 0.26640(11) 0.0238(6) Uani 1 1 d . . . . .
C20 C 1.0657(3) 0.64835(14) 0.12636(12) 0.0237(6) Uani 1 1 d . . . . .
C21 C 1.0145(3) 0.66476(15) 0.17508(13) 0.0271(7) Uani 1 1 d . . . . .
H21 H 0.9256 0.6658 0.1795 0.033 Uiso 1 1 calc R . . . .
C22 C 1.0943(3) 0.67953(17) 0.21699(13) 0.0314(7) Uani 1 1 d . . . . .
H22 H 1.0586 0.6903 0.2493 0.038 Uiso 1 1 calc R . . . .
C23 C 1.2267(3) 0.67829(16) 0.21096(13) 0.0294(7) Uani 1 1 d . . . . .
H23 H 1.2800 0.6878 0.2393 0.035 Uiso 1 1 calc R . . . .
C24 C 1.2796(3) 0.66292(16) 0.16273(13) 0.0291(7) Uani 1 1 d . . . . .
H24 H 1.3685 0.6626 0.1583 0.035 Uiso 1 1 calc R . . . .
C25 C 1.1993(3) 0.64792(16) 0.12086(12) 0.0277(7) Uani 1 1 d . . . . .
H25 H 1.2353 0.6374 0.0886 0.033 Uiso 1 1 calc R . . . .
C43 C 1.2803(4) 0.35321(17) 0.14341(17) 0.0414(9) Uani 1 1 d . . . . .
H43 H 1.3688 0.3538 0.1378 0.050 Uiso 1 1 calc R . . . .
C26 C 0.9686(3) 0.68732(15) 0.04115(13) 0.0270(7) Uani 1 1 d D . . . .
C27 C 0.8916(5) 0.6837(2) -0.0025(2) 0.0664(15) Uani 1 1 d . . . . .
H27 H 0.8430 0.6479 -0.0079 0.080 Uiso 1 1 calc R . . . .
C28 C 0.8835(6) 0.7317(2) -0.0390(2) 0.0716(17) Uani 1 1 d D . . . .
H28 H 0.8308 0.7271 -0.0684 0.086 Uiso 1 1 calc R . . . .
C29 C 0.9500(4) 0.7842(2) -0.03274(17) 0.0445(10) Uani 1 1 d D . . . .
H29 H 0.9407 0.8174 -0.0559 0.053 Uiso 1 1 calc R . . . .
C30 C 1.0307(7) 0.7873(3) 0.0083(3) 0.112(3) Uani 1 1 d D . . . .
H30 H 1.0831 0.8222 0.0119 0.134 Uiso 1 1 calc R . . . .
C31 C 1.0387(6) 0.7406(3) 0.0454(3) 0.097(3) Uani 1 1 d D . . . .
H31 H 1.0935 0.7456 0.0740 0.116 Uiso 1 1 calc R . . . .
C32 C 0.9708(3) 0.39553(16) 0.06965(12) 0.0258(6) Uani 1 1 d . . . . .
H32 H 0.8892 0.4032 0.0879 0.031 Uiso 1 1 calc R . . . .
C40 C 1.0176(4) 0.35091(16) 0.15948(13) 0.0332(8) Uani 1 1 d . . . . .
H40 H 0.9292 0.3499 0.1652 0.040 Uiso 1 1 calc R . . . .
C44 C 1.1977(4) 0.37236(16) 0.10357(14) 0.0341(8) Uani 1 1 d . . . . .
H44 H 1.2314 0.3857 0.0716 0.041 Uiso 1 1 calc R . . . .
C39 C 1.0646(3) 0.37176(15) 0.11123(13) 0.0284(7) Uani 1 1 d . . . . .
C41 C 1.1001(5) 0.33162(18) 0.19901(15) 0.0442(10) Uani 1 1 d . . . . .
H41 H 1.0672 0.3175 0.2309 0.053 Uiso 1 1 calc R . . . .
C35 C 0.7928(5) 0.3179(2) -0.04257(16) 0.0511(11) Uani 1 1 d . . . . .
H35 H 0.7149 0.3231 -0.0601 0.061 Uiso 1 1 calc R . . . .
C34 C 0.8228(4) 0.3559(2) -0.00032(15) 0.0410(9) Uani 1 1 d . . . . .
H34 H 0.7641 0.3858 0.0109 0.049 Uiso 1 1 calc R . . . .
C38 C 1.0252(4) 0.30371(17) 0.00884(14) 0.0359(8) Uani 1 1 d . . . . .
H38 H 1.1041 0.2988 0.0257 0.043 Uiso 1 1 calc R . . . .
C19 C 0.9786(3) 0.63307(15) 0.08023(12) 0.0234(6) Uani 1 1 d . . . . .
H19 H 0.8921 0.6263 0.0946 0.028 Uiso 1 1 calc R . . . .
C42 C 1.2330(5) 0.33345(18) 0.19091(16) 0.0450(10) Uani 1 1 d . . . . .
H42 H 1.2891 0.3213 0.2175 0.054 Uiso 1 1 calc R . . . .
C33 C 0.9407(3) 0.34952(16) 0.02560(13) 0.0299(7) Uani 1 1 d . . . . .
C36 C 0.8768(5) 0.2729(2) -0.05874(15) 0.0517(12) Uani 1 1 d . . . . .
H36 H 0.8558 0.2475 -0.0871 0.062 Uiso 1 1 calc R . . . .
C37 C 0.9926(5) 0.26507(19) -0.03305(16) 0.0465(10) Uani 1 1 d . . . . .
H37 H 1.0490 0.2339 -0.0437 0.056 Uiso 1 1 calc R . . . .
C46 C 0.6691(3) 0.56417(16) 0.28757(12) 0.0248(6) Uani 1 1 d . . . . .
C47 C 0.6100(3) 0.56367(18) 0.33742(12) 0.0309(7) Uani 1 1 d . . . . .
H47 H 0.5852 0.6011 0.3528 0.037 Uiso 1 1 calc R . . . .
C54 C 0.6930(3) 0.62587(16) 0.26045(12) 0.0275(7) Uani 1 1 d . . . . .
H54 H 0.7244 0.6173 0.2248 0.033 Uiso 1 1 calc R . . . .
C50 C 0.6848(4) 0.45011(17) 0.29233(13) 0.0332(8) Uani 1 1 d . . . . .
C55 C 0.7956(4) 0.66344(18) 0.28930(14) 0.0363(8) Uani 1 1 d . . . . .
H55A H 0.7673 0.6717 0.3246 0.054 Uiso 1 1 calc GR . . . .
H55B H 0.8096 0.7021 0.2712 0.054 Uiso 1 1 calc GR . . . .
H55C H 0.8745 0.6402 0.2903 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.5883(3) 0.5086(2) 0.36390(13) 0.0384(8) Uani 1 1 d . . . . .
H48 H 0.5496 0.5091 0.3969 0.046 Uiso 1 1 calc R . . . .
C49 C 0.6236(4) 0.45322(19) 0.34151(14) 0.0396(9) Uani 1 1 d . . . . .
H49 H 0.6066 0.4164 0.3595 0.048 Uiso 1 1 calc R . . . .
C56 C 0.5680(4) 0.66415(19) 0.25594(15) 0.0403(9) Uani 1 1 d . . . . .
H56A H 0.5039 0.6402 0.2377 0.061 Uiso 1 1 calc GR . . . .
H56B H 0.5848 0.7018 0.2368 0.061 Uiso 1 1 calc GR . . . .
H56C H 0.5373 0.6743 0.2905 0.061 Uiso 1 1 calc GR . . . .
C51 C 0.7246(5) 0.38753(18) 0.27136(16) 0.0467(10) Uani 1 1 d . . . . .
H51 H 0.7619 0.3940 0.2364 0.056 Uiso 1 1 calc R . . . .
C53 C 0.6075(6) 0.3438(2) 0.2649(2) 0.0655(15) Uani 1 1 d . . . . .
H53A H 0.5769 0.3314 0.2990 0.098 Uiso 1 1 calc GR . . . .
H53B H 0.6326 0.3076 0.2453 0.098 Uiso 1 1 calc GR . . . .
H53C H 0.5401 0.3652 0.2465 0.098 Uiso 1 1 calc GR . . . .
C52 C 0.8292(6) 0.3580(2) 0.3062(2) 0.0630(13) Uani 1 1 d . . . . .
H52A H 0.9012 0.3858 0.3089 0.095 Uiso 1 1 calc GR . . . .
H52B H 0.8568 0.3194 0.2908 0.095 Uiso 1 1 calc GR . . . .
H52C H 0.7947 0.3502 0.3407 0.095 Uiso 1 1 calc GR . . . .
O1 O 0.6630(2) 0.48802(13) 0.04322(9) 0.0352(6) Uani 1 1 d . . . . .
C58 C 0.6079(4) 0.5231(3) -0.04137(16) 0.0676(16) Uani 1 1 d . . . . .
H58A H 0.6244 0.4868 -0.0630 0.081 Uiso 1 1 calc R . . . .
H58B H 0.6047 0.5599 -0.0635 0.081 Uiso 1 1 calc R . . . .
C59 C 0.4847(4) 0.5157(3) -0.00909(16) 0.0633(15) Uani 1 1 d . . . . .
H59A H 0.4552 0.5554 0.0045 0.076 Uiso 1 1 calc R . . . .
H59B H 0.4166 0.4968 -0.0298 0.076 Uiso 1 1 calc R . . . .
C57 C 0.7075(4) 0.5298(2) 0.00199(13) 0.0441(9) Uani 1 1 d . . . . .
H57A H 0.7922 0.5178 -0.0104 0.053 Uiso 1 1 calc R . . . .
H57B H 0.7112 0.5724 0.0146 0.053 Uiso 1 1 calc R . . . .
C60 C 0.5278(4) 0.4733(2) 0.03455(16) 0.0482(10) Uani 1 1 d . . . . .
H60A H 0.4780 0.4809 0.0662 0.058 Uiso 1 1 calc R . . . .
H60B H 0.5177 0.4301 0.0244 0.058 Uiso 1 1 calc R . . . .
O2 O 1.2425(4) 0.36799(16) -0.08478(12) 0.0644(10) Uani 1 1 d . . . . .
C61 C 1.1982(5) 0.3332(2) -0.12893(17) 0.0525(11) Uani 1 1 d . . . . .
H61A H 1.1998 0.3586 -0.1605 0.063 Uiso 1 1 calc R . . . .
H61B H 1.1107 0.3189 -0.1232 0.063 Uiso 1 1 calc R . . . .
C63 C 1.4117(4) 0.3047(2) -0.11290(17) 0.0509(10) Uani 1 1 d . . . . .
H63A H 1.4562 0.3299 -0.1388 0.061 Uiso 1 1 calc R . . . .
H63B H 1.4688 0.2721 -0.1006 0.061 Uiso 1 1 calc R . . . .
C62 C 1.2888(5) 0.2785(2) -0.13447(19) 0.0534(10) Uani 1 1 d . . . . .
H62A H 1.2596 0.2431 -0.1140 0.064 Uiso 1 1 calc R . . . .
H62B H 1.2984 0.2661 -0.1710 0.064 Uiso 1 1 calc R . . . .
O3 O 0.7404(7) 0.7899(2) 0.18366(17) 0.116(2) Uani 1 1 d D . . . .
C65 C 0.6877(7) 0.7635(2) 0.13913(19) 0.0664(14) Uani 1 1 d D . . . .
H65A H 0.5966 0.7557 0.1442 0.080 Uiso 1 1 calc R . . . .
H65B H 0.7301 0.7244 0.1311 0.080 Uiso 1 1 calc R . . . .
C66 C 0.7073(8) 0.8084(3) 0.0964(2) 0.097(2) Uani 1 1 d D . . . .
H66A H 0.7285 0.7873 0.0638 0.117 Uiso 1 1 calc R . . . .
H66B H 0.6309 0.8335 0.0910 0.117 Uiso 1 1 calc R . . . .
C67 C 0.8146(6) 0.8465(3) 0.1143(3) 0.090(2) Uani 1 1 d D . . . .
H67A H 0.8216 0.8852 0.0950 0.108 Uiso 0.643(13) 1 calc R . P A 1
H67B H 0.8959 0.8243 0.1132 0.108 Uiso 0.643(13) 1 calc R . P A 1
H67C H 0.8852 0.8457 0.0894 0.108 Uiso 0.357(13) 1 calc R . P A 2
H67D H 0.7882 0.8892 0.1202 0.108 Uiso 0.357(13) 1 calc R . P A 2
C68 C 0.7667(10) 0.8560(3) 0.1696(3) 0.067(3) Uani 0.643(13) 1 d D U P A 1
H68A H 0.8320 0.8744 0.1921 0.081 Uiso 0.643(13) 1 calc R . P A 1
H68B H 0.6893 0.8813 0.1706 0.081 Uiso 0.643(13) 1 calc R . P A 1
C69 C 0.8481(10) 0.8172(7) 0.1615(4) 0.054(4) Uani 0.357(13) 1 d D U P A 2
H69A H 0.9130 0.7857 0.1548 0.064 Uiso 0.357(13) 1 calc R . P A 2
H69B H 0.8839 0.8475 0.1857 0.064 Uiso 0.357(13) 1 calc R . P A 2
C64 C 1.3623(6) 0.3437(3) -0.06816(19) 0.0706(15) Uani 1 1 d . . . . .
H64A H 1.3514 0.3184 -0.0368 0.085 Uiso 1 1 calc R . . . .
H64B H 1.4220 0.3771 -0.0603 0.085 Uiso 1 1 calc R . . . .


_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 Cl1 2.2769(9) . ?
Fe1 Cl2 2.2870(10) . ?
Fe1 N2 2.294(2) . ?
Fe1 N1 2.144(2) . ?
Fe1 O1 2.288(2) . ?
C14 C13 1.403(5) . ?
C14 C15 1.402(4) . ?
C14 C19 1.525(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C4 C3 1.415(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.368(5) . ?
C17 C18 1.404(4) . ?
C16 C15 1.376(5) . ?
C16 F1 1.370(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(4) . ?
N2 C12 1.274(4) . ?
N2 C45 1.458(4) . ?
C12 C1 1.521(4) . ?
C12 C8 1.475(4) . ?
C6 C7 1.405(4) . ?
C6 C11 1.417(4) . ?
C13 N1 1.448(4) . ?
C13 C18 1.404(4) . ?
N1 C1 1.289(4) . ?
C7 C2 1.419(4) . ?
C7 C8 1.413(4) . ?
C2 C1 1.467(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.421(5) . ?
C18 C32 1.524(5) . ?
C8 C9 1.377(4) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C45 C46 1.395(5) . ?
C45 C50 1.414(5) . ?
C20 C21 1.393(4) . ?
C20 C25 1.394(5) . ?
C20 C19 1.516(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.389(5) . ?
C43 C42 1.371(6) . ?
C26 C27 1.371(6) . ?
C26 C31 1.361(5) . ?
C26 C19 1.535(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.332(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.340(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9800 . ?
C32 C39 1.526(4) . ?
C32 C33 1.526(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.394(5) . ?
C40 C41 1.384(5) . ?
C44 H44 0.9300 . ?
C44 C39 1.396(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.395(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(5) . ?
C35 C36 1.366(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.396(5) . ?
C38 H38 0.9300 . ?
C38 C33 1.386(5) . ?
C38 C37 1.392(5) . ?
C19 H19 0.9800 . ?
C42 H42 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.378(7) . ?
C37 H37 0.9300 . ?
C46 C47 1.408(4) . ?
C46 C54 1.515(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(5) . ?
C54 H54 0.9800 . ?
C54 C55 1.524(5) . ?
C54 C56 1.541(5) . ?
C50 C49 1.404(5) . ?
C50 C51 1.504(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.370(6) . ?
C49 H49 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C51 H51 0.9800 . ?
C51 C53 1.546(7) . ?
C51 C52 1.539(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O1 C57 1.456(5) . ?
O1 C60 1.456(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.528(6) . ?
C58 C57 1.518(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.503(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
O2 C61 1.424(6) . ?
O2 C64 1.414(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.513(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.498(7) . ?
C63 C64 1.502(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
O3 C65 1.379(6) . ?
O3 C68 1.491(8) . ?
O3 C69 1.383(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.467(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.455(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C67 H67D 0.9700 . ?
C67 C68 1.504(10) . ?
C67 C69 1.398(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?

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
Cl1 Fe1 Cl2 137.10(4) . . ?
Cl1 Fe1 N2 98.89(7) . . ?
Cl1 Fe1 O1 86.82(7) . . ?
Cl2 Fe1 N2 93.73(7) . . ?
Cl2 Fe1 O1 84.12(7) . . ?
N1 Fe1 Cl1 109.71(7) . . ?
N1 Fe1 Cl2 113.03(7) . . ?
N1 Fe1 N2 77.37(9) . . ?
N1 Fe1 O1 97.75(9) . . ?
O1 Fe1 N2 173.46(9) . . ?
C13 C14 C19 122.3(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C19 120.4(3) . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C3 C4 H4 118.8 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(3) . . ?
C18 C17 H17 120.9 . . ?
C17 C16 C15 124.2(3) . . ?
C17 C16 F1 118.4(3) . . ?
F1 C16 C15 117.3(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C12 N2 Fe1 109.43(18) . . ?
C12 N2 C45 117.6(2) . . ?
C45 N2 Fe1 132.98(18) . . ?
N2 C12 C1 119.8(2) . . ?
N2 C12 C8 133.6(3) . . ?
C8 C12 C1 106.6(2) . . ?
C5 C6 C11 126.9(3) . . ?
C7 C6 C5 116.7(3) . . ?
C7 C6 C11 116.4(3) . . ?
C14 C13 N1 119.0(3) . . ?
C14 C13 C18 122.7(3) . . ?
C18 C13 N1 118.2(3) . . ?
C13 N1 Fe1 126.49(18) . . ?
C1 N1 Fe1 114.10(18) . . ?
C1 N1 C13 119.2(2) . . ?
C6 C7 C2 122.8(3) . . ?
C6 C7 C8 123.3(3) . . ?
C8 C7 C2 113.9(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 134.8(3) . . ?
C7 C2 C1 106.2(2) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C11 C10 H10 118.7 . . ?
C11 C10 C9 122.7(3) . . ?
C9 C10 H10 118.7 . . ?
N1 C1 C12 118.8(2) . . ?
N1 C1 C2 134.1(3) . . ?
C2 C1 C12 107.0(2) . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C32 120.4(3) . . ?
C13 C18 C32 121.4(3) . . ?
C7 C8 C12 106.2(2) . . ?
C9 C8 C12 134.6(3) . . ?
C9 C8 C7 119.2(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.1(3) . . ?
C8 C9 H9 120.9 . . ?
C46 C45 N2 118.7(3) . . ?
C46 C45 C50 122.3(3) . . ?
C50 C45 N2 119.0(3) . . ?
C21 C20 C25 118.1(3) . . ?
C21 C20 C19 121.0(3) . . ?
C25 C20 C19 121.0(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(4) . . ?
C27 C26 C19 121.4(3) . . ?
C31 C26 C27 115.1(4) . . ?
C31 C26 C19 123.5(3) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 121.3 . . ?
C28 C29 C30 117.4(4) . . ?
C30 C29 H29 121.3 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.2(5) . . ?
C31 C30 H30 118.9 . . ?
C26 C31 C30 121.7(4) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C18 C32 H32 106.2 . . ?
C18 C32 C39 111.1(3) . . ?
C18 C32 C33 111.4(3) . . ?
C39 C32 H32 106.2 . . ?
C39 C32 C33 115.0(3) . . ?
C33 C32 H32 106.2 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(4) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C39 120.5(4) . . ?
C39 C44 H44 119.8 . . ?
C40 C39 C32 119.6(3) . . ?
C40 C39 C44 118.2(3) . . ?
C44 C39 C32 122.2(3) . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C14 C19 C26 112.4(3) . . ?
C14 C19 H19 106.9 . . ?
C20 C19 C14 111.2(2) . . ?
C20 C19 C26 112.1(3) . . ?
C20 C19 H19 106.9 . . ?
C26 C19 H19 106.9 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C34 C33 C32 117.5(3) . . ?
C38 C33 C32 123.8(3) . . ?
C38 C33 C34 118.6(3) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C45 C46 C47 117.7(3) . . ?
C45 C46 C54 123.0(3) . . ?
C47 C46 C54 119.2(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(3) . . ?
C48 C47 H47 119.4 . . ?
C46 C54 H54 108.1 . . ?
C46 C54 C55 111.0(3) . . ?
C46 C54 C56 111.3(3) . . ?
C55 C54 H54 108.1 . . ?
C55 C54 C56 110.0(3) . . ?
C56 C54 H54 108.1 . . ?
C45 C50 C51 124.4(3) . . ?
C49 C50 C45 116.7(3) . . ?
C49 C50 C51 118.8(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C50 C49 H49 118.9 . . ?
C48 C49 C50 122.2(3) . . ?
C48 C49 H49 118.9 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C51 H51 107.6 . . ?
C50 C51 C53 111.4(4) . . ?
C50 C51 C52 111.0(4) . . ?
C53 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
C52 C51 C53 111.4(4) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C57 O1 Fe1 123.7(2) . . ?
C57 O1 C60 109.3(3) . . ?
C60 O1 Fe1 112.2(2) . . ?
H58A C58 H58B 109.4 . . ?
C59 C58 H58A 111.6 . . ?
C59 C58 H58B 111.6 . . ?
C57 C58 H58A 111.6 . . ?
C57 C58 H58B 111.6 . . ?
C57 C58 C59 101.0(3) . . ?
C58 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 C58 102.2(4) . . ?
C60 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
O1 C57 C58 104.4(3) . . ?
O1 C57 H57A 110.9 . . ?
O1 C57 H57B 110.9 . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
O1 C60 C59 105.5(4) . . ?
O1 C60 H60A 110.6 . . ?
O1 C60 H60B 110.6 . . ?
C59 C60 H60A 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.8 . . ?
C64 O2 C61 109.0(3) . . ?
O2 C61 H61A 110.5 . . ?
O2 C61 H61B 110.5 . . ?
O2 C61 C62 106.3(4) . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H63A C63 H63B 109.3 . . ?
C62 C63 H63A 111.5 . . ?
C62 C63 H63B 111.5 . . ?
C62 C63 C64 101.3(4) . . ?
C64 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C61 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
C63 C62 C61 101.7(4) . . ?
C63 C62 H62A 111.4 . . ?
C63 C62 H62B 111.4 . . ?
H62A C62 H62B 109.3 . . ?
C65 O3 C68 105.5(4) . . ?
C65 O3 C69 99.3(6) . . ?
O3 C65 H65A 110.4 . . ?
O3 C65 H65B 110.4 . . ?
O3 C65 C66 106.5(4) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 C65 104.1(5) . . ?
C67 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C66 C67 H67A 112.4 . . ?
C66 C67 H67B 112.4 . . ?
C66 C67 H67C 111.4 . . ?
C66 C67 H67D 111.4 . . ?
C66 C67 C68 96.7(6) . . ?
H67A C67 H67B 110.0 . . ?
H67C C67 H67D 109.2 . . ?
C68 C67 H67A 112.4 . . ?
C68 C67 H67B 112.4 . . ?
C69 C67 C66 101.9(7) . . ?
C69 C67 H67C 111.4 . . ?
C69 C67 H67D 111.4 . . ?
O3 C68 C67 98.9(6) . . ?
O3 C68 H68A 112.0 . . ?
O3 C68 H68B 112.0 . . ?
C67 C68 H68A 112.0 . . ?
C67 C68 H68B 112.0 . . ?
H68A C68 H68B 109.7 . . ?
O3 C69 C67 109.8(8) . . ?
O3 C69 H69A 109.7 . . ?
O3 C69 H69B 109.7 . . ?
C67 C69 H69A 109.7 . . ?
C67 C69 H69B 109.7 . . ?
H69A C69 H69B 108.2 . . ?
O2 C64 C63 106.3(4) . . ?
O2 C64 H64A 110.5 . . ?
O2 C64 H64B 110.5 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 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
Fe1 N2 C12 C1 2.4(4) . . . . ?
Fe1 N2 C12 C8 -177.8(3) . . . . ?
Fe1 N2 C45 C46 -90.2(3) . . . . ?
Fe1 N2 C45 C50 91.3(3) . . . . ?
Fe1 N1 C1 C12 -7.1(3) . . . . ?
Fe1 N1 C1 C2 172.9(3) . . . . ?
Fe1 O1 C57 C58 -153.7(3) . . . . ?
Fe1 O1 C60 C59 132.5(3) . . . . ?
C14 C13 N1 Fe1 95.8(3) . . . . ?
C14 C13 N1 C1 -89.3(3) . . . . ?
C14 C13 C18 C17 4.5(4) . . . . ?
C14 C13 C18 C32 -176.6(3) . . . . ?
C4 C5 C6 C7 2.4(5) . . . . ?
C4 C5 C6 C11 -177.2(4) . . . . ?
C4 C3 C2 C7 1.2(5) . . . . ?
C4 C3 C2 C1 -179.9(3) . . . . ?
C17 C16 C15 C14 1.1(5) . . . . ?
C17 C18 C32 C39 96.4(3) . . . . ?
C17 C18 C32 C33 -33.2(4) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C16 C17 C18 C32 -179.5(3) . . . . ?
C5 C4 C3 C2 -1.4(5) . . . . ?
C5 C6 C7 C2 -2.5(5) . . . . ?
C5 C6 C7 C8 178.6(3) . . . . ?
C5 C6 C11 C10 -179.6(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C2 C1 C12 178.7(4) . . . . ?
C3 C2 C1 N1 -1.3(7) . . . . ?
N2 C12 C1 N1 3.1(4) . . . . ?
N2 C12 C1 C2 -177.0(3) . . . . ?
N2 C12 C8 C7 177.4(4) . . . . ?
N2 C12 C8 C9 -4.0(7) . . . . ?
N2 C45 C46 C47 -176.1(3) . . . . ?
N2 C45 C46 C54 1.3(4) . . . . ?
N2 C45 C50 C49 177.0(3) . . . . ?
N2 C45 C50 C51 -1.3(5) . . . . ?
C12 N2 C45 C46 92.1(4) . . . . ?
C12 N2 C45 C50 -86.4(4) . . . . ?
C12 C8 C9 C10 -178.9(3) . . . . ?
C6 C7 C2 C3 0.7(5) . . . . ?
C6 C7 C2 C1 -178.4(3) . . . . ?
C6 C7 C8 C12 -179.5(3) . . . . ?
C6 C7 C8 C9 1.6(5) . . . . ?
C6 C11 C10 C9 0.4(6) . . . . ?
C13 C14 C15 C16 2.7(4) . . . . ?
C13 C14 C19 C20 79.6(4) . . . . ?
C13 C14 C19 C26 -153.8(3) . . . . ?
C13 N1 C1 C12 177.4(3) . . . . ?
C13 N1 C1 C2 -2.6(5) . . . . ?
C13 C18 C32 C39 -82.6(4) . . . . ?
C13 C18 C32 C33 147.8(3) . . . . ?
N1 C13 C18 C17 -179.6(3) . . . . ?
N1 C13 C18 C32 -0.6(4) . . . . ?
C7 C6 C11 C10 0.7(5) . . . . ?
C7 C2 C1 C12 -2.3(3) . . . . ?
C7 C2 C1 N1 177.6(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C2 C7 C8 C12 1.5(4) . . . . ?
C2 C7 C8 C9 -177.4(3) . . . . ?
C11 C6 C7 C2 177.1(3) . . . . ?
C11 C6 C7 C8 -1.8(5) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
C1 C12 C8 C7 -2.8(3) . . . . ?
C1 C12 C8 C9 175.7(4) . . . . ?
C18 C17 C16 C15 -2.2(5) . . . . ?
C18 C17 C16 F1 179.6(3) . . . . ?
C18 C13 N1 Fe1 -80.3(3) . . . . ?
C18 C13 N1 C1 94.6(3) . . . . ?
C18 C32 C39 C40 130.8(3) . . . . ?
C18 C32 C39 C44 -46.6(4) . . . . ?
C18 C32 C33 C34 -78.2(4) . . . . ?
C18 C32 C33 C38 99.3(4) . . . . ?
C8 C12 C1 N1 -176.7(3) . . . . ?
C8 C12 C1 C2 3.2(3) . . . . ?
C8 C7 C2 C3 179.7(3) . . . . ?
C8 C7 C2 C1 0.6(4) . . . . ?
C15 C14 C13 N1 178.6(3) . . . . ?
C15 C14 C13 C18 -5.5(4) . . . . ?
C15 C14 C19 C20 -100.4(3) . . . . ?
C15 C14 C19 C26 26.1(4) . . . . ?
F1 C16 C15 C14 179.3(3) . . . . ?
C45 N2 C12 C1 -179.3(3) . . . . ?
C45 N2 C12 C8 0.4(5) . . . . ?
C45 C46 C47 C48 -1.5(5) . . . . ?
C45 C46 C54 C55 -108.9(3) . . . . ?
C45 C46 C54 C56 128.2(3) . . . . ?
C45 C50 C49 C48 -0.5(6) . . . . ?
C45 C50 C51 C53 -121.8(4) . . . . ?
C45 C50 C51 C52 113.4(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C20 C25 C24 0.5(5) . . . . ?
C21 C20 C19 C14 -131.4(3) . . . . ?
C21 C20 C19 C26 101.9(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C20 0.4(5) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C25 C20 C19 C14 50.2(4) . . . . ?
C25 C20 C19 C26 -76.5(4) . . . . ?
C43 C44 C39 C32 176.8(3) . . . . ?
C43 C44 C39 C40 -0.7(5) . . . . ?
C26 C27 C28 C29 -0.8(10) . . . . ?
C27 C26 C31 C30 0.6(11) . . . . ?
C27 C26 C19 C14 55.8(5) . . . . ?
C27 C26 C19 C20 -178.1(4) . . . . ?
C27 C28 C29 C30 4.0(10) . . . . ?
C28 C29 C30 C31 -5.0(12) . . . . ?
C29 C30 C31 C26 2.8(14) . . . . ?
C31 C26 C27 C28 -1.6(9) . . . . ?
C31 C26 C19 C14 -120.8(5) . . . . ?
C31 C26 C19 C20 5.3(6) . . . . ?
C40 C41 C42 C43 -1.3(6) . . . . ?
C44 C43 C42 C41 1.0(6) . . . . ?
C39 C32 C33 C34 154.3(3) . . . . ?
C39 C32 C33 C38 -28.2(5) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C41 C40 C39 C32 -177.1(3) . . . . ?
C41 C40 C39 C44 0.4(5) . . . . ?
C35 C34 C33 C32 176.3(3) . . . . ?
C35 C34 C33 C38 -1.4(6) . . . . ?
C35 C36 C37 C38 -1.1(6) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C19 C14 C13 N1 -1.5(4) . . . . ?
C19 C14 C13 C18 174.4(3) . . . . ?
C19 C14 C15 C16 -177.3(3) . . . . ?
C19 C20 C21 C22 -179.1(3) . . . . ?
C19 C20 C25 C24 178.9(3) . . . . ?
C19 C26 C27 C28 -178.4(5) . . . . ?
C19 C26 C31 C30 177.4(7) . . . . ?
C42 C43 C44 C39 0.0(5) . . . . ?
C33 C32 C39 C40 -101.5(3) . . . . ?
C33 C32 C39 C44 81.1(4) . . . . ?
C33 C38 C37 C36 1.2(6) . . . . ?
C36 C35 C34 C33 1.5(6) . . . . ?
C37 C38 C33 C32 -177.5(3) . . . . ?
C37 C38 C33 C34 0.1(5) . . . . ?
C46 C45 C50 C49 -1.5(5) . . . . ?
C46 C45 C50 C51 -179.8(4) . . . . ?
C46 C47 C48 C49 -0.4(5) . . . . ?
C47 C46 C54 C55 68.4(4) . . . . ?
C47 C46 C54 C56 -54.4(4) . . . . ?
C47 C48 C49 C50 1.4(6) . . . . ?
C54 C46 C47 C48 -179.0(3) . . . . ?
C50 C45 C46 C47 2.4(5) . . . . ?
C50 C45 C46 C54 179.8(3) . . . . ?
C49 C50 C51 C53 59.9(5) . . . . ?
C49 C50 C51 C52 -64.9(5) . . . . ?
C51 C50 C49 C48 177.9(4) . . . . ?
C58 C59 C60 O1 31.3(5) . . . . ?
C59 C58 C57 O1 36.6(5) . . . . ?
C57 O1 C60 C59 -8.5(4) . . . . ?
C57 C58 C59 C60 -41.3(5) . . . . ?
C60 O1 C57 C58 -18.0(5) . . . . ?
O2 C61 C62 C63 -29.6(4) . . . . ?
C61 O2 C64 C63 16.7(5) . . . . ?
C62 C63 C64 O2 -34.7(5) . . . . ?
O3 C65 C66 C67 22.2(9) . . . . ?
C65 O3 C68 C67 -39.7(8) . . . . ?
C65 O3 C69 C67 43.6(11) . . . . ?
C65 C66 C67 C68 -45.4(7) . . . . ?
C65 C66 C67 C69 4.0(9) . . . . ?
C66 C67 C68 O3 50.9(7) . . . . ?
C66 C67 C69 O3 -29.7(12) . . . . ?
C68 O3 C65 C66 11.6(9) . . . . ?
C69 O3 C65 C66 -38.7(9) . . . . ?
C64 O2 C61 C62 8.3(5) . . . . ?
C64 C63 C62 C61 38.1(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.937
_oxdiff_exptl_absorpt_empirical_full_min 0.640
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.485(4)
2 0.515(4)

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16120803
_database_code_depnum_ccdc_archive 'CCDC 1530841'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            (Mes-BIANCl)FeCl2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H49 Cl3 Fe N2 O'
_chemical_formula_sum            'C57 H49 Cl3 Fe N2 O'
_chemical_formula_weight         940.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Fe Cl'
_chemical_oxdiff_usercomment     BIAN--FeCl2(-Cl)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.01587(18)
_cell_length_b                   14.80189(15)
_cell_length_c                   16.80964(17)
_cell_angle_alpha                90
_cell_angle_beta                 103.5203(10)
_cell_angle_gamma                90
_cell_volume                     4600.30(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0540
_cell_measurement_theta_min      3.9820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.983
_diffrn_reflns_theta_min         3.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  64.00   1.00    1.02    --   41.89 -37.00 -60.00   41
  2  ω     27.00  95.00   1.00    4.08    --  108.44 -94.00-180.00   68
  3  ω     80.00 108.00   1.00    4.08    --  108.44 -94.00-150.00   28
  4  ω     36.00 128.00   1.00    4.08    --  108.44 -45.00-180.00   92
  5  ω    103.00 153.00   1.00    4.08    --  108.44  96.00 -90.00   50
  6  ω    101.00 126.00   1.00    4.08    --  108.44 -61.00 150.00   25
  7  ω     58.00  94.00   1.00    4.08    --  108.44 -94.00  60.00   36
  8  ω     28.00  54.00   1.00    4.08    --  108.44 -94.00  60.00   26
  9  ω     26.00 168.00   1.00    4.08    --  108.44   0.00  90.00  142
 10  ω    -33.00  -7.00   1.00    1.02    --   41.89 -37.00 -60.00   26
 11  ω   -115.00 -14.00   1.00    1.02    --  -41.89 -57.00  90.00  101
 12  ω    -79.00  -2.00   1.00    1.02    --  -41.89 125.00-180.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012736000
_diffrn_orient_matrix_UB_12      0.0802297000
_diffrn_orient_matrix_UB_13      0.0586739000
_diffrn_orient_matrix_UB_21      0.0450038000
_diffrn_orient_matrix_UB_22      0.0551268000
_diffrn_orient_matrix_UB_23      -0.0480488000
_diffrn_orient_matrix_UB_31      -0.0701195000
_diffrn_orient_matrix_UB_32      0.0368705000
_diffrn_orient_matrix_UB_33      -0.0559440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7685
_reflns_number_total             8354
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.084
_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)+(0.1320P)²+0.3630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C54(H54A,H54B), C56(H56A,H56B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C3(H3), C42(H42), C47(H47), C11(H11), C32(H32), C22(H22),
 C38(H38), C26(H26), C13(H13), C15(H15), C29(H29), C36(H36), C41(H41), C19(H19),
  C18(H18), C49(H49), C37(H37), C40(H40), C24(H24), C25(H25), C30(H30),
 C31(H31), C12(H12), C9(H9), C10(H10), C17(H17), C23(H23), C16(H16)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.36693(2) 0.66534(3) 0.37241(3) 0.01753(17) Uani 1 1 d . . . . .
Cl3 Cl -0.01383(4) 0.65791(5) 0.46121(5) 0.0253(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40129(4) 0.57166(6) 0.48282(5) 0.0308(2) Uani 1 1 d . . . . .
Cl1 Cl 0.33505(5) 0.81194(6) 0.37811(6) 0.0371(2) Uani 1 1 d . . . . .
N1 N 0.36464(13) 0.59443(18) 0.25952(15) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.24907(12) 0.60806(16) 0.33252(13) 0.0139(5) Uani 1 1 d . . . . .
C5 C 0.11345(16) 0.5800(2) 0.45964(17) 0.0176(6) Uani 1 1 d . . . . .
H5 H 0.1053 0.5450 0.5026 0.021 Uiso 1 1 calc R . . . .
C33 C 0.24382(15) 0.55469(19) 0.27143(16) 0.0153(5) Uani 1 1 d . . . . .
C34 C 0.30716(16) 0.5495(2) 0.23077(17) 0.0170(6) Uani 1 1 d . . . . .
C4 C 0.06479(15) 0.6454(2) 0.42530(18) 0.0178(6) Uani 1 1 d . . . . .
C43 C 0.18710(16) 0.4947(2) 0.22542(17) 0.0171(6) Uani 1 1 d . . . . .
C14 C 0.23650(15) 0.4803(2) 0.55695(17) 0.0209(6) Uani 1 1 d . . . . .
C20 C 0.15210(15) 0.75094(19) 0.26460(16) 0.0156(5) Uani 1 1 d . . . . .
H20 H 0.2047 0.7575 0.2748 0.019 Uiso 1 1 calc R . . . .
C1 C 0.18641(15) 0.62072(19) 0.36551(17) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.13790(15) 0.6908(2) 0.33322(17) 0.0155(5) Uani 1 1 d . . . . .
C28 C 0.06297(18) 0.6606(2) 0.1577(2) 0.0250(7) Uani 1 1 d . . . . .
H28 H 0.0327 0.6566 0.1937 0.030 Uiso 1 1 calc R . . . .
C3 C 0.07583(16) 0.7020(2) 0.36336(18) 0.0185(6) Uani 1 1 d . . . . .
H3 H 0.0423 0.7467 0.3422 0.022 Uiso 1 1 calc R . . . .
C45 C 0.42188(16) 0.5883(2) 0.21616(18) 0.0201(6) Uani 1 1 d . . . . .
C42 C 0.11883(16) 0.4707(2) 0.23202(18) 0.0209(6) Uani 1 1 d . . . . .
H42 H 0.0993 0.4950 0.2731 0.025 Uiso 1 1 calc R . . . .
C35 C 0.28534(16) 0.4879(2) 0.16075(18) 0.0202(6) Uani 1 1 d . . . . .
C47 C 0.52709(17) 0.5144(2) 0.1932(2) 0.0261(7) Uani 1 1 d . . . . .
H47 H 0.5630 0.4708 0.2075 0.031 Uiso 1 1 calc R . . . .
C6 C 0.17541(15) 0.56605(19) 0.42978(17) 0.0154(5) Uani 1 1 d . . . . .
C44 C 0.21489(17) 0.4568(2) 0.16168(18) 0.0205(6) Uani 1 1 d . . . . .
C11 C 0.1830(3) 0.2385(3) 0.3364(2) 0.0401(9) Uani 1 1 d . . . . .
H11 H 0.1740 0.1833 0.3095 0.048 Uiso 1 1 calc R . . . .
C32 C 0.17241(18) 0.7130(2) 0.12611(19) 0.0264(7) Uani 1 1 d . . . . .
H32 H 0.2157 0.7448 0.1404 0.032 Uiso 1 1 calc R . . . .
C22 C 0.14581(19) 0.9012(2) 0.3336(2) 0.0267(7) Uani 1 1 d . . . . .
H22 H 0.1775 0.8777 0.3796 0.032 Uiso 1 1 calc R . . . .
C38 C 0.2102(2) 0.3656(3) 0.0429(2) 0.0344(8) Uani 1 1 d . . . . .
H38 H 0.1869 0.3244 0.0037 0.041 Uiso 1 1 calc R . . . .
C46 C 0.47464(17) 0.5211(2) 0.23889(19) 0.0235(6) Uani 1 1 d . . . . .
C21 C 0.12183(16) 0.8464(2) 0.26511(18) 0.0179(6) Uani 1 1 d . . . . .
C50 C 0.42194(18) 0.6486(2) 0.1524(2) 0.0259(7) Uani 1 1 d . . . . .
C26 C 0.07396(17) 0.8835(2) 0.1974(2) 0.0271(7) Uani 1 1 d . . . . .
H26 H 0.0564 0.8482 0.1512 0.032 Uiso 1 1 calc R . . . .
C7 C 0.22886(16) 0.4915(2) 0.46530(17) 0.0180(6) Uani 1 1 d . . . . .
H7 H 0.2762 0.5112 0.4581 0.022 Uiso 1 1 calc R . . . .
C8 C 0.21143(17) 0.4034(2) 0.41803(17) 0.0195(6) Uani 1 1 d . . . . .
C13 C 0.14213(18) 0.3652(2) 0.4022(2) 0.0248(6) Uani 1 1 d . . . . .
H13 H 0.1052 0.3953 0.4190 0.030 Uiso 1 1 calc R . . . .
C15 C 0.2178(2) 0.4018(3) 0.5918(2) 0.0326(8) Uani 1 1 d . . . . .
H15 H 0.1975 0.3541 0.5582 0.039 Uiso 1 1 calc R . . . .
C29 C 0.0420(2) 0.6208(3) 0.0808(2) 0.0325(8) Uani 1 1 d . . . . .
H29 H -0.0020 0.5906 0.0656 0.039 Uiso 1 1 calc R . . . .
C48 C 0.52737(18) 0.5708(3) 0.1274(2) 0.0308(7) Uani 1 1 d . . . . .
C39 C 0.17559(19) 0.3960(2) 0.10396(19) 0.0253(7) Uani 1 1 d . . . . .
C36 C 0.31681(19) 0.4577(3) 0.0991(2) 0.0298(7) Uani 1 1 d . . . . .
H36 H 0.3626 0.4773 0.0962 0.036 Uiso 1 1 calc R . . . .
C27 C 0.12826(16) 0.7059(2) 0.18152(17) 0.0189(6) Uani 1 1 d . . . . .
C41 C 0.07888(18) 0.4085(2) 0.1755(2) 0.0275(7) Uani 1 1 d . . . . .
H41 H 0.0330 0.3914 0.1805 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2664(2) 0.5508(3) 0.6082(2) 0.0318(7) Uani 1 1 d . . . . .
H19 H 0.2800 0.6036 0.5859 0.038 Uiso 1 1 calc R . . . .
C18 C 0.2763(2) 0.5432(3) 0.6926(2) 0.0423(10) Uani 1 1 d . . . . .
H18 H 0.2950 0.5914 0.7264 0.051 Uiso 1 1 calc R . . . .
C49 C 0.47530(19) 0.6380(3) 0.1083(2) 0.0310(7) Uani 1 1 d . . . . .
H49 H 0.4759 0.6769 0.0650 0.037 Uiso 1 1 calc R . . . .
C37 C 0.2778(2) 0.3963(3) 0.0410(2) 0.0365(8) Uani 1 1 d . . . . .
H37 H 0.2988 0.3758 -0.0003 0.044 Uiso 1 1 calc R . . . .
C40 C 0.1060(2) 0.3723(2) 0.1129(2) 0.0288(7) Uani 1 1 d . . . . .
H40 H 0.0781 0.3319 0.0764 0.035 Uiso 1 1 calc R . . . .
C24 C 0.0762(2) 1.0255(2) 0.2655(3) 0.0377(9) Uani 1 1 d . . . . .
H24 H 0.0610 1.0853 0.2654 0.045 Uiso 1 1 calc R . . . .
C25 C 0.0524(2) 0.9730(3) 0.1986(3) 0.0374(9) Uani 1 1 d . . . . .
H25 H 0.0212 0.9974 0.1527 0.045 Uiso 1 1 calc R . . . .
C30 C 0.0872(2) 0.6263(3) 0.0266(2) 0.0347(8) Uani 1 1 d . . . . .
H30 H 0.0738 0.5991 -0.0246 0.042 Uiso 1 1 calc R . . . .
C51 C 0.47384(19) 0.4570(3) 0.3082(2) 0.0312(7) Uani 1 1 d . . . . .
H51A H 0.4734 0.4908 0.3568 0.047 Uiso 1 1 calc GR . . . .
H51B H 0.5162 0.4195 0.3177 0.047 Uiso 1 1 calc GR . . . .
H51C H 0.4314 0.4197 0.2943 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.1516(2) 0.6723(3) 0.0492(2) 0.0378(9) Uani 1 1 d . . . . .
H31 H 0.1816 0.6763 0.0129 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1277(2) 0.2825(3) 0.3617(2) 0.0333(8) Uani 1 1 d . . . . .
H12 H 0.0816 0.2574 0.3517 0.040 Uiso 1 1 calc R . . . .
C9 C 0.2659(2) 0.3586(2) 0.3919(2) 0.0291(7) Uani 1 1 d . . . . .
H9 H 0.3121 0.3831 0.4016 0.035 Uiso 1 1 calc R . . . .
C52 C 0.5832(2) 0.5601(3) 0.0776(3) 0.0434(10) Uani 1 1 d . . . . .
H52A H 0.6147 0.6117 0.0859 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.5595 0.5555 0.0207 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.6110 0.5065 0.0945 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.2507(2) 0.2755(3) 0.3508(2) 0.0369(8) Uani 1 1 d . . . . .
H10 H 0.2872 0.2455 0.3330 0.044 Uiso 1 1 calc R . . . .
C53 C 0.3654(2) 0.7203(3) 0.1282(2) 0.0372(8) Uani 1 1 d . . . . .
H53A H 0.3221 0.6939 0.0954 0.056 Uiso 1 1 calc GR . . . .
H53B H 0.3827 0.7662 0.0973 0.056 Uiso 1 1 calc GR . . . .
H53C H 0.3551 0.7466 0.1765 0.056 Uiso 1 1 calc GR . . . .
C17 C 0.2580(2) 0.4637(4) 0.7258(2) 0.0502(12) Uani 1 1 d . . . . .
H17 H 0.2654 0.4579 0.7823 0.060 Uiso 1 1 calc R . . . .
C23 C 0.1233(2) 0.9898(2) 0.3343(2) 0.0339(8) Uani 1 1 d . . . . .
H23 H 0.1396 1.0254 0.3805 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2290(2) 0.3932(4) 0.6757(3) 0.0472(11) Uani 1 1 d . . . . .
H16 H 0.2169 0.3397 0.6983 0.057 Uiso 1 1 calc R . . . .
O1 O 0.48228(12) 0.69745(18) 0.38140(16) 0.0312(5) Uani 1 1 d . . . . .
C57 C 0.5067(2) 0.7682(3) 0.3357(3) 0.0380(8) Uani 1 1 d . . . . .
H57A H 0.5121 0.8246 0.3659 0.046 Uiso 1 1 calc R . . . .
H57B H 0.4730 0.7771 0.2833 0.046 Uiso 1 1 calc R . . . .
C54 C 0.5463(2) 0.6684(3) 0.4409(3) 0.0387(9) Uani 1 1 d . . . . .
H54A H 0.5404 0.6073 0.4591 0.046 Uiso 1 1 calc R . . . .
H54B H 0.5560 0.7082 0.4881 0.046 Uiso 1 1 calc R . . . .
C56 C 0.5792(2) 0.7352(3) 0.3242(3) 0.0465(10) Uani 1 1 d . . . . .
H56A H 0.6121 0.7853 0.3247 0.056 Uiso 1 1 calc R . . . .
H56B H 0.5735 0.7027 0.2731 0.056 Uiso 1 1 calc R . . . .
C55 C 0.6067(2) 0.6730(4) 0.3969(4) 0.0555(13) Uani 1 1 d . . . . .
H55A H 0.6172 0.6134 0.3786 0.067 Uiso 1 1 calc R . . . .
H55B H 0.6502 0.6972 0.4324 0.067 Uiso 1 1 calc R . . . .


_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 Cl2 2.2864(9) . ?
Fe1 Cl1 2.2611(9) . ?
Fe1 N1 2.160(3) . ?
Fe1 N2 2.343(2) . ?
Fe1 O1 2.215(2) . ?
Cl3 C4 1.748(3) . ?
N1 C34 1.274(4) . ?
N1 C45 1.447(4) . ?
N2 C33 1.281(4) . ?
N2 C1 1.439(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(4) . ?
C5 C6 1.400(4) . ?
C33 C34 1.520(4) . ?
C33 C43 1.470(4) . ?
C34 C35 1.470(4) . ?
C4 C3 1.390(4) . ?
C43 C42 1.375(4) . ?
C43 C44 1.416(4) . ?
C14 C7 1.522(4) . ?
C14 C15 1.385(5) . ?
C14 C19 1.387(5) . ?
C20 H20 0.9800 . ?
C20 C2 1.530(4) . ?
C20 C21 1.526(4) . ?
C20 C27 1.518(4) . ?
C1 C2 1.410(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.399(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(5) . ?
C28 C27 1.386(5) . ?
C3 H3 0.9300 . ?
C45 C46 1.401(5) . ?
C45 C50 1.395(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.410(5) . ?
C35 C44 1.420(4) . ?
C35 C36 1.386(5) . ?
C47 H47 0.9300 . ?
C47 C46 1.397(5) . ?
C47 C48 1.387(5) . ?
C6 C7 1.524(4) . ?
C44 C39 1.404(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(6) . ?
C11 C10 1.368(6) . ?
C32 H32 0.9300 . ?
C32 C27 1.396(5) . ?
C32 C31 1.397(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.395(5) . ?
C22 C23 1.379(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.416(5) . ?
C38 C37 1.371(6) . ?
C46 C51 1.506(5) . ?
C21 C26 1.394(4) . ?
C50 C49 1.399(5) . ?
C50 C53 1.498(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.523(4) . ?
C8 C13 1.401(5) . ?
C8 C9 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(6) . ?
C48 C49 1.387(5) . ?
C48 C52 1.506(5) . ?
C39 C40 1.411(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.411(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.384(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(7) . ?
C49 H49 0.9300 . ?
C37 H37 0.9300 . ?
C40 H40 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.354(6) . ?
C24 C23 1.392(6) . ?
C25 H25 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C31 H31 0.9300 . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.407(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C10 H10 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.373(8) . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
O1 C57 1.438(5) . ?
O1 C54 1.448(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.516(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.507(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.521(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?

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
Cl2 Fe1 N2 94.91(6) . . ?
Cl1 Fe1 Cl2 125.19(4) . . ?
Cl1 Fe1 N2 96.40(6) . . ?
N1 Fe1 Cl2 111.20(7) . . ?
N1 Fe1 Cl1 123.57(7) . . ?
N1 Fe1 N2 75.59(9) . . ?
N1 Fe1 O1 88.88(10) . . ?
O1 Fe1 Cl2 89.10(7) . . ?
O1 Fe1 Cl1 93.57(7) . . ?
O1 Fe1 N2 164.39(10) . . ?
C34 N1 Fe1 115.2(2) . . ?
C34 N1 C45 117.1(2) . . ?
C45 N1 Fe1 127.57(19) . . ?
C33 N2 Fe1 110.05(18) . . ?
C33 N2 C1 118.2(2) . . ?
C1 N2 Fe1 131.71(17) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
N2 C33 C34 118.1(2) . . ?
N2 C33 C43 134.8(3) . . ?
C43 C33 C34 107.1(2) . . ?
N1 C34 C33 120.2(3) . . ?
N1 C34 C35 133.2(3) . . ?
C35 C34 C33 106.7(2) . . ?
C5 C4 Cl3 118.5(2) . . ?
C5 C4 C3 122.4(3) . . ?
C3 C4 Cl3 119.1(2) . . ?
C42 C43 C33 134.8(3) . . ?
C42 C43 C44 119.0(3) . . ?
C44 C43 C33 106.2(3) . . ?
C15 C14 C7 123.1(3) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 C7 118.3(3) . . ?
C2 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
C21 C20 C2 113.7(2) . . ?
C27 C20 H20 106.2 . . ?
C27 C20 C2 111.8(2) . . ?
C27 C20 C21 112.3(2) . . ?
C2 C1 N2 118.3(2) . . ?
C6 C1 N2 120.5(2) . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 C20 120.2(3) . . ?
C3 C2 C20 121.1(3) . . ?
C3 C2 C1 118.6(3) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(3) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C46 C45 N1 118.8(3) . . ?
C50 C45 N1 118.9(3) . . ?
C50 C45 C46 122.3(3) . . ?
C43 C42 H42 120.5 . . ?
C43 C42 C41 119.0(3) . . ?
C41 C42 H42 120.5 . . ?
C44 C35 C34 106.4(3) . . ?
C36 C35 C34 135.1(3) . . ?
C36 C35 C44 118.5(3) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C48 C47 C46 122.2(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 120.9(3) . . ?
C43 C44 C35 113.6(3) . . ?
C39 C44 C43 123.0(3) . . ?
C39 C44 C35 123.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C45 C46 C51 121.5(3) . . ?
C47 C46 C45 117.3(3) . . ?
C47 C46 C51 121.2(3) . . ?
C22 C21 C20 119.5(3) . . ?
C26 C21 C20 122.4(3) . . ?
C26 C21 C22 118.0(3) . . ?
C45 C50 C49 117.8(3) . . ?
C45 C50 C53 122.1(3) . . ?
C49 C50 C53 120.0(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C14 C7 C6 111.9(2) . . ?
C14 C7 H7 106.5 . . ?
C14 C7 C8 113.1(2) . . ?
C6 C7 H7 106.5 . . ?
C8 C7 C6 111.8(2) . . ?
C8 C7 H7 106.5 . . ?
C13 C8 C7 121.7(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C13 119.1(3) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C47 C48 C52 121.0(3) . . ?
C49 C48 C47 118.7(3) . . ?
C49 C48 C52 120.3(3) . . ?
C44 C39 C38 116.3(3) . . ?
C44 C39 C40 116.5(3) . . ?
C40 C39 C38 127.2(3) . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(3) . . ?
C37 C36 H36 120.8 . . ?
C28 C27 C20 122.3(3) . . ?
C28 C27 C32 118.8(3) . . ?
C32 C27 C20 119.0(3) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 C42 121.8(3) . . ?
C40 C41 H41 119.1 . . ?
C14 C19 H19 119.6 . . ?
C14 C19 C18 120.7(4) . . ?
C18 C19 H19 119.6 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C50 C49 H49 119.2 . . ?
C48 C49 C50 121.7(3) . . ?
C48 C49 H49 119.2 . . ?
C38 C37 C36 122.9(3) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.7 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C57 O1 Fe1 123.9(2) . . ?
C57 O1 C54 105.1(3) . . ?
C54 O1 Fe1 130.0(2) . . ?
O1 C57 H57A 110.9 . . ?
O1 C57 H57B 110.9 . . ?
O1 C57 C56 104.5(3) . . ?
H57A C57 H57B 108.9 . . ?
C56 C57 H57A 110.9 . . ?
C56 C57 H57B 110.9 . . ?
O1 C54 H54A 110.7 . . ?
O1 C54 H54B 110.7 . . ?
O1 C54 C55 105.1(4) . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C57 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C57 C56 C55 104.2(4) . . ?
H56A C56 H56B 108.9 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
C54 C55 C56 105.2(4) . . ?
C54 C55 H55A 110.7 . . ?
C54 C55 H55B 110.7 . . ?
C56 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?

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 C34 C33 5.2(3) . . . . ?
Fe1 N1 C34 C35 -174.9(3) . . . . ?
Fe1 N1 C45 C46 85.5(3) . . . . ?
Fe1 N1 C45 C50 -95.5(3) . . . . ?
Fe1 N2 C33 C34 -8.4(3) . . . . ?
Fe1 N2 C33 C43 174.1(3) . . . . ?
Fe1 N2 C1 C2 92.2(3) . . . . ?
Fe1 N2 C1 C6 -86.0(3) . . . . ?
Fe1 O1 C57 C56 -150.3(3) . . . . ?
Fe1 O1 C54 C55 154.0(3) . . . . ?
Cl3 C4 C3 C2 -178.6(2) . . . . ?
N1 C34 C35 C44 178.4(3) . . . . ?
N1 C34 C35 C36 -2.3(6) . . . . ?
N1 C45 C46 C47 177.1(3) . . . . ?
N1 C45 C46 C51 -1.4(5) . . . . ?
N1 C45 C50 C49 -176.3(3) . . . . ?
N1 C45 C50 C53 0.9(5) . . . . ?
N2 C33 C34 N1 2.9(4) . . . . ?
N2 C33 C34 C35 -177.0(2) . . . . ?
N2 C33 C43 C42 -2.6(6) . . . . ?
N2 C33 C43 C44 177.5(3) . . . . ?
N2 C1 C2 C20 0.3(4) . . . . ?
N2 C1 C2 C3 178.3(2) . . . . ?
N2 C1 C6 C5 -179.4(2) . . . . ?
N2 C1 C6 C7 -0.8(4) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C5 C6 C7 C14 -36.1(4) . . . . ?
C5 C6 C7 C8 91.9(3) . . . . ?
C33 N2 C1 C2 -90.0(3) . . . . ?
C33 N2 C1 C6 91.8(3) . . . . ?
C33 C34 C35 C44 -1.7(3) . . . . ?
C33 C34 C35 C36 177.6(4) . . . . ?
C33 C43 C42 C41 -179.4(3) . . . . ?
C33 C43 C44 C35 -0.9(3) . . . . ?
C33 C43 C44 C39 -179.5(3) . . . . ?
C34 N1 C45 C46 -90.7(3) . . . . ?
C34 N1 C45 C50 88.3(4) . . . . ?
C34 C33 C43 C42 179.7(3) . . . . ?
C34 C33 C43 C44 -0.2(3) . . . . ?
C34 C35 C44 C43 1.7(3) . . . . ?
C34 C35 C44 C39 -179.8(3) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C7 -178.0(3) . . . . ?
C43 C33 C34 N1 -178.9(3) . . . . ?
C43 C33 C34 C35 1.2(3) . . . . ?
C43 C42 C41 C40 -1.1(5) . . . . ?
C43 C44 C39 C38 178.7(3) . . . . ?
C43 C44 C39 C40 -1.1(5) . . . . ?
C14 C7 C8 C13 75.6(3) . . . . ?
C14 C7 C8 C9 -102.6(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C19 C18 C17 1.9(6) . . . . ?
C20 C2 C3 C4 179.5(3) . . . . ?
C20 C21 C26 C25 -174.9(3) . . . . ?
C1 N2 C33 C34 173.3(2) . . . . ?
C1 N2 C33 C43 -4.2(5) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C1 C6 C7 C14 145.2(3) . . . . ?
C1 C6 C7 C8 -86.8(3) . . . . ?
C2 C20 C21 C22 59.9(4) . . . . ?
C2 C20 C21 C26 -124.1(3) . . . . ?
C2 C20 C27 C28 43.9(4) . . . . ?
C2 C20 C27 C32 -138.3(3) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
C2 C1 C6 C7 -178.9(3) . . . . ?
C28 C29 C30 C31 -1.0(6) . . . . ?
C45 N1 C34 C33 -178.2(2) . . . . ?
C45 N1 C34 C35 1.7(5) . . . . ?
C45 C50 C49 C48 -0.9(5) . . . . ?
C42 C43 C44 C35 179.1(3) . . . . ?
C42 C43 C44 C39 0.6(5) . . . . ?
C42 C41 C40 C39 0.6(5) . . . . ?
C35 C44 C39 C38 0.3(5) . . . . ?
C35 C44 C39 C40 -179.5(3) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C47 C48 C49 C50 -1.5(6) . . . . ?
C6 C5 C4 Cl3 177.4(2) . . . . ?
C6 C5 C4 C3 -2.7(5) . . . . ?
C6 C1 C2 C20 178.5(2) . . . . ?
C6 C1 C2 C3 -3.5(4) . . . . ?
C6 C7 C8 C13 -51.8(4) . . . . ?
C6 C7 C8 C9 130.0(3) . . . . ?
C44 C43 C42 C41 0.5(4) . . . . ?
C44 C35 C36 C37 -1.0(5) . . . . ?
C44 C39 C40 C41 0.5(5) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
C38 C39 C40 C41 -179.3(4) . . . . ?
C46 C45 C50 C49 2.7(5) . . . . ?
C46 C45 C50 C53 179.9(3) . . . . ?
C46 C47 C48 C49 2.3(5) . . . . ?
C46 C47 C48 C52 -178.0(3) . . . . ?
C21 C20 C2 C1 -150.8(3) . . . . ?
C21 C20 C2 C3 31.3(4) . . . . ?
C21 C20 C27 C28 -85.2(3) . . . . ?
C21 C20 C27 C32 92.6(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C21 C26 C25 C24 -1.1(6) . . . . ?
C50 C45 C46 C47 -1.9(5) . . . . ?
C50 C45 C46 C51 179.7(3) . . . . ?
C7 C14 C15 C16 176.8(3) . . . . ?
C7 C14 C19 C18 -178.4(3) . . . . ?
C7 C8 C13 C12 -177.4(3) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C13 C12 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C13 C8 C9 C10 -0.4(5) . . . . ?
C15 C14 C7 C6 117.3(3) . . . . ?
C15 C14 C7 C8 -10.0(4) . . . . ?
C15 C14 C19 C18 -1.1(5) . . . . ?
C29 C28 C27 C20 179.2(3) . . . . ?
C29 C28 C27 C32 1.4(5) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C48 C47 C46 C45 -0.7(5) . . . . ?
C48 C47 C46 C51 177.8(3) . . . . ?
C39 C38 C37 C36 1.0(6) . . . . ?
C36 C35 C44 C43 -177.8(3) . . . . ?
C36 C35 C44 C39 0.8(5) . . . . ?
C27 C20 C2 C1 80.9(3) . . . . ?
C27 C20 C2 C3 -97.1(3) . . . . ?
C27 C20 C21 C22 -172.0(3) . . . . ?
C27 C20 C21 C26 4.0(4) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C27 C32 C31 C30 1.1(6) . . . . ?
C19 C14 C7 C6 -65.5(4) . . . . ?
C19 C14 C7 C8 167.2(3) . . . . ?
C19 C14 C15 C16 -0.4(5) . . . . ?
C19 C18 C17 C16 -1.3(6) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C37 C38 C39 C44 -1.1(5) . . . . ?
C37 C38 C39 C40 178.6(4) . . . . ?
C25 C24 C23 C22 0.4(6) . . . . ?
C31 C32 C27 C20 -179.9(3) . . . . ?
C31 C32 C27 C28 -2.0(5) . . . . ?
C12 C11 C10 C9 0.6(6) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C52 C48 C49 C50 178.8(4) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C53 C50 C49 C48 -178.2(4) . . . . ?
C23 C22 C21 C20 175.7(3) . . . . ?
C23 C22 C21 C26 -0.4(5) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
O1 C57 C56 C55 -26.9(4) . . . . ?
O1 C54 C55 C56 19.4(5) . . . . ?
C57 O1 C54 C55 -37.3(4) . . . . ?
C57 C56 C55 C54 4.4(5) . . . . ?
C54 O1 C57 C56 40.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.675
_oxdiff_exptl_absorpt_empirical_full_min 0.667
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16120801
_database_code_depnum_ccdc_archive 'CCDC 1530842'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            (Mes-BIANF)FeCl2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H41 Cl2 F Fe N2'
_chemical_formula_sum            'C53 H41 Cl2 F Fe N2'
_chemical_formula_weight         851.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe Cl F'
_chemical_oxdiff_usercomment     BIAN-FeCl2(-F)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.87969(13)
_cell_length_b                   16.89054(15)
_cell_length_c                   18.35276(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.3046(9)
_cell_angle_gamma                90
_cell_volume                     4187.06(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9090
_cell_measurement_theta_min      3.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15648
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  -4.00   1.00    1.03    --  -41.89 125.00-120.00   71
  2  ω   -118.00  -9.00   1.00    1.03    --  -41.89 -77.00-180.00  109
  3  ω     48.00  93.00   1.00    1.03    --   41.89-125.00  60.00   45
  4  ω     84.00 122.00   1.00    4.10    --  107.79-125.00 120.00   38
  5  ω     78.00 133.00   1.00    4.10    --  107.79 -45.00  90.00   55
  6  ω     74.00 133.00   1.00    4.10    --  107.79 -45.00 150.00   59
  7  ω     82.00 171.00   1.00    4.10    --  107.79  45.00  90.00   89
  8  ω     85.00 178.00   1.00    4.10    --  107.79  45.00 -30.00   93
  9  ω    106.00 173.00   1.00    4.10    --  107.79 125.00 -90.00   67
 10  ω     74.00 105.00   1.00    4.10    --  107.79 -94.00 -60.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1079634000
_diffrn_orient_matrix_UB_12      0.0082835000
_diffrn_orient_matrix_UB_13      0.0071554000
_diffrn_orient_matrix_UB_21      -0.0356158000
_diffrn_orient_matrix_UB_22      -0.0452760000
_diffrn_orient_matrix_UB_23      -0.0741966000
_diffrn_orient_matrix_UB_31      0.0090633000
_diffrn_orient_matrix_UB_32      -0.0787574000
_diffrn_orient_matrix_UB_33      0.0433911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7143
_reflns_number_total             7619
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.030
_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)+(0.0660P)²+1.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C28(H28), C41(H41)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C49(H49), C4(H4), C45(H45), C51(H51), C8(H8), C53(H53), C9(H9),
 C31(H31), C43(H43), C46(H46), C5(H5), C32(H32), C40(H40), C50(H50), C6(H6),
 C37(H37), C39(H39), C47(H47), C33(H33), C30(H30), C15(H15), C10(H10), C34(H34),
  C26(H26), C38(H38), C24(H24), C52(H52), C17(H17), C44(H44)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.81625(2) 0.70995(2) 0.59775(2) 0.01598(9) Uani 1 1 d . . . . .
Cl2 Cl 0.93821(4) 0.79706(3) 0.63250(3) 0.02933(13) Uani 1 1 d . . . . .
Cl1 Cl 0.83588(4) 0.58197(3) 0.62759(3) 0.02977(13) Uani 1 1 d . . . . .
F1 F 0.85487(11) 0.68046(7) 0.22152(7) 0.0322(3) Uani 1 1 d . . . . .
C11 C 0.56108(13) 0.77669(11) 0.42166(10) 0.0162(4) Uani 1 1 d . . . . .
C35 C 0.60701(14) 0.58178(11) 0.41136(11) 0.0201(4) Uani 1 1 d . . . . .
C42 C 0.91659(14) 0.90480(11) 0.41346(10) 0.0177(4) Uani 1 1 d . . . . .
C28 C 0.71910(14) 0.57509(11) 0.42545(10) 0.0173(4) Uani 1 1 d . . . . .
H28 H 0.7445 0.5837 0.4792 0.021 Uiso 1 1 calc R . . . .
C36 C 0.56229(15) 0.58269(11) 0.47220(12) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.6008 0.5764 0.5205 0.028 Uiso 1 1 calc R . . . .
N1 N 0.73522(11) 0.73154(9) 0.48478(8) 0.0133(3) Uani 1 1 d . . . . .
C27 C 0.80987(13) 0.78184(11) 0.38425(10) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.48354(14) 0.79492(10) 0.45745(11) 0.0170(4) Uani 1 1 d . . . . .
C48 C 0.72762(14) 0.91381(11) 0.39020(11) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.61697(14) 0.70944(11) 0.72491(11) 0.0198(4) Uani 1 1 d . . . . .
C49 C 0.68612(15) 0.92355(12) 0.31419(12) 0.0253(4) Uani 1 1 d . . . . .
H49 H 0.7165 0.9002 0.2794 0.030 Uiso 1 1 calc R . . . .
C29 C 0.75695(15) 0.49371(11) 0.40861(10) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.44005(15) 0.80001(12) 0.57744(11) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.4563 0.7959 0.6294 0.027 Uiso 1 1 calc R . . . .
C22 C 0.76780(13) 0.71916(11) 0.41650(10) 0.0145(3) Uani 1 1 d . . . . .
C7 C 0.38793(14) 0.81590(12) 0.41807(11) 0.0219(4) Uani 1 1 d . . . . .
C45 C 1.09662(16) 0.97638(13) 0.40958(12) 0.0278(4) Uani 1 1 d . . . . .
H45 H 1.1567 0.9999 0.4080 0.033 Uiso 1 1 calc R . . . .
C51 C 0.55443(18) 1.00246(15) 0.34087(16) 0.0409(6) Uani 1 1 d . . . . .
H51 H 0.4973 1.0323 0.3245 0.049 Uiso 1 1 calc R . . . .
C8 C 0.37346(15) 0.82307(13) 0.33942(11) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.3119 0.8384 0.3109 0.033 Uiso 1 1 calc R . . . .
C3 C 0.51014(14) 0.78825(10) 0.53638(10) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.67910(11) 0.75306(9) 0.61621(8) 0.0154(3) Uani 1 1 d . . . . .
C53 C 0.68030(16) 0.94932(12) 0.44131(12) 0.0263(4) Uani 1 1 d . . . . .
H53 H 0.7067 0.9438 0.4924 0.032 Uiso 1 1 calc R . . . .
C9 C 0.44924(16) 0.80765(14) 0.30490(11) 0.0275(4) Uani 1 1 d . . . . .
H9 H 0.4382 0.8143 0.2533 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7327(2) 0.35783(13) 0.36812(13) 0.0373(6) Uani 1 1 d . . . . .
H31 H 0.6898 0.3166 0.3493 0.045 Uiso 1 1 calc R . . . .
C23 C 0.76046(13) 0.64252(11) 0.38616(10) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.64633(13) 0.75499(10) 0.48151(9) 0.0137(3) Uani 1 1 d . . . . .
C2 C 0.61471(13) 0.76473(10) 0.55507(9) 0.0140(3) Uani 1 1 d . . . . .
C43 C 0.92414(16) 0.95598(12) 0.35563(11) 0.0257(4) Uani 1 1 d . . . . .
H43 H 0.8685 0.9669 0.3179 0.031 Uiso 1 1 calc R . . . .
C41 C 0.82049(14) 0.86443(11) 0.41988(10) 0.0175(4) Uani 1 1 d . . . . .
H41 H 0.8249 0.8567 0.4735 0.021 Uiso 1 1 calc R . . . .
C18 C 0.66834(14) 0.84676(12) 0.71496(10) 0.0198(4) Uani 1 1 d . . . . .
C46 C 1.09013(15) 0.92661(13) 0.46812(12) 0.0260(4) Uani 1 1 d . . . . .
H46 H 1.1456 0.9174 0.5065 0.031 Uiso 1 1 calc R . . . .
C5 C 0.34271(15) 0.81854(13) 0.53826(12) 0.0272(4) Uani 1 1 d . . . . .
H5 H 0.2942 0.8254 0.5652 0.033 Uiso 1 1 calc R . . . .
C32 C 0.8337(2) 0.34491(14) 0.38462(13) 0.0409(6) Uani 1 1 d . . . . .
H32 H 0.8589 0.2955 0.3764 0.049 Uiso 1 1 calc R . . . .
C40 C 0.54763(16) 0.59001(13) 0.33990(12) 0.0287(4) Uani 1 1 d . . . . .
H40 H 0.5762 0.5888 0.2988 0.034 Uiso 1 1 calc R . . . .
C50 C 0.60027(17) 0.96741(14) 0.28926(14) 0.0350(5) Uani 1 1 d . . . . .
H50 H 0.5736 0.9733 0.2382 0.042 Uiso 1 1 calc R . . . .
C13 C 0.65343(13) 0.76988(12) 0.68633(9) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.31707(15) 0.82682(13) 0.46174(12) 0.0279(4) Uani 1 1 d . . . . .
H6 H 0.2522 0.8398 0.4383 0.034 Uiso 1 1 calc R . . . .
C37 C 0.46019(17) 0.59306(13) 0.46094(14) 0.0321(5) Uani 1 1 d . . . . .
H37 H 0.4310 0.5941 0.5017 0.038 Uiso 1 1 calc R . . . .
C39 C 0.44606(17) 0.60001(15) 0.32894(14) 0.0359(5) Uani 1 1 d . . . . .
H39 H 0.4071 0.6056 0.2807 0.043 Uiso 1 1 calc R . . . .
C47 C 1.00100(15) 0.89055(11) 0.46946(11) 0.0219(4) Uani 1 1 d . . . . .
H47 H 0.9975 0.8563 0.5084 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8968(2) 0.40641(15) 0.41352(14) 0.0388(5) Uani 1 1 d . . . . .
H33 H 0.9649 0.3985 0.4246 0.047 Uiso 1 1 calc R . . . .
C30 C 0.69437(18) 0.43193(12) 0.37936(12) 0.0279(4) Uani 1 1 d . . . . .
H30 H 0.6263 0.4399 0.3671 0.034 Uiso 1 1 calc R . . . .
C19 C 0.59924(17) 0.62731(13) 0.69263(12) 0.0297(5) Uani 1 1 d . . . . .
H19A H 0.5507 0.6294 0.6461 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.5757 0.5938 0.7271 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.6600 0.6063 0.6842 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.59627(14) 0.72818(13) 0.79397(11) 0.0238(4) Uani 1 1 d . . . . .
H15 H 0.5722 0.6888 0.8205 0.029 Uiso 1 1 calc R . . . .
C10 C 0.54386(15) 0.78193(12) 0.34502(11) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.5930 0.7690 0.3201 0.025 Uiso 1 1 calc R . . . .
C25 C 0.82714(15) 0.69302(12) 0.28694(10) 0.0210(4) Uani 1 1 d . . . . .
C34 C 0.85886(17) 0.47978(13) 0.42598(12) 0.0295(4) Uani 1 1 d . . . . .
H34 H 0.9020 0.5204 0.4462 0.035 Uiso 1 1 calc R . . . .
C16 C 0.61060(15) 0.80376(14) 0.82405(11) 0.0260(4) Uani 1 1 d . . . . .
C21 C 0.70608(16) 0.91116(12) 0.67210(12) 0.0262(4) Uani 1 1 d . . . . .
H21A H 0.7651 0.8934 0.6582 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.7207 0.9575 0.7029 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.6565 0.9236 0.6278 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.84002(14) 0.76745(12) 0.31822(10) 0.0195(4) Uani 1 1 d . . . . .
H26 H 0.8685 0.8076 0.2955 0.023 Uiso 1 1 calc R . . . .
C38 C 0.40266(17) 0.60171(14) 0.38969(15) 0.0371(5) Uani 1 1 d . . . . .
H38 H 0.3346 0.6087 0.3823 0.044 Uiso 1 1 calc R . . . .
C24 C 0.78957(14) 0.63036(11) 0.31914(10) 0.0198(4) Uani 1 1 d . . . . .
H24 H 0.7836 0.5807 0.2967 0.024 Uiso 1 1 calc R . . . .
C52 C 0.59368(18) 0.99292(14) 0.41608(15) 0.0374(5) Uani 1 1 d . . . . .
H52 H 0.5623 1.0157 0.4505 0.045 Uiso 1 1 calc R . . . .
C17 C 0.64560(14) 0.86233(13) 0.78362(11) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.6541 0.9134 0.8030 0.029 Uiso 1 1 calc R . . . .
C44 C 1.01405(17) 0.99082(13) 0.35385(12) 0.0301(5) Uani 1 1 d . . . . .
H44 H 1.0184 1.0243 0.3145 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5895(2) 0.82247(17) 0.89948(12) 0.0397(6) Uani 1 1 d . . . . .
H20A H 0.5369 0.7891 0.9076 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.5702 0.8769 0.9006 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.6480 0.8132 0.9381 0.060 Uiso 1 1 calc GR . . . .


_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 Cl2 2.2227(6) . ?
Fe1 Cl1 2.2312(6) . ?
Fe1 N1 2.1501(15) . ?
Fe1 N2 2.1367(15) . ?
F1 C25 1.359(2) . ?
C11 C12 1.418(3) . ?
C11 C1 1.464(3) . ?
C11 C10 1.374(3) . ?
C35 C28 1.521(3) . ?
C35 C36 1.397(3) . ?
C35 C40 1.386(3) . ?
C42 C43 1.391(3) . ?
C42 C41 1.526(2) . ?
C42 C47 1.390(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.528(3) . ?
C28 C23 1.529(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(3) . ?
N1 C22 1.442(2) . ?
N1 C1 1.284(2) . ?
C27 C22 1.404(3) . ?
C27 C41 1.533(2) . ?
C27 C26 1.391(3) . ?
C12 C7 1.403(3) . ?
C12 C3 1.415(3) . ?
C48 C49 1.391(3) . ?
C48 C53 1.398(3) . ?
C48 C41 1.527(3) . ?
C14 C13 1.402(3) . ?
C14 C19 1.506(3) . ?
C14 C15 1.399(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(3) . ?
C29 C30 1.385(3) . ?
C29 C34 1.397(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(3) . ?
C4 C5 1.412(3) . ?
C22 C23 1.404(3) . ?
C7 C8 1.416(3) . ?
C7 C6 1.416(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(3) . ?
C45 C44 1.371(3) . ?
C51 H51 0.9300 . ?
C51 C50 1.389(4) . ?
C51 C52 1.372(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(3) . ?
C3 C2 1.467(3) . ?
N2 C2 1.279(2) . ?
N2 C13 1.441(2) . ?
C53 H53 0.9300 . ?
C53 C52 1.395(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(4) . ?
C31 C30 1.394(3) . ?
C23 C24 1.395(2) . ?
C1 C2 1.522(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(3) . ?
C41 H41 0.9800 . ?
C18 C13 1.398(3) . ?
C18 C21 1.505(3) . ?
C18 C17 1.393(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.388(3) . ?
C50 H50 0.9300 . ?
C6 H6 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.384(4) . ?
C47 H47 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.386(3) . ?
C30 H30 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C10 H10 0.9300 . ?
C25 C26 1.377(3) . ?
C25 C24 1.372(3) . ?
C34 H34 0.9300 . ?
C16 C17 1.390(3) . ?
C16 C20 1.513(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C52 H52 0.9300 . ?
C17 H17 0.9300 . ?
C44 H44 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Cl2 Fe1 Cl1 121.93(2) . . ?
N1 Fe1 Cl2 111.06(4) . . ?
N1 Fe1 Cl1 114.09(4) . . ?
N2 Fe1 Cl2 112.11(4) . . ?
N2 Fe1 Cl1 110.74(4) . . ?
N2 Fe1 N1 78.91(6) . . ?
C12 C11 C1 105.99(15) . . ?
C10 C11 C12 119.23(18) . . ?
C10 C11 C1 134.77(17) . . ?
C36 C35 C28 119.35(17) . . ?
C40 C35 C28 122.03(17) . . ?
C40 C35 C36 118.57(19) . . ?
C43 C42 C41 123.84(17) . . ?
C47 C42 C43 118.22(18) . . ?
C47 C42 C41 117.92(16) . . ?
C35 C28 H28 106.1 . . ?
C35 C28 C29 114.71(15) . . ?
C35 C28 C23 110.17(15) . . ?
C29 C28 H28 106.1 . . ?
C29 C28 C23 113.01(14) . . ?
C23 C28 H28 106.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C22 N1 Fe1 127.90(11) . . ?
C1 N1 Fe1 112.41(11) . . ?
C1 N1 C22 119.62(15) . . ?
C22 C27 C41 120.99(15) . . ?
C26 C27 C22 118.22(17) . . ?
C26 C27 C41 120.78(16) . . ?
C7 C12 C11 123.04(18) . . ?
C7 C12 C3 122.73(17) . . ?
C3 C12 C11 114.21(17) . . ?
C49 C48 C53 118.16(19) . . ?
C49 C48 C41 122.91(17) . . ?
C53 C48 C41 118.91(18) . . ?
C13 C14 C19 121.17(17) . . ?
C15 C14 C13 117.78(18) . . ?
C15 C14 C19 121.05(18) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(2) . . ?
C50 C49 H49 119.3 . . ?
C30 C29 C28 122.83(19) . . ?
C30 C29 C34 118.27(19) . . ?
C34 C29 C28 118.85(18) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.89(18) . . ?
C5 C4 H4 121.1 . . ?
C27 C22 N1 120.06(16) . . ?
C23 C22 N1 118.02(15) . . ?
C23 C22 C27 121.84(16) . . ?
C12 C7 C8 116.25(18) . . ?
C12 C7 C6 116.04(18) . . ?
C8 C7 C6 127.70(19) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.67(19) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C52 C51 C50 119.9(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.70(18) . . ?
C9 C8 H8 119.7 . . ?
C12 C3 C2 105.78(15) . . ?
C4 C3 C12 119.92(18) . . ?
C4 C3 C2 134.22(18) . . ?
C2 N2 Fe1 112.44(11) . . ?
C2 N2 C13 119.14(15) . . ?
C13 N2 Fe1 128.42(11) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.4(2) . . ?
C52 C53 H53 119.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.36(18) . . ?
C10 C9 H9 118.8 . . ?
C32 C31 H31 119.6 . . ?
C32 C31 C30 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C22 C23 C28 120.06(15) . . ?
C24 C23 C28 121.50(16) . . ?
C24 C23 C22 118.43(16) . . ?
C11 C1 C2 106.88(14) . . ?
N1 C1 C11 135.60(16) . . ?
N1 C1 C2 117.52(15) . . ?
C3 C2 C1 107.07(15) . . ?
N2 C2 C3 134.50(16) . . ?
N2 C2 C1 118.41(15) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.52(19) . . ?
C44 C43 H43 119.7 . . ?
C42 C41 C27 111.93(14) . . ?
C42 C41 C48 114.17(15) . . ?
C42 C41 H41 106.5 . . ?
C27 C41 H41 106.5 . . ?
C48 C41 C27 110.76(15) . . ?
C48 C41 H41 106.5 . . ?
C13 C18 C21 120.94(16) . . ?
C17 C18 C13 118.07(18) . . ?
C17 C18 C21 120.98(18) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.96(19) . . ?
C47 C46 H46 120.0 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.36(18) . . ?
C6 C5 H5 118.8 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(2) . . ?
C33 C32 H32 120.5 . . ?
C35 C40 H40 119.6 . . ?
C35 C40 C39 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C14 C13 N2 120.00(17) . . ?
C18 C13 C14 121.75(16) . . ?
C18 C13 N2 118.24(16) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.99(18) . . ?
C5 C6 H6 119.5 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39 119.9 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.01(18) . . ?
C46 C47 H47 119.5 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.90(19) . . ?
C16 C15 H15 119.1 . . ?
C11 C10 C9 118.26(18) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
F1 C25 C26 118.35(17) . . ?
F1 C25 C24 118.24(17) . . ?
C24 C25 C26 123.40(17) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.1(2) . . ?
C33 C34 H34 119.5 . . ?
C15 C16 C17 118.59(18) . . ?
C15 C16 C20 121.1(2) . . ?
C17 C16 C20 120.3(2) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.12(17) . . ?
C25 C26 H26 120.4 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.82(17) . . ?
C25 C24 H24 120.6 . . ?
C51 C52 C53 120.6(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.90(19) . . ?
C16 C17 H17 119.1 . . ?
C45 C44 C43 120.60(19) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 C22 C27 -94.25(19) . . . . ?
Fe1 N1 C22 C23 82.71(19) . . . . ?
Fe1 N1 C1 C11 -179.19(17) . . . . ?
Fe1 N1 C1 C2 1.05(19) . . . . ?
Fe1 N2 C2 C3 175.37(17) . . . . ?
Fe1 N2 C2 C1 -5.94(19) . . . . ?
Fe1 N2 C13 C14 -86.6(2) . . . . ?
Fe1 N2 C13 C18 91.81(19) . . . . ?
F1 C25 C26 C27 178.50(17) . . . . ?
F1 C25 C24 C23 -179.76(17) . . . . ?
C11 C12 C7 C8 -3.9(3) . . . . ?
C11 C12 C7 C6 175.65(18) . . . . ?
C11 C12 C3 C4 -176.36(17) . . . . ?
C11 C12 C3 C2 0.9(2) . . . . ?
C11 C1 C2 C3 2.66(19) . . . . ?
C11 C1 C2 N2 -176.37(16) . . . . ?
C35 C28 C29 C30 3.0(3) . . . . ?
C35 C28 C29 C34 -174.47(17) . . . . ?
C35 C28 C23 C22 76.1(2) . . . . ?
C35 C28 C23 C24 -102.5(2) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C35 C40 C39 C38 -0.1(4) . . . . ?
C42 C43 C44 C45 -1.0(3) . . . . ?
C28 C35 C36 C37 176.54(18) . . . . ?
C28 C35 C40 C39 -176.7(2) . . . . ?
C28 C29 C30 C31 -177.16(18) . . . . ?
C28 C29 C34 C33 178.39(19) . . . . ?
C28 C23 C24 C25 -179.31(17) . . . . ?
C36 C35 C28 C29 104.87(19) . . . . ?
C36 C35 C28 C23 -126.27(18) . . . . ?
C36 C35 C40 C39 0.9(3) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
N1 C22 C23 C28 -0.1(2) . . . . ?
N1 C22 C23 C24 178.47(16) . . . . ?
N1 C1 C2 C3 -177.51(15) . . . . ?
N1 C1 C2 N2 3.5(2) . . . . ?
C27 C22 C23 C28 176.78(16) . . . . ?
C27 C22 C23 C24 -4.6(3) . . . . ?
C12 C11 C1 N1 178.1(2) . . . . ?
C12 C11 C1 C2 -2.09(19) . . . . ?
C12 C11 C10 C9 1.7(3) . . . . ?
C12 C7 C8 C9 1.9(3) . . . . ?
C12 C7 C6 C5 1.2(3) . . . . ?
C12 C3 C2 N2 176.65(19) . . . . ?
C12 C3 C2 C1 -2.15(19) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C48 C53 C52 C51 -0.9(3) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 C20 -178.9(2) . . . . ?
C49 C48 C53 C52 0.2(3) . . . . ?
C49 C48 C41 C42 76.0(2) . . . . ?
C49 C48 C41 C27 -51.4(2) . . . . ?
C29 C28 C23 C22 -154.16(17) . . . . ?
C29 C28 C23 C24 27.3(2) . . . . ?
C4 C3 C2 N2 -6.7(4) . . . . ?
C4 C3 C2 C1 174.5(2) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C22 N1 C1 C11 -2.1(3) . . . . ?
C22 N1 C1 C2 178.17(14) . . . . ?
C22 C27 C41 C42 142.70(17) . . . . ?
C22 C27 C41 C48 -88.6(2) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C7 C12 C3 C4 2.2(3) . . . . ?
C7 C12 C3 C2 179.43(17) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C45 C46 C47 C42 -1.4(3) . . . . ?
C8 C7 C6 C5 -179.3(2) . . . . ?
C8 C9 C10 C11 -3.7(3) . . . . ?
C3 C12 C7 C8 177.71(18) . . . . ?
C3 C12 C7 C6 -2.8(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C53 C48 C49 C50 0.2(3) . . . . ?
C53 C48 C41 C42 -105.69(19) . . . . ?
C53 C48 C41 C27 126.88(18) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C23 C28 C29 C30 -124.39(19) . . . . ?
C23 C28 C29 C34 58.1(2) . . . . ?
C1 C11 C12 C7 -177.73(17) . . . . ?
C1 C11 C12 C3 0.8(2) . . . . ?
C1 C11 C10 C9 -178.5(2) . . . . ?
C1 N1 C22 C27 89.1(2) . . . . ?
C1 N1 C22 C23 -93.9(2) . . . . ?
C2 N2 C13 C14 93.9(2) . . . . ?
C2 N2 C13 C18 -87.7(2) . . . . ?
C43 C42 C41 C27 93.6(2) . . . . ?
C43 C42 C41 C48 -33.2(3) . . . . ?
C43 C42 C47 C46 0.4(3) . . . . ?
C41 C42 C43 C44 179.62(18) . . . . ?
C41 C42 C47 C46 -178.50(17) . . . . ?
C41 C27 C22 N1 -1.0(3) . . . . ?
C41 C27 C22 C23 -177.83(17) . . . . ?
C41 C27 C26 C25 -178.46(18) . . . . ?
C41 C48 C49 C50 178.50(19) . . . . ?
C41 C48 C53 C52 -178.14(19) . . . . ?
C46 C45 C44 C43 0.0(3) . . . . ?
C5 C4 C3 C12 0.0(3) . . . . ?
C5 C4 C3 C2 -176.3(2) . . . . ?
C32 C31 C30 C29 -1.2(3) . . . . ?
C32 C33 C34 C29 -1.1(3) . . . . ?
C40 C35 C28 C29 -77.6(2) . . . . ?
C40 C35 C28 C23 51.3(2) . . . . ?
C40 C35 C36 C37 -1.1(3) . . . . ?
C40 C39 C38 C37 -0.3(4) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C13 N2 C2 C3 -5.0(3) . . . . ?
C13 N2 C2 C1 173.66(15) . . . . ?
C13 C18 C17 C16 1.1(3) . . . . ?
C6 C7 C8 C9 -177.6(2) . . . . ?
C47 C42 C43 C44 0.8(3) . . . . ?
C47 C42 C41 C27 -87.5(2) . . . . ?
C47 C42 C41 C48 145.62(17) . . . . ?
C30 C29 C34 C33 0.8(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C19 C14 C13 N2 -3.0(3) . . . . ?
C19 C14 C13 C18 178.70(18) . . . . ?
C19 C14 C15 C16 -179.0(2) . . . . ?
C15 C14 C13 N2 177.90(17) . . . . ?
C15 C14 C13 C18 -0.4(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C10 C11 C12 C7 2.1(3) . . . . ?
C10 C11 C12 C3 -179.37(17) . . . . ?
C10 C11 C1 N1 -1.7(4) . . . . ?
C10 C11 C1 C2 178.1(2) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
C21 C18 C13 C14 -179.04(18) . . . . ?
C21 C18 C13 N2 2.6(3) . . . . ?
C21 C18 C17 C16 179.95(19) . . . . ?
C26 C27 C22 N1 -179.78(16) . . . . ?
C26 C27 C22 C23 3.4(3) . . . . ?
C26 C27 C41 C42 -38.5(2) . . . . ?
C26 C27 C41 C48 90.1(2) . . . . ?
C26 C25 C24 C23 1.6(3) . . . . ?
C24 C25 C26 C27 -2.9(3) . . . . ?
C52 C51 C50 C49 -0.6(4) . . . . ?
C17 C18 C13 C14 -0.2(3) . . . . ?
C17 C18 C13 N2 -178.54(16) . . . . ?
C44 C45 C46 C47 1.2(3) . . . . ?
C20 C16 C17 C18 178.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.750
_oxdiff_exptl_absorpt_empirical_full_min 0.550
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16120703_sq
_database_code_depnum_ccdc_archive 'CCDC 1530843'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            (Mes-BIANMe)FeCl2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H44 Cl2 Fe N2, C58 H52 Cl2 Fe N2 O'
_chemical_formula_sum            'C112 H96 Cl4 Fe2 N4 O'
_chemical_formula_weight         1767.42
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.7651(4)
_cell_length_b                   14.8041(3)
_cell_length_c                   34.0600(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.115(2)
_cell_angle_gamma                90
_cell_volume                     9744.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19838
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.6270
_cell_measurement_theta_min      3.6030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            63916
_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         25.998
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_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    -28.00  82.00   1.00   71.78    --   13.10  19.00   0.00  110
  2  ω     38.00  63.00   1.00   71.78    --   13.10  38.00 -90.00   25
  3  ω      0.00  34.00   1.00   71.78    --   13.10  71.00  44.00   34
  4  ω    -52.00 -27.00   1.00   71.78    --   13.10 -57.00-180.00   25
  5  ω     49.00 100.00   1.00   71.78    --   13.10-178.00-180.00   51
  6  ω     40.00  73.00   1.00   71.78    --   13.10-178.00-150.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053726000
_diffrn_orient_matrix_UB_12      0.0359772000
_diffrn_orient_matrix_UB_13      -0.0140693000
_diffrn_orient_matrix_UB_21      0.0298934000
_diffrn_orient_matrix_UB_22      -0.0133200000
_diffrn_orient_matrix_UB_23      -0.0069657000
_diffrn_orient_matrix_UB_31      -0.0205990000
_diffrn_orient_matrix_UB_32      -0.0287002000
_diffrn_orient_matrix_UB_33      -0.0143987000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12508
_reflns_number_total             19110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         19110
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.043
_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)+(0.0732P)²+10.5613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1, Fe2, C112, C109, C110, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Fe2 \\sim O1 \\sim C109 \\sim C110 \\sim C111 \\sim C112: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.08
Uanis(Cl5) = Uanis(Cl3)
Uanis(Fe3) = Uanis(Fe2)
4. Same fragment restrains
{O1, C112, C111, C110, C109} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1, C109, C110, C111, C112}
5. Others
 Sof(Fe3)=Sof(Cl5)=1-FVAR(1)
 Sof(Fe2)=Sof(Cl3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C44(H44), C82(H82), C96(H96)
6.b Secondary CH2 refined with riding coordinates:
 C109(H10A,H10B), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F)
6.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C9(H9), C8(H8), C17(H17), C5(H5), C6(H6), C4(H4),
 C18(H18), C21(H21), C22(H22), C20(H20), C43(H43), C53(H53), C52(H52), C33(H33),
  C50(H50), C42(H42), C27(H27), C41(H41), C56(H56), C49(H49), C46(H46),
 C29(H29), C39(H39), C40(H40), C36(H36), C34(H34), C37(H37), C35(H35), C48(H48),
  C47(H47), C54(H54), C55(H55), C61(H61), C59(H59), C78(H78), C69(H69),
 C71(H71), C80(H80), C84(H84), C108(H108), C94(H94), C90(H90), C88(H88),
 C85(H85), C104(H104), C98(H98), C92(H92), C102(H102), C93(H93), C86(H86),
 C107(H107), C91(H91), C87(H87), C99(H99), C105(H105), C106(H106), C101(H101),
 C100(H100)
6.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C64(H64A,H64B,H64C), C63(H63A,H63B,
 H63C), C75(H75A,H75B,H75C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C95(H95A,
 H95B,H95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.32983(2) 0.24356(3) 0.15316(2) 0.02868(13) Uani 1 1 d . . . . .
Fe2 Fe 0.22478(6) 0.74853(10) 0.50854(9) 0.0298(4) Uani 0.719(7) 1 d . U P A 1
Cl3 Cl 0.1748(3) 0.8849(4) 0.49877(10) 0.0374(6) Uani 0.719(7) 1 d . . P A 1
Cl2 Cl 0.38420(5) 0.37522(7) 0.15442(3) 0.0505(3) Uani 1 1 d . . . . .
Cl1 Cl 0.38190(5) 0.11123(7) 0.15074(3) 0.0511(3) Uani 1 1 d . . . . .
Cl4 Cl 0.17125(6) 0.61705(7) 0.50040(3) 0.0554(3) Uani 1 1 d . . . . .
N3 N 0.23127(14) 0.25045(17) 0.11328(7) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.33285(14) 0.75752(17) 0.52872(7) 0.0278(6) Uani 1 1 d . . . . .
N4 N 0.26133(13) 0.23659(17) 0.19420(7) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.27295(13) 0.74300(16) 0.44808(7) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.37182(16) 0.75403(19) 0.50301(9) 0.0245(6) Uani 1 1 d . . . . .
C10 C 0.40090(19) 0.7421(2) 0.39754(9) 0.0363(8) Uani 1 1 d . . . . .
H10 H 0.3613 0.7371 0.3774 0.044 Uiso 1 1 calc R . . . .
C11 C 0.39642(17) 0.7459(2) 0.43730(9) 0.0278(7) Uani 1 1 d . . . . .
C14 C 0.18051(16) 0.2472(2) 0.13109(9) 0.0262(7) Uani 1 1 d . . . . .
C13 C 0.19716(17) 0.2397(2) 0.17671(9) 0.0275(7) Uani 1 1 d . . . . .
C12 C 0.45771(17) 0.7524(2) 0.46685(9) 0.0276(7) Uani 1 1 d . . . . .
C1 C 0.33894(17) 0.7462(2) 0.45862(9) 0.0251(7) Uani 1 1 d . . . . .
C3 C 0.44678(16) 0.7574(2) 0.50666(9) 0.0251(7) Uani 1 1 d . . . . .
C16 C 0.05952(19) 0.2530(2) 0.08162(11) 0.0407(9) Uani 1 1 d . . . . .
H16 H 0.0754 0.2582 0.0579 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4672(2) 0.7461(3) 0.38813(10) 0.0438(9) Uani 1 1 d . . . . .
H9 H 0.4706 0.7445 0.3613 0.053 Uiso 1 1 calc R . . . .
C7 C 0.52374(18) 0.7552(2) 0.45788(10) 0.0338(8) Uani 1 1 d . . . . .
C15 C 0.10530(17) 0.2484(2) 0.11830(10) 0.0313(7) Uani 1 1 d . . . . .
C8 C 0.5262(2) 0.7520(3) 0.41695(10) 0.0428(9) Uani 1 1 d . . . . .
H8 H 0.5688 0.7540 0.4095 0.051 Uiso 1 1 calc R . . . .
C24 C 0.07921(17) 0.2416(2) 0.15364(10) 0.0340(8) Uani 1 1 d . . . . .
C17 C -0.0119(2) 0.2496(3) 0.08127(13) 0.0501(10) Uani 1 1 d . . . . .
H17 H -0.0430 0.2523 0.0567 0.060 Uiso 1 1 calc R . . . .
C5 C 0.56967(19) 0.7669(3) 0.52943(10) 0.0437(9) Uani 1 1 d . . . . .
H5 H 0.6078 0.7713 0.5506 0.052 Uiso 1 1 calc R . . . .
C6 C 0.58050(19) 0.7627(3) 0.49103(10) 0.0415(9) Uani 1 1 d . . . . .
H6 H 0.6254 0.7648 0.4867 0.050 Uiso 1 1 calc R . . . .
C4 C 0.50339(18) 0.7650(2) 0.53812(10) 0.0351(8) Uani 1 1 d . . . . .
H4 H 0.4977 0.7686 0.5645 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0372(2) 0.2424(3) 0.11568(13) 0.0513(10) Uani 1 1 d . . . . .
H18 H -0.0848 0.2399 0.1140 0.062 Uiso 1 1 calc R . . . .
C23 C 0.13115(18) 0.2371(2) 0.18944(10) 0.0349(8) Uani 1 1 d . . . . .
C21 C 0.0406(2) 0.2279(4) 0.22599(14) 0.0653(13) Uani 1 1 d . . . . .
H21 H 0.0272 0.2233 0.2505 0.078 Uiso 1 1 calc R . . . .
C19 C 0.00862(19) 0.2388(3) 0.15382(12) 0.0437(9) Uani 1 1 d . . . . .
C22 C 0.1120(2) 0.2304(3) 0.22567(11) 0.0488(10) Uani 1 1 d . . . . .
H22 H 0.1451 0.2276 0.2495 0.059 Uiso 1 1 calc R . . . .
C20 C -0.0089(2) 0.2320(3) 0.19199(14) 0.0627(13) Uani 1 1 d . . . . .
H20 H -0.0552 0.2304 0.1937 0.075 Uiso 1 1 calc R . . . .
C38 C 0.33963(18) 0.4684(2) 0.26148(9) 0.0320(8) Uani 1 1 d . . . . .
C43 C 0.40943(19) 0.4483(3) 0.26760(10) 0.0397(9) Uani 1 1 d . . . . .
H43 H 0.4233 0.3951 0.2572 0.048 Uiso 1 1 calc R . . . .
C26 C 0.29355(16) 0.3099(2) 0.25952(9) 0.0270(7) Uani 1 1 d . . . . .
C25 C 0.28093(16) 0.2301(2) 0.23729(8) 0.0265(7) Uani 1 1 d . . . . .
C31 C 0.28715(17) 0.4007(2) 0.23872(9) 0.0301(7) Uani 1 1 d . . . . .
H31 H 0.2996 0.3910 0.2127 0.036 Uiso 1 1 calc R . . . .
C30 C 0.29203(16) 0.1450(2) 0.25509(9) 0.0276(7) Uani 1 1 d . . . . .
C53 C 0.4465(2) -0.0684(3) 0.27911(11) 0.0524(11) Uani 1 1 d . . . . .
H53 H 0.4921 -0.0551 0.2911 0.063 Uiso 1 1 calc R . . . .
C52 C 0.4007(2) 0.0002(3) 0.26353(11) 0.0458(9) Uani 1 1 d . . . . .
H52 H 0.4170 0.0593 0.2640 0.055 Uiso 1 1 calc R . . . .
C51 C 0.3319(2) -0.0168(2) 0.24743(10) 0.0370(8) Uani 1 1 d . . . . .
C28 C 0.32142(18) 0.2195(2) 0.32028(9) 0.0333(8) Uani 1 1 d . . . . .
C45 C 0.20835(19) 0.0314(2) 0.21712(10) 0.0387(8) Uani 1 1 d . . . . .
C33 C 0.1824(2) 0.4646(3) 0.19161(11) 0.0508(10) Uani 1 1 d . . . . .
H33 H 0.2079 0.4656 0.1716 0.061 Uiso 1 1 calc R . . . .
C32 C 0.21297(19) 0.4348(2) 0.22975(10) 0.0358(8) Uani 1 1 d . . . . .
C50 C 0.1768(2) 0.0226(3) 0.17713(11) 0.0505(10) Uani 1 1 d . . . . .
H50 H 0.2023 0.0323 0.1575 0.061 Uiso 1 1 calc R . . . .
C42 C 0.4587(2) 0.5055(3) 0.28882(11) 0.0483(10) Uani 1 1 d . . . . .
H42 H 0.5053 0.4909 0.2923 0.058 Uiso 1 1 calc R . . . .
C27 C 0.31350(17) 0.3021(2) 0.30102(9) 0.0310(7) Uani 1 1 d . . . . .
H27 H 0.3218 0.3545 0.3164 0.037 Uiso 1 1 calc R . . . .
C41 C 0.4396(2) 0.5835(3) 0.30480(12) 0.0548(11) Uani 1 1 d . . . . .
H41 H 0.4731 0.6216 0.3194 0.066 Uiso 1 1 calc R . . . .
C44 C 0.28355(18) 0.0599(2) 0.22931(9) 0.0326(8) Uani 1 1 d . . . . .
H44 H 0.2976 0.0767 0.2044 0.039 Uiso 1 1 calc R . . . .
C56 C 0.3104(3) -0.1063(3) 0.24465(14) 0.0612(12) Uani 1 1 d . . . . .
H56 H 0.2646 -0.1200 0.2331 0.073 Uiso 1 1 calc R . . . .
C49 C 0.1073(3) -0.0006(4) 0.16598(15) 0.0741(15) Uani 1 1 d . . . . .
H49 H 0.0862 -0.0049 0.1389 0.089 Uiso 1 1 calc R . . . .
C46 C 0.1696(2) 0.0138(3) 0.24618(12) 0.0516(11) Uani 1 1 d . . . . .
H46 H 0.1902 0.0190 0.2733 0.062 Uiso 1 1 calc R . . . .
C29 C 0.31121(17) 0.1418(2) 0.29688(9) 0.0326(8) Uani 1 1 d . . . . .
H29 H 0.3174 0.0859 0.3095 0.039 Uiso 1 1 calc R . . . .
C39 C 0.3210(2) 0.5482(3) 0.27771(10) 0.0443(9) Uani 1 1 d . . . . .
H39 H 0.2745 0.5636 0.2741 0.053 Uiso 1 1 calc R . . . .
C40 C 0.3708(2) 0.6053(3) 0.29924(12) 0.0531(11) Uani 1 1 d . . . . .
H40 H 0.3575 0.6586 0.3100 0.064 Uiso 1 1 calc R . . . .
C36 C 0.1061(2) 0.4654(3) 0.25057(14) 0.0646(13) Uani 1 1 d . . . . .
H36 H 0.0805 0.4661 0.2706 0.077 Uiso 1 1 calc R . . . .
C34 C 0.1141(3) 0.4929(4) 0.18318(15) 0.0746(15) Uani 1 1 d . . . . .
H34 H 0.0939 0.5117 0.1573 0.090 Uiso 1 1 calc R . . . .
C37 C 0.1741(2) 0.4363(3) 0.25923(11) 0.0461(10) Uani 1 1 d . . . . .
H37 H 0.1940 0.4175 0.2851 0.055 Uiso 1 1 calc R . . . .
C35 C 0.0762(3) 0.4936(4) 0.21214(16) 0.0782(16) Uani 1 1 d . . . . .
H35 H 0.0304 0.5129 0.2061 0.094 Uiso 1 1 calc R . . . .
C48 C 0.0695(3) -0.0173(4) 0.19488(17) 0.0831(17) Uani 1 1 d . . . . .
H48 H 0.0229 -0.0325 0.1874 0.100 Uiso 1 1 calc R . . . .
C47 C 0.1013(2) -0.0113(4) 0.23498(15) 0.0728(15) Uani 1 1 d . . . . .
H47 H 0.0763 -0.0244 0.2546 0.087 Uiso 1 1 calc R . . . .
C54 C 0.4233(3) -0.1565(3) 0.27661(14) 0.0648(13) Uani 1 1 d . . . . .
H54 H 0.4532 -0.2032 0.2870 0.078 Uiso 1 1 calc R . . . .
C55 C 0.3557(3) -0.1747(3) 0.25872(18) 0.0806(16) Uani 1 1 d . . . . .
H55 H 0.3405 -0.2343 0.2561 0.097 Uiso 1 1 calc R . . . .
C57 C 0.22032(17) 0.2609(2) 0.07016(8) 0.0282(7) Uani 1 1 d . . . . .
C65 C 0.2094(2) 0.4291(2) 0.07999(10) 0.0416(9) Uani 1 1 d . . . . .
H65A H 0.1708 0.4229 0.0928 0.062 Uiso 1 1 calc GR . . . .
H65B H 0.2035 0.4824 0.0636 0.062 Uiso 1 1 calc GR . . . .
H65C H 0.2513 0.4340 0.1001 0.062 Uiso 1 1 calc GR . . . .
C61 C 0.20959(19) 0.3569(3) 0.01305(9) 0.0382(9) Uani 1 1 d . . . . .
H61 H 0.2053 0.4144 0.0018 0.046 Uiso 1 1 calc R . . . .
C62 C 0.21335(18) 0.3475(2) 0.05413(9) 0.0315(8) Uani 1 1 d . . . . .
C58 C 0.22170(19) 0.1843(2) 0.04668(10) 0.0366(8) Uani 1 1 d . . . . .
C59 C 0.2172(2) 0.1983(3) 0.00549(10) 0.0447(10) Uani 1 1 d . . . . .
H59 H 0.2176 0.1485 -0.0111 0.054 Uiso 1 1 calc R . . . .
C66 C 0.3438(2) 0.2145(3) 0.36533(10) 0.0466(10) Uani 1 1 d . . . . .
H66A H 0.3769 0.2613 0.3746 0.070 Uiso 1 1 calc GR . . . .
H66B H 0.3644 0.1566 0.3729 0.070 Uiso 1 1 calc GR . . . .
H66C H 0.3043 0.2224 0.3772 0.070 Uiso 1 1 calc GR . . . .
C60 C 0.2121(2) 0.2833(3) -0.01133(10) 0.0428(9) Uani 1 1 d . . . . .
C64 C 0.2086(3) 0.2950(4) -0.05589(11) 0.0672(14) Uani 1 1 d . . . . .
H64A H 0.1612 0.3011 -0.0696 0.101 Uiso 1 1 calc GR . . . .
H64B H 0.2286 0.2432 -0.0660 0.101 Uiso 1 1 calc GR . . . .
H64C H 0.2338 0.3482 -0.0603 0.101 Uiso 1 1 calc GR . . . .
C63 C 0.2260(3) 0.0912(3) 0.06469(12) 0.0638(14) Uani 1 1 d . . . . .
H63A H 0.2689 0.0850 0.0839 0.096 Uiso 1 1 calc GR . . . .
H63B H 0.2239 0.0470 0.0439 0.096 Uiso 1 1 calc GR . . . .
H63C H 0.1880 0.0823 0.0778 0.096 Uiso 1 1 calc GR . . . .
C76 C 0.24371(16) 0.7377(2) 0.40530(9) 0.0260(7) Uani 1 1 d . . . . .
C77 C 0.22869(16) 0.8170(2) 0.38305(9) 0.0264(7) Uani 1 1 d . . . . .
C67 C 0.36645(18) 0.7675(2) 0.57039(9) 0.0319(8) Uani 1 1 d . . . . .
C78 C 0.20554(17) 0.8097(2) 0.34150(9) 0.0293(7) Uani 1 1 d . . . . .
H78 H 0.1957 0.8621 0.3263 0.035 Uiso 1 1 calc R . . . .
C68 C 0.3830(2) 0.6900(3) 0.59394(10) 0.0430(9) Uani 1 1 d . . . . .
C75 C 0.3620(2) 0.9365(2) 0.55974(11) 0.0428(9) Uani 1 1 d . . . . .
H75A H 0.3886 0.9375 0.5392 0.064 Uiso 1 1 calc GR . . . .
H75B H 0.3715 0.9899 0.5759 0.064 Uiso 1 1 calc GR . . . .
H75C H 0.3136 0.9343 0.5475 0.064 Uiso 1 1 calc GR . . . .
C72 C 0.38112(19) 0.8546(3) 0.58569(10) 0.0368(8) Uani 1 1 d . . . . .
C73 C 0.3649(3) 0.5980(3) 0.57646(13) 0.0587(12) Uani 1 1 d . . . . .
H73A H 0.3162 0.5950 0.5653 0.088 Uiso 1 1 calc GR . . . .
H73B H 0.3771 0.5532 0.5971 0.088 Uiso 1 1 calc GR . . . .
H73C H 0.3901 0.5868 0.5557 0.088 Uiso 1 1 calc GR . . . .
C69 C 0.4179(2) 0.7027(3) 0.63356(11) 0.0571(12) Uani 1 1 d . . . . .
H69 H 0.4301 0.6522 0.6497 0.069 Uiso 1 1 calc R . . . .
C71 C 0.4155(2) 0.8621(3) 0.62551(11) 0.0500(11) Uani 1 1 d . . . . .
H71 H 0.4259 0.9194 0.6364 0.060 Uiso 1 1 calc R . . . .
C70 C 0.4352(2) 0.7867(3) 0.64981(11) 0.0596(13) Uani 1 1 d . . . . .
C74 C 0.4747(3) 0.7971(4) 0.69301(12) 0.091(2) Uani 1 1 d . . . . .
H74A H 0.4776 0.7397 0.7063 0.136 Uiso 1 1 calc GR . . . .
H74B H 0.4510 0.8393 0.7068 0.136 Uiso 1 1 calc GR . . . .
H74C H 0.5205 0.8190 0.6932 0.136 Uiso 1 1 calc GR . . . .
C79 C 0.19684(16) 0.7266(2) 0.32215(9) 0.0269(7) Uani 1 1 d . . . . .
C81 C 0.23021(16) 0.6522(2) 0.38728(9) 0.0258(7) Uani 1 1 d . . . . .
C82 C 0.23791(17) 0.9093(2) 0.40386(9) 0.0299(7) Uani 1 1 d . . . . .
H82 H 0.2302 0.8994 0.4310 0.036 Uiso 1 1 calc R . . . .
C80 C 0.20737(17) 0.6491(2) 0.34574(9) 0.0285(7) Uani 1 1 d . . . . .
H80 H 0.1988 0.5931 0.3333 0.034 Uiso 1 1 calc R . . . .
C96 C 0.23957(17) 0.5671(2) 0.41308(9) 0.0298(7) Uani 1 1 d . . . . .
H96 H 0.2273 0.5844 0.4385 0.036 Uiso 1 1 calc R . . . .
C83 C 0.31171(19) 0.9443(2) 0.40909(10) 0.0345(8) Uani 1 1 d . . . . .
C95 C 0.17550(19) 0.7216(2) 0.27706(9) 0.0363(8) Uani 1 1 d . . . . .
H95A H 0.1466 0.7723 0.2673 0.054 Uiso 1 1 calc GR . . . .
H95B H 0.1504 0.6666 0.2695 0.054 Uiso 1 1 calc GR . . . .
H95C H 0.2160 0.7226 0.2656 0.054 Uiso 1 1 calc GR . . . .
C89 C 0.18269(19) 0.9765(2) 0.38419(10) 0.0344(8) Uani 1 1 d . . . . .
C103 C 0.18879(19) 0.4928(2) 0.39545(9) 0.0329(8) Uani 1 1 d . . . . .
C97 C 0.31362(19) 0.5342(2) 0.42413(11) 0.0361(8) Uani 1 1 d . . . . .
C84 C 0.3476(2) 0.9433(2) 0.37847(11) 0.0420(9) Uani 1 1 d . . . . .
H84 H 0.3263 0.9216 0.3533 0.050 Uiso 1 1 calc R . . . .
C108 C 0.1226(2) 0.4946(3) 0.40264(12) 0.0479(10) Uani 1 1 d . . . . .
H108 H 0.1096 0.5412 0.4178 0.057 Uiso 1 1 calc R . . . .
C94 C 0.1941(2) 1.0436(2) 0.35817(10) 0.0419(9) Uani 1 1 d . . . . .
H94 H 0.2376 1.0490 0.3520 0.050 Uiso 1 1 calc R . . . .
C90 C 0.1179(2) 0.9713(3) 0.39320(12) 0.0471(10) Uani 1 1 d . . . . .
H90 H 0.1088 0.9270 0.4107 0.057 Uiso 1 1 calc R . . . .
C88 C 0.3443(2) 0.9771(2) 0.44645(11) 0.0421(9) Uani 1 1 d . . . . .
H88 H 0.3205 0.9791 0.4673 0.051 Uiso 1 1 calc R . . . .
C85 C 0.4156(2) 0.9743(3) 0.38484(13) 0.0544(11) Uani 1 1 d . . . . .
H85 H 0.4391 0.9741 0.3639 0.065 Uiso 1 1 calc R . . . .
C104 C 0.2068(2) 0.4215(2) 0.37318(10) 0.0440(9) Uani 1 1 d . . . . .
H104 H 0.2515 0.4179 0.3686 0.053 Uiso 1 1 calc R . . . .
C98 C 0.3555(2) 0.5287(3) 0.39631(13) 0.0500(10) Uani 1 1 d . . . . .
H98 H 0.3387 0.5481 0.3701 0.060 Uiso 1 1 calc R . . . .
C92 C 0.0779(3) 1.0972(3) 0.35015(13) 0.0576(13) Uani 1 1 d . . . . .
H92 H 0.0429 1.1370 0.3387 0.069 Uiso 1 1 calc R . . . .
C102 C 0.3398(2) 0.5054(3) 0.46308(12) 0.0511(11) Uani 1 1 d . . . . .
H102 H 0.3127 0.5091 0.4823 0.061 Uiso 1 1 calc R . . . .
C93 C 0.1423(3) 1.1028(3) 0.34121(11) 0.0522(11) Uani 1 1 d . . . . .
H93 H 0.1512 1.1470 0.3235 0.063 Uiso 1 1 calc R . . . .
C86 C 0.4476(2) 1.0052(3) 0.42198(14) 0.0638(13) Uani 1 1 d . . . . .
H86 H 0.4933 1.0250 0.4264 0.077 Uiso 1 1 calc R . . . .
C107 C 0.0754(2) 0.4277(3) 0.38737(14) 0.0644(13) Uani 1 1 d . . . . .
H107 H 0.0310 0.4291 0.3925 0.077 Uiso 1 1 calc R . . . .
C91 C 0.0663(2) 1.0316(3) 0.37632(14) 0.0599(12) Uani 1 1 d . . . . .
H91 H 0.0231 1.0275 0.3829 0.072 Uiso 1 1 calc R . . . .
C87 C 0.4123(2) 1.0071(3) 0.45288(13) 0.0552(12) Uani 1 1 d . . . . .
H87 H 0.4341 1.0284 0.4780 0.066 Uiso 1 1 calc R . . . .
C99 C 0.4223(3) 0.4944(3) 0.40713(18) 0.0715(14) Uani 1 1 d . . . . .
H99 H 0.4501 0.4905 0.3883 0.086 Uiso 1 1 calc R . . . .
C105 C 0.1589(3) 0.3560(3) 0.35781(12) 0.0548(12) Uani 1 1 d . . . . .
H105 H 0.1715 0.3093 0.3425 0.066 Uiso 1 1 calc R . . . .
C106 C 0.0943(3) 0.3589(3) 0.36459(13) 0.0595(13) Uani 1 1 d . . . . .
H106 H 0.0624 0.3145 0.3539 0.071 Uiso 1 1 calc R . . . .
C101 C 0.4065(3) 0.4710(3) 0.47349(17) 0.0762(16) Uani 1 1 d . . . . .
H101 H 0.4234 0.4510 0.4996 0.091 Uiso 1 1 calc R . . . .
C100 C 0.4471(3) 0.4660(4) 0.4464(2) 0.0873(18) Uani 1 1 d . . . . .
H100 H 0.4919 0.4436 0.4539 0.105 Uiso 1 1 calc R . . . .
O1 O 0.2097(2) 0.7479(2) 0.57399(11) 0.0912(11) Uani 1 1 d D U . . .
C109 C 0.2107(4) 0.8270(4) 0.59892(17) 0.1029(15) Uani 1 1 d D U . . .
H10A H 0.1682 0.8611 0.5903 0.123 Uiso 1 1 calc R . . . .
H10B H 0.2493 0.8656 0.5965 0.123 Uiso 1 1 calc R . . . .
C110 C 0.2175(5) 0.7986(5) 0.64073(19) 0.1264(18) Uani 1 1 d D U . . .
H11A H 0.2649 0.8043 0.6554 0.152 Uiso 1 1 calc R . . . .
H11B H 0.1878 0.8343 0.6541 0.152 Uiso 1 1 calc R . . . .
C111 C 0.1967(5) 0.7083(5) 0.6377(2) 0.1393(19) Uani 1 1 d D U . . .
H11C H 0.1518 0.7028 0.6448 0.167 Uiso 1 1 calc R . . . .
H11D H 0.2295 0.6723 0.6565 0.167 Uiso 1 1 calc R . . . .
C112 C 0.1922(4) 0.6730(4) 0.59629(17) 0.1150(16) Uani 1 1 d D U . . .
H11E H 0.2244 0.6236 0.5963 0.138 Uiso 1 1 calc R . . . .
H11F H 0.1457 0.6519 0.5849 0.138 Uiso 1 1 calc R . . . .
Fe3 Fe 0.2241(2) 0.7545(3) 0.49492(15) 0.0298(4) Uani 0.281(7) 1 d . . P A 2
Cl5 Cl 0.1681(8) 0.8879(11) 0.4895(3) 0.0374(6) Uani 0.281(7) 1 d . . P A 2


_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 Cl2 2.2219(11) . ?
Fe1 Cl1 2.2225(11) . ?
Fe1 N3 2.131(3) . ?
Fe1 N4 2.143(2) . ?
Fe2 Cl3 2.241(5) . ?
Fe2 Cl4 2.2050(17) . ?
Fe2 N2 2.106(3) . ?
Fe2 O1 2.310(5) . ?
Cl4 Fe3 2.313(5) . ?
N3 C14 1.278(4) . ?
N3 C57 1.447(4) . ?
N2 C2 1.283(4) . ?
N2 C67 1.442(4) . ?
N2 Fe3 2.216(5) . ?
N4 C13 1.284(4) . ?
N4 C25 1.440(4) . ?
N1 C1 1.279(4) . ?
N1 C76 1.452(4) . ?
N1 Fe3 2.038(5) . ?
C2 C1 1.520(4) . ?
C2 C3 1.461(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(4) . ?
C10 C9 1.414(5) . ?
C11 C12 1.407(4) . ?
C11 C1 1.471(4) . ?
C14 C13 1.523(4) . ?
C14 C15 1.459(4) . ?
C13 C23 1.459(4) . ?
C12 C3 1.419(4) . ?
C12 C7 1.402(5) . ?
C3 C4 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(5) . ?
C16 C17 1.409(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.360(5) . ?
C7 C8 1.406(5) . ?
C7 C6 1.419(5) . ?
C15 C24 1.409(5) . ?
C8 H8 0.9300 . ?
C24 C23 1.421(5) . ?
C24 C19 1.397(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(5) . ?
C5 C4 1.403(5) . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.420(5) . ?
C23 C22 1.368(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.413(6) . ?
C21 C20 1.351(6) . ?
C19 C20 1.417(6) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C38 C43 1.384(5) . ?
C38 C31 1.532(5) . ?
C38 C39 1.387(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.375(5) . ?
C26 C25 1.397(4) . ?
C26 C31 1.512(5) . ?
C26 C27 1.390(4) . ?
C25 C30 1.396(5) . ?
C31 H31 0.9800 . ?
C31 C32 1.520(5) . ?
C30 C44 1.524(5) . ?
C30 C29 1.395(4) . ?
C53 H53 0.9300 . ?
C53 C52 1.390(5) . ?
C53 C54 1.379(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.379(5) . ?
C51 C44 1.528(5) . ?
C51 C56 1.389(6) . ?
C28 C27 1.382(5) . ?
C28 C29 1.389(5) . ?
C28 C66 1.507(4) . ?
C45 C50 1.380(5) . ?
C45 C44 1.517(5) . ?
C45 C46 1.397(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(5) . ?
C33 C34 1.385(6) . ?
C32 C37 1.387(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.389(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.362(6) . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.373(6) . ?
C44 H44 0.9800 . ?
C56 H56 0.9300 . ?
C56 C55 1.371(6) . ?
C49 H49 0.9300 . ?
C49 C48 1.377(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.375(6) . ?
C29 H29 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.384(6) . ?
C36 C35 1.382(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.358(7) . ?
C37 H37 0.9300 . ?
C35 H35 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.381(7) . ?
C47 H47 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.373(7) . ?
C55 H55 0.9300 . ?
C57 C62 1.389(5) . ?
C57 C58 1.392(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C62 1.507(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.392(4) . ?
C61 C60 1.377(5) . ?
C58 C59 1.403(5) . ?
C58 C63 1.503(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.377(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C60 C64 1.515(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C76 C77 1.395(4) . ?
C76 C81 1.407(4) . ?
C77 C78 1.397(4) . ?
C77 C82 1.534(4) . ?
C67 C68 1.399(5) . ?
C67 C72 1.399(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.389(4) . ?
C68 C73 1.499(6) . ?
C68 C69 1.394(5) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C75 C72 1.501(5) . ?
C72 C71 1.388(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C70 1.375(6) . ?
C71 H71 0.9300 . ?
C71 C70 1.395(6) . ?
C70 C74 1.522(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C79 C80 1.392(4) . ?
C79 C95 1.507(4) . ?
C81 C80 1.393(4) . ?
C81 C96 1.525(4) . ?
C82 H82 0.9800 . ?
C82 C83 1.522(5) . ?
C82 C89 1.524(5) . ?
C80 H80 0.9300 . ?
C96 H96 0.9800 . ?
C96 C103 1.526(5) . ?
C96 C97 1.514(5) . ?
C83 C84 1.380(5) . ?
C83 C88 1.388(5) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C89 C94 1.381(5) . ?
C89 C90 1.380(5) . ?
C103 C108 1.381(5) . ?
C103 C104 1.389(5) . ?
C97 C98 1.385(5) . ?
C97 C102 1.386(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.393(5) . ?
C108 H108 0.9300 . ?
C108 C107 1.386(6) . ?
C94 H94 0.9300 . ?
C94 C93 1.379(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.386(5) . ?
C88 H88 0.9300 . ?
C88 C87 1.388(6) . ?
C85 H85 0.9300 . ?
C85 C86 1.369(6) . ?
C104 H104 0.9300 . ?
C104 C105 1.379(5) . ?
C98 H98 0.9300 . ?
C98 C99 1.391(6) . ?
C92 H92 0.9300 . ?
C92 C93 1.372(6) . ?
C92 C91 1.369(6) . ?
C102 H102 0.9300 . ?
C102 C101 1.388(6) . ?
C93 H93 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.380(6) . ?
C107 H107 0.9300 . ?
C107 C106 1.378(7) . ?
C91 H91 0.9300 . ?
C87 H87 0.9300 . ?
C99 H99 0.9300 . ?
C99 C100 1.388(8) . ?
C105 H105 0.9300 . ?
C105 C106 1.346(7) . ?
C106 H106 0.9300 . ?
C101 H101 0.9300 . ?
C101 C100 1.347(8) . ?
C100 H100 0.9300 . ?
O1 C109 1.445(6) . ?
O1 C112 1.426(6) . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C109 C110 1.464(7) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.397(9) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C111 C112 1.488(8) . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
Fe3 Cl5 2.252(16) . ?

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
Cl2 Fe1 Cl1 123.24(4) . . ?
N3 Fe1 Cl2 110.13(8) . . ?
N3 Fe1 Cl1 112.77(8) . . ?
N3 Fe1 N4 78.46(9) . . ?
N4 Fe1 Cl2 113.51(7) . . ?
N4 Fe1 Cl1 110.04(8) . . ?
Cl3 Fe2 O1 90.30(13) . . ?
Cl4 Fe2 Cl3 126.27(16) . . ?
Cl4 Fe2 O1 87.81(13) . . ?
N2 Fe2 Cl3 112.11(17) . . ?
N2 Fe2 Cl4 121.59(11) . . ?
N2 Fe2 O1 90.72(17) . . ?
C14 N3 Fe1 113.53(19) . . ?
C14 N3 C57 121.4(3) . . ?
C57 N3 Fe1 125.0(2) . . ?
C2 N2 Fe2 119.2(2) . . ?
C2 N2 C67 117.2(3) . . ?
C2 N2 Fe3 107.5(2) . . ?
C67 N2 Fe2 123.6(2) . . ?
C67 N2 Fe3 135.2(2) . . ?
C13 N4 Fe1 113.17(19) . . ?
C13 N4 C25 120.2(3) . . ?
C25 N4 Fe1 126.60(19) . . ?
C1 N1 C76 116.8(3) . . ?
C1 N1 Fe3 113.6(2) . . ?
C76 N1 Fe3 129.5(2) . . ?
N2 C2 C1 119.3(3) . . ?
N2 C2 C3 133.1(3) . . ?
C3 C2 C1 107.6(2) . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 C1 134.5(3) . . ?
C12 C11 C1 106.6(3) . . ?
N3 C14 C13 117.7(3) . . ?
N3 C14 C15 135.3(3) . . ?
C15 C14 C13 107.1(3) . . ?
N4 C13 C14 117.2(3) . . ?
N4 C13 C23 136.0(3) . . ?
C23 C13 C14 106.8(3) . . ?
C11 C12 C3 114.0(3) . . ?
C7 C12 C11 123.2(3) . . ?
C7 C12 C3 122.8(3) . . ?
N1 C1 C2 118.7(3) . . ?
N1 C1 C11 135.2(3) . . ?
C11 C1 C2 106.1(3) . . ?
C12 C3 C2 105.8(3) . . ?
C4 C3 C2 135.2(3) . . ?
C4 C3 C12 119.0(3) . . ?
C15 C16 H16 121.0 . . ?
C15 C16 C17 118.1(4) . . ?
C17 C16 H16 121.0 . . ?
C10 C9 H9 118.9 . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.9 . . ?
C12 C7 C8 116.2(3) . . ?
C12 C7 C6 116.4(3) . . ?
C8 C7 C6 127.3(3) . . ?
C16 C15 C14 134.7(3) . . ?
C16 C15 C24 119.2(3) . . ?
C24 C15 C14 106.1(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C15 C24 C23 114.1(3) . . ?
C19 C24 C15 123.4(3) . . ?
C19 C24 C23 122.5(3) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.7(3) . . ?
C18 C17 H17 118.7 . . ?
C6 C5 H5 118.6 . . ?
C6 C5 C4 122.7(3) . . ?
C4 C5 H5 118.6 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C24 C23 C13 105.9(3) . . ?
C22 C23 C13 134.7(3) . . ?
C22 C23 C24 119.4(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.4(4) . . ?
C24 C19 C18 116.2(4) . . ?
C24 C19 C20 116.2(4) . . ?
C20 C19 C18 127.6(4) . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C43 C38 C31 118.9(3) . . ?
C43 C38 C39 117.6(3) . . ?
C39 C38 C31 123.5(3) . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C25 C26 C31 120.6(3) . . ?
C27 C26 C25 117.5(3) . . ?
C27 C26 C31 121.9(3) . . ?
C26 C25 N4 118.4(3) . . ?
C30 C25 N4 119.1(3) . . ?
C30 C25 C26 122.3(3) . . ?
C38 C31 H31 106.4 . . ?
C26 C31 C38 111.3(3) . . ?
C26 C31 H31 106.4 . . ?
C26 C31 C32 111.8(3) . . ?
C32 C31 C38 114.0(3) . . ?
C32 C31 H31 106.4 . . ?
C25 C30 C44 120.5(3) . . ?
C29 C30 C25 117.2(3) . . ?
C29 C30 C44 122.3(3) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C54 C53 C52 119.1(4) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 C53 121.8(4) . . ?
C51 C52 H52 119.1 . . ?
C52 C51 C44 120.4(3) . . ?
C52 C51 C56 117.6(4) . . ?
C56 C51 C44 121.6(4) . . ?
C27 C28 C29 118.2(3) . . ?
C27 C28 C66 120.4(3) . . ?
C29 C28 C66 121.4(3) . . ?
C50 C45 C44 120.7(3) . . ?
C50 C45 C46 118.7(4) . . ?
C46 C45 C44 120.6(3) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 C37 118.4(4) . . ?
C37 C32 C31 121.2(3) . . ?
C45 C50 H50 119.7 . . ?
C45 C50 C49 120.6(4) . . ?
C49 C50 H50 119.7 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 H42 119.8 . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.6(4) . . ?
C40 C41 H41 120.2 . . ?
C30 C44 C51 113.4(3) . . ?
C30 C44 H44 105.8 . . ?
C51 C44 H44 105.8 . . ?
C45 C44 C30 111.7(3) . . ?
C45 C44 C51 113.5(3) . . ?
C45 C44 H44 105.8 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.9(5) . . ?
C55 C56 H56 119.6 . . ?
C50 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.3(3) . . ?
C28 C29 H29 118.9 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C49 C48 H48 120.2 . . ?
C49 C48 C47 119.5(5) . . ?
C47 C48 H48 120.2 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.9(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C62 C57 N3 118.6(3) . . ?
C62 C57 C58 122.6(3) . . ?
C58 C57 N3 118.6(3) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C60 C61 C62 121.7(3) . . ?
C57 C62 C65 121.5(3) . . ?
C57 C62 C61 117.9(3) . . ?
C61 C62 C65 120.6(3) . . ?
C57 C58 C59 116.7(3) . . ?
C57 C58 C63 121.3(3) . . ?
C59 C58 C63 122.0(3) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.4(3) . . ?
C60 C59 H59 118.8 . . ?
C28 C66 H66A 109.5 . . ?
C28 C66 H66B 109.5 . . ?
C28 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C60 C64 120.9(4) . . ?
C59 C60 C61 118.7(3) . . ?
C59 C60 C64 120.4(4) . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C77 C76 N1 119.6(3) . . ?
C77 C76 C81 121.3(3) . . ?
C81 C76 N1 119.0(3) . . ?
C76 C77 C78 118.2(3) . . ?
C76 C77 C82 120.5(3) . . ?
C78 C77 C82 121.2(3) . . ?
C68 C67 N2 119.0(3) . . ?
C72 C67 N2 118.5(3) . . ?
C72 C67 C68 122.5(3) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 122.0(3) . . ?
C79 C78 H78 119.0 . . ?
C67 C68 C73 120.6(3) . . ?
C69 C68 C67 116.9(4) . . ?
C69 C68 C73 122.4(4) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
C67 C72 C75 121.2(3) . . ?
C71 C72 C67 117.3(4) . . ?
C71 C72 C75 121.4(3) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C69 H69 118.6 . . ?
C70 C69 C68 122.9(4) . . ?
C70 C69 H69 118.6 . . ?
C72 C71 H71 118.9 . . ?
C72 C71 C70 122.3(4) . . ?
C70 C71 H71 118.9 . . ?
C69 C70 C71 118.0(3) . . ?
C69 C70 C74 121.0(4) . . ?
C71 C70 C74 121.0(4) . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C79 C80 117.9(3) . . ?
C78 C79 C95 120.5(3) . . ?
C80 C79 C95 121.6(3) . . ?
C76 C81 C96 120.2(3) . . ?
C80 C81 C76 117.7(3) . . ?
C80 C81 C96 122.2(3) . . ?
C77 C82 H82 106.0 . . ?
C83 C82 C77 112.0(3) . . ?
C83 C82 H82 106.0 . . ?
C83 C82 C89 114.2(3) . . ?
C89 C82 C77 111.9(3) . . ?
C89 C82 H82 106.0 . . ?
C79 C80 C81 122.4(3) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C81 C96 H96 105.7 . . ?
C81 C96 C103 112.3(3) . . ?
C103 C96 H96 105.7 . . ?
C97 C96 C81 113.8(3) . . ?
C97 C96 H96 105.7 . . ?
C97 C96 C103 112.8(3) . . ?
C84 C83 C82 122.7(3) . . ?
C84 C83 C88 118.9(3) . . ?
C88 C83 C82 118.4(3) . . ?
C79 C95 H95A 109.5 . . ?
C79 C95 H95B 109.5 . . ?
C79 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C89 C82 123.6(3) . . ?
C90 C89 C82 118.6(3) . . ?
C90 C89 C94 117.9(3) . . ?
C108 C103 C96 119.0(3) . . ?
C108 C103 C104 118.2(3) . . ?
C104 C103 C96 122.7(3) . . ?
C98 C97 C96 122.3(3) . . ?
C98 C97 C102 118.7(4) . . ?
C102 C97 C96 119.0(4) . . ?
C83 C84 H84 119.6 . . ?
C83 C84 C85 120.7(4) . . ?
C85 C84 H84 119.6 . . ?
C103 C108 H108 119.7 . . ?
C103 C108 C107 120.5(4) . . ?
C107 C108 H108 119.7 . . ?
C89 C94 H94 119.4 . . ?
C93 C94 C89 121.3(4) . . ?
C93 C94 H94 119.4 . . ?
C89 C90 H90 119.7 . . ?
C89 C90 C91 120.5(4) . . ?
C91 C90 H90 119.7 . . ?
C83 C88 H88 119.9 . . ?
C83 C88 C87 120.3(4) . . ?
C87 C88 H88 119.9 . . ?
C84 C85 H85 120.1 . . ?
C86 C85 C84 119.9(4) . . ?
C86 C85 H85 120.1 . . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.5(4) . . ?
C105 C104 H104 119.8 . . ?
C97 C98 H98 119.6 . . ?
C97 C98 C99 120.7(4) . . ?
C99 C98 H98 119.6 . . ?
C93 C92 H92 120.7 . . ?
C91 C92 H92 120.7 . . ?
C91 C92 C93 118.5(4) . . ?
C97 C102 H102 120.0 . . ?
C97 C102 C101 120.1(5) . . ?
C101 C102 H102 120.0 . . ?
C94 C93 H93 119.7 . . ?
C92 C93 C94 120.7(4) . . ?
C92 C93 H93 119.7 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.1(4) . . ?
C87 C86 H86 120.0 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 C108 119.9(5) . . ?
C106 C107 H107 120.0 . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.2(5) . . ?
C92 C91 H91 119.4 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.1(4) . . ?
C86 C87 H87 120.0 . . ?
C98 C99 H99 120.4 . . ?
C100 C99 C98 119.2(5) . . ?
C100 C99 H99 120.4 . . ?
C104 C105 H105 119.6 . . ?
C106 C105 C104 120.9(4) . . ?
C106 C105 H105 119.6 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 119.9(4) . . ?
C105 C106 H106 120.0 . . ?
C102 C101 H101 119.5 . . ?
C100 C101 C102 121.0(5) . . ?
C100 C101 H101 119.5 . . ?
C99 C100 H100 119.9 . . ?
C101 C100 C99 120.3(5) . . ?
C101 C100 H100 119.9 . . ?
C109 O1 Fe2 125.1(3) . . ?
C112 O1 Fe2 127.7(3) . . ?
C112 O1 C109 107.0(4) . . ?
O1 C109 H10A 109.9 . . ?
O1 C109 H10B 109.9 . . ?
O1 C109 C110 109.0(5) . . ?
H10A C109 H10B 108.3 . . ?
C110 C109 H10A 109.9 . . ?
C110 C109 H10B 109.9 . . ?
C109 C110 H11A 111.0 . . ?
C109 C110 H11B 111.0 . . ?
H11A C110 H11B 109.0 . . ?
C111 C110 C109 103.7(5) . . ?
C111 C110 H11A 111.0 . . ?
C111 C110 H11B 111.0 . . ?
C110 C111 H11C 109.4 . . ?
C110 C111 H11D 109.4 . . ?
C110 C111 C112 111.4(5) . . ?
H11C C111 H11D 108.0 . . ?
C112 C111 H11C 109.4 . . ?
C112 C111 H11D 109.4 . . ?
O1 C112 C111 105.0(5) . . ?
O1 C112 H11E 110.7 . . ?
O1 C112 H11F 110.7 . . ?
C111 C112 H11E 110.7 . . ?
C111 C112 H11F 110.7 . . ?
H11E C112 H11F 108.8 . . ?
N2 Fe3 Cl4 112.4(2) . . ?
N2 Fe3 Cl5 115.6(4) . . ?
N1 Fe3 Cl4 106.6(2) . . ?
N1 Fe3 N2 80.84(17) . . ?
N1 Fe3 Cl5 108.3(4) . . ?
Cl5 Fe3 Cl4 123.8(5) . . ?

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 N3 C14 C13 0.3(4) . . . . ?
Fe1 N3 C14 C15 -179.2(3) . . . . ?
Fe1 N3 C57 C62 -91.7(3) . . . . ?
Fe1 N3 C57 C58 84.2(3) . . . . ?
Fe1 N4 C13 C14 0.2(4) . . . . ?
Fe1 N4 C13 C23 179.6(3) . . . . ?
Fe1 N4 C25 C26 87.1(3) . . . . ?
Fe1 N4 C25 C30 -87.8(3) . . . . ?
Fe2 N2 C2 C1 1.7(4) . . . . ?
Fe2 N2 C2 C3 -179.4(3) . . . . ?
Fe2 N2 C67 C68 87.3(4) . . . . ?
Fe2 N2 C67 C72 -92.5(3) . . . . ?
Fe2 O1 C109 C110 -165.5(5) . . . . ?
Fe2 O1 C112 C111 174.1(5) . . . . ?
N3 C14 C13 N4 -0.4(4) . . . . ?
N3 C14 C13 C23 -179.9(3) . . . . ?
N3 C14 C15 C16 0.4(7) . . . . ?
N3 C14 C15 C24 179.3(4) . . . . ?
N3 C57 C62 C65 -6.6(5) . . . . ?
N3 C57 C62 C61 173.9(3) . . . . ?
N3 C57 C58 C59 -174.4(3) . . . . ?
N3 C57 C58 C63 7.1(5) . . . . ?
N2 C2 C1 N1 -0.2(4) . . . . ?
N2 C2 C1 C11 178.7(3) . . . . ?
N2 C2 C3 C12 -178.7(3) . . . . ?
N2 C2 C3 C4 0.4(6) . . . . ?
N2 C67 C68 C73 -1.1(5) . . . . ?
N2 C67 C68 C69 177.4(3) . . . . ?
N2 C67 C72 C75 0.6(5) . . . . ?
N2 C67 C72 C71 -177.9(3) . . . . ?
N4 C13 C23 C24 -178.8(4) . . . . ?
N4 C13 C23 C22 0.1(8) . . . . ?
N4 C25 C30 C44 0.0(4) . . . . ?
N4 C25 C30 C29 179.7(3) . . . . ?
N1 C76 C77 C78 175.2(3) . . . . ?
N1 C76 C77 C82 -4.4(5) . . . . ?
N1 C76 C81 C80 -175.0(3) . . . . ?
N1 C76 C81 C96 6.0(4) . . . . ?
C2 N2 C67 C68 -92.6(4) . . . . ?
C2 N2 C67 C72 87.5(4) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C10 C11 C12 C3 178.9(3) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C10 C11 C1 N1 0.1(7) . . . . ?
C10 C11 C1 C2 -178.6(4) . . . . ?
C10 C9 C8 C7 -0.5(6) . . . . ?
C11 C10 C9 C8 1.0(6) . . . . ?
C11 C12 C3 C2 0.0(4) . . . . ?
C11 C12 C3 C4 -179.3(3) . . . . ?
C11 C12 C7 C8 0.6(5) . . . . ?
C11 C12 C7 C6 179.4(3) . . . . ?
C14 N3 C57 C62 86.1(4) . . . . ?
C14 N3 C57 C58 -98.0(4) . . . . ?
C14 C13 C23 C24 0.7(4) . . . . ?
C14 C13 C23 C22 179.6(4) . . . . ?
C14 C15 C24 C23 0.7(4) . . . . ?
C14 C15 C24 C19 -178.8(3) . . . . ?
C13 N4 C25 C26 -92.2(4) . . . . ?
C13 N4 C25 C30 92.9(4) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C13 C14 C15 C24 -0.2(3) . . . . ?
C13 C23 C22 C21 -178.5(4) . . . . ?
C12 C11 C1 N1 179.0(3) . . . . ?
C12 C11 C1 C2 0.4(3) . . . . ?
C12 C3 C4 C5 -0.3(5) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
C12 C7 C6 C5 -0.1(5) . . . . ?
C1 N1 C76 C77 -89.0(4) . . . . ?
C1 N1 C76 C81 91.9(4) . . . . ?
C1 C2 C3 C12 0.3(3) . . . . ?
C1 C2 C3 C4 179.4(4) . . . . ?
C1 C11 C12 C3 -0.2(4) . . . . ?
C1 C11 C12 C7 -179.1(3) . . . . ?
C3 C2 C1 N1 -179.3(3) . . . . ?
C3 C2 C1 C11 -0.4(3) . . . . ?
C3 C12 C7 C8 -178.3(3) . . . . ?
C3 C12 C7 C6 0.6(5) . . . . ?
C16 C15 C24 C23 179.8(3) . . . . ?
C16 C15 C24 C19 0.3(5) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C9 C10 C11 C1 178.1(3) . . . . ?
C7 C12 C3 C2 178.9(3) . . . . ?
C7 C12 C3 C4 -0.4(5) . . . . ?
C15 C14 C13 N4 179.3(3) . . . . ?
C15 C14 C13 C23 -0.3(3) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C15 C24 C23 C13 -0.9(4) . . . . ?
C15 C24 C23 C22 180.0(3) . . . . ?
C15 C24 C19 C18 0.5(5) . . . . ?
C15 C24 C19 C20 -180.0(4) . . . . ?
C8 C7 C6 C5 178.6(4) . . . . ?
C24 C23 C22 C21 0.3(6) . . . . ?
C24 C19 C20 C21 -0.4(7) . . . . ?
C17 C16 C15 C14 178.0(4) . . . . ?
C17 C16 C15 C24 -0.8(5) . . . . ?
C17 C18 C19 C24 -0.9(6) . . . . ?
C17 C18 C19 C20 179.6(4) . . . . ?
C6 C7 C8 C9 -179.0(4) . . . . ?
C6 C5 C4 C3 0.8(6) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C18 C19 C20 C21 179.0(5) . . . . ?
C23 C24 C19 C18 -178.9(3) . . . . ?
C23 C24 C19 C20 0.6(6) . . . . ?
C19 C24 C23 C13 178.6(3) . . . . ?
C19 C24 C23 C22 -0.5(6) . . . . ?
C22 C21 C20 C19 0.2(8) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C38 C43 C42 C41 0.7(6) . . . . ?
C38 C31 C32 C33 102.9(4) . . . . ?
C38 C31 C32 C37 -77.6(4) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C43 C38 C31 C26 59.0(4) . . . . ?
C43 C38 C31 C32 -173.4(3) . . . . ?
C43 C38 C39 C40 -0.1(5) . . . . ?
C43 C42 C41 C40 -0.7(6) . . . . ?
C26 C25 C30 C44 -174.7(3) . . . . ?
C26 C25 C30 C29 5.0(5) . . . . ?
C26 C31 C32 C33 -129.7(4) . . . . ?
C26 C31 C32 C37 49.8(4) . . . . ?
C25 N4 C13 C14 179.5(3) . . . . ?
C25 N4 C13 C23 -1.0(6) . . . . ?
C25 C26 C31 C38 -146.4(3) . . . . ?
C25 C26 C31 C32 84.8(4) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C25 C30 C44 C51 148.2(3) . . . . ?
C25 C30 C44 C45 -82.0(4) . . . . ?
C25 C30 C29 C28 -2.2(5) . . . . ?
C31 C38 C43 C42 -178.1(3) . . . . ?
C31 C38 C39 C40 177.7(3) . . . . ?
C31 C26 C25 N4 -0.4(4) . . . . ?
C31 C26 C25 C30 174.4(3) . . . . ?
C31 C26 C27 C28 -178.1(3) . . . . ?
C31 C32 C37 C36 -178.5(4) . . . . ?
C53 C52 C51 C44 -178.0(3) . . . . ?
C53 C52 C51 C56 -4.4(6) . . . . ?
C53 C54 C55 C56 -2.4(8) . . . . ?
C52 C53 C54 C55 0.2(7) . . . . ?
C52 C51 C44 C30 -44.9(4) . . . . ?
C52 C51 C44 C45 -173.7(3) . . . . ?
C52 C51 C56 C55 2.2(7) . . . . ?
C51 C56 C55 C54 1.2(8) . . . . ?
C45 C50 C49 C48 -1.6(8) . . . . ?
C45 C46 C47 C48 -1.6(8) . . . . ?
C33 C32 C37 C36 1.0(6) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C50 C45 C44 C30 122.6(4) . . . . ?
C50 C45 C44 C51 -107.7(4) . . . . ?
C50 C45 C46 C47 -0.4(7) . . . . ?
C50 C49 C48 C47 -0.4(9) . . . . ?
C42 C41 C40 C39 0.4(7) . . . . ?
C27 C26 C25 N4 -179.0(3) . . . . ?
C27 C26 C25 C30 -4.2(5) . . . . ?
C27 C26 C31 C38 32.1(4) . . . . ?
C27 C26 C31 C32 -96.7(4) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C44 C30 C29 C28 177.6(3) . . . . ?
C44 C51 C56 C55 175.6(4) . . . . ?
C44 C45 C50 C49 -177.9(4) . . . . ?
C44 C45 C46 C47 179.5(4) . . . . ?
C56 C51 C44 C30 141.8(4) . . . . ?
C56 C51 C44 C45 13.0(5) . . . . ?
C49 C48 C47 C46 2.0(9) . . . . ?
C46 C45 C50 C49 2.0(6) . . . . ?
C46 C45 C44 C30 -57.3(5) . . . . ?
C46 C45 C44 C51 72.4(4) . . . . ?
C29 C30 C44 C51 -31.5(4) . . . . ?
C29 C30 C44 C45 98.3(4) . . . . ?
C29 C28 C27 C26 2.2(5) . . . . ?
C39 C38 C43 C42 -0.3(5) . . . . ?
C39 C38 C31 C26 -118.7(3) . . . . ?
C39 C38 C31 C32 8.9(5) . . . . ?
C34 C33 C32 C31 177.9(4) . . . . ?
C34 C33 C32 C37 -1.6(6) . . . . ?
C37 C36 C35 C34 -0.4(8) . . . . ?
C35 C36 C37 C32 0.0(7) . . . . ?
C54 C53 C52 C51 3.3(6) . . . . ?
C57 N3 C14 C13 -177.7(3) . . . . ?
C57 N3 C14 C15 2.8(6) . . . . ?
C57 C58 C59 C60 0.5(6) . . . . ?
C62 C57 C58 C59 1.4(5) . . . . ?
C62 C57 C58 C63 -177.2(4) . . . . ?
C62 C61 C60 C59 1.2(6) . . . . ?
C62 C61 C60 C64 -179.4(4) . . . . ?
C58 C57 C62 C65 177.7(3) . . . . ?
C58 C57 C62 C61 -1.8(5) . . . . ?
C58 C59 C60 C61 -1.7(6) . . . . ?
C58 C59 C60 C64 178.9(4) . . . . ?
C66 C28 C27 C26 179.4(3) . . . . ?
C66 C28 C29 C30 -178.5(3) . . . . ?
C60 C61 C62 C57 0.5(5) . . . . ?
C60 C61 C62 C65 -179.1(4) . . . . ?
C63 C58 C59 C60 178.9(4) . . . . ?
C76 N1 C1 C2 178.6(2) . . . . ?
C76 N1 C1 C11 0.0(5) . . . . ?
C76 C77 C78 C79 0.4(5) . . . . ?
C76 C77 C82 C83 85.9(4) . . . . ?
C76 C77 C82 C89 -144.3(3) . . . . ?
C76 C81 C80 C79 -0.9(5) . . . . ?
C76 C81 C96 C103 148.1(3) . . . . ?
C76 C81 C96 C97 -82.3(4) . . . . ?
C77 C76 C81 C80 5.9(5) . . . . ?
C77 C76 C81 C96 -173.1(3) . . . . ?
C77 C78 C79 C80 4.3(5) . . . . ?
C77 C78 C79 C95 -176.7(3) . . . . ?
C77 C82 C83 C84 47.0(4) . . . . ?
C77 C82 C83 C88 -132.0(3) . . . . ?
C77 C82 C89 C94 -101.8(4) . . . . ?
C77 C82 C89 C90 79.3(4) . . . . ?
C67 N2 C2 C1 -178.3(3) . . . . ?
C67 N2 C2 C3 0.5(5) . . . . ?
C67 C68 C69 C70 0.9(6) . . . . ?
C67 C72 C71 C70 0.0(6) . . . . ?
C78 C77 C82 C83 -93.8(4) . . . . ?
C78 C77 C82 C89 36.0(4) . . . . ?
C78 C79 C80 C81 -4.1(5) . . . . ?
C68 C67 C72 C75 -179.3(3) . . . . ?
C68 C67 C72 C71 2.2(5) . . . . ?
C68 C69 C70 C71 1.1(7) . . . . ?
C68 C69 C70 C74 -178.7(4) . . . . ?
C75 C72 C71 C70 -178.5(4) . . . . ?
C72 C67 C68 C73 178.7(4) . . . . ?
C72 C67 C68 C69 -2.7(6) . . . . ?
C72 C71 C70 C69 -1.6(7) . . . . ?
C72 C71 C70 C74 178.2(4) . . . . ?
C73 C68 C69 C70 179.5(4) . . . . ?
C81 C76 C77 C78 -5.7(5) . . . . ?
C81 C76 C77 C82 174.7(3) . . . . ?
C81 C96 C103 C108 -82.7(4) . . . . ?
C81 C96 C103 C104 99.0(4) . . . . ?
C81 C96 C97 C98 -45.3(4) . . . . ?
C81 C96 C97 C102 137.1(3) . . . . ?
C82 C77 C78 C79 -179.9(3) . . . . ?
C82 C83 C84 C85 -178.7(3) . . . . ?
C82 C83 C88 C87 178.0(3) . . . . ?
C82 C89 C94 C93 -179.9(3) . . . . ?
C82 C89 C90 C91 179.3(3) . . . . ?
C80 C81 C96 C103 -30.9(4) . . . . ?
C80 C81 C96 C97 98.7(4) . . . . ?
C96 C81 C80 C79 178.1(3) . . . . ?
C96 C103 C108 C107 -179.4(4) . . . . ?
C96 C103 C104 C105 -179.8(3) . . . . ?
C96 C97 C98 C99 -177.2(4) . . . . ?
C96 C97 C102 C101 177.0(4) . . . . ?
C83 C82 C89 C94 26.9(4) . . . . ?
C83 C82 C89 C90 -152.1(3) . . . . ?
C83 C84 C85 C86 0.8(6) . . . . ?
C83 C88 C87 C86 0.7(6) . . . . ?
C95 C79 C80 C81 176.9(3) . . . . ?
C89 C82 C83 C84 -81.6(4) . . . . ?
C89 C82 C83 C88 99.4(4) . . . . ?
C89 C94 C93 C92 0.8(6) . . . . ?
C89 C90 C91 C92 0.5(6) . . . . ?
C103 C96 C97 C98 84.1(4) . . . . ?
C103 C96 C97 C102 -93.5(4) . . . . ?
C103 C108 C107 C106 -0.4(6) . . . . ?
C103 C104 C105 C106 -1.1(6) . . . . ?
C97 C96 C103 C108 147.2(3) . . . . ?
C97 C96 C103 C104 -31.2(4) . . . . ?
C97 C98 C99 C100 -0.4(7) . . . . ?
C97 C102 C101 C100 0.9(7) . . . . ?
C84 C83 C88 C87 -1.0(5) . . . . ?
C84 C85 C86 C87 -1.1(7) . . . . ?
C108 C103 C104 C105 1.8(5) . . . . ?
C108 C107 C106 C105 1.1(7) . . . . ?
C94 C89 C90 C91 0.3(5) . . . . ?
C90 C89 C94 C93 -1.0(5) . . . . ?
C88 C83 C84 C85 0.2(6) . . . . ?
C85 C86 C87 C88 0.4(7) . . . . ?
C104 C103 C108 C107 -1.0(6) . . . . ?
C104 C105 C106 C107 -0.4(6) . . . . ?
C98 C97 C102 C101 -0.6(6) . . . . ?
C98 C99 C100 C101 0.6(8) . . . . ?
C102 C97 C98 C99 0.4(6) . . . . ?
C102 C101 C100 C99 -0.8(9) . . . . ?
C93 C92 C91 C90 -0.8(6) . . . . ?
C91 C92 C93 C94 0.1(6) . . . . ?
O1 C109 C110 C111 -19.6(9) . . . . ?
C109 O1 C112 C111 -10.9(8) . . . . ?
C109 C110 C111 C112 12.7(11) . . . . ?
C110 C111 C112 O1 -1.4(10) . . . . ?
C112 O1 C109 C110 19.3(8) . . . . ?
Fe3 N2 C2 C1 -1.8(3) . . . . ?
Fe3 N2 C2 C3 177.1(3) . . . . ?
Fe3 N2 C67 C68 92.1(4) . . . . ?
Fe3 N2 C67 C72 -87.8(4) . . . . ?
Fe3 N1 C1 C2 2.3(4) . . . . ?
Fe3 N1 C1 C11 -176.2(3) . . . . ?
Fe3 N1 C76 C77 86.5(4) . . . . ?
Fe3 N1 C76 C81 -92.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mzw_cl_cu
_database_code_depnum_ccdc_archive 'CCDC 1530844'
_audit_update_record             
;
2017-02-03 deposited with the CCDC.
2017-03-01 downloaded from the CCDC.
;
_audit_creation_date             2016-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            (Dipp-BIANCl)FeCl2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H47 Cl3 Fe N2, C4 H8 O'
_chemical_formula_sum            'C60 H55 Cl3 Fe N2 O'
_chemical_formula_weight         982.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.51517(14)
_cell_length_b                   18.6075(3)
_cell_length_c                   26.0044(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4438(11)
_cell_angle_gamma                90
_cell_volume                     5055.91(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13155
_cell_measurement_temperature    93
_cell_measurement_theta_max      77.3260
_cell_measurement_theta_min      2.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23671
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  27.00   1.00    8.00    --  -32.00   0.00-180.00  135
  2  ω    -78.00 -18.00   1.00    8.00    --  -32.00 -72.00-180.00   60
  3  ω    -78.00 -18.00   1.00    8.00    --  -32.00 -72.00 108.00   60
  4  ω    -78.00  58.00   1.00    8.00    --  -32.00   0.00-108.00  136
  5  ω    -46.00  15.00   1.00    8.00    --  -32.00  72.00 108.00   61
  6  ω   -200.00 -20.00   1.00   25.00    -- -110.00   0.00-108.00  180
  7  ω    -98.00 -20.00   1.00   25.00    -- -110.00  72.00-180.00   78
  8  ω    -80.00 -20.00   1.00   25.00    -- -110.00  72.00 108.00   60
  9  ω    -80.00 -20.00   1.00   25.00    -- -110.00  72.00  36.00   60
 10  ω   -122.00-114.00   1.00   25.00    -- -110.00  72.00 -36.00    8
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0884666000
_diffrn_orient_matrix_UB_12      -0.0473101000
_diffrn_orient_matrix_UB_13      0.0371779000
_diffrn_orient_matrix_UB_21      0.0065394000
_diffrn_orient_matrix_UB_22      0.0597821000
_diffrn_orient_matrix_UB_23      0.0411771000
_diffrn_orient_matrix_UB_31      -0.1177589000
_diffrn_orient_matrix_UB_32      -0.0322558000
_diffrn_orient_matrix_UB_33      0.0218598000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7628
_reflns_number_total             9019
_reflns_odcompleteness_completeness 92.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9019
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.125
_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)+(0.0700P)²+1.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{O1, C60, C59, C58, C57} sigma for 1-2: 0.001, 1-3: 0.04
as
{O1, C57, C58, C59, C60}
3.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C31(H31), C44(H44)
3.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C5(H5), C18(H18), C22(H22), C20(H20), C4(H4), C21(H21),
 C3(H3), C27(H27), C29(H29), C39(H39), C43(H43), C33(H33), C40(H40), C36(H36),
 C41(H41), C37(H37), C35(H35), C42(H42), C34(H34), C47(H47), C46(H46), C52(H52),
  C50(H50), C48(H48), C53(H53), C49(H49), C56(H56), C54(H54), C55(H55)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.25762(3) 0.73326(2) 0.12701(2) 0.02529(11) Uani 1 1 d . . . . .
Cl2 Cl 0.17076(6) 0.62476(3) 0.12431(2) 0.03955(16) Uani 1 1 d . . . . .
Cl3 Cl 0.79522(6) 0.64011(4) 0.32573(2) 0.04713(18) Uani 1 1 d . . . . .
Cl1 Cl 0.18149(6) 0.82469(4) 0.16892(2) 0.04176(17) Uani 1 1 d . . . . .
N2 N 0.46284(17) 0.73013(9) 0.13805(7) 0.0224(4) Uani 1 1 d . . . . .
N1 N 0.30416(16) 0.76968(9) 0.05380(7) 0.0221(4) Uani 1 1 d . . . . .
C14 C 0.5144(2) 0.75120(11) 0.09811(8) 0.0214(4) Uani 1 1 d . . . . .
C15 C 0.6443(2) 0.76170(12) 0.08503(8) 0.0238(5) Uani 1 1 d . . . . .
C16 C 0.7649(2) 0.75557(13) 0.11175(9) 0.0303(5) Uani 1 1 d . . . . .
H16 H 0.7755 0.7413 0.1462 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4246(2) 0.77153(11) 0.05060(8) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.5043(2) 0.79021(12) 0.00971(8) 0.0251(5) Uani 1 1 d . . . . .
C6 C 0.1687(2) 0.74074(15) -0.02613(9) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.2184(2) 0.79234(13) 0.00928(8) 0.0267(5) Uani 1 1 d . . . . .
C19 C 0.7376(2) 0.79912(14) 0.00581(9) 0.0326(5) Uani 1 1 d . . . . .
C24 C 0.6317(2) 0.78418(12) 0.03257(9) 0.0248(5) Uani 1 1 d . . . . .
C10 C 0.1951(2) 0.66127(15) -0.01798(10) 0.0372(6) Uani 1 1 d . . . . .
H10 H 0.2490 0.6558 0.0151 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8722(2) 0.77159(15) 0.08526(10) 0.0383(6) Uani 1 1 d . . . . .
H17 H 0.9537 0.7682 0.1031 0.046 Uiso 1 1 calc R . . . .
C5 C 0.0919(2) 0.76534(18) -0.07006(10) 0.0430(7) Uani 1 1 d . . . . .
H5 H 0.0584 0.7323 -0.0948 0.052 Uiso 1 1 calc R . . . .
C2 C 0.1885(2) 0.86558(14) 0.00430(9) 0.0330(5) Uani 1 1 d . . . . .
C18 C 0.8600(2) 0.79179(15) 0.03437(10) 0.0381(6) Uani 1 1 d . . . . .
H18 H 0.9330 0.8009 0.0183 0.046 Uiso 1 1 calc R . . . .
C22 C 0.4799(2) 0.81015(14) -0.04122(9) 0.0322(5) Uani 1 1 d . . . . .
H22 H 0.3964 0.8141 -0.0571 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7091(2) 0.81975(16) -0.04666(10) 0.0417(6) Uani 1 1 d . . . . .
H20 H 0.7755 0.8302 -0.0663 0.050 Uiso 1 1 calc R . . . .
C4 C 0.0651(2) 0.83694(19) -0.07745(10) 0.0485(8) Uani 1 1 d . . . . .
H4 H 0.0158 0.8522 -0.1074 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5848(2) 0.82445(16) -0.06882(10) 0.0416(6) Uani 1 1 d . . . . .
H21 H 0.5692 0.8376 -0.1035 0.050 Uiso 1 1 calc R . . . .
C7 C 0.2354(3) 0.92062(14) 0.04494(11) 0.0425(6) Uani 1 1 d . . . . .
H7 H 0.2797 0.8945 0.0744 0.051 Uiso 1 1 calc R . . . .
C12 C 0.0704(3) 0.61974(18) -0.01395(11) 0.0512(8) Uani 1 1 d . . . . .
H12A H 0.0268 0.6401 0.0131 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.0899 0.5702 -0.0063 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.0166 0.6230 -0.0462 0.077 Uiso 1 1 calc GR . . . .
C3 C 0.1114(2) 0.88619(17) -0.04045(10) 0.0436(7) Uani 1 1 d . . . . .
H3 H 0.0907 0.9345 -0.0454 0.052 Uiso 1 1 calc R . . . .
C11 C 0.2676(3) 0.62941(17) -0.06003(12) 0.0510(8) Uani 1 1 d . . . . .
H11A H 0.2161 0.6330 -0.0928 0.077 Uiso 1 1 calc GR . . . .
H11B H 0.2864 0.5798 -0.0524 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.3461 0.6553 -0.0614 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.3323(4) 0.97287(18) 0.02527(14) 0.0698(10) Uani 1 1 d . . . . .
H8A H 0.3989 0.9461 0.0116 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.3689 1.0024 0.0534 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.2897 1.0027 -0.0014 0.105 Uiso 1 1 calc GR . . . .
C9 C 0.1238(4) 0.9613(2) 0.06461(14) 0.0819(13) Uani 1 1 d . . . . .
H9A H 0.0840 0.9916 0.0376 0.123 Uiso 1 1 calc GR . . . .
H9B H 0.1552 0.9903 0.0939 0.123 Uiso 1 1 calc GR . . . .
H9C H 0.0622 0.9275 0.0747 0.123 Uiso 1 1 calc GR . . . .
C30 C 0.5750(2) 0.63564(12) 0.18992(8) 0.0256(5) Uani 1 1 d . . . . .
C26 C 0.5767(2) 0.75961(13) 0.22295(8) 0.0271(5) Uani 1 1 d . . . . .
C25 C 0.54255(19) 0.70819(12) 0.18423(8) 0.0237(4) Uani 1 1 d . . . . .
C27 C 0.6549(2) 0.73659(14) 0.26692(9) 0.0318(5) Uani 1 1 d . . . . .
H27 H 0.6803 0.7690 0.2933 0.038 Uiso 1 1 calc R . . . .
C29 C 0.6536(2) 0.61499(13) 0.23438(9) 0.0303(5) Uani 1 1 d . . . . .
H29 H 0.6785 0.5673 0.2392 0.036 Uiso 1 1 calc R . . . .
C28 C 0.6941(2) 0.66661(14) 0.27125(9) 0.0322(5) Uani 1 1 d . . . . .
C31 C 0.5296(2) 0.83642(13) 0.21658(9) 0.0312(5) Uani 1 1 d . . . . .
H31 H 0.4476 0.8338 0.1947 0.037 Uiso 1 1 calc R . . . .
C38 C 0.6172(3) 0.88091(13) 0.18655(9) 0.0353(6) Uani 1 1 d . . . . .
C32 C 0.5000(2) 0.87001(14) 0.26743(9) 0.0336(5) Uani 1 1 d . . . . .
C39 C 0.7489(3) 0.88330(16) 0.20028(11) 0.0434(6) Uani 1 1 d . . . . .
H39 H 0.7846 0.8574 0.2289 0.052 Uiso 1 1 calc R . . . .
C43 C 0.5670(3) 0.92062(15) 0.14383(10) 0.0448(7) Uani 1 1 d . . . . .
H43 H 0.4792 0.9203 0.1338 0.054 Uiso 1 1 calc R . . . .
C33 C 0.5434(3) 0.93700(19) 0.28425(12) 0.0564(8) Uani 1 1 d . . . . .
H33 H 0.6008 0.9619 0.2661 0.068 Uiso 1 1 calc R . . . .
C40 C 0.8280(3) 0.92345(18) 0.17211(12) 0.0547(8) Uani 1 1 d . . . . .
H40 H 0.9159 0.9244 0.1818 0.066 Uiso 1 1 calc R . . . .
C36 C 0.3765(3) 0.8662(2) 0.34019(12) 0.0592(8) Uani 1 1 d . . . . .
H36 H 0.3199 0.8418 0.3590 0.071 Uiso 1 1 calc R . . . .
C41 C 0.7763(4) 0.96168(18) 0.13001(13) 0.0601(9) Uani 1 1 d . . . . .
H41 H 0.8292 0.9883 0.1108 0.072 Uiso 1 1 calc R . . . .
C37 C 0.4163(3) 0.83506(18) 0.29620(12) 0.0529(8) Uani 1 1 d . . . . .
H37 H 0.3861 0.7897 0.2859 0.063 Uiso 1 1 calc R . . . .
C35 C 0.4205(3) 0.93297(17) 0.35596(10) 0.0494(7) Uani 1 1 d . . . . .
H35 H 0.3944 0.9539 0.3855 0.059 Uiso 1 1 calc R . . . .
C42 C 0.6471(4) 0.96088(17) 0.11600(12) 0.0594(9) Uani 1 1 d . . . . .
H42 H 0.6125 0.9875 0.0876 0.071 Uiso 1 1 calc R . . . .
C34 C 0.5011(4) 0.9675(2) 0.32847(13) 0.0644(9) Uani 1 1 d . . . . .
H34 H 0.5300 1.0130 0.3390 0.077 Uiso 1 1 calc R . . . .
C44 C 0.5236(2) 0.58132(12) 0.14866(8) 0.0268(5) Uani 1 1 d . . . . .
H44 H 0.4378 0.5982 0.1356 0.032 Uiso 1 1 calc R . . . .
C45 C 0.6004(2) 0.58194(12) 0.10226(9) 0.0271(5) Uani 1 1 d . . . . .
C47 C 0.6056(3) 0.58253(14) 0.00974(9) 0.0378(6) Uani 1 1 d . . . . .
H47 H 0.5624 0.5828 -0.0235 0.045 Uiso 1 1 calc R . . . .
C51 C 0.5052(2) 0.50708(13) 0.17075(9) 0.0312(5) Uani 1 1 d . . . . .
C46 C 0.5373(2) 0.58187(13) 0.05235(9) 0.0309(5) Uani 1 1 d . . . . .
H46 H 0.4483 0.5814 0.0475 0.037 Uiso 1 1 calc R . . . .
C52 C 0.5707(3) 0.44735(14) 0.15736(10) 0.0369(6) Uani 1 1 d . . . . .
H52 H 0.6323 0.4519 0.1345 0.044 Uiso 1 1 calc R . . . .
C50 C 0.7330(2) 0.58178(14) 0.10847(9) 0.0338(5) Uani 1 1 d . . . . .
H50 H 0.7763 0.5815 0.1417 0.041 Uiso 1 1 calc R . . . .
C48 C 0.7379(3) 0.58275(15) 0.01659(10) 0.0406(6) Uani 1 1 d . . . . .
H48 H 0.7836 0.5834 -0.0120 0.049 Uiso 1 1 calc R . . . .
C53 C 0.5460(3) 0.37971(15) 0.17760(11) 0.0452(7) Uani 1 1 d . . . . .
H53 H 0.5904 0.3396 0.1680 0.054 Uiso 1 1 calc R . . . .
C49 C 0.8024(2) 0.58197(15) 0.06612(10) 0.0394(6) Uani 1 1 d . . . . .
H49 H 0.8914 0.5816 0.0709 0.047 Uiso 1 1 calc R . . . .
C56 C 0.4136(3) 0.49836(16) 0.20496(12) 0.0464(7) Uani 1 1 d . . . . .
H56 H 0.3675 0.5381 0.2142 0.056 Uiso 1 1 calc R . . . .
C54 C 0.4563(3) 0.37276(16) 0.21163(11) 0.0484(7) Uani 1 1 d . . . . .
H54 H 0.4401 0.3280 0.2254 0.058 Uiso 1 1 calc R . . . .
C55 C 0.3900(3) 0.43231(17) 0.22541(13) 0.0555(8) Uani 1 1 d . . . . .
H55 H 0.3291 0.4278 0.2486 0.067 Uiso 1 1 calc R . . . .
O1 O 0.2351(4) 1.09804(18) 0.16155(14) 0.1263(13) Uani 1 1 d D . . . .
C57 C 0.3295(5) 1.0580(2) 0.18739(17) 0.0951(15) Uani 1 1 d D . . . .
H57A H 0.3944 1.0470 0.1648 0.114 Uiso 1 1 calc R . . . .
H57B H 0.2946 1.0130 0.1985 0.114 Uiso 1 1 calc R . . . .
C58 C 0.3854(5) 1.0979(3) 0.23167(16) 0.0990(15) Uani 1 1 d D . . . .
H58A H 0.4780 1.0990 0.2334 0.119 Uiso 1 1 calc R . . . .
H58B H 0.3609 1.0781 0.2636 0.119 Uiso 1 1 calc R . . . .
C59 C 0.3297(7) 1.1702(3) 0.2213(2) 0.150(3) Uani 1 1 d D . . . .
H59A H 0.3060 1.1911 0.2530 0.180 Uiso 1 1 calc R . . . .
H59B H 0.3916 1.2015 0.2076 0.180 Uiso 1 1 calc R . . . .
C60 C 0.2183(5) 1.1625(2) 0.18411(19) 0.0996(15) Uani 1 1 d D . . . .
H60A H 0.1407 1.1627 0.2011 0.120 Uiso 1 1 calc R . . . .
H60B H 0.2137 1.2009 0.1588 0.120 Uiso 1 1 calc R . . . .


_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 Cl2 2.2138(7) . ?
Fe1 Cl1 2.2179(7) . ?
Fe1 N2 2.1455(18) . ?
Fe1 N1 2.1290(18) . ?
Cl3 C28 1.745(2) . ?
N2 C14 1.286(3) . ?
N2 C25 1.444(3) . ?
N1 C13 1.279(3) . ?
N1 C1 1.448(3) . ?
C14 C15 1.458(3) . ?
C14 C13 1.516(3) . ?
C15 C16 1.380(3) . ?
C15 C24 1.419(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.418(3) . ?
C13 C23 1.467(3) . ?
C23 C24 1.409(3) . ?
C23 C22 1.372(3) . ?
C6 C1 1.391(3) . ?
C6 C10 1.515(4) . ?
C6 C5 1.399(4) . ?
C1 C2 1.401(4) . ?
C19 C24 1.405(3) . ?
C19 C18 1.418(3) . ?
C19 C20 1.417(3) . ?
C10 H10 0.9800 . ?
C10 C12 1.535(4) . ?
C10 C11 1.522(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.368(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.371(4) . ?
C2 C7 1.514(4) . ?
C2 C3 1.395(3) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.408(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(4) . ?
C21 H21 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.537(4) . ?
C7 C9 1.532(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 H3 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 C25 1.396(3) . ?
C30 C29 1.398(3) . ?
C30 C44 1.528(3) . ?
C26 C25 1.406(3) . ?
C26 C27 1.399(3) . ?
C26 C31 1.516(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.390(3) . ?
C31 H31 0.9800 . ?
C31 C38 1.519(4) . ?
C31 C32 1.526(3) . ?
C38 C39 1.392(4) . ?
C38 C43 1.388(4) . ?
C32 C33 1.381(4) . ?
C32 C37 1.380(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.390(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(4) . ?
C36 C35 1.373(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(5) . ?
C37 H37 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.334(5) . ?
C42 H42 0.9300 . ?
C34 H34 0.9300 . ?
C44 H44 0.9800 . ?
C44 C45 1.525(3) . ?
C44 C51 1.517(3) . ?
C45 C46 1.390(3) . ?
C45 C50 1.386(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.387(3) . ?
C47 C48 1.382(4) . ?
C51 C52 1.373(4) . ?
C51 C56 1.392(3) . ?
C46 H46 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.400(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.388(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(4) . ?
C49 H49 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.373(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(4) . ?
C55 H55 0.9300 . ?
O1 C57 1.358(4) . ?
O1 C60 1.355(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.440(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.479(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.439(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?

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
Cl2 Fe1 Cl1 123.01(3) . . ?
N2 Fe1 Cl2 112.63(5) . . ?
N2 Fe1 Cl1 111.60(5) . . ?
N1 Fe1 Cl2 113.41(5) . . ?
N1 Fe1 Cl1 109.09(5) . . ?
N1 Fe1 N2 78.44(7) . . ?
C14 N2 Fe1 113.12(14) . . ?
C14 N2 C25 120.00(18) . . ?
C25 N2 Fe1 126.88(13) . . ?
C13 N1 Fe1 113.29(14) . . ?
C13 N1 C1 118.21(18) . . ?
C1 N1 Fe1 128.49(13) . . ?
N2 C14 C15 136.1(2) . . ?
N2 C14 C13 117.01(19) . . ?
C15 C14 C13 106.88(18) . . ?
C16 C15 C14 134.7(2) . . ?
C16 C15 C24 119.3(2) . . ?
C24 C15 C14 105.97(18) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.3(2) . . ?
C17 C16 H16 120.9 . . ?
N1 C13 C14 118.08(19) . . ?
N1 C13 C23 134.7(2) . . ?
C23 C13 C14 107.23(17) . . ?
C24 C23 C13 105.58(18) . . ?
C22 C23 C13 134.7(2) . . ?
C22 C23 C24 119.7(2) . . ?
C1 C6 C10 122.1(2) . . ?
C1 C6 C5 117.0(3) . . ?
C5 C6 C10 120.9(2) . . ?
C6 C1 N1 118.8(2) . . ?
C6 C1 C2 123.1(2) . . ?
C2 C1 N1 118.0(2) . . ?
C24 C19 C18 116.4(2) . . ?
C24 C19 C20 115.9(2) . . ?
C20 C19 C18 127.7(2) . . ?
C23 C24 C15 114.26(19) . . ?
C19 C24 C15 122.7(2) . . ?
C19 C24 C23 123.0(2) . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C12 110.9(2) . . ?
C6 C10 C11 112.2(2) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.7(2) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 118.8 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C1 C2 C7 122.8(2) . . ?
C3 C2 C1 116.6(2) . . ?
C3 C2 C7 120.6(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C23 C22 H22 120.9 . . ?
C23 C22 C21 118.1(2) . . ?
C21 C22 H22 120.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C3 C4 H4 120.1 . . ?
C22 C21 H21 118.7 . . ?
C20 C21 C22 122.6(2) . . ?
C20 C21 H21 118.7 . . ?
C2 C7 H7 107.4 . . ?
C2 C7 C8 111.8(2) . . ?
C2 C7 C9 111.4(3) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 111.1(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C30 C29 117.9(2) . . ?
C25 C30 C44 120.16(19) . . ?
C29 C30 C44 121.9(2) . . ?
C25 C26 C31 120.63(19) . . ?
C27 C26 C25 117.2(2) . . ?
C27 C26 C31 122.2(2) . . ?
C30 C25 N2 118.26(19) . . ?
C30 C25 C26 122.9(2) . . ?
C26 C25 N2 118.7(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C27 C28 Cl3 119.15(19) . . ?
C27 C28 C29 122.4(2) . . ?
C29 C28 Cl3 118.45(19) . . ?
C26 C31 H31 105.8 . . ?
C26 C31 C38 111.14(19) . . ?
C26 C31 C32 112.8(2) . . ?
C38 C31 H31 105.8 . . ?
C38 C31 C32 114.6(2) . . ?
C32 C31 H31 105.8 . . ?
C39 C38 C31 122.0(2) . . ?
C43 C38 C31 120.2(2) . . ?
C43 C38 C39 117.8(3) . . ?
C33 C32 C31 123.5(2) . . ?
C37 C32 C31 118.8(2) . . ?
C37 C32 C33 117.5(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C43 H43 119.8 . . ?
C38 C43 C42 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C32 C37 C36 121.3(3) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 H35 120.4 . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.7 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C30 C44 H44 105.7 . . ?
C45 C44 C30 111.96(18) . . ?
C45 C44 H44 105.7 . . ?
C51 C44 C30 112.74(18) . . ?
C51 C44 H44 105.7 . . ?
C51 C44 C45 114.07(19) . . ?
C46 C45 C44 120.0(2) . . ?
C50 C45 C44 121.5(2) . . ?
C50 C45 C46 118.5(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.1(2) . . ?
C52 C51 C44 123.5(2) . . ?
C52 C51 C56 118.1(2) . . ?
C56 C51 C44 118.4(2) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C45 C50 H50 119.3 . . ?
C45 C50 C49 121.3(2) . . ?
C49 C50 H50 119.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.4(2) . . ?
C48 C49 H49 120.3 . . ?
C51 C56 H56 119.3 . . ?
C55 C56 C51 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C60 O1 C57 113.3(4) . . ?
O1 C57 H57A 109.9 . . ?
O1 C57 H57B 109.9 . . ?
O1 C57 C58 108.8(4) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C57 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C57 C58 C59 101.8(4) . . ?
H58A C58 H58B 109.3 . . ?
C59 C58 H58A 111.4 . . ?
C59 C58 H58B 111.4 . . ?
C58 C59 H59A 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 C58 108.0(4) . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
O1 C60 C59 104.0(4) . . ?
O1 C60 H60A 110.9 . . ?
O1 C60 H60B 110.9 . . ?
C59 C60 H60A 110.9 . . ?
C59 C60 H60B 110.9 . . ?
H60A C60 H60B 109.0 . . ?

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 N2 C14 C15 177.8(2) . . . . ?
Fe1 N2 C14 C13 -2.1(2) . . . . ?
Fe1 N2 C25 C30 88.9(2) . . . . ?
Fe1 N2 C25 C26 -86.8(2) . . . . ?
Fe1 N1 C13 C14 -2.3(2) . . . . ?
Fe1 N1 C13 C23 178.3(2) . . . . ?
Fe1 N1 C1 C6 -87.1(2) . . . . ?
Fe1 N1 C1 C2 92.3(2) . . . . ?
N2 C14 C15 C16 -3.1(5) . . . . ?
N2 C14 C15 C24 178.1(2) . . . . ?
N2 C14 C13 N1 3.1(3) . . . . ?
N2 C14 C13 C23 -177.32(19) . . . . ?
N1 C13 C23 C24 177.1(2) . . . . ?
N1 C13 C23 C22 -3.0(5) . . . . ?
N1 C1 C2 C7 -3.9(3) . . . . ?
N1 C1 C2 C3 176.5(2) . . . . ?
C14 N2 C25 C30 -91.8(2) . . . . ?
C14 N2 C25 C26 92.6(2) . . . . ?
C14 C15 C16 C17 -179.2(2) . . . . ?
C14 C15 C24 C23 0.6(3) . . . . ?
C14 C15 C24 C19 -179.4(2) . . . . ?
C14 C13 C23 C24 -2.3(2) . . . . ?
C14 C13 C23 C22 177.5(3) . . . . ?
C15 C14 C13 N1 -176.86(19) . . . . ?
C15 C14 C13 C23 2.7(2) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C15 C24 C23 -178.5(2) . . . . ?
C16 C15 C24 C19 1.5(3) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C13 N1 C1 C6 93.6(3) . . . . ?
C13 N1 C1 C2 -87.0(2) . . . . ?
C13 C14 C15 C16 176.8(2) . . . . ?
C13 C14 C15 C24 -2.0(2) . . . . ?
C13 C23 C24 C15 1.2(3) . . . . ?
C13 C23 C24 C19 -178.8(2) . . . . ?
C13 C23 C22 C21 179.7(3) . . . . ?
C23 C22 C21 C20 -0.5(4) . . . . ?
C6 C1 C2 C7 175.5(2) . . . . ?
C6 C1 C2 C3 -4.1(3) . . . . ?
C6 C5 C4 C3 -1.7(4) . . . . ?
C1 N1 C13 C14 177.11(18) . . . . ?
C1 N1 C13 C23 -2.3(4) . . . . ?
C1 C6 C10 C12 118.1(2) . . . . ?
C1 C6 C10 C11 -117.5(3) . . . . ?
C1 C6 C5 C4 -1.1(4) . . . . ?
C1 C2 C7 C8 112.2(3) . . . . ?
C1 C2 C7 C9 -122.8(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C24 C15 C16 C17 -0.5(3) . . . . ?
C24 C23 C22 C21 -0.5(4) . . . . ?
C24 C19 C18 C17 -0.3(4) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C10 C6 C1 N1 3.7(3) . . . . ?
C10 C6 C1 C2 -175.7(2) . . . . ?
C10 C6 C5 C4 178.7(2) . . . . ?
C5 C6 C1 N1 -176.5(2) . . . . ?
C5 C6 C1 C2 4.1(3) . . . . ?
C5 C6 C10 C12 -61.7(3) . . . . ?
C5 C6 C10 C11 62.7(3) . . . . ?
C5 C4 C3 C2 1.7(4) . . . . ?
C18 C19 C24 C15 -1.1(4) . . . . ?
C18 C19 C24 C23 178.9(2) . . . . ?
C18 C19 C20 C21 -179.9(3) . . . . ?
C22 C23 C24 C15 -178.7(2) . . . . ?
C22 C23 C24 C19 1.3(4) . . . . ?
C20 C19 C24 C15 178.9(2) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
C20 C19 C18 C17 179.7(3) . . . . ?
C7 C2 C3 C4 -178.5(2) . . . . ?
C3 C2 C7 C8 -68.2(3) . . . . ?
C3 C2 C7 C9 56.8(3) . . . . ?
C30 C29 C28 Cl3 -178.50(17) . . . . ?
C30 C29 C28 C27 3.2(4) . . . . ?
C30 C44 C45 C46 -134.6(2) . . . . ?
C30 C44 C45 C50 46.2(3) . . . . ?
C30 C44 C51 C52 -117.3(3) . . . . ?
C30 C44 C51 C56 65.2(3) . . . . ?
C26 C27 C28 Cl3 178.21(18) . . . . ?
C26 C27 C28 C29 -3.5(4) . . . . ?
C26 C31 C38 C39 -51.5(3) . . . . ?
C26 C31 C38 C43 128.2(2) . . . . ?
C26 C31 C32 C33 131.6(3) . . . . ?
C26 C31 C32 C37 -54.4(3) . . . . ?
C25 N2 C14 C15 -1.6(4) . . . . ?
C25 N2 C14 C13 178.43(18) . . . . ?
C25 C30 C29 C28 1.2(3) . . . . ?
C25 C30 C44 C45 80.4(2) . . . . ?
C25 C30 C44 C51 -149.4(2) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C25 C26 C31 C38 -85.7(3) . . . . ?
C25 C26 C31 C32 144.0(2) . . . . ?
C27 C26 C25 N2 -179.45(19) . . . . ?
C27 C26 C25 C30 5.1(3) . . . . ?
C27 C26 C31 C38 94.4(3) . . . . ?
C27 C26 C31 C32 -36.0(3) . . . . ?
C29 C30 C25 N2 179.14(19) . . . . ?
C29 C30 C25 C26 -5.4(3) . . . . ?
C29 C30 C44 C45 -100.4(2) . . . . ?
C29 C30 C44 C51 29.8(3) . . . . ?
C31 C26 C25 N2 0.6(3) . . . . ?
C31 C26 C25 C30 -174.9(2) . . . . ?
C31 C26 C27 C28 179.3(2) . . . . ?
C31 C38 C39 C40 179.2(3) . . . . ?
C31 C38 C43 C42 -179.4(2) . . . . ?
C31 C32 C33 C34 173.1(3) . . . . ?
C31 C32 C37 C36 -173.9(3) . . . . ?
C38 C31 C32 C33 3.0(4) . . . . ?
C38 C31 C32 C37 177.0(2) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C38 C43 C42 C41 0.4(5) . . . . ?
C32 C31 C38 C39 77.9(3) . . . . ?
C32 C31 C38 C43 -102.4(3) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C39 C38 C43 C42 0.3(4) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C43 C38 C39 C40 -0.5(4) . . . . ?
C33 C32 C37 C36 0.5(5) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C36 C35 C34 C33 -0.8(5) . . . . ?
C37 C32 C33 C34 -0.9(5) . . . . ?
C37 C36 C35 C34 0.3(5) . . . . ?
C35 C36 C37 C32 -0.2(5) . . . . ?
C44 C30 C25 N2 -1.6(3) . . . . ?
C44 C30 C25 C26 173.9(2) . . . . ?
C44 C30 C29 C28 -178.1(2) . . . . ?
C44 C45 C46 C47 179.9(2) . . . . ?
C44 C45 C50 C49 179.7(2) . . . . ?
C44 C51 C52 C53 -177.5(2) . . . . ?
C44 C51 C56 C55 178.4(3) . . . . ?
C45 C44 C51 C52 11.9(3) . . . . ?
C45 C44 C51 C56 -165.6(2) . . . . ?
C45 C50 C49 C48 0.4(4) . . . . ?
C47 C48 C49 C50 -0.7(4) . . . . ?
C51 C44 C45 C46 95.9(3) . . . . ?
C51 C44 C45 C50 -83.4(3) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C51 C56 C55 C54 -0.9(5) . . . . ?
C46 C45 C50 C49 0.4(4) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C52 C51 C56 C55 0.8(4) . . . . ?
C52 C53 C54 C55 0.6(5) . . . . ?
C50 C45 C46 C47 -0.8(4) . . . . ?
C48 C47 C46 C45 0.5(4) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
O1 C57 C58 C59 -11.3(6) . . . . ?
C57 O1 C60 C59 13.0(7) . . . . ?
C57 C58 C59 C60 19.1(6) . . . . ?
C58 C59 C60 O1 -19.9(6) . . . . ?
C60 O1 C57 C58 -0.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.070
_oxdiff_exptl_absorpt_empirical_full_min 0.678
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
