# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_global
_database_code_depnum_ccdc_archive 'CCDC 1891017'
loop_
_audit_author_name
_audit_author_address
xx
;xx
China
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-03-14 downloaded from the CCDC.
;
#============================================================

# start Validation Reply Form
_vrf_PLAT260_I                   
;
PROBLEM: Large Average Ueq of Residue Including  O1WA  0.243 Check 
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure.  
;
_vrf_PLAT220_I                   
;
PROBLEM: Non-Solvent  Resd 1 C Ueq(max)/Ueq(min) Range 7.8 Ratio
RESPONSE: The quality of the crystal is not 
very good and  are 
efflorescent.
;
# end Validation Reply Form
#======================================================================data_1-110k
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H60 Br2 Fe N10 O4, 2(Cl O4), C H2 Cl2, 3(C H4 O), O'
_chemical_formula_sum            'C68 H76 Br2 Cl4 Fe N10 O16'
_chemical_formula_weight         1646.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br Cl Fe'
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'
Br Br -0.6763 1.2805 '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                   20.2940(6)
_cell_length_b                   28.6311(9)
_cell_length_c                   12.6951(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.094(2)
_cell_angle_gamma                90
_cell_volume                     7357.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13166
_cell_measurement_temperature    110.0(6)
_cell_measurement_theta_max      76.1010
_cell_measurement_theta_min      3.7620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.997
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_min         3.782
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_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   -121.00   0.00   1.00    2.50    --  -40.56 -19.00-120.00  121
  2  ω     21.00  81.00   1.00    2.50    --   40.56 -99.00 -90.00   60
  3  ω      9.00  71.00   1.00    2.50    --   40.56 -99.00-180.00   62
  4  ω     94.00 174.00   1.00    6.00    --  111.58 125.00 120.00   80
  5  ω     83.00 127.00   1.00    6.00    --  111.58  30.00 120.00   44
  6  ω    147.00 174.00   1.00    6.00    --  111.58  30.00 120.00   27
  7  ω     40.00 108.00   1.00    6.00    --  111.58 -95.00  60.00   68
  8  ω     60.00 141.00   1.00    6.00    --  111.58 -61.00 120.00   81
  9  ω     51.00  77.00   1.00    6.00    --  111.58-126.00  18.00   26
 10  ω     93.00 118.00   1.00    6.00    --  111.58-126.00  18.00   25
 11  ω     45.00  91.00   1.00    6.00    --  111.58-125.00-180.00   46
 12  ω     95.00 155.00   1.00    6.00    --  111.58  45.00  30.00   60
 13  ω    144.00 178.00   1.00    6.00    --  111.58  45.00 -90.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0632805000
_diffrn_orient_matrix_UB_12      -0.0292144000
_diffrn_orient_matrix_UB_13      -0.0212853000
_diffrn_orient_matrix_UB_21      0.0400069000
_diffrn_orient_matrix_UB_22      -0.0450448000
_diffrn_orient_matrix_UB_23      0.0229335000
_diffrn_orient_matrix_UB_31      -0.0136558000
_diffrn_orient_matrix_UB_32      0.0035397000
_diffrn_orient_matrix_UB_33      0.1175804000
_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                10550
_reflns_number_total             12487
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.939
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         12487
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0925
_refine_ls_restrained_S_all      1.061
_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)+(0.1594P)²+17.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.2662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N10-C63 = C63-C64
 1.48 with sigma of 0.02
 N10-C64
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim N10: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(N10) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(C60) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(O1WA)=1-FVAR(1)
 Sof(O1W)=FVAR(1)
 Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(2)
 Sof(O10)=Sof(O11)=Sof(O12)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C61(H61A,H61B), C63(H63A,H63B), C67(H67A,H67B)
6.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C)
6.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N9(H9), N10(H10), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10A),
 C11(H11), C12(H12), C9(H9A), C16(H16), C19(H19), C22(H22), C25(H25), C34(H34),
 C35(H35), C36(H36), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48),
  C51(H51), C54(H54), C57(H57)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
6.e Idealised tetrahedral OH refined as rotating group:
 O13(H13), O14(H14), 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 0.74648(4) 0.63329(3) 0.51324(6) 0.0254(2) Uani 1 1 d . . . . .
Br1 Br 0.67600(4) 0.69526(3) 0.72674(6) 0.0642(3) Uani 1 1 d . . . . .
Br2 Br 0.79812(4) 0.71613(3) 0.31488(7) 0.0729(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53142(10) 0.35311(7) -0.13814(16) 0.0643(5) Uani 1 1 d . . . . .
Cl2 Cl 0.92840(9) 0.31811(5) 1.11126(12) 0.0505(4) Uani 1 1 d . . . . .
Cl3 Cl 0.30799(16) 0.38703(12) 0.0590(2) 0.1016(9) Uani 1 1 d . . . . .
Cl4 Cl 0.26710(16) 0.29995(9) -0.0428(3) 0.0987(8) Uani 1 1 d . . . . .
N1 N 0.6565(2) 0.67882(16) 0.5126(4) 0.0365(11) Uani 1 1 d . . . . .
N2 N 0.6974(2) 0.62656(15) 0.3623(3) 0.0276(9) Uani 1 1 d . . . . .
N3 N 0.7226(2) 0.59600(16) 0.2923(3) 0.0308(9) Uani 1 1 d . . . . .
N4 N 0.8271(2) 0.68827(15) 0.5207(4) 0.0316(10) Uani 1 1 d . . . . .
N5 N 0.8012(2) 0.62356(16) 0.6600(3) 0.0304(9) Uani 1 1 d . . . . .
N6 N 0.7854(2) 0.58655(16) 0.7214(4) 0.0342(10) Uani 1 1 d . . . . .
N7 N 1.0635(3) 0.69314(16) 0.4800(4) 0.0376(11) Uani 1 1 d . . . . .
H7 H 1.0701 0.7102 0.4241 0.045 Uiso 1 1 calc R . . . .
N8 N 0.8807(3) 0.43218(16) 0.7991(3) 0.0369(11) Uani 1 1 d . . . . .
H8 H 0.8598 0.4052 0.7937 0.044 Uiso 1 1 calc R . . . .
N9 N 0.6180(3) 0.4594(3) 0.1748(5) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.6458 0.4365 0.1647 0.087 Uiso 1 1 calc R . . . .
N10 N 0.4303(6) 0.6717(5) 0.6311(11) 0.135(4) Uani 1 1 d D U . . .
H10 H 0.4286 0.6845 0.6939 0.162 Uiso 1 1 calc R . . . .
O1 O 0.80147(18) 0.58776(13) 0.4306(3) 0.0299(8) Uani 1 1 d . . . . .
O2 O 0.70042(19) 0.58029(14) 0.5911(3) 0.0365(9) Uani 1 1 d . . . . .
O3 O 0.96155(18) 0.56308(12) 0.6251(3) 0.0279(7) Uani 1 1 d . . . . .
O4 O 0.5290(2) 0.5604(2) 0.4179(6) 0.0712(15) Uani 1 1 d . U . . .
O5 O 0.5220(5) 0.4023(3) -0.1201(9) 0.118(3) Uani 1 1 d . . . . .
O6 O 0.4735(4) 0.3282(3) -0.1349(6) 0.105(3) Uani 1 1 d . . . . .
O7 O 0.5556(5) 0.3489(3) -0.2418(7) 0.118(3) Uani 1 1 d . U . . .
O8 O 0.5808(5) 0.3364(4) -0.0647(8) 0.129(3) Uani 1 1 d . . . . .
O9 O 0.9349(4) 0.3231(2) 1.0017(4) 0.0754(17) Uani 1 1 d . . . . .
O10 O 0.8864(5) 0.2785(3) 1.1303(7) 0.083(3) Uani 0.792(16) 1 d . U P A 1
O11 O 0.9920(6) 0.3060(5) 1.1561(9) 0.109(4) Uani 0.792(16) 1 d . U P A 1
O12 O 0.9082(7) 0.3566(4) 1.1689(11) 0.087(4) Uani 0.792(16) 1 d . . P A 1
O10A O 0.9473(14) 0.2799(7) 1.1572(15) 0.044(7) Uani 0.208(16) 1 d . U P A 2
O11A O 0.990(3) 0.345(2) 1.143(4) 0.14(2) Uani 0.208(16) 1 d . U P A 2
O12A O 0.8914(16) 0.3572(13) 1.125(2) 0.046(7) Uani 0.208(16) 1 d . U P A 2
O13 O 0.8267(3) 0.34348(18) 0.8501(4) 0.0619(14) Uani 1 1 d . . . . .
H13 H 0.8551 0.3330 0.8955 0.093 Uiso 1 1 calc GR . . . .
O14 O 0.6730(5) 0.3788(5) 0.0796(7) 0.131(4) Uani 1 1 d . U . . .
H14 H 0.6427 0.3594 0.0649 0.197 Uiso 1 1 calc GR . . . .
O15 O 0.8770(4) 0.5724(2) 0.9009(5) 0.0769(17) Uani 1 1 d . . . . .
H15 H 0.8469 0.5753 0.8524 0.115 Uiso 1 1 calc GR . . . .
C1 C 0.6334(3) 0.7029(2) 0.5894(6) 0.0472(16) Uani 1 1 d . . . . .
C2 C 0.5794(3) 0.7332(3) 0.5790(7) 0.0570(19) Uani 1 1 d . . . . .
H2 H 0.5653 0.7503 0.6374 0.068 Uiso 1 1 calc R . . . .
C3 C 0.5476(3) 0.7371(2) 0.4803(7) 0.0563(18) Uani 1 1 d . . . . .
H3 H 0.5121 0.7585 0.4681 0.068 Uiso 1 1 calc R . . . .
C4 C 0.5676(3) 0.7097(2) 0.3991(6) 0.0455(14) Uani 1 1 d . . . . .
H4 H 0.5444 0.7108 0.3314 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6219(3) 0.68066(19) 0.4174(5) 0.0358(12) Uani 1 1 d . . . . .
C6 C 0.6451(3) 0.6500(2) 0.3364(5) 0.0371(12) Uani 1 1 d . . . . .
H6 H 0.6227 0.6476 0.2683 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7770(2) 0.57729(16) 0.3400(4) 0.0251(10) Uani 1 1 d . . . . .
C8 C 0.8113(3) 0.54100(18) 0.2803(4) 0.0277(10) Uani 1 1 d . . . . .
C10 C 0.8141(3) 0.4899(2) 0.1289(4) 0.0425(14) Uani 1 1 d . . . . .
H10A H 0.7959 0.4801 0.0615 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8706(3) 0.4685(2) 0.1747(4) 0.0391(13) Uani 1 1 d . . . . .
H11 H 0.8905 0.4434 0.1395 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8977(3) 0.48357(19) 0.2714(4) 0.0329(11) Uani 1 1 d . . . . .
H12 H 0.9363 0.4687 0.3021 0.039 Uiso 1 1 calc R . . . .
C13 C 0.8698(3) 0.52037(16) 0.3253(4) 0.0249(10) Uani 1 1 d . . . . .
C9 C 0.7847(3) 0.5255(2) 0.1824(4) 0.0364(12) Uani 1 1 d . . . . .
H9A H 0.7456 0.5396 0.1517 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9021(2) 0.53486(16) 0.4288(4) 0.0239(10) Uani 1 1 d . . . . .
C15 C 0.9435(2) 0.57468(16) 0.4372(4) 0.0245(10) Uani 1 1 d . . . . .
C16 C 0.9565(3) 0.60447(17) 0.3515(4) 0.0262(10) Uani 1 1 d . . . . .
H16 H 0.9377 0.5970 0.2829 0.031 Uiso 1 1 calc R . . . .
C17 C 0.9950(3) 0.64344(17) 0.3640(4) 0.0304(11) Uani 1 1 d . . . . .
C18 C 1.0249(3) 0.65485(17) 0.4666(4) 0.0296(11) Uani 1 1 d . . . . .
C19 C 1.0127(3) 0.62631(17) 0.5529(4) 0.0297(11) Uani 1 1 d . . . . .
H19 H 1.0314 0.6337 0.6217 0.036 Uiso 1 1 calc R . . . .
C20 C 0.9732(3) 0.58745(16) 0.5367(4) 0.0253(10) Uani 1 1 d . . . . .
C21 C 0.9257(3) 0.52265(17) 0.6182(4) 0.0262(10) Uani 1 1 d . . . . .
C22 C 0.9206(3) 0.49928(19) 0.7112(4) 0.0307(11) Uani 1 1 d . . . . .
H22 H 0.9403 0.5115 0.7754 0.037 Uiso 1 1 calc R . . . .
C23 C 0.8856(3) 0.45685(18) 0.7101(4) 0.0290(11) Uani 1 1 d . . . . .
C24 C 0.8526(3) 0.44055(17) 0.6122(4) 0.0286(11) Uani 1 1 d . . . . .
C25 C 0.8582(3) 0.46582(17) 0.5225(4) 0.0275(10) Uani 1 1 d . . . . .
H25 H 0.8361 0.4550 0.4588 0.033 Uiso 1 1 calc R . . . .
C26 C 0.8956(2) 0.50764(16) 0.5196(4) 0.0245(10) Uani 1 1 d . . . . .
C27 C 0.8128(3) 0.39659(19) 0.6143(4) 0.0377(13) Uani 1 1 d . . . . .
H27A H 0.7923 0.3903 0.5435 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.7784 0.4002 0.6640 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.8417 0.3705 0.6368 0.057 Uiso 1 1 calc GR . . . .
C28 C 1.0067(4) 0.6747(2) 0.2719(5) 0.0415(14) Uani 1 1 d . . . . .
H28A H 0.9837 0.6620 0.2077 0.062 Uiso 1 1 calc GR . . . .
H28B H 1.0542 0.6764 0.2627 0.062 Uiso 1 1 calc GR . . . .
H28C H 0.9899 0.7061 0.2855 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.9074(3) 0.4466(2) 0.9045(4) 0.0411(13) Uani 1 1 d . . . . .
H29A H 0.8836 0.4297 0.9582 0.049 Uiso 1 1 calc R . . . .
H29B H 0.8992 0.4804 0.9134 0.049 Uiso 1 1 calc R . . . .
C30 C 0.9805(4) 0.4373(2) 0.9238(5) 0.0483(15) Uani 1 1 d . . . . .
H30A H 0.9955 0.4475 0.9952 0.073 Uiso 1 1 calc R . . . .
H30B H 0.9889 0.4037 0.9168 0.073 Uiso 1 1 calc R . . . .
H30C H 1.0046 0.4545 0.8720 0.073 Uiso 1 1 calc R . . . .
C31 C 1.0950(3) 0.7079(2) 0.5816(5) 0.0433(14) Uani 1 1 d . . . . .
H31A H 1.0639 0.7027 0.6371 0.052 Uiso 1 1 calc R . . . .
H31B H 1.1042 0.7418 0.5789 0.052 Uiso 1 1 calc R . . . .
C32 C 1.1591(4) 0.6822(3) 0.6119(6) 0.0545(17) Uani 1 1 d . . . . .
H32A H 1.1777 0.6936 0.6805 0.082 Uiso 1 1 calc R . . . .
H32B H 1.1503 0.6486 0.6165 0.082 Uiso 1 1 calc R . . . .
H32C H 1.1905 0.6878 0.5582 0.082 Uiso 1 1 calc R . . . .
C33 C 0.8449(3) 0.7183(2) 0.4498(5) 0.0377(13) Uani 1 1 d . . . . .
C34 C 0.8963(3) 0.7508(2) 0.4647(6) 0.0445(15) Uani 1 1 d . . . . .
H34 H 0.9056 0.7724 0.4110 0.053 Uiso 1 1 calc R . . . .
C35 C 0.9322(3) 0.7501(2) 0.5595(5) 0.0427(14) Uani 1 1 d . . . . .
H35 H 0.9673 0.7717 0.5734 0.051 Uiso 1 1 calc R . . . .
C36 C 0.9172(3) 0.7181(2) 0.6351(5) 0.0429(15) Uani 1 1 d . . . . .
H36 H 0.9422 0.7170 0.7012 0.052 Uiso 1 1 calc R . . . .
C37 C 0.8648(3) 0.68733(19) 0.6130(4) 0.0326(12) Uani 1 1 d . . . . .
C38 C 0.8500(3) 0.6506(2) 0.6870(4) 0.0383(13) Uani 1 1 d . . . . .
H38 H 0.8753 0.6468 0.7523 0.046 Uiso 1 1 calc R . . . .
C39 C 0.7317(3) 0.56593(19) 0.6744(4) 0.0322(12) Uani 1 1 d . . . . .
C40 C 0.7071(3) 0.52224(19) 0.7234(4) 0.0341(12) Uani 1 1 d . . . . .
C41 C 0.7432(3) 0.5005(2) 0.8061(5) 0.0420(14) Uani 1 1 d . . . . .
H41 H 0.7827 0.5145 0.8355 0.050 Uiso 1 1 calc R . . . .
C42 C 0.7220(4) 0.4582(2) 0.8464(5) 0.0458(15) Uani 1 1 d . . . . .
H42 H 0.7467 0.4436 0.9037 0.055 Uiso 1 1 calc R . . . .
C43 C 0.6648(3) 0.4377(2) 0.8023(5) 0.0487(16) Uani 1 1 d . . . . .
H43 H 0.6507 0.4085 0.8282 0.058 Uiso 1 1 calc R . . . .
C44 C 0.6284(3) 0.4594(2) 0.7215(6) 0.0473(15) Uani 1 1 d . . . . .
H44 H 0.5884 0.4455 0.6934 0.057 Uiso 1 1 calc R . . . .
C45 C 0.6488(3) 0.5015(2) 0.6798(5) 0.0405(14) Uani 1 1 d . . . . .
C46 C 0.6076(3) 0.5228(2) 0.5900(6) 0.0448(15) Uani 1 1 d . . . . .
C47 C 0.6111(3) 0.5057(2) 0.4863(5) 0.0427(14) Uani 1 1 d . . . . .
C48 C 0.6552(3) 0.4706(2) 0.4580(5) 0.0425(14) Uani 1 1 d . . . . .
H48 H 0.6836 0.4567 0.5120 0.051 Uiso 1 1 calc R . . . .
C49 C 0.6589(3) 0.4555(2) 0.3557(5) 0.0483(16) Uani 1 1 d . . . . .
C50 C 0.6162(3) 0.4756(3) 0.2737(6) 0.0554(19) Uani 1 1 d . . . . .
C51 C 0.5730(4) 0.5119(3) 0.2992(6) 0.059(2) Uani 1 1 d . . . . .
H51 H 0.5454 0.5264 0.2452 0.071 Uiso 1 1 calc R . . . .
C52 C 0.5710(3) 0.5261(2) 0.4015(7) 0.0559(19) Uani 1 1 d . . . . .
C53 C 0.5242(3) 0.5771(2) 0.5145(9) 0.0661(19) Uani 1 1 d . U . . .
C54 C 0.4807(4) 0.6142(3) 0.5237(12) 0.090(4) Uani 1 1 d . . . . .
H54 H 0.4556 0.6256 0.4630 0.108 Uiso 1 1 calc R . . . .
C55 C 0.4741(4) 0.6335(4) 0.6161(11) 0.082(3) Uani 1 1 d . U . . .
C56 C 0.5096(5) 0.6179(4) 0.7125(9) 0.084(3) Uani 1 1 d . U . . .
C57 C 0.5545(4) 0.5797(3) 0.7047(9) 0.076(3) Uani 1 1 d . . . . .
H57 H 0.5790 0.5685 0.7662 0.091 Uiso 1 1 calc R . . . .
C58 C 0.5624(3) 0.5588(2) 0.6076(7) 0.059(2) Uani 1 1 d . . . . .
C59 C 0.7056(4) 0.4185(3) 0.3280(6) 0.0566(18) Uani 1 1 d . . . . .
H59A H 0.7263 0.4047 0.3927 0.085 Uiso 1 1 calc GR . . . .
H59B H 0.7398 0.4321 0.2865 0.085 Uiso 1 1 calc GR . . . .
H59C H 0.6817 0.3943 0.2863 0.085 Uiso 1 1 calc GR . . . .
C60 C 0.5063(6) 0.6388(4) 0.8225(11) 0.106(4) Uani 1 1 d . U . . .
H60A H 0.5380 0.6227 0.8720 0.159 Uiso 1 1 calc GR . . . .
H60B H 0.4616 0.6350 0.8457 0.159 Uiso 1 1 calc GR . . . .
H60C H 0.5173 0.6721 0.8206 0.159 Uiso 1 1 calc GR . . . .
C61 C 0.5778(4) 0.4764(5) 0.0822(7) 0.084(3) Uani 1 1 d . . . . .
H61A H 0.5329 0.4836 0.1032 0.101 Uiso 1 1 calc R . . . .
H61B H 0.5739 0.4512 0.0285 0.101 Uiso 1 1 calc R . . . .
C62 C 0.6056(4) 0.5185(4) 0.0344(7) 0.082(3) Uani 1 1 d . . . . .
H62A H 0.5768 0.5282 -0.0269 0.124 Uiso 1 1 calc R . . . .
H62B H 0.6087 0.5438 0.0866 0.124 Uiso 1 1 calc R . . . .
H62C H 0.6497 0.5115 0.0119 0.124 Uiso 1 1 calc R . . . .
C63 C 0.3878(9) 0.6897(7) 0.5400(14) 0.169(5) Uani 1 1 d D U . . .
H63A H 0.4161 0.7058 0.4910 0.202 Uiso 1 1 calc R . . . .
H63B H 0.3668 0.6628 0.5017 0.202 Uiso 1 1 calc R . . . .
C64 C 0.3360(9) 0.7220(7) 0.5690(17) 0.188(6) Uani 1 1 d D U . . .
H64A H 0.3102 0.7323 0.5050 0.281 Uiso 1 1 calc R . . . .
H64B H 0.3070 0.7061 0.6159 0.281 Uiso 1 1 calc R . . . .
H64C H 0.3563 0.7491 0.6053 0.281 Uiso 1 1 calc R . . . .
C65 C 0.7330(6) 0.3572(6) 0.0774(10) 0.114(4) Uani 1 1 d . U . . .
H65A H 0.7491 0.3602 0.0067 0.170 Uiso 1 1 calc GR . . . .
H65B H 0.7283 0.3240 0.0945 0.170 Uiso 1 1 calc GR . . . .
H65C H 0.7646 0.3718 0.1294 0.170 Uiso 1 1 calc GR . . . .
C66 C 0.7844(6) 0.3081(3) 0.8159(9) 0.083(3) Uani 1 1 d . . . . .
H66A H 0.7476 0.3212 0.7713 0.125 Uiso 1 1 calc GR . . . .
H66B H 0.7674 0.2924 0.8770 0.125 Uiso 1 1 calc GR . . . .
H66C H 0.8083 0.2854 0.7749 0.125 Uiso 1 1 calc GR . . . .
C67 C 0.3141(5) 0.3503(4) -0.0525(7) 0.077(3) Uani 1 1 d . . . . .
H67A H 0.2988 0.3676 -0.1173 0.093 Uiso 1 1 calc R . . . .
H67B H 0.3610 0.3417 -0.0584 0.093 Uiso 1 1 calc R . . . .
C68 C 0.8735(5) 0.6079(3) 0.9705(6) 0.076(3) Uani 1 1 d . . . . .
H68A H 0.8301 0.6230 0.9602 0.114 Uiso 1 1 calc GR . . . .
H68B H 0.9081 0.6308 0.9589 0.114 Uiso 1 1 calc GR . . . .
H68C H 0.8796 0.5958 1.0427 0.114 Uiso 1 1 calc GR . . . .
O1W O 0.5804(8) 0.2472(6) -0.2780(16) 0.087(7) Uani 0.42(2) 1 d . . P B 1
O1WA O 0.6310(16) 0.2459(13) -0.337(3) 0.244(17) Uani 0.58(2) 1 d . . 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 2.242(5) . ?
Fe1 N2 2.104(4) . ?
Fe1 N4 2.268(4) . ?
Fe1 N5 2.118(5) . ?
Fe1 O1 2.052(4) . ?
Fe1 O2 2.070(4) . ?
Br1 C1 1.903(7) . ?
Br2 C33 1.900(6) . ?
Cl1 O5 1.443(8) . ?
Cl1 O6 1.377(6) . ?
Cl1 O7 1.442(9) . ?
Cl1 O8 1.402(8) . ?
Cl2 O9 1.413(6) . ?
Cl2 O10 1.449(8) . ?
Cl2 O11 1.416(11) . ?
Cl2 O12 1.400(10) . ?
Cl2 O10A 1.285(18) . ?
Cl2 O11A 1.50(6) . ?
Cl2 O12A 1.37(3) . ?
Cl3 C67 1.775(10) . ?
Cl4 C67 1.739(11) . ?
N1 C1 1.309(8) . ?
N1 C5 1.355(8) . ?
N2 N3 1.372(6) . ?
N2 C6 1.281(7) . ?
N3 C7 1.333(7) . ?
N4 C33 1.313(8) . ?
N4 C37 1.353(8) . ?
N5 N6 1.368(7) . ?
N5 C38 1.285(7) . ?
N6 C39 1.342(7) . ?
N7 H7 0.8800 . ?
N7 C18 1.351(7) . ?
N7 C31 1.460(8) . ?
N8 H8 0.8800 . ?
N8 C23 1.341(7) . ?
N8 C29 1.467(7) . ?
N9 H9 0.8800 . ?
N9 C50 1.342(10) . ?
N9 C61 1.465(11) . ?
N10 H10 0.8800 . ?
N10 C55 1.431(15) . ?
N10 C63 1.484(15) . ?
O1 C7 1.257(6) . ?
O2 C39 1.263(7) . ?
O3 C20 1.357(6) . ?
O3 C21 1.367(6) . ?
O4 C52 1.328(10) . ?
O4 C53 1.325(12) . ?
O13 H13 0.8400 . ?
O13 C66 1.378(10) . ?
O14 H14 0.8400 . ?
O14 C65 1.370(14) . ?
O15 H15 0.8400 . ?
O15 C68 1.353(10) . ?
C1 C2 1.396(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C5 C6 1.455(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.488(7) . ?
C8 C13 1.410(7) . ?
C8 C9 1.393(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.391(9) . ?
C10 C9 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(7) . ?
C13 C14 1.485(7) . ?
C9 H9A 0.9500 . ?
C14 C15 1.416(7) . ?
C14 C26 1.405(7) . ?
C15 C16 1.422(7) . ?
C15 C20 1.408(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(8) . ?
C17 C18 1.435(8) . ?
C17 C28 1.504(7) . ?
C18 C19 1.403(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(7) . ?
C21 C22 1.367(7) . ?
C21 C26 1.420(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(8) . ?
C23 C24 1.447(8) . ?
C24 C25 1.360(7) . ?
C24 C27 1.497(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.510(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.400(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(7) . ?
C37 C38 1.456(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.499(7) . ?
C40 C41 1.384(9) . ?
C40 C45 1.402(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(9) . ?
C45 C46 1.496(10) . ?
C46 C47 1.411(10) . ?
C46 C58 1.408(9) . ?
C47 C48 1.411(9) . ?
C47 C52 1.427(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(10) . ?
C49 C50 1.427(10) . ?
C49 C59 1.480(11) . ?
C50 C51 1.411(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(12) . ?
C53 C54 1.392(11) . ?
C53 C58 1.464(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.312(16) . ?
C55 C56 1.445(16) . ?
C56 C57 1.434(14) . ?
C56 C60 1.525(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.481(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.466(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 100.44(16) . . ?
N2 Fe1 N1 73.61(17) . . ?
N2 Fe1 N4 113.24(17) . . ?
N2 Fe1 N5 166.71(18) . . ?
N5 Fe1 N1 117.09(18) . . ?
N5 Fe1 N4 73.92(17) . . ?
O1 Fe1 N1 147.09(16) . . ?
O1 Fe1 N2 73.48(15) . . ?
O1 Fe1 N4 92.59(16) . . ?
O1 Fe1 N5 95.49(16) . . ?
O1 Fe1 O2 93.37(16) . . ?
O2 Fe1 N1 91.89(17) . . ?
O2 Fe1 N2 99.62(16) . . ?
O2 Fe1 N4 146.94(17) . . ?
O2 Fe1 N5 73.15(16) . . ?
O6 Cl1 O5 112.1(6) . . ?
O6 Cl1 O7 109.3(5) . . ?
O6 Cl1 O8 112.0(6) . . ?
O7 Cl1 O5 106.6(6) . . ?
O8 Cl1 O5 108.9(7) . . ?
O8 Cl1 O7 107.7(7) . . ?
O9 Cl2 O10 109.9(5) . . ?
O9 Cl2 O11 105.9(6) . . ?
O9 Cl2 O11A 95(2) . . ?
O11 Cl2 O10 105.8(7) . . ?
O12 Cl2 O9 119.0(6) . . ?
O12 Cl2 O10 109.4(6) . . ?
O12 Cl2 O11 105.9(8) . . ?
O10A Cl2 O9 119.2(10) . . ?
O10A Cl2 O11A 96(3) . . ?
O10A Cl2 O12A 142.1(17) . . ?
O12A Cl2 O9 97.6(13) . . ?
O12A Cl2 O11A 90(3) . . ?
C1 N1 Fe1 129.7(5) . . ?
C1 N1 C5 116.9(5) . . ?
C5 N1 Fe1 113.4(3) . . ?
N3 N2 Fe1 118.4(3) . . ?
C6 N2 Fe1 121.1(4) . . ?
C6 N2 N3 120.5(5) . . ?
C7 N3 N2 107.2(4) . . ?
C33 N4 Fe1 131.2(4) . . ?
C33 N4 C37 116.1(5) . . ?
C37 N4 Fe1 112.6(3) . . ?
N6 N5 Fe1 118.3(3) . . ?
C38 N5 Fe1 120.1(4) . . ?
C38 N5 N6 121.5(5) . . ?
C39 N6 N5 107.6(5) . . ?
C18 N7 H7 118.0 . . ?
C18 N7 C31 124.0(5) . . ?
C31 N7 H7 118.0 . . ?
C23 N8 H8 117.4 . . ?
C23 N8 C29 125.1(5) . . ?
C29 N8 H8 117.4 . . ?
C50 N9 H9 117.1 . . ?
C50 N9 C61 125.8(9) . . ?
C61 N9 H9 117.1 . . ?
C55 N10 H10 120.2 . . ?
C55 N10 C63 119.6(13) . . ?
C63 N10 H10 120.2 . . ?
C7 O1 Fe1 115.2(3) . . ?
C39 O2 Fe1 114.9(3) . . ?
C20 O3 C21 120.4(4) . . ?
C53 O4 C52 120.1(7) . . ?
C66 O13 H13 109.5 . . ?
C65 O14 H14 109.5 . . ?
C68 O15 H15 109.5 . . ?
N1 C1 Br1 117.3(5) . . ?
N1 C1 C2 125.3(7) . . ?
C2 C1 Br1 117.4(5) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.9(6) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 122.4(6) . . ?
N2 C6 C5 116.0(5) . . ?
N2 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
N3 C7 C8 116.9(4) . . ?
O1 C7 N3 125.5(4) . . ?
O1 C7 C8 117.6(4) . . ?
C13 C8 C7 119.9(5) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 C13 119.3(5) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 C14 123.1(4) . . ?
C12 C13 C8 118.4(5) . . ?
C12 C13 C14 118.4(5) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9A 119.4 . . ?
C15 C14 C13 120.9(4) . . ?
C26 C14 C13 120.6(4) . . ?
C26 C14 C15 118.3(4) . . ?
C14 C15 C16 124.5(5) . . ?
C20 C15 C14 119.4(4) . . ?
C20 C15 C16 116.1(5) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 C28 121.2(5) . . ?
C18 C17 C28 119.3(5) . . ?
N7 C18 C17 120.2(5) . . ?
N7 C18 C19 120.5(5) . . ?
C19 C18 C17 119.4(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
O3 C20 C15 121.3(4) . . ?
O3 C20 C19 115.1(4) . . ?
C19 C20 C15 123.4(5) . . ?
O3 C21 C22 115.6(4) . . ?
O3 C21 C26 120.4(4) . . ?
C22 C21 C26 124.0(5) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
N8 C23 C22 121.0(5) . . ?
N8 C23 C24 119.8(5) . . ?
C22 C23 C24 119.2(5) . . ?
C23 C24 C27 118.2(5) . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 C27 122.7(5) . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.2(5) . . ?
C26 C25 H25 118.4 . . ?
C14 C26 C21 119.7(5) . . ?
C14 C26 C25 124.8(5) . . ?
C25 C26 C21 115.4(4) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 108.9 . . ?
N8 C29 H29B 108.9 . . ?
N8 C29 C30 113.1(5) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 108.9 . . ?
N7 C31 H31B 108.9 . . ?
N7 C31 C32 113.3(5) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 Br2 116.9(4) . . ?
N4 C33 C34 125.6(6) . . ?
C34 C33 Br2 117.5(5) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.1(6) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 118.9(6) . . ?
C37 C36 H36 120.5 . . ?
N4 C37 C36 122.5(6) . . ?
N4 C37 C38 116.3(5) . . ?
C36 C37 C38 121.1(6) . . ?
N5 C38 C37 116.9(5) . . ?
N5 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
N6 C39 C40 117.8(5) . . ?
O2 C39 N6 125.0(5) . . ?
O2 C39 C40 117.2(5) . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 C45 119.6(5) . . ?
C45 C40 C39 119.1(6) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(7) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(6) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C46 122.6(5) . . ?
C44 C45 C40 118.9(6) . . ?
C44 C45 C46 118.5(6) . . ?
C47 C46 C45 120.4(6) . . ?
C58 C46 C45 120.9(7) . . ?
C58 C46 C47 118.6(7) . . ?
C46 C47 C52 119.9(7) . . ?
C48 C47 C46 124.1(6) . . ?
C48 C47 C52 115.9(7) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.9(6) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C50 119.4(7) . . ?
C48 C49 C59 121.9(6) . . ?
C50 C49 C59 118.8(7) . . ?
N9 C50 C49 119.1(8) . . ?
N9 C50 C51 121.9(7) . . ?
C51 C50 C49 118.9(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
O4 C52 C47 121.4(8) . . ?
O4 C52 C51 115.7(7) . . ?
C51 C52 C47 122.9(7) . . ?
O4 C53 C54 116.2(10) . . ?
O4 C53 C58 123.3(7) . . ?
C54 C53 C58 120.5(10) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(12) . . ?
C55 C54 H54 119.9 . . ?
N10 C55 C56 113.6(11) . . ?
C54 C55 N10 122.9(12) . . ?
C54 C55 C56 123.5(10) . . ?
C55 C56 C60 127.1(11) . . ?
C57 C56 C55 117.3(9) . . ?
C57 C56 C60 115.6(11) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(10) . . ?
C58 C57 H57 119.9 . . ?
C46 C58 C53 116.5(8) . . ?
C57 C58 C46 125.0(9) . . ?
C57 C58 C53 118.4(8) . . ?
C49 C59 H59A 109.5 . . ?
C49 C59 H59B 109.5 . . ?
C49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 H61A 108.9 . . ?
N9 C61 H61B 108.9 . . ?
N9 C61 C62 113.2(8) . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C63 H63A 108.7 . . ?
N10 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 N10 114.2(15) . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O14 C65 H65A 109.5 . . ?
O14 C65 H65B 109.5 . . ?
O14 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 C66 H66A 109.5 . . ?
O13 C66 H66B 109.5 . . ?
O13 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Cl3 C67 H67A 109.4 . . ?
Cl3 C67 H67B 109.4 . . ?
Cl4 C67 Cl3 111.3(5) . . ?
Cl4 C67 H67A 109.4 . . ?
Cl4 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O15 C68 H68A 109.5 . . ?
O15 C68 H68B 109.5 . . ?
O15 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_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 3.880
_oxdiff_exptl_absorpt_empirical_full_min 0.461
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1891018'
loop_
_audit_author_name
_audit_author_address
xx
;Tsinghua University
China
;
_audit_update_record             
;
2019-01-24 deposited with the CCDC.	2019-03-14 downloaded from the CCDC.
;
#============================================================

# start Validation Reply Form
_vrf_PLAT260_I                   
;
PROBLEM: Large Average Ueq of Residue Including      O1WA      0.283 Check
RESPONSE: These alerts are generated because there is a large 
amount of disorder in the structure.  
;
_vrf_PLAT220_I                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.9 Ratio
RESPONSE: The quality of the crystal is not 
very good and  are 
efflorescent.
;
# end Validation Reply Form
#======================================================================data_1-173k
_audit_creation_date             2019-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H60 Br2 Fe N10 O4, 2(Cl O4), C H2 Cl2, 3(C H4 O), O'
_chemical_formula_sum            'C68 H76 Br2 Cl4 Fe N10 O16'
_chemical_formula_weight         1646.85
_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'
Br Br -0.6763 1.2805 '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                   20.3424(6)
_cell_length_b                   28.6600(9)
_cell_length_c                   12.6888(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.166(2)
_cell_angle_gamma                90
_cell_volume                     7378.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.8510
_cell_measurement_theta_min      3.4925
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.776
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9823
_reflns_number_total             12539
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.401
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12539
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1681P)²+18.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N10-C64
 2.48 with sigma of 0.02
 C63-C64
 1.5 with sigma of 0.01
 N10-C63
 1.46 with sigma of 0.01
3. Rigid bond restraints
 C53, O4, Cl2, O12A, C63, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(Cl2) \\sim Ueq, Uanis(O1WA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C60) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.001
5. Others
 Sof(O1WA)=1-FVAR(1)
 Sof(O1W)=FVAR(1)
 Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(2)
 Sof(O10)=Sof(O11)=Sof(O12)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C61(H61A,H61B), C63(H63A,H63B), C67(H67A,H67B)
6.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C62(H62A,H62B,H62C)
6.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N9(H9), N10(H10), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10A),
 C11(H11), C12(H12), C9(H9A), C16(H16), C19(H19), C22(H22), C25(H25), C34(H34),
 C35(H35), C36(H36), C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48),
  C51(H51), C54(H54), C57(H57)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C)
6.e Idealised tetrahedral OH refined as rotating group:
 O13(H13), O14(H14), 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 0.74685(4) 0.63278(3) 0.51381(7) 0.0370(2) Uani 1 1 d . . . . .
Br1 Br 0.67729(4) 0.69572(4) 0.72664(7) 0.0814(3) Uani 1 1 d . . . . .
Br2 Br 0.79861(5) 0.71573(4) 0.31616(8) 0.0904(4) Uani 1 1 d . . . . .
Cl1 Cl 0.53127(12) 0.35255(9) -0.13699(18) 0.0830(6) Uani 1 1 d . . . . .
Cl2 Cl 0.92926(10) 0.31841(6) 1.11049(13) 0.0639(5) Uani 1 1 d . U . . .
Cl3 Cl 0.30953(19) 0.38663(15) 0.0590(3) 0.1311(12) Uani 1 1 d . . . . .
Cl4 Cl 0.2662(2) 0.30099(12) -0.0433(3) 0.1263(11) Uani 1 1 d . . . . .
N1 N 0.6576(3) 0.67882(18) 0.5135(5) 0.0492(12) Uani 1 1 d . . . . .
N2 N 0.6981(2) 0.62603(17) 0.3626(4) 0.0407(11) Uani 1 1 d . . . . .
N3 N 0.7226(2) 0.59523(18) 0.2926(4) 0.0431(11) Uani 1 1 d . . . . .
N4 N 0.8276(2) 0.68762(17) 0.5224(4) 0.0429(11) Uani 1 1 d . . . . .
N5 N 0.8015(2) 0.62327(17) 0.6611(4) 0.0419(11) Uani 1 1 d . . . . .
N6 N 0.7853(3) 0.58630(18) 0.7218(4) 0.0460(12) Uani 1 1 d . . . . .
N7 N 1.0630(3) 0.69234(17) 0.4798(4) 0.0480(12) Uani 1 1 d . . . . .
H7 H 1.0695 0.7092 0.4235 0.058 Uiso 1 1 calc R . . . .
N8 N 0.8810(3) 0.43246(18) 0.8002(4) 0.0476(12) Uani 1 1 d . . . . .
H8 H 0.8606 0.4054 0.7948 0.057 Uiso 1 1 calc R . . . .
N9 N 0.6177(4) 0.4603(3) 0.1740(5) 0.084(2) Uani 1 1 d . . . . .
H9 H 0.6456 0.4377 0.1633 0.101 Uiso 1 1 calc R . . . .
N10 N 0.4308(5) 0.6720(4) 0.6278(11) 0.130(4) Uani 1 1 d D U . . .
H10 H 0.4308 0.6866 0.6889 0.156 Uiso 1 1 calc R . . . .
O1 O 0.80173(19) 0.58735(15) 0.4310(3) 0.0421(9) Uani 1 1 d . . . . .
O2 O 0.7008(2) 0.58019(16) 0.5925(3) 0.0477(10) Uani 1 1 d . . . . .
O3 O 0.9620(2) 0.56263(13) 0.6256(3) 0.0403(9) Uani 1 1 d . . . . .
O4 O 0.5291(3) 0.5605(2) 0.4179(6) 0.0768(16) Uani 1 1 d . U . . .
O5 O 0.5215(5) 0.4015(3) -0.1173(10) 0.145(4) Uani 1 1 d . . . . .
O6 O 0.4739(5) 0.3282(4) -0.1343(7) 0.139(4) Uani 1 1 d . . . . .
O7 O 0.5570(5) 0.3475(4) -0.2402(8) 0.133(3) Uani 1 1 d . U . . .
O8 O 0.5796(5) 0.3352(5) -0.0626(9) 0.163(4) Uani 1 1 d . . . . .
O9 O 0.9356(4) 0.3228(3) 0.9993(5) 0.102(2) Uani 1 1 d . . . . .
O10 O 0.9022(8) 0.2772(5) 1.1420(11) 0.102(4) Uani 0.636(18) 1 d . U P A 1
O11 O 0.9955(7) 0.3124(5) 1.1508(11) 0.116(5) Uani 0.636(18) 1 d . U P A 1
O12 O 0.9002(8) 0.3548(3) 1.1550(13) 0.100(5) Uani 0.636(18) 1 d . . P A 1
O10A O 0.9601(9) 0.2824(6) 1.1574(14) 0.080(6) Uani 0.364(18) 1 d . U P A 2
O11A O 0.9353(17) 0.3591(12) 1.172(3) 0.123(11) Uani 0.364(18) 1 d . U P A 2
O12A O 0.8683(12) 0.2819(7) 1.1140(17) 0.086(5) Uani 0.364(18) 1 d . U P A 2
O13 O 0.8273(3) 0.3435(2) 0.8508(5) 0.0783(17) Uani 1 1 d . . . . .
H13 H 0.8655 0.3326 0.8623 0.117 Uiso 1 1 calc GR . . . .
O14 O 0.6725(5) 0.3782(4) 0.0794(8) 0.135(3) Uani 1 1 d . U . . .
H14 H 0.6440 0.3590 0.0966 0.202 Uiso 1 1 calc GR . . . .
O15 O 0.8769(4) 0.5722(3) 0.9012(6) 0.098(2) Uani 1 1 d . . . . .
H15 H 0.8471 0.5748 0.8521 0.148 Uiso 1 1 calc GR . . . .
C1 C 0.6339(3) 0.7032(3) 0.5892(7) 0.0588(18) Uani 1 1 d . . . . .
C2 C 0.5808(4) 0.7331(3) 0.5785(7) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.5669 0.7506 0.6366 0.085 Uiso 1 1 calc R . . . .
C3 C 0.5486(4) 0.7365(3) 0.4787(8) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.5129 0.7577 0.4661 0.084 Uiso 1 1 calc R . . . .
C4 C 0.5682(4) 0.7094(3) 0.3989(7) 0.0623(18) Uani 1 1 d . . . . .
H4 H 0.5451 0.7104 0.3311 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6222(3) 0.6802(2) 0.4175(5) 0.0484(14) Uani 1 1 d . . . . .
C6 C 0.6455(3) 0.6493(2) 0.3362(5) 0.0496(15) Uani 1 1 d . . . . .
H6 H 0.6230 0.6466 0.2681 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7771(3) 0.57659(19) 0.3401(4) 0.0371(12) Uani 1 1 d . . . . .
C8 C 0.8109(3) 0.5405(2) 0.2807(4) 0.0376(12) Uani 1 1 d . . . . .
C10 C 0.8134(4) 0.4890(3) 0.1309(5) 0.0553(17) Uani 1 1 d . . . . .
H10A H 0.7949 0.4790 0.0638 0.066 Uiso 1 1 calc R . . . .
C11 C 0.8699(3) 0.4678(2) 0.1760(5) 0.0497(15) Uani 1 1 d . . . . .
H11 H 0.8897 0.4428 0.1406 0.060 Uiso 1 1 calc R . . . .
C12 C 0.8973(3) 0.4832(2) 0.2727(4) 0.0434(13) Uani 1 1 d . . . . .
H12 H 0.9360 0.4685 0.3033 0.052 Uiso 1 1 calc R . . . .
C13 C 0.8693(3) 0.51965(19) 0.3260(4) 0.0361(11) Uani 1 1 d . . . . .
C9 C 0.7842(3) 0.5245(2) 0.1833(5) 0.0465(14) Uani 1 1 d . . . . .
H9A H 0.7449 0.5383 0.1525 0.056 Uiso 1 1 calc R . . . .
C14 C 0.9022(3) 0.53453(19) 0.4296(4) 0.0350(11) Uani 1 1 d . . . . .
C15 C 0.9432(3) 0.57407(19) 0.4371(4) 0.0366(12) Uani 1 1 d . . . . .
C16 C 0.9560(3) 0.60391(19) 0.3521(4) 0.0387(12) Uani 1 1 d . . . . .
H16 H 0.9370 0.5964 0.2836 0.046 Uiso 1 1 calc R . . . .
C17 C 0.9942(3) 0.6429(2) 0.3636(5) 0.0413(13) Uani 1 1 d . . . . .
C18 C 1.0247(3) 0.65432(19) 0.4672(5) 0.0405(12) Uani 1 1 d . . . . .
C19 C 1.0129(3) 0.6256(2) 0.5531(5) 0.0424(13) Uani 1 1 d . . . . .
H19 H 1.0324 0.6325 0.6217 0.051 Uiso 1 1 calc R . . . .
C20 C 0.9729(3) 0.58738(18) 0.5369(4) 0.0350(11) Uani 1 1 d . . . . .
C21 C 0.9254(3) 0.52283(19) 0.6187(4) 0.0369(12) Uani 1 1 d . . . . .
C22 C 0.9207(3) 0.4991(2) 0.7113(4) 0.0423(13) Uani 1 1 d . . . . .
H22 H 0.9412 0.5110 0.7755 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8856(3) 0.4573(2) 0.7106(4) 0.0402(12) Uani 1 1 d . . . . .
C24 C 0.8525(3) 0.4406(2) 0.6132(4) 0.0398(12) Uani 1 1 d . . . . .
C25 C 0.8579(3) 0.4656(2) 0.5234(4) 0.0399(12) Uani 1 1 d . . . . .
H25 H 0.8357 0.4548 0.4597 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8955(3) 0.50736(19) 0.5208(4) 0.0356(11) Uani 1 1 d . . . . .
C27 C 0.8129(4) 0.3970(2) 0.6155(5) 0.0508(15) Uani 1 1 d . . . . .
H27A H 0.7933 0.3901 0.5443 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.7778 0.4010 0.6637 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.8414 0.3710 0.6400 0.076 Uiso 1 1 calc GR . . . .
C28 C 1.0058(4) 0.6741(2) 0.2719(5) 0.0546(16) Uani 1 1 d . . . . .
H28A H 0.9846 0.6607 0.2070 0.082 Uiso 1 1 calc GR . . . .
H28B H 1.0533 0.6770 0.2648 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.9872 0.7050 0.2839 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.9073(4) 0.4468(3) 0.9053(4) 0.0526(16) Uani 1 1 d . . . . .
H29A H 0.8834 0.4299 0.9589 0.063 Uiso 1 1 calc R . . . .
H29B H 0.8992 0.4806 0.9141 0.063 Uiso 1 1 calc R . . . .
C30 C 0.9805(4) 0.4373(3) 0.9248(5) 0.0625(18) Uani 1 1 d . . . . .
H30A H 0.9955 0.4476 0.9963 0.094 Uiso 1 1 calc R . . . .
H30B H 0.9888 0.4038 0.9178 0.094 Uiso 1 1 calc R . . . .
H30C H 1.0046 0.4545 0.8730 0.094 Uiso 1 1 calc R . . . .
C31 C 1.0947(4) 0.7075(2) 0.5811(5) 0.0543(16) Uani 1 1 d . . . . .
H31A H 1.0636 0.7029 0.6368 0.065 Uiso 1 1 calc R . . . .
H31B H 1.1043 0.7413 0.5773 0.065 Uiso 1 1 calc R . . . .
C32 C 1.1584(4) 0.6815(3) 0.6122(7) 0.070(2) Uani 1 1 d . . . . .
H32A H 1.1772 0.6931 0.6805 0.105 Uiso 1 1 calc R . . . .
H32B H 1.1491 0.6481 0.6178 0.105 Uiso 1 1 calc R . . . .
H32C H 1.1898 0.6865 0.5584 0.105 Uiso 1 1 calc R . . . .
C33 C 0.8450(3) 0.7176(2) 0.4508(6) 0.0521(15) Uani 1 1 d . . . . .
C34 C 0.8961(3) 0.7497(2) 0.4659(6) 0.0571(17) Uani 1 1 d . . . . .
H34 H 0.9057 0.7712 0.4122 0.069 Uiso 1 1 calc R . . . .
C35 C 0.9319(3) 0.7491(2) 0.5618(6) 0.0569(17) Uani 1 1 d . . . . .
H35 H 0.9669 0.7707 0.5760 0.068 Uiso 1 1 calc R . . . .
C36 C 0.9170(3) 0.7171(2) 0.6376(5) 0.0533(16) Uani 1 1 d . . . . .
H36 H 0.9418 0.7159 0.7039 0.064 Uiso 1 1 calc R . . . .
C37 C 0.8651(3) 0.6866(2) 0.6150(5) 0.0449(13) Uani 1 1 d . . . . .
C38 C 0.8498(3) 0.6494(2) 0.6882(5) 0.0498(15) Uani 1 1 d . . . . .
H38 H 0.8750 0.6451 0.7535 0.060 Uiso 1 1 calc R . . . .
C39 C 0.7316(3) 0.5655(2) 0.6756(4) 0.0420(13) Uani 1 1 d . . . . .
C40 C 0.7070(3) 0.5226(2) 0.7239(5) 0.0449(14) Uani 1 1 d . . . . .
C41 C 0.7426(4) 0.5003(2) 0.8066(5) 0.0523(15) Uani 1 1 d . . . . .
H41 H 0.7822 0.5140 0.8364 0.063 Uiso 1 1 calc R . . . .
C42 C 0.7213(4) 0.4581(3) 0.8469(5) 0.0584(17) Uani 1 1 d . . . . .
H42 H 0.7461 0.4433 0.9037 0.070 Uiso 1 1 calc R . . . .
C43 C 0.6639(4) 0.4382(3) 0.8036(6) 0.0630(19) Uani 1 1 d . . . . .
H43 H 0.6492 0.4093 0.8303 0.076 Uiso 1 1 calc R . . . .
C44 C 0.6278(4) 0.4599(3) 0.7218(6) 0.0594(18) Uani 1 1 d . . . . .
H44 H 0.5882 0.4458 0.6931 0.071 Uiso 1 1 calc R . . . .
C45 C 0.6480(3) 0.5019(2) 0.6800(5) 0.0503(15) Uani 1 1 d . . . . .
C46 C 0.6073(3) 0.5231(2) 0.5905(6) 0.0538(16) Uani 1 1 d . . . . .
C47 C 0.6110(3) 0.5060(2) 0.4870(6) 0.0516(15) Uani 1 1 d . . . . .
C48 C 0.6546(3) 0.4707(2) 0.4591(5) 0.0523(15) Uani 1 1 d . . . . .
H48 H 0.6827 0.4567 0.5132 0.063 Uiso 1 1 calc R . . . .
C49 C 0.6583(4) 0.4557(3) 0.3563(5) 0.0578(18) Uani 1 1 d . . . . .
C50 C 0.6157(4) 0.4762(3) 0.2754(6) 0.066(2) Uani 1 1 d . . . . .
C51 C 0.5729(4) 0.5117(3) 0.3006(6) 0.069(2) Uani 1 1 d . . . . .
H51 H 0.5448 0.5257 0.2465 0.083 Uiso 1 1 calc R . . . .
C52 C 0.5711(3) 0.5265(3) 0.4027(7) 0.065(2) Uani 1 1 d . . . . .
C53 C 0.5241(3) 0.5773(3) 0.5140(10) 0.077(2) Uani 1 1 d . U . . .
C54 C 0.4804(4) 0.6136(4) 0.5225(13) 0.106(4) Uani 1 1 d . . . . .
H54 H 0.4547 0.6244 0.4618 0.127 Uiso 1 1 calc R . . . .
C55 C 0.4743(5) 0.6335(4) 0.6167(11) 0.094(3) Uani 1 1 d . U . . .
C56 C 0.5096(5) 0.6184(4) 0.7123(10) 0.092(3) Uani 1 1 d . U . . .
C57 C 0.5539(4) 0.5803(3) 0.7039(10) 0.087(3) Uani 1 1 d . . . . .
H57 H 0.5783 0.5692 0.7655 0.104 Uiso 1 1 calc R . . . .
C58 C 0.5621(3) 0.5590(3) 0.6064(7) 0.066(2) Uani 1 1 d . . . . .
C59 C 0.7049(4) 0.4186(3) 0.3292(6) 0.068(2) Uani 1 1 d . . . . .
H59A H 0.7268 0.4057 0.3942 0.102 Uiso 1 1 calc GR . . . .
H59B H 0.7381 0.4318 0.2855 0.102 Uiso 1 1 calc GR . . . .
H59C H 0.6808 0.3938 0.2899 0.102 Uiso 1 1 calc GR . . . .
C60 C 0.5052(7) 0.6397(5) 0.8177(11) 0.118(4) Uani 1 1 d . U . . .
H60A H 0.5374 0.6249 0.8684 0.177 Uiso 1 1 calc GR . . . .
H60B H 0.4608 0.6351 0.8408 0.177 Uiso 1 1 calc GR . . . .
H60C H 0.5146 0.6732 0.8138 0.177 Uiso 1 1 calc GR . . . .
C61 C 0.5773(5) 0.4777(5) 0.0813(8) 0.104(4) Uani 1 1 d . . . . .
H61A H 0.5729 0.4528 0.0272 0.125 Uiso 1 1 calc R . . . .
H61B H 0.5327 0.4853 0.1024 0.125 Uiso 1 1 calc R . . . .
C62 C 0.6060(5) 0.5191(4) 0.0354(8) 0.096(3) Uani 1 1 d . . . . .
H62A H 0.5776 0.5294 -0.0259 0.144 Uiso 1 1 calc R . . . .
H62B H 0.6096 0.5441 0.0882 0.144 Uiso 1 1 calc R . . . .
H62C H 0.6498 0.5115 0.0130 0.144 Uiso 1 1 calc R . . . .
C63 C 0.3859(10) 0.6877(8) 0.5387(13) 0.200(9) Uani 1 1 d D U . . .
H63A H 0.3626 0.6604 0.5062 0.240 Uiso 1 1 calc R . . . .
H63B H 0.4119 0.7023 0.4845 0.240 Uiso 1 1 calc R . . . .
C64 C 0.3366(12) 0.7220(9) 0.574(2) 0.273(12) Uani 1 1 d D U . . .
H64A H 0.3458 0.7287 0.6490 0.409 Uiso 1 1 calc GR . . . .
H64B H 0.2922 0.7089 0.5619 0.409 Uiso 1 1 calc GR . . . .
H64C H 0.3394 0.7509 0.5330 0.409 Uiso 1 1 calc GR . . . .
C65 C 0.7308(7) 0.3570(6) 0.0779(11) 0.124(4) Uani 1 1 d . U . . .
H65A H 0.7467 0.3595 0.0070 0.186 Uiso 1 1 calc GR . . . .
H65B H 0.7261 0.3240 0.0963 0.186 Uiso 1 1 calc GR . . . .
H65C H 0.7625 0.3719 0.1292 0.186 Uiso 1 1 calc GR . . . .
C66 C 0.7853(7) 0.3087(4) 0.8168(10) 0.106(4) Uani 1 1 d . . . . .
H66A H 0.8068 0.2887 0.7669 0.159 Uiso 1 1 calc GR . . . .
H66B H 0.7453 0.3223 0.7818 0.159 Uiso 1 1 calc GR . . . .
H66C H 0.7736 0.2900 0.8774 0.159 Uiso 1 1 calc GR . . . .
C67 C 0.3149(7) 0.3503(5) -0.0519(9) 0.110(4) Uani 1 1 d . . . . .
H67A H 0.3006 0.3679 -0.1167 0.131 Uiso 1 1 calc R . . . .
H67B H 0.3613 0.3408 -0.0571 0.131 Uiso 1 1 calc R . . . .
C68 C 0.8703(6) 0.6076(4) 0.9748(8) 0.099(3) Uani 1 1 d . . . . .
H68A H 0.8271 0.6225 0.9619 0.149 Uiso 1 1 calc GR . . . .
H68B H 0.9051 0.6308 0.9682 0.149 Uiso 1 1 calc GR . . . .
H68C H 0.8742 0.5943 1.0462 0.149 Uiso 1 1 calc GR . . . .
O1W O 0.5795(9) 0.2478(6) -0.2794(18) 0.096(9) Uani 0.39(3) 1 d . . P B 1
O1WA O 0.630(2) 0.2495(14) -0.328(3) 0.28(2) Uani 0.61(3) 1 d . U 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 2.245(5) . ?
Fe1 N2 2.104(5) . ?
Fe1 N4 2.270(5) . ?
Fe1 N5 2.122(5) . ?
Fe1 O1 2.053(4) . ?
Fe1 O2 2.069(4) . ?
Br1 C1 1.909(8) . ?
Br2 C33 1.891(7) . ?
Cl1 O5 1.440(9) . ?
Cl1 O6 1.363(8) . ?
Cl1 O7 1.452(11) . ?
Cl1 O8 1.402(9) . ?
Cl2 O9 1.431(7) . ?
Cl2 O10 1.375(14) . ?
Cl2 O11 1.417(15) . ?
Cl2 O12 1.343(10) . ?
Cl2 O10A 1.327(18) . ?
Cl2 O11A 1.41(3) . ?
Cl2 O12A 1.63(2) . ?
Cl3 C67 1.760(12) . ?
Cl4 C67 1.734(14) . ?
N1 C1 1.307(9) . ?
N1 C5 1.370(9) . ?
N2 N3 1.371(7) . ?
N2 C6 1.285(8) . ?
N3 C7 1.335(7) . ?
N4 C33 1.319(9) . ?
N4 C37 1.354(8) . ?
N5 N6 1.364(7) . ?
N5 C38 1.263(8) . ?
N6 C39 1.342(8) . ?
N7 H7 0.8800 . ?
N7 C18 1.342(8) . ?
N7 C31 1.461(8) . ?
N8 H8 0.8800 . ?
N8 C23 1.350(7) . ?
N8 C29 1.459(8) . ?
N9 H9 0.8800 . ?
N9 C50 1.369(11) . ?
N9 C61 1.471(11) . ?
N10 H10 0.8800 . ?
N10 C55 1.427(15) . ?
N10 C63 1.470(10) . ?
O1 C7 1.261(7) . ?
O2 C39 1.258(8) . ?
O3 C20 1.363(6) . ?
O3 C21 1.360(7) . ?
O4 C52 1.320(10) . ?
O4 C53 1.321(12) . ?
O13 H13 0.8400 . ?
O13 C66 1.362(12) . ?
O14 H14 0.8400 . ?
O14 C65 1.335(15) . ?
O15 H15 0.8400 . ?
O15 C68 1.393(12) . ?
C1 C2 1.379(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(9) . ?
C5 C6 1.465(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.478(8) . ?
C8 C13 1.414(8) . ?
C8 C9 1.392(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.388(10) . ?
C10 C9 1.373(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(8) . ?
C13 C14 1.493(7) . ?
C9 H9A 0.9500 . ?
C14 C15 1.406(8) . ?
C14 C26 1.409(8) . ?
C15 C16 1.416(8) . ?
C15 C20 1.415(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(9) . ?
C17 C18 1.449(8) . ?
C17 C28 1.501(8) . ?
C18 C19 1.401(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(8) . ?
C21 C22 1.366(8) . ?
C21 C26 1.415(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(9) . ?
C23 C24 1.445(8) . ?
C24 C25 1.358(8) . ?
C24 C27 1.488(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.421(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.517(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.390(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(9) . ?
C37 C38 1.462(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.478(9) . ?
C40 C41 1.387(10) . ?
C40 C45 1.417(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(10) . ?
C45 C46 1.485(10) . ?
C46 C47 1.409(10) . ?
C46 C58 1.405(10) . ?
C47 C48 1.408(10) . ?
C47 C52 1.422(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(10) . ?
C49 C50 1.422(11) . ?
C49 C59 1.482(12) . ?
C50 C51 1.390(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(12) . ?
C53 C54 1.379(13) . ?
C53 C58 1.453(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.339(18) . ?
C55 C56 1.432(17) . ?
C56 C57 1.423(14) . ?
C56 C60 1.478(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.401(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.462(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.496(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N4 100.12(19) . . ?
N2 Fe1 N1 74.03(19) . . ?
N2 Fe1 N4 113.52(19) . . ?
N2 Fe1 N5 166.8(2) . . ?
N5 Fe1 N1 116.7(2) . . ?
N5 Fe1 N4 73.46(19) . . ?
O1 Fe1 N1 147.33(18) . . ?
O1 Fe1 N2 73.30(17) . . ?
O1 Fe1 N4 92.59(17) . . ?
O1 Fe1 N5 95.73(17) . . ?
O1 Fe1 O2 93.83(18) . . ?
O2 Fe1 N1 92.0(2) . . ?
O2 Fe1 N2 99.97(18) . . ?
O2 Fe1 N4 146.33(18) . . ?
O2 Fe1 N5 73.02(17) . . ?
O5 Cl1 O7 108.5(6) . . ?
O6 Cl1 O5 111.4(7) . . ?
O6 Cl1 O7 109.7(6) . . ?
O6 Cl1 O8 111.2(7) . . ?
O8 Cl1 O5 109.1(8) . . ?
O8 Cl1 O7 106.9(7) . . ?
O9 Cl2 O12A 101.9(8) . . ?
O10 Cl2 O9 115.4(7) . . ?
O10 Cl2 O11 100.4(9) . . ?
O11 Cl2 O9 102.4(7) . . ?
O12 Cl2 O9 114.8(7) . . ?
O12 Cl2 O10 110.3(8) . . ?
O12 Cl2 O11 112.3(10) . . ?
O10A Cl2 O9 115.9(8) . . ?
O10A Cl2 O11A 112.1(16) . . ?
O10A Cl2 O12A 79.8(11) . . ?
O11A Cl2 O9 117.9(15) . . ?
O11A Cl2 O12A 123.6(16) . . ?
C1 N1 Fe1 130.8(5) . . ?
C1 N1 C5 116.1(6) . . ?
C5 N1 Fe1 113.0(4) . . ?
N3 N2 Fe1 118.7(4) . . ?
C6 N2 Fe1 121.2(4) . . ?
C6 N2 N3 120.0(5) . . ?
C7 N3 N2 107.1(5) . . ?
C33 N4 Fe1 130.4(4) . . ?
C33 N4 C37 116.7(5) . . ?
C37 N4 Fe1 112.8(4) . . ?
N6 N5 Fe1 117.7(3) . . ?
C38 N5 Fe1 120.7(5) . . ?
C38 N5 N6 121.5(5) . . ?
C39 N6 N5 108.7(5) . . ?
C18 N7 H7 117.9 . . ?
C18 N7 C31 124.2(5) . . ?
C31 N7 H7 117.9 . . ?
C23 N8 H8 117.3 . . ?
C23 N8 C29 125.4(5) . . ?
C29 N8 H8 117.3 . . ?
C50 N9 H9 117.0 . . ?
C50 N9 C61 125.9(10) . . ?
C61 N9 H9 117.0 . . ?
C55 N10 H10 119.5 . . ?
C55 N10 C63 121.0(13) . . ?
C63 N10 H10 119.5 . . ?
C7 O1 Fe1 115.4(4) . . ?
C39 O2 Fe1 115.7(4) . . ?
C21 O3 C20 120.3(4) . . ?
C52 O4 C53 119.7(7) . . ?
C66 O13 H13 109.5 . . ?
C65 O14 H14 109.5 . . ?
C68 O15 H15 109.5 . . ?
N1 C1 Br1 116.1(5) . . ?
N1 C1 C2 126.0(8) . . ?
C2 C1 Br1 117.8(6) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(7) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 115.7(5) . . ?
C4 C5 C6 122.5(6) . . ?
N2 C6 C5 115.8(6) . . ?
N2 C6 H6 122.1 . . ?
C5 C6 H6 122.1 . . ?
N3 C7 C8 116.9(5) . . ?
O1 C7 N3 125.2(5) . . ?
O1 C7 C8 118.0(5) . . ?
C13 C8 C7 119.8(5) . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 C13 119.0(5) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 C11 120.0(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C14 123.1(5) . . ?
C12 C13 C8 118.8(5) . . ?
C12 C13 C14 118.1(5) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9A 119.4 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 C26 118.8(5) . . ?
C26 C14 C13 120.1(5) . . ?
C14 C15 C16 125.2(5) . . ?
C14 C15 C20 119.4(5) . . ?
C20 C15 C16 115.4(5) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.2(5) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 119.1(5) . . ?
C16 C17 C28 121.7(6) . . ?
C18 C17 C28 119.2(5) . . ?
N7 C18 C17 119.9(5) . . ?
N7 C18 C19 121.0(5) . . ?
C19 C18 C17 119.1(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(5) . . ?
C20 C19 H19 120.5 . . ?
O3 C20 C15 120.9(5) . . ?
O3 C20 C19 115.0(5) . . ?
C19 C20 C15 124.1(5) . . ?
O3 C21 C22 115.7(5) . . ?
O3 C21 C26 121.2(5) . . ?
C22 C21 C26 123.1(5) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
N8 C23 C22 120.9(5) . . ?
N8 C23 C24 119.3(5) . . ?
C22 C23 C24 119.8(5) . . ?
C23 C24 C27 118.8(5) . . ?
C25 C24 C23 118.7(5) . . ?
C25 C24 C27 122.5(5) . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.8(5) . . ?
C26 C25 H25 118.6 . . ?
C14 C26 C21 119.1(5) . . ?
C14 C26 C25 124.7(5) . . ?
C21 C26 C25 116.2(5) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C28 H28A 109.5 . . ?
C17 C28 H28B 109.5 . . ?
C17 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 109.0 . . ?
N8 C29 H29B 109.0 . . ?
N8 C29 C30 112.9(6) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 108.9 . . ?
N7 C31 H31B 108.9 . . ?
N7 C31 C32 113.2(6) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 Br2 117.5(5) . . ?
N4 C33 C34 124.9(7) . . ?
C34 C33 Br2 117.6(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.2(7) . . ?
C35 C34 H34 121.4 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.6(7) . . ?
C37 C36 H36 120.7 . . ?
N4 C37 C36 122.7(6) . . ?
N4 C37 C38 115.7(5) . . ?
C36 C37 C38 121.6(6) . . ?
N5 C38 C37 117.2(6) . . ?
N5 C38 H38 121.4 . . ?
C37 C38 H38 121.4 . . ?
N6 C39 C40 118.5(6) . . ?
O2 C39 N6 123.9(6) . . ?
O2 C39 C40 117.6(5) . . ?
C41 C40 C39 121.6(6) . . ?
C41 C40 C45 119.1(6) . . ?
C45 C40 C39 119.1(6) . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(6) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(7) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(7) . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C46 122.6(6) . . ?
C44 C45 C40 118.5(7) . . ?
C44 C45 C46 118.9(6) . . ?
C47 C46 C45 120.3(6) . . ?
C58 C46 C45 121.6(7) . . ?
C58 C46 C47 117.9(7) . . ?
C46 C47 C52 119.4(7) . . ?
C48 C47 C46 124.2(6) . . ?
C48 C47 C52 116.3(7) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.7(7) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C50 118.7(8) . . ?
C48 C49 C59 121.6(7) . . ?
C50 C49 C59 119.7(7) . . ?
N9 C50 C49 118.9(9) . . ?
N9 C50 C51 121.4(8) . . ?
C51 C50 C49 119.7(7) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(7) . . ?
C52 C51 H51 119.8 . . ?
O4 C52 C47 122.4(8) . . ?
O4 C52 C51 115.5(8) . . ?
C51 C52 C47 122.1(8) . . ?
O4 C53 C54 116.0(11) . . ?
O4 C53 C58 122.8(7) . . ?
C54 C53 C58 121.1(11) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(13) . . ?
C55 C54 H54 120.2 . . ?
N10 C55 C56 115.3(12) . . ?
C54 C55 N10 121.1(12) . . ?
C54 C55 C56 123.6(11) . . ?
C55 C56 C60 125.5(11) . . ?
C57 C56 C55 116.8(10) . . ?
C57 C56 C60 117.7(12) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.1(11) . . ?
C58 C57 H57 119.5 . . ?
C46 C58 C53 117.6(8) . . ?
C57 C58 C46 124.5(9) . . ?
C57 C58 C53 117.8(8) . . ?
C49 C59 H59A 109.5 . . ?
C49 C59 H59B 109.5 . . ?
C49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 H61A 109.2 . . ?
N9 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 N9 112.2(8) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C63 H63A 109.3 . . ?
N10 C63 H63B 109.3 . . ?
N10 C63 C64 111.4(13) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O14 C65 H65A 109.5 . . ?
O14 C65 H65B 109.5 . . ?
O14 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O13 C66 H66A 109.5 . . ?
O13 C66 H66B 109.5 . . ?
O13 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Cl3 C67 H67A 109.4 . . ?
Cl3 C67 H67B 109.4 . . ?
Cl4 C67 Cl3 111.3(6) . . ?
Cl4 C67 H67A 109.4 . . ?
Cl4 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O15 C68 H68A 109.5 . . ?
O15 C68 H68B 109.5 . . ?
O15 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1891019'
loop_
_audit_author_name
_audit_author_address
xx
;xx
China
;
_audit_update_record             
;
2019-01-15 deposited with the CCDC.	2019-03-14 downloaded from the CCDC.
;
#============================================================

# start Validation Reply Form
_vrf_PLAT260_I                   
;
PROBLEM: Large Average Ueq of Residue Including Cl1 0.166 Check
RESPONSE: The quality of the crystal is not 
very good.  
;
_vrf_PLAT306_I                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......O1W Check
RESPONSE: The hydrogen atoms of O1W were not added.
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O3W   ..O3W .   2.61 Ang. 
RESPONSE: There is hydrogen bonding between the atoms.
;
# end Validation Reply Form
#======================================================================data_2
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H62 Fe N10 O4, 2(Cl O4), 2(C H4 O), 1.75(O)'
_chemical_formula_sum            'C66 H73.50 Cl2 Fe N10 O15.75'
_chemical_formula_weight         1385.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCNOHCl
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                   11.1308(6)
_cell_length_b                   27.8856(14)
_cell_length_c                   22.265(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.407(8)
_cell_angle_gamma                90
_cell_volume                     6722.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      72.7950
_cell_measurement_theta_min      4.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic green'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2902
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.998
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_min         3.770
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_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    -63.00  34.00   1.00    2.64    --  -40.31  38.00  60.00   97
  2  ω     26.00  75.00   1.00    2.64    --   40.31-125.00 -90.00   49
  3  ω     30.00 109.00   1.00   10.50    --  112.00 -95.00 -30.00   79
  4  ω     33.00  72.00   1.00   10.50    --  112.00 -95.00  90.00   39
  5  ω     45.00 109.00   1.00   10.50    --  112.00 -95.00 150.00   64
  6  ω     42.00 133.00   1.00   10.50    --  112.00 -45.00 150.00   91
  7  ω     96.00 123.00   1.00   10.50    --  112.00  30.00 120.00   27
  8  ω    137.00 173.00   1.00   10.50    --  112.00  30.00 120.00   36
  9  ω    133.00 176.00   1.00   10.50    --  112.00  30.00  90.00   43
 10  ω    146.00 172.00   1.00   10.50    --  112.00 111.00 150.00   26
 11  ω    111.00 145.00   1.00   10.50    --  112.00 111.00 150.00   34
 12  ω    108.00 133.00   1.00   10.50    --  112.00 178.00  90.00   25
 13  ω    100.00 152.00   1.00   10.50    --  112.00 111.00 -60.00   52
 14  ω    107.00 160.00   1.00   10.50    --  112.00  45.00  30.00   53
 15  ω     86.00 170.00   1.00   10.50    --  112.00  45.00  60.00   84
 16  ω     57.00  99.00   1.00   10.50    --  112.00 178.00  90.00   42
 17  ω     84.00 133.00   1.00   10.50    --  112.00 -61.00-180.00   49
 18  ω   -112.00   1.00   1.00    2.64    --  -40.31 -19.00-150.00  113
;
_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      -0.0849694000
_diffrn_orient_matrix_UB_12      -0.0401846000
_diffrn_orient_matrix_UB_13      -0.0332347000
_diffrn_orient_matrix_UB_21      -0.0419326000
_diffrn_orient_matrix_UB_22      -0.0107316000
_diffrn_orient_matrix_UB_23      0.0598703000
_diffrn_orient_matrix_UB_31      -0.1062274000
_diffrn_orient_matrix_UB_32      0.0363634000
_diffrn_orient_matrix_UB_33      -0.0190882000
_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                7144
_reflns_number_total             11415
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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    ?
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.084
_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     875
_refine_ls_number_reflns         11415
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1048
_refine_ls_restrained_S_all      1.059
_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)+(0.1456P)²+11.3503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2835
_refine_ls_wR_factor_ref         0.3135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C64) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O2W(0.5) O3W(0.25)
4.a Riding coordinates:
 O13(H13), O14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C61(H61A,H61B), C63(H63A,H63B)
4.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N9(H9), N10(H10), C1(H1), C2(H2), C3(H3), C4(H4), C6(H6),
 C9(H9A), C10(H10A), C11(H11), C12(H12), C16(H16), C19(H19), C22(H22), C25(H25),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C41(H41), C42(H42),
 C43(H43), C44(H44), C48(H48), C51(H51), C54(H54), C57(H57)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.60413(9) 0.36597(3) 0.75125(6) 0.0524(3) Uani 1 1 d . . . . .
O1 O 0.4648(4) 0.40836(16) 0.7202(2) 0.0517(11) Uani 1 1 d . . . . .
O2 O 0.4884(4) 0.32369(15) 0.7777(3) 0.0553(11) Uani 1 1 d . . . . .
O3 O 0.4750(4) 0.50816(17) 0.8463(2) 0.0554(11) Uani 1 1 d . . . . .
O4 O 0.3344(5) 0.22373(19) 0.6397(3) 0.0806(17) Uani 1 1 d . . . . .
N1 N 0.7247(5) 0.3151(2) 0.7563(4) 0.0657(18) Uani 1 1 d . . . . .
N2 N 0.5614(5) 0.3459(2) 0.6698(3) 0.0639(16) Uani 1 1 d . . . . .
N3 N 0.4597(5) 0.3670(2) 0.6306(3) 0.0624(16) Uani 1 1 d . . . . .
N4 N 0.7228(5) 0.41767(18) 0.7511(3) 0.0581(16) Uani 1 1 d . . . . .
N5 N 0.6325(5) 0.3831(2) 0.8340(3) 0.0599(16) Uani 1 1 d . . . . .
N6 N 0.5636(5) 0.3612(2) 0.8710(3) 0.0622(16) Uani 1 1 d . . . . .
N7 N 0.7312(5) 0.6042(2) 0.7545(3) 0.0613(15) Uani 1 1 d . . . . .
H7 H 0.7485 0.6159 0.7208 0.074 Uiso 1 1 calc R . . . .
N8 N 0.2399(6) 0.4166(2) 0.9551(3) 0.0676(17) Uani 1 1 d . . . . .
H8 H 0.1828 0.3944 0.9534 0.081 Uiso 1 1 calc R . . . .
N9 N -0.0334(8) 0.3072(3) 0.5518(3) 0.093(3) Uani 1 1 d . . . . .
H9 H -0.0796 0.3320 0.5560 0.112 Uiso 1 1 calc R . . . .
N10 N 0.6897(7) 0.1284(2) 0.7138(5) 0.094(3) Uani 1 1 d . . . . .
H10 H 0.7455 0.1176 0.7456 0.112 Uiso 1 1 calc R . . . .
C1 C 0.8115(6) 0.3003(3) 0.8066(5) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.8192 0.3167 0.8448 0.089 Uiso 1 1 calc R . . . .
C2 C 0.8898(7) 0.2614(3) 0.8031(6) 0.089(3) Uani 1 1 d . . . . .
H2 H 0.9500 0.2517 0.8386 0.107 Uiso 1 1 calc R . . . .
C3 C 0.8791(8) 0.2373(3) 0.7481(5) 0.087(3) Uani 1 1 d . U . . .
H3 H 0.9309 0.2107 0.7454 0.104 Uiso 1 1 calc R . . . .
C4 C 0.7926(8) 0.2523(3) 0.6971(6) 0.093(3) Uani 1 1 d . . . . .
H4 H 0.7858 0.2370 0.6584 0.112 Uiso 1 1 calc R . . . .
C5 C 0.7146(6) 0.2903(2) 0.7029(4) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.6186(7) 0.3089(2) 0.6529(4) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.5994 0.2959 0.6123 0.083 Uiso 1 1 calc R . . . .
C7 C 0.4161(6) 0.3997(2) 0.6648(3) 0.0499(15) Uani 1 1 d . . . . .
C8 C 0.3001(6) 0.4254(2) 0.6354(3) 0.0518(15) Uani 1 1 d . . . . .
C9 C 0.2306(7) 0.4138(3) 0.5780(4) 0.0627(18) Uani 1 1 d . . . . .
H9A H 0.2564 0.3882 0.5557 0.075 Uiso 1 1 calc R . . . .
C10 C 0.1237(7) 0.4386(3) 0.5520(4) 0.0621(18) Uani 1 1 d . . . . .
H10A H 0.0778 0.4304 0.5118 0.074 Uiso 1 1 calc R . . . .
C11 C 0.0832(7) 0.4752(3) 0.5841(4) 0.0596(17) Uani 1 1 d . . . . .
H11 H 0.0095 0.4922 0.5661 0.072 Uiso 1 1 calc R . . . .
C12 C 0.1508(6) 0.4872(2) 0.6427(4) 0.0591(17) Uani 1 1 d . . . . .
H12 H 0.1227 0.5123 0.6649 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2601(6) 0.4627(2) 0.6697(3) 0.0487(14) Uani 1 1 d . . . . .
C14 C 0.3328(5) 0.4787(2) 0.7315(3) 0.0470(14) Uani 1 1 d . . . . .
C15 C 0.3043(6) 0.4625(2) 0.7860(3) 0.0498(15) Uani 1 1 d . . . . .
C16 C 0.2062(6) 0.4300(2) 0.7896(3) 0.0530(16) Uani 1 1 d . . . . .
H16 H 0.1542 0.4187 0.7523 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1846(6) 0.4147(3) 0.8443(3) 0.0557(16) Uani 1 1 d . . . . .
C18 C 0.2623(7) 0.4312(3) 0.9015(4) 0.0581(17) Uani 1 1 d . . . . .
C19 C 0.3590(7) 0.4630(3) 0.8995(3) 0.0587(17) Uani 1 1 d . . . . .
H19 H 0.4110 0.4744 0.9368 0.070 Uiso 1 1 calc R . . . .
C20 C 0.3782(6) 0.4776(2) 0.8435(3) 0.0538(16) Uani 1 1 d . . . . .
C21 C 0.4992(6) 0.5256(2) 0.7932(3) 0.0504(15) Uani 1 1 d . . . . .
C22 C 0.5995(6) 0.5561(2) 0.8007(3) 0.0545(16) Uani 1 1 d . . . . .
H22 H 0.6455 0.5644 0.8408 0.065 Uiso 1 1 calc R . . . .
C23 C 0.6324(6) 0.5746(2) 0.7481(4) 0.0568(17) Uani 1 1 d . . . . .
C24 C 0.5613(6) 0.5621(3) 0.6879(3) 0.0567(17) Uani 1 1 d . . . . .
C25 C 0.4647(6) 0.5316(2) 0.6835(3) 0.0545(16) Uani 1 1 d . . . . .
H25 H 0.4192 0.5229 0.6434 0.065 Uiso 1 1 calc R . . . .
C26 C 0.4278(6) 0.5119(2) 0.7350(3) 0.0490(15) Uani 1 1 d . . . . .
C27 C 0.0799(7) 0.3809(3) 0.8461(4) 0.0657(19) Uani 1 1 d . . . . .
H27A H 0.1134 0.3495 0.8613 0.098 Uiso 1 1 calc GR . . . .
H27B H 0.0273 0.3773 0.8045 0.098 Uiso 1 1 calc GR . . . .
H27C H 0.0309 0.3938 0.8738 0.098 Uiso 1 1 calc GR . . . .
C28 C 0.5927(7) 0.5835(3) 0.6316(4) 0.076(2) Uani 1 1 d . . . . .
H28A H 0.5880 0.6186 0.6336 0.114 Uiso 1 1 calc GR . . . .
H28B H 0.5340 0.5720 0.5946 0.114 Uiso 1 1 calc GR . . . .
H28C H 0.6765 0.5740 0.6299 0.114 Uiso 1 1 calc GR . . . .
C29 C 0.3011(8) 0.4340(3) 1.0153(4) 0.073(2) Uani 1 1 d . . . . .
H29A H 0.3910 0.4359 1.0179 0.087 Uiso 1 1 calc R . . . .
H29B H 0.2879 0.4109 1.0469 0.087 Uiso 1 1 calc R . . . .
C30 C 0.2551(10) 0.4822(3) 1.0287(5) 0.091(3) Uani 1 1 d . . . . .
H30A H 0.2794 0.5062 1.0016 0.136 Uiso 1 1 calc GR . . . .
H30B H 0.2908 0.4907 1.0719 0.136 Uiso 1 1 calc GR . . . .
H30C H 0.1648 0.4815 1.0215 0.136 Uiso 1 1 calc GR . . . .
C31 C 0.8103(7) 0.6180(3) 0.8137(4) 0.0619(18) Uani 1 1 d . . . . .
H31A H 0.8538 0.5893 0.8342 0.074 Uiso 1 1 calc R . . . .
H31B H 0.7589 0.6311 0.8407 0.074 Uiso 1 1 calc R . . . .
C32 C 0.9030(7) 0.6547(3) 0.8054(4) 0.067(2) Uani 1 1 d . . . . .
H32A H 0.9518 0.6421 0.7775 0.101 Uiso 1 1 calc GR . . . .
H32B H 0.9578 0.6621 0.8455 0.101 Uiso 1 1 calc GR . . . .
H32C H 0.8600 0.6839 0.7878 0.101 Uiso 1 1 calc GR . . . .
C33 C 0.7606(6) 0.4357(2) 0.7025(4) 0.064(2) Uani 1 1 d . . . . .
H33 H 0.7286 0.4227 0.6625 0.077 Uiso 1 1 calc R . . . .
C34 C 0.8459(7) 0.4731(3) 0.7096(5) 0.077(3) Uani 1 1 d . . . . .
H34 H 0.8708 0.4854 0.6745 0.092 Uiso 1 1 calc R . . . .
C35 C 0.8934(7) 0.4921(3) 0.7660(5) 0.082(3) Uani 1 1 d . . . . .
H35 H 0.9518 0.5175 0.7708 0.098 Uiso 1 1 calc R . . . .
C36 C 0.8554(6) 0.4738(3) 0.8178(5) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.8878 0.4864 0.8579 0.086 Uiso 1 1 calc R . . . .
C37 C 0.7682(6) 0.4364(2) 0.8082(4) 0.0609(19) Uani 1 1 d . . . . .
C38 C 0.7141(6) 0.4160(2) 0.8554(4) 0.0610(18) Uani 1 1 d . . . . .
H38 H 0.7358 0.4255 0.8975 0.073 Uiso 1 1 calc R . . . .
C39 C 0.4893(6) 0.3305(2) 0.8338(4) 0.0582(18) Uani 1 1 d . . . . .
C40 C 0.3968(6) 0.3037(3) 0.8596(4) 0.065(2) Uani 1 1 d . . . . .
C41 C 0.3812(8) 0.3134(3) 0.9186(5) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.4301 0.3374 0.9429 0.091 Uiso 1 1 calc R . . . .
C42 C 0.2948(8) 0.2882(4) 0.9424(5) 0.087(3) Uani 1 1 d . . . . .
H42 H 0.2856 0.2949 0.9829 0.104 Uiso 1 1 calc R . . . .
C43 C 0.2229(7) 0.2538(3) 0.9074(5) 0.080(3) Uani 1 1 d . . . . .
H43 H 0.1653 0.2361 0.9241 0.097 Uiso 1 1 calc R . . . .
C44 C 0.2344(7) 0.2447(3) 0.8473(5) 0.075(2) Uani 1 1 d . . . . .
H44 H 0.1825 0.2214 0.8230 0.090 Uiso 1 1 calc R . . . .
C45 C 0.3214(6) 0.2693(2) 0.8222(4) 0.065(2) Uani 1 1 d . . . . .
C46 C 0.3309(6) 0.2562(2) 0.7582(4) 0.063(2) Uani 1 1 d . . . . .
C47 C 0.2440(6) 0.2727(2) 0.7069(4) 0.0597(19) Uani 1 1 d . . . . .
C48 C 0.1492(6) 0.3068(2) 0.7094(4) 0.0591(18) Uani 1 1 d . . . . .
H48 H 0.1474 0.3210 0.7480 0.071 Uiso 1 1 calc R . . . .
C49 C 0.0612(6) 0.3198(2) 0.6584(4) 0.0616(19) Uani 1 1 d . . . . .
C50 C 0.0601(8) 0.2974(3) 0.6004(4) 0.072(2) Uani 1 1 d . . . . .
C51 C 0.1565(9) 0.2660(3) 0.5955(4) 0.078(3) Uani 1 1 d . . . . .
H51 H 0.1603 0.2529 0.5566 0.094 Uiso 1 1 calc R . . . .
C52 C 0.2440(8) 0.2546(3) 0.6471(4) 0.071(2) Uani 1 1 d . . . . .
C53 C 0.4222(7) 0.2077(3) 0.6902(5) 0.080(3) Uani 1 1 d . . . . .
C54 C 0.5098(7) 0.1769(3) 0.6766(5) 0.080(3) Uani 1 1 d . . . . .
H54 H 0.5086 0.1685 0.6351 0.096 Uiso 1 1 calc R . . . .
C55 C 0.5999(8) 0.1586(3) 0.7255(6) 0.085(3) Uani 1 1 d . . . . .
C56 C 0.5983(7) 0.1714(3) 0.7877(6) 0.082(3) Uani 1 1 d . . . . .
C57 C 0.5107(6) 0.2025(3) 0.7990(5) 0.076(2) Uani 1 1 d . . . . .
H57 H 0.5113 0.2110 0.8404 0.091 Uiso 1 1 calc R . . . .
C58 C 0.4190(7) 0.2223(2) 0.7500(5) 0.068(2) Uani 1 1 d . . . . .
C59 C -0.0353(6) 0.3566(3) 0.6624(4) 0.0646(19) Uani 1 1 d . . . . .
H59A H -0.0305 0.3644 0.7058 0.097 Uiso 1 1 calc GR . . . .
H59B H -0.1174 0.3438 0.6436 0.097 Uiso 1 1 calc GR . . . .
H59C H -0.0208 0.3857 0.6404 0.097 Uiso 1 1 calc GR . . . .
C60 C 0.6936(7) 0.1511(3) 0.8416(6) 0.098(4) Uani 1 1 d . . . . .
H60A H 0.7742 0.1657 0.8426 0.147 Uiso 1 1 calc GR . . . .
H60B H 0.6992 0.1163 0.8367 0.147 Uiso 1 1 calc GR . . . .
H60C H 0.6692 0.1582 0.8802 0.147 Uiso 1 1 calc GR . . . .
C61 C -0.0697(13) 0.2805(5) 0.4899(6) 0.127(4) Uani 1 1 d . U . . .
H61A H -0.0134 0.2529 0.4902 0.152 Uiso 1 1 calc R . . . .
H61B H -0.0618 0.3022 0.4559 0.152 Uiso 1 1 calc R . . . .
C62 C -0.2120(14) 0.2613(6) 0.4785(8) 0.163(6) Uani 1 1 d . U . . .
H62A H -0.2316 0.2415 0.4411 0.245 Uiso 1 1 calc GR . . . .
H62B H -0.2684 0.2888 0.4735 0.245 Uiso 1 1 calc GR . . . .
H62C H -0.2214 0.2421 0.5140 0.245 Uiso 1 1 calc GR . . . .
C63 C 0.6987(9) 0.1131(3) 0.6526(6) 0.102(4) Uani 1 1 d . . . . .
H63A H 0.7119 0.1414 0.6280 0.122 Uiso 1 1 calc R . . . .
H63B H 0.6207 0.0975 0.6312 0.122 Uiso 1 1 calc R . . . .
C64 C 0.8039(9) 0.0787(3) 0.6574(6) 0.103(3) Uani 1 1 d . U . . .
H64A H 0.8044 0.0662 0.6163 0.154 Uiso 1 1 calc GR . . . .
H64B H 0.7942 0.0521 0.6846 0.154 Uiso 1 1 calc GR . . . .
H64C H 0.8820 0.0953 0.6745 0.154 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.9679(3) 0.13505(14) 0.50719(16) 0.1125(10) Uani 1 1 d . . . . .
O5 O 1.0906(7) 0.1456(4) 0.5252(5) 0.154(4) Uani 1 1 d . . . . .
O6 O 0.9164(13) 0.1586(6) 0.4503(5) 0.208(6) Uani 1 1 d . . . . .
O7 O 0.9036(9) 0.1532(5) 0.5494(5) 0.182(5) Uani 1 1 d . . . . .
O8 O 0.9574(11) 0.0890(4) 0.4945(7) 0.174(4) Uani 1 1 d . U . . .
Cl2 Cl -0.0353(2) 0.60746(7) 0.64054(12) 0.0778(6) Uani 1 1 d . . . . .
O9 O -0.1189(11) 0.6401(3) 0.6538(5) 0.163(4) Uani 1 1 d . . . . .
O10 O 0.0191(10) 0.6173(5) 0.5925(5) 0.167(4) Uani 1 1 d . U . . .
O11 O -0.1023(7) 0.5642(3) 0.6198(5) 0.131(3) Uani 1 1 d . U . . .
O12 O 0.0605(7) 0.5956(3) 0.6971(4) 0.104(2) Uani 1 1 d . . . . .
O13 O 0.7506(7) 0.3778(3) 0.5310(5) 0.123(3) Uani 1 1 d . . . . .
H13 H 0.6798 0.3655 0.5170 0.147 Uiso 1 1 d R . . . .
C66 C 0.7640(10) 0.4221(4) 0.5033(6) 0.123(5) Uani 1 1 d . . . . .
H66A H 0.7526 0.4481 0.5311 0.185 Uiso 1 1 calc GR . . . .
H66B H 0.7019 0.4249 0.4643 0.185 Uiso 1 1 calc GR . . . .
H66C H 0.8467 0.4243 0.4953 0.185 Uiso 1 1 calc GR . . . .
O14 O 0.5017(6) 0.3626(3) 0.5131(4) 0.103(2) Uani 1 1 d . . . . .
H14 H 0.4915 0.3654 0.5496 0.123 Uiso 1 1 d R . . . .
C65 C 0.4238(10) 0.3247(4) 0.4839(5) 0.106(4) Uani 1 1 d . . . . .
H65A H 0.3539 0.3382 0.4535 0.159 Uiso 1 1 calc GR . . . .
H65B H 0.3931 0.3067 0.5150 0.159 Uiso 1 1 calc GR . . . .
H65C H 0.4708 0.3033 0.4631 0.159 Uiso 1 1 calc GR . . . .
O1W O 0.6146(12) 0.1014(5) 0.5099(6) 0.197(5) Uani 1 1 d . . . . .
O2W O 0.6028(16) 0.2033(6) 0.5416(7) 0.124(6) Uani 0.5 1 d . U P . .
O3W O 0.544(3) 0.4789(11) 0.5529(15) 0.112(9) Uani 0.25 1 d . U P . .


_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 O1 1.945(4) . ?
Fe1 O2 1.936(4) . ?
Fe1 N1 1.937(6) . ?
Fe1 N2 1.852(7) . ?
Fe1 N4 1.956(5) . ?
Fe1 N5 1.858(7) . ?
O1 C7 1.250(8) . ?
O2 C39 1.261(9) . ?
O3 C20 1.363(8) . ?
O3 C21 1.361(8) . ?
O4 C52 1.362(8) . ?
O4 C53 1.380(12) . ?
N1 C1 1.363(11) . ?
N1 C5 1.357(11) . ?
N2 N3 1.390(9) . ?
N2 C6 1.311(9) . ?
N3 C7 1.348(8) . ?
N4 C33 1.348(10) . ?
N4 C37 1.357(10) . ?
N5 N6 1.392(8) . ?
N5 C38 1.301(9) . ?
N6 C39 1.337(9) . ?
N7 C23 1.356(9) . ?
N7 C31 1.456(10) . ?
N8 C18 1.337(10) . ?
N8 C29 1.440(10) . ?
N9 C50 1.344(11) . ?
N9 C61 1.536(14) . ?
N10 C55 1.377(11) . ?
N10 C63 1.453(15) . ?
C1 C2 1.406(11) . ?
C2 C3 1.379(14) . ?
C3 C4 1.372(14) . ?
C4 C5 1.393(10) . ?
C5 C6 1.449(12) . ?
C7 C8 1.491(9) . ?
C8 C9 1.371(10) . ?
C8 C13 1.421(9) . ?
C9 C10 1.382(10) . ?
C10 C11 1.380(10) . ?
C11 C12 1.388(10) . ?
C12 C13 1.403(9) . ?
C13 C14 1.494(9) . ?
C14 C15 1.398(10) . ?
C14 C26 1.393(9) . ?
C15 C16 1.436(9) . ?
C15 C20 1.416(10) . ?
C16 C17 1.363(10) . ?
C17 C18 1.438(10) . ?
C17 C27 1.507(10) . ?
C18 C19 1.403(10) . ?
C19 C20 1.375(10) . ?
C21 C22 1.383(9) . ?
C21 C26 1.407(9) . ?
C22 C23 1.402(10) . ?
C23 C24 1.432(10) . ?
C24 C25 1.357(10) . ?
C24 C28 1.501(11) . ?
C25 C26 1.417(10) . ?
C29 C30 1.494(12) . ?
C31 C32 1.495(10) . ?
C33 C34 1.395(10) . ?
C34 C35 1.353(14) . ?
C35 C36 1.412(13) . ?
C36 C37 1.408(10) . ?
C37 C38 1.444(11) . ?
C39 C40 1.490(9) . ?
C40 C41 1.391(12) . ?
C40 C45 1.413(11) . ?
C41 C42 1.390(11) . ?
C42 C43 1.371(13) . ?
C43 C44 1.397(13) . ?
C44 C45 1.406(10) . ?
C45 C46 1.498(12) . ?
C46 C47 1.393(11) . ?
C46 C58 1.403(10) . ?
C47 C48 1.431(9) . ?
C47 C52 1.426(12) . ?
C48 C49 1.365(11) . ?
C49 C50 1.431(12) . ?
C49 C59 1.504(9) . ?
C50 C51 1.410(10) . ?
C51 C52 1.360(13) . ?
C53 C54 1.385(11) . ?
C53 C58 1.400(13) . ?
C54 C55 1.395(14) . ?
C55 C56 1.435(15) . ?
C56 C57 1.371(11) . ?
C56 C60 1.515(13) . ?
C57 C58 1.422(12) . ?
C61 C62 1.635(19) . ?
C63 C64 1.499(11) . ?
Cl1 O5 1.364(8) . ?
Cl1 O6 1.423(12) . ?
Cl1 O7 1.401(10) . ?
Cl1 O8 1.315(11) . ?
Cl2 O9 1.382(9) . ?
Cl2 O10 1.374(10) . ?
Cl2 O11 1.437(8) . ?
Cl2 O12 1.486(8) . ?
O13 C66 1.404(12) . ?
O14 C65 1.424(11) . ?

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
O1 Fe1 N4 92.0(2) . . ?
O2 Fe1 O1 86.93(19) . . ?
O2 Fe1 N1 92.2(2) . . ?
O2 Fe1 N4 161.2(3) . . ?
N1 Fe1 O1 161.8(3) . . ?
N1 Fe1 N4 94.6(2) . . ?
N2 Fe1 O1 80.4(2) . . ?
N2 Fe1 O2 94.3(2) . . ?
N2 Fe1 N1 81.5(3) . . ?
N2 Fe1 N4 104.0(3) . . ?
N2 Fe1 N5 174.2(2) . . ?
N5 Fe1 O1 97.7(2) . . ?
N5 Fe1 O2 80.1(2) . . ?
N5 Fe1 N1 100.0(3) . . ?
N5 Fe1 N4 81.5(3) . . ?
C7 O1 Fe1 111.1(4) . . ?
C39 O2 Fe1 110.9(4) . . ?
C21 O3 C20 119.7(6) . . ?
C52 O4 C53 120.6(8) . . ?
C1 N1 Fe1 128.2(6) . . ?
C5 N1 Fe1 114.0(5) . . ?
C5 N1 C1 117.7(6) . . ?
N3 N2 Fe1 118.3(4) . . ?
C6 N2 Fe1 119.2(6) . . ?
C6 N2 N3 122.1(7) . . ?
C7 N3 N2 106.2(6) . . ?
C33 N4 Fe1 127.8(6) . . ?
C33 N4 C37 119.4(6) . . ?
C37 N4 Fe1 112.7(5) . . ?
N6 N5 Fe1 119.0(5) . . ?
C38 N5 Fe1 119.3(5) . . ?
C38 N5 N6 121.7(7) . . ?
C39 N6 N5 105.0(6) . . ?
C23 N7 C31 124.1(7) . . ?
C18 N8 C29 125.6(7) . . ?
C50 N9 C61 128.1(8) . . ?
C55 N10 C63 124.6(9) . . ?
N1 C1 C2 121.2(10) . . ?
C3 C2 C1 119.9(10) . . ?
C4 C3 C2 119.1(8) . . ?
C3 C4 C5 119.2(10) . . ?
N1 C5 C4 122.8(9) . . ?
N1 C5 C6 112.8(6) . . ?
C4 C5 C6 124.4(9) . . ?
N2 C6 C5 112.4(8) . . ?
O1 C7 N3 123.9(6) . . ?
O1 C7 C8 118.3(6) . . ?
N3 C7 C8 117.8(7) . . ?
C9 C8 C7 122.7(6) . . ?
C9 C8 C13 119.7(6) . . ?
C13 C8 C7 117.6(6) . . ?
C8 C9 C10 121.1(7) . . ?
C11 C10 C9 120.5(7) . . ?
C10 C11 C12 119.6(7) . . ?
C11 C12 C13 120.8(7) . . ?
C8 C13 C14 123.0(6) . . ?
C12 C13 C8 118.3(6) . . ?
C12 C13 C14 118.6(6) . . ?
C15 C14 C13 121.3(6) . . ?
C26 C14 C13 119.4(6) . . ?
C26 C14 C15 119.2(6) . . ?
C14 C15 C16 125.6(6) . . ?
C14 C15 C20 119.2(6) . . ?
C20 C15 C16 115.2(6) . . ?
C17 C16 C15 122.9(7) . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 C27 121.2(7) . . ?
C18 C17 C27 119.1(7) . . ?
N8 C18 C17 119.6(7) . . ?
N8 C18 C19 121.6(7) . . ?
C19 C18 C17 118.8(7) . . ?
C20 C19 C18 119.9(7) . . ?
O3 C20 C15 121.0(6) . . ?
O3 C20 C19 115.5(6) . . ?
C19 C20 C15 123.5(6) . . ?
O3 C21 C22 115.6(6) . . ?
O3 C21 C26 121.3(6) . . ?
C22 C21 C26 123.0(7) . . ?
C21 C22 C23 119.1(7) . . ?
N7 C23 C22 119.9(7) . . ?
N7 C23 C24 120.3(7) . . ?
C22 C23 C24 119.8(7) . . ?
C23 C24 C28 120.0(7) . . ?
C25 C24 C23 118.5(7) . . ?
C25 C24 C28 121.5(7) . . ?
C24 C25 C26 123.9(7) . . ?
C14 C26 C21 119.4(6) . . ?
C14 C26 C25 124.8(6) . . ?
C21 C26 C25 115.7(6) . . ?
N8 C29 C30 112.4(8) . . ?
N7 C31 C32 111.0(7) . . ?
N4 C33 C34 121.3(9) . . ?
C35 C34 C33 120.5(9) . . ?
C34 C35 C36 119.3(7) . . ?
C37 C36 C35 118.1(9) . . ?
N4 C37 C36 121.3(8) . . ?
N4 C37 C38 113.8(6) . . ?
C36 C37 C38 124.8(8) . . ?
N5 C38 C37 112.6(8) . . ?
O2 C39 N6 124.9(6) . . ?
O2 C39 C40 117.4(7) . . ?
N6 C39 C40 117.6(8) . . ?
C41 C40 C39 121.1(7) . . ?
C41 C40 C45 120.1(7) . . ?
C45 C40 C39 118.8(8) . . ?
C42 C41 C40 120.7(9) . . ?
C43 C42 C41 120.1(10) . . ?
C42 C43 C44 120.0(8) . . ?
C43 C44 C45 121.1(8) . . ?
C40 C45 C46 124.3(6) . . ?
C44 C45 C40 117.9(8) . . ?
C44 C45 C46 117.8(7) . . ?
C47 C46 C45 120.6(6) . . ?
C47 C46 C58 119.3(8) . . ?
C58 C46 C45 119.6(8) . . ?
C46 C47 C48 124.5(8) . . ?
C46 C47 C52 119.8(7) . . ?
C52 C47 C48 115.6(7) . . ?
C49 C48 C47 122.5(8) . . ?
C48 C49 C50 119.3(7) . . ?
C48 C49 C59 121.1(7) . . ?
C50 C49 C59 119.6(7) . . ?
N9 C50 C49 118.8(7) . . ?
N9 C50 C51 121.7(9) . . ?
C51 C50 C49 119.6(8) . . ?
C52 C51 C50 119.3(8) . . ?
O4 C52 C47 119.8(8) . . ?
C51 C52 O4 116.8(8) . . ?
C51 C52 C47 123.4(7) . . ?
O4 C53 C54 115.1(10) . . ?
O4 C53 C58 120.7(7) . . ?
C54 C53 C58 124.3(10) . . ?
C53 C54 C55 118.1(10) . . ?
N10 C55 C54 119.9(11) . . ?
N10 C55 C56 120.5(10) . . ?
C54 C55 C56 119.6(8) . . ?
C55 C56 C60 120.5(8) . . ?
C57 C56 C55 120.3(9) . . ?
C57 C56 C60 119.2(11) . . ?
C56 C57 C58 121.3(10) . . ?
C46 C58 C57 124.0(9) . . ?
C53 C58 C46 119.5(8) . . ?
C53 C58 C57 116.4(7) . . ?
N9 C61 C62 110.0(11) . . ?
N10 C63 C64 110.1(10) . . ?
O5 Cl1 O6 109.3(9) . . ?
O5 Cl1 O7 111.0(7) . . ?
O7 Cl1 O6 105.6(7) . . ?
O8 Cl1 O5 107.8(7) . . ?
O8 Cl1 O6 105.2(9) . . ?
O8 Cl1 O7 117.5(9) . . ?
O9 Cl2 O11 107.3(6) . . ?
O9 Cl2 O12 110.6(6) . . ?
O10 Cl2 O9 118.4(8) . . ?
O10 Cl2 O11 102.0(7) . . ?
O10 Cl2 O12 110.1(6) . . ?
O11 Cl2 O12 107.6(5) . . ?

_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 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.587
