# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_vg180bot_a
_database_code_depnum_ccdc_archive 'CCDC 1944600'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C39 H23 Cl Fe2 N15 O16), 4(Cl O4), 3(C3 H6 O), 2(O)'
_chemical_formula_sum            'C87 H74 Cl6 Fe4 N30 O53'
_chemical_formula_weight         2823.86
_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      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                   14.6268(6)
_cell_length_b                   15.0615(6)
_cell_length_c                   15.2862(6)
_cell_angle_alpha                96.056(3)
_cell_angle_beta                 112.125(4)
_cell_angle_gamma                104.778(4)
_cell_volume                     2939.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6069
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      24.5180
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43662
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   7.00   1.00   22.50    --  -14.89 -57.00  30.00   91
  2  ω    -84.00   7.00   1.00   22.50    --  -14.89 -57.00-180.00   91
  3  ω    -79.00  -2.00   1.00   22.50    --  -14.89 -62.00 130.29   77
  4  ω    -83.00   3.00   1.00   22.50    --  -14.89 -68.00 -50.01   86
  5  ω    -53.00  37.00   1.00   22.50    --   15.67 -58.00-129.86   90
  6  ω    -53.00  38.00   1.00   22.50    --   15.67 -68.00  84.68   91
  7  ω    -53.00  37.00   1.00   22.50    --   15.67 -57.00 -60.00   90
  8  ω    -32.00  37.00   1.00   22.50    --   15.67 -57.00   0.00   69
  9  ω    -48.00  40.00   1.00   22.50    --   15.67 -67.00 153.65   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0396090000
_diffrn_orient_matrix_UB_12      0.0070640000
_diffrn_orient_matrix_UB_13      -0.0170541000
_diffrn_orient_matrix_UB_21      -0.0120221000
_diffrn_orient_matrix_UB_22      -0.0494845000
_diffrn_orient_matrix_UB_23      -0.0138845000
_diffrn_orient_matrix_UB_31      -0.0366001000
_diffrn_orient_matrix_UB_32      -0.0002511000
_diffrn_orient_matrix_UB_33      -0.0464673000
_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'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6106
_reflns_number_total             12366
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         1.284
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      1.029
_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)+(0.1412P)²+1.6213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.3061
_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, All O(H) groups
2. Restrained distances
 O25-C41
 1.2 with sigma of 0.02
 O26A-C44
 1.2 with sigma of 0.02
 O26B-C44
 1.2 with sigma of 0.02
 C42-C41 \\sim C41-C40
 with sigma of 0.02
3. Restrained planarity
 O25, C40, C41, C42
 with sigma of 0.1
4. Others
 Fixed Sof: O18A(0.5) O18B(0.5) O19A(0.5) O19B(0.5) O20A(0.5) O20B(0.5)
 O22A(0.5) O22B(0.5) O23A(0.5) O23B(0.5) O24A(0.5) O24B(0.5) O25(0.5) O26A(0.5)
 O26B(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) H42C(0.5) C45A(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C45B(0.5)
 H45D(0.5) H45E(0.5) H45F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C14(H14), C16(H16),
  C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C27(H27), C29(H29),
 C31(H31), C32(H32), C33(H33), C35(H35), C37(H37)
5.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45A(H45A,H45B,
 H45C), C45B(H45D,H45E,H45F)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_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 0.57417(7) 0.20335(7) 0.32985(6) 0.0308(3) Uani 1 1 d . . . . .
Fe2 Fe 0.65139(8) 0.32454(8) 0.85161(7) 0.0426(3) Uani 1 1 d . . . . .
Cl1 Cl 0.30432(17) 0.18298(14) -0.04026(15) 0.0543(5) Uani 1 1 d . . . . .
Cl2 Cl 0.29224(19) 0.23740(16) 0.46644(15) 0.0631(6) Uani 1 1 d . . . . .
Cl3 Cl 0.77040(16) 0.42683(18) 0.72073(15) 0.0628(6) Uani 1 1 d . . . . .
O1 O 0.1207(4) -0.0226(4) 0.0646(5) 0.0667(17) Uani 1 1 d . . . . .
H1 H 0.085088 -0.058972 0.084492 0.100 Uiso 1 1 calc GR . . . .
O2 O 0.0599(4) 0.0985(4) 0.0784(4) 0.0582(15) Uani 1 1 d . . . . .
O3 O 1.0470(5) 0.4127(8) 0.6120(6) 0.130(4) Uani 1 1 d . . . . .
O4 O 1.0129(5) 0.5464(8) 0.6326(6) 0.133(4) Uani 1 1 d . . . . .
H4 H 1.076040 0.568314 0.664838 0.200 Uiso 1 1 calc GR . . . .
O5 O 0.6152(5) 0.0986(4) -0.0870(3) 0.0598(15) Uani 1 1 d . . . . .
O6 O 0.5969(4) 0.2421(4) -0.0620(3) 0.0442(12) Uani 1 1 d . . . . .
O7 O 0.6344(5) 0.1031(4) 0.7592(4) 0.0667(18) Uani 1 1 d . . . . .
O8 O 0.5832(4) 0.2279(4) 0.7298(3) 0.0468(13) Uani 1 1 d . . . . .
O9 O 0.3254(5) 0.5764(5) 0.8080(6) 0.093(2) Uani 1 1 d . . . . .
O10 O 0.2470(4) 0.4374(5) 0.7026(4) 0.0668(17) Uani 1 1 d . . . . .
O11 O 1.0496(4) 0.2211(4) 0.9367(4) 0.0643(16) Uani 1 1 d . . . . .
O12 O 1.1516(5) 0.3320(4) 1.0767(4) 0.0661(16) Uani 1 1 d . . . . .
O13 O 0.1980(5) 0.1504(5) -0.0583(5) 0.097(2) Uani 1 1 d . . . . .
O14 O 0.3438(5) 0.1056(4) -0.0271(4) 0.0658(16) Uani 1 1 d . . . . .
O15 O 0.3579(4) 0.2563(4) 0.0469(4) 0.0620(15) Uani 1 1 d . . . . .
O16 O 0.3137(8) 0.2165(5) -0.1188(6) 0.118(3) Uani 1 1 d . . . . .
O17 O 0.2473(5) 0.2944(5) 0.4104(4) 0.085(2) Uani 1 1 d . . . . .
O18A O 0.3658(15) 0.2750(12) 0.5597(10) 0.075(5) Uani 0.5 1 d . . P A 1
O18B O 0.4029(10) 0.3016(9) 0.4868(12) 0.084(4) Uani 0.5 1 d . . P A 2
O19A O 0.1979(13) 0.1751(12) 0.4784(14) 0.105(5) Uani 0.5 1 d . . P A 1
O19B O 0.2978(16) 0.2462(13) 0.5582(12) 0.077(5) Uani 0.5 1 d . . P A 2
O20A O 0.319(2) 0.167(2) 0.415(2) 0.076(8) Uani 0.5 1 d . . P A 1
O20B O 0.290(3) 0.155(2) 0.4221(16) 0.103(12) Uani 0.5 1 d . . P A 2
O21 O 0.7103(5) 0.4283(4) 0.7766(4) 0.0756(19) Uani 1 1 d . . . . .
O22A O 0.7255(16) 0.3599(12) 0.6378(13) 0.104(8) Uani 0.5 1 d . . P B 1
O22B O 0.6956(10) 0.4130(11) 0.6259(10) 0.062(4) Uani 0.5 1 d . . P B 2
O23A O 0.8592(9) 0.4233(9) 0.7868(11) 0.074(4) Uani 0.5 1 d . . P B 1
O23B O 0.7975(11) 0.3339(12) 0.7196(10) 0.086(5) Uani 0.5 1 d . . P B 2
O24A O 0.7889(12) 0.5246(9) 0.7012(10) 0.073(4) Uani 0.5 1 d . . P B 1
O24B O 0.8631(11) 0.4919(12) 0.7357(9) 0.100(6) Uani 0.5 1 d . . P B 2
O25 O 0.8627(12) 0.1288(9) 0.5398(12) 0.118(7) Uani 0.5 1 d D . P . .
O26A O 0.8375(15) 0.187(2) 0.250(3) 0.097(14) Uani 0.5 1 d D . P C 2
O26B O 0.841(3) 0.189(4) 0.260(3) 0.129(18) Uiso 0.5 1 d D . P C 1
N1 N 0.5736(4) 0.1579(4) 0.4575(4) 0.0345(13) Uani 1 1 d . . . . .
N2 N 0.6093(4) 0.0830(4) 0.4742(3) 0.0325(13) Uani 1 1 d . . . . .
N3 N 0.6138(4) 0.0784(4) 0.3271(3) 0.0301(12) Uani 1 1 d . . . . .
N4 N 0.6108(4) 0.0922(4) 0.1802(4) 0.0334(13) Uani 1 1 d . . . . .
N5 N 0.5873(4) 0.1736(4) 0.1959(4) 0.0331(13) Uani 1 1 d . . . . .
N6 N 0.7236(4) 0.3128(5) 0.4164(4) 0.0474(16) Uani 1 1 d . . . . .
N7 N 0.7141(4) 0.3991(5) 0.4390(4) 0.0471(16) Uani 1 1 d . . . . .
N8 N 0.5406(4) 0.3299(4) 0.3488(4) 0.0376(14) Uani 1 1 d . . . . .
N9 N 0.3716(4) 0.2419(4) 0.2584(4) 0.0336(13) Uani 1 1 d . . . . .
N10 N 0.4095(4) 0.1668(4) 0.2555(4) 0.0401(14) Uani 1 1 d . . . . .
N11 N 0.5386(5) 0.3984(4) 0.8426(4) 0.0457(15) Uani 1 1 d . . . . .
N12 N 0.5785(5) 0.4818(4) 0.9115(4) 0.0449(15) Uani 1 1 d . . . . .
N13 N 0.7290(4) 0.4441(4) 0.9720(4) 0.0400(14) Uani 1 1 d . . . . .
N14 N 0.8713(5) 0.3932(4) 1.0124(4) 0.0460(15) Uani 1 1 d . . . . .
N15 N 0.8084(5) 0.3182(5) 0.9355(4) 0.0456(15) Uani 1 1 d . . . . .
C1 C 0.5651(5) 0.1894(5) 0.5372(4) 0.0364(16) Uani 1 1 d . . . . .
H1A H 0.542298 0.240436 0.546411 0.044 Uiso 1 1 calc R . . . .
C2 C 0.5950(6) 0.1359(5) 0.6059(5) 0.0409(17) Uani 1 1 d . . . . .
C3 C 0.6226(6) 0.0683(5) 0.5634(5) 0.0405(17) Uani 1 1 d . . . . .
H3 H 0.645880 0.021527 0.590637 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6267(6) 0.0357(5) 0.4004(5) 0.0381(16) Uani 1 1 d . . . . .
C5 C 0.6533(6) -0.0444(5) 0.4031(5) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.663292 -0.071369 0.456553 0.062 Uiso 1 1 calc R . . . .
C6 C 0.6652(6) -0.0851(5) 0.3232(5) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.682598 -0.140349 0.321923 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6505(6) -0.0415(5) 0.2463(5) 0.0407(17) Uani 1 1 d . . . . .
H7 H 0.656310 -0.067382 0.191374 0.049 Uiso 1 1 calc R . . . .
C8 C 0.6275(6) 0.0396(5) 0.2524(5) 0.0379(16) Uani 1 1 d . . . . .
C9 C 0.6170(6) 0.0774(5) 0.0936(5) 0.0439(18) Uani 1 1 d . . . . .
H9 H 0.630977 0.026668 0.067332 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5987(5) 0.1509(4) 0.0524(4) 0.0310(15) Uani 1 1 d . . . . .
C11 C 0.5793(5) 0.2082(5) 0.1181(5) 0.0378(16) Uani 1 1 d . . . . .
H11 H 0.563023 0.263173 0.108076 0.045 Uiso 1 1 calc R . . . .
C12 C 0.6052(6) 0.1566(6) 0.7061(5) 0.0439(18) Uani 1 1 d . . . . .
C13 C 0.6026(6) 0.1663(6) -0.0379(5) 0.0432(18) Uani 1 1 d . . . . .
C14 C 0.8245(6) 0.3264(8) 0.4694(6) 0.063(3) Uani 1 1 d . . . . .
H14 H 0.856014 0.279950 0.469943 0.075 Uiso 1 1 calc R . . . .
C15 C 0.8760(6) 0.4174(7) 0.5230(6) 0.060(2) Uani 1 1 d . . . . .
C16 C 0.8065(6) 0.4626(6) 0.5043(5) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.818400 0.525204 0.530589 0.061 Uiso 1 1 calc R . . . .
C17 C 0.6171(5) 0.4129(6) 0.4033(5) 0.0445(19) Uani 1 1 d . . . . .
C18 C 0.5967(6) 0.4940(6) 0.4197(5) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.649687 0.549121 0.458659 0.061 Uiso 1 1 calc R . . . .
C19 C 0.4948(6) 0.4921(6) 0.3767(6) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.479117 0.547608 0.384986 0.066 Uiso 1 1 calc R . . . .
C20 C 0.4160(6) 0.4105(5) 0.3221(5) 0.0469(19) Uani 1 1 d . . . . .
H20 H 0.347031 0.409275 0.294532 0.056 Uiso 1 1 calc R . . . .
C21 C 0.4421(5) 0.3321(5) 0.3098(4) 0.0342(16) Uani 1 1 d . . . . .
C22 C 0.2689(5) 0.2144(5) 0.2069(5) 0.0431(18) Uani 1 1 d . . . . .
H22 H 0.226539 0.252335 0.199061 0.052 Uiso 1 1 calc R . . . .
C23 C 0.2373(5) 0.1207(5) 0.1678(5) 0.0426(18) Uani 1 1 d . . . . .
C24 C 0.3264(6) 0.0948(5) 0.2010(5) 0.0473(19) Uani 1 1 d . . . . .
H24 H 0.327404 0.033617 0.186346 0.057 Uiso 1 1 calc R . . . .
C25 C 0.9891(7) 0.4600(10) 0.5944(7) 0.074(3) Uani 1 1 d . . . . .
C26 C 0.1312(6) 0.0640(6) 0.1002(6) 0.058(2) Uani 1 1 d . . . . .
C27 C 0.4434(5) 0.3939(6) 0.7866(5) 0.0466(19) Uani 1 1 d . . . . .
H27 H 0.397310 0.344180 0.734320 0.056 Uiso 1 1 calc R . . . .
C28 C 0.4198(6) 0.4740(5) 0.8156(6) 0.0471(19) Uani 1 1 d . . . . .
C29 C 0.5088(6) 0.5275(5) 0.8959(6) 0.049(2) Uani 1 1 d . . . . .
H29 H 0.518569 0.585267 0.932593 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6816(6) 0.5055(5) 0.9847(5) 0.0413(17) Uani 1 1 d . . . . .
C31 C 0.7275(6) 0.5825(5) 1.0601(5) 0.0490(19) Uani 1 1 d . . . . .
H31 H 0.692012 0.624103 1.066966 0.059 Uiso 1 1 calc R . . . .
C32 C 0.8272(6) 0.5965(6) 1.1254(6) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.859737 0.647987 1.177926 0.064 Uiso 1 1 calc R . . . .
C33 C 0.8814(6) 0.5345(6) 1.1146(6) 0.051(2) Uani 1 1 d . . . . .
H33 H 0.949527 0.543229 1.157679 0.061 Uiso 1 1 calc R . . . .
C34 C 0.8263(6) 0.4600(5) 1.0356(5) 0.0448(18) Uani 1 1 d . . . . .
C35 C 0.9690(6) 0.3924(6) 1.0496(6) 0.053(2) Uani 1 1 d . . . . .
H35 H 1.024361 0.436187 1.102366 0.063 Uiso 1 1 calc R . . . .
C36 C 0.9740(6) 0.3166(6) 0.9972(6) 0.052(2) Uani 1 1 d . . . . .
C37 C 0.8713(6) 0.2719(5) 0.9262(5) 0.0465(19) Uani 1 1 d . . . . .
H37 H 0.850595 0.217433 0.879294 0.056 Uiso 1 1 calc R . . . .
C38 C 0.3234(7) 0.4977(6) 0.7712(6) 0.056(2) Uani 1 1 d . . . . .
C39 C 1.0662(7) 0.2904(6) 1.0077(6) 0.059(2) Uani 1 1 d . . . . .
C40 C 0.9004(19) 0.085(2) 0.7040(15) 0.145(13) Uani 0.5 1 d D . P . .
H40A H 0.857683 0.020144 0.679471 0.218 Uiso 0.5 1 calc GR . P . .
H40B H 0.865398 0.120326 0.728235 0.218 Uiso 0.5 1 calc GR . P . .
H40C H 0.965581 0.089760 0.755479 0.218 Uiso 0.5 1 calc GR . P . .
C41 C 0.9224(19) 0.1288(13) 0.6145(17) 0.169(16) Uani 0.5 1 d D . P . .
C42 C 1.048(2) 0.1623(17) 0.632(2) 0.173(17) Uani 0.5 1 d D . P . .
H42A H 1.056114 0.197505 0.584649 0.259 Uiso 0.5 1 calc GR . P . .
H42B H 1.069082 0.107560 0.624362 0.259 Uiso 0.5 1 calc GR . P . .
H42C H 1.090909 0.201063 0.695655 0.259 Uiso 0.5 1 calc GR . P . .
C43 C 1.0008(10) 0.2375(11) 0.2344(10) 0.124(5) Uani 1 1 d . . . . .
H43A H 0.972061 0.265692 0.181355 0.187 Uiso 1 1 calc GR . . . .
H43B H 1.043034 0.203589 0.220653 0.187 Uiso 1 1 calc GR . . . .
H43C H 1.042903 0.285856 0.292516 0.187 Uiso 1 1 calc GR . . . .
C44 C 0.9118(10) 0.1691(10) 0.2483(14) 0.160(8) Uani 1 1 d D . . . .
C45A C 0.937(2) 0.092(2) 0.314(2) 0.135(10) Uiso 0.5 1 d . . P C 1
H45A H 0.931108 0.108727 0.373720 0.202 Uiso 0.5 1 calc GR . P C 1
H45B H 1.006238 0.090394 0.328219 0.202 Uiso 0.5 1 calc GR . P C 1
H45C H 0.887907 0.030263 0.279107 0.202 Uiso 0.5 1 calc GR . P C 1
C45B C 0.9250(19) 0.0711(18) 0.2332(18) 0.101(7) Uiso 0.5 1 d . . P C 2
H45D H 0.902507 0.035668 0.274128 0.152 Uiso 0.5 1 calc GR . P C 2
H45E H 0.996955 0.078260 0.249321 0.152 Uiso 0.5 1 calc GR . P C 2
H45F H 0.883701 0.038437 0.166627 0.152 Uiso 0.5 1 calc GR . P C 2
O27 O 0.8249(5) 0.3559(5) 0.2163(5) 0.084(2) Uani 1 1 d . . . . .


_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 N1 2.137(5) . ?
Fe1 N3 2.106(5) . ?
Fe1 N5 2.140(5) . ?
Fe1 N6 2.184(6) . ?
Fe1 N8 2.104(6) . ?
Fe1 N10 2.128(5) . ?
Fe2 O6 2.134(5) 1_556 ?
Fe2 O8 1.967(5) . ?
Fe2 O21 2.221(6) . ?
Fe2 N11 2.185(6) . ?
Fe2 N13 2.146(6) . ?
Fe2 N15 2.202(6) . ?
Cl1 O13 1.412(7) . ?
Cl1 O14 1.427(6) . ?
Cl1 O15 1.439(5) . ?
Cl1 O16 1.390(7) . ?
Cl2 O17 1.386(6) . ?
Cl2 O18A 1.368(14) . ?
Cl2 O18B 1.553(14) . ?
Cl2 O19A 1.543(14) . ?
Cl2 O19B 1.365(15) . ?
Cl2 O20A 1.46(2) . ?
Cl2 O20B 1.33(3) . ?
Cl3 O21 1.441(6) . ?
Cl3 O22A 1.350(14) . ?
Cl3 O22B 1.402(13) . ?
Cl3 O23A 1.329(11) . ?
Cl3 O23B 1.548(15) . ?
Cl3 O24A 1.510(11) . ?
Cl3 O24B 1.376(12) . ?
O1 C26 1.306(10) . ?
O2 C26 1.232(9) . ?
O3 C25 1.214(13) . ?
O4 C25 1.269(14) . ?
O5 C13 1.295(9) . ?
O6 C13 1.250(8) . ?
O7 C12 1.243(8) . ?
O8 C12 1.252(8) . ?
O9 C38 1.244(9) . ?
O10 C38 1.253(10) . ?
O11 C39 1.325(9) . ?
O12 C39 1.239(9) . ?
O25 C41 1.147(18) . ?
O26A C44 1.196(17) . ?
O26B C44 1.221(18) . ?
N1 N2 1.369(7) . ?
N1 C1 1.321(8) . ?
N2 C3 1.354(8) . ?
N2 C4 1.408(8) . ?
N3 C4 1.327(8) . ?
N3 C8 1.333(8) . ?
N4 N5 1.375(7) . ?
N4 C8 1.409(8) . ?
N4 C9 1.360(8) . ?
N5 C11 1.326(8) . ?
N6 N7 1.365(9) . ?
N6 C14 1.337(9) . ?
N7 C16 1.364(9) . ?
N7 C17 1.395(9) . ?
N8 C17 1.368(9) . ?
N8 C21 1.347(8) . ?
N9 N10 1.384(8) . ?
N9 C21 1.406(8) . ?
N9 C22 1.331(8) . ?
N10 C24 1.312(9) . ?
N11 N12 1.382(8) . ?
N11 C27 1.311(8) . ?
N12 C29 1.334(9) . ?
N12 C30 1.423(9) . ?
N13 C30 1.328(9) . ?
N13 C34 1.328(9) . ?
N14 N15 1.371(8) . ?
N14 C34 1.419(9) . ?
N14 C35 1.327(9) . ?
N15 C37 1.325(8) . ?
C1 C2 1.399(9) . ?
C2 C3 1.374(9) . ?
C2 C12 1.473(9) . ?
C4 C5 1.359(9) . ?
C5 C6 1.398(10) . ?
C6 C7 1.381(9) . ?
C7 C8 1.349(9) . ?
C9 C10 1.365(9) . ?
C10 C11 1.411(9) . ?
C10 C13 1.442(9) . ?
C14 C15 1.374(12) . ?
C15 C16 1.325(11) . ?
C15 C25 1.513(12) . ?
C17 C18 1.348(10) . ?
C18 C19 1.375(10) . ?
C19 C20 1.368(10) . ?
C20 C21 1.347(9) . ?
C22 C23 1.357(10) . ?
C23 C24 1.383(10) . ?
C23 C26 1.461(10) . ?
C27 C28 1.410(10) . ?
C28 C29 1.380(10) . ?
C28 C38 1.471(10) . ?
C30 C31 1.364(10) . ?
C31 C32 1.368(10) . ?
C32 C33 1.404(10) . ?
C33 C34 1.373(10) . ?
C35 C36 1.358(11) . ?
C36 C37 1.411(10) . ?
C36 C39 1.458(11) . ?
C40 C41 1.68(2) . ?
C41 C42 1.69(2) . ?
C43 C44 1.54(2) . ?
C44 C45A 1.64(3) . ?
C44 C45B 1.54(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 147.6(2) . . ?
N1 Fe1 N6 90.3(2) . . ?
N3 Fe1 N1 73.82(19) . . ?
N3 Fe1 N5 73.99(19) . . ?
N3 Fe1 N6 103.5(2) . . ?
N3 Fe1 N10 108.3(2) . . ?
N5 Fe1 N6 100.5(2) . . ?
N8 Fe1 N1 100.6(2) . . ?
N8 Fe1 N3 173.86(19) . . ?
N8 Fe1 N5 111.7(2) . . ?
N8 Fe1 N6 73.7(2) . . ?
N8 Fe1 N10 74.4(2) . . ?
N10 Fe1 N1 95.6(2) . . ?
N10 Fe1 N5 91.1(2) . . ?
N10 Fe1 N6 148.1(2) . . ?
O6 Fe2 O21 171.7(2) 1_556 . ?
O6 Fe2 N11 89.2(2) 1_556 . ?
O6 Fe2 N13 90.1(2) 1_556 . ?
O6 Fe2 N15 88.6(2) 1_556 . ?
O8 Fe2 O6 97.8(2) . 1_556 ?
O8 Fe2 O21 89.7(2) . . ?
O8 Fe2 N11 104.3(2) . . ?
O8 Fe2 N13 171.8(2) . . ?
O8 Fe2 N15 109.4(2) . . ?
N11 Fe2 O21 85.5(2) . . ?
N11 Fe2 N15 146.2(2) . . ?
N13 Fe2 O21 82.3(2) . . ?
N13 Fe2 N11 73.6(2) . . ?
N13 Fe2 N15 72.8(2) . . ?
N15 Fe2 O21 92.1(2) . . ?
O13 Cl1 O14 107.8(4) . . ?
O13 Cl1 O15 108.1(4) . . ?
O14 Cl1 O15 110.0(3) . . ?
O16 Cl1 O13 109.3(5) . . ?
O16 Cl1 O14 110.5(4) . . ?
O16 Cl1 O15 111.1(4) . . ?
O17 Cl2 O18B 90.9(6) . . ?
O17 Cl2 O19A 101.1(7) . . ?
O17 Cl2 O20A 114.7(10) . . ?
O18A Cl2 O17 120.4(8) . . ?
O18A Cl2 O19A 103.7(11) . . ?
O18A Cl2 O20A 112.0(14) . . ?
O19B Cl2 O17 117.7(8) . . ?
O19B Cl2 O18B 100.6(10) . . ?
O20A Cl2 O19A 101.5(14) . . ?
O20B Cl2 O17 118.8(12) . . ?
O20B Cl2 O18B 101.8(15) . . ?
O20B Cl2 O19B 118.1(14) . . ?
O21 Cl3 O23B 108.7(6) . . ?
O21 Cl3 O24A 102.0(5) . . ?
O22A Cl3 O21 116.4(8) . . ?
O22A Cl3 O24A 111.5(11) . . ?
O22B Cl3 O21 102.2(7) . . ?
O22B Cl3 O23B 103.1(8) . . ?
O23A Cl3 O21 101.5(7) . . ?
O23A Cl3 O22A 115.9(13) . . ?
O23A Cl3 O24A 108.2(8) . . ?
O24B Cl3 O21 127.7(7) . . ?
O24B Cl3 O22B 110.8(9) . . ?
O24B Cl3 O23B 102.0(11) . . ?
C13 O6 Fe2 135.7(5) . 1_554 ?
C12 O8 Fe2 130.1(5) . . ?
Cl3 O21 Fe2 132.3(4) . . ?
N2 N1 Fe1 114.6(4) . . ?
C1 N1 Fe1 138.6(5) . . ?
C1 N1 N2 105.5(5) . . ?
N1 N2 C4 117.9(5) . . ?
C3 N2 N1 111.0(5) . . ?
C3 N2 C4 131.1(6) . . ?
C4 N3 Fe1 121.0(4) . . ?
C4 N3 C8 117.4(6) . . ?
C8 N3 Fe1 121.6(4) . . ?
N5 N4 C8 119.0(5) . . ?
C9 N4 N5 111.0(5) . . ?
C9 N4 C8 130.0(6) . . ?
N4 N5 Fe1 114.3(4) . . ?
C11 N5 Fe1 140.6(5) . . ?
C11 N5 N4 105.1(5) . . ?
N7 N6 Fe1 113.2(4) . . ?
C14 N6 Fe1 142.9(7) . . ?
C14 N6 N7 102.9(7) . . ?
N6 N7 C17 121.0(6) . . ?
C16 N7 N6 111.8(6) . . ?
C16 N7 C17 127.0(7) . . ?
C17 N8 Fe1 121.7(5) . . ?
C21 N8 Fe1 121.2(5) . . ?
C21 N8 C17 117.1(6) . . ?
N10 N9 C21 118.9(5) . . ?
C22 N9 N10 111.0(6) . . ?
C22 N9 C21 130.1(6) . . ?
N9 N10 Fe1 114.5(4) . . ?
C24 N10 Fe1 141.3(5) . . ?
C24 N10 N9 104.1(6) . . ?
N12 N11 Fe2 114.1(4) . . ?
C27 N11 Fe2 140.2(5) . . ?
C27 N11 N12 105.4(6) . . ?
N11 N12 C30 118.5(6) . . ?
C29 N12 N11 110.8(6) . . ?
C29 N12 C30 130.7(6) . . ?
C30 N13 Fe2 121.0(5) . . ?
C34 N13 Fe2 121.3(5) . . ?
C34 N13 C30 117.7(6) . . ?
N15 N14 C34 117.7(6) . . ?
C35 N14 N15 111.4(6) . . ?
C35 N14 C34 130.8(7) . . ?
N14 N15 Fe2 114.9(4) . . ?
C37 N15 Fe2 138.9(5) . . ?
C37 N15 N14 104.8(6) . . ?
N1 C1 C2 111.1(6) . . ?
C1 C2 C12 125.7(7) . . ?
C3 C2 C1 105.5(6) . . ?
C3 C2 C12 128.4(7) . . ?
N2 C3 C2 106.9(6) . . ?
N3 C4 N2 112.0(6) . . ?
N3 C4 C5 123.6(6) . . ?
C5 C4 N2 124.4(6) . . ?
C4 C5 C6 118.1(7) . . ?
C7 C6 C5 118.4(7) . . ?
C8 C7 C6 118.6(6) . . ?
N3 C8 N4 111.0(5) . . ?
N3 C8 C7 123.8(6) . . ?
C7 C8 N4 125.1(6) . . ?
N4 C9 C10 107.3(6) . . ?
C9 C10 C11 105.4(6) . . ?
C9 C10 C13 126.2(6) . . ?
C11 C10 C13 128.4(6) . . ?
N5 C11 C10 111.2(6) . . ?
O7 C12 O8 125.9(6) . . ?
O7 C12 C2 118.1(7) . . ?
O8 C12 C2 116.0(6) . . ?
O5 C13 C10 115.2(6) . . ?
O6 C13 O5 124.9(6) . . ?
O6 C13 C10 119.8(7) . . ?
N6 C14 C15 111.8(8) . . ?
C14 C15 C25 128.2(10) . . ?
C16 C15 C14 107.1(7) . . ?
C16 C15 C25 124.6(10) . . ?
C15 C16 N7 106.4(8) . . ?
N8 C17 N7 110.2(7) . . ?
C18 C17 N7 127.1(7) . . ?
C18 C17 N8 122.6(7) . . ?
C17 C18 C19 117.6(7) . . ?
C20 C19 C18 121.5(8) . . ?
C21 C20 C19 117.5(7) . . ?
N8 C21 N9 111.0(6) . . ?
C20 C21 N8 123.6(6) . . ?
C20 C21 N9 125.4(6) . . ?
N9 C22 C23 107.5(6) . . ?
C22 C23 C24 105.4(6) . . ?
C22 C23 C26 125.2(7) . . ?
C24 C23 C26 129.3(8) . . ?
N10 C24 C23 112.0(7) . . ?
O3 C25 O4 126.1(10) . . ?
O3 C25 C15 121.0(12) . . ?
O4 C25 C15 112.9(10) . . ?
O1 C26 C23 114.6(8) . . ?
O2 C26 O1 124.5(7) . . ?
O2 C26 C23 120.9(8) . . ?
N11 C27 C28 111.5(7) . . ?
C27 C28 C38 128.8(7) . . ?
C29 C28 C27 104.4(6) . . ?
C29 C28 C38 126.8(7) . . ?
N12 C29 C28 107.9(7) . . ?
N13 C30 N12 112.5(6) . . ?
N13 C30 C31 123.3(7) . . ?
C31 C30 N12 124.2(7) . . ?
C30 C31 C32 117.9(7) . . ?
C31 C32 C33 121.2(7) . . ?
C34 C33 C32 115.0(7) . . ?
N13 C34 N14 113.1(6) . . ?
N13 C34 C33 125.0(7) . . ?
C33 C34 N14 121.9(7) . . ?
N14 C35 C36 108.2(7) . . ?
C35 C36 C37 104.9(7) . . ?
C35 C36 C39 127.7(8) . . ?
C37 C36 C39 127.3(8) . . ?
N15 C37 C36 110.7(7) . . ?
O9 C38 O10 126.2(8) . . ?
O9 C38 C28 115.7(8) . . ?
O10 C38 C28 118.1(8) . . ?
O11 C39 C36 113.9(7) . . ?
O12 C39 O11 124.8(8) . . ?
O12 C39 C36 121.2(8) . . ?
O25 C41 C40 128(2) . . ?
O25 C41 C42 116(2) . . ?
C40 C41 C42 114.8(19) . . ?
O26A C44 C43 124.7(18) . . ?
O26A C44 C45B 127.6(19) . . ?
O26B C44 C43 125(3) . . ?
O26B C44 C45A 105(3) . . ?
C43 C44 C45A 119.6(14) . . ?
C45B C44 C43 106.2(14) . . ?

_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 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.866
####################################################################### 
# 
# 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_vg1801c77
_database_code_depnum_ccdc_archive 'CCDC 1944601'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C26 H18 Fe N10 O8), 4(Cl O4), 7(C3 H6 O)'
_chemical_formula_sum            'C73 H78 Cl4 Fe2 N20 O39'
_chemical_formula_weight         2113.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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      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                   12.8517(4)
_cell_length_b                   18.4107(4)
_cell_length_c                   19.5908(4)
_cell_angle_alpha                88.715(2)
_cell_angle_beta                 88.876(2)
_cell_angle_gamma                89.761(2)
_cell_volume                     4633.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    300.05(10)
_cell_measurement_theta_max      21.5510
_cell_measurement_theta_min      3.4950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -12.00   1.00   15.00    --  -15.04 -57.00  60.00   54
  2  ω    -74.00   5.00   1.00   15.00    --  -15.04 -67.00 146.34   79
  3  ω    -81.00   6.00   1.00   15.00    --  -15.04 -57.00-120.00   87
  4  ω    -83.00  -3.00   1.00   15.00    --  -15.04 -67.00  12.67   80
  5  ω    -53.00  40.00   1.00   15.00    --   15.83 -69.00  39.19   93
  6  ω    -52.00  39.00   1.00   15.00    --   15.83 -64.00 150.13   91
  7  ω    -52.00  39.00   1.00   15.00    --   15.83 -64.00 -41.43   91
  8  ω    -22.00  37.00   1.00   15.00    --   15.83 -57.00  90.00   59
  9  ω    -36.00  40.00   1.00   15.00    --   15.83 -68.00-123.46   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0546443000
_diffrn_orient_matrix_UB_12      0.0051198000
_diffrn_orient_matrix_UB_13      -0.0015262000
_diffrn_orient_matrix_UB_21      -0.0026956000
_diffrn_orient_matrix_UB_22      0.0029942000
_diffrn_orient_matrix_UB_23      0.0360251000
_diffrn_orient_matrix_UB_31      0.0073505000
_diffrn_orient_matrix_UB_32      0.0380774000
_diffrn_orient_matrix_UB_33      -0.0034467000
_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'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8691
_reflns_number_total             19501
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.851
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         19501
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.046
_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)+(0.0978P)²+1.2690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2635
_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, All O(H) groups
2. Restrained distances
 O31B-Cl4
 1.35 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O30A \\sim O30B \\sim O31A \\sim O31B \\sim O32A \\sim O32B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(O31A)=1-FVAR(1)
 Sof(O30B)=FVAR(1)
 Fixed Sof: O30A(0.5) O31B(0.5) O32A(0.5) O32B(0.5) C56A(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) C56B(0.5) H56D(0.5) H56E(0.5) H56F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3A), C5(H5A), C6(H6), C7(H7A), C9(H9), C11(H11), C14(H14),
 C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24), C27(H27), C29(H29),
  C31(H31), C32(H32), C33(H33), C35(H35), C37(H37), C40(H40), C42(H42),
 C44(H44), C45(H45), C46(H46), C48(H48), C50(H50)
5.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56A(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C56B(H56D,H56E,H56F)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O5(H5), O7(H7), O9(H9A), O11(H11A), O13(H13), O15(H15)
;
_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 0.23881(6) 0.97787(4) 0.31370(4) 0.0404(2) Uani 1 1 d . . . . .
Fe2 Fe 0.73060(6) 0.53122(4) 0.30938(4) 0.0452(2) Uani 1 1 d . . . . .
Cl1 Cl 0.14935(14) 0.73576(9) 0.53300(9) 0.0662(5) Uani 1 1 d . . . . .
Cl2 Cl 0.34760(13) 1.23784(8) 0.46856(9) 0.0644(4) Uani 1 1 d . . . . .
Cl3 Cl 0.0202(2) 1.35656(12) 0.14184(11) 0.0930(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5121(2) 1.17622(14) 0.12866(12) 0.0960(7) Uani 1 1 d D . . . .
O1 O 0.1048(4) 0.9471(2) 0.6053(2) 0.0742(13) Uani 1 1 d . . . . .
H1 H 0.081519 0.943544 0.644442 0.111 Uiso 1 1 calc GR . . . .
O2 O 0.0805(4) 1.0656(2) 0.6202(2) 0.0831(15) Uani 1 1 d . . . . .
O3 O 0.3976(5) 0.9127(3) 0.0349(2) 0.1017(18) Uani 1 1 d . . . . .
H3 H 0.425174 0.906719 -0.002664 0.153 Uiso 1 1 calc GR . . . .
O4 O 0.3433(6) 1.0158(3) -0.0138(3) 0.135(3) Uani 1 1 d . . . . .
O5 O 0.6134(4) 1.1509(2) 0.3999(2) 0.0769(14) Uani 1 1 d . . . . .
H5 H 0.658116 1.173521 0.419714 0.115 Uiso 1 1 calc GR . . . .
O6 O 0.6523(4) 1.0656(3) 0.4769(3) 0.0859(15) Uani 1 1 d . . . . .
O7 O -0.1079(4) 0.7599(2) 0.1947(2) 0.0753(13) Uani 1 1 d . . . . .
H7 H -0.149016 0.751800 0.164376 0.113 Uiso 1 1 calc GR . . . .
O8 O -0.1469(4) 0.8751(3) 0.1706(3) 0.1065(19) Uani 1 1 d . . . . .
O9 O 0.3563(4) 0.6798(3) 0.1801(3) 0.1007(17) Uani 1 1 d . . . . .
H9A H 0.300239 0.697943 0.169877 0.151 Uiso 1 1 calc GR . . . .
O10 O 0.3970(4) 0.7930(3) 0.2046(3) 0.0925(16) Uani 1 1 d . . . . .
O11 O 1.1214(4) 0.3576(2) 0.3980(3) 0.0867(15) Uani 1 1 d . . . . .
H11A H 1.165114 0.332925 0.417933 0.130 Uiso 1 1 calc GR . . . .
O12 O 1.1555(4) 0.4358(3) 0.4783(3) 0.0873(15) Uani 1 1 d . . . . .
O13 O 0.6043(4) 0.5406(2) 0.6126(2) 0.0708(13) Uani 1 1 d . . . . .
H13 H 0.607211 0.539971 0.654416 0.106 Uiso 1 1 calc GR . . . .
O14 O 0.5922(4) 0.4213(2) 0.6269(2) 0.0885(16) Uani 1 1 d . . . . .
O15 O 0.8560(6) 0.5575(4) 0.0099(3) 0.129(2) Uani 1 1 d . . . . .
H15 H 0.876577 0.563176 -0.029723 0.193 Uiso 1 1 calc GR . . . .
O16 O 0.7939(7) 0.4517(4) -0.0258(3) 0.156(3) Uani 1 1 d . . . . .
O17 O 0.2520(4) 0.7623(3) 0.5316(3) 0.124(2) Uani 1 1 d . . . . .
O18 O 0.0851(6) 0.7847(3) 0.5024(4) 0.182(4) Uani 1 1 d . . . . .
O19 O 0.1476(4) 0.6697(3) 0.4980(3) 0.113(2) Uani 1 1 d . . . . .
O20 O 0.1202(7) 0.7253(4) 0.6017(3) 0.176(3) Uani 1 1 d . . . . .
O21 O 0.2431(4) 1.2618(3) 0.4738(3) 0.117(2) Uani 1 1 d . . . . .
O22 O 0.3722(5) 1.2344(3) 0.3974(3) 0.1116(19) Uani 1 1 d . . . . .
O23 O 0.4141(5) 1.2850(3) 0.5006(3) 0.133(2) Uani 1 1 d . . . . .
O24 O 0.3542(4) 1.1679(2) 0.4994(3) 0.1030(18) Uani 1 1 d . . . . .
O25 O -0.0631(11) 1.3187(6) 0.1233(8) 0.292(7) Uani 1 1 d . . . . .
O26 O 0.0168(6) 1.4177(3) 0.1020(3) 0.164(3) Uani 1 1 d . . . . .
O27 O 0.0952(9) 1.3112(6) 0.1273(4) 0.242(6) Uani 1 1 d . . . . .
O28 O 0.0046(11) 1.3683(5) 0.2069(4) 0.269(7) Uani 1 1 d . . . . .
O29 O 0.4946(6) 1.1229(4) 0.0826(3) 0.160(3) Uani 1 1 d . . . . .
O30A O 0.5643(17) 1.2352(11) 0.0981(8) 0.133(7) Uani 0.5 1 d . U P A 2
O30B O 0.6163(9) 1.1711(7) 0.1432(8) 0.148(7) Uani 0.644(18) 1 d . U P A 1
O31A O 0.4019(18) 1.2046(13) 0.1208(17) 0.146(10) Uani 0.356(18) 1 d . U P A 2
O31B O 0.491(3) 1.2466(4) 0.1136(12) 0.205(12) Uani 0.5 1 d D U P A 1
O32A O 0.510(2) 1.1466(12) 0.1945(9) 0.154(8) Uani 0.5 1 d . U P A 2
O32B O 0.4499(19) 1.1770(14) 0.1844(13) 0.156(9) Uani 0.5 1 d . U P A 1
O33 O 0.1119(4) 0.6320(3) 0.2830(3) 0.0922(16) Uani 1 1 d . . . . .
O34 O 0.1851(5) 0.7348(6) 0.1268(4) 0.186(4) Uani 1 1 d . . . . .
O35 O 0.6244(5) 0.8992(3) 0.2858(3) 0.1095(19) Uani 1 1 d . . . . .
O36 O 0.2710(4) 1.2862(3) -0.1254(3) 0.0995(17) Uani 1 1 d . . . . .
O37 O -0.0603(4) 1.0797(2) 0.2590(2) 0.0727(13) Uani 1 1 d . . . . .
O38 O 0.4400(4) 1.4509(2) 0.2502(2) 0.0721(13) Uani 1 1 d . . . . .
N1 N 0.1738(3) 0.9986(2) 0.4028(2) 0.0412(11) Uani 1 1 d . . . . .
N2 N 0.1445(3) 1.0709(2) 0.4073(2) 0.0413(11) Uani 1 1 d . . . . .
N3 N 0.1914(3) 1.0744(2) 0.2966(2) 0.0390(10) Uani 1 1 d . . . . .
N4 N 0.2524(4) 1.0570(2) 0.1900(2) 0.0490(12) Uani 1 1 d . . . . .
N5 N 0.2823(3) 0.9901(2) 0.2174(2) 0.0463(11) Uani 1 1 d . . . . .
N6 N 0.3752(3) 1.0056(2) 0.3487(2) 0.0438(11) Uani 1 1 d . . . . .
N7 N 0.4272(3) 0.9469(2) 0.3777(2) 0.0437(11) Uani 1 1 d . . . . .
N8 N 0.2917(3) 0.8843(2) 0.3381(2) 0.0404(10) Uani 1 1 d . . . . .
N9 N 0.1442(4) 0.8429(2) 0.2940(2) 0.0440(11) Uani 1 1 d . . . . .
N10 N 0.1235(3) 0.9164(2) 0.2827(2) 0.0439(11) Uani 1 1 d . . . . .
N11 N 0.6228(4) 0.6150(2) 0.2782(2) 0.0509(12) Uani 1 1 d . . . . .
N12 N 0.6524(4) 0.6841(2) 0.2939(2) 0.0469(11) Uani 1 1 d . . . . .
N13 N 0.7974(4) 0.6312(2) 0.3386(2) 0.0435(11) Uani 1 1 d . . . . .
N14 N 0.9326(3) 0.5623(2) 0.3758(2) 0.0445(11) Uani 1 1 d . . . . .
N15 N 0.8861(4) 0.5050(2) 0.3435(2) 0.0524(12) Uani 1 1 d . . . . .
N16 N 0.6617(4) 0.5016(2) 0.4072(2) 0.0467(11) Uani 1 1 d . . . . .
N17 N 0.6377(4) 0.4287(2) 0.4132(2) 0.0453(11) Uani 1 1 d . . . . .
N18 N 0.6769(3) 0.4228(2) 0.2998(2) 0.0433(11) Uani 1 1 d . . . . .
N19 N 0.7193(4) 0.4353(2) 0.1871(2) 0.0544(13) Uani 1 1 d . . . . .
N20 N 0.7510(4) 0.5036(2) 0.2023(2) 0.0566(13) Uani 1 1 d . . . . .
C1 C 0.1591(4) 0.9711(3) 0.4645(3) 0.0425(13) Uani 1 1 d . . . . .
H1A H 0.171789 0.922809 0.476605 0.051 Uiso 1 1 calc R . . . .
C2 C 0.1220(4) 1.0234(3) 0.5101(3) 0.0450(13) Uani 1 1 d . . . . .
C3 C 0.1154(4) 1.0866(3) 0.4711(3) 0.0471(14) Uani 1 1 d . . . . .
H3A H 0.094444 1.131933 0.486525 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1492(4) 1.1126(3) 0.3471(3) 0.0423(13) Uani 1 1 d . . . . .
C5 C 0.1159(4) 1.1835(3) 0.3384(3) 0.0517(15) Uani 1 1 d . . . . .
H5A H 0.084641 1.208857 0.373906 0.062 Uiso 1 1 calc R . . . .
C6 C 0.1314(5) 1.2148(3) 0.2741(3) 0.0639(18) Uani 1 1 d . . . . .
H6 H 0.110846 1.262714 0.266308 0.077 Uiso 1 1 calc R . . . .
C7 C 0.1764(5) 1.1770(3) 0.2217(3) 0.0607(17) Uani 1 1 d . . . . .
H7A H 0.186890 1.198313 0.178707 0.073 Uiso 1 1 calc R . . . .
C8 C 0.2054(4) 1.1059(3) 0.2353(3) 0.0451(13) Uani 1 1 d . . . . .
C9 C 0.2722(5) 1.0601(3) 0.1227(3) 0.0663(18) Uani 1 1 d . . . . .
H9 H 0.258642 1.099353 0.093469 0.080 Uiso 1 1 calc R . . . .
C10 C 0.3160(5) 0.9956(3) 0.1046(3) 0.0639(18) Uani 1 1 d . . . . .
C11 C 0.3193(4) 0.9541(3) 0.1649(3) 0.0486(14) Uani 1 1 d . . . . .
H11 H 0.344578 0.906700 0.167655 0.058 Uiso 1 1 calc R . . . .
C12 C 0.1011(5) 1.0160(3) 0.5843(3) 0.0516(15) Uani 1 1 d . . . . .
C13 C 0.3535(7) 0.9773(4) 0.0362(4) 0.083(2) Uani 1 1 d . . . . .
C14 C 0.4334(4) 1.0625(3) 0.3630(3) 0.0482(14) Uani 1 1 d . . . . .
H14 H 0.417839 1.110090 0.349865 0.058 Uiso 1 1 calc R . . . .
C15 C 0.5198(4) 1.0421(3) 0.3997(3) 0.0461(13) Uani 1 1 d . . . . .
C16 C 0.5134(4) 0.9680(3) 0.4088(3) 0.0463(14) Uani 1 1 d . . . . .
H16 H 0.560023 0.938227 0.432133 0.056 Uiso 1 1 calc R . . . .
C17 C 0.3811(4) 0.8782(3) 0.3708(3) 0.0438(13) Uani 1 1 d . . . . .
C18 C 0.4210(5) 0.8139(3) 0.3933(3) 0.0470(14) Uani 1 1 d . . . . .
H18 H 0.484090 0.810960 0.415668 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3611(5) 0.7516(3) 0.3806(3) 0.0573(16) Uani 1 1 d . . . . .
H19 H 0.385547 0.706156 0.394729 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2685(5) 0.7565(3) 0.3481(3) 0.0528(15) Uani 1 1 d . . . . .
H20 H 0.228881 0.715455 0.340232 0.063 Uiso 1 1 calc R . . . .
C21 C 0.2360(4) 0.8244(3) 0.3276(3) 0.0418(13) Uani 1 1 d . . . . .
C22 C 0.0712(5) 0.8018(3) 0.2644(3) 0.0545(15) Uani 1 1 d . . . . .
H22 H 0.069271 0.751358 0.263735 0.065 Uiso 1 1 calc R . . . .
C23 C 0.0018(4) 0.8483(3) 0.2361(3) 0.0500(14) Uani 1 1 d . . . . .
C24 C 0.0371(5) 0.9185(3) 0.2481(3) 0.0528(15) Uani 1 1 d . . . . .
H24 H 0.003825 0.960906 0.233487 0.063 Uiso 1 1 calc R . . . .
C25 C 0.6022(5) 1.0864(3) 0.4290(3) 0.0520(15) Uani 1 1 d . . . . .
C26 C -0.0925(5) 0.8298(4) 0.1978(3) 0.0609(17) Uani 1 1 d . . . . .
C27 C 0.5345(5) 0.6226(3) 0.2445(3) 0.0606(16) Uani 1 1 d . . . . .
H27 H 0.496754 0.584677 0.226694 0.073 Uiso 1 1 calc R . . . .
C28 C 0.5065(5) 0.6962(3) 0.2397(3) 0.0553(16) Uani 1 1 d . . . . .
C29 C 0.5829(5) 0.7334(3) 0.2701(3) 0.0546(16) Uani 1 1 d . . . . .
H29 H 0.586850 0.783554 0.273934 0.066 Uiso 1 1 calc R . . . .
C30 C 0.7465(5) 0.6934(3) 0.3289(3) 0.0470(14) Uani 1 1 d . . . . .
C31 C 0.7835(5) 0.7592(3) 0.3507(3) 0.0521(15) Uani 1 1 d . . . . .
H31 H 0.747318 0.802448 0.343262 0.062 Uiso 1 1 calc R . . . .
C32 C 0.8758(5) 0.7572(3) 0.3835(3) 0.0576(16) Uani 1 1 d . . . . .
H32 H 0.903013 0.800288 0.399299 0.069 Uiso 1 1 calc R . . . .
C33 C 0.9303(5) 0.6938(3) 0.3941(3) 0.0525(15) Uani 1 1 d . . . . .
H33 H 0.993539 0.693317 0.416360 0.063 Uiso 1 1 calc R . . . .
C34 C 0.8881(4) 0.6318(3) 0.3707(3) 0.0446(13) Uani 1 1 d . . . . .
C35 C 1.0173(5) 0.5395(3) 0.4087(3) 0.0535(15) Uani 1 1 d . . . . .
H35 H 1.060944 0.567949 0.434289 0.064 Uiso 1 1 calc R . . . .
C36 C 1.0281(5) 0.4664(3) 0.3979(3) 0.0514(15) Uani 1 1 d . . . . .
C37 C 0.9460(5) 0.4479(3) 0.3571(3) 0.0567(16) Uani 1 1 d . . . . .
H37 H 0.934354 0.401388 0.341368 0.068 Uiso 1 1 calc R . . . .
C38 C 0.4154(6) 0.7292(5) 0.2062(4) 0.073(2) Uani 1 1 d . . . . .
C39 C 1.1084(5) 0.4188(3) 0.4292(3) 0.0601(16) Uani 1 1 d . . . . .
C40 C 0.6498(4) 0.5255(3) 0.4696(3) 0.0480(14) Uani 1 1 d . . . . .
H40 H 0.658312 0.573848 0.481167 0.058 Uiso 1 1 calc R . . . .
C41 C 0.6229(5) 0.4699(3) 0.5170(3) 0.0492(14) Uani 1 1 d . . . . .
C42 C 0.6153(5) 0.4097(3) 0.4786(3) 0.0511(15) Uani 1 1 d . . . . .
H42 H 0.597737 0.363346 0.494680 0.061 Uiso 1 1 calc R . . . .
C43 C 0.6366(4) 0.3879(3) 0.3531(3) 0.0481(14) Uani 1 1 d . . . . .
C44 C 0.5942(5) 0.3188(3) 0.3492(3) 0.0572(16) Uani 1 1 d . . . . .
H44 H 0.563542 0.295551 0.387057 0.069 Uiso 1 1 calc R . . . .
C45 C 0.5997(5) 0.2865(3) 0.2867(3) 0.0621(17) Uani 1 1 d . . . . .
H45 H 0.574065 0.239728 0.282265 0.075 Uiso 1 1 calc R . . . .
C46 C 0.6419(5) 0.3219(3) 0.2314(3) 0.0615(17) Uani 1 1 d . . . . .
H46 H 0.645669 0.300029 0.189043 0.074 Uiso 1 1 calc R . . . .
C47 C 0.6786(5) 0.3905(3) 0.2398(3) 0.0464(14) Uani 1 1 d . . . . .
C48 C 0.7335(6) 0.4235(4) 0.1204(3) 0.0723(19) Uani 1 1 d . . . . .
H48 H 0.718069 0.380926 0.098104 0.087 Uiso 1 1 calc R . . . .
C49 C 0.7742(6) 0.4847(4) 0.0909(3) 0.076(2) Uani 1 1 d . . . . .
C50 C 0.7827(5) 0.5327(3) 0.1439(3) 0.0629(17) Uani 1 1 d . . . . .
H50 H 0.807874 0.579791 0.138649 0.076 Uiso 1 1 calc R . . . .
C51 C 0.6056(5) 0.4727(3) 0.5904(3) 0.0553(16) Uani 1 1 d . . . . .
C52 C 0.8058(8) 0.4938(5) 0.0167(4) 0.102(3) Uani 1 1 d . . . . .
C53 C 0.2022(7) 0.5326(5) 0.2358(6) 0.136(4) Uani 1 1 d . . . . .
H53A H 0.251934 0.541898 0.270470 0.205 Uiso 1 1 calc GR . . . .
H53B H 0.236102 0.534945 0.191749 0.205 Uiso 1 1 calc GR . . . .
H53C H 0.173011 0.485095 0.243441 0.205 Uiso 1 1 calc GR . . . .
C54 C 0.1176(6) 0.5881(4) 0.2387(4) 0.079(2) Uani 1 1 d . . . . .
C55 C 0.0399(9) 0.5856(5) 0.1853(6) 0.158(5) Uani 1 1 d . . . . .
H55A H 0.003104 0.540389 0.188942 0.237 Uiso 1 1 calc GR . . . .
H55B H 0.073825 0.589783 0.141361 0.237 Uiso 1 1 calc GR . . . .
H55C H -0.008417 0.625133 0.190706 0.237 Uiso 1 1 calc GR . . . .
C56A C 0.0555(16) 0.7281(14) 0.0398(9) 0.138(8) Uani 0.5 1 d . . P B 1
H56A H 0.015416 0.701716 0.073854 0.207 Uiso 0.5 1 calc GR . P B 1
H56B H 0.061707 0.699807 -0.000720 0.207 Uiso 0.5 1 calc GR . P B 1
H56C H 0.021438 0.773297 0.029107 0.207 Uiso 0.5 1 calc GR . P B 1
C57 C 0.1693(9) 0.7438(8) 0.0682(6) 0.153(5) Uani 1 1 d . . . . .
C58 C 0.2475(9) 0.7371(7) 0.0168(6) 0.163(4) Uani 1 1 d . . . . .
H58A H 0.292965 0.778268 0.017473 0.244 Uiso 1 1 calc GR . . . .
H58B H 0.215630 0.734916 -0.027054 0.244 Uiso 1 1 calc GR . . . .
H58C H 0.286918 0.693428 0.024974 0.244 Uiso 1 1 calc GR . . . .
C59 C 0.5964(9) 0.9283(7) 0.1729(5) 0.179(6) Uani 1 1 d . . . . .
H59A H 0.651820 0.913332 0.142751 0.268 Uiso 1 1 calc GR . . . .
H59B H 0.564953 0.971926 0.154891 0.268 Uiso 1 1 calc GR . . . .
H59C H 0.545055 0.890665 0.176779 0.268 Uiso 1 1 calc GR . . . .
C60 C 0.6378(6) 0.9421(4) 0.2400(4) 0.080(2) Uani 1 1 d . . . . .
C61 C 0.7013(9) 1.0068(5) 0.2488(6) 0.158(5) Uani 1 1 d . . . . .
H61A H 0.658357 1.049369 0.244907 0.237 Uiso 1 1 calc GR . . . .
H61B H 0.755247 1.008666 0.214175 0.237 Uiso 1 1 calc GR . . . .
H61C H 0.732111 1.004697 0.293034 0.237 Uiso 1 1 calc GR . . . .
C62 C 0.2553(11) 1.2169(7) -0.0245(6) 0.207(7) Uani 1 1 d . . . . .
H62A H 0.188414 1.204646 -0.041889 0.311 Uiso 1 1 calc GR . . . .
H62B H 0.246426 1.238540 0.019360 0.311 Uiso 1 1 calc GR . . . .
H62C H 0.296893 1.173682 -0.020042 0.311 Uiso 1 1 calc GR . . . .
C63 C 0.3075(8) 1.2687(6) -0.0720(5) 0.111(3) Uani 1 1 d . . . . .
C64 C 0.3994(11) 1.3107(9) -0.0476(6) 0.239(8) Uani 1 1 d . . . . .
H64A H 0.458221 1.278687 -0.043346 0.358 Uiso 1 1 calc GR . . . .
H64B H 0.382728 1.330974 -0.004022 0.358 Uiso 1 1 calc GR . . . .
H64C H 0.415817 1.349070 -0.079932 0.358 Uiso 1 1 calc GR . . . .
C65 C -0.0951(9) 1.1292(6) 0.1517(4) 0.154(4) Uani 1 1 d . . . . .
H65A H -0.054540 1.170274 0.136232 0.231 Uiso 1 1 calc GR . . . .
H65B H -0.163682 1.132875 0.133363 0.231 Uiso 1 1 calc GR . . . .
H65C H -0.062347 1.085316 0.136473 0.231 Uiso 1 1 calc GR . . . .
C66 C -0.1022(6) 1.1279(4) 0.2264(4) 0.079(2) Uani 1 1 d . . . . .
C67 C -0.1649(7) 1.1842(5) 0.2592(6) 0.141(4) Uani 1 1 d . . . . .
H67A H -0.164736 1.176347 0.307847 0.211 Uiso 1 1 calc GR . . . .
H67B H -0.235011 1.182014 0.243422 0.211 Uiso 1 1 calc GR . . . .
H67C H -0.136060 1.231040 0.248000 0.211 Uiso 1 1 calc GR . . . .
C68 C 0.3331(7) 1.3485(5) 0.2450(5) 0.114(3) Uani 1 1 d . . . . .
H68A H 0.366301 1.302827 0.236000 0.171 Uiso 1 1 calc GR . . . .
H68B H 0.265357 1.349421 0.225126 0.171 Uiso 1 1 calc GR . . . .
H68C H 0.326242 1.354549 0.293401 0.171 Uiso 1 1 calc GR . . . .
C69 C 0.3966(6) 1.4081(4) 0.2148(4) 0.081(2) Uani 1 1 d . . . . .
C70 C 0.4080(8) 1.4162(6) 0.1392(4) 0.138(4) Uani 1 1 d . . . . .
H70A H 0.440523 1.461849 0.127811 0.207 Uiso 1 1 calc GR . . . .
H70B H 0.340533 1.414743 0.119043 0.207 Uiso 1 1 calc GR . . . .
H70C H 0.450174 1.377291 0.122006 0.207 Uiso 1 1 calc GR . . . .
C56B C 0.090(3) 0.8028(19) 0.0419(17) 0.235(15) Uiso 0.5 1 d . . P B 2
H56D H 0.024463 0.796654 0.065633 0.352 Uiso 0.5 1 calc GR . P B 2
H56E H 0.080351 0.797431 -0.006230 0.352 Uiso 0.5 1 calc GR . P B 2
H56F H 0.116676 0.850377 0.050086 0.352 Uiso 0.5 1 calc GR . P B 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 N1 1.965(4) . ?
Fe1 N3 1.901(4) . ?
Fe1 N5 1.966(4) . ?
Fe1 N6 1.969(5) . ?
Fe1 N8 1.903(4) . ?
Fe1 N10 1.981(5) . ?
Fe2 N11 2.156(5) . ?
Fe2 N13 2.128(4) . ?
Fe2 N15 2.169(5) . ?
Fe2 N16 2.154(4) . ?
Fe2 N18 2.127(4) . ?
Fe2 N20 2.180(5) . ?
Cl1 O17 1.408(5) . ?
Cl1 O18 1.357(6) . ?
Cl1 O19 1.410(5) . ?
Cl1 O20 1.398(6) . ?
Cl2 O21 1.414(5) . ?
Cl2 O22 1.427(5) . ?
Cl2 O23 1.389(5) . ?
Cl2 O24 1.412(4) . ?
Cl3 O25 1.340(10) . ?
Cl3 O26 1.357(5) . ?
Cl3 O27 1.305(8) . ?
Cl3 O28 1.309(7) . ?
Cl4 O29 1.370(5) . ?
Cl4 O30A 1.396(16) . ?
Cl4 O30B 1.377(10) . ?
Cl4 O31A 1.52(2) . ?
Cl4 O31B 1.350(2) . ?
Cl4 O32A 1.388(18) . ?
Cl4 O32B 1.340(18) . ?
O1 C12 1.325(6) . ?
O2 C12 1.192(6) . ?
O3 C13 1.315(8) . ?
O4 C13 1.205(8) . ?
O5 C25 1.314(6) . ?
O6 C25 1.204(6) . ?
O7 C26 1.305(7) . ?
O8 C26 1.207(7) . ?
O9 C38 1.306(8) . ?
O10 C38 1.196(8) . ?
O11 C39 1.301(7) . ?
O12 C39 1.196(7) . ?
O13 C51 1.332(6) . ?
O14 C51 1.185(6) . ?
O15 C52 1.344(10) . ?
O16 C52 1.164(9) . ?
O33 C54 1.199(8) . ?
O34 C57 1.178(11) . ?
O35 C60 1.194(8) . ?
O36 C63 1.194(9) . ?
O37 C66 1.212(7) . ?
O38 C69 1.207(8) . ?
N1 N2 1.387(5) . ?
N1 C1 1.310(6) . ?
N2 C3 1.336(6) . ?
N2 C4 1.393(6) . ?
N3 C4 1.330(6) . ?
N3 C8 1.332(6) . ?
N4 N5 1.389(5) . ?
N4 C8 1.405(6) . ?
N4 C9 1.337(7) . ?
N5 C11 1.316(6) . ?
N6 N7 1.384(5) . ?
N6 C14 1.326(6) . ?
N7 C16 1.339(6) . ?
N7 C17 1.409(6) . ?
N8 C17 1.329(6) . ?
N8 C21 1.340(6) . ?
N9 N10 1.393(5) . ?
N9 C21 1.399(6) . ?
N9 C22 1.354(7) . ?
N10 C24 1.313(6) . ?
N11 N12 1.372(6) . ?
N11 C27 1.330(7) . ?
N12 C29 1.353(6) . ?
N12 C30 1.414(7) . ?
N13 C30 1.328(6) . ?
N13 C34 1.336(6) . ?
N14 N15 1.386(6) . ?
N14 C34 1.402(6) . ?
N14 C35 1.337(6) . ?
N15 C37 1.326(6) . ?
N16 N17 1.382(5) . ?
N16 C40 1.315(6) . ?
N17 C42 1.347(6) . ?
N17 C43 1.411(6) . ?
N18 C43 1.313(6) . ?
N18 C47 1.330(6) . ?
N19 N20 1.363(6) . ?
N19 C47 1.401(7) . ?
N19 C48 1.339(7) . ?
N20 C50 1.312(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.382(7) . ?
C2 C12 1.477(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.385(8) . ?
C6 C7 1.370(8) . ?
C7 C8 1.381(7) . ?
C9 C10 1.364(8) . ?
C10 C11 1.393(8) . ?
C10 C13 1.461(9) . ?
C14 C15 1.382(7) . ?
C15 C16 1.375(7) . ?
C15 C25 1.472(8) . ?
C17 C18 1.357(7) . ?
C18 C19 1.414(8) . ?
C19 C20 1.363(8) . ?
C20 C21 1.371(7) . ?
C22 C23 1.352(7) . ?
C23 C24 1.398(7) . ?
C23 C26 1.482(8) . ?
C27 C28 1.401(7) . ?
C28 C29 1.355(8) . ?
C28 C38 1.476(9) . ?
C30 C31 1.383(7) . ?
C31 C32 1.361(8) . ?
C32 C33 1.372(8) . ?
C33 C34 1.358(7) . ?
C35 C36 1.372(7) . ?
C36 C37 1.384(7) . ?
C36 C39 1.484(8) . ?
C40 C41 1.406(7) . ?
C41 C42 1.359(7) . ?
C41 C51 1.453(8) . ?
C43 C44 1.390(7) . ?
C44 C45 1.372(8) . ?
C45 C46 1.357(8) . ?
C46 C47 1.366(7) . ?
C48 C49 1.356(9) . ?
C49 C50 1.384(8) . ?
C49 C52 1.507(10) . ?
C53 C54 1.490(10) . ?
C54 C55 1.462(11) . ?
C56A C57 1.61(2) . ?
C57 C58 1.417(13) . ?
C57 C56B 1.57(3) . ?
C59 C60 1.456(12) . ?
C60 C61 1.461(11) . ?
C62 C63 1.472(13) . ?
C63 C64 1.505(13) . ?
C65 C66 1.464(10) . ?
C66 C67 1.463(10) . ?
C68 C69 1.475(11) . ?
C69 C70 1.490(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 160.13(17) . . ?
N1 Fe1 N6 89.94(17) . . ?
N1 Fe1 N10 95.05(17) . . ?
N3 Fe1 N1 80.00(16) . . ?
N3 Fe1 N5 80.24(17) . . ?
N3 Fe1 N6 95.74(17) . . ?
N3 Fe1 N8 174.80(18) . . ?
N3 Fe1 N10 103.98(18) . . ?
N5 Fe1 N6 94.04(18) . . ?
N5 Fe1 N10 87.74(18) . . ?
N6 Fe1 N10 160.21(17) . . ?
N8 Fe1 N1 96.61(16) . . ?
N8 Fe1 N5 103.25(17) . . ?
N8 Fe1 N6 80.26(18) . . ?
N8 Fe1 N10 80.15(18) . . ?
N11 Fe2 N15 146.94(17) . . ?
N11 Fe2 N20 88.44(17) . . ?
N13 Fe2 N11 73.99(18) . . ?
N13 Fe2 N15 73.94(16) . . ?
N13 Fe2 N16 97.26(16) . . ?
N13 Fe2 N20 116.04(17) . . ?
N15 Fe2 N20 98.54(18) . . ?
N16 Fe2 N11 99.38(17) . . ?
N16 Fe2 N15 92.36(17) . . ?
N16 Fe2 N20 146.63(17) . . ?
N18 Fe2 N11 115.42(17) . . ?
N18 Fe2 N13 167.93(17) . . ?
N18 Fe2 N15 97.47(16) . . ?
N18 Fe2 N16 74.29(16) . . ?
N18 Fe2 N20 73.08(17) . . ?
O17 Cl1 O19 108.7(4) . . ?
O18 Cl1 O17 109.9(5) . . ?
O18 Cl1 O19 109.9(4) . . ?
O18 Cl1 O20 110.3(6) . . ?
O20 Cl1 O17 107.1(4) . . ?
O20 Cl1 O19 111.0(4) . . ?
O21 Cl2 O22 106.4(3) . . ?
O23 Cl2 O21 111.2(4) . . ?
O23 Cl2 O22 110.8(4) . . ?
O23 Cl2 O24 109.9(4) . . ?
O24 Cl2 O21 108.3(3) . . ?
O24 Cl2 O22 110.2(3) . . ?
O25 Cl3 O26 104.0(7) . . ?
O27 Cl3 O25 101.1(8) . . ?
O27 Cl3 O26 115.5(5) . . ?
O27 Cl3 O28 115.5(6) . . ?
O28 Cl3 O25 104.7(9) . . ?
O28 Cl3 O26 113.7(5) . . ?
O29 Cl4 O30A 111.4(7) . . ?
O29 Cl4 O30B 105.4(6) . . ?
O29 Cl4 O31A 90.8(12) . . ?
O29 Cl4 O32A 109.7(10) . . ?
O30A Cl4 O31A 97.9(13) . . ?
O31B Cl4 O29 121.2(11) . . ?
O31B Cl4 O30B 107.8(14) . . ?
O32A Cl4 O30A 133.3(13) . . ?
O32A Cl4 O31A 102.6(13) . . ?
O32B Cl4 O29 116.9(9) . . ?
O32B Cl4 O30B 113.6(14) . . ?
O32B Cl4 O31B 91.8(18) . . ?
N2 N1 Fe1 111.7(3) . . ?
C1 N1 Fe1 142.4(3) . . ?
C1 N1 N2 105.0(4) . . ?
N1 N2 C4 116.7(4) . . ?
C3 N2 N1 110.9(4) . . ?
C3 N2 C4 132.4(4) . . ?
C4 N3 Fe1 120.1(3) . . ?
C4 N3 C8 119.3(4) . . ?
C8 N3 Fe1 120.4(3) . . ?
N5 N4 C8 116.6(4) . . ?
C9 N4 N5 110.5(5) . . ?
C9 N4 C8 132.8(5) . . ?
N4 N5 Fe1 112.2(3) . . ?
C11 N5 Fe1 142.4(4) . . ?
C11 N5 N4 104.6(4) . . ?
N7 N6 Fe1 111.9(3) . . ?
C14 N6 Fe1 143.0(4) . . ?
C14 N6 N7 104.4(4) . . ?
N6 N7 C17 116.6(4) . . ?
C16 N7 N6 111.3(4) . . ?
C16 N7 C17 132.1(4) . . ?
C17 N8 Fe1 120.0(3) . . ?
C17 N8 C21 119.0(4) . . ?
C21 N8 Fe1 120.7(4) . . ?
N10 N9 C21 117.5(4) . . ?
C22 N9 N10 110.4(4) . . ?
C22 N9 C21 131.9(5) . . ?
N9 N10 Fe1 111.5(3) . . ?
C24 N10 Fe1 142.7(4) . . ?
C24 N10 N9 105.2(4) . . ?
N12 N11 Fe2 114.4(4) . . ?
C27 N11 Fe2 139.8(4) . . ?
C27 N11 N12 105.7(4) . . ?
N11 N12 C30 118.6(4) . . ?
C29 N12 N11 110.5(5) . . ?
C29 N12 C30 130.8(5) . . ?
C30 N13 Fe2 120.5(4) . . ?
C30 N13 C34 119.0(5) . . ?
C34 N13 Fe2 120.4(3) . . ?
N15 N14 C34 119.3(4) . . ?
C35 N14 N15 110.5(4) . . ?
C35 N14 C34 130.1(5) . . ?
N14 N15 Fe2 112.7(3) . . ?
C37 N15 Fe2 140.4(4) . . ?
C37 N15 N14 105.0(4) . . ?
N17 N16 Fe2 113.0(3) . . ?
C40 N16 Fe2 141.4(4) . . ?
C40 N16 N17 104.1(4) . . ?
N16 N17 C43 118.1(4) . . ?
C42 N17 N16 110.9(4) . . ?
C42 N17 C43 131.0(5) . . ?
C43 N18 Fe2 120.0(3) . . ?
C43 N18 C47 118.8(5) . . ?
C47 N18 Fe2 121.1(4) . . ?
N20 N19 C47 118.7(4) . . ?
C48 N19 N20 110.3(5) . . ?
C48 N19 C47 131.0(5) . . ?
N19 N20 Fe2 114.5(3) . . ?
C50 N20 Fe2 140.3(4) . . ?
C50 N20 N19 105.1(5) . . ?
N1 C1 C2 111.9(4) . . ?
C1 C2 C12 129.0(5) . . ?
C3 C2 C1 104.6(4) . . ?
C3 C2 C12 126.2(5) . . ?
N2 C3 C2 107.5(4) . . ?
N3 C4 N2 110.5(4) . . ?
N3 C4 C5 122.9(5) . . ?
C5 C4 N2 126.6(5) . . ?
C4 C5 C6 116.5(5) . . ?
C7 C6 C5 121.6(5) . . ?
C6 C7 C8 117.4(5) . . ?
N3 C8 N4 110.3(4) . . ?
N3 C8 C7 122.2(5) . . ?
C7 C8 N4 127.4(5) . . ?
N4 C9 C10 107.9(5) . . ?
C9 C10 C11 105.2(5) . . ?
C9 C10 C13 125.8(6) . . ?
C11 C10 C13 129.0(6) . . ?
N5 C11 C10 111.7(5) . . ?
O1 C12 C2 111.4(5) . . ?
O2 C12 O1 124.5(5) . . ?
O2 C12 C2 124.1(6) . . ?
O3 C13 C10 112.2(7) . . ?
O4 C13 O3 123.6(7) . . ?
O4 C13 C10 124.2(7) . . ?
N6 C14 C15 111.6(5) . . ?
C14 C15 C25 130.5(5) . . ?
C16 C15 C14 105.9(5) . . ?
C16 C15 C25 123.4(5) . . ?
N7 C16 C15 106.8(5) . . ?
N8 C17 N7 110.6(4) . . ?
N8 C17 C18 123.5(5) . . ?
C18 C17 N7 125.9(5) . . ?
C17 C18 C19 116.1(5) . . ?
C20 C19 C18 121.5(5) . . ?
C19 C20 C21 117.2(5) . . ?
N8 C21 N9 109.9(4) . . ?
N8 C21 C20 122.6(5) . . ?
C20 C21 N9 127.5(5) . . ?
C23 C22 N9 106.8(5) . . ?
C22 C23 C24 106.8(5) . . ?
C22 C23 C26 127.5(6) . . ?
C24 C23 C26 125.7(5) . . ?
N10 C24 C23 110.7(5) . . ?
O5 C25 C15 114.2(5) . . ?
O6 C25 O5 123.3(6) . . ?
O6 C25 C15 122.5(5) . . ?
O7 C26 C23 113.0(6) . . ?
O8 C26 O7 124.0(6) . . ?
O8 C26 C23 122.9(6) . . ?
N11 C27 C28 110.1(6) . . ?
C27 C28 C38 128.4(7) . . ?
C29 C28 C27 106.3(6) . . ?
C29 C28 C38 125.2(6) . . ?
N12 C29 C28 107.3(5) . . ?
N13 C30 N12 112.4(5) . . ?
N13 C30 C31 122.8(6) . . ?
C31 C30 N12 124.9(5) . . ?
C32 C31 C30 116.2(5) . . ?
C31 C32 C33 122.3(5) . . ?
C34 C33 C32 117.3(6) . . ?
N13 C34 N14 112.0(4) . . ?
N13 C34 C33 122.4(5) . . ?
C33 C34 N14 125.6(5) . . ?
N14 C35 C36 107.5(5) . . ?
C35 C36 C37 105.8(5) . . ?
C35 C36 C39 125.1(5) . . ?
C37 C36 C39 129.0(5) . . ?
N15 C37 C36 111.2(5) . . ?
O9 C38 C28 111.3(7) . . ?
O10 C38 O9 124.5(7) . . ?
O10 C38 C28 124.2(8) . . ?
O11 C39 C36 113.4(6) . . ?
O12 C39 O11 124.2(6) . . ?
O12 C39 C36 122.4(6) . . ?
N16 C40 C41 112.5(5) . . ?
C40 C41 C51 130.0(5) . . ?
C42 C41 C40 104.2(5) . . ?
C42 C41 C51 125.7(5) . . ?
N17 C42 C41 108.2(5) . . ?
N18 C43 N17 113.0(5) . . ?
N18 C43 C44 122.7(5) . . ?
C44 C43 N17 124.2(5) . . ?
C45 C44 C43 116.8(6) . . ?
C46 C45 C44 121.0(6) . . ?
C45 C46 C47 117.9(6) . . ?
N18 C47 N19 112.5(5) . . ?
N18 C47 C46 122.7(5) . . ?
C46 C47 N19 124.7(5) . . ?
N19 C48 C49 108.0(6) . . ?
C48 C49 C50 104.8(6) . . ?
C48 C49 C52 125.4(7) . . ?
C50 C49 C52 129.8(7) . . ?
N20 C50 C49 111.8(6) . . ?
O13 C51 C41 112.2(5) . . ?
O14 C51 O13 123.1(6) . . ?
O14 C51 C41 124.7(5) . . ?
O15 C52 C49 107.1(8) . . ?
O16 C52 O15 126.4(8) . . ?
O16 C52 C49 126.3(9) . . ?
O33 C54 C53 122.2(8) . . ?
O33 C54 C55 121.2(8) . . ?
C55 C54 C53 116.5(8) . . ?
O34 C57 C56A 119.4(13) . . ?
O34 C57 C58 123.2(11) . . ?
O34 C57 C56B 121.7(16) . . ?
C58 C57 C56A 111.8(11) . . ?
C58 C57 C56B 106.9(16) . . ?
O35 C60 C59 120.1(8) . . ?
O35 C60 C61 120.9(9) . . ?
C59 C60 C61 118.9(9) . . ?
O36 C63 C62 122.0(10) . . ?
O36 C63 C64 118.2(9) . . ?
C62 C63 C64 118.9(9) . . ?
O37 C66 C65 120.2(8) . . ?
O37 C66 C67 121.9(7) . . ?
C67 C66 C65 117.8(8) . . ?
O38 C69 C68 121.4(7) . . ?
O38 C69 C70 118.7(8) . . ?
C68 C69 C70 119.9(8) . . ?

_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 1.686
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# 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_vg1801a77
_database_code_depnum_ccdc_archive 'CCDC 1944602'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Fe N10 O8), 2(Cl O4), 3.5(C3 H6 O)'
_chemical_formula_sum            'C36.5 H39 Cl2 Fe1 N10 O19.5'
_chemical_formula_weight         1056.53
_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                   19.2527(3)
_cell_length_b                   17.9600(3)
_cell_length_c                   12.8378(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.571(2)
_cell_angle_gamma                90
_cell_volume                     4437.37(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8938
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.9390
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.319
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00    5.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0442  -57.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -66.00    6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0442  -57.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0442   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -64.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0442  -57.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   12.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8255  -57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8255  -57.0000  -90.0000 49
;
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0493327000
_diffrn_orient_matrix_UB_12      0.0168342000
_diffrn_orient_matrix_UB_13      -0.0063113000
_diffrn_orient_matrix_UB_21      0.0106074000
_diffrn_orient_matrix_UB_22      0.0025364000
_diffrn_orient_matrix_UB_23      -0.0358987000
_diffrn_orient_matrix_UB_31      -0.0225367000
_diffrn_orient_matrix_UB_32      -0.0356258000
_diffrn_orient_matrix_UB_33      -0.0055446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6897
_reflns_number_total             9404
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9404
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.040
_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)+(0.0434P)²+6.0488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1291
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
O20 \\sim C36 \\sim C37: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Rigid body (RIGU) restrains
 O20, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O20(0.5) C36(0.5) H36a(0.5) H36b(0.5) H36c(0.5) C37(0.5) C38(0.5)
 H38a(0.5) H38b(0.5) H38c(0.5)
5.a Me refined with riding coordinates:
 C36(H36a,H36b,H36c)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9a), C11(H11a), C14(H14),
 C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24)
5.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C32(H32a,H32b,
 H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C38(H38a,H38b,H38c)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O11(H11), O13(H13), O15(H15)
;
_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 0.31039(2) 0.52914(2) 0.72393(3) 0.01488(11) Uani 1 1 d . . . . .
Cl1 Cl 0.46873(4) 0.26663(4) 0.84373(6) 0.02632(19) Uani 1 1 d . . . . .
Cl2 Cl 0.13591(4) 0.15061(5) 0.48930(7) 0.0334(2) Uani 1 1 d . . . . .
O1 O 0.50851(19) 0.21428(15) 0.9020(3) 0.0753(11) Uani 1 1 d . . . . .
O2 O 0.49828(14) 0.33942(12) 0.85831(19) 0.0390(6) Uani 1 1 d . . . . .
O3 O 0.39799(15) 0.26584(14) 0.8734(2) 0.0516(8) Uani 1 1 d . . . . .
O4 O 0.47047(15) 0.24815(17) 0.7353(2) 0.0545(8) Uani 1 1 d . . . . .
O5 O 0.20221(18) 0.1186(2) 0.4909(4) 0.1051(15) Uani 1 1 d . . . . .
O6 O 0.1256(2) 0.1926(3) 0.5780(3) 0.1163(18) Uani 1 1 d . . . . .
O7 O 0.1311(2) 0.1947(2) 0.4008(3) 0.0969(14) Uani 1 1 d . . . . .
O8 O 0.08332(15) 0.09472(15) 0.4834(2) 0.0531(8) Uani 1 1 d . . . . .
O9 O 0.18882(13) 0.75749(12) 0.36847(17) 0.0296(5) Uani 1 1 d . . . . .
H9 H 0.167404 0.765365 0.313474 0.044 Uiso 1 1 calc GR . . . .
O10 O 0.17333(15) 0.63834(13) 0.32206(19) 0.0422(7) Uani 1 1 d . . . . .
O11 O 0.39536(13) 0.34504(12) 1.10369(17) 0.0307(5) Uani 1 1 d . . . . .
H11 H 0.414778 0.320853 1.150170 0.046 Uiso 1 1 calc GR . . . .
O12 O 0.47686(13) 0.42943(13) 1.14644(17) 0.0349(6) Uani 1 1 d . . . . .
O13 O 0.02648(13) 0.58522(15) 0.8860(2) 0.0451(7) Uani 1 1 d . . . . .
H13 H -0.013061 0.592161 0.906088 0.068 Uiso 1 1 calc GR . . . .
O14 O -0.02345(13) 0.49038(16) 0.7978(2) 0.0475(7) Uani 1 1 d . . . . .
O15 O 0.60935(11) 0.55847(11) 0.61994(18) 0.0270(5) Uani 1 1 d . . . . .
H15 H 0.651564 0.559718 0.613243 0.041 Uiso 1 1 calc GR . . . .
O16 O 0.62378(12) 0.43674(12) 0.5892(2) 0.0336(6) Uani 1 1 d . . . . .
O17 O 0.28174(13) 0.88184(12) 0.5873(2) 0.0381(6) Uani 1 1 d . . . . .
O18 O 0.25207(12) 1.07118(12) 0.91199(17) 0.0271(5) Uani 1 1 d . . . . .
O19 O 0.12135(15) 0.71424(15) 0.6892(2) 0.0459(7) Uani 1 1 d . . . . .
O20 O -0.0405(5) 0.6010(5) 0.4613(6) 0.097(3) Uiso 0.5 1 d . U P A -1
N1 N 0.27970(12) 0.59378(12) 0.60678(18) 0.0160(5) Uani 1 1 d . . . . .
N2 N 0.29007(13) 0.66913(13) 0.62912(18) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.33410(12) 0.62392(12) 0.78098(18) 0.0164(5) Uani 1 1 d . . . . .
N4 N 0.37510(13) 0.55711(12) 0.91794(18) 0.0174(5) Uani 1 1 d . . . . .
N5 N 0.34557(13) 0.49812(12) 0.86257(18) 0.0175(5) Uani 1 1 d . . . . .
N6 N 0.21194(13) 0.51682(13) 0.75947(18) 0.0180(5) Uani 1 1 d . . . . .
N7 N 0.18433(12) 0.45103(13) 0.71985(19) 0.0180(5) Uani 1 1 d . . . . .
N8 N 0.29381(12) 0.43249(12) 0.66879(18) 0.0158(5) Uani 1 1 d . . . . .
N9 N 0.40746(13) 0.43496(12) 0.63273(18) 0.0175(5) Uani 1 1 d . . . . .
N10 N 0.40213(13) 0.50836(12) 0.66645(18) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.24615(16) 0.59254(16) 0.5167(2) 0.0201(6) Uani 1 1 d . . . . .
H1 H 0.232549 0.549381 0.481716 0.024 Uiso 1 1 calc R . . . .
C2 C 0.23338(16) 0.66538(16) 0.4798(2) 0.0203(6) Uani 1 1 d . . . . .
C3 C 0.26222(16) 0.71214(16) 0.5531(2) 0.0199(6) Uani 1 1 d . . . . .
H3 H 0.262518 0.763892 0.550764 0.024 Uiso 1 1 calc R . . . .
C4 C 0.32379(15) 0.68579(15) 0.7247(2) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.34467(16) 0.75492(16) 0.7596(2) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.336788 0.797630 0.720075 0.025 Uiso 1 1 calc R . . . .
C6 C 0.37812(16) 0.75780(16) 0.8569(2) 0.0213(7) Uani 1 1 d . . . . .
H6 H 0.392703 0.803612 0.883201 0.026 Uiso 1 1 calc R . . . .
C7 C 0.39027(16) 0.69422(16) 0.9156(2) 0.0209(7) Uani 1 1 d . . . . .
H7 H 0.412889 0.696246 0.980458 0.025 Uiso 1 1 calc R . . . .
C8 C 0.36738(15) 0.62800(15) 0.8735(2) 0.0167(6) Uani 1 1 d . . . . .
C9 C 0.40707(16) 0.53314(16) 1.0066(2) 0.0204(6) Uani 1 1 d . . . . .
H9A H 0.431277 0.562216 1.055297 0.024 Uiso 1 1 calc R . . . .
C10 C 0.39701(16) 0.45785(16) 1.0110(2) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.35835(15) 0.43850(15) 0.9204(2) 0.0177(6) Uani 1 1 d . . . . .
H11A H 0.343826 0.390501 0.903516 0.021 Uiso 1 1 calc R . . . .
C12 C 0.19600(18) 0.68451(18) 0.3823(3) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.42729(17) 0.41032(17) 1.0938(2) 0.0224(7) Uani 1 1 d . . . . .
C14 C 0.15904(16) 0.55197(17) 0.8002(2) 0.0214(7) Uani 1 1 d . . . . .
H14 H 0.162053 0.598043 0.833068 0.026 Uiso 1 1 calc R . . . .
C15 C 0.09717(16) 0.51033(17) 0.7872(2) 0.0244(7) Uani 1 1 d . . . . .
C16 C 0.11553(16) 0.44678(17) 0.7366(2) 0.0231(7) Uani 1 1 d . . . . .
H16 H 0.086118 0.407800 0.717214 0.028 Uiso 1 1 calc R . . . .
C17 C 0.23056(15) 0.40192(15) 0.6723(2) 0.0176(6) Uani 1 1 d . . . . .
C18 C 0.21631(16) 0.33170(16) 0.6343(2) 0.0215(7) Uani 1 1 d . . . . .
H18 H 0.172234 0.310837 0.637869 0.026 Uiso 1 1 calc R . . . .
C19 C 0.27118(17) 0.29348(16) 0.5903(2) 0.0251(7) Uani 1 1 d . . . . .
H19 H 0.263233 0.246260 0.562695 0.030 Uiso 1 1 calc R . . . .
C20 C 0.33683(17) 0.32351(16) 0.5864(2) 0.0217(7) Uani 1 1 d . . . . .
H20 H 0.373355 0.297671 0.557163 0.026 Uiso 1 1 calc R . . . .
C21 C 0.34586(15) 0.39407(15) 0.6281(2) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.47328(15) 0.41895(16) 0.6083(2) 0.0187(6) Uani 1 1 d . . . . .
H22 H 0.489483 0.373326 0.584819 0.022 Uiso 1 1 calc R . . . .
C23 C 0.51197(15) 0.48177(15) 0.6243(2) 0.0179(6) Uani 1 1 d . . . . .
C24 C 0.46483(15) 0.53624(15) 0.6599(2) 0.0173(6) Uani 1 1 d . . . . .
H24 H 0.476761 0.585092 0.676459 0.021 Uiso 1 1 calc R . . . .
C25 C 0.02689(19) 0.5265(2) 0.8227(3) 0.0333(8) Uani 1 1 d . . . . .
C26 C 0.58701(16) 0.48865(16) 0.6094(2) 0.0215(7) Uani 1 1 d . . . . .
C27 C 0.1645(2) 0.9194(3) 0.5728(3) 0.0497(11) Uani 1 1 d . . . . .
H27A H 0.159412 0.874714 0.532196 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.152787 0.961703 0.530195 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.134203 0.917314 0.630818 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.2377(2) 0.92613(17) 0.6117(3) 0.0299(8) Uani 1 1 d . . . . .
C29 C 0.2541(3) 0.9891(2) 0.6835(3) 0.0585(13) Uani 1 1 d . . . . .
H29A H 0.301809 0.985945 0.706742 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.224601 0.986604 0.742481 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.246438 1.035365 0.647531 0.088 Uiso 1 1 calc GR . . . .
C30 C 0.1410(2) 1.1144(3) 0.8585(5) 0.0750(16) Uani 1 1 d . . . . .
H30A H 0.122796 1.159311 0.887796 0.113 Uiso 1 1 calc GR . . . .
H30B H 0.125564 1.072368 0.897914 0.113 Uiso 1 1 calc GR . . . .
H30C H 0.124648 1.109660 0.787477 0.113 Uiso 1 1 calc GR . . . .
C31 C 0.21790(18) 1.11723(18) 0.8621(3) 0.0312(8) Uani 1 1 d . . . . .
C32 C 0.2510(2) 1.1776(2) 0.8028(3) 0.0475(10) Uani 1 1 d . . . . .
H32A H 0.241587 1.170384 0.729619 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.300273 1.176735 0.816249 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.232581 1.224715 0.823865 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.0427(3) 0.7453(4) 0.5537(4) 0.098(2) Uani 1 1 d . . . . .
H33A H 0.075594 0.718904 0.512770 0.147 Uiso 1 1 calc GR . . . .
H33B H 0.038675 0.795650 0.529164 0.147 Uiso 1 1 calc GR . . . .
H33C H -0.001785 0.721266 0.547597 0.147 Uiso 1 1 calc GR . . . .
C34 C 0.0665(2) 0.7455(2) 0.6636(3) 0.0380(9) Uani 1 1 d . . . . .
C35 C 0.0217(2) 0.7809(3) 0.7410(4) 0.0616(13) Uani 1 1 d . . . . .
H35A H 0.034836 0.763646 0.809555 0.092 Uiso 1 1 calc GR . . . .
H35B H -0.025948 0.768150 0.726008 0.092 Uiso 1 1 calc GR . . . .
H35C H 0.027121 0.834005 0.737900 0.092 Uiso 1 1 calc GR . . . .
C36 C 0.0759(7) 0.5597(8) 0.5001(11) 0.104(4) Uiso 0.5 1 d . U P A -1
H36A H 0.097798 0.513403 0.518779 0.156 Uiso 0.5 1 calc R . P A -1
H36B H 0.094424 0.577697 0.436202 0.156 Uiso 0.5 1 calc R . P A -1
H36C H 0.084499 0.595547 0.554397 0.156 Uiso 0.5 1 calc R . P A -1
C37 C -0.0025(7) 0.5476(7) 0.4857(10) 0.073(3) Uiso 0.5 1 d . U P A -1
C38 C -0.0363(10) 0.4737(10) 0.5045(13) 0.119(6) Uiso 0.5 1 d . . P A -1
H38A H -0.085703 0.478347 0.493722 0.179 Uiso 0.5 1 calc GR . P A -1
H38B H -0.026315 0.458048 0.574771 0.179 Uiso 0.5 1 calc GR . P A -1
H38C H -0.018687 0.437569 0.456931 0.179 Uiso 0.5 1 calc GR . P A -1


_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 N1 1.977(2) . ?
Fe1 N3 1.904(2) . ?
Fe1 N5 1.967(2) . ?
Fe1 N6 1.974(3) . ?
Fe1 N8 1.898(2) . ?
Fe1 N10 1.968(2) . ?
Cl1 O1 1.414(3) . ?
Cl1 O2 1.436(2) . ?
Cl1 O3 1.424(3) . ?
Cl1 O4 1.432(3) . ?
Cl2 O5 1.399(3) . ?
Cl2 O6 1.385(3) . ?
Cl2 O7 1.386(3) . ?
Cl2 O8 1.426(2) . ?
O9 C12 1.329(4) . ?
O10 C12 1.208(4) . ?
O11 C13 1.332(4) . ?
O12 C13 1.204(4) . ?
O13 C25 1.331(4) . ?
O14 C25 1.202(4) . ?
O15 C26 1.331(3) . ?
O16 C26 1.203(4) . ?
O17 C28 1.211(4) . ?
O18 C31 1.226(4) . ?
O19 C34 1.233(4) . ?
O20 C37 1.241(13) . ?
N1 N2 1.397(3) . ?
N1 C1 1.309(4) . ?
N2 C3 1.345(4) . ?
N2 C4 1.404(4) . ?
N3 C4 1.337(4) . ?
N3 C8 1.336(4) . ?
N4 N5 1.389(3) . ?
N4 C8 1.401(3) . ?
N4 C9 1.350(4) . ?
N5 C11 1.322(4) . ?
N6 N7 1.386(3) . ?
N6 C14 1.318(4) . ?
N7 C16 1.350(4) . ?
N7 C17 1.405(4) . ?
N8 C17 1.338(4) . ?
N8 C21 1.335(4) . ?
N9 N10 1.392(3) . ?
N9 C21 1.395(4) . ?
N9 C22 1.345(4) . ?
N10 C24 1.312(4) . ?
C1 C2 1.411(4) . ?
C2 C3 1.367(4) . ?
C2 C12 1.467(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.374(4) . ?
C9 C10 1.367(4) . ?
C10 C11 1.407(4) . ?
C10 C13 1.471(4) . ?
C14 C15 1.412(4) . ?
C15 C16 1.365(4) . ?
C15 C25 1.469(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.376(4) . ?
C20 C21 1.385(4) . ?
C22 C23 1.365(4) . ?
C23 C24 1.419(4) . ?
C23 C26 1.468(4) . ?
C27 C28 1.486(5) . ?
C28 C29 1.487(5) . ?
C30 C31 1.482(5) . ?
C31 C32 1.479(5) . ?
C33 C34 1.470(6) . ?
C34 C35 1.478(5) . ?
C36 C37 1.530(19) . ?
C37 C38 1.501(15) . ?

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
N3 Fe1 N1 80.27(10) . . ?
N3 Fe1 N5 80.34(10) . . ?
N3 Fe1 N6 103.47(10) . . ?
N3 Fe1 N10 96.06(10) . . ?
N5 Fe1 N1 160.48(10) . . ?
N5 Fe1 N6 93.90(10) . . ?
N5 Fe1 N10 89.73(10) . . ?
N6 Fe1 N1 88.44(10) . . ?
N8 Fe1 N1 102.10(10) . . ?
N8 Fe1 N3 175.70(11) . . ?
N8 Fe1 N5 97.39(10) . . ?
N8 Fe1 N6 80.27(10) . . ?
N8 Fe1 N10 80.23(10) . . ?
N10 Fe1 N1 94.51(10) . . ?
N10 Fe1 N6 160.47(10) . . ?
O1 Cl1 O2 109.23(17) . . ?
O1 Cl1 O3 111.1(2) . . ?
O1 Cl1 O4 109.5(2) . . ?
O3 Cl1 O2 110.64(15) . . ?
O3 Cl1 O4 107.80(18) . . ?
O4 Cl1 O2 108.54(16) . . ?
O5 Cl2 O8 111.0(2) . . ?
O6 Cl2 O5 111.2(3) . . ?
O6 Cl2 O7 110.8(3) . . ?
O6 Cl2 O8 108.04(19) . . ?
O7 Cl2 O5 106.7(3) . . ?
O7 Cl2 O8 109.1(2) . . ?
N2 N1 Fe1 112.01(17) . . ?
C1 N1 Fe1 142.3(2) . . ?
C1 N1 N2 105.2(2) . . ?
N1 N2 C4 116.5(2) . . ?
C3 N2 N1 110.8(2) . . ?
C3 N2 C4 132.6(2) . . ?
C4 N3 Fe1 120.3(2) . . ?
C8 N3 Fe1 119.67(19) . . ?
C8 N3 C4 119.7(2) . . ?
N5 N4 C8 116.6(2) . . ?
C9 N4 N5 111.0(2) . . ?
C9 N4 C8 132.4(2) . . ?
N4 N5 Fe1 111.90(17) . . ?
C11 N5 Fe1 142.3(2) . . ?
C11 N5 N4 105.3(2) . . ?
N7 N6 Fe1 111.81(17) . . ?
C14 N6 Fe1 142.7(2) . . ?
C14 N6 N7 105.1(2) . . ?
N6 N7 C17 117.0(2) . . ?
C16 N7 N6 111.0(2) . . ?
C16 N7 C17 132.1(2) . . ?
C17 N8 Fe1 120.45(19) . . ?
C21 N8 Fe1 119.9(2) . . ?
C21 N8 C17 119.7(2) . . ?
N10 N9 C21 116.2(2) . . ?
C22 N9 N10 110.7(2) . . ?
C22 N9 C21 133.1(2) . . ?
N9 N10 Fe1 111.75(17) . . ?
C24 N10 Fe1 142.0(2) . . ?
C24 N10 N9 105.4(2) . . ?
N1 C1 C2 111.0(3) . . ?
C1 C2 C12 125.5(3) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C12 128.6(3) . . ?
N2 C3 C2 107.0(3) . . ?
N3 C4 N2 110.7(2) . . ?
N3 C4 C5 122.4(3) . . ?
C5 C4 N2 126.9(3) . . ?
C4 C5 C6 116.8(3) . . ?
C7 C6 C5 121.7(3) . . ?
C8 C7 C6 116.9(3) . . ?
N3 C8 N4 110.8(2) . . ?
N3 C8 C7 122.5(3) . . ?
C7 C8 N4 126.7(3) . . ?
N4 C9 C10 106.8(3) . . ?
C9 C10 C11 106.4(3) . . ?
C9 C10 C13 123.4(3) . . ?
C11 C10 C13 130.1(3) . . ?
N5 C11 C10 110.5(3) . . ?
O9 C12 C2 113.1(3) . . ?
O10 C12 O9 123.8(3) . . ?
O10 C12 C2 123.1(3) . . ?
O11 C13 C10 113.9(3) . . ?
O12 C13 O11 123.9(3) . . ?
O12 C13 C10 122.2(3) . . ?
N6 C14 C15 111.0(3) . . ?
C14 C15 C25 129.8(3) . . ?
C16 C15 C14 105.7(3) . . ?
C16 C15 C25 124.5(3) . . ?
N7 C16 C15 107.3(3) . . ?
N8 C17 N7 110.2(2) . . ?
N8 C17 C18 122.5(3) . . ?
C18 C17 N7 127.3(3) . . ?
C17 C18 C19 116.7(3) . . ?
C20 C19 C18 121.9(3) . . ?
C19 C20 C21 116.8(3) . . ?
N8 C21 N9 111.0(2) . . ?
N8 C21 C20 122.5(3) . . ?
C20 C21 N9 126.6(3) . . ?
N9 C22 C23 107.6(2) . . ?
C22 C23 C24 105.5(3) . . ?
C22 C23 C26 125.8(3) . . ?
C24 C23 C26 128.7(3) . . ?
N10 C24 C23 110.8(2) . . ?
O13 C25 C15 111.5(3) . . ?
O14 C25 O13 124.9(3) . . ?
O14 C25 C15 123.6(3) . . ?
O15 C26 C23 112.5(3) . . ?
O16 C26 O15 124.2(3) . . ?
O16 C26 C23 123.4(3) . . ?
O17 C28 C27 121.6(3) . . ?
O17 C28 C29 121.4(4) . . ?
C27 C28 C29 117.0(4) . . ?
O18 C31 C30 121.0(3) . . ?
O18 C31 C32 122.1(3) . . ?
C32 C31 C30 117.0(4) . . ?
O19 C34 C33 119.8(4) . . ?
O19 C34 C35 121.8(4) . . ?
C33 C34 C35 118.3(4) . . ?
O20 C37 C36 119.6(12) . . ?
O20 C37 C38 117.9(15) . . ?
C38 C37 C36 122.5(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
