# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ss387
_database_code_depnum_ccdc_archive 'CCDC 2061247'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'diiron(II) helicate of ditopic 2-imidazole-triazole ligand'
_chemical_name_systematic        
'Iron(II) helicate of 1,3-bis(5-(1H-imidazol-2-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene'
_chemical_formula_moiety         'C72 H84 Fe2 N30, 2(C2 H3 N), 4(B F4)'
_chemical_formula_sum            'C76 H90 B4 F16 Fe2 N32'
_chemical_formula_weight         1910.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeBHCHN
_chemical_oxdiff_usercomment     L952
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5969(3)
_cell_length_b                   18.8022(3)
_cell_length_c                   19.7107(3)
_cell_angle_alpha                84.573(2)
_cell_angle_beta                 81.247(2)
_cell_angle_gamma                89.600(2)
_cell_volume                     5322.56(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23328
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2420
_cell_measurement_theta_min      3.8520
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.333
_diffrn_reflns_theta_min         3.854
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    3.00    --  -42.04 -38.00 120.00   98
  2  ω   -105.00 -30.00   1.00    3.00    --  -42.04 -38.00  30.00   75
  3  ω    -60.00  30.00   1.00    3.00    --  -42.04  57.00 -90.00   90
  4  ω    -92.00  -4.00   1.00    3.00    --  -42.04 125.00 -60.00   88
  5  ω     38.00  83.00   1.00    3.00    --   42.04-125.00-180.00   45
  6  ω     34.00  62.00   1.00    6.00    --  112.00 -95.00 -90.00   28
  7  ω    120.00 177.00   1.00    6.00    --  112.00  30.00  60.00   57
  8  ω     97.00 138.00   1.00    6.00    --  112.00 -77.00   0.00   41
  9  ω     48.00  98.00   1.00    6.00    --  112.00-125.00-150.00   50
 10  ω     88.00 177.00   1.00    6.00    --  112.00  45.00 -30.00   89
 11  ω     87.00 119.00   1.00    6.00    --  112.00  30.00  30.00   32
 12  ω    122.00 170.00   1.00    6.00    --  112.00  30.00  30.00   48
 13  ω     45.00 103.00   1.00    6.00    --  112.00 -61.00 -60.00   58
 14  ω    112.00 141.00   1.00    6.00    --  112.00 -61.00 -60.00   29
 15  ω     86.00 117.00   1.00    6.00    --  112.00  30.00  60.00   31
 16  ω     40.00 118.00   1.00    6.00    --  112.00-125.00-180.00   78
 17  ω     40.00 107.00   1.00    6.00    --  112.00-125.00 -90.00   67
 18  ω    108.00 135.00   1.00    6.00    --  112.00 -30.00  30.00   27
 19  ω     87.00 118.00   1.00    6.00    --  112.00-125.00  30.00   31
 20  ω     49.00 100.00   1.00    6.00    --  112.00 -61.00-120.00   51
 21  ω     50.00  85.00   1.00    6.00    --  112.00-125.00 120.00   35
 22  ω     84.00 140.00   1.00    6.00    --  112.00  30.00 120.00   56
 23  ω     47.00  80.00   1.00    6.00    --  112.00-125.00-120.00   33
 24  ω     83.00 118.00   1.00    6.00    --  112.00-125.00-120.00   35
 25  ω     74.00 102.00   1.00    6.00    --  112.00-125.00 -60.00   28
 26  ω     56.00 118.00   1.00    6.00    --  112.00-125.00  90.00   62
 27  ω     45.00  70.00   1.00    6.00    --  112.00 -61.00   0.00   25
 28  ω    107.00 139.00   1.00    6.00    --  112.00 -61.00   0.00   32
 29  ω    105.00 170.00   1.00    6.00    --  112.00  30.00 -60.00   65
 30  ω     41.00  66.00   1.00    6.00    --  112.00-125.00 -60.00   25
 31  ω     44.00  69.00   1.00    6.00    --  112.00-125.00  30.00   25
 32  ω     67.00  93.00   1.00    6.00    --  112.00 -30.00  30.00   26
 33  ω     44.00  69.00   1.00    6.00    --  112.00-125.00 -30.00   25
 34  ω     85.00 117.00   1.00    6.00    --  112.00-125.00 -30.00   32
 35  ω     93.00 118.00   1.00    6.00    --  112.00-125.00 150.00   25
 36  ω    114.00 163.00   1.00    6.00    --  112.00 125.00 -30.00   49
 37  ω     44.00  86.00   1.00    6.00    --  112.00 -77.00   0.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0288474000
_diffrn_orient_matrix_UB_12      -0.0402509000
_diffrn_orient_matrix_UB_13      -0.0643480000
_diffrn_orient_matrix_UB_21      0.0901724000
_diffrn_orient_matrix_UB_22      -0.0235447000
_diffrn_orient_matrix_UB_23      0.0270432000
_diffrn_orient_matrix_UB_31      -0.0493993000
_diffrn_orient_matrix_UB_32      -0.0678223000
_diffrn_orient_matrix_UB_33      0.0379224000
_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                19430
_reflns_number_total             22044
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         22044
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.014
_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)+(0.1197P)²+3.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          SQUEEZE
_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
2. Same fragment restrains
{C5, C6, C7, C8} sigma for 1-2: 0.0005, 1-3: 0.04
as
{C65, C66, C67, C68}
{B1, F11, F12, F13, F14} sigma for 1-2: 0.0002, 1-3: 0.0004
as
{B4, F41, F42, F43, F44}
{B1, F11, F12, F13, F14} sigma for 1-2: 0.002, 1-3: 0.004
as
{B5, F51, F52, F53, F54}
3. Others
 Fixed Sof: B4(0.5) F41(0.5) F42(0.5) F43(0.5) F44(0.5) B5(0.5) F51(0.5)
 F52(0.5) F53(0.5) F54(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30(H30A), C42(H42), C54(H54), C66(H66)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C29(H29A,H29B), C41(H41A,H41B), C53(H53A,H53B),
 C65(H65A,H65B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N10(H10), N12(H12), N19(H19), N22(H22), N30(H30), C1(H1), C2(H2A),
 C11(H11), C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C26(H26),
  C35(H35), C37(H37), C38(H38), C39(H39), C47(H47), C48(H48), C49(H49),
 C50(H50), C59(H59), C61(H61), C62(H62), C63(H63), C71(H71), C72(H72)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C102(H10A,H10B,H10C), C202(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.41046(3) 0.49787(2) 0.21834(2) 0.02755(10) Uani 1 1 d . . . . .
Fe2 Fe 0.67046(3) 0.96300(2) 0.31794(2) 0.03142(11) Uani 1 1 d . . . . .
N1 N 0.28314(15) 0.47063(12) 0.26395(12) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.17107(17) 0.47577(15) 0.35296(15) 0.0456(6) Uani 1 1 d . . . . .
H2 H 0.141415 0.485073 0.393422 0.055 Uiso 1 1 calc R . . . .
N3 N 0.41411(14) 0.52876(11) 0.30987(11) 0.0277(4) Uani 1 1 d . . . . .
N4 N 0.48014(14) 0.56024(11) 0.33974(11) 0.0294(4) Uani 1 1 d . . . . .
N5 N 0.34487(15) 0.55762(12) 0.40995(11) 0.0319(4) Uani 1 1 d . . . . .
N6 N 0.59045(16) 0.82628(12) 0.40263(11) 0.0319(4) Uani 1 1 d . . . . .
N7 N 0.65339(16) 0.88103(12) 0.38739(12) 0.0330(5) Uani 1 1 d . . . . .
N8 N 0.71615(16) 0.79732(12) 0.44951(12) 0.0333(5) Uani 1 1 d . . . . .
N9 N 0.78468(16) 0.97221(12) 0.35943(13) 0.0364(5) Uani 1 1 d . . . . .
N10 N 0.87925(19) 0.92648(15) 0.42879(15) 0.0458(6) Uani 1 1 d . . . . .
H10 H 0.903352 0.896845 0.458450 0.055 Uiso 1 1 calc R . . . .
N11 N 0.46786(15) 0.40490(11) 0.24178(11) 0.0301(4) Uani 1 1 d . . . . .
N12 N 0.59318(17) 0.34250(12) 0.25473(13) 0.0363(5) Uani 1 1 d . . . . .
H12 H 0.651791 0.331405 0.255061 0.044 Uiso 1 1 calc R . . . .
N13 N 0.54100(15) 0.52343(11) 0.18996(11) 0.0284(4) Uani 1 1 d . . . . .
N14 N 0.58723(15) 0.58617(11) 0.16629(11) 0.0302(4) Uani 1 1 d . . . . .
N15 N 0.68700(15) 0.50510(11) 0.19943(11) 0.0297(4) Uani 1 1 d . . . . .
N16 N 0.74064(16) 0.82944(12) 0.24766(13) 0.0348(5) Uani 1 1 d . . . . .
N17 N 0.73039(16) 0.90145(12) 0.25026(12) 0.0338(5) Uani 1 1 d . . . . .
N18 N 0.79841(17) 0.88466(12) 0.14607(13) 0.0372(5) Uani 1 1 d . . . . .
N19 N 0.7838(2) 1.06370(14) 0.13555(15) 0.0490(6) Uani 1 1 d . . . . .
H19 H 0.814661 1.059324 0.094193 0.059 Uiso 1 1 calc R . . . .
N20 N 0.71142(17) 1.03614(12) 0.24050(13) 0.0378(5) Uani 1 1 d . . . . .
N21 N 0.38988(16) 0.47774(12) 0.12456(12) 0.0339(5) Uani 1 1 d . . . . .
N22 N 0.3503(2) 0.51631(15) 0.02413(14) 0.0490(6) Uani 1 1 d . . . . .
H22 H 0.332662 0.544985 -0.009315 0.059 Uiso 1 1 calc R . . . .
N23 N 0.36979(15) 0.59130(11) 0.18448(11) 0.0293(4) Uani 1 1 d . . . . .
N24 N 0.35909(15) 0.65641(11) 0.21091(11) 0.0303(4) Uani 1 1 d . . . . .
N25 N 0.33479(17) 0.66824(13) 0.10192(12) 0.0353(5) Uani 1 1 d . . . . .
N26 N 0.51697(17) 0.90966(12) 0.24538(12) 0.0343(5) Uani 1 1 d . . . . .
N27 N 0.55008(16) 0.95027(12) 0.29040(12) 0.0332(5) Uani 1 1 d . . . . .
N28 N 0.39996(16) 0.96662(12) 0.30205(12) 0.0353(5) Uani 1 1 d . . . . .
N29 N 0.59710(17) 1.02942(13) 0.37607(13) 0.0374(5) Uani 1 1 d . . . . .
N30 N 0.4622(2) 1.07584(16) 0.41390(16) 0.0512(7) Uani 1 1 d . . . . .
H30 H 0.402494 1.085056 0.419415 0.061 Uiso 1 1 calc R . . . .
C1 C 0.2053(2) 0.43792(17) 0.24976(18) 0.0441(7) Uani 1 1 d . . . . .
H1 H 0.200443 0.416708 0.208573 0.053 Uiso 1 1 calc R . . . .
C2 C 0.1364(2) 0.4408(2) 0.3040(2) 0.0520(8) Uani 1 1 d . . . . .
H2A H 0.075450 0.422062 0.307614 0.062 Uiso 1 1 calc R . . . .
C3 C 0.26026(18) 0.49306(15) 0.32621(15) 0.0347(5) Uani 1 1 d . . . . .
C4 C 0.33431(17) 0.52737(14) 0.35215(13) 0.0306(5) Uani 1 1 d . . . . .
C5 C 0.2719(2) 0.58267(16) 0.46210(15) 0.0412(6) Uani 1 1 d D . . . .
H5A H 0.293068 0.576919 0.507681 0.049 Uiso 1 1 calc R . . . .
H5B H 0.215712 0.552688 0.464944 0.049 Uiso 1 1 calc R . . . .
C6 C 0.2472(3) 0.66082(19) 0.44558(19) 0.0596(9) Uani 1 1 d D . . . .
H6 H 0.304557 0.690350 0.443161 0.071 Uiso 1 1 calc R . . . .
C7 C 0.1764(3) 0.6840(3) 0.5032(3) 0.0816(14) Uani 1 1 d D . . . .
H7A H 0.122542 0.651864 0.510216 0.122 Uiso 1 1 calc GR . . . .
H7B H 0.156925 0.732911 0.491014 0.122 Uiso 1 1 calc GR . . . .
H7C H 0.203869 0.682206 0.545687 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.2127(3) 0.6733(3) 0.3773(2) 0.0736(12) Uani 1 1 d D . . . .
H8A H 0.261819 0.661987 0.340262 0.110 Uiso 1 1 calc GR . . . .
H8B H 0.195013 0.723472 0.369608 0.110 Uiso 1 1 calc GR . . . .
H8C H 0.158635 0.642576 0.377504 0.110 Uiso 1 1 calc GR . . . .
C9 C 0.43695(17) 0.57718(14) 0.39983(13) 0.0302(5) Uani 1 1 d . . . . .
C10 C 0.48299(18) 0.61323(14) 0.44881(13) 0.0307(5) Uani 1 1 d . . . . .
C11 C 0.53596(18) 0.67420(14) 0.42382(13) 0.0314(5) Uani 1 1 d . . . . .
H11 H 0.540738 0.691893 0.376636 0.038 Uiso 1 1 calc R . . . .
C12 C 0.58164(19) 0.70893(14) 0.46810(13) 0.0329(5) Uani 1 1 d . . . . .
C13 C 0.5770(2) 0.68209(16) 0.53729(14) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.609253 0.705412 0.567341 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5246(2) 0.62106(16) 0.56146(14) 0.0397(6) Uani 1 1 d . . . . .
H14 H 0.521272 0.602670 0.608361 0.048 Uiso 1 1 calc R . . . .
C15 C 0.4774(2) 0.58675(15) 0.51841(14) 0.0355(5) Uani 1 1 d . . . . .
H15 H 0.441192 0.545340 0.535723 0.043 Uiso 1 1 calc R . . . .
C16 C 0.62952(19) 0.77652(14) 0.43995(13) 0.0325(5) Uani 1 1 d . . . . .
C17 C 0.7908(2) 0.75319(16) 0.47341(17) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.763683 0.709939 0.501662 0.051 Uiso 1 1 calc R . . . .
H17B H 0.824138 0.780516 0.502744 0.051 Uiso 1 1 calc R . . . .
C18 C 0.8601(3) 0.7308(2) 0.4115(2) 0.0595(9) Uani 1 1 d . . . . .
H18 H 0.884335 0.775165 0.382493 0.071 Uiso 1 1 calc R . . . .
C19 C 0.9408(4) 0.6938(4) 0.4407(4) 0.106(2) Uani 1 1 d . . . . .
H19A H 0.968806 0.726340 0.467834 0.159 Uiso 1 1 calc GR . . . .
H19B H 0.987222 0.680590 0.402700 0.159 Uiso 1 1 calc GR . . . .
H19C H 0.918139 0.650742 0.470218 0.159 Uiso 1 1 calc GR . . . .
C20 C 0.8142(4) 0.6857(3) 0.3676(3) 0.0758(12) Uani 1 1 d . . . . .
H20A H 0.788135 0.642549 0.395461 0.114 Uiso 1 1 calc GR . . . .
H20B H 0.860033 0.672031 0.329373 0.114 Uiso 1 1 calc GR . . . .
H20C H 0.764481 0.712817 0.349101 0.114 Uiso 1 1 calc GR . . . .
C21 C 0.72732(18) 0.86359(15) 0.41580(14) 0.0337(5) Uani 1 1 d . . . . .
C22 C 0.8004(2) 0.91678(16) 0.40324(15) 0.0377(6) Uani 1 1 d . . . . .
C23 C 0.9148(2) 0.99142(19) 0.3997(2) 0.0536(8) Uani 1 1 d . . . . .
H23 H 0.970497 1.012798 0.407598 0.064 Uiso 1 1 calc R . . . .
C24 C 0.8561(2) 1.01957(17) 0.35760(18) 0.0458(7) Uani 1 1 d . . . . .
H24 H 0.863168 1.064679 0.331184 0.055 Uiso 1 1 calc R . . . .
C25 C 0.4418(2) 0.33597(14) 0.26577(14) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.379890 0.318374 0.275255 0.042 Uiso 1 1 calc R . . . .
C26 C 0.5183(2) 0.29717(15) 0.27374(16) 0.0403(6) Uani 1 1 d . . . . .
H26 H 0.520048 0.247907 0.289493 0.048 Uiso 1 1 calc R . . . .
C27 C 0.56007(18) 0.40694(14) 0.23556(13) 0.0304(5) Uani 1 1 d . . . . .
C28 C 0.60147(17) 0.47574(13) 0.20898(13) 0.0290(5) Uani 1 1 d . . . . .
C29 C 0.77062(18) 0.47500(15) 0.22458(15) 0.0350(5) Uani 1 1 d . . . . .
H29A H 0.824339 0.482510 0.187351 0.042 Uiso 1 1 calc R . . . .
H29B H 0.761845 0.422886 0.236335 0.042 Uiso 1 1 calc R . . . .
C30 C 0.7913(2) 0.50910(16) 0.28773(16) 0.0396(6) Uani 1 1 d . . . . .
H30A H 0.794773 0.562084 0.276431 0.047 Uiso 1 1 calc R . . . .
C31 C 0.8850(3) 0.4832(2) 0.3044(2) 0.0594(9) Uani 1 1 d . . . . .
H31A H 0.882253 0.431384 0.316581 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.900482 0.507010 0.343352 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.932502 0.494396 0.264102 0.089 Uiso 1 1 calc GR . . . .
C32 C 0.7150(3) 0.4922(2) 0.34919(17) 0.0511(8) Uani 1 1 d . . . . .
H32A H 0.656617 0.513245 0.338594 0.077 Uiso 1 1 calc GR . . . .
H32B H 0.731999 0.512191 0.389742 0.077 Uiso 1 1 calc GR . . . .
H32C H 0.707424 0.440288 0.358692 0.077 Uiso 1 1 calc GR . . . .
C33 C 0.67495(18) 0.57444(14) 0.17282(13) 0.0304(5) Uani 1 1 d . . . . .
C34 C 0.74868(18) 0.62866(14) 0.15434(14) 0.0332(5) Uani 1 1 d . . . . .
C35 C 0.73198(18) 0.69673(14) 0.17631(13) 0.0314(5) Uani 1 1 d . . . . .
H35 H 0.673837 0.707150 0.202113 0.038 Uiso 1 1 calc R . . . .
C36 C 0.80096(19) 0.74945(14) 0.16026(15) 0.0356(6) Uani 1 1 d . . . . .
C37 C 0.8860(2) 0.73379(16) 0.12210(19) 0.0476(8) Uani 1 1 d . . . . .
H37 H 0.933362 0.769260 0.111585 0.057 Uiso 1 1 calc R . . . .
C38 C 0.9014(2) 0.66662(18) 0.0996(2) 0.0564(10) Uani 1 1 d . . . . .
H38 H 0.959513 0.656302 0.073621 0.068 Uiso 1 1 calc R . . . .
C39 C 0.8328(2) 0.61396(17) 0.11445(18) 0.0464(7) Uani 1 1 d . . . . .
H39 H 0.843164 0.568450 0.097578 0.056 Uiso 1 1 calc R . . . .
C40 C 0.78081(18) 0.82006(14) 0.18451(15) 0.0348(5) Uani 1 1 d . . . . .
C41 C 0.8306(3) 0.89957(17) 0.07145(17) 0.0496(8) Uani 1 1 d . . . . .
H41A H 0.862571 0.856932 0.053766 0.060 Uiso 1 1 calc R . . . .
H41B H 0.875987 0.939480 0.063850 0.060 Uiso 1 1 calc R . . . .
C42 C 0.7525(3) 0.9186(2) 0.0317(2) 0.0641(10) Uani 1 1 d . . . . .
H42 H 0.723401 0.963542 0.047973 0.077 Uiso 1 1 calc R . . . .
C43 C 0.7917(5) 0.9330(3) -0.0443(2) 0.099(2) Uani 1 1 d . . . . .
H43A H 0.845664 0.964952 -0.049517 0.149 Uiso 1 1 calc GR . . . .
H43B H 0.744304 0.955589 -0.069171 0.149 Uiso 1 1 calc GR . . . .
H43C H 0.810560 0.887851 -0.063087 0.149 Uiso 1 1 calc GR . . . .
C44 C 0.6782(5) 0.8605(3) 0.0427(3) 0.0932(17) Uani 1 1 d . . . . .
H44A H 0.703545 0.817790 0.022044 0.140 Uiso 1 1 calc GR . . . .
H44B H 0.625069 0.877575 0.020978 0.140 Uiso 1 1 calc GR . . . .
H44C H 0.658216 0.848766 0.092264 0.140 Uiso 1 1 calc GR . . . .
C45 C 0.76493(19) 0.93379(15) 0.18942(15) 0.0357(6) Uani 1 1 d . . . . .
C46 C 0.7555(2) 1.01014(15) 0.18436(16) 0.0393(6) Uani 1 1 d . . . . .
C47 C 0.7557(3) 1.12621(17) 0.1622(2) 0.0548(9) Uani 1 1 d . . . . .
H47 H 0.765517 1.173037 0.139609 0.066 Uiso 1 1 calc R . . . .
C48 C 0.7111(2) 1.10863(16) 0.22705(18) 0.0467(7) Uani 1 1 d . . . . .
H48 H 0.684026 1.141396 0.258024 0.056 Uiso 1 1 calc R . . . .
C49 C 0.3936(2) 0.42204(16) 0.08462(17) 0.0433(7) Uani 1 1 d . . . . .
H49 H 0.410222 0.374495 0.098350 0.052 Uiso 1 1 calc R . . . .
C50 C 0.3700(3) 0.44491(19) 0.02241(19) 0.0549(9) Uani 1 1 d . . . . .
H50 H 0.367453 0.417043 -0.015042 0.066 Uiso 1 1 calc R . . . .
C51 C 0.3632(2) 0.53415(16) 0.08637(15) 0.0377(6) Uani 1 1 d . . . . .
C52 C 0.35454(19) 0.59892(15) 0.11992(14) 0.0334(5) Uani 1 1 d . . . . .
C53 C 0.3315(2) 0.70013(18) 0.03122(15) 0.0457(7) Uani 1 1 d . . . . .
H53A H 0.311560 0.750464 0.032692 0.055 Uiso 1 1 calc R . . . .
H53B H 0.284912 0.674188 0.011146 0.055 Uiso 1 1 calc R . . . .
C54 C 0.4253(3) 0.6976(2) -0.01500(17) 0.0537(8) Uani 1 1 d . . . . .
H54 H 0.441846 0.646368 -0.019486 0.064 Uiso 1 1 calc R . . . .
C55 C 0.4151(4) 0.7329(3) -0.0860(2) 0.0839(15) Uani 1 1 d . . . . .
H55A H 0.369775 0.706108 -0.105639 0.126 Uiso 1 1 calc GR . . . .
H55B H 0.475148 0.733132 -0.116091 0.126 Uiso 1 1 calc GR . . . .
H55C H 0.393909 0.782068 -0.082108 0.126 Uiso 1 1 calc GR . . . .
C56 C 0.5002(3) 0.7320(3) 0.0154(2) 0.0694(11) Uani 1 1 d . . . . .
H56A H 0.481185 0.780201 0.026217 0.104 Uiso 1 1 calc GR . . . .
H56B H 0.557558 0.734778 -0.017918 0.104 Uiso 1 1 calc GR . . . .
H56C H 0.510854 0.703377 0.057628 0.104 Uiso 1 1 calc GR . . . .
C57 C 0.33869(18) 0.70195(14) 0.16055(13) 0.0317(5) Uani 1 1 d . . . . .
C58 C 0.32273(18) 0.77798(14) 0.16748(13) 0.0319(5) Uani 1 1 d . . . . .
C59 C 0.37919(18) 0.81294(14) 0.20504(14) 0.0325(5) Uani 1 1 d . . . . .
H59 H 0.427346 0.787784 0.224187 0.039 Uiso 1 1 calc R . . . .
C60 C 0.3647(2) 0.88491(14) 0.21438(14) 0.0347(5) Uani 1 1 d . . . . .
C61 C 0.2953(2) 0.92191(16) 0.18502(16) 0.0415(6) Uani 1 1 d . . . . .
H61 H 0.287034 0.971442 0.189828 0.050 Uiso 1 1 calc R . . . .
C62 C 0.2384(2) 0.88671(16) 0.14883(16) 0.0421(6) Uani 1 1 d . . . . .
H62 H 0.190324 0.911961 0.129659 0.051 Uiso 1 1 calc R . . . .
C63 C 0.2512(2) 0.81474(16) 0.14044(15) 0.0371(6) Uani 1 1 d . . . . .
H63 H 0.211252 0.790530 0.116300 0.045 Uiso 1 1 calc R . . . .
C64 C 0.4271(2) 0.91958(14) 0.25333(14) 0.0346(5) Uani 1 1 d . . . . .
C65 C 0.3052(2) 0.98030(19) 0.33631(17) 0.0498(8) Uani 1 1 d D . . . .
H65A H 0.259928 0.962790 0.308987 0.060 Uiso 1 1 calc R . . . .
H65B H 0.296572 1.032454 0.337602 0.060 Uiso 1 1 calc R . . . .
C66 C 0.2857(3) 0.9439(2) 0.4097(2) 0.0806(15) Uani 1 1 d D . . . .
H66 H 0.324847 0.967898 0.438486 0.097 Uiso 1 1 calc R . . . .
C67 C 0.3089(4) 0.8655(2) 0.4141(3) 0.0937(17) Uani 1 1 d D . . . .
H67A H 0.280077 0.842425 0.380008 0.141 Uiso 1 1 calc GR . . . .
H67B H 0.285406 0.843261 0.460426 0.141 Uiso 1 1 calc GR . . . .
H67C H 0.376307 0.859780 0.404704 0.141 Uiso 1 1 calc GR . . . .
C68 C 0.1856(4) 0.9569(4) 0.4372(4) 0.136(3) Uani 1 1 d D . . . .
H68A H 0.177124 1.007333 0.445031 0.204 Uiso 1 1 calc GR . . . .
H68B H 0.167785 0.927127 0.480738 0.204 Uiso 1 1 calc GR . . . .
H68C H 0.146617 0.944500 0.403608 0.204 Uiso 1 1 calc GR . . . .
C69 C 0.47995(19) 0.98439(14) 0.32351(14) 0.0340(5) Uani 1 1 d . . . . .
C70 C 0.5068(2) 1.03008(15) 0.37198(15) 0.0378(6) Uani 1 1 d . . . . .
C71 C 0.6100(2) 1.07693(19) 0.42232(18) 0.0489(7) Uani 1 1 d . . . . .
H71 H 0.667736 1.088221 0.435521 0.059 Uiso 1 1 calc R . . . .
C72 C 0.5269(3) 1.1053(2) 0.4463(2) 0.0608(10) Uani 1 1 d . . . . .
H72 H 0.515792 1.139253 0.479335 0.073 Uiso 1 1 calc R . . . .
N101 N 0.9706(3) 0.8542(2) 0.5362(2) 0.0790(11) Uani 1 1 d . . . . .
C101 C 0.9717(3) 0.8124(3) 0.5797(3) 0.0742(12) Uani 1 1 d . . . . .
C102 C 0.9709(4) 0.7561(4) 0.6368(4) 0.108(2) Uani 1 1 d . . . . .
H10A H 1.028444 0.728731 0.630009 0.162 Uiso 1 1 calc GR . . . .
H10B H 0.917833 0.724105 0.638044 0.162 Uiso 1 1 calc GR . . . .
H10C H 0.965905 0.777840 0.680476 0.162 Uiso 1 1 calc GR . . . .
N201 N 0.2459(4) 0.5867(3) -0.0753(3) 0.116(2) Uani 1 1 d . . . . .
C201 C 0.1853(5) 0.6219(4) -0.0827(3) 0.0917(16) Uani 1 1 d . . . . .
C202 C 0.1021(6) 0.6653(5) -0.0895(4) 0.132(3) Uani 1 1 d . . . . .
H20D H 0.049457 0.633754 -0.091210 0.199 Uiso 1 1 calc GR . . . .
H20E H 0.113389 0.697530 -0.132043 0.199 Uiso 1 1 calc GR . . . .
H20F H 0.088129 0.693366 -0.049855 0.199 Uiso 1 1 calc GR . . . .
B1 B 0.2823(2) 1.17737(17) 0.35492(16) 0.0533(9) Uani 1 1 d D . . . .
F11 F 0.21275(17) 1.15008(14) 0.32592(14) 0.0804(7) Uani 1 1 d D . . . .
F12 F 0.26569(18) 1.24773(11) 0.36588(14) 0.0730(6) Uani 1 1 d D . . . .
F13 F 0.36461(17) 1.17140(15) 0.31333(14) 0.0853(8) Uani 1 1 d D . . . .
F14 F 0.28575(15) 1.13600(12) 0.41834(11) 0.0603(5) Uani 1 1 d D . . . .
B2 B 0.9170(3) 1.1457(3) -0.0095(2) 0.0599(11) Uani 1 1 d . . . . .
F21 F 0.8347(2) 1.1796(2) 0.00846(15) 0.0918(9) Uani 1 1 d . . . . .
F22 F 0.9847(2) 1.1770(2) 0.02067(16) 0.1090(12) Uani 1 1 d . . . . .
F23 F 0.94490(18) 1.15014(17) -0.07949(12) 0.0766(8) Uani 1 1 d . . . . .
F24 F 0.9084(3) 1.07530(17) 0.0154(2) 0.1271(17) Uani 1 1 d . . . . .
B3 B 0.8054(8) 0.2637(4) 0.2920(7) 0.155(6) Uani 1 1 d . . . . .
F31 F 0.7823(7) 0.3123(3) 0.3298(3) 0.204(4) Uani 1 1 d . . . . .
F32 F 0.7634(2) 0.27314(16) 0.23211(19) 0.0914(9) Uani 1 1 d . . . . .
F34 F 0.8333(4) 0.20196(18) 0.3098(3) 0.165(3) Uani 1 1 d . . . . .
F33 F 0.8951(5) 0.3059(4) 0.2633(6) 0.242(4) Uani 1 1 d . . . . .
B4 B -0.0157(3) 0.4911(2) 0.4842(2) 0.070(3) Uani 0.5 1 d D . P A -1
F41 F -0.0999(2) 0.5222(2) 0.4812(3) 0.108(3) Uani 0.5 1 d D . P A -1
F42 F -0.0073(3) 0.43135(17) 0.4486(2) 0.0756(14) Uani 0.5 1 d D . P A -1
F43 F 0.0531(2) 0.5386(2) 0.4577(3) 0.091(3) Uani 0.5 1 d D . P A -1
F44 F -0.0096(6) 0.4722(4) 0.55461(19) 0.184(6) Uani 0.5 1 d D . P A -1
B5 B 1.0806(4) 0.4984(4) 0.0772(4) 0.094(5) Uani 0.5 1 d D . P . .
F51 F 1.1207(6) 0.5640(4) 0.0754(5) 0.170(5) Uani 0.5 1 d D . P . .
F52 F 0.9935(4) 0.4962(5) 0.1151(5) 0.174(5) Uani 0.5 1 d D . P . .
F53 F 1.1342(6) 0.4476(5) 0.1045(6) 0.187(5) Uani 0.5 1 d D . P . .
F54 F 1.0762(8) 0.4851(7) 0.0083(4) 0.266(10) Uani 0.5 1 d D . 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 N1 1.986(2) . ?
Fe1 N3 1.955(2) . ?
Fe1 N11 1.979(2) . ?
Fe1 N13 1.952(2) . ?
Fe1 N21 1.988(2) . ?
Fe1 N23 1.941(2) . ?
Fe2 N7 1.953(2) . ?
Fe2 N9 1.981(3) . ?
Fe2 N17 1.951(2) . ?
Fe2 N20 1.979(2) . ?
Fe2 N27 1.939(2) . ?
Fe2 N29 1.974(2) . ?
N1 C1 1.374(4) . ?
N1 C3 1.329(4) . ?
N2 H2 0.8800 . ?
N2 C2 1.375(5) . ?
N2 C3 1.358(3) . ?
N3 N4 1.368(3) . ?
N3 C4 1.324(3) . ?
N4 C9 1.320(3) . ?
N5 C4 1.350(4) . ?
N5 C5 1.471(3) . ?
N5 C9 1.376(3) . ?
N6 N7 1.366(3) . ?
N6 C16 1.316(4) . ?
N7 C21 1.315(4) . ?
N8 C16 1.371(4) . ?
N8 C17 1.472(4) . ?
N8 C21 1.354(4) . ?
N9 C22 1.331(4) . ?
N9 C24 1.370(4) . ?
N10 H10 0.8800 . ?
N10 C22 1.345(4) . ?
N10 C23 1.369(4) . ?
N11 C25 1.373(3) . ?
N11 C27 1.333(3) . ?
N12 H12 0.8800 . ?
N12 C26 1.374(4) . ?
N12 C27 1.344(3) . ?
N13 N14 1.370(3) . ?
N13 C28 1.323(3) . ?
N14 C33 1.321(3) . ?
N15 C28 1.348(3) . ?
N15 C29 1.476(3) . ?
N15 C33 1.379(3) . ?
N16 N17 1.366(3) . ?
N16 C40 1.320(4) . ?
N17 C45 1.321(4) . ?
N18 C40 1.373(3) . ?
N18 C41 1.475(4) . ?
N18 C45 1.356(4) . ?
N19 H19 0.8800 . ?
N19 C46 1.346(4) . ?
N19 C47 1.368(4) . ?
N20 C46 1.326(4) . ?
N20 C48 1.364(4) . ?
N21 C49 1.364(4) . ?
N21 C51 1.333(4) . ?
N22 H22 0.8800 . ?
N22 C50 1.373(4) . ?
N22 C51 1.342(4) . ?
N23 N24 1.374(3) . ?
N23 C52 1.319(3) . ?
N24 C57 1.316(3) . ?
N25 C52 1.359(4) . ?
N25 C53 1.472(3) . ?
N25 C57 1.378(3) . ?
N26 N27 1.367(3) . ?
N26 C64 1.311(4) . ?
N27 C69 1.324(4) . ?
N28 C64 1.379(4) . ?
N28 C65 1.476(4) . ?
N28 C69 1.355(4) . ?
N29 C70 1.333(4) . ?
N29 C71 1.369(4) . ?
N30 H30 0.8800 . ?
N30 C70 1.345(4) . ?
N30 C72 1.365(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.357(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.444(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.509(4) . ?
C6 C8 1.506(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.473(4) . ?
C10 C11 1.394(4) . ?
C10 C15 1.405(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 C13 1.400(4) . ?
C12 C16 1.474(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.550(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.523(6) . ?
C18 C20 1.498(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.444(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.353(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.351(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.449(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(4) . ?
C30 H30A 1.0000 . ?
C30 C31 1.521(4) . ?
C30 C32 1.526(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.468(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(4) . ?
C36 C37 1.395(4) . ?
C36 C40 1.466(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(4) . ?
C39 H39 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.501(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.520(6) . ?
C42 C44 1.522(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.437(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.355(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.355(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.436(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.528(5) . ?
C54 H54 1.0000 . ?
C54 C55 1.519(5) . ?
C54 C56 1.501(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.463(4) . ?
C58 C59 1.395(4) . ?
C58 C63 1.394(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(4) . ?
C60 C61 1.392(4) . ?
C60 C64 1.470(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.384(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(4) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.528(4) . ?
C66 H66 1.0000 . ?
C66 C67 1.509(4) . ?
C66 C68 1.506(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.441(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.359(5) . ?
C72 H72 0.9500 . ?
N101 C101 1.110(6) . ?
C101 C102 1.469(7) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N201 C201 1.120(7) . ?
C201 C202 1.475(9) . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
B1 F11 1.364(4) . ?
B1 F12 1.375(4) . ?
B1 F13 1.358(4) . ?
B1 F14 1.416(4) . ?
B2 F21 1.370(6) . ?
B2 F22 1.389(5) . ?
B2 F23 1.373(5) . ?
B2 F24 1.367(6) . ?
B3 F31 1.246(11) . ?
B3 F32 1.408(10) . ?
B3 F34 1.264(8) . ?
B3 F33 1.540(15) . ?
B4 F41 1.364(4) . ?
B4 F42 1.375(4) . ?
B4 F43 1.358(4) . ?
B4 F44 1.416(4) . ?
B5 F51 1.364(4) . ?
B5 F52 1.373(4) . ?
B5 F53 1.356(4) . ?
B5 F54 1.415(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N21 95.30(10) . . ?
N3 Fe1 N1 79.96(9) . . ?
N3 Fe1 N11 92.57(9) . . ?
N3 Fe1 N21 170.62(9) . . ?
N11 Fe1 N1 96.04(9) . . ?
N11 Fe1 N21 95.99(9) . . ?
N13 Fe1 N1 169.89(9) . . ?
N13 Fe1 N3 90.76(9) . . ?
N13 Fe1 N11 80.26(9) . . ?
N13 Fe1 N21 94.45(9) . . ?
N23 Fe1 N1 91.91(9) . . ?
N23 Fe1 N3 91.85(9) . . ?
N23 Fe1 N11 171.48(9) . . ?
N23 Fe1 N13 92.40(9) . . ?
N23 Fe1 N21 80.17(9) . . ?
N7 Fe2 N9 80.50(10) . . ?
N7 Fe2 N20 168.29(10) . . ?
N7 Fe2 N29 95.24(10) . . ?
N17 Fe2 N7 89.85(10) . . ?
N17 Fe2 N9 92.76(10) . . ?
N17 Fe2 N20 80.45(10) . . ?
N17 Fe2 N29 171.27(10) . . ?
N20 Fe2 N9 93.34(10) . . ?
N27 Fe2 N7 93.24(10) . . ?
N27 Fe2 N9 171.96(10) . . ?
N27 Fe2 N17 92.26(10) . . ?
N27 Fe2 N20 93.68(10) . . ?
N27 Fe2 N29 80.39(10) . . ?
N29 Fe2 N9 95.08(10) . . ?
N29 Fe2 N20 95.22(10) . . ?
C1 N1 Fe1 139.5(2) . . ?
C3 N1 Fe1 114.33(18) . . ?
C3 N1 C1 106.1(2) . . ?
C2 N2 H2 126.9 . . ?
C3 N2 H2 126.9 . . ?
C3 N2 C2 106.1(3) . . ?
N4 N3 Fe1 134.16(16) . . ?
C4 N3 Fe1 116.37(17) . . ?
C4 N3 N4 109.0(2) . . ?
C9 N4 N3 105.4(2) . . ?
C4 N5 C5 127.8(2) . . ?
C4 N5 C9 104.1(2) . . ?
C9 N5 C5 126.1(2) . . ?
C16 N6 N7 105.7(2) . . ?
N6 N7 Fe2 134.18(18) . . ?
C21 N7 Fe2 114.66(18) . . ?
C21 N7 N6 109.0(2) . . ?
C16 N8 C17 128.7(2) . . ?
C21 N8 C16 104.1(2) . . ?
C21 N8 C17 125.3(2) . . ?
C22 N9 Fe2 114.11(19) . . ?
C22 N9 C24 106.4(3) . . ?
C24 N9 Fe2 139.5(2) . . ?
C22 N10 H10 126.7 . . ?
C22 N10 C23 106.7(3) . . ?
C23 N10 H10 126.7 . . ?
C25 N11 Fe1 139.37(19) . . ?
C27 N11 Fe1 114.36(17) . . ?
C27 N11 C25 106.2(2) . . ?
C26 N12 H12 126.4 . . ?
C27 N12 H12 126.4 . . ?
C27 N12 C26 107.1(2) . . ?
N14 N13 Fe1 133.94(17) . . ?
C28 N13 Fe1 115.96(17) . . ?
C28 N13 N14 108.6(2) . . ?
C33 N14 N13 106.0(2) . . ?
C28 N15 C29 127.6(2) . . ?
C28 N15 C33 104.5(2) . . ?
C33 N15 C29 126.9(2) . . ?
C40 N16 N17 106.5(2) . . ?
N16 N17 Fe2 135.34(18) . . ?
C45 N17 Fe2 115.99(19) . . ?
C45 N17 N16 108.5(2) . . ?
C40 N18 C41 129.2(3) . . ?
C45 N18 C40 104.6(2) . . ?
C45 N18 C41 125.5(2) . . ?
C46 N19 H19 126.4 . . ?
C46 N19 C47 107.2(3) . . ?
C47 N19 H19 126.4 . . ?
C46 N20 Fe2 114.36(19) . . ?
C46 N20 C48 106.9(2) . . ?
C48 N20 Fe2 138.7(2) . . ?
C49 N21 Fe1 139.7(2) . . ?
C51 N21 Fe1 114.33(19) . . ?
C51 N21 C49 106.0(2) . . ?
C50 N22 H22 126.4 . . ?
C51 N22 H22 126.4 . . ?
C51 N22 C50 107.2(3) . . ?
N24 N23 Fe1 134.42(17) . . ?
C52 N23 Fe1 116.60(18) . . ?
C52 N23 N24 108.7(2) . . ?
C57 N24 N23 106.1(2) . . ?
C52 N25 C53 125.5(2) . . ?
C52 N25 C57 104.4(2) . . ?
C57 N25 C53 128.8(2) . . ?
C64 N26 N27 106.1(2) . . ?
N26 N27 Fe2 134.59(18) . . ?
C69 N27 Fe2 116.54(19) . . ?
C69 N27 N26 108.8(2) . . ?
C64 N28 C65 128.0(2) . . ?
C69 N28 C64 104.1(2) . . ?
C69 N28 C65 126.2(2) . . ?
C70 N29 Fe2 114.66(19) . . ?
C70 N29 C71 106.2(3) . . ?
C71 N29 Fe2 139.1(2) . . ?
C70 N30 H30 126.4 . . ?
C70 N30 C72 107.3(3) . . ?
C72 N30 H30 126.4 . . ?
N1 C1 H1 125.5 . . ?
C2 C1 N1 109.0(3) . . ?
C2 C1 H1 125.5 . . ?
N2 C2 H2A 126.2 . . ?
C1 C2 N2 107.5(3) . . ?
C1 C2 H2A 126.2 . . ?
N1 C3 N2 111.3(3) . . ?
N1 C3 C4 115.0(2) . . ?
N2 C3 C4 133.7(3) . . ?
N3 C4 N5 109.9(2) . . ?
N3 C4 C3 113.4(2) . . ?
N5 C4 C3 136.6(2) . . ?
N5 C5 H5A 109.1 . . ?
N5 C5 H5B 109.1 . . ?
N5 C5 C6 112.3(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6 108.1 . . ?
C7 C6 C5 109.4(3) . . ?
C7 C6 H6 108.1 . . ?
C8 C6 C5 112.1(3) . . ?
C8 C6 H6 108.1 . . ?
C8 C6 C7 111.0(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 111.6(2) . . ?
N4 C9 C10 123.3(2) . . ?
N5 C9 C10 125.1(2) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C15 119.8(2) . . ?
C15 C10 C9 122.1(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.5(2) . . ?
C11 C12 C16 117.0(2) . . ?
C13 C12 C16 122.5(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
N6 C16 N8 111.3(2) . . ?
N6 C16 C12 122.1(2) . . ?
N8 C16 C12 126.6(2) . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 C18 110.9(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18 108.2 . . ?
C19 C18 C17 107.3(4) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 C17 111.7(3) . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 113.3(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 N8 109.8(2) . . ?
N7 C21 C22 114.9(2) . . ?
N8 C21 C22 135.2(3) . . ?
N9 C22 N10 110.8(3) . . ?
N9 C22 C21 114.0(3) . . ?
N10 C22 C21 135.1(3) . . ?
N10 C23 H23 126.2 . . ?
C24 C23 N10 107.5(3) . . ?
C24 C23 H23 126.2 . . ?
N9 C24 H24 125.7 . . ?
C23 C24 N9 108.6(3) . . ?
C23 C24 H24 125.7 . . ?
N11 C25 H25 125.5 . . ?
C26 C25 N11 109.1(2) . . ?
C26 C25 H25 125.5 . . ?
N12 C26 H26 126.5 . . ?
C25 C26 N12 107.0(2) . . ?
C25 C26 H26 126.5 . . ?
N11 C27 N12 110.6(2) . . ?
N11 C27 C28 114.6(2) . . ?
N12 C27 C28 134.8(2) . . ?
N13 C28 N15 110.1(2) . . ?
N13 C28 C27 113.5(2) . . ?
N15 C28 C27 136.4(2) . . ?
N15 C29 H29A 109.2 . . ?
N15 C29 H29B 109.2 . . ?
N15 C29 C30 112.1(2) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 C32 111.3(2) . . ?
C31 C30 C29 108.9(3) . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 C32 111.1(3) . . ?
C32 C30 H30A 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 N15 110.8(2) . . ?
N14 C33 C34 124.0(2) . . ?
N15 C33 C34 125.2(2) . . ?
C35 C34 C33 118.4(2) . . ?
C39 C34 C33 121.5(3) . . ?
C39 C34 C35 120.1(2) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C40 118.2(2) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 C40 122.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
N16 C40 N18 110.6(2) . . ?
N16 C40 C36 123.3(2) . . ?
N18 C40 C36 126.1(3) . . ?
N18 C41 H41A 109.1 . . ?
N18 C41 H41B 109.1 . . ?
N18 C41 C42 112.4(3) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42 108.3 . . ?
C41 C42 C43 108.8(4) . . ?
C41 C42 C44 112.1(3) . . ?
C43 C42 H42 108.3 . . ?
C43 C42 C44 110.8(5) . . ?
C44 C42 H42 108.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N17 C45 N18 109.9(2) . . ?
N17 C45 C46 114.2(3) . . ?
N18 C45 C46 135.9(3) . . ?
N19 C46 C45 134.8(3) . . ?
N20 C46 N19 110.2(3) . . ?
N20 C46 C45 115.0(2) . . ?
N19 C47 H47 126.5 . . ?
C48 C47 N19 106.9(3) . . ?
C48 C47 H47 126.5 . . ?
N20 C48 H48 125.6 . . ?
C47 C48 N20 108.7(3) . . ?
C47 C48 H48 125.6 . . ?
N21 C49 H49 125.2 . . ?
C50 C49 N21 109.6(3) . . ?
C50 C49 H49 125.2 . . ?
N22 C50 H50 126.8 . . ?
C49 C50 N22 106.5(3) . . ?
C49 C50 H50 126.8 . . ?
N21 C51 N22 110.8(3) . . ?
N21 C51 C52 114.5(2) . . ?
N22 C51 C52 134.7(3) . . ?
N23 C52 N25 109.8(2) . . ?
N23 C52 C51 114.2(2) . . ?
N25 C52 C51 136.0(3) . . ?
N25 C53 H53A 109.2 . . ?
N25 C53 H53B 109.2 . . ?
N25 C53 C54 112.3(3) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C53 C54 H54 108.3 . . ?
C55 C54 C53 108.2(3) . . ?
C55 C54 H54 108.3 . . ?
C56 C54 C53 111.5(3) . . ?
C56 C54 H54 108.3 . . ?
C56 C54 C55 112.2(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N24 C57 N25 111.0(2) . . ?
N24 C57 C58 123.4(2) . . ?
N25 C57 C58 125.6(2) . . ?
C59 C58 C57 117.9(2) . . ?
C63 C58 C57 122.0(2) . . ?
C63 C58 C59 120.0(2) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(2) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C64 117.6(2) . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 C64 122.5(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.3(3) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 H63 120.1 . . ?
C62 C63 C58 119.9(3) . . ?
C62 C63 H63 120.1 . . ?
N26 C64 N28 111.3(2) . . ?
N26 C64 C60 123.6(3) . . ?
N28 C64 C60 125.1(3) . . ?
N28 C65 H65A 109.1 . . ?
N28 C65 H65B 109.1 . . ?
N28 C65 C66 112.4(3) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66 108.0 . . ?
C67 C66 C65 113.0(3) . . ?
C67 C66 H66 108.0 . . ?
C68 C66 C65 107.5(4) . . ?
C68 C66 H66 108.0 . . ?
C68 C66 C67 112.1(5) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N27 C69 N28 109.7(2) . . ?
N27 C69 C70 113.8(3) . . ?
N28 C69 C70 136.5(3) . . ?
N29 C70 N30 110.6(3) . . ?
N29 C70 C69 114.4(3) . . ?
N30 C70 C69 135.0(3) . . ?
N29 C71 H71 125.5 . . ?
C72 C71 N29 108.9(3) . . ?
C72 C71 H71 125.5 . . ?
N30 C72 H72 126.5 . . ?
C71 C72 N30 107.0(3) . . ?
C71 C72 H72 126.5 . . ?
N101 C101 C102 178.4(5) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 176.6(9) . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
F11 B1 F12 110.6(3) . . ?
F11 B1 F14 107.4(2) . . ?
F12 B1 F14 110.2(2) . . ?
F13 B1 F11 109.9(3) . . ?
F13 B1 F12 110.1(3) . . ?
F13 B1 F14 108.6(3) . . ?
F21 B2 F22 108.5(4) . . ?
F21 B2 F23 112.8(4) . . ?
F23 B2 F22 108.6(3) . . ?
F24 B2 F21 109.3(3) . . ?
F24 B2 F22 108.7(4) . . ?
F24 B2 F23 108.9(4) . . ?
F31 B3 F32 110.5(6) . . ?
F31 B3 F34 127.4(11) . . ?
F31 B3 F33 88.4(7) . . ?
F32 B3 F33 97.3(10) . . ?
F34 B3 F32 118.0(7) . . ?
F34 B3 F33 104.0(8) . . ?
F41 B4 F42 110.6(3) . . ?
F41 B4 F44 107.4(2) . . ?
F42 B4 F44 110.2(3) . . ?
F43 B4 F41 109.9(3) . . ?
F43 B4 F42 110.1(3) . . ?
F43 B4 F44 108.6(3) . . ?
F51 B5 F52 111.1(4) . . ?
F51 B5 F54 107.5(4) . . ?
F52 B5 F54 110.4(4) . . ?
F53 B5 F51 109.8(4) . . ?
F53 B5 F52 109.7(4) . . ?
F53 B5 F54 108.3(4) . . ?

_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 1.673
_oxdiff_exptl_absorpt_empirical_full_min 0.654
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 1010 228 ' '
2 0.271 0.422 0.484 11 0 ' '
3 0.364 0.753 0.568 26 3 ' '
4 0.636 0.246 0.432 26 3 ' '
5 0.729 0.578 0.516 11 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# start Validation Reply Form
_vrf_PLAT934_ss387               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: No obvious reason to omit these reflections. So 
left as is. I>sigma: h k l [Error/esd]
 1 4 3  [12.47]
 0 4 1  [12.15] 
;
_vrf_PLAT990_ss387               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: SQUEEZE in PLATON is applied.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by diethylether ether vapour diffusion'
_exptl_crystal_preparation       
'Magnetic properties,redox, ligand field strength, UV-Visible spectra, Evans method NMR, DOSY NMR'
####################################################################### 
# 
# 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_ss711-nome
_database_code_depnum_ccdc_archive 'CCDC 2090518'
loop_
_audit_author_name
_audit_author_address
'Sandhya Singh and Sally Brooker'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Fe2(L4OIm-meta)3](BF4)4'
_chemical_formula_moiety         '2(C72 H78 Fe2 N24 O6), 8(B F4), 11(C H3 N O2)'
_chemical_formula_sum            'C155 H189 B8 F32 Fe4 N59 O34'
_chemical_formula_weight         4340.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBFFeO
_chemical_oxdiff_usercomment     M389
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7611(3)
_cell_length_b                   15.2423(5)
_cell_length_c                   25.9116(7)
_cell_angle_alpha                92.820(2)
_cell_angle_beta                 101.815(2)
_cell_angle_gamma                93.092(2)
_cell_volume                     4916.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18125
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8640
_cell_measurement_theta_min      3.6920
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.464
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  14.00   1.00   27.50    --   -9.35 -99.00   0.00   29
  2  ω    -23.00   4.00   1.00   27.50    --   -9.35  38.00  30.00   27
  3  ω    -30.00  19.00   1.00   27.50    --   -9.35  77.00 -30.00   49
  4  ω    -11.00  20.00   1.00   27.50    --   -9.35  77.00  30.00   31
  5  ω    -41.00  12.00   1.00   27.50    --   -9.35 -77.00 150.00   53
  6  ω    -41.00  20.00   1.00   27.50    --   -9.35  77.00 -90.00   61
  7  ω      4.00  30.00   1.00   27.50    --   -9.35  38.00-120.00   26
  8  ω    -63.00  33.00   1.00   27.50    --    9.98 -38.00  60.00   96
  9  ω    -53.00   3.00   1.00   27.50    --    9.98 -38.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172718000
_diffrn_orient_matrix_UB_12      0.0437001000
_diffrn_orient_matrix_UB_13      -0.0039786000
_diffrn_orient_matrix_UB_21      0.0341731000
_diffrn_orient_matrix_UB_22      0.0029372000
_diffrn_orient_matrix_UB_23      0.0254102000
_diffrn_orient_matrix_UB_31      0.0421004000
_diffrn_orient_matrix_UB_32      -0.0161793000
_diffrn_orient_matrix_UB_33      -0.0111171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17379
_reflns_number_total             23153
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.088
_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     1434
_refine_ls_number_reflns         23153
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.047
_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)+(0.0557P)²+11.6123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O600, O601, N600, C600, H60A, H60B, H60C
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: H29A(0.7) H29B(0.7) H29C(0.3) H29D(0.3) C30A(0.7) H30A(0.7)
 C30B(0.3) H30B(0.3) C31A(0.7) H31A(0.7) H31B(0.7) H31C(0.7) C31B(0.3)
 H31D(0.3) H31E(0.3) H31F(0.3) C32A(0.7) H32A(0.7) H32B(0.7) H32C(0.7)
 C32B(0.3) H32D(0.3) H32E(0.3) H32F(0.3) F22(0.8) F23(0.8) F24(0.8) F25(0.2)
 F26(0.2) F27(0.2) F44(0.5) F42(0.5) F43(0.5) F47(0.5) F45(0.5) F46(0.5)
 O600(0.5) O601(0.5) N600(0.5) C600(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30A(H30A), C30B(H30B), C42(H42), C54(H54), C66(H66)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C29(H29A,H29B), C29(H29C,H29D), C41(H41A,H41B),
 C53(H53A,H53B), C65(H65A,H65B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C35(H35), C36(H36), C37(H37), C39(H39), C47(H47), C48(H48),
  C49(H49), C50(H50), C59(H59), C60(H60), C61(H61), C63(H63), C71(H71), C72(H72)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,
 H32E,H32F), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C100(H10A,H10B,
 H10C), C200(H20D,H20E,H20F), C300(H30C,H30D,H30E), C400(H40A,H40B,H40C),
 C500(H50A,H50B,H50C), C600(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72468(3) 0.93827(3) 0.39729(2) 0.01404(10) Uani 1 1 d . . . . .
Fe2 Fe 0.71913(3) 0.43882(3) 0.12164(2) 0.01751(10) Uani 1 1 d . . . . .
O1 O 0.80205(18) 0.91755(15) 0.56122(8) 0.0246(5) Uani 1 1 d . . . . .
O2 O 0.4315(2) 0.34797(17) 0.01123(9) 0.0327(6) Uani 1 1 d . . . . .
O3 O 0.87007(18) 1.19036(14) 0.39808(10) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.8471(4) 0.19581(19) 0.17231(13) 0.0658(11) Uani 1 1 d . . . . .
O5 O 0.43425(18) 1.05071(15) 0.40322(9) 0.0246(5) Uani 1 1 d . . . . .
O6 O 0.88196(18) 0.43040(15) -0.00657(9) 0.0264(5) Uani 1 1 d . . . . .
N1 N 0.75832(19) 0.92268(16) 0.47446(10) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.66062(19) 0.81998(16) 0.39725(9) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.60459(19) 0.76174(16) 0.35850(9) 0.0159(5) Uani 1 1 d . . . . .
N4 N 0.61669(19) 0.70384(16) 0.43638(9) 0.0167(5) Uani 1 1 d . . . . .
N5 N 0.6200(2) 0.47715(18) 0.22234(10) 0.0214(5) Uani 1 1 d . . . . .
N6 N 0.6133(2) 0.44795(18) 0.17021(10) 0.0204(5) Uani 1 1 d . . . . .
N7 N 0.44888(19) 0.45990(16) 0.18110(9) 0.0156(5) Uani 1 1 d . . . . .
N8 N 0.5763(2) 0.39295(18) 0.07091(10) 0.0236(6) Uani 1 1 d . . . . .
N9 N 0.80344(19) 1.05472(16) 0.40039(9) 0.0162(5) Uani 1 1 d . . . . .
N10 N 0.86045(19) 0.89992(16) 0.38262(9) 0.0159(5) Uani 1 1 d . . . . .
N11 N 0.89299(19) 0.82008(16) 0.36733(10) 0.0171(5) Uani 1 1 d . . . . .
N12 N 1.00094(19) 0.92755(16) 0.34789(10) 0.0167(5) Uani 1 1 d . . . . .
N13 N 0.8902(2) 0.57083(17) 0.19691(10) 0.0208(5) Uani 1 1 d . . . . .
N14 N 0.8501(2) 0.48733(16) 0.17719(10) 0.0195(5) Uani 1 1 d . . . . .
N15 N 0.9747(2) 0.47157(16) 0.24761(10) 0.0194(5) Uani 1 1 d . . . . .
N16 N 0.7825(3) 0.3234(2) 0.15032(11) 0.0344(8) Uani 1 1 d . . . . .
N17 N 0.5836(2) 0.98943(16) 0.39635(10) 0.0174(5) Uani 1 1 d . . . . .
N18 N 0.67293(19) 0.94028(15) 0.32183(9) 0.0142(5) Uani 1 1 d . . . . .
N19 N 0.7139(2) 0.91399(16) 0.27909(10) 0.0167(5) Uani 1 1 d . . . . .
N20 N 0.5485(2) 0.95518(16) 0.25148(9) 0.0164(5) Uani 1 1 d . . . . .
N21 N 0.6628(2) 0.63826(17) 0.12112(10) 0.0187(5) Uani 1 1 d . . . . .
N22 N 0.70110(19) 0.56532(16) 0.09972(9) 0.0165(5) Uani 1 1 d . . . . .
N23 N 0.7727(2) 0.68136(16) 0.06965(10) 0.0180(5) Uani 1 1 d . . . . .
N24 N 0.7965(2) 0.44096(17) 0.05924(11) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.8049(2) 0.9643(2) 0.51845(12) 0.0209(6) Uani 1 1 d . . . . .
H1 H 0.837170 1.020871 0.520526 0.025 Uiso 1 1 calc R . . . .
C2 C 0.7480(3) 0.8385(2) 0.54150(12) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.732561 0.792010 0.561246 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7217(2) 0.8404(2) 0.48890(12) 0.0173(6) Uani 1 1 d . . . . .
C4 C 0.6673(2) 0.78550(19) 0.44350(11) 0.0150(6) Uani 1 1 d . . . . .
C5 C 0.6182(3) 0.6390(2) 0.47677(12) 0.0220(6) Uani 1 1 d . . . . .
H5A H 0.567234 0.589988 0.462442 0.026 Uiso 1 1 calc R . . . .
H5B H 0.595297 0.666084 0.506921 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7292(3) 0.6041(3) 0.49537(16) 0.0375(9) Uani 1 1 d . . . . .
H6 H 0.776437 0.651985 0.515782 0.045 Uiso 1 1 calc R . . . .
C7 C 0.7159(4) 0.5307(3) 0.53291(17) 0.0481(11) Uani 1 1 d . . . . .
H7A H 0.690689 0.554789 0.562725 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.783732 0.506211 0.544887 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.664856 0.485285 0.514471 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.7792(3) 0.5725(3) 0.45173(19) 0.0443(10) Uani 1 1 d . . . . .
H8A H 0.731670 0.528452 0.429648 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.845663 0.547579 0.466098 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.792663 0.620918 0.431146 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.5785(2) 0.69203(19) 0.38273(11) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.5183(2) 0.61364(19) 0.35424(11) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.4317(2) 0.5712(2) 0.37060(12) 0.0193(6) Uani 1 1 d . . . . .
H11 H 0.410950 0.591738 0.401145 0.023 Uiso 1 1 calc R . . . .
C12 C 0.3771(3) 0.4984(2) 0.34097(13) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.320330 0.469722 0.352181 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4056(3) 0.4679(2) 0.29501(12) 0.0212(6) Uani 1 1 d . . . . .
H13 H 0.369245 0.418200 0.275867 0.025 Uiso 1 1 calc R . . . .
C14 C 0.4895(2) 0.51203(19) 0.27740(11) 0.0176(6) Uani 1 1 d . . . . .
C15 C 0.5457(2) 0.58375(19) 0.30730(11) 0.0166(6) Uani 1 1 d . . . . .
H15 H 0.602362 0.612369 0.295969 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5201(2) 0.48353(19) 0.22769(11) 0.0178(6) Uani 1 1 d . . . . .
C17 C 0.3338(2) 0.4749(2) 0.16764(12) 0.0199(6) Uani 1 1 d . . . . .
H17A H 0.297956 0.448262 0.193142 0.024 Uiso 1 1 calc R . . . .
H17B H 0.302718 0.446891 0.133062 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3156(3) 0.5729(2) 0.16739(14) 0.0258(7) Uani 1 1 d . . . . .
H18 H 0.345443 0.599642 0.202894 0.031 Uiso 1 1 calc R . . . .
C19 C 0.1952(3) 0.5856(3) 0.15467(15) 0.0327(8) Uani 1 1 d . . . . .
H19A H 0.166035 0.566697 0.118447 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.183560 0.646738 0.160339 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.160444 0.551450 0.177241 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.3713(3) 0.6188(3) 0.12872(19) 0.0431(10) Uani 1 1 d . . . . .
H20A H 0.447437 0.615188 0.139461 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.354661 0.679442 0.128220 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.346926 0.590669 0.094023 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.5109(2) 0.43730(19) 0.14692(12) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.4849(2) 0.4042(2) 0.09225(12) 0.0183(6) Uani 1 1 d . . . . .
C23 C 0.3976(3) 0.3762(2) 0.05588(13) 0.0260(7) Uani 1 1 d . . . . .
H23 H 0.326944 0.375825 0.060069 0.031 Uiso 1 1 calc R . . . .
C24 C 0.5388(3) 0.3594(2) 0.02346(13) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.582170 0.344675 0.000002 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7913(2) 1.1372(2) 0.40925(12) 0.0206(6) Uani 1 1 d . . . . .
H25 H 0.733650 1.157803 0.422102 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9392(3) 1.1352(2) 0.38046(13) 0.0244(7) Uani 1 1 d . . . . .
H26 H 1.001990 1.152349 0.369642 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8993(2) 1.0523(2) 0.38177(12) 0.0174(6) Uani 1 1 d . . . . .
C28 C 0.9250(2) 0.96296(19) 0.37105(11) 0.0161(6) Uani 1 1 d . . . . .
C29 C 1.0761(2) 0.9758(2) 0.32136(13) 0.0205(6) Uani 1 1 d . . . . .
H29A H 1.147030 0.954768 0.332732 0.025 Uiso 0.7 1 calc R . P A 1
H29B H 1.079758 1.037713 0.332613 0.025 Uiso 0.7 1 calc R . P A 1
H29C H 1.135222 0.940127 0.317873 0.025 Uiso 0.3 1 calc R . P B 2
H29D H 1.104903 1.029867 0.341837 0.025 Uiso 0.3 1 calc R . P B 2
C30A C 1.0461(5) 0.9666(4) 0.2621(3) 0.0223(12) Uani 0.7 1 d . . P C 1
H30A H 1.041554 0.904003 0.250609 0.027 Uiso 0.7 1 calc R . P C 1
C30B C 1.0114(15) 0.9972(11) 0.2647(6) 0.031(4) Uani 0.3 1 d . . P C 2
H30B H 0.957274 1.037834 0.270371 0.037 Uiso 0.3 1 calc R . P C 2
C31A C 1.1324(5) 1.0145(5) 0.2396(3) 0.0320(16) Uani 0.7 1 d . . P C 1
H31A H 1.138296 1.075687 0.251302 0.048 Uiso 0.7 1 calc GR . P C 1
H31B H 1.113744 1.008813 0.201753 0.048 Uiso 0.7 1 calc GR . P C 1
H31C H 1.199880 0.989392 0.251639 0.048 Uiso 0.7 1 calc GR . P C 1
C31B C 1.0930(16) 1.0490(12) 0.2388(6) 0.043(4) Uani 0.3 1 d . . P C 2
H31D H 1.108569 1.107001 0.255839 0.065 Uiso 0.3 1 calc GR . P C 2
H31E H 1.063049 1.053326 0.201998 0.065 Uiso 0.3 1 calc GR . P C 2
H31F H 1.157976 1.018744 0.242692 0.065 Uiso 0.3 1 calc GR . P C 2
C32A C 0.9367(4) 1.0042(4) 0.2424(2) 0.0378(14) Uani 0.7 1 d . . P C 1
H32A H 0.882676 0.972227 0.256087 0.057 Uiso 0.7 1 calc GR . P C 1
H32B H 0.919089 0.998773 0.204448 0.057 Uiso 0.7 1 calc GR . P C 1
H32C H 0.940110 1.065198 0.254167 0.057 Uiso 0.7 1 calc GR . P C 1
C32B C 0.9562(12) 0.9245(10) 0.2314(5) 0.042(3) Uani 0.3 1 d . . P C 2
H32D H 1.006165 0.881385 0.226744 0.063 Uiso 0.3 1 calc GR . P C 2
H32E H 0.923944 0.944697 0.197644 0.063 Uiso 0.3 1 calc GR . P C 2
H32F H 0.901445 0.898571 0.247395 0.063 Uiso 0.3 1 calc GR . P C 2
C33 C 0.9769(2) 0.83817(19) 0.34643(12) 0.0174(6) Uani 1 1 d . . . . .
C34 C 1.0356(2) 0.7695(2) 0.32463(12) 0.0186(6) Uani 1 1 d . . . . .
C35 C 1.1471(2) 0.7685(2) 0.33939(13) 0.0219(6) Uani 1 1 d . . . . .
H35 H 1.186627 0.813734 0.361607 0.026 Uiso 1 1 calc R . . . .
C36 C 1.1984(3) 0.6996(2) 0.32062(14) 0.0243(7) Uani 1 1 d . . . . .
H36 H 1.272691 0.698997 0.330147 0.029 Uiso 1 1 calc R . . . .
C37 C 1.1403(3) 0.6317(2) 0.28790(13) 0.0228(7) Uani 1 1 d . . . . .
H37 H 1.175534 0.585788 0.275572 0.027 Uiso 1 1 calc R . . . .
C38 C 1.0283(2) 0.6320(2) 0.27331(12) 0.0187(6) Uani 1 1 d . . . . .
C39 C 0.9764(2) 0.7014(2) 0.29184(12) 0.0186(6) Uani 1 1 d . . . . .
H39 H 0.902135 0.702108 0.282284 0.022 Uiso 1 1 calc R . . . .
C40 C 0.9645(2) 0.5597(2) 0.23910(12) 0.0190(6) Uani 1 1 d . . . . .
C41 C 1.0247(3) 0.4340(2) 0.29782(13) 0.0254(7) Uani 1 1 d . . . . .
H41A H 1.077041 0.477164 0.318668 0.031 Uiso 1 1 calc R . . . .
H41B H 1.062013 0.382794 0.290089 0.031 Uiso 1 1 calc R . . . .
C42 C 0.9401(3) 0.4071(3) 0.33027(14) 0.0338(8) Uani 1 1 d . . . . .
H42 H 0.901768 0.352104 0.313767 0.041 Uiso 1 1 calc R . . . .
C43 C 0.9972(3) 0.3895(3) 0.38595(15) 0.0384(9) Uani 1 1 d . . . . .
H43A H 1.050442 0.347896 0.384247 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.946001 0.365972 0.404944 0.058 Uiso 1 1 calc GR . . . .
H43C H 1.031199 0.443506 0.403798 0.058 Uiso 1 1 calc GR . . . .
C44 C 0.8581(3) 0.4753(3) 0.33166(16) 0.0418(10) Uani 1 1 d . . . . .
H44A H 0.894297 0.530771 0.345974 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.809650 0.456591 0.353423 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.818553 0.481768 0.296471 0.063 Uiso 1 1 calc GR . . . .
C45 C 0.9017(3) 0.4296(2) 0.20718(12) 0.0205(6) Uani 1 1 d . . . . .
C46 C 0.8722(3) 0.3372(2) 0.19209(13) 0.0266(7) Uani 1 1 d . . . . .
C47 C 0.9108(4) 0.2597(2) 0.20514(16) 0.0446(11) Uani 1 1 d . . . . .
H47 H 0.969826 0.250738 0.231582 0.054 Uiso 1 1 calc R . . . .
C48 C 0.7731(5) 0.2388(3) 0.14098(17) 0.0575(15) Uani 1 1 d . . . . .
H48 H 0.719476 0.210406 0.114762 0.069 Uiso 1 1 calc R . . . .
C49 C 0.5281(2) 1.0224(2) 0.42797(13) 0.0210(6) Uani 1 1 d . . . . .
H49 H 0.550947 1.026137 0.464519 0.025 Uiso 1 1 calc R . . . .
C50 C 0.4299(2) 1.0337(2) 0.35026(13) 0.0217(6) Uani 1 1 d . . . . .
H50 H 0.374217 1.045929 0.322833 0.026 Uiso 1 1 calc R . . . .
C51 C 0.5204(2) 0.99600(19) 0.34515(12) 0.0167(6) Uani 1 1 d . . . . .
C52 C 0.5743(2) 0.96459(18) 0.30478(11) 0.0151(6) Uani 1 1 d . . . . .
C53 C 0.4409(3) 0.9568(2) 0.21772(13) 0.0231(7) Uani 1 1 d . . . . .
H53A H 0.445926 0.988138 0.186527 0.028 Uiso 1 1 calc R . . . .
H53B H 0.395117 0.988266 0.236791 0.028 Uiso 1 1 calc R . . . .
C54 C 0.3907(3) 0.8639(2) 0.20092(14) 0.0302(8) Uani 1 1 d . . . . .
H54 H 0.436324 0.834107 0.180341 0.036 Uiso 1 1 calc R . . . .
C55 C 0.2812(3) 0.8688(3) 0.16575(19) 0.0502(11) Uani 1 1 d . . . . .
H55A H 0.232218 0.889719 0.186482 0.075 Uiso 1 1 calc GR . . . .
H55B H 0.255579 0.811390 0.149858 0.075 Uiso 1 1 calc GR . . . .
H55C H 0.286106 0.908569 0.138605 0.075 Uiso 1 1 calc GR . . . .
C56 C 0.3835(4) 0.8105(3) 0.24803(18) 0.0467(11) Uani 1 1 d . . . . .
H56A H 0.454444 0.799787 0.266498 0.070 Uiso 1 1 calc GR . . . .
H56B H 0.343882 0.755426 0.236109 0.070 Uiso 1 1 calc GR . . . .
H56C H 0.347636 0.842623 0.271332 0.070 Uiso 1 1 calc GR . . . .
C57 C 0.6382(2) 0.92335(19) 0.23721(11) 0.0163(6) Uani 1 1 d . . . . .
C58 C 0.6481(3) 0.9025(2) 0.18246(12) 0.0198(6) Uani 1 1 d . . . . .
C59 C 0.6322(3) 0.9661(2) 0.14523(13) 0.0323(8) Uani 1 1 d . . . . .
H59 H 0.615796 1.022482 0.154883 0.039 Uiso 1 1 calc R . . . .
C60 C 0.6410(4) 0.9446(3) 0.09353(15) 0.0440(11) Uani 1 1 d . . . . .
H60 H 0.629971 0.986717 0.068540 0.053 Uiso 1 1 calc R . . . .
C61 C 0.6659(3) 0.8608(3) 0.07905(13) 0.0370(9) Uani 1 1 d . . . . .
H61 H 0.670142 0.846605 0.044243 0.044 Uiso 1 1 calc R . . . .
C62 C 0.6849(3) 0.7977(2) 0.11653(12) 0.0224(6) Uani 1 1 d . . . . .
C63 C 0.6759(2) 0.8192(2) 0.16840(12) 0.0191(6) Uani 1 1 d . . . . .
H63 H 0.688576 0.777534 0.193618 0.023 Uiso 1 1 calc R . . . .
C64 C 0.7065(2) 0.7070(2) 0.10272(11) 0.0188(6) Uani 1 1 d . . . . .
C65 C 0.8516(3) 0.7335(2) 0.04757(13) 0.0228(7) Uani 1 1 d . . . . .
H65A H 0.833523 0.794527 0.047316 0.027 Uiso 1 1 calc R . . . .
H65B H 0.848268 0.712183 0.011340 0.027 Uiso 1 1 calc R . . . .
C66 C 0.9658(3) 0.7280(2) 0.07961(14) 0.0292(7) Uani 1 1 d . . . . .
H66 H 0.980846 0.665713 0.081776 0.035 Uiso 1 1 calc R . . . .
C67 C 1.0444(3) 0.7725(3) 0.05073(17) 0.0406(10) Uani 1 1 d . . . . .
H67A H 1.027655 0.751899 0.014192 0.061 Uiso 1 1 calc GR . . . .
H67B H 1.116102 0.758724 0.066307 0.061 Uiso 1 1 calc GR . . . .
H67C H 1.039178 0.835111 0.053468 0.061 Uiso 1 1 calc GR . . . .
C68 C 0.9774(3) 0.7687(3) 0.13569(14) 0.0345(8) Uani 1 1 d . . . . .
H68A H 0.959725 0.829074 0.134277 0.052 Uiso 1 1 calc GR . . . .
H68B H 1.050053 0.765795 0.154597 0.052 Uiso 1 1 calc GR . . . .
H68C H 0.929798 0.736839 0.153449 0.052 Uiso 1 1 calc GR . . . .
C69 C 0.7650(2) 0.59236(19) 0.06890(11) 0.0162(6) Uani 1 1 d . . . . .
C70 C 0.8137(2) 0.5252(2) 0.04208(12) 0.0185(6) Uani 1 1 d . . . . .
C71 C 0.8661(3) 0.5182(2) 0.00190(13) 0.0226(6) Uani 1 1 d . . . . .
H71 H 0.887506 0.564291 -0.016657 0.027 Uiso 1 1 calc R . . . .
C72 C 0.8384(2) 0.3889(2) 0.02949(14) 0.0259(7) Uani 1 1 d . . . . .
H72 H 0.838442 0.328364 0.032633 0.031 Uiso 1 1 calc R . . . .
F11 F 0.23003(19) 0.28294(16) 0.28176(9) 0.0435(6) Uani 1 1 d . . . . .
F12 F 0.23162(19) 0.30490(14) 0.36833(9) 0.0410(5) Uani 1 1 d . . . . .
F13 F 0.09336(17) 0.22304(15) 0.31443(10) 0.0439(6) Uani 1 1 d . . . . .
F14 F 0.25796(18) 0.16914(14) 0.33571(9) 0.0372(5) Uani 1 1 d . . . . .
B1 B 0.2037(3) 0.2445(2) 0.32457(15) 0.0239(7) Uani 1 1 d . . . . .
F21 F 0.4812(2) 0.8384(2) 0.48557(14) 0.0851(12) Uani 1 1 d . . . . .
F22 F 0.3621(4) 0.7396(3) 0.43432(17) 0.0504(11) Uani 0.8 1 d . . P D 1
F23 F 0.3153(5) 0.8781(3) 0.4511(2) 0.0873(16) Uani 0.8 1 d . . P D 1
F24 F 0.3422(4) 0.7871(3) 0.51430(17) 0.0849(13) Uani 0.8 1 d . . P D 1
F25 F 0.3847(10) 0.8366(9) 0.4068(5) 0.053(3) Uani 0.2 1 d . . P D 2
F26 F 0.3020(10) 0.8491(9) 0.4796(8) 0.052(5) Uani 0.2 1 d . . P D 2
F27 F 0.3562(19) 0.7235(13) 0.4578(7) 0.052(5) Uani 0.2 1 d . . P D 2
B2 B 0.3767(3) 0.8112(3) 0.4669(2) 0.0385(10) Uani 1 1 d . . . . .
F31 F 1.15988(15) 0.33091(14) 0.08551(8) 0.0332(5) Uani 1 1 d . . . . .
F32 F 1.11660(16) 0.35649(15) 0.16622(8) 0.0351(5) Uani 1 1 d . . . . .
F33 F 1.03455(15) 0.42702(14) 0.09502(9) 0.0334(5) Uani 1 1 d . . . . .
F34 F 0.99680(17) 0.28039(14) 0.09953(9) 0.0368(5) Uani 1 1 d . . . . .
B3 B 1.0766(3) 0.3488(3) 0.11227(16) 0.0273(8) Uani 1 1 d . . . . .
F41 F 0.4296(2) 0.08454(18) 0.11436(11) 0.0572(7) Uani 1 1 d . . . . .
F44 F 0.5167(6) 0.2068(5) 0.0956(4) 0.092(3) Uani 0.5 1 d . . P E 1
F42 F 0.3453(5) 0.1794(7) 0.0530(4) 0.0321(16) Uani 0.5 1 d . . P E 1
F43 F 0.4740(6) 0.0935(4) 0.0373(2) 0.0692(19) Uani 0.5 1 d . . P E 1
F47 F 0.5592(7) 0.1392(5) 0.0706(4) 0.102(3) Uani 0.5 1 d . . P E 2
F45 F 0.5039(6) 0.2221(5) 0.1317(3) 0.0637(19) Uani 0.5 1 d . . P E 2
F46 F 0.3895(8) 0.1853(8) 0.0572(5) 0.075(3) Uani 0.5 1 d . . P E 2
B4 B 0.4541(6) 0.1489(4) 0.0835(3) 0.069(2) Uani 1 1 d . . . . .
O100 O 0.9525(3) 1.1454(2) 0.51961(16) 0.0774(13) Uani 1 1 d . . . . .
O101 O 1.0526(3) 1.2451(3) 0.49578(14) 0.0654(10) Uani 1 1 d . . . . .
N100 N 0.9781(3) 1.2215(2) 0.51557(13) 0.0411(8) Uani 1 1 d . . . . .
C100 C 0.9184(4) 1.2911(4) 0.5349(2) 0.0595(13) Uani 1 1 d . . . . .
H10A H 0.957545 1.315499 0.568641 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.849394 1.266900 0.538384 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.909250 1.336552 0.510273 0.089 Uiso 1 1 calc GR . . . .
O200 O 0.3401(3) -0.2255(3) 0.04269(16) 0.0731(11) Uani 1 1 d . . . . .
O201 O 0.2430(4) -0.1730(3) -0.02300(15) 0.0801(12) Uani 1 1 d . . . . .
N200 N 0.3123(3) -0.1643(3) 0.01691(15) 0.0518(10) Uani 1 1 d . . . . .
C200 C 0.3585(6) -0.0747(4) 0.0339(3) 0.087(2) Uani 1 1 d . . . . .
H20D H 0.389742 -0.071840 0.071019 0.130 Uiso 1 1 calc GR . . . .
H20E H 0.303144 -0.034001 0.027299 0.130 Uiso 1 1 calc GR . . . .
H20F H 0.412877 -0.059652 0.014584 0.130 Uiso 1 1 calc GR . . . .
O300 O 0.6872(6) 1.1403(3) 0.2340(2) 0.139(3) Uani 1 1 d . . . . .
O301 O 0.6508(3) 1.1558(2) 0.30958(13) 0.0613(9) Uani 1 1 d . . . . .
N300 N 0.6667(3) 1.1858(2) 0.26955(15) 0.0437(8) Uani 1 1 d . . . . .
C300 C 0.6533(4) 1.2789(3) 0.2616(2) 0.0554(13) Uani 1 1 d . . . . .
H30C H 0.588089 1.285135 0.236354 0.083 Uiso 1 1 calc GR . . . .
H30D H 0.713028 1.303648 0.248733 0.083 Uiso 1 1 calc GR . . . .
H30E H 0.649835 1.309068 0.294571 0.083 Uiso 1 1 calc GR . . . .
O400 O 0.4059(2) 0.15890(18) 0.24342(11) 0.0422(7) Uani 1 1 d . . . . .
O401 O 0.4009(3) 0.28848(18) 0.21415(16) 0.0611(10) Uani 1 1 d . . . . .
N400 N 0.3657(3) 0.21244(19) 0.21304(14) 0.0350(7) Uani 1 1 d . . . . .
C400 C 0.2677(3) 0.1858(3) 0.17318(17) 0.0409(9) Uani 1 1 d . . . . .
H40A H 0.258117 0.122776 0.169561 0.061 Uiso 1 1 calc GR . . . .
H40B H 0.274238 0.208038 0.139867 0.061 Uiso 1 1 calc GR . . . .
H40C H 0.206912 0.209390 0.184137 0.061 Uiso 1 1 calc GR . . . .
O500 O 0.4547(3) 0.6027(2) 0.56611(15) 0.0624(9) Uani 1 1 d . . . . .
O501 O 0.3375(4) 0.6589(3) 0.6035(2) 0.119(2) Uani 1 1 d . . . . .
N500 N 0.4249(3) 0.6601(3) 0.59438(17) 0.0530(10) Uani 1 1 d . . . . .
C500 C 0.5035(4) 0.7319(3) 0.6164(2) 0.0538(12) Uani 1 1 d . . . . .
H50A H 0.570222 0.708389 0.631866 0.081 Uiso 1 1 calc GR . . . .
H50B H 0.477920 0.765606 0.643047 0.081 Uiso 1 1 calc GR . . . .
H50C H 0.514179 0.769188 0.588883 0.081 Uiso 1 1 calc GR . . . .
O600 O 0.1114(10) 1.0481(6) 0.0117(5) 0.124(3) Uani 0.5 1 d . U P . .
O601 O 0.1366(6) 0.9945(4) 0.0845(4) 0.0926(17) Uani 0.5 1 d . U P . .
N600 N 0.0917(9) 1.0454(5) 0.0561(5) 0.0909(18) Uani 0.5 1 d . U P . .
C600 C 0.0095(15) 1.0877(13) 0.0737(6) 0.149(3) Uani 0.5 1 d . U P . .
H60A H -0.047125 1.044982 0.076124 0.224 Uiso 0.5 1 calc GR U P . .
H60B H -0.017969 1.130339 0.049283 0.224 Uiso 0.5 1 calc GR U P . .
H60C H 0.037413 1.116704 0.107910 0.224 Uiso 0.5 1 calc GR 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 N1 1.986(2) . ?
Fe1 N2 1.939(2) . ?
Fe1 N9 1.982(2) . ?
Fe1 N10 1.961(2) . ?
Fe1 N17 1.997(3) . ?
Fe1 N18 1.934(2) . ?
Fe2 N6 2.032(2) . ?
Fe2 N8 2.081(3) . ?
Fe2 N14 2.047(3) . ?
Fe2 N16 2.083(4) . ?
Fe2 N22 2.048(3) . ?
Fe2 N24 2.061(3) . ?
O1 C1 1.352(4) . ?
O1 C2 1.376(4) . ?
O2 C23 1.373(4) . ?
O2 C24 1.340(4) . ?
O3 C25 1.344(4) . ?
O3 C26 1.379(4) . ?
O4 C47 1.372(5) . ?
O4 C48 1.336(7) . ?
O5 C49 1.342(4) . ?
O5 C50 1.373(4) . ?
O6 C71 1.379(4) . ?
O6 C72 1.348(4) . ?
N1 C1 1.290(4) . ?
N1 C3 1.410(4) . ?
N2 N3 1.363(3) . ?
N2 C4 1.321(4) . ?
N3 C9 1.322(4) . ?
N4 C4 1.357(4) . ?
N4 C5 1.472(4) . ?
N4 C9 1.375(4) . ?
N5 N6 1.385(3) . ?
N5 C16 1.319(4) . ?
N6 C21 1.320(4) . ?
N7 C16 1.373(4) . ?
N7 C17 1.471(4) . ?
N7 C21 1.347(4) . ?
N8 C22 1.405(4) . ?
N8 C24 1.293(4) . ?
N9 C25 1.290(4) . ?
N9 C27 1.406(4) . ?
N10 N11 1.373(3) . ?
N10 C28 1.317(4) . ?
N11 C33 1.318(4) . ?
N12 C28 1.362(4) . ?
N12 C29 1.475(4) . ?
N12 C33 1.377(4) . ?
N13 N14 1.379(3) . ?
N13 C40 1.317(4) . ?
N14 C45 1.316(4) . ?
N15 C40 1.381(4) . ?
N15 C41 1.483(4) . ?
N15 C45 1.358(4) . ?
N16 C46 1.404(5) . ?
N16 C48 1.295(5) . ?
N17 C49 1.289(4) . ?
N17 C51 1.415(4) . ?
N18 N19 1.370(3) . ?
N18 C52 1.325(4) . ?
N19 C57 1.316(4) . ?
N20 C52 1.351(4) . ?
N20 C53 1.471(4) . ?
N20 C57 1.378(4) . ?
N21 N22 1.375(3) . ?
N21 C64 1.316(4) . ?
N22 C69 1.317(4) . ?
N23 C64 1.379(4) . ?
N23 C65 1.472(4) . ?
N23 C69 1.354(4) . ?
N24 C70 1.399(4) . ?
N24 C72 1.290(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.337(4) . ?
C3 C4 1.439(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.532(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.544(5) . ?
C6 C8 1.481(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.464(4) . ?
C10 C11 1.401(4) . ?
C10 C15 1.395(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(4) . ?
C14 C15 1.383(4) . ?
C14 C16 1.473(4) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.524(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.529(5) . ?
C18 C20 1.518(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.446(4) . ?
C22 C23 1.338(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.341(4) . ?
C27 C28 1.445(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30A 1.501(7) . ?
C29 C30B 1.588(18) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.519(9) . ?
C30A C32A 1.537(8) . ?
C30B H30B 0.9800 . ?
C30B C31B 1.55(2) . ?
C30B C32B 1.43(2) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33 C34 1.474(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.401(4) . ?
C38 C39 1.394(4) . ?
C38 C40 1.474(4) . ?
C39 H39 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.548(5) . ?
C42 H42 0.9800 . ?
C42 C43 1.521(5) . ?
C42 C44 1.519(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.451(4) . ?
C46 C47 1.337(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.345(4) . ?
C51 C52 1.441(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.528(5) . ?
C54 H54 0.9800 . ?
C54 C55 1.512(5) . ?
C54 C56 1.515(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.471(4) . ?
C58 C59 1.395(4) . ?
C58 C63 1.388(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.396(5) . ?
C62 C63 1.397(4) . ?
C62 C64 1.465(4) . ?
C63 H63 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.532(5) . ?
C66 H66 0.9800 . ?
C66 C67 1.521(5) . ?
C66 C68 1.527(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.447(4) . ?
C70 C71 1.350(4) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
F11 B1 1.372(4) . ?
F12 B1 1.399(4) . ?
F13 B1 1.396(4) . ?
F14 B1 1.385(4) . ?
F21 B2 1.356(5) . ?
F22 B2 1.328(6) . ?
F23 B2 1.347(6) . ?
F24 B2 1.444(6) . ?
F25 B2 1.644(12) . ?
F26 B2 1.231(13) . ?
F27 B2 1.35(2) . ?
F31 B3 1.413(4) . ?
F32 B3 1.383(4) . ?
F33 B3 1.391(5) . ?
F34 B3 1.395(4) . ?
F41 B4 1.359(6) . ?
F44 B4 1.145(9) . ?
F42 B4 1.557(11) . ?
F43 B4 1.504(9) . ?
F47 B4 1.461(9) . ?
F45 B4 1.635(11) . ?
F46 B4 1.143(12) . ?
O100 N100 1.204(5) . ?
O101 N100 1.215(4) . ?
N100 C100 1.466(6) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
O200 N200 1.201(5) . ?
O201 N200 1.212(5) . ?
N200 C200 1.469(7) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
O300 N300 1.207(5) . ?
O301 N300 1.204(4) . ?
N300 C300 1.457(5) . ?
C300 H30C 0.9600 . ?
C300 H30D 0.9600 . ?
C300 H30E 0.9600 . ?
O400 N400 1.221(4) . ?
O401 N400 1.217(4) . ?
N400 C400 1.473(5) . ?
C400 H40A 0.9600 . ?
C400 H40B 0.9600 . ?
C400 H40C 0.9600 . ?
O500 N500 1.239(5) . ?
O501 N500 1.185(5) . ?
N500 C500 1.454(6) . ?
C500 H50A 0.9600 . ?
C500 H50B 0.9600 . ?
C500 H50C 0.9600 . ?
O600 N600 1.229(17) . ?
O601 N600 1.185(10) . ?
N600 C600 1.40(2) . ?
C600 H60A 0.9600 . ?
C600 H60B 0.9600 . ?
C600 H60C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N17 95.58(10) . . ?
N2 Fe1 N1 80.75(10) . . ?
N2 Fe1 N9 174.53(11) . . ?
N2 Fe1 N10 94.78(10) . . ?
N2 Fe1 N17 91.20(10) . . ?
N9 Fe1 N1 96.57(10) . . ?
N9 Fe1 N17 93.82(10) . . ?
N10 Fe1 N1 96.85(10) . . ?
N10 Fe1 N9 80.76(10) . . ?
N10 Fe1 N17 166.92(10) . . ?
N18 Fe1 N1 170.96(10) . . ?
N18 Fe1 N2 91.18(10) . . ?
N18 Fe1 N9 91.81(10) . . ?
N18 Fe1 N10 87.82(10) . . ?
N18 Fe1 N17 80.42(10) . . ?
N6 Fe2 N8 78.65(10) . . ?
N6 Fe2 N14 95.40(10) . . ?
N6 Fe2 N16 95.90(11) . . ?
N6 Fe2 N22 92.85(10) . . ?
N6 Fe2 N24 166.01(10) . . ?
N8 Fe2 N16 102.74(11) . . ?
N14 Fe2 N8 174.00(10) . . ?
N14 Fe2 N16 78.48(11) . . ?
N14 Fe2 N22 87.20(10) . . ?
N14 Fe2 N24 95.10(10) . . ?
N22 Fe2 N8 92.29(10) . . ?
N22 Fe2 N16 163.83(11) . . ?
N22 Fe2 N24 78.45(10) . . ?
N24 Fe2 N8 90.65(10) . . ?
N24 Fe2 N16 95.23(11) . . ?
C1 O1 C2 105.2(2) . . ?
C24 O2 C23 105.5(3) . . ?
C25 O3 C26 105.6(2) . . ?
C48 O4 C47 105.5(3) . . ?
C49 O5 C50 105.6(2) . . ?
C72 O6 C71 105.2(2) . . ?
C1 N1 Fe1 140.7(2) . . ?
C1 N1 C3 104.9(2) . . ?
C3 N1 Fe1 114.36(19) . . ?
N3 N2 Fe1 133.53(19) . . ?
C4 N2 Fe1 117.2(2) . . ?
C4 N2 N3 109.3(2) . . ?
C9 N3 N2 105.9(2) . . ?
C4 N4 C5 126.4(2) . . ?
C4 N4 C9 104.5(2) . . ?
C9 N4 C5 128.5(3) . . ?
C16 N5 N6 105.6(2) . . ?
N5 N6 Fe2 135.0(2) . . ?
C21 N6 Fe2 115.7(2) . . ?
C21 N6 N5 108.3(2) . . ?
C16 N7 C17 127.7(2) . . ?
C21 N7 C16 104.6(2) . . ?
C21 N7 C17 126.3(2) . . ?
C22 N8 Fe2 113.7(2) . . ?
C24 N8 Fe2 141.8(2) . . ?
C24 N8 C22 104.4(3) . . ?
C25 N9 Fe1 140.4(2) . . ?
C25 N9 C27 105.1(2) . . ?
C27 N9 Fe1 113.98(19) . . ?
N11 N10 Fe1 133.32(18) . . ?
C28 N10 Fe1 115.1(2) . . ?
C28 N10 N11 108.8(2) . . ?
C33 N11 N10 105.8(2) . . ?
C28 N12 C29 126.4(2) . . ?
C28 N12 C33 103.9(2) . . ?
C33 N12 C29 128.6(2) . . ?
C40 N13 N14 105.7(3) . . ?
N13 N14 Fe2 134.0(2) . . ?
C45 N14 Fe2 116.3(2) . . ?
C45 N14 N13 108.8(3) . . ?
C40 N15 C41 126.5(3) . . ?
C45 N15 C40 104.0(3) . . ?
C45 N15 C41 126.6(3) . . ?
C46 N16 Fe2 114.0(2) . . ?
C48 N16 Fe2 141.9(3) . . ?
C48 N16 C46 103.9(4) . . ?
C49 N17 Fe1 140.8(2) . . ?
C49 N17 C51 104.9(3) . . ?
C51 N17 Fe1 114.30(18) . . ?
N19 N18 Fe1 133.27(19) . . ?
C52 N18 Fe1 117.78(19) . . ?
C52 N18 N19 108.7(2) . . ?
C57 N19 N18 106.1(2) . . ?
C52 N20 C53 126.9(3) . . ?
C52 N20 C57 104.5(2) . . ?
C57 N20 C53 126.9(2) . . ?
C64 N21 N22 106.4(2) . . ?
N21 N22 Fe2 133.91(19) . . ?
C69 N22 Fe2 114.7(2) . . ?
C69 N22 N21 108.0(2) . . ?
C64 N23 C65 130.3(3) . . ?
C69 N23 C64 104.0(2) . . ?
C69 N23 C65 124.7(2) . . ?
C70 N24 Fe2 114.0(2) . . ?
C72 N24 Fe2 140.8(2) . . ?
C72 N24 C70 105.2(3) . . ?
O1 C1 H1 123.3 . . ?
N1 C1 O1 113.4(3) . . ?
N1 C1 H1 123.3 . . ?
O1 C2 H2 126.0 . . ?
C3 C2 O1 107.9(3) . . ?
C3 C2 H2 126.0 . . ?
N1 C3 C4 111.7(2) . . ?
C2 C3 N1 108.6(3) . . ?
C2 C3 C4 139.8(3) . . ?
N2 C4 N4 109.4(2) . . ?
N2 C4 C3 116.1(3) . . ?
N4 C4 C3 134.5(3) . . ?
N4 C5 H5A 109.0 . . ?
N4 C5 H5B 109.0 . . ?
N4 C5 C6 112.9(3) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6 108.1 . . ?
C5 C6 C7 107.0(3) . . ?
C7 C6 H6 108.1 . . ?
C8 C6 C5 113.8(3) . . ?
C8 C6 H6 108.1 . . ?
C8 C6 C7 111.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 110.9(3) . . ?
N3 C9 C10 122.6(3) . . ?
N4 C9 C10 126.4(3) . . ?
C11 C10 C9 122.8(3) . . ?
C15 C10 C9 117.8(2) . . ?
C15 C10 C11 119.3(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C16 121.4(3) . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 C16 119.0(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
N5 C16 N7 111.2(3) . . ?
N5 C16 C14 124.1(3) . . ?
N7 C16 C14 124.7(3) . . ?
N7 C17 H17A 109.4 . . ?
N7 C17 H17B 109.4 . . ?
N7 C17 C18 111.3(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18 108.2 . . ?
C17 C18 C19 109.6(3) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 C17 111.9(3) . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 110.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 N7 110.3(3) . . ?
N6 C21 C22 117.7(3) . . ?
N7 C21 C22 132.0(3) . . ?
N8 C22 C21 112.8(3) . . ?
C23 C22 N8 108.9(3) . . ?
C23 C22 C21 138.2(3) . . ?
O2 C23 H23 126.2 . . ?
C22 C23 O2 107.5(3) . . ?
C22 C23 H23 126.2 . . ?
O2 C24 H24 123.1 . . ?
N8 C24 O2 113.7(3) . . ?
N8 C24 H24 123.1 . . ?
O3 C25 H25 123.3 . . ?
N9 C25 O3 113.3(3) . . ?
N9 C25 H25 123.3 . . ?
O3 C26 H26 126.3 . . ?
C27 C26 O3 107.4(3) . . ?
C27 C26 H26 126.3 . . ?
N9 C27 C28 111.5(2) . . ?
C26 C27 N9 108.5(3) . . ?
C26 C27 C28 140.0(3) . . ?
N10 C28 N12 110.0(3) . . ?
N10 C28 C27 116.6(3) . . ?
N12 C28 C27 133.2(3) . . ?
N12 C29 H29A 108.7 . . ?
N12 C29 H29B 108.7 . . ?
N12 C29 H29C 110.2 . . ?
N12 C29 H29D 110.2 . . ?
N12 C29 C30A 114.1(3) . . ?
N12 C29 C30B 107.7(6) . . ?
H29A C29 H29B 107.6 . . ?
H29C C29 H29D 108.5 . . ?
C30A C29 H29A 108.7 . . ?
C30A C29 H29B 108.7 . . ?
C30B C29 H29C 110.2 . . ?
C30B C29 H29D 110.2 . . ?
C29 C30A H30A 109.0 . . ?
C29 C30A C31A 109.1(5) . . ?
C29 C30A C32A 110.3(5) . . ?
C31A C30A H30A 109.0 . . ?
C31A C30A C32A 110.4(5) . . ?
C32A C30A H30A 109.0 . . ?
C29 C30B H30B 107.1 . . ?
C31B C30B C29 105.7(13) . . ?
C31B C30B H30B 107.1 . . ?
C32B C30B C29 116.9(13) . . ?
C32B C30B H30B 107.1 . . ?
C32B C30B C31B 112.6(12) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11 C33 N12 111.4(3) . . ?
N11 C33 C34 122.9(3) . . ?
N12 C33 C34 125.7(3) . . ?
C35 C34 C33 121.4(3) . . ?
C39 C34 C33 118.3(3) . . ?
C39 C34 C35 120.2(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C40 121.1(3) . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 C40 119.5(3) . . ?
C34 C39 C38 120.1(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N13 C40 N15 111.4(3) . . ?
N13 C40 C38 124.5(3) . . ?
N15 C40 C38 124.1(3) . . ?
N15 C41 H41A 109.3 . . ?
N15 C41 H41B 109.3 . . ?
N15 C41 C42 111.7(3) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C41 C42 H42 108.0 . . ?
C43 C42 C41 109.1(3) . . ?
C43 C42 H42 108.0 . . ?
C44 C42 C41 112.9(3) . . ?
C44 C42 H42 108.0 . . ?
C44 C42 C43 110.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N14 C45 N15 110.2(3) . . ?
N14 C45 C46 117.1(3) . . ?
N15 C45 C46 132.8(3) . . ?
N16 C46 C45 113.3(3) . . ?
C47 C46 N16 109.2(3) . . ?
C47 C46 C45 137.3(4) . . ?
O4 C47 H47 126.3 . . ?
C46 C47 O4 107.3(4) . . ?
C46 C47 H47 126.3 . . ?
O4 C48 H48 123.0 . . ?
N16 C48 O4 114.1(4) . . ?
N16 C48 H48 123.0 . . ?
O5 C49 H49 123.2 . . ?
N17 C49 O5 113.7(3) . . ?
N17 C49 H49 123.2 . . ?
O5 C50 H50 126.1 . . ?
C51 C50 O5 107.8(3) . . ?
C51 C50 H50 126.1 . . ?
N17 C51 C52 111.6(2) . . ?
C50 C51 N17 108.0(3) . . ?
C50 C51 C52 140.3(3) . . ?
N18 C52 N20 109.7(2) . . ?
N18 C52 C51 115.6(3) . . ?
N20 C52 C51 134.6(3) . . ?
N20 C53 H53A 109.3 . . ?
N20 C53 H53B 109.3 . . ?
N20 C53 C54 111.5(3) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54 108.1 . . ?
C55 C54 C53 109.6(3) . . ?
C55 C54 H54 108.1 . . ?
C55 C54 C56 110.8(3) . . ?
C56 C54 C53 111.9(3) . . ?
C56 C54 H54 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N19 C57 N20 111.0(2) . . ?
N19 C57 C58 124.5(3) . . ?
N20 C57 C58 124.6(3) . . ?
C59 C58 C57 120.6(3) . . ?
C63 C58 C57 119.3(3) . . ?
C63 C58 C59 120.2(3) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.5(3) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C63 119.4(3) . . ?
C61 C62 C64 122.3(3) . . ?
C63 C62 C64 118.2(3) . . ?
C58 C63 C62 120.2(3) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
N21 C64 N23 110.9(3) . . ?
N21 C64 C62 122.8(3) . . ?
N23 C64 C62 126.2(3) . . ?
N23 C65 H65A 109.3 . . ?
N23 C65 H65B 109.3 . . ?
N23 C65 C66 111.6(3) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C65 C66 H66 108.3 . . ?
C67 C66 C65 109.0(3) . . ?
C67 C66 H66 108.3 . . ?
C67 C66 C68 111.7(3) . . ?
C68 C66 C65 111.1(3) . . ?
C68 C66 H66 108.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N22 C69 N23 110.6(3) . . ?
N22 C69 C70 116.9(3) . . ?
N23 C69 C70 132.5(3) . . ?
N24 C70 C69 113.0(3) . . ?
C71 C70 N24 108.5(3) . . ?
C71 C70 C69 138.3(3) . . ?
O6 C71 H71 126.3 . . ?
C70 C71 O6 107.4(3) . . ?
C70 C71 H71 126.3 . . ?
O6 C72 H72 123.2 . . ?
N24 C72 O6 113.7(3) . . ?
N24 C72 H72 123.2 . . ?
F11 B1 F12 108.4(3) . . ?
F11 B1 F13 109.4(3) . . ?
F11 B1 F14 111.5(3) . . ?
F13 B1 F12 109.4(3) . . ?
F14 B1 F12 108.9(3) . . ?
F14 B1 F13 109.3(3) . . ?
F21 B2 F24 102.3(4) . . ?
F21 B2 F25 91.2(5) . . ?
F22 B2 F21 114.0(4) . . ?
F22 B2 F23 116.0(5) . . ?
F22 B2 F24 107.0(4) . . ?
F23 B2 F21 112.7(4) . . ?
F23 B2 F24 102.9(4) . . ?
F26 B2 F21 123.0(8) . . ?
F26 B2 F25 108.4(11) . . ?
F26 B2 F27 113.4(12) . . ?
F27 B2 F21 115.5(11) . . ?
F27 B2 F25 98.8(9) . . ?
F32 B3 F31 110.0(3) . . ?
F32 B3 F33 110.3(3) . . ?
F32 B3 F34 110.3(3) . . ?
F33 B3 F31 108.0(3) . . ?
F33 B3 F34 109.4(3) . . ?
F34 B3 F31 108.9(3) . . ?
F41 B4 F42 106.5(6) . . ?
F41 B4 F43 99.9(5) . . ?
F41 B4 F47 111.4(5) . . ?
F41 B4 F45 96.4(5) . . ?
F44 B4 F41 127.1(9) . . ?
F44 B4 F42 111.6(6) . . ?
F44 B4 F43 112.2(8) . . ?
F43 B4 F42 94.3(7) . . ?
F47 B4 F45 91.8(7) . . ?
F46 B4 F41 122.3(8) . . ?
F46 B4 F47 121.4(9) . . ?
F46 B4 F45 103.0(8) . . ?
O100 N100 O101 123.2(5) . . ?
O100 N100 C100 120.2(4) . . ?
O101 N100 C100 116.6(4) . . ?
N100 C100 H10A 109.5 . . ?
N100 C100 H10B 109.5 . . ?
N100 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O200 N200 O201 122.0(5) . . ?
O200 N200 C200 120.8(5) . . ?
O201 N200 C200 117.1(5) . . ?
N200 C200 H20D 109.5 . . ?
N200 C200 H20E 109.5 . . ?
N200 C200 H20F 109.5 . . ?
H20D C200 H20E 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O300 N300 C300 118.2(4) . . ?
O301 N300 O300 122.1(4) . . ?
O301 N300 C300 119.5(4) . . ?
N300 C300 H30C 109.5 . . ?
N300 C300 H30D 109.5 . . ?
N300 C300 H30E 109.5 . . ?
H30C C300 H30D 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
O400 N400 C400 119.4(3) . . ?
O401 N400 O400 123.7(4) . . ?
O401 N400 C400 116.9(3) . . ?
N400 C400 H40A 109.5 . . ?
N400 C400 H40B 109.5 . . ?
N400 C400 H40C 109.5 . . ?
H40A C400 H40B 109.5 . . ?
H40A C400 H40C 109.5 . . ?
H40B C400 H40C 109.5 . . ?
O500 N500 C500 116.4(4) . . ?
O501 N500 O500 123.4(4) . . ?
O501 N500 C500 120.2(4) . . ?
N500 C500 H50A 109.5 . . ?
N500 C500 H50B 109.5 . . ?
N500 C500 H50C 109.5 . . ?
H50A C500 H50B 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
O600 N600 C600 125.7(10) . . ?
O601 N600 O600 117.6(12) . . ?
O601 N600 C600 116.1(14) . . ?
N600 C600 H60A 109.5 . . ?
N600 C600 H60B 109.5 . . ?
N600 C600 H60C 109.5 . . ?
H60A C600 H60B 109.5 . . ?
H60A C600 H60C 109.5 . . ?
H60B C600 H60C 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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.629
# start Validation Reply Form
_vrf_PLAT430_ss711-nome          
;
PROBLEM: Short Inter D...A Contact O401 ..N7 . 2.86 Ang.
RESPONSE: N7 triazole centroid (pi)...nitromethane solvent (O401 lone pair)
interaction (refs): distance trz centroid...O401 = 3.17635(9) Ang; 
angle trz centroid-O401-N400 = 159.0541(8) deg; 
acute angle trz mean plane-trz centroid-O401 = 72.778(2) deg. 
(refs: Cryst. Growth Des. 2006, 6, 7, 1569-1574; 
CrystEngComm, 2008, 10, 1501-1515; Eur. J. Inorg. Chem. 2009, 1172-1180)
;
_vrf_PLAT910_ss711-nome          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 40 Note
RESPONSE: The minimum 2theta used to collect data was 6.462 degree. 
;
_vrf_PLAT934_ss711-nome          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: No obvious reason to omit these reflections. So left as is.
I>sigma: h k l [Error/esd] 3   0   9   [12.23]
3  -12   6   [11.66]
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane'
####################################################################### 
# 
# 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_ss711-253k
_database_code_depnum_ccdc_archive 'CCDC 2090519'
loop_
_audit_author_name
_audit_author_address
'Sandhya Singh and Sally Brooker'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[Fe2(L4OIm-meta)3](BF4)4'
_chemical_formula_moiety         'C72 H78 Fe2 N24 O6, 4(B F4), 4(C H3 N O2)'
_chemical_formula_sum            'C76 H90 B4 F16 Fe2 N28 O14'
_chemical_formula_weight         2078.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBFFeO
_chemical_oxdiff_usercomment     M390
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9427(4)
_cell_length_b                   15.5781(6)
_cell_length_c                   26.0851(9)
_cell_angle_alpha                93.702(3)
_cell_angle_beta                 101.308(3)
_cell_angle_gamma                93.154(3)
_cell_volume                     5134.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14970
_cell_measurement_temperature    253.00(10)
_cell_measurement_theta_max      27.8460
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57448
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      253.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  58.00   1.00   60.00    --   -9.35  38.00-120.00   42
  2  ω    -40.00  -4.00   1.00   60.00    --   -9.35  90.00 152.00   36
  3  ω    -20.00  27.00   1.00   60.00    --   -9.35 -90.00  38.00   47
  4  ω    -40.00  18.00   1.00   60.00    --   -9.35  77.00 -30.00   58
  5  ω    -31.00  51.00   1.00   60.00    --   -9.35  38.00-150.00   82
  6  ω    -80.00 -40.00   1.00   60.00    --   -9.35 -38.00-120.00   40
  7  ω    -31.00  -5.00   1.00   60.00    --   -9.35 -77.00 150.00   26
  8  ω    -15.00  25.00   1.00   60.00    --    9.98 -99.00  90.00   40
  9  ω    -10.00  16.00   1.00   60.00    --    9.98  38.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176564000
_diffrn_orient_matrix_UB_12      0.0433417000
_diffrn_orient_matrix_UB_13      -0.0020059000
_diffrn_orient_matrix_UB_21      0.0333365000
_diffrn_orient_matrix_UB_22      0.0004957000
_diffrn_orient_matrix_UB_23      0.0251004000
_diffrn_orient_matrix_UB_31      0.0414176000
_diffrn_orient_matrix_UB_32      -0.0145974000
_diffrn_orient_matrix_UB_33      -0.0118105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16561
_reflns_number_total             23784
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         23784
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0871
_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)+(0.1282P)²+11.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2745
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{C18, C19, C20} sigma for 1-2: 0.02, 1-3: 0.04
as
{C31A, C31B, C32B}
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F31, F32, F33, F34, B3}
{O300, O301, N300, C300} sigma for 1-2: 0.02, 1-3: 0.04
as
{O500, O501, N500, C500}
3. Others
 Fixed Sof: C4AA(0.6) H4AA(0.6) H29A(0.6) H29B(0.6) H29C(0.4) H29D(0.4)
 C30A(0.6) H30A(0.6) C30B(0.4) H30B(0.4) C31A(0.6) H31A(0.6) H31B(0.6)
 H31C(0.6) C31B(0.4) H31D(0.4) H31E(0.4) H31F(0.4) C32B(0.4) H32A(0.4)
 H32B(0.4) H32C(0.4) C32A(0.6) H32D(0.6) H32E(0.6) H32F(0.6) H42A(0.7)
 H42B(0.7) H42C(0.3) H42D(0.3) H54A(0.7) H54B(0.7) H54C(0.3) H54D(0.3)
 C55A(0.4) H55A(0.4) C56A(0.6) H56A(0.6) H56B(0.6) H56C(0.6) C56B(0.4)
 H56D(0.4) H56E(0.4) H56F(0.4) C57A(0.6) H57A(0.6) H57B(0.6) H57C(0.6)
 C57B(0.4) H57D(0.4) H57E(0.4) H57F(0.4) F42(0.5) F43(0.5) F44(0.5) F45(0.5)
 F46(0.5) F47(0.5) O400(0.5) O401(0.5) N400(0.5) C400(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) O500(0.5) O501(0.5) N500(0.5) C500(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5) C43A(0.7) H43A(0.7) C45A(0.7) H45A(0.7) H45B(0.7) H45C(0.7)
 C44A(0.7) H44A(0.7) H44B(0.7) H44C(0.7) C43B(0.3) H43B(0.3) C44B(0.3)
 H44D(0.3) H44E(0.3) H44F(0.3) C45B(0.3) H45D(0.3) H45E(0.3) H45F(0.3)
4.a Ternary CH refined with riding coordinates:
 C4AA(H4AA), C6(H6), C18(H18), C30A(H30A), C30B(H30B), C55A(H55A), C67(H67),
 C43A(H43A), C43B(H43B)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C29(H29A,H29B), C29(H29C,H29D), C42(H42A,H42B),
 C42(H42C,H42D), C54(H54A,H54B), C54(H54C,H54D), C66(H66A,H66B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C36(H36), C37(H37), C38(H38), C40(H40), C48(H48), C49(H49),
  C50(H50), C51(H51), C60(H60), C61(H61), C62(H62), C64(H64), C72(H72), C73(H73)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C32B(H32A,H32B,H32C), C32A(H32D,
 H32E,H32F), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F), C57A(H57A,H57B,H57C),
 C57B(H57D,H57E,H57F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C100(H10A,H10B,
 H10C), C200(H20D,H20E,H20F), C300(H30C,H30D,H30E), C400(H40A,H40B,H40C),
 C500(H50A,H50B,H50C), C45A(H45A,H45B,H45C), C44A(H44A,H44B,H44C), C44B(H44D,
 H44E,H44F), C45B(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.28184(4) -0.06020(4) -0.60504(2) 0.02865(15) Uani 1 1 d . . . . .
Fe2 Fe -0.28333(5) -0.56553(4) -0.87583(2) 0.03209(16) Uani 1 1 d . . . . .
O1 O -0.1300(3) 0.1849(2) -0.60151(15) 0.0534(9) Uani 1 1 d . . . . .
O2 O -0.1330(3) -0.7989(2) -0.82178(16) 0.0601(10) Uani 1 1 d . . . . .
O3 O -0.2042(3) -0.0769(2) -0.44254(12) 0.0543(9) Uani 1 1 d . . . . .
O4 O -0.5819(3) -0.6545(3) -0.98408(12) 0.0552(9) Uani 1 1 d . . . . .
O5 O -0.5668(3) 0.0534(2) -0.59968(14) 0.0556(9) Uani 1 1 d . . . . .
O6 O -0.1186(3) -0.5640(2) -1.00728(13) 0.0469(8) Uani 1 1 d . . . . .
N1 N -0.4207(3) -0.0080(2) -0.60608(13) 0.0350(8) Uani 1 1 d . . . . .
N2 N -0.3321(3) -0.0596(2) -0.68059(12) 0.0296(7) Uani 1 1 d . . . . .
N3 N -0.2919(3) -0.0877(2) -0.72301(13) 0.0328(7) Uani 1 1 d . . . . .
N4 N -0.4534(3) -0.0461(2) -0.75021(12) 0.0322(7) Uani 1 1 d . . . . .
N5 N -0.3391(3) -0.3629(2) -0.87831(13) 0.0356(8) Uani 1 1 d . . . . .
N6 N -0.3025(3) -0.4349(2) -0.89951(13) 0.0336(7) Uani 1 1 d . . . . .
N7 N -0.2278(3) -0.3228(2) -0.92841(12) 0.0314(7) Uani 1 1 d . . . . .
N8 N -0.2071(3) -0.5598(2) -0.94345(13) 0.0354(8) Uani 1 1 d . . . . .
N9 N -0.2009(3) 0.0538(2) -0.60141(13) 0.0341(7) Uani 1 1 d . . . . .
N10 N -0.1473(3) -0.0996(2) -0.61914(13) 0.0319(7) Uani 1 1 d . . . . .
N11 N -0.1151(3) -0.1782(2) -0.63418(13) 0.0348(7) Uani 1 1 d . . . . .
N12 N -0.0058(3) -0.0743(2) -0.65195(13) 0.0341(7) Uani 1 1 d . . . . .
N13 N -0.1093(3) -0.4307(2) -0.79859(14) 0.0368(8) Uani 1 1 d . . . . .
N14 N -0.1469(3) -0.5131(2) -0.81891(13) 0.0343(7) Uani 1 1 d . . . . .
N15 N -0.0267(3) -0.5256(2) -0.74872(13) 0.0346(7) Uani 1 1 d . . . . .
N16 N -0.2065(3) -0.6798(2) -0.84502(14) 0.0385(8) Uani 1 1 d . . . . .
N17 N -0.2495(3) -0.0738(2) -0.52794(13) 0.0364(8) Uani 1 1 d . . . . .
N18 N -0.3474(3) -0.1758(2) -0.60442(12) 0.0299(7) Uani 1 1 d . . . . .
N19 N -0.4030(3) -0.2345(2) -0.64262(12) 0.0315(7) Uani 1 1 d . . . . .
N20 N -0.3898(3) -0.2883(2) -0.56491(12) 0.0324(7) Uani 1 1 d . . . . .
N21 N -0.3902(3) -0.5261(2) -0.77408(12) 0.0323(7) Uani 1 1 d . . . . .
N22 N -0.3951(3) -0.5576(2) -0.82519(12) 0.0322(7) Uani 1 1 d . . . . .
N23 N -0.5568(3) -0.5389(2) -0.81604(12) 0.0294(7) Uani 1 1 d . . . . .
N24 N -0.4354(3) -0.6130(2) -0.92722(13) 0.0377(8) Uani 1 1 d . . . . .
C1 C -0.4765(4) 0.0255(3) -0.57536(18) 0.0448(11) Uani 1 1 d . . . . .
H1 H -0.455326 0.029761 -0.539051 0.054 Uiso 1 1 calc R . . . .
C2 C -0.5703(4) 0.0358(3) -0.6526(2) 0.0480(11) Uani 1 1 d . . . . .
H2 H -0.624087 0.048019 -0.679941 0.058 Uiso 1 1 calc R . . . .
C3 C -0.4816(3) -0.0021(3) -0.65721(16) 0.0334(8) Uani 1 1 d . . . . .
C4 C -0.4277(3) -0.0348(2) -0.69720(15) 0.0299(8) Uani 1 1 d . . . . .
C4AA C -0.3307(11) -0.4242(7) -0.5295(4) 0.066(3) Uani 0.6 1 d . . P A 1
H4AA H -0.364444 -0.458533 -0.561804 0.079 Uiso 0.6 1 calc R . P A 1
C5 C -0.5592(4) -0.0425(3) -0.78332(17) 0.0435(10) Uani 1 1 d . . . . .
H5A H -0.552420 -0.014736 -0.814865 0.052 Uiso 1 1 calc R . . . .
H5B H -0.601674 -0.007685 -0.764531 0.052 Uiso 1 1 calc R . . . .
C6 C -0.6142(5) -0.1301(5) -0.7983(3) 0.0753(18) Uani 1 1 d . . . . .
H6 H -0.571887 -0.160964 -0.819853 0.090 Uiso 1 1 calc R . . . .
C7 C -0.7208(6) -0.1217(7) -0.8337(4) 0.113(3) Uani 1 1 d . . . . .
H7A H -0.714530 -0.077167 -0.856904 0.170 Uiso 1 1 calc GR . . . .
H7B H -0.771396 -0.107252 -0.812671 0.170 Uiso 1 1 calc GR . . . .
H7C H -0.743946 -0.175447 -0.853941 0.170 Uiso 1 1 calc GR . . . .
C8 C -0.6206(9) -0.1825(7) -0.7545(4) 0.133(4) Uani 1 1 d . . . . .
H8A H -0.641302 -0.147983 -0.726876 0.199 Uiso 1 1 calc GR . . . .
H8B H -0.552860 -0.203838 -0.741731 0.199 Uiso 1 1 calc GR . . . .
H8C H -0.671886 -0.230215 -0.766031 0.199 Uiso 1 1 calc GR . . . .
C9 C -0.3655(3) -0.0792(3) -0.76434(15) 0.0317(8) Uani 1 1 d . . . . .
C10 C -0.3555(3) -0.1021(3) -0.81886(15) 0.0353(9) Uani 1 1 d . . . . .
C11 C -0.3713(5) -0.0425(3) -0.85616(19) 0.0531(13) Uani 1 1 d . . . . .
H11 H -0.387930 0.013028 -0.847146 0.064 Uiso 1 1 calc R . . . .
C12 C -0.3620(6) -0.0663(4) -0.9073(2) 0.0650(17) Uani 1 1 d . . . . .
H12 H -0.373654 -0.026575 -0.932571 0.078 Uiso 1 1 calc R . . . .
C13 C -0.3358(5) -0.1478(4) -0.92081(17) 0.0525(13) Uani 1 1 d . . . . .
H13 H -0.330881 -0.163288 -0.955240 0.063 Uiso 1 1 calc R . . . .
C14 C -0.3167(3) -0.2070(3) -0.88312(16) 0.0363(9) Uani 1 1 d . . . . .
C15 C -0.3267(3) -0.1840(3) -0.83186(15) 0.0335(9) Uani 1 1 d . . . . .
H15 H -0.314105 -0.223382 -0.806439 0.040 Uiso 1 1 calc R . . . .
C16 C -0.2943(3) -0.2965(3) -0.89614(15) 0.0332(9) Uani 1 1 d . . . . .
C17 C -0.1500(4) -0.2726(3) -0.95001(18) 0.0416(10) Uani 1 1 d . . . . .
H17A H -0.166984 -0.212711 -0.949487 0.050 Uiso 1 1 calc R . . . .
H17B H -0.153954 -0.293406 -0.986251 0.050 Uiso 1 1 calc R . . . .
C18 C -0.0367(4) -0.2785(4) -0.9191(2) 0.0538(12) Uani 1 1 d D . . . .
H18 H -0.021433 -0.339371 -0.918405 0.065 Uiso 1 1 calc R . . . .
C19 C -0.0248(5) -0.2405(5) -0.8634(2) 0.0714(17) Uani 1 1 d D . . . .
H19A H -0.069125 -0.274053 -0.845585 0.107 Uiso 1 1 calc GR . . . .
H19B H -0.045203 -0.182218 -0.863573 0.107 Uiso 1 1 calc GR . . . .
H19C H 0.047498 -0.241176 -0.845703 0.107 Uiso 1 1 calc GR . . . .
C20 C 0.0398(5) -0.2324(5) -0.9472(3) 0.079(2) Uani 1 1 d D . . . .
H20A H 0.028009 -0.172048 -0.946581 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.028727 -0.256158 -0.982871 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.110978 -0.239794 -0.929861 0.119 Uiso 1 1 calc GR . . . .
C21 C -0.2373(3) -0.4101(3) -0.92919(15) 0.0307(8) Uani 1 1 d . . . . .
C22 C -0.1896(3) -0.4758(3) -0.95721(15) 0.0329(8) Uani 1 1 d . . . . .
C23 C -0.1351(4) -0.4787(3) -0.99618(18) 0.0427(10) Uani 1 1 d . . . . .
H23 H -0.112687 -0.431843 -1.012576 0.051 Uiso 1 1 calc R . . . .
C24 C -0.1636(4) -0.6081(3) -0.97392(17) 0.0398(10) Uani 1 1 d . . . . .
H24 H -0.163423 -0.667692 -0.972897 0.048 Uiso 1 1 calc R . . . .
C25 C -0.2100(4) 0.1347(3) -0.59185(19) 0.0442(10) Uani 1 1 d . . . . .
H25 H -0.266725 0.156313 -0.579395 0.053 Uiso 1 1 calc R . . . .
C26 C -0.0628(4) 0.1289(3) -0.6187(2) 0.0491(12) Uani 1 1 d . . . . .
H26 H 0.000597 0.144381 -0.628434 0.059 Uiso 1 1 calc R . . . .
C27 C -0.1043(3) 0.0491(3) -0.61880(16) 0.0355(9) Uani 1 1 d . . . . .
C28 C -0.0812(3) -0.0394(3) -0.62990(15) 0.0312(8) Uani 1 1 d . . . . .
C29 C 0.0697(4) -0.0277(3) -0.6776(2) 0.0451(11) Uani 1 1 d . . . . .
H29A H 0.126156 -0.063878 -0.682497 0.054 Uiso 0.6 1 calc R . P B 1
H29B H 0.100515 0.024029 -0.656078 0.054 Uiso 0.6 1 calc R . P B 1
H29C H 0.139170 -0.048200 -0.665810 0.054 Uiso 0.4 1 calc R . P C 2
H29D H 0.073291 0.033067 -0.666038 0.054 Uiso 0.4 1 calc R . P C 2
C30A C 0.0054(16) -0.0024(11) -0.7340(5) 0.088(6) Uani 0.6 1 d . . P D 1
H30A H -0.033096 0.049853 -0.732786 0.106 Uiso 0.6 1 calc R . P D 1
C30B C 0.0441(11) -0.0366(10) -0.7368(6) 0.040(3) Uani 0.4 1 d . . P D 2
H30B H 0.057158 -0.091276 -0.754408 0.048 Uiso 0.4 1 calc R . P D 2
C31A C 0.1287(14) 0.0104(10) -0.7570(7) 0.088(5) Uani 0.6 1 d D . P D 1
H31A H 0.180252 -0.023293 -0.737330 0.133 Uiso 0.6 1 calc GR . P D 1
H31B H 0.153957 0.070053 -0.752256 0.133 Uiso 0.6 1 calc GR . P D 1
H31C H 0.117169 -0.008820 -0.793494 0.133 Uiso 0.6 1 calc GR . P D 1
C31B C 0.093(2) 0.0543(12) -0.7564(9) 0.084(7) Uani 0.4 1 d D . P D 2
H31D H 0.168001 0.052714 -0.752873 0.126 Uiso 0.4 1 calc GR . P D 2
H31E H 0.077506 0.102710 -0.735173 0.126 Uiso 0.4 1 calc GR . P D 2
H31F H 0.061272 0.059697 -0.792451 0.126 Uiso 0.4 1 calc GR . P D 2
C32B C -0.0718(14) 0.001(2) -0.7544(9) 0.089(8) Uani 0.4 1 d D . P D 2
H32A H -0.069063 0.060152 -0.741350 0.134 Uiso 0.4 1 calc GR . P D 2
H32B H -0.122907 -0.032134 -0.740146 0.134 Uiso 0.4 1 calc GR . P D 2
H32C H -0.091774 -0.003505 -0.791933 0.134 Uiso 0.4 1 calc GR . P D 2
C32A C -0.0474(14) -0.0703(14) -0.7687(6) 0.108(5) Uani 0.6 1 d . . P D 1
H32D H -0.096971 -0.101008 -0.752416 0.162 Uiso 0.6 1 calc GR . P D 1
H32E H 0.002944 -0.108800 -0.777577 0.162 Uiso 0.6 1 calc GR . P D 1
H32F H -0.084283 -0.047572 -0.799982 0.162 Uiso 0.6 1 calc GR . P D 1
C34 C -0.0302(3) -0.1615(3) -0.65377(16) 0.0353(9) Uani 1 1 d . . . . .
C35 C 0.0287(3) -0.2299(3) -0.67439(17) 0.0360(9) Uani 1 1 d . . . . .
C36 C 0.1381(4) -0.2291(3) -0.65989(19) 0.0444(11) Uani 1 1 d . . . . .
H36 H 0.176292 -0.183491 -0.638432 0.053 Uiso 1 1 calc R . . . .
C37 C 0.1896(4) -0.2972(3) -0.6778(2) 0.0485(12) Uani 1 1 d . . . . .
H37 H 0.262788 -0.296898 -0.668302 0.058 Uiso 1 1 calc R . . . .
C38 C 0.1339(4) -0.3654(3) -0.70944(19) 0.0441(11) Uani 1 1 d . . . . .
H38 H 0.169619 -0.410132 -0.721610 0.053 Uiso 1 1 calc R . . . .
C39 C 0.0242(3) -0.3673(3) -0.72325(16) 0.0348(9) Uani 1 1 d . . . . .
C40 C -0.0279(3) -0.2987(3) -0.70628(16) 0.0351(9) Uani 1 1 d . . . . .
H40 H -0.100947 -0.298789 -0.716257 0.042 Uiso 1 1 calc R . . . .
C41 C -0.0375(3) -0.4392(3) -0.75706(16) 0.0343(9) Uani 1 1 d . . . . .
C42 C 0.0234(4) -0.5612(3) -0.69909(19) 0.0504(12) Uani 1 1 d . . . . .
H42A H 0.076415 -0.518967 -0.679148 0.060 Uiso 0.7 1 calc R . P E 1
H42B H 0.058589 -0.612240 -0.707223 0.060 Uiso 0.7 1 calc R . P E 1
H42C H 0.097846 -0.542366 -0.690953 0.060 Uiso 0.3 1 calc R . P F 2
H42D H 0.017790 -0.623652 -0.704126 0.060 Uiso 0.3 1 calc R . P F 2
C46 C -0.0962(3) -0.5678(3) -0.78879(16) 0.0339(9) Uani 1 1 d . . . . .
C47 C -0.1202(3) -0.6593(3) -0.80345(17) 0.0374(9) Uani 1 1 d . . . . .
C48 C -0.0756(4) -0.7322(3) -0.7897(2) 0.0502(12) Uani 1 1 d . . . . .
H48 H -0.016644 -0.736895 -0.763434 0.060 Uiso 1 1 calc R . . . .
C49 C -0.2091(4) -0.7621(3) -0.8531(2) 0.0508(12) Uani 1 1 d . . . . .
H49 H -0.259763 -0.793385 -0.878703 0.061 Uiso 1 1 calc R . . . .
C50 C -0.2027(4) -0.0327(3) -0.48469(18) 0.0461(11) Uani 1 1 d . . . . .
H50 H -0.170757 0.022640 -0.482838 0.055 Uiso 1 1 calc R . . . .
C51 C -0.2578(4) -0.1542(3) -0.46158(17) 0.0484(12) Uani 1 1 d . . . . .
H51 H -0.272542 -0.199004 -0.441682 0.058 Uiso 1 1 calc R . . . .
C52 C -0.2853(3) -0.1540(3) -0.51389(15) 0.0347(9) Uani 1 1 d . . . . .
C53 C -0.3398(3) -0.2089(3) -0.55875(14) 0.0302(8) Uani 1 1 d . . . . .
C54 C -0.3893(4) -0.3490(3) -0.52416(17) 0.0446(11) Uani 1 1 d . . . . .
H54A H -0.360212 -0.318392 -0.490406 0.054 Uiso 0.7 1 calc R . P A 1
H54B H -0.461825 -0.368136 -0.523972 0.054 Uiso 0.7 1 calc R . P A 1
H54C H -0.442359 -0.395989 -0.536905 0.054 Uiso 0.3 1 calc R . P A 2
H54D H -0.407360 -0.319814 -0.493469 0.054 Uiso 0.3 1 calc R . P A 2
C55A C -0.2775(13) -0.3867(8) -0.5083(5) 0.044(3) Uani 0.4 1 d . . P A 2
H55A H -0.229523 -0.339372 -0.489137 0.053 Uiso 0.4 1 calc R . P A 2
C56A C -0.332(2) -0.4804(12) -0.4822(8) 0.098(6) Uani 0.6 1 d . . P A 1
H56A H -0.403825 -0.495996 -0.480137 0.148 Uiso 0.6 1 calc GR . P A 1
H56B H -0.297136 -0.448100 -0.450374 0.148 Uiso 0.6 1 calc GR . P A 1
H56C H -0.296076 -0.531615 -0.487119 0.148 Uiso 0.6 1 calc GR . P A 1
C56B C -0.287(3) -0.4529(16) -0.4696(11) 0.092(9) Uani 0.4 1 d . . P A 2
H56D H -0.349027 -0.490962 -0.482788 0.139 Uiso 0.4 1 calc GR . P A 2
H56E H -0.293266 -0.424389 -0.436709 0.139 Uiso 0.4 1 calc GR . P A 2
H56F H -0.225814 -0.485595 -0.464735 0.139 Uiso 0.4 1 calc GR . P A 2
C57A C -0.222(3) -0.400(2) -0.5324(13) 0.140(15) Uani 0.6 1 d . . P A 1
H57A H -0.197530 -0.349024 -0.509952 0.210 Uiso 0.6 1 calc GR . P A 1
H57B H -0.218333 -0.389955 -0.567854 0.210 Uiso 0.6 1 calc GR . P A 1
H57C H -0.178648 -0.446374 -0.521239 0.210 Uiso 0.6 1 calc GR . P A 1
C57B C -0.226(3) -0.421(2) -0.5526(16) 0.081(8) Uani 0.4 1 d . . P A 2
H57D H -0.220745 -0.377353 -0.576167 0.121 Uiso 0.4 1 calc GR . P A 2
H57E H -0.268483 -0.470443 -0.571254 0.121 Uiso 0.4 1 calc GR . P A 2
H57F H -0.156867 -0.438388 -0.538152 0.121 Uiso 0.4 1 calc GR . P A 2
C58 C -0.4285(3) -0.3015(3) -0.61784(15) 0.0309(8) Uani 1 1 d . . . . .
C59 C -0.4888(3) -0.3795(3) -0.64579(15) 0.0303(8) Uani 1 1 d . . . . .
C60 C -0.5733(3) -0.4201(3) -0.62844(16) 0.0347(9) Uani 1 1 d . . . . .
H60 H -0.592996 -0.398058 -0.598039 0.042 Uiso 1 1 calc R . . . .
C61 C -0.6273(4) -0.4920(3) -0.65605(17) 0.0378(9) Uani 1 1 d . . . . .
H61 H -0.682519 -0.519177 -0.643849 0.045 Uiso 1 1 calc R . . . .
C62 C -0.6004(3) -0.5248(3) -0.70191(17) 0.0363(9) Uani 1 1 d . . . . .
H62 H -0.636885 -0.574132 -0.720229 0.044 Uiso 1 1 calc R . . . .
C63 C -0.5184(3) -0.4834(3) -0.72044(15) 0.0301(8) Uani 1 1 d . . . . .
C64 C -0.4626(3) -0.4119(3) -0.69231(15) 0.0318(8) Uani 1 1 d . . . . .
H64 H -0.407087 -0.385109 -0.704445 0.038 Uiso 1 1 calc R . . . .
C65 C -0.4878(3) -0.5160(2) -0.76941(14) 0.0281(8) Uani 1 1 d . . . . .
C66 C -0.6696(3) -0.5214(3) -0.83017(18) 0.0395(10) Uani 1 1 d . . . . .
H66A H -0.706076 -0.542504 -0.803857 0.047 Uiso 1 1 calc R . . . .
H66B H -0.700813 -0.552679 -0.863478 0.047 Uiso 1 1 calc R . . . .
C67 C -0.6851(5) -0.4263(4) -0.8343(3) 0.0644(16) Uani 1 1 d . . . . .
H67 H -0.654111 -0.396384 -0.800072 0.077 Uiso 1 1 calc R . . . .
C68 C -0.8012(5) -0.4114(5) -0.8458(3) 0.080(2) Uani 1 1 d . . . . .
H68A H -0.835104 -0.438933 -0.820977 0.119 Uiso 1 1 calc GR . . . .
H68B H -0.832433 -0.435238 -0.880622 0.119 Uiso 1 1 calc GR . . . .
H68C H -0.810156 -0.350631 -0.843137 0.119 Uiso 1 1 calc GR . . . .
C69 C -0.6314(7) -0.3888(5) -0.8734(4) 0.105(3) Uani 1 1 d . . . . .
H69A H -0.644961 -0.426456 -0.904974 0.158 Uiso 1 1 calc GR . . . .
H69B H -0.556735 -0.381860 -0.859732 0.158 Uiso 1 1 calc GR . . . .
H69C H -0.657620 -0.333590 -0.881090 0.158 Uiso 1 1 calc GR . . . .
C70 C -0.4953(3) -0.5653(2) -0.84935(15) 0.0286(8) Uani 1 1 d . . . . .
C71 C -0.5222(3) -0.5992(3) -0.90367(16) 0.0324(8) Uani 1 1 d . . . . .
C72 C -0.6105(4) -0.6254(4) -0.93872(18) 0.0481(12) Uani 1 1 d . . . . .
H72 H -0.679161 -0.623928 -0.933119 0.058 Uiso 1 1 calc R . . . .
C73 C -0.4759(4) -0.6453(3) -0.97373(18) 0.0465(11) Uani 1 1 d . . . . .
H73 H -0.435393 -0.660900 -0.998168 0.056 Uiso 1 1 calc R . . . .
F11 F -0.9020(4) -0.7711(3) -0.6758(3) 0.1250(19) Uani 1 1 d D . . . .
F12 F -0.7416(4) -0.8216(3) -0.66409(19) 0.1079(16) Uani 1 1 d D . . . .
F13 F -0.7630(5) -0.6939(4) -0.6266(2) 0.1292(19) Uani 1 1 d D . . . .
F14 F -0.7836(5) -0.7092(4) -0.7106(2) 0.144(2) Uani 1 1 d D . . . .
B1 B -0.7978(5) -0.7511(4) -0.6703(2) 0.0555(15) Uani 1 1 d D . . . .
F21 F -0.0043(3) -0.7138(3) -0.90128(17) 0.0847(11) Uani 1 1 d . . . . .
F22 F 0.1118(3) -0.6372(3) -0.83652(13) 0.0887(13) Uani 1 1 d . . . . .
F23 F 0.0328(3) -0.5722(3) -0.90654(17) 0.0863(11) Uani 1 1 d . . . . .
F24 F 0.1563(3) -0.6645(3) -0.91521(15) 0.0813(11) Uani 1 1 d . . . . .
B2 B 0.0737(5) -0.6480(5) -0.8891(3) 0.0601(17) Uani 1 1 d . . . . .
F31 F -0.4822(16) -0.8915(9) -0.9434(6) 0.416(13) Uani 1 1 d D . . . .
F32 F -0.5677(5) -0.9196(4) -0.8862(2) 0.132(2) Uani 1 1 d D . . . .
F33 F -0.6195(8) -0.8198(5) -0.9404(3) 0.196(4) Uani 1 1 d D . . . .
F34 F -0.4903(10) -0.7902(7) -0.8825(5) 0.283(7) Uani 1 1 d D . . . .
B3 B -0.5354(9) -0.8560(6) -0.9127(4) 0.093(3) Uani 1 1 d D . . . .
F41 F -0.5267(4) -0.1587(5) -0.5158(3) 0.177(4) Uani 1 1 d . . . . .
F42 F -0.6276(16) -0.1626(18) -0.5890(6) 0.196(8) Uani 0.5 1 d . . P G 1
F43 F -0.647(3) -0.264(2) -0.5475(12) 0.166(13) Uani 0.5 1 d . . P G 1
F44 F -0.6968(9) -0.1500(10) -0.5153(8) 0.118(5) Uani 0.5 1 d . . P G 1
F45 F -0.6825(18) -0.1181(10) -0.5519(11) 0.182(8) Uani 0.5 1 d . . P G 2
F46 F -0.658(2) -0.1986(14) -0.4888(7) 0.198(9) Uani 0.5 1 d . . P G 2
F47 F -0.6413(16) -0.2534(19) -0.5665(9) 0.113(9) Uani 0.5 1 d . . P G 2
B4 B -0.6268(6) -0.1836(6) -0.5355(3) 0.076(2) Uani 1 1 d . . . . .
O100 O -0.7507(8) -1.1863(6) -1.0218(3) 0.170(4) Uani 1 1 d . . . . .
O101 O -0.6522(9) -1.2225(5) -0.9571(4) 0.164(4) Uani 1 1 d . . . . .
N100 N -0.6848(7) -1.1680(5) -0.9835(3) 0.096(2) Uani 1 1 d . . . . .
C100 C -0.6472(11) -1.0797(6) -0.9706(4) 0.139(4) Uani 1 1 d . . . . .
H10A H -0.699533 -1.043146 -0.986769 0.209 Uiso 1 1 calc GR . . . .
H10B H -0.583122 -1.068981 -0.983233 0.209 Uiso 1 1 calc GR . . . .
H10C H -0.633625 -1.067624 -0.933280 0.209 Uiso 1 1 calc GR . . . .
O200 O -0.6044(6) -0.7105(4) -0.7779(3) 0.132(3) Uani 1 1 d . . . . .
O201 O -0.6048(6) -0.8407(4) -0.7565(2) 0.115(2) Uani 1 1 d . . . . .
N200 N -0.6412(6) -0.7849(4) -0.7827(3) 0.0882(19) Uani 1 1 d . . . . .
C200 C -0.7367(8) -0.8070(7) -0.8233(5) 0.122(3) Uani 1 1 d . . . . .
H20D H -0.793087 -0.774081 -0.815514 0.184 Uiso 1 1 calc GR . . . .
H20E H -0.756640 -0.867367 -0.823945 0.184 Uiso 1 1 calc GR . . . .
H20F H -0.722816 -0.793892 -0.856850 0.184 Uiso 1 1 calc GR . . . .
O300 O -0.0475(6) 0.1430(5) -0.4759(3) 0.150(3) Uani 1 1 d D . . . .
O301 O 0.0546(6) 0.2292(7) -0.5047(3) 0.161(3) Uani 1 1 d D . . . .
N300 N -0.0182(5) 0.2119(5) -0.4836(2) 0.0883(19) Uani 1 1 d D . . . .
C300 C -0.0732(9) 0.2823(7) -0.4676(4) 0.122(3) Uani 1 1 d D . . . .
H30C H -0.033667 0.310161 -0.435220 0.183 Uiso 1 1 calc GR . . . .
H30D H -0.141463 0.261418 -0.462688 0.183 Uiso 1 1 calc GR . . . .
H30E H -0.081438 0.322843 -0.494061 0.183 Uiso 1 1 calc GR . . . .
O400 O -0.4442(11) -0.6081(9) -0.5711(7) 0.137(5) Uani 0.5 1 d . . P . .
O401 O -0.3337(12) -0.6717(9) -0.5980(7) 0.148(7) Uani 0.5 1 d . . P . .
N400 N -0.4172(10) -0.6676(6) -0.5984(4) 0.064(3) Uani 0.5 1 d . . P . .
C400 C -0.5021(9) -0.7269(9) -0.6160(5) 0.067(3) Uani 0.5 1 d . . P . .
H40A H -0.502525 -0.769678 -0.591089 0.100 Uiso 0.5 1 calc GR . P . .
H40B H -0.496114 -0.754304 -0.649219 0.100 Uiso 0.5 1 calc GR . P . .
H40C H -0.566488 -0.698103 -0.619854 0.100 Uiso 0.5 1 calc GR . P . .
O500 O -0.2976(16) 0.1372(9) -0.7563(8) 0.174(8) Uani 0.5 1 d D . P . .
O501 O -0.3522(9) 0.1577(7) -0.6926(4) 0.097(4) Uani 0.5 1 d D . P . .
N500 N -0.3250(7) 0.1845(5) -0.7305(3) 0.049(2) Uani 0.5 1 d D . P . .
C500 C -0.3564(8) 0.2656(7) -0.7477(5) 0.061(3) Uani 0.5 1 d D . P . .
H50A H -0.310111 0.310897 -0.727166 0.091 Uiso 0.5 1 calc GR . P . .
H50B H -0.427518 0.272763 -0.743497 0.091 Uiso 0.5 1 calc GR . P . .
H50C H -0.352637 0.267890 -0.783954 0.091 Uiso 0.5 1 calc GR . P . .
C43A C -0.0582(10) -0.5850(8) -0.6653(4) 0.074(3) Uani 0.7 1 d . . P H 1
H43A H -0.096369 -0.638911 -0.681826 0.088 Uiso 0.7 1 calc R . P H 1
C45A C -0.0041(11) -0.6041(10) -0.6110(4) 0.093(4) Uani 0.7 1 d . . P H 1
H45A H 0.024358 -0.551140 -0.591099 0.139 Uiso 0.7 1 calc GR . P H 1
H45B H 0.052139 -0.640922 -0.613449 0.139 Uiso 0.7 1 calc GR . P H 1
H45C H -0.054179 -0.632382 -0.593905 0.139 Uiso 0.7 1 calc GR . P H 1
C44A C -0.1407(10) -0.5196(12) -0.6643(4) 0.106(5) Uani 0.7 1 d . . P H 1
H44A H -0.175748 -0.511907 -0.699566 0.158 Uiso 0.7 1 calc GR . P H 1
H44B H -0.106971 -0.465507 -0.648011 0.158 Uiso 0.7 1 calc GR . P H 1
H44C H -0.191452 -0.539993 -0.644810 0.158 Uiso 0.7 1 calc GR . P H 1
C43B C -0.0252(17) -0.5344(16) -0.6536(8) 0.058(5) Uiso 0.3 1 d . . P H 2
H43B H -0.032758 -0.472119 -0.650896 0.070 Uiso 0.3 1 calc R . P H 2
C44B C -0.135(3) -0.587(3) -0.6681(15) 0.107(11) Uiso 0.3 1 d . . P H 2
H44D H -0.125098 -0.647446 -0.669598 0.161 Uiso 0.3 1 calc GR . P H 2
H44E H -0.172445 -0.572034 -0.701597 0.161 Uiso 0.3 1 calc GR . P H 2
H44F H -0.175922 -0.573114 -0.641904 0.161 Uiso 0.3 1 calc GR . P H 2
C45B C 0.041(3) -0.564(2) -0.6035(15) 0.106(12) Uiso 0.3 1 d . . P H 2
H45D H 0.101753 -0.523953 -0.591494 0.160 Uiso 0.3 1 calc GR . P H 2
H45E H 0.064577 -0.620170 -0.610659 0.160 Uiso 0.3 1 calc GR . P H 2
H45F H -0.000323 -0.566253 -0.576922 0.160 Uiso 0.3 1 calc GR . P H 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 2.010(4) . ?
Fe1 N2 1.951(3) . ?
Fe1 N9 1.999(4) . ?
Fe1 N10 1.971(3) . ?
Fe1 N17 2.000(4) . ?
Fe1 N18 1.951(3) . ?
Fe2 N6 2.177(4) . ?
Fe2 N8 2.188(3) . ?
Fe2 N14 2.155(4) . ?
Fe2 N16 2.207(4) . ?
Fe2 N22 2.145(3) . ?
Fe2 N24 2.213(4) . ?
O1 C25 1.335(6) . ?
O1 C26 1.379(6) . ?
O2 C48 1.374(6) . ?
O2 C49 1.331(7) . ?
O3 C50 1.337(6) . ?
O3 C51 1.369(6) . ?
O4 C72 1.365(5) . ?
O4 C73 1.343(6) . ?
O5 C1 1.326(6) . ?
O5 C2 1.382(6) . ?
O6 C23 1.379(6) . ?
O6 C24 1.342(6) . ?
N1 C1 1.284(5) . ?
N1 C3 1.421(5) . ?
N2 N3 1.369(4) . ?
N2 C4 1.316(5) . ?
N3 C9 1.311(5) . ?
N4 C4 1.355(5) . ?
N4 C5 1.474(6) . ?
N4 C9 1.379(5) . ?
N5 N6 1.368(5) . ?
N5 C16 1.313(6) . ?
N6 C21 1.311(5) . ?
N7 C16 1.376(5) . ?
N7 C17 1.462(5) . ?
N7 C21 1.357(5) . ?
N8 C22 1.397(6) . ?
N8 C24 1.289(5) . ?
N9 C25 1.285(6) . ?
N9 C27 1.416(5) . ?
N10 N11 1.374(5) . ?
N10 C28 1.315(5) . ?
N11 C34 1.320(6) . ?
N12 C28 1.347(5) . ?
N12 C29 1.474(6) . ?
N12 C34 1.373(5) . ?
N13 N14 1.382(5) . ?
N13 C41 1.301(5) . ?
N14 C46 1.312(5) . ?
N15 C41 1.387(5) . ?
N15 C42 1.486(6) . ?
N15 C46 1.346(5) . ?
N16 C47 1.402(6) . ?
N16 C49 1.283(6) . ?
N17 C50 1.283(6) . ?
N17 C52 1.404(6) . ?
N18 N19 1.369(4) . ?
N18 C53 1.316(5) . ?
N19 C58 1.323(5) . ?
N20 C53 1.350(5) . ?
N20 C54 1.467(5) . ?
N20 C58 1.371(5) . ?
N21 N22 1.379(4) . ?
N21 C65 1.310(5) . ?
N22 C70 1.321(5) . ?
N23 C65 1.373(5) . ?
N23 C66 1.479(5) . ?
N23 C70 1.348(5) . ?
N24 C71 1.402(5) . ?
N24 C73 1.281(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.343(6) . ?
C3 C4 1.446(5) . ?
C4AA H4AA 0.9800 . ?
C4AA C54 1.443(11) . ?
C4AA C56A 1.56(2) . ?
C4AA C57A 1.45(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.497(8) . ?
C6 H6 0.9800 . ?
C6 C7 1.521(9) . ?
C6 C8 1.459(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.476(5) . ?
C10 C11 1.382(6) . ?
C10 C15 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 C15 1.394(5) . ?
C14 C16 1.472(6) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.540(7) . ?
C18 H18 0.9800 . ?
C18 C19 1.507(8) . ?
C18 C20 1.519(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.455(5) . ?
C22 C23 1.346(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.326(6) . ?
C27 C28 1.450(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30A 1.63(2) . ?
C29 C30B 1.511(15) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.82(2) . ?
C30A C32A 1.40(2) . ?
C30B H30B 0.9800 . ?
C30B C31B 1.67(2) . ?
C30B C32B 1.63(2) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32A 0.9600 . ?
C32B H32B 0.9600 . ?
C32B H32C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C34 C35 1.477(6) . ?
C35 C36 1.392(6) . ?
C35 C40 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(6) . ?
C39 C40 1.388(6) . ?
C39 C41 1.472(6) . ?
C40 H40 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C42 C43A 1.547(12) . ?
C42 C43B 1.50(2) . ?
C46 C47 1.452(6) . ?
C47 C48 1.340(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.341(6) . ?
C52 C53 1.442(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C54 H54D 0.9700 . ?
C54 C55A 1.581(16) . ?
C55A H55A 0.9800 . ?
C55A C56B 1.51(3) . ?
C55A C57B 1.53(3) . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
C58 C59 1.474(6) . ?
C59 C60 1.399(6) . ?
C59 C64 1.394(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.370(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.384(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.395(6) . ?
C63 C64 1.377(6) . ?
C63 C65 1.477(5) . ?
C64 H64 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.514(7) . ?
C67 H67 0.9800 . ?
C67 C68 1.509(8) . ?
C67 C69 1.475(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.448(5) . ?
C71 C72 1.341(6) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
F11 B1 1.344(7) . ?
F12 B1 1.351(7) . ?
F13 B1 1.384(8) . ?
F14 B1 1.312(7) . ?
F21 B2 1.375(8) . ?
F22 B2 1.360(8) . ?
F23 B2 1.388(8) . ?
F24 B2 1.402(7) . ?
F31 B3 1.274(10) . ?
F32 B3 1.338(9) . ?
F33 B3 1.357(11) . ?
F34 B3 1.289(12) . ?
F41 B4 1.322(9) . ?
F42 B4 1.453(17) . ?
F43 B4 1.27(3) . ?
F44 B4 1.256(12) . ?
F45 B4 1.328(17) . ?
F46 B4 1.385(16) . ?
F47 B4 1.30(2) . ?
O100 N100 1.188(10) . ?
O101 N100 1.173(10) . ?
N100 C100 1.430(11) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
O200 N200 1.217(8) . ?
O201 N200 1.201(8) . ?
N200 C200 1.469(12) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
O300 N300 1.161(8) . ?
O301 N300 1.208(8) . ?
N300 C300 1.424(10) . ?
C300 H30C 0.9600 . ?
C300 H30D 0.9600 . ?
C300 H30E 0.9600 . ?
O400 N400 1.239(17) . ?
O401 N400 1.084(16) . ?
N400 C400 1.381(16) . ?
C400 H40A 0.9600 . ?
C400 H40B 0.9600 . ?
C400 H40C 0.9600 . ?
O500 N500 1.087(13) . ?
O501 N500 1.204(11) . ?
N500 C500 1.422(11) . ?
C500 H50A 0.9600 . ?
C500 H50B 0.9600 . ?
C500 H50C 0.9600 . ?
C43A H43A 0.9800 . ?
C43A C45A 1.508(14) . ?
C43A C44A 1.518(17) . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C43B H43B 0.9800 . ?
C43B C44B 1.57(4) . ?
C43B C45B 1.53(4) . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 80.23(13) . . ?
N2 Fe1 N9 92.15(14) . . ?
N2 Fe1 N10 88.34(14) . . ?
N2 Fe1 N17 171.10(15) . . ?
N9 Fe1 N1 93.90(14) . . ?
N9 Fe1 N17 96.13(14) . . ?
N10 Fe1 N1 167.09(14) . . ?
N10 Fe1 N9 80.46(14) . . ?
N10 Fe1 N17 96.23(14) . . ?
N17 Fe1 N1 95.91(14) . . ?
N18 Fe1 N1 91.23(14) . . ?
N18 Fe1 N2 91.73(13) . . ?
N18 Fe1 N9 174.03(14) . . ?
N18 Fe1 N10 95.12(14) . . ?
N18 Fe1 N17 80.29(14) . . ?
N6 Fe2 N8 75.58(13) . . ?
N6 Fe2 N16 160.10(14) . . ?
N6 Fe2 N24 91.61(14) . . ?
N8 Fe2 N16 96.21(13) . . ?
N8 Fe2 N24 91.10(13) . . ?
N14 Fe2 N6 87.03(13) . . ?
N14 Fe2 N8 95.47(13) . . ?
N14 Fe2 N16 75.58(13) . . ?
N14 Fe2 N24 172.73(13) . . ?
N16 Fe2 N24 106.84(14) . . ?
N22 Fe2 N6 93.96(13) . . ?
N22 Fe2 N8 163.34(13) . . ?
N22 Fe2 N14 96.92(13) . . ?
N22 Fe2 N16 97.64(13) . . ?
N22 Fe2 N24 76.05(13) . . ?
C25 O1 C26 105.3(4) . . ?
C49 O2 C48 105.3(4) . . ?
C50 O3 C51 105.2(4) . . ?
C73 O4 C72 104.9(3) . . ?
C1 O5 C2 105.9(4) . . ?
C24 O6 C23 105.5(3) . . ?
C1 N1 Fe1 141.6(3) . . ?
C1 N1 C3 104.3(4) . . ?
C3 N1 Fe1 114.1(2) . . ?
N3 N2 Fe1 133.1(3) . . ?
C4 N2 Fe1 117.7(3) . . ?
C4 N2 N3 108.9(3) . . ?
C9 N3 N2 106.0(3) . . ?
C4 N4 C5 126.8(3) . . ?
C4 N4 C9 104.1(3) . . ?
C9 N4 C5 127.7(3) . . ?
C16 N5 N6 106.5(3) . . ?
N5 N6 Fe2 134.0(3) . . ?
C21 N6 Fe2 113.7(3) . . ?
C21 N6 N5 108.1(3) . . ?
C16 N7 C17 130.1(4) . . ?
C21 N7 C16 103.6(3) . . ?
C21 N7 C17 125.6(3) . . ?
C22 N8 Fe2 113.1(2) . . ?
C24 N8 Fe2 141.1(3) . . ?
C24 N8 C22 105.4(4) . . ?
C25 N9 Fe1 140.9(3) . . ?
C25 N9 C27 105.1(4) . . ?
C27 N9 Fe1 113.8(3) . . ?
N11 N10 Fe1 133.8(3) . . ?
C28 N10 Fe1 115.7(3) . . ?
C28 N10 N11 107.9(3) . . ?
C34 N11 N10 106.0(3) . . ?
C28 N12 C29 126.3(4) . . ?
C28 N12 C34 103.8(3) . . ?
C34 N12 C29 128.7(4) . . ?
C41 N13 N14 106.4(3) . . ?
N13 N14 Fe2 134.1(3) . . ?
C46 N14 Fe2 116.5(3) . . ?
C46 N14 N13 108.0(3) . . ?
C41 N15 C42 126.6(4) . . ?
C46 N15 C41 104.2(3) . . ?
C46 N15 C42 126.7(4) . . ?
C47 N16 Fe2 113.3(3) . . ?
C49 N16 Fe2 142.1(4) . . ?
C49 N16 C47 104.4(4) . . ?
C50 N17 Fe1 140.5(3) . . ?
C50 N17 C52 105.3(4) . . ?
C52 N17 Fe1 114.2(3) . . ?
N19 N18 Fe1 133.8(2) . . ?
C53 N18 Fe1 117.5(3) . . ?
C53 N18 N19 108.7(3) . . ?
C58 N19 N18 105.6(3) . . ?
C53 N20 C54 126.3(3) . . ?
C53 N20 C58 104.2(3) . . ?
C58 N20 C54 129.0(4) . . ?
C65 N21 N22 106.2(3) . . ?
N21 N22 Fe2 134.6(3) . . ?
C70 N22 Fe2 115.1(2) . . ?
C70 N22 N21 108.2(3) . . ?
C65 N23 C66 127.6(3) . . ?
C70 N23 C65 104.9(3) . . ?
C70 N23 C66 126.4(3) . . ?
C71 N24 Fe2 112.7(3) . . ?
C73 N24 Fe2 142.4(3) . . ?
C73 N24 C71 104.8(4) . . ?
O5 C1 H1 122.8 . . ?
N1 C1 O5 114.5(4) . . ?
N1 C1 H1 122.8 . . ?
O5 C2 H2 126.5 . . ?
C3 C2 O5 107.1(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 C4 111.5(3) . . ?
C2 C3 N1 108.3(4) . . ?
C2 C3 C4 140.1(4) . . ?
N2 C4 N4 109.8(3) . . ?
N2 C4 C3 116.2(3) . . ?
N4 C4 C3 134.0(4) . . ?
C54 C4AA H4AA 108.6 . . ?
C54 C4AA C56A 110.2(13) . . ?
C54 C4AA C57A 111.4(14) . . ?
C56A C4AA H4AA 108.6 . . ?
C57A C4AA H4AA 108.6 . . ?
C57A C4AA C56A 109.3(17) . . ?
N4 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
N4 C5 C6 112.2(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6 106.2 . . ?
C5 C6 C7 109.3(6) . . ?
C7 C6 H6 106.2 . . ?
C8 C6 C5 115.0(6) . . ?
C8 C6 H6 106.2 . . ?
C8 C6 C7 113.2(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 111.1(3) . . ?
N3 C9 C10 124.4(4) . . ?
N4 C9 C10 124.5(4) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 C15 120.2(4) . . ?
C15 C10 C9 118.9(4) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 C16 122.1(4) . . ?
C15 C14 C16 118.0(4) . . ?
C10 C15 C14 119.9(4) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N5 C16 N7 111.1(4) . . ?
N5 C16 C14 122.6(4) . . ?
N7 C16 C14 126.3(4) . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.2(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18 108.6 . . ?
C19 C18 C17 111.0(5) . . ?
C19 C18 H18 108.6 . . ?
C19 C18 C20 111.1(5) . . ?
C20 C18 C17 108.8(5) . . ?
C20 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 N7 110.8(3) . . ?
N6 C21 C22 118.4(4) . . ?
N7 C21 C22 130.8(4) . . ?
N8 C22 C21 114.9(3) . . ?
C23 C22 N8 108.5(4) . . ?
C23 C22 C21 136.5(4) . . ?
O6 C23 H23 126.4 . . ?
C22 C23 O6 107.2(4) . . ?
C22 C23 H23 126.4 . . ?
O6 C24 H24 123.3 . . ?
N8 C24 O6 113.3(4) . . ?
N8 C24 H24 123.3 . . ?
O1 C25 H25 123.2 . . ?
N9 C25 O1 113.5(4) . . ?
N9 C25 H25 123.2 . . ?
O1 C26 H26 125.9 . . ?
C27 C26 O1 108.2(4) . . ?
C27 C26 H26 125.9 . . ?
N9 C27 C28 111.7(4) . . ?
C26 C27 N9 107.9(4) . . ?
C26 C27 C28 140.3(4) . . ?
N10 C28 N12 111.0(3) . . ?
N10 C28 C27 116.5(4) . . ?
N12 C28 C27 132.4(4) . . ?
N12 C29 H29A 110.2 . . ?
N12 C29 H29B 110.2 . . ?
N12 C29 H29C 108.5 . . ?
N12 C29 H29D 108.5 . . ?
N12 C29 C30A 107.7(6) . . ?
N12 C29 C30B 115.2(7) . . ?
H29A C29 H29B 108.5 . . ?
H29C C29 H29D 107.5 . . ?
C30A C29 H29A 110.2 . . ?
C30A C29 H29B 110.2 . . ?
C30B C29 H29C 108.5 . . ?
C30B C29 H29D 108.5 . . ?
C29 C30A H30A 115.1 . . ?
C29 C30A C31A 90.1(12) . . ?
C31A C30A H30A 115.1 . . ?
C32A C30A C29 116.9(16) . . ?
C32A C30A H30A 115.1 . . ?
C32A C30A C31A 101.0(12) . . ?
C29 C30B H30B 117.7 . . ?
C29 C30B C31B 106.3(11) . . ?
C29 C30B C32B 106.3(12) . . ?
C31B C30B H30B 117.7 . . ?
C32B C30B H30B 117.7 . . ?
C32B C30B C31B 86.3(14) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32A 109.5 . . ?
C30B C32B H32B 109.5 . . ?
C30B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N11 C34 N12 111.2(4) . . ?
N11 C34 C35 122.7(4) . . ?
N12 C34 C35 126.1(4) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 C40 120.0(4) . . ?
C40 C35 C34 118.7(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C41 121.3(4) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 C41 119.3(4) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
N13 C41 N15 110.8(4) . . ?
N13 C41 C39 124.9(4) . . ?
N15 C41 C39 124.3(4) . . ?
N15 C42 H42A 109.2 . . ?
N15 C42 H42B 109.2 . . ?
N15 C42 H42C 108.9 . . ?
N15 C42 H42D 108.9 . . ?
N15 C42 C43A 112.0(5) . . ?
N15 C42 C43B 113.3(9) . . ?
H42A C42 H42B 107.9 . . ?
H42C C42 H42D 107.7 . . ?
C43A C42 H42A 109.2 . . ?
C43A C42 H42B 109.2 . . ?
C43B C42 H42C 108.9 . . ?
C43B C42 H42D 108.9 . . ?
N14 C46 N15 110.6(4) . . ?
N14 C46 C47 118.1(4) . . ?
N15 C46 C47 131.4(4) . . ?
N16 C47 C46 115.2(4) . . ?
C48 C47 N16 108.6(4) . . ?
C48 C47 C46 136.0(4) . . ?
O2 C48 H48 126.4 . . ?
C47 C48 O2 107.3(4) . . ?
C47 C48 H48 126.4 . . ?
O2 C49 H49 122.8 . . ?
N16 C49 O2 114.3(5) . . ?
N16 C49 H49 122.8 . . ?
O3 C50 H50 123.1 . . ?
N17 C50 O3 113.8(4) . . ?
N17 C50 H50 123.1 . . ?
O3 C51 H51 125.9 . . ?
C52 C51 O3 108.2(4) . . ?
C52 C51 H51 125.9 . . ?
N17 C52 C53 112.2(3) . . ?
C51 C52 N17 107.6(4) . . ?
C51 C52 C53 140.1(4) . . ?
N18 C53 N20 110.2(3) . . ?
N18 C53 C52 115.7(4) . . ?
N20 C53 C52 134.0(4) . . ?
N20 C54 H54A 108.3 . . ?
N20 C54 H54B 108.3 . . ?
N20 C54 H54C 109.4 . . ?
N20 C54 H54D 109.4 . . ?
N20 C54 C55A 111.3(6) . . ?
C4AA C54 N20 115.8(5) . . ?
C4AA C54 H54A 108.3 . . ?
C4AA C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
H54C C54 H54D 108.0 . . ?
C55A C54 H54C 109.4 . . ?
C55A C54 H54D 109.4 . . ?
C54 C55A H55A 106.5 . . ?
C56B C55A C54 107.3(18) . . ?
C56B C55A H55A 106.5 . . ?
C56B C55A C57B 112(2) . . ?
C57B C55A C54 117.4(19) . . ?
C57B C55A H55A 106.5 . . ?
C4AA C56A H56A 109.5 . . ?
C4AA C56A H56B 109.5 . . ?
C4AA C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55A C56B H56D 109.5 . . ?
C55A C56B H56E 109.5 . . ?
C55A C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C4AA C57A H57A 109.5 . . ?
C4AA C57A H57B 109.5 . . ?
C4AA C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55A C57B H57D 109.5 . . ?
C55A C57B H57E 109.5 . . ?
C55A C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
N19 C58 N20 111.2(3) . . ?
N19 C58 C59 122.3(3) . . ?
N20 C58 C59 126.5(4) . . ?
C60 C59 C58 122.5(3) . . ?
C64 C59 C58 118.5(3) . . ?
C64 C59 C60 119.0(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(4) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C65 121.2(4) . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 C65 118.9(3) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.5(4) . . ?
C63 C64 H64 119.7 . . ?
N21 C65 N23 110.9(3) . . ?
N21 C65 C63 124.0(3) . . ?
N23 C65 C63 125.1(3) . . ?
N23 C66 H66A 109.2 . . ?
N23 C66 H66B 109.2 . . ?
N23 C66 C67 112.2(4) . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C66 C67 H67 107.6 . . ?
C68 C67 C66 110.2(5) . . ?
C68 C67 H67 107.6 . . ?
C69 C67 C66 112.7(5) . . ?
C69 C67 H67 107.6 . . ?
C69 C67 C68 111.0(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N22 C70 N23 109.8(3) . . ?
N22 C70 C71 119.2(3) . . ?
N23 C70 C71 131.0(4) . . ?
N24 C71 C70 114.8(4) . . ?
C72 C71 N24 108.2(4) . . ?
C72 C71 C70 137.0(4) . . ?
O4 C72 H72 126.0 . . ?
C71 C72 O4 108.1(4) . . ?
C71 C72 H72 126.0 . . ?
O4 C73 H73 123.0 . . ?
N24 C73 O4 114.1(4) . . ?
N24 C73 H73 123.0 . . ?
F11 B1 F12 111.8(6) . . ?
F11 B1 F13 109.8(6) . . ?
F12 B1 F13 108.1(5) . . ?
F14 B1 F11 107.7(6) . . ?
F14 B1 F12 113.4(6) . . ?
F14 B1 F13 105.8(6) . . ?
F21 B2 F23 109.1(5) . . ?
F21 B2 F24 110.4(6) . . ?
F22 B2 F21 111.1(5) . . ?
F22 B2 F23 109.4(6) . . ?
F22 B2 F24 109.8(5) . . ?
F23 B2 F24 107.0(5) . . ?
F31 B3 F32 105.5(8) . . ?
F31 B3 F33 110.5(11) . . ?
F31 B3 F34 117.2(15) . . ?
F32 B3 F33 110.5(9) . . ?
F34 B3 F32 112.9(9) . . ?
F34 B3 F33 100.3(8) . . ?
F41 B4 F42 97.4(10) . . ?
F41 B4 F45 112.0(13) . . ?
F41 B4 F46 97.9(12) . . ?
F43 B4 F41 116.0(16) . . ?
F43 B4 F42 94.5(17) . . ?
F44 B4 F41 118.5(9) . . ?
F44 B4 F42 114.2(16) . . ?
F44 B4 F43 112.5(18) . . ?
F45 B4 F46 102.8(15) . . ?
F47 B4 F41 114.8(10) . . ?
F47 B4 F45 116.5(15) . . ?
F47 B4 F46 110.5(19) . . ?
O100 N100 C100 119.0(10) . . ?
O101 N100 O100 119.5(10) . . ?
O101 N100 C100 121.5(10) . . ?
N100 C100 H10A 109.5 . . ?
N100 C100 H10B 109.5 . . ?
N100 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O200 N200 C200 117.3(8) . . ?
O201 N200 O200 124.3(9) . . ?
O201 N200 C200 118.3(8) . . ?
N200 C200 H20D 109.5 . . ?
N200 C200 H20E 109.5 . . ?
N200 C200 H20F 109.5 . . ?
H20D C200 H20E 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O300 N300 O301 125.5(10) . . ?
O300 N300 C300 117.8(9) . . ?
O301 N300 C300 116.7(9) . . ?
N300 C300 H30C 109.5 . . ?
N300 C300 H30D 109.5 . . ?
N300 C300 H30E 109.5 . . ?
H30C C300 H30D 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
O400 N400 C400 109.5(13) . . ?
O401 N400 O400 118.1(13) . . ?
O401 N400 C400 131.0(12) . . ?
N400 C400 H40A 109.5 . . ?
N400 C400 H40B 109.5 . . ?
N400 C400 H40C 109.5 . . ?
H40A C400 H40B 109.5 . . ?
H40A C400 H40C 109.5 . . ?
H40B C400 H40C 109.5 . . ?
O500 N500 O501 116.2(11) . . ?
O500 N500 C500 121.3(12) . . ?
O501 N500 C500 120.0(10) . . ?
N500 C500 H50A 109.5 . . ?
N500 C500 H50B 109.5 . . ?
N500 C500 H50C 109.5 . . ?
H50A C500 H50B 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
C42 C43A H43A 106.4 . . ?
C45A C43A C42 111.1(10) . . ?
C45A C43A H43A 106.4 . . ?
C45A C43A C44A 112.4(9) . . ?
C44A C43A C42 113.7(9) . . ?
C44A C43A H43A 106.4 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C43B H43B 111.7 . . ?
C42 C43B C44B 102(2) . . ?
C42 C43B C45B 109(2) . . ?
C44B C43B H43B 111.7 . . ?
C45B C43B H43B 111.7 . . ?
C45B C43B C44B 111(2) . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.717
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 237 59 ' '
2 0.283 0.361 0.765 7 0 ' '
3 0.717 0.639 0.235 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# start Validation Reply Form
_vrf_PLAT910_ss711-253k          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 44 Note
RESPONSE: The minimum 2theta used to collect data was 6.588 degrees.
;
_vrf_PLAT934_ss711-253k          
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 10 Check
RESPONSE: No obvious reason to omit these reflections. So left as is.
I/sigma > 10: h k l [Error/esd]
-2   1   6     [13.94]  
1  -2   3      [12.74]
1   2   5      [11.72] 
3 -12   6      [11.08]
0  -1   4      [10.99]
-3  -6   6     [10.57]
6   9   3      [10.19] 
0  -2   4       [9.95] 
2   0   4      [9.88]
0   3   9       [9.82]
;
_vrf_PLAT990_ss711-253k          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: SQUEEZE in PLATON is applied
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane'
####################################################################### 
# 
# 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_ss300-1
_database_code_depnum_ccdc_archive 'CCDC 2061249'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'diiron(II) helicate of ditopic 4-N-Me-imidazole-triazole ligand'
_chemical_name_systematic        
'Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(1-methyl-1H-imidazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene'
_chemical_formula_moiety         
'C78 H96 Fe2 N30, C4 H10 O, 6(C2 H3 N), 4(B F4)'
_chemical_formula_sum            'C94 H124 B4 F16 Fe2 N36 O'
_chemical_formula_weight         2233.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCHNBFO
_chemical_oxdiff_usercomment     L756
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7970(4)
_cell_length_b                   18.8632(5)
_cell_length_c                   19.2290(3)
_cell_angle_alpha                66.217(2)
_cell_angle_beta                 73.980(2)
_cell_angle_gamma                74.493(2)
_cell_volume                     5587.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25100
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.9860
_cell_measurement_theta_min      3.9910
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49438
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.467
_diffrn_reflns_theta_min         4.001
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -128.00-100.00   1.00    2.50    --  -41.79 178.00 150.00   28
  2  ω   -118.00 -10.00   1.00    2.50    --  -41.79 -77.00-180.00  108
  3  ω   -101.00 -18.00   1.00    2.50    --  -41.79 -57.00  30.00   83
  4  ω     -7.00  29.00   1.00    2.50    --  -41.79  57.00 -60.00   36
  5  ω    -68.00 -33.00   1.00    2.50    --  -41.79  57.00-180.00   35
  6  ω    -96.00 -34.00   1.00    2.50    --  -41.79 178.00 150.00   62
  7  ω     60.00 131.00   1.00    2.50    --   41.79 178.00  60.00   71
  8  ω     90.00 117.00   1.00    5.00    --  112.00-125.00 120.00   27
  9  ω     42.00 141.00   1.00    5.00    --  112.00 -61.00   0.00   99
 10  ω     40.00 138.00   1.00    5.00    --  112.00 -77.00 150.00   98
 11  ω     76.00 118.00   1.00    5.00    --  112.00-125.00-180.00   42
 12  ω    140.00 176.00   1.00    5.00    --  112.00  77.00   0.00   36
 13  ω     42.00  68.00   1.00    5.00    --  112.00-125.00-180.00   26
 14  ω     36.00 140.00   1.00    5.00    --  112.00 -30.00 -30.00  104
 15  ω     39.00 118.00   1.00    5.00    --  112.00-125.00 -30.00   79
 16  ω    146.00 174.00   1.00    5.00    --  112.00 125.00  90.00   28
 17  ω    145.00 178.00   1.00    5.00    --  112.00  45.00 -30.00   33
 18  ω    102.00 130.00   1.00    5.00    --  112.00 125.00  90.00   28
 19  ω     41.00  90.00   1.00    5.00    --  112.00 -45.00 150.00   49
 20  ω     88.00 167.00   1.00    5.00    --  112.00  61.00 150.00   79
 21  ω     93.00 118.00   1.00    5.00    --  112.00-125.00-120.00   25
 22  ω     89.00 116.00   1.00    5.00    --  112.00  45.00 -30.00   27
 23  ω     31.00  93.00   1.00    5.00    --  112.00 -95.00   0.00   62
 24  ω     93.00 118.00   1.00    5.00    --  112.00-125.00  60.00   25
 25  ω     44.00  75.00   1.00    5.00    --  112.00-125.00 -60.00   31
 26  ω     53.00 178.00   1.00    5.00    --  112.00   0.00 120.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0508628000
_diffrn_orient_matrix_UB_12      -0.0827162000
_diffrn_orient_matrix_UB_13      0.0126396000
_diffrn_orient_matrix_UB_21      -0.0753942000
_diffrn_orient_matrix_UB_22      -0.0343550000
_diffrn_orient_matrix_UB_23      0.0175125000
_diffrn_orient_matrix_UB_31      0.0101575000
_diffrn_orient_matrix_UB_32      0.0142177000
_diffrn_orient_matrix_UB_33      -0.0865339000
_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                21296
_reflns_number_total             22943
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.941
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1404
_refine_ls_number_reflns         22943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.063
_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)+(0.1205P)²+9.5459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C19(H19), C33(H33), C45(H45), C59(H59), C71(H71)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C18(H18a,H18b), C32(H32a,H32b), C44(H44a,H44b), C58(H58a,H58b),
 C70(H70a,H70b), C112(H11d,H11e), C113(H11f,H11g)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C24(H24), C26(H26),
 C27(H27), C29(H29), C38(H38), C39(H39), C40(H40), C41(H41), C50(H50), C52(H52),
  C53(H53), C55(H55), C64(H64), C65(H65), C66(H66), C67(H67), C76(H76), C78(H78)
2.d Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C25(H25a,H25b,H25c),
 C28(H28a,H28b,H28c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C46(H46a,H46b,
 H46c), C47(H47a,H47b,H47c), C51(H51a,H51b,H51c), C54(H54a,H54b,H54c), C60(H60a,
 H60b,H60c), C61(H61a,H61b,H61c), C72(H72a,H72b,H72c), C73(H73a,H73b,H73c),
 C77(H77a,H77b,H77c), C111(H11a,H11b,H11c), C114(H11h,H11i,H11j), C102(H10a,
 H10b,H10c), C202(H20d,H20e,H20f), C302(H30a,H30b,H30c), C402(H40a,H40b,H40c),
 C502(H50a,H50b,H50c), C602(H60d,H60e,H60f), C21(H21a,H21b,H21c), C20(H20a,H20b,
 H20c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.30183(3) 0.29236(3) 0.53807(3) 0.01765(12) Uani 1 1 d . . . . .
Fe2 Fe 0.30728(3) 0.77970(3) 0.03400(3) 0.01866(12) Uani 1 1 d . . . . .
N1 N 0.25409(14) 0.30868(15) 0.63914(14) 0.0213(5) Uani 1 1 d . . . . .
N2 N 0.19444(17) 0.31966(18) 0.75158(15) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.34008(14) 0.38867(14) 0.51723(14) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.38401(14) 0.43710(15) 0.45367(14) 0.0195(5) Uani 1 1 d . . . . .
N5 N 0.32571(15) 0.49742(15) 0.53855(14) 0.0209(5) Uani 1 1 d . . . . .
N6 N 0.35936(15) 0.72243(15) 0.19091(14) 0.0211(5) Uani 1 1 d . . . . .
N7 N 0.48685(15) 0.73148(15) 0.14363(14) 0.0220(5) Uani 1 1 d . . . . .
N8 N 0.37068(15) 0.75798(14) 0.11182(14) 0.0206(5) Uani 1 1 d . . . . .
N9 N 0.40690(15) 0.81437(15) -0.03587(14) 0.0218(5) Uani 1 1 d . . . . .
N10 N 0.51246(18) 0.85215(17) -0.12229(15) 0.0288(6) Uani 1 1 d . . . . .
N11 N 0.24519(14) 0.20694(15) 0.55488(14) 0.0211(5) Uani 1 1 d . . . . .
N12 N 0.19964(16) 0.10409(16) 0.56682(16) 0.0273(6) Uani 1 1 d . . . . .
N13 N 0.20929(14) 0.35600(15) 0.49167(14) 0.0201(5) Uani 1 1 d . . . . .
N14 N 0.18517(14) 0.43513(15) 0.45572(14) 0.0204(5) Uani 1 1 d . . . . .
N15 N 0.10957(14) 0.36828(15) 0.43939(14) 0.0216(5) Uani 1 1 d . . . . .
N16 N 0.18762(15) 0.68394(15) 0.16494(14) 0.0223(5) Uani 1 1 d . . . . .
N17 N 0.11645(15) 0.78254(15) 0.20366(15) 0.0232(5) Uani 1 1 d . . . . .
N18 N 0.21372(15) 0.75290(15) 0.11583(14) 0.0217(5) Uani 1 1 d . . . . .
N19 N 0.25428(15) 0.88740(15) 0.03387(14) 0.0221(5) Uani 1 1 d . . . . .
N20 N 0.20682(17) 1.00937(16) 0.02918(17) 0.0286(6) Uani 1 1 d . . . . .
N21 N 0.40051(14) 0.21928(15) 0.57072(14) 0.0199(5) Uani 1 1 d . . . . .
N22 N 0.50646(16) 0.14225(16) 0.61645(15) 0.0252(5) Uani 1 1 d . . . . .
N23 N 0.36323(14) 0.29041(14) 0.43671(14) 0.0193(5) Uani 1 1 d . . . . .
N24 N 0.35092(15) 0.32978(15) 0.36205(14) 0.0209(5) Uani 1 1 d . . . . .
N25 N 0.47832(15) 0.27454(15) 0.36113(14) 0.0210(5) Uani 1 1 d . . . . .
N26 N 0.38178(15) 0.60313(15) 0.08997(14) 0.0228(5) Uani 1 1 d . . . . .
N27 N 0.32207(17) 0.56803(16) 0.02414(15) 0.0257(5) Uani 1 1 d . . . . .
N28 N 0.34067(15) 0.66949(15) 0.04158(14) 0.0216(5) Uani 1 1 d . . . . .
N29 N 0.25894(15) 0.78321(15) -0.04997(15) 0.0232(5) Uani 1 1 d . . . . .
N30 N 0.20545(17) 0.79850(17) -0.14628(16) 0.0290(6) Uani 1 1 d . . . . .
C1 C 0.26235(19) 0.96192(18) -0.00396(19) 0.0253(6) Uani 1 1 d . . . . .
H1 H 0.301075 0.979281 -0.047526 0.030 Uiso 1 1 calc R . . . .
C2 C 0.1967(2) 1.0955(2) 0.0043(2) 0.0385(8) Uani 1 1 d . . . . .
H2A H 0.221102 1.108562 0.035232 0.058 Uiso 1 1 calc GR . . . .
H2B H 0.141051 1.117501 0.010746 0.058 Uiso 1 1 calc GR . . . .
H2C H 0.221198 1.116486 -0.049141 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.1605(2) 0.9635(2) 0.09180(19) 0.0281(6) Uani 1 1 d . . . . .
H3 H 0.117862 0.980245 0.125652 0.034 Uiso 1 1 calc R . . . .
C4 C 0.18991(18) 0.88788(18) 0.09432(17) 0.0226(6) Uani 1 1 d . . . . .
C5 C 0.17163(18) 0.81045(18) 0.13929(17) 0.0218(6) Uani 1 1 d . . . . .
C6 C 0.0717(2) 0.8235(2) 0.25704(19) 0.0286(7) Uani 1 1 d . . . . .
H6A H 0.018746 0.810784 0.276313 0.034 Uiso 1 1 calc R . . . .
H6B H 0.066702 0.879874 0.229434 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1125(2) 0.8005(2) 0.3253(2) 0.0375(8) Uani 1 1 d . . . . .
H7 H 0.119688 0.743039 0.350320 0.045 Uiso 1 1 calc R . . . .
C8 C 0.1934(3) 0.8234(3) 0.3015(3) 0.0452(9) Uani 1 1 d . . . . .
H8A H 0.227361 0.798124 0.266692 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.216114 0.807270 0.346620 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.188292 0.879496 0.276166 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.0577(3) 0.8357(3) 0.3836(2) 0.0505(11) Uani 1 1 d . . . . .
H9A H 0.050594 0.892121 0.361005 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.080574 0.817890 0.428819 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.007096 0.819534 0.397886 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.12929(17) 0.70284(18) 0.21752(17) 0.0227(6) Uani 1 1 d . . . . .
C11 C 0.08315(18) 0.64630(19) 0.28065(17) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.12339(17) 0.57278(19) 0.32163(17) 0.0227(6) Uani 1 1 d . . . . .
H12 H 0.178525 0.561025 0.309779 0.027 Uiso 1 1 calc R . . . .
C13 C 0.00023(18) 0.66343(19) 0.29844(19) 0.0273(6) Uani 1 1 d . . . . .
H13 H -0.026828 0.711743 0.270441 0.033 Uiso 1 1 calc R . . . .
C14 C -0.04174(18) 0.6085(2) 0.35778(19) 0.0285(7) Uani 1 1 d . . . . .
H14 H -0.096807 0.620562 0.370321 0.034 Uiso 1 1 calc R . . . .
C15 C -0.00185(18) 0.53556(19) 0.39849(18) 0.0249(6) Uani 1 1 d . . . . .
H15 H -0.030225 0.498786 0.438075 0.030 Uiso 1 1 calc R . . . .
C16 C 0.08104(17) 0.51728(18) 0.38005(17) 0.0221(6) Uani 1 1 d . . . . .
C17 C 0.12517(17) 0.44135(18) 0.42423(17) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.05967(19) 0.3499(2) 0.40139(19) 0.0266(6) Uani 1 1 d . . . . .
H18A H 0.007810 0.383238 0.404387 0.032 Uiso 1 1 calc R . . . .
H18B H 0.052365 0.295554 0.428493 0.032 Uiso 1 1 calc R . . . .
C19 C 0.0972(2) 0.3623(2) 0.3167(2) 0.0358(8) Uani 1 1 d . . . . .
H19 H 0.107138 0.416440 0.291240 0.043 Uiso 1 1 calc R . . . .
C22 C 0.16452(17) 0.31660(18) 0.48144(16) 0.0205(6) Uani 1 1 d . . . . .
C23 C 0.18185(17) 0.23210(18) 0.51608(17) 0.0215(6) Uani 1 1 d . . . . .
C24 C 0.15409(19) 0.16868(19) 0.52267(19) 0.0263(6) Uani 1 1 d . . . . .
H24 H 0.112757 0.169058 0.501590 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1900(2) 0.0227(2) 0.5897(3) 0.0390(8) Uani 1 1 d . . . . .
H25A H 0.135415 0.018242 0.612257 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.222755 -0.011173 0.626898 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.205600 0.007594 0.544981 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.25351(18) 0.12905(18) 0.58521(18) 0.0240(6) Uani 1 1 d . . . . .
H26 H 0.291177 0.096180 0.614981 0.029 Uiso 1 1 calc R . . . .
C27 C 0.43501(19) 0.84778(18) -0.11033(18) 0.0247(6) Uani 1 1 d . . . . .
H27 H 0.405594 0.865829 -0.149238 0.030 Uiso 1 1 calc R . . . .
C28 C 0.5644(2) 0.8814(3) -0.1976(2) 0.0419(9) Uani 1 1 d . . . . .
H28A H 0.598777 0.910873 -0.194249 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.532588 0.914738 -0.235793 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.595722 0.837697 -0.212068 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.5354(2) 0.8202(2) -0.05148(18) 0.0283(7) Uani 1 1 d . . . . .
H29 H 0.585320 0.815315 -0.041944 0.034 Uiso 1 1 calc R . . . .
C30 C 0.46994(18) 0.79727(18) 0.00142(17) 0.0225(6) Uani 1 1 d . . . . .
C31 C 0.44674(18) 0.76239(17) 0.08468(17) 0.0211(6) Uani 1 1 d . . . . .
C32 C 0.57423(18) 0.7136(2) 0.13511(18) 0.0260(6) Uani 1 1 d . . . . .
H32A H 0.587862 0.698261 0.185314 0.031 Uiso 1 1 calc R . . . .
H32B H 0.595550 0.760938 0.101168 0.031 Uiso 1 1 calc R . . . .
C33 C 0.6134(2) 0.6475(2) 0.1020(2) 0.0350(8) Uani 1 1 d . . . . .
H33 H 0.603933 0.665466 0.049268 0.042 Uiso 1 1 calc R . . . .
C34 C 0.5797(3) 0.5731(2) 0.1500(3) 0.0460(10) Uani 1 1 d . . . . .
H34A H 0.584637 0.557390 0.202849 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.608269 0.532107 0.130272 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.524597 0.582675 0.147281 0.069 Uiso 1 1 calc GR . . . .
C35 C 0.7033(2) 0.6329(3) 0.0986(3) 0.0467(10) Uani 1 1 d . . . . .
H35A H 0.723046 0.681167 0.068530 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.729437 0.594253 0.075118 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.713457 0.614168 0.150158 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.42987(18) 0.70684(17) 0.20873(17) 0.0205(6) Uani 1 1 d . . . . .
C37 C 0.44290(18) 0.66847(18) 0.28937(17) 0.0219(6) Uani 1 1 d . . . . .
C38 C 0.40616(17) 0.60451(18) 0.33803(17) 0.0214(6) Uani 1 1 d . . . . .
H38 H 0.377170 0.584648 0.318754 0.026 Uiso 1 1 calc R . . . .
C39 C 0.48674(19) 0.69798(18) 0.31823(18) 0.0243(6) Uani 1 1 d . . . . .
H39 H 0.511204 0.740864 0.285737 0.029 Uiso 1 1 calc R . . . .
C40 C 0.49384(19) 0.66305(19) 0.39588(18) 0.0246(6) Uani 1 1 d . . . . .
H40 H 0.523510 0.682454 0.414916 0.030 Uiso 1 1 calc R . . . .
C41 C 0.45708(18) 0.59989(18) 0.44461(17) 0.0225(6) Uani 1 1 d . . . . .
H41 H 0.461686 0.577151 0.496423 0.027 Uiso 1 1 calc R . . . .
C42 C 0.41285(17) 0.56996(17) 0.41620(17) 0.0205(6) Uani 1 1 d . . . . .
C43 C 0.37424(17) 0.50224(18) 0.46747(16) 0.0200(5) Uani 1 1 d . . . . .
C44 C 0.28521(19) 0.56309(19) 0.56567(18) 0.0261(6) Uani 1 1 d . . . . .
H44A H 0.315437 0.605603 0.540160 0.031 Uiso 1 1 calc R . . . .
H44B H 0.282925 0.545709 0.620945 0.031 Uiso 1 1 calc R . . . .
C45 C 0.1988(3) 0.5942(2) 0.5486(2) 0.0410(9) Uani 1 1 d . . . . .
H45 H 0.166683 0.553699 0.582128 0.049 Uiso 1 1 calc R . . . .
C46 C 0.1642(3) 0.6675(3) 0.5709(3) 0.0445(9) Uani 1 1 d . . . . .
H46A H 0.157925 0.652764 0.625887 0.067 Uiso 1 1 calc GR . . . .
H46B H 0.113511 0.690853 0.555861 0.067 Uiso 1 1 calc GR . . . .
H46C H 0.199653 0.704824 0.544944 0.067 Uiso 1 1 calc GR . . . .
C47 C 0.1951(3) 0.6113(3) 0.4660(3) 0.0469(10) Uani 1 1 d . . . . .
H47A H 0.225552 0.651553 0.432083 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.140851 0.628886 0.459358 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.216550 0.564288 0.453957 0.070 Uiso 1 1 calc GR . . . .
C48 C 0.30630(16) 0.42504(17) 0.56660(16) 0.0192(5) Uani 1 1 d . . . . .
C49 C 0.25928(17) 0.38123(18) 0.63824(17) 0.0209(6) Uani 1 1 d . . . . .
C50 C 0.2219(2) 0.3889(2) 0.70790(19) 0.0284(7) Uani 1 1 d . . . . .
H50 H 0.216302 0.431768 0.722456 0.034 Uiso 1 1 calc R . . . .
C51 C 0.1532(3) 0.2986(3) 0.8329(2) 0.0489(11) Uani 1 1 d . . . . .
H51A H 0.125151 0.256709 0.845699 0.073 Uiso 1 1 calc GR . . . .
H51B H 0.116247 0.343662 0.840232 0.073 Uiso 1 1 calc GR . . . .
H51C H 0.191383 0.281763 0.865765 0.073 Uiso 1 1 calc GR . . . .
C52 C 0.21475(18) 0.27368(19) 0.70882(18) 0.0260(6) Uani 1 1 d . . . . .
H52 H 0.202626 0.223613 0.726120 0.031 Uiso 1 1 calc R . . . .
C53 C 0.22408(19) 0.83469(19) -0.10737(18) 0.0269(6) Uani 1 1 d . . . . .
H53 H 0.213741 0.888882 -0.119351 0.032 Uiso 1 1 calc R . . . .
C54 C 0.1707(2) 0.8375(2) -0.2165(2) 0.0381(8) Uani 1 1 d . . . . .
H54A H 0.138264 0.886988 -0.216074 0.057 Uiso 1 1 calc GR . . . .
H54B H 0.138665 0.804565 -0.217943 0.057 Uiso 1 1 calc GR . . . .
H54C H 0.212460 0.846235 -0.261432 0.057 Uiso 1 1 calc GR . . . .
C55 C 0.2294(2) 0.7191(2) -0.11257(19) 0.0292(7) Uani 1 1 d . . . . .
H55 H 0.224203 0.679588 -0.127178 0.035 Uiso 1 1 calc R . . . .
C56 C 0.26265(19) 0.71041(19) -0.05296(18) 0.0248(6) Uani 1 1 d . . . . .
C57 C 0.30596(19) 0.64749(18) 0.00277(17) 0.0238(6) Uani 1 1 d . . . . .
C58 C 0.2771(2) 0.5207(2) 0.01032(19) 0.0308(7) Uani 1 1 d . . . . .
H58A H 0.301745 0.465663 0.028569 0.037 Uiso 1 1 calc R . . . .
H58B H 0.279301 0.537262 -0.044852 0.037 Uiso 1 1 calc R . . . .
C59 C 0.1892(2) 0.5299(2) 0.0522(2) 0.0383(8) Uani 1 1 d . . . . .
H59 H 0.164046 0.584995 0.030128 0.046 Uiso 1 1 calc R . . . .
C60 C 0.1820(3) 0.5094(3) 0.1386(2) 0.0470(10) Uani 1 1 d . . . . .
H60A H 0.211421 0.457548 0.160206 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.127081 0.510762 0.163417 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.202829 0.546826 0.146648 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.1458(3) 0.4784(3) 0.0378(3) 0.0480(10) Uani 1 1 d . . . . .
H61A H 0.148079 0.494410 -0.016791 0.072 Uiso 1 1 calc GR . . . .
H61B H 0.091361 0.484205 0.063805 0.072 Uiso 1 1 calc GR . . . .
H61C H 0.170892 0.424275 0.057324 0.072 Uiso 1 1 calc GR . . . .
C62 C 0.36947(19) 0.54357(18) 0.07823(17) 0.0241(6) Uani 1 1 d . . . . .
C63 C 0.4052(2) 0.46107(18) 0.11580(18) 0.0255(6) Uani 1 1 d . . . . .
C64 C 0.39790(19) 0.42921(19) 0.19656(18) 0.0247(6) Uani 1 1 d . . . . .
H64 H 0.368704 0.459571 0.226261 0.030 Uiso 1 1 calc R . . . .
C65 C 0.4498(2) 0.41577(19) 0.07168(18) 0.0288(7) Uani 1 1 d . . . . .
H65 H 0.454875 0.436756 0.018115 0.035 Uiso 1 1 calc R . . . .
C66 C 0.4870(2) 0.3391(2) 0.10730(19) 0.0298(7) Uani 1 1 d . . . . .
H66 H 0.517367 0.309245 0.077484 0.036 Uiso 1 1 calc R . . . .
C67 C 0.4787(2) 0.30701(19) 0.18786(18) 0.0268(6) Uani 1 1 d . . . . .
H67 H 0.502857 0.255531 0.211804 0.032 Uiso 1 1 calc R . . . .
C68 C 0.43411(18) 0.35251(18) 0.23221(17) 0.0234(6) Uani 1 1 d . . . . .
C69 C 0.42113(18) 0.31951(17) 0.31766(17) 0.0213(6) Uani 1 1 d . . . . .
C70 C 0.56559(18) 0.26009(19) 0.33825(18) 0.0251(6) Uani 1 1 d . . . . .
H70A H 0.579888 0.270612 0.282990 0.030 Uiso 1 1 calc R . . . .
H70B H 0.585977 0.205080 0.364555 0.030 Uiso 1 1 calc R . . . .
C71 C 0.6046(2) 0.3113(2) 0.3576(2) 0.0327(7) Uani 1 1 d . . . . .
H71 H 0.589489 0.300701 0.413398 0.039 Uiso 1 1 calc R . . . .
C72 C 0.5776(3) 0.3979(2) 0.3152(3) 0.0456(9) Uani 1 1 d . . . . .
H72A H 0.583494 0.407511 0.261201 0.068 Uiso 1 1 calc GR . . . .
H72B H 0.609335 0.428110 0.321455 0.068 Uiso 1 1 calc GR . . . .
H72C H 0.522825 0.413158 0.336149 0.068 Uiso 1 1 calc GR . . . .
C73 C 0.6950(2) 0.2867(3) 0.3370(3) 0.0473(10) Uani 1 1 d . . . . .
H73A H 0.710324 0.232487 0.367740 0.071 Uiso 1 1 calc GR . . . .
H73B H 0.720993 0.318930 0.347364 0.071 Uiso 1 1 calc GR . . . .
H73C H 0.710192 0.293303 0.283147 0.071 Uiso 1 1 calc GR . . . .
C74 C 0.43888(17) 0.25796(17) 0.43549(17) 0.0198(5) Uani 1 1 d . . . . .
C75 C 0.46278(17) 0.21435(17) 0.50934(17) 0.0208(6) Uani 1 1 d . . . . .
C76 C 0.52889(19) 0.16684(19) 0.53749(18) 0.0253(6) Uani 1 1 d . . . . .
H76 H 0.578531 0.153984 0.508994 0.030 Uiso 1 1 calc R . . . .
C77 C 0.5580(2) 0.0901(2) 0.6719(2) 0.0378(8) Uani 1 1 d . . . . .
H77A H 0.585017 0.045055 0.657896 0.057 Uiso 1 1 calc GR . . . .
H77B H 0.526271 0.073206 0.722965 0.057 Uiso 1 1 calc GR . . . .
H77C H 0.596244 0.118038 0.671129 0.057 Uiso 1 1 calc GR . . . .
C78 C 0.42953(18) 0.17435(18) 0.63426(17) 0.0227(6) Uani 1 1 d . . . . .
H78 H 0.400758 0.166036 0.684405 0.027 Uiso 1 1 calc R . . . .
C111 C 0.0322(3) 0.7933(4) 0.0391(3) 0.0737(18) Uani 1 1 d . . . . .
H11A H 0.075059 0.797531 -0.004681 0.111 Uiso 1 1 calc GR . . . .
H11B H -0.009519 0.774990 0.031826 0.111 Uiso 1 1 calc GR . . . .
H11C H 0.051023 0.756621 0.085185 0.111 Uiso 1 1 calc GR . . . .
C112 C -0.0015(3) 0.8781(4) 0.0475(3) 0.0674(15) Uani 1 1 d . . . . .
H11D H 0.041677 0.900787 0.046965 0.081 Uiso 1 1 calc R . . . .
H11E H -0.027835 0.913561 0.004864 0.081 Uiso 1 1 calc R . . . .
C113 C -0.0875(4) 0.9396(4) 0.1321(4) 0.0724(16) Uani 1 1 d . . . . .
H11F H -0.110757 0.977881 0.088402 0.087 Uiso 1 1 calc R . . . .
H11G H -0.044680 0.959631 0.136286 0.087 Uiso 1 1 calc R . . . .
C114 C -0.1483(4) 0.9270(4) 0.2040(4) 0.0781(17) Uani 1 1 d . . . . .
H11H H -0.197487 0.925238 0.193754 0.117 Uiso 1 1 calc GR . . . .
H11I H -0.156001 0.969441 0.222154 0.117 Uiso 1 1 calc GR . . . .
H11J H -0.130986 0.878147 0.242804 0.117 Uiso 1 1 calc GR . . . .
O111 O -0.0574(2) 0.8663(2) 0.1206(2) 0.0691(10) Uani 1 1 d . . . . .
N101 N 0.2983(3) 0.1047(4) 0.3721(3) 0.0837(15) Uani 1 1 d . . . . .
N201 N -0.1245(3) 0.7271(3) 0.9845(3) 0.0662(12) Uani 1 1 d . . . . .
N301 N 0.2638(3) 0.8828(4) 0.4690(3) 0.0791(15) Uani 1 1 d . . . . .
N401 N 0.0250(2) 1.1460(3) 0.4368(2) 0.0551(10) Uani 1 1 d . . . . .
N501 N 0.2868(4) 1.2869(4) 0.1058(3) 0.0910(18) Uani 1 1 d . . . . .
N601 N 0.3137(4) 0.9978(6) 0.1932(6) 0.132(3) Uani 1 1 d . . . . .
C101 C 0.3482(3) 0.0887(3) 0.4043(3) 0.0525(11) Uani 1 1 d . . . . .
C102 C 0.4138(4) 0.0665(3) 0.4452(3) 0.0623(13) Uani 1 1 d . . . . .
H10A H 0.459784 0.085586 0.409218 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.425795 0.010193 0.468360 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.398964 0.089083 0.484767 0.093 Uiso 1 1 calc GR . . . .
C201 C -0.0671(3) 0.7021(3) 0.9520(3) 0.0523(11) Uani 1 1 d . . . . .
C202 C 0.0054(4) 0.6702(4) 0.9101(4) 0.0781(17) Uani 1 1 d . . . . .
H20D H 0.008656 0.698985 0.855536 0.117 Uiso 1 1 calc GR . . . .
H20E H 0.005912 0.615784 0.920740 0.117 Uiso 1 1 calc GR . . . .
H20F H 0.050070 0.674567 0.926000 0.117 Uiso 1 1 calc GR . . . .
C301 C 0.2236(3) 0.9309(3) 0.4295(3) 0.0579(12) Uani 1 1 d . . . . .
C302 C 0.1711(5) 0.9918(4) 0.3814(4) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.194070 1.000282 0.327927 0.128 Uiso 1 1 calc GR . . . .
H30B H 0.163669 1.039766 0.390776 0.128 Uiso 1 1 calc GR . . . .
H30C H 0.120705 0.975814 0.393709 0.128 Uiso 1 1 calc GR . . . .
C401 C -0.0269(2) 1.1548(2) 0.4082(2) 0.0394(8) Uani 1 1 d . . . . .
C402 C -0.0942(3) 1.1662(3) 0.3729(2) 0.0415(9) Uani 1 1 d . . . . .
H40A H -0.100973 1.218137 0.334615 0.062 Uiso 1 1 calc GR . . . .
H40B H -0.141527 1.159975 0.412149 0.062 Uiso 1 1 calc GR . . . .
H40C H -0.084472 1.127921 0.348931 0.062 Uiso 1 1 calc GR . . . .
C501 C 0.2480(3) 1.2384(4) 0.1419(3) 0.0669(14) Uani 1 1 d . . . . .
C502 C 0.2003(5) 1.1790(4) 0.1924(5) 0.094(2) Uani 1 1 d . . . . .
H50A H 0.216089 1.134519 0.175910 0.140 Uiso 1 1 calc GR . . . .
H50B H 0.145276 1.200456 0.190228 0.140 Uiso 1 1 calc GR . . . .
H50C H 0.207879 1.162538 0.244549 0.140 Uiso 1 1 calc GR . . . .
C601 C 0.3570(5) 0.9763(4) 0.1459(6) 0.084(2) Uani 1 1 d . . . . .
C602 C 0.4082(7) 0.9530(5) 0.0886(6) 0.122(4) Uani 1 1 d . . . . .
H60D H 0.427375 0.997876 0.047570 0.183 Uiso 1 1 calc GR . . . .
H60E H 0.381058 0.929713 0.068755 0.183 Uiso 1 1 calc GR . . . .
H60F H 0.452159 0.915139 0.108976 0.183 Uiso 1 1 calc GR . . . .
B1 B 0.3893(3) 1.1049(3) -0.1452(3) 0.0382(9) Uani 1 1 d . . . . .
B2 B 0.0274(3) 1.0680(4) 0.2239(3) 0.0520(13) Uani 1 1 d . . . . .
B3 B 0.1697(3) 0.5744(3) 0.7999(3) 0.0388(9) Uani 1 1 d . . . . .
B4 B 0.3831(3) -0.0613(2) 0.6804(2) 0.0334(8) Uani 1 1 d . . . . .
F1 F 0.4117(2) 1.02816(16) -0.14220(19) 0.0677(9) Uani 1 1 d . . . . .
F2 F 0.45024(16) 1.14590(14) -0.19277(13) 0.0477(6) Uani 1 1 d . . . . .
F3 F 0.32137(19) 1.1384(2) -0.17428(19) 0.0793(10) Uani 1 1 d . . . . .
F4 F 0.37750(16) 1.10633(16) -0.07134(13) 0.0505(6) Uani 1 1 d . . . . .
F5 F 0.10438(17) 1.0300(2) 0.2268(2) 0.0728(10) Uani 1 1 d . . . . .
F6 F -0.0242(2) 1.03257(19) 0.2885(2) 0.0815(10) Uani 1 1 d . . . . .
F7 F 0.0194(2) 1.1459(2) 0.2179(2) 0.0787(10) Uani 1 1 d . . . . .
F8 F 0.0078(2) 1.0723(3) 0.1572(2) 0.0985(15) Uani 1 1 d . . . . .
F9 F 0.2143(2) 0.54301(16) 0.74470(15) 0.0576(7) Uani 1 1 d . . . . .
F10 F 0.13396(16) 0.65200(16) 0.76466(15) 0.0535(6) Uani 1 1 d . . . . .
F11 F 0.21920(17) 0.57444(15) 0.84434(14) 0.0498(6) Uani 1 1 d . . . . .
F12 F 0.11210(19) 0.52923(19) 0.84636(18) 0.0680(8) Uani 1 1 d . . . . .
F13 F 0.36878(17) -0.06851(15) 0.61612(15) 0.0522(6) Uani 1 1 d . . . . .
F14 F 0.41073(16) 0.00781(14) 0.65691(17) 0.0527(6) Uani 1 1 d . . . . .
F15 F 0.31433(19) -0.0604(2) 0.73368(19) 0.0721(9) Uani 1 1 d . . . . .
F16 F 0.44099(17) -0.12397(14) 0.71127(15) 0.0509(6) Uani 1 1 d . . . . .
C21 C 0.1763(3) 0.3071(3) 0.3091(2) 0.0450(9) Uani 1 1 d . . . . .
H21A H 0.212380 0.317167 0.331628 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.198034 0.315727 0.255387 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.168309 0.253539 0.335613 0.068 Uiso 1 1 calc GR . . . .
C20 C 0.0389(3) 0.3528(3) 0.2769(2) 0.0526(11) Uani 1 1 d . . . . .
H20A H 0.028953 0.299789 0.300190 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.061227 0.364038 0.222845 0.079 Uiso 1 1 calc GR . . . .
H20C H -0.010124 0.388665 0.282581 0.079 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.006(3) . ?
Fe1 N3 1.962(2) . ?
Fe1 N11 1.996(3) . ?
Fe1 N13 1.959(3) . ?
Fe1 N21 1.999(3) . ?
Fe1 N23 1.964(3) . ?
Fe2 N8 1.967(3) . ?
Fe2 N9 1.993(3) . ?
Fe2 N18 1.966(3) . ?
Fe2 N19 1.997(3) . ?
Fe2 N28 1.959(3) . ?
Fe2 N29 2.000(3) . ?
N1 C49 1.389(4) . ?
N1 C52 1.318(4) . ?
N2 C50 1.372(4) . ?
N2 C51 1.470(4) . ?
N2 C52 1.343(5) . ?
N3 N4 1.376(3) . ?
N3 C48 1.313(4) . ?
N4 C43 1.317(4) . ?
N5 C43 1.383(4) . ?
N5 C44 1.470(4) . ?
N5 C48 1.353(4) . ?
N6 N8 1.372(3) . ?
N6 C36 1.318(4) . ?
N7 C31 1.351(4) . ?
N7 C32 1.477(4) . ?
N7 C36 1.376(4) . ?
N8 C31 1.322(4) . ?
N9 C27 1.320(4) . ?
N9 C30 1.393(4) . ?
N10 C27 1.353(4) . ?
N10 C28 1.464(4) . ?
N10 C29 1.377(4) . ?
N11 C23 1.395(4) . ?
N11 C26 1.327(4) . ?
N12 C24 1.371(4) . ?
N12 C25 1.460(4) . ?
N12 C26 1.352(4) . ?
N13 N14 1.371(3) . ?
N13 C22 1.322(4) . ?
N14 C17 1.324(4) . ?
N15 C17 1.378(4) . ?
N15 C18 1.473(4) . ?
N15 C22 1.361(4) . ?
N16 N18 1.375(3) . ?
N16 C10 1.319(4) . ?
N17 C5 1.362(4) . ?
N17 C6 1.464(4) . ?
N17 C10 1.382(4) . ?
N18 C5 1.310(4) . ?
N19 C1 1.323(4) . ?
N19 C4 1.390(4) . ?
N20 C1 1.350(4) . ?
N20 C2 1.471(4) . ?
N20 C3 1.368(4) . ?
N21 C75 1.393(4) . ?
N21 C78 1.325(4) . ?
N22 C76 1.370(4) . ?
N22 C77 1.468(4) . ?
N22 C78 1.350(4) . ?
N23 N24 1.374(3) . ?
N23 C74 1.320(4) . ?
N24 C69 1.320(4) . ?
N25 C69 1.375(4) . ?
N25 C70 1.474(4) . ?
N25 C74 1.356(4) . ?
N26 N28 1.384(3) . ?
N26 C62 1.313(4) . ?
N27 C57 1.355(4) . ?
N27 C58 1.483(4) . ?
N27 C62 1.377(4) . ?
N28 C57 1.323(4) . ?
N29 C53 1.318(4) . ?
N29 C56 1.381(4) . ?
N30 C53 1.344(5) . ?
N30 C54 1.471(4) . ?
N30 C55 1.368(4) . ?
C1 H1 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 C5 1.438(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.528(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.510(6) . ?
C7 C9 1.518(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.469(4) . ?
C11 C12 1.399(4) . ?
C11 C13 1.398(4) . ?
C12 H12 0.9300 . ?
C12 C16 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(4) . ?
C16 C17 1.475(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.526(5) . ?
C19 H19 0.9800 . ?
C19 C21 1.521(6) . ?
C19 C20 1.530(5) . ?
C22 C23 1.440(4) . ?
C23 C24 1.360(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.356(4) . ?
C30 C31 1.448(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.541(5) . ?
C33 H33 0.9800 . ?
C33 C34 1.511(5) . ?
C33 C35 1.535(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.478(4) . ?
C37 C38 1.390(4) . ?
C37 C39 1.395(4) . ?
C38 H38 0.9300 . ?
C38 C42 1.402(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.400(4) . ?
C42 C43 1.468(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.568(5) . ?
C45 H45 0.9800 . ?
C45 C46 1.533(6) . ?
C45 C47 1.504(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.448(4) . ?
C49 C50 1.368(4) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.364(5) . ?
C56 C57 1.446(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.549(5) . ?
C59 H59 0.9800 . ?
C59 C60 1.522(6) . ?
C59 C61 1.534(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.472(4) . ?
C63 C64 1.403(4) . ?
C63 C65 1.389(5) . ?
C64 H64 0.9300 . ?
C64 C68 1.387(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.392(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.397(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.395(5) . ?
C68 C69 1.478(4) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.531(5) . ?
C71 H71 0.9800 . ?
C71 C72 1.512(6) . ?
C71 C73 1.535(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.441(4) . ?
C75 C76 1.370(4) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9300 . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C111 C112 1.609(10) . ?
C112 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 O111 1.453(7) . ?
C113 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C113 C114 1.480(9) . ?
C113 O111 1.426(8) . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
N101 C101 1.129(8) . ?
N201 C201 1.133(7) . ?
N301 C301 1.144(7) . ?
N401 C401 1.144(6) . ?
N501 C501 1.165(9) . ?
N601 C601 1.153(11) . ?
C101 C102 1.460(8) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C201 C202 1.442(8) . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C301 C302 1.448(8) . ?
C302 H30A 0.9600 . ?
C302 H30B 0.9600 . ?
C302 H30C 0.9600 . ?
C401 C402 1.461(6) . ?
C402 H40A 0.9600 . ?
C402 H40B 0.9600 . ?
C402 H40C 0.9600 . ?
C501 C502 1.448(10) . ?
C502 H50A 0.9600 . ?
C502 H50B 0.9600 . ?
C502 H50C 0.9600 . ?
C601 C602 1.364(13) . ?
C602 H60D 0.9600 . ?
C602 H60E 0.9600 . ?
C602 H60F 0.9600 . ?
B1 F1 1.377(5) . ?
B1 F2 1.394(5) . ?
B1 F3 1.361(6) . ?
B1 F4 1.387(5) . ?
B2 F5 1.371(6) . ?
B2 F6 1.363(7) . ?
B2 F7 1.398(7) . ?
B2 F8 1.386(6) . ?
B3 F9 1.377(5) . ?
B3 F10 1.395(5) . ?
B3 F11 1.387(5) . ?
B3 F12 1.387(5) . ?
B4 F13 1.393(5) . ?
B4 F14 1.375(5) . ?
B4 F15 1.364(5) . ?
B4 F16 1.389(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N1 80.07(10) . . ?
N3 Fe1 N11 169.98(10) . . ?
N3 Fe1 N21 95.16(10) . . ?
N3 Fe1 N23 88.92(10) . . ?
N11 Fe1 N1 98.14(10) . . ?
N11 Fe1 N21 94.84(10) . . ?
N13 Fe1 N1 93.17(10) . . ?
N13 Fe1 N3 89.96(10) . . ?
N13 Fe1 N11 80.27(10) . . ?
N13 Fe1 N21 169.80(11) . . ?
N13 Fe1 N23 90.76(10) . . ?
N21 Fe1 N1 96.39(10) . . ?
N23 Fe1 N1 168.29(10) . . ?
N23 Fe1 N11 93.39(10) . . ?
N23 Fe1 N21 80.54(10) . . ?
N8 Fe2 N9 80.38(10) . . ?
N8 Fe2 N19 95.09(10) . . ?
N8 Fe2 N29 168.11(11) . . ?
N9 Fe2 N19 94.26(10) . . ?
N9 Fe2 N29 95.25(10) . . ?
N18 Fe2 N8 90.74(10) . . ?
N18 Fe2 N9 169.33(11) . . ?
N18 Fe2 N19 80.57(11) . . ?
N18 Fe2 N29 94.59(11) . . ?
N19 Fe2 N29 96.26(11) . . ?
N28 Fe2 N8 89.10(11) . . ?
N28 Fe2 N9 95.40(10) . . ?
N28 Fe2 N18 90.32(11) . . ?
N28 Fe2 N19 170.00(11) . . ?
N28 Fe2 N29 80.26(11) . . ?
C49 N1 Fe1 113.92(19) . . ?
C52 N1 Fe1 140.7(2) . . ?
C52 N1 C49 105.3(3) . . ?
C50 N2 C51 125.1(3) . . ?
C52 N2 C50 108.6(3) . . ?
C52 N2 C51 126.3(3) . . ?
N4 N3 Fe1 133.80(19) . . ?
C48 N3 Fe1 115.76(19) . . ?
C48 N3 N4 109.0(2) . . ?
C43 N4 N3 105.5(2) . . ?
C43 N5 C44 126.9(3) . . ?
C48 N5 C43 104.0(2) . . ?
C48 N5 C44 126.6(2) . . ?
C36 N6 N8 105.8(2) . . ?
C31 N7 C32 125.3(3) . . ?
C31 N7 C36 104.3(2) . . ?
C36 N7 C32 129.2(3) . . ?
N6 N8 Fe2 134.1(2) . . ?
C31 N8 Fe2 115.6(2) . . ?
C31 N8 N6 108.6(2) . . ?
C27 N9 Fe2 139.6(2) . . ?
C27 N9 C30 105.7(3) . . ?
C30 N9 Fe2 114.62(19) . . ?
C27 N10 C28 126.1(3) . . ?
C27 N10 C29 108.1(3) . . ?
C29 N10 C28 125.7(3) . . ?
C23 N11 Fe1 114.21(19) . . ?
C26 N11 Fe1 139.7(2) . . ?
C26 N11 C23 105.5(2) . . ?
C24 N12 C25 124.9(3) . . ?
C26 N12 C24 108.4(3) . . ?
C26 N12 C25 126.7(3) . . ?
N14 N13 Fe1 134.08(19) . . ?
C22 N13 Fe1 115.7(2) . . ?
C22 N13 N14 109.3(2) . . ?
C17 N14 N13 105.7(2) . . ?
C17 N15 C18 126.8(3) . . ?
C22 N15 C17 104.6(2) . . ?
C22 N15 C18 126.8(3) . . ?
C10 N16 N18 105.8(2) . . ?
C5 N17 C6 126.0(3) . . ?
C5 N17 C10 104.1(3) . . ?
C10 N17 C6 127.6(3) . . ?
N16 N18 Fe2 134.8(2) . . ?
C5 N18 Fe2 115.0(2) . . ?
C5 N18 N16 109.1(2) . . ?
C1 N19 Fe2 140.4(2) . . ?
C1 N19 C4 105.6(3) . . ?
C4 N19 Fe2 113.8(2) . . ?
C1 N20 C2 127.1(3) . . ?
C1 N20 C3 108.2(3) . . ?
C3 N20 C2 124.6(3) . . ?
C75 N21 Fe1 114.02(19) . . ?
C78 N21 Fe1 140.4(2) . . ?
C78 N21 C75 105.4(2) . . ?
C76 N22 C77 125.4(3) . . ?
C78 N22 C76 108.5(3) . . ?
C78 N22 C77 126.1(3) . . ?
N24 N23 Fe1 134.0(2) . . ?
C74 N23 Fe1 115.1(2) . . ?
C74 N23 N24 109.2(2) . . ?
C69 N24 N23 105.4(2) . . ?
C69 N25 C70 130.3(3) . . ?
C74 N25 C69 104.5(2) . . ?
C74 N25 C70 124.0(3) . . ?
C62 N26 N28 105.3(2) . . ?
C57 N27 C58 125.0(3) . . ?
C57 N27 C62 104.3(3) . . ?
C62 N27 C58 128.1(3) . . ?
N26 N28 Fe2 134.4(2) . . ?
C57 N28 Fe2 115.5(2) . . ?
C57 N28 N26 108.8(2) . . ?
C53 N29 Fe2 140.1(2) . . ?
C53 N29 C56 105.5(3) . . ?
C56 N29 Fe2 114.4(2) . . ?
C53 N30 C54 126.0(3) . . ?
C53 N30 C55 108.3(3) . . ?
C55 N30 C54 125.6(3) . . ?
N19 C1 N20 110.9(3) . . ?
N19 C1 H1 124.5 . . ?
N20 C1 H1 124.5 . . ?
N20 C2 H2A 109.5 . . ?
N20 C2 H2B 109.5 . . ?
N20 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N20 C3 H3 127.1 . . ?
C4 C3 N20 105.8(3) . . ?
C4 C3 H3 127.1 . . ?
N19 C4 C5 112.1(3) . . ?
C3 C4 N19 109.5(3) . . ?
C3 C4 C5 138.4(3) . . ?
N17 C5 C4 132.8(3) . . ?
N18 C5 N17 110.0(3) . . ?
N18 C5 C4 117.2(3) . . ?
N17 C6 H6A 109.3 . . ?
N17 C6 H6B 109.3 . . ?
N17 C6 C7 111.6(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7 107.7 . . ?
C8 C7 C6 113.3(3) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 111.6(4) . . ?
C9 C7 C6 108.7(3) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N16 C10 N17 111.0(3) . . ?
N16 C10 C11 123.9(3) . . ?
N17 C10 C11 125.2(3) . . ?
C12 C11 C10 118.8(3) . . ?
C13 C11 C10 121.4(3) . . ?
C13 C11 C12 119.7(3) . . ?
C11 C12 H12 120.0 . . ?
C16 C12 C11 120.1(3) . . ?
C16 C12 H12 120.0 . . ?
C11 C13 H13 119.9 . . ?
C14 C13 C11 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C12 C16 C15 119.8(3) . . ?
C12 C16 C17 118.9(3) . . ?
C15 C16 C17 121.2(3) . . ?
N14 C17 N15 111.0(3) . . ?
N14 C17 C16 123.6(3) . . ?
N15 C17 C16 125.4(3) . . ?
N15 C18 H18A 109.3 . . ?
N15 C18 H18B 109.3 . . ?
N15 C18 C19 111.5(3) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C18 C19 H19 107.9 . . ?
C18 C19 C20 109.7(3) . . ?
C21 C19 C18 111.3(3) . . ?
C21 C19 H19 107.9 . . ?
C21 C19 C20 111.8(4) . . ?
C20 C19 H19 107.9 . . ?
N13 C22 N15 109.4(3) . . ?
N13 C22 C23 116.5(3) . . ?
N15 C22 C23 134.1(3) . . ?
N11 C23 C22 111.8(3) . . ?
C24 C23 N11 109.7(3) . . ?
C24 C23 C22 138.5(3) . . ?
N12 C24 H24 127.1 . . ?
C23 C24 N12 105.8(3) . . ?
C23 C24 H24 127.1 . . ?
N12 C25 H25A 109.5 . . ?
N12 C25 H25B 109.5 . . ?
N12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 N12 110.6(3) . . ?
N11 C26 H26 124.7 . . ?
N12 C26 H26 124.7 . . ?
N9 C27 N10 110.7(3) . . ?
N9 C27 H27 124.7 . . ?
N10 C27 H27 124.7 . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28B 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C29 H29 127.2 . . ?
C30 C29 N10 105.6(3) . . ?
C30 C29 H29 127.2 . . ?
N9 C30 C31 111.8(3) . . ?
C29 C30 N9 109.8(3) . . ?
C29 C30 C31 138.3(3) . . ?
N7 C31 C30 133.7(3) . . ?
N8 C31 N7 110.1(3) . . ?
N8 C31 C30 116.3(3) . . ?
N7 C32 H32A 109.0 . . ?
N7 C32 H32B 109.0 . . ?
N7 C32 C33 113.1(3) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33 108.7 . . ?
C34 C33 C32 111.7(3) . . ?
C34 C33 H33 108.7 . . ?
C34 C33 C35 111.2(3) . . ?
C35 C33 C32 107.9(3) . . ?
C35 C33 H33 108.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 N7 111.3(3) . . ?
N6 C36 C37 122.6(3) . . ?
N7 C36 C37 126.1(3) . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 C39 120.0(3) . . ?
C39 C37 C36 121.5(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C42 119.9(3) . . ?
C42 C38 H38 120.0 . . ?
C37 C39 H39 120.0 . . ?
C40 C39 C37 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C38 C42 C43 119.9(3) . . ?
C41 C42 C38 119.6(3) . . ?
C41 C42 C43 120.5(3) . . ?
N4 C43 N5 111.3(2) . . ?
N4 C43 C42 124.7(3) . . ?
N5 C43 C42 124.0(3) . . ?
N5 C44 H44A 109.3 . . ?
N5 C44 H44B 109.3 . . ?
N5 C44 C45 111.5(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45 108.0 . . ?
C46 C45 C44 108.0(3) . . ?
C46 C45 H45 108.0 . . ?
C47 C45 C44 113.2(3) . . ?
C47 C45 H45 108.0 . . ?
C47 C45 C46 111.4(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N3 C48 N5 110.2(2) . . ?
N3 C48 C49 116.2(3) . . ?
N5 C48 C49 133.5(3) . . ?
N1 C49 C48 112.0(3) . . ?
C50 C49 N1 110.0(3) . . ?
C50 C49 C48 137.8(3) . . ?
N2 C50 H50 127.6 . . ?
C49 C50 N2 104.9(3) . . ?
C49 C50 H50 127.6 . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C52 N2 111.2(3) . . ?
N1 C52 H52 124.4 . . ?
N2 C52 H52 124.4 . . ?
N29 C53 N30 111.0(3) . . ?
N29 C53 H53 124.5 . . ?
N30 C53 H53 124.5 . . ?
N30 C54 H54A 109.5 . . ?
N30 C54 H54B 109.5 . . ?
N30 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N30 C55 H55 127.3 . . ?
C56 C55 N30 105.3(3) . . ?
C56 C55 H55 127.3 . . ?
N29 C56 C57 112.3(3) . . ?
C55 C56 N29 109.9(3) . . ?
C55 C56 C57 137.6(3) . . ?
N27 C57 C56 134.3(3) . . ?
N28 C57 N27 109.8(3) . . ?
N28 C57 C56 115.9(3) . . ?
N27 C58 H58A 109.3 . . ?
N27 C58 H58B 109.3 . . ?
N27 C58 C59 111.7(3) . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C58 C59 H59 108.2 . . ?
C60 C59 C58 111.7(3) . . ?
C60 C59 H59 108.2 . . ?
C60 C59 C61 110.6(3) . . ?
C61 C59 C58 109.7(3) . . ?
C61 C59 H59 108.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N26 C62 N27 111.8(3) . . ?
N26 C62 C63 123.9(3) . . ?
N27 C62 C63 124.2(3) . . ?
C64 C63 C62 119.7(3) . . ?
C65 C63 C62 120.5(3) . . ?
C65 C63 C64 119.7(3) . . ?
C63 C64 H64 119.9 . . ?
C68 C64 C63 120.1(3) . . ?
C68 C64 H64 119.9 . . ?
C63 C65 H65 119.9 . . ?
C63 C65 C66 120.3(3) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(3) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.7(3) . . ?
C68 C67 H67 120.1 . . ?
C64 C68 C67 120.2(3) . . ?
C64 C68 C69 118.5(3) . . ?
C67 C68 C69 121.3(3) . . ?
N24 C69 N25 111.4(3) . . ?
N24 C69 C68 122.9(3) . . ?
N25 C69 C68 125.7(3) . . ?
N25 C70 H70A 109.1 . . ?
N25 C70 H70B 109.1 . . ?
N25 C70 C71 112.5(3) . . ?
H70A C70 H70B 107.8 . . ?
C71 C70 H70A 109.1 . . ?
C71 C70 H70B 109.1 . . ?
C70 C71 H71 108.6 . . ?
C70 C71 C73 107.7(3) . . ?
C72 C71 C70 111.4(3) . . ?
C72 C71 H71 108.6 . . ?
C72 C71 C73 111.9(3) . . ?
C73 C71 H71 108.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N23 C74 N25 109.6(3) . . ?
N23 C74 C75 116.9(3) . . ?
N25 C74 C75 133.6(3) . . ?
N21 C75 C74 111.9(3) . . ?
C76 C75 N21 109.7(3) . . ?
C76 C75 C74 138.4(3) . . ?
N22 C76 C75 105.5(3) . . ?
N22 C76 H76 127.3 . . ?
C75 C76 H76 127.3 . . ?
N22 C77 H77A 109.5 . . ?
N22 C77 H77B 109.5 . . ?
N22 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N21 C78 N22 110.9(3) . . ?
N21 C78 H78 124.5 . . ?
N22 C78 H78 124.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
C111 C112 H11D 110.3 . . ?
C111 C112 H11E 110.3 . . ?
H11D C112 H11E 108.5 . . ?
O111 C112 C111 107.2(5) . . ?
O111 C112 H11D 110.3 . . ?
O111 C112 H11E 110.3 . . ?
H11F C113 H11G 108.4 . . ?
C114 C113 H11F 110.0 . . ?
C114 C113 H11G 110.0 . . ?
O111 C113 H11F 110.0 . . ?
O111 C113 H11G 110.0 . . ?
O111 C113 C114 108.5(5) . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 O111 C112 109.6(5) . . ?
N101 C101 C102 178.6(6) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 179.4(6) . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
N301 C301 C302 178.4(7) . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
N401 C401 C402 178.9(5) . . ?
C401 C402 H40A 109.5 . . ?
C401 C402 H40B 109.5 . . ?
C401 C402 H40C 109.5 . . ?
H40A C402 H40B 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
N501 C501 C502 175.3(7) . . ?
C501 C502 H50A 109.5 . . ?
C501 C502 H50B 109.5 . . ?
C501 C502 H50C 109.5 . . ?
H50A C502 H50B 109.5 . . ?
H50A C502 H50C 109.5 . . ?
H50B C502 H50C 109.5 . . ?
N601 C601 C602 178.4(10) . . ?
C601 C602 H60D 109.5 . . ?
C601 C602 H60E 109.5 . . ?
C601 C602 H60F 109.5 . . ?
H60D C602 H60E 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
F1 B1 F2 108.5(4) . . ?
F1 B1 F4 109.3(4) . . ?
F3 B1 F1 109.8(4) . . ?
F3 B1 F2 109.9(4) . . ?
F3 B1 F4 110.3(4) . . ?
F4 B1 F2 109.1(4) . . ?
F5 B2 F7 110.4(5) . . ?
F5 B2 F8 109.3(4) . . ?
F6 B2 F5 111.9(5) . . ?
F6 B2 F7 107.9(4) . . ?
F6 B2 F8 111.5(5) . . ?
F8 B2 F7 105.7(5) . . ?
F9 B3 F10 110.4(3) . . ?
F9 B3 F11 109.0(4) . . ?
F9 B3 F12 109.2(4) . . ?
F11 B3 F10 108.2(4) . . ?
F12 B3 F10 110.0(4) . . ?
F12 B3 F11 110.0(3) . . ?
F14 B4 F13 108.6(3) . . ?
F14 B4 F16 109.0(3) . . ?
F15 B4 F13 109.4(4) . . ?
F15 B4 F14 109.9(4) . . ?
F15 B4 F16 110.9(3) . . ?
F16 B4 F13 109.0(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_date_sample_data_collection 2018-11-03
_olex2_submission_original_sample_id SS300
_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 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.667
# start Validation Reply Form
_vrf_PLAT934_ss300-1             
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          7 Check 
RESPONSE: No obvious reason to omit these reflections. So left as is.
I/sigma > 10:
    h   k   l            [Error/esd]  
    -2  -2   1            [13.76]       
    -4   2   3            [13.47]      
     8   3   2            [12.20]       
     2   2   2            [11.83]     
     3  -4   3            [11.33]       
    -6  -3   1            [10.89]    
     4   0   4            [10.83]      
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by diethylether ether vapour diffusion'
_exptl_crystal_preparation       
'Magnetic properties,redox, ligand field strength, UV-Visible spectra, Evans method NMR, DOSY NMR'
####################################################################### 
# 
# 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_ss376
_database_code_depnum_ccdc_archive 'CCDC 2061251'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'diiron(II) helicate of ditopic thiazole-triazole ligand'
_chemical_name_systematic        
'Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(thiazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene'
_chemical_formula_moiety         'C72 H74 Fe2 N24 S6, 4(B F4)'
_chemical_formula_sum            'C72 H74 B4 F16 Fe2 N24 S6'
_chemical_formula_weight         1926.85
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.1754(4)
_cell_length_b                   25.7678(7)
_cell_length_c                   29.1091(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.743(3)
_cell_angle_gamma                90
_cell_volume                     9848.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11298
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1740
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    4.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20758
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.597
_diffrn_reflns_theta_min         3.754
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -94.00   1.00   10.00    --  -42.04 -88.00 -65.00   31
  2  ω      7.00 122.00   1.00   10.00    --   42.04  19.00-180.00  115
  3  ω     23.00  69.00   1.00   10.00    --   42.04-125.00  30.00   46
  4  ω     62.00  98.00   1.00   10.00    --   42.04  38.00-120.00   36
  5  ω     53.00 109.00   1.00   30.00    --  112.00-125.00  60.00   56
  6  ω    101.00 136.00   1.00   30.00    --  112.00 -77.00  30.00   35
  7  ω     37.00 110.00   1.00   30.00    --  112.00 -95.00  90.00   73
  8  ω     95.00 176.00   1.00   30.00    --  112.00 125.00  90.00   81
  9  ω    109.00 154.00   1.00   30.00    --  112.00 125.00  60.00   45
 10  ω     35.00  86.00   1.00   30.00    --  112.00 -95.00  60.00   51
 11  ω     87.00 176.00   1.00   30.00    --  112.00  45.00-180.00   89
 12  ω    102.00 153.00   1.00   30.00    --  112.00 125.00 120.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_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                9167
_reflns_number_total             10075
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.063
_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)+(0.1750P)²+26.8188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2612
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F22(0.6) F23(0.6) F24(0.6) F25(0.4) F26(0.4) F27(0.4)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C35(H35), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.54037(4) 0.35207(2) 0.08121(2) 0.02794(19) Uani 1 1 d . . . . .
S1 S 0.33420(9) 0.43165(4) -0.02731(4) 0.0441(3) Uani 1 1 d . . . . .
S2 S 0.46944(14) 0.20796(5) 0.50642(5) 0.0674(5) Uani 1 1 d . . . . .
S3 S 0.80854(8) 0.41693(5) 0.01280(4) 0.0446(3) Uani 1 1 d . . . . .
N1 N 0.4394(3) 0.38459(12) 0.03622(11) 0.0321(6) Uani 1 1 d . . . . .
N2 N 0.4170(2) 0.33096(11) 0.10751(10) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.3977(2) 0.30456(12) 0.14659(10) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.2527(2) 0.33262(13) 0.11115(11) 0.0326(7) Uani 1 1 d . . . . .
N5 N 0.3769(2) 0.31102(12) 0.37422(10) 0.0301(6) Uani 1 1 d . . . . .
N6 N 0.3329(2) 0.32043(13) 0.33070(10) 0.0322(7) Uani 1 1 d . . . . .
N7 N 0.3216(2) 0.23652(13) 0.34663(11) 0.0327(7) Uani 1 1 d . . . . .
N8 N 0.4546(3) 0.28663(13) 0.45342(11) 0.0348(7) Uani 1 1 d . . . . .
N9 N 0.6585(2) 0.38452(13) 0.05489(11) 0.0321(6) Uani 1 1 d . . . . .
N10 N 0.5538(2) 0.41303(11) 0.11983(10) 0.0258(6) Uani 1 1 d . . . . .
N11 N 0.5031(2) 0.43162(11) 0.15564(10) 0.0280(6) Uani 1 1 d . . . . .
N12 N 0.6400(2) 0.48026(12) 0.14733(11) 0.0300(6) Uani 1 1 d . . . . .
C1 C 0.4475(4) 0.41204(15) -0.00067(14) 0.0384(9) Uani 1 1 d . . . . .
H1 H 0.509891 0.420283 -0.011590 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2705(3) 0.40173(16) 0.01401(14) 0.0396(9) Uani 1 1 d . . . . .
H2 H 0.200151 0.401446 0.015032 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3384(3) 0.37829(14) 0.04531(13) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.3302(3) 0.34788(13) 0.08677(13) 0.0298(7) Uani 1 1 d . . . . .
C5 C 0.1443(4) 0.3469(2) 0.10224(17) 0.0538(13) Uani 1 1 d . . . . .
C6 C 0.1061(7) 0.3803(4) 0.1352(3) 0.095(2) Uiso 1 1 d . . . . .
H6 H 0.121797 0.367183 0.166574 0.114 Uiso 1 1 calc R . . . .
C7 C -0.0108(12) 0.3886(7) 0.1245(6) 0.164(6) Uiso 1 1 d . . . . .
H7A H -0.022760 0.409952 0.097565 0.246 Uiso 1 1 calc GR . . . .
H7B H -0.038132 0.405398 0.150244 0.246 Uiso 1 1 calc GR . . . .
H7C H -0.043560 0.355635 0.119156 0.246 Uiso 1 1 calc GR . . . .
C8 C 0.1569(9) 0.4280(5) 0.1284(4) 0.117(3) Uiso 1 1 d . . . . .
H8A H 0.206643 0.423110 0.106485 0.176 Uiso 1 1 calc GR . . . .
H8B H 0.190213 0.439585 0.157180 0.176 Uiso 1 1 calc GR . . . .
H8C H 0.108259 0.453632 0.116975 0.176 Uiso 1 1 calc GR . . . .
C9 C 0.2985(3) 0.30617(15) 0.14846(12) 0.0318(7) Uani 1 1 d . . . . .
C10 C 0.2472(3) 0.28307(17) 0.18655(13) 0.0366(8) Uani 1 1 d . . . . .
C11 C 0.1596(4) 0.2532(2) 0.17942(15) 0.0551(13) Uani 1 1 d . . . . .
H11 H 0.129404 0.248267 0.149727 0.066 Uiso 1 1 calc R . . . .
C12 C 0.1175(4) 0.2309(3) 0.21652(18) 0.0691(19) Uani 1 1 d . . . . .
H12 H 0.058943 0.210844 0.211607 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1612(4) 0.2381(3) 0.26102(16) 0.0595(15) Uani 1 1 d . . . . .
H13 H 0.131468 0.223610 0.285913 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2502(3) 0.26731(18) 0.26808(14) 0.0408(9) Uani 1 1 d . . . . .
C15 C 0.2925(3) 0.28998(15) 0.23143(12) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.351233 0.309913 0.236398 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3001(3) 0.27506(17) 0.31503(13) 0.0355(8) Uani 1 1 d . . . . .
C17 C 0.3119(3) 0.17985(17) 0.33971(14) 0.0390(9) Uani 1 1 d . . . . .
H17A H 0.241934 0.171619 0.329241 0.047 Uiso 1 1 calc R . . . .
H17B H 0.327949 0.162399 0.368936 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3821(4) 0.1596(2) 0.30465(15) 0.0463(10) Uani 1 1 d . . . . .
H18 H 0.365046 0.177371 0.275257 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3598(5) 0.1020(2) 0.29802(18) 0.0551(12) Uani 1 1 d . . . . .
H19A H 0.371678 0.084424 0.327036 0.083 Uiso 1 1 calc GR . . . .
H19B H 0.403568 0.087870 0.276421 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.289989 0.097462 0.286436 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.4931(4) 0.1700(2) 0.31979(18) 0.0538(11) Uani 1 1 d . . . . .
H20A H 0.504698 0.206759 0.321313 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.535287 0.154849 0.297995 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.509691 0.154949 0.349640 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.3703(3) 0.26124(15) 0.38318(12) 0.0319(7) Uani 1 1 d . . . . .
C22 C 0.4119(3) 0.24424(16) 0.42842(13) 0.0372(8) Uani 1 1 d . . . . .
C23 C 0.4174(5) 0.19858(18) 0.45108(16) 0.0545(13) Uani 1 1 d . . . . .
H23 H 0.396186 0.166785 0.438586 0.065 Uiso 1 1 calc R . . . .
C24 C 0.4865(4) 0.27222(17) 0.49523(15) 0.0470(11) Uani 1 1 d . . . . .
H24 H 0.515994 0.295153 0.517097 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7115(3) 0.37467(19) 0.01938(14) 0.0417(9) Uani 1 1 d . . . . .
H25 H 0.697043 0.346878 -0.000463 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7778(3) 0.45045(17) 0.06030(14) 0.0358(8) Uani 1 1 d . . . . .
H26 H 0.812265 0.479577 0.072273 0.043 Uiso 1 1 calc R . . . .
C27 C 0.6965(3) 0.42873(14) 0.07799(12) 0.0297(7) Uani 1 1 d . . . . .
C28 C 0.6344(3) 0.44211(14) 0.11509(12) 0.0286(7) Uani 1 1 d . . . . .
C29 C 0.7306(3) 0.51298(17) 0.15934(16) 0.0415(9) Uani 1 1 d . . . . .
H29A H 0.713454 0.539763 0.180808 0.050 Uiso 1 1 calc R . . . .
H29B H 0.750820 0.529866 0.131748 0.050 Uiso 1 1 calc R . . . .
C30 C 0.8191(4) 0.4809(2) 0.18093(17) 0.0517(12) Uani 1 1 d . . . . .
H30 H 0.833677 0.453094 0.159448 0.062 Uiso 1 1 calc R . . . .
C31 C 0.7933(5) 0.4565(3) 0.2258(2) 0.0739(18) Uani 1 1 d . . . . .
H31A H 0.777203 0.483275 0.246938 0.111 Uiso 1 1 calc GR . . . .
H31B H 0.850617 0.436907 0.238778 0.111 Uiso 1 1 calc GR . . . .
H31C H 0.735732 0.433917 0.220060 0.111 Uiso 1 1 calc GR . . . .
C32 C 0.9128(5) 0.5157(3) 0.1880(2) 0.074(2) Uani 1 1 d . . . . .
H32A H 0.936059 0.524584 0.158633 0.111 Uiso 1 1 calc GR . . . .
H32B H 0.965873 0.497643 0.206125 0.111 Uiso 1 1 calc GR . . . .
H32C H 0.895489 0.546784 0.203797 0.111 Uiso 1 1 calc GR . . . .
C33 C 0.5566(3) 0.47200(13) 0.17182(12) 0.0283(7) Uani 1 1 d . . . . .
C34 C 0.5287(3) 0.50245(14) 0.21176(13) 0.0312(7) Uani 1 1 d . . . . .
C35 C 0.5281(4) 0.55701(15) 0.21150(15) 0.0418(9) Uani 1 1 d . . . . .
H35 H 0.546194 0.575248 0.185855 0.050 Uiso 1 1 calc R . . . .
C36 C 0.500000 0.5832(2) 0.250000 0.0514(17) Uani 1 2 d S T P . .
H36 H 0.500001 0.619254 0.250001 0.062 Uiso 1 2 calc RS T P . .
C37 C 0.500000 0.47570(18) 0.250000 0.0287(10) Uani 1 2 d S T P . .
H37 H 0.500001 0.439610 0.250000 0.034 Uiso 1 2 calc RS T P . .
F11 F 0.0343(2) 0.40615(13) -0.01706(10) 0.0550(7) Uani 1 1 d . . . . .
F12 F -0.0556(2) 0.41673(13) -0.08548(11) 0.0590(8) Uani 1 1 d . . . . .
F13 F 0.0103(5) 0.48725(18) -0.04965(19) 0.1115(18) Uani 1 1 d . . . . .
F14 F 0.1145(3) 0.4320(2) -0.07941(15) 0.0872(13) Uani 1 1 d . . . . .
B1 B 0.0250(4) 0.4353(2) -0.0581(2) 0.0501(12) Uani 1 1 d . . . . .
F21 F 0.4368(2) 0.33503(15) 0.65064(10) 0.0609(8) Uani 1 1 d . . . . .
F22 F 0.4779(13) 0.2696(5) 0.6013(4) 0.131(7) Uani 0.6 1 d . . . A 1
F23 F 0.3484(9) 0.3243(8) 0.5811(5) 0.077(3) Uani 0.6 1 d . . . A 1
F24 F 0.5064(15) 0.3462(6) 0.5856(4) 0.160(7) Uani 0.6 1 d . . . A 1
F25 F 0.4233(14) 0.2638(5) 0.6212(5) 0.093(5) Uani 0.4 1 d . . . A 2
F26 F 0.381(2) 0.3386(13) 0.5767(9) 0.153(15) Uani 0.4 1 d . . . A 2
F27 F 0.5358(8) 0.3089(8) 0.5930(3) 0.080(4) Uani 0.4 1 d . . . A 2
B2 B 0.4399(5) 0.3167(3) 0.6081(2) 0.0571(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.975(3) . ?
Fe1 N2 1.932(3) . ?
Fe1 N5 1.938(3) 2_655 ?
Fe1 N8 1.968(3) 2_655 ?
Fe1 N9 1.977(3) . ?
Fe1 N10 1.931(3) . ?
S1 C1 1.701(4) . ?
S1 C2 1.707(5) . ?
S2 C23 1.715(4) . ?
S2 C24 1.706(4) . ?
S3 C25 1.702(5) . ?
S3 C26 1.707(4) . ?
N1 C1 1.298(5) . ?
N1 C3 1.387(5) . ?
N2 N3 1.367(4) . ?
N2 C4 1.322(5) . ?
N3 C9 1.313(5) . ?
N4 C4 1.349(5) . ?
N4 C5 1.477(6) . ?
N4 C9 1.378(5) . ?
N5 N6 1.371(4) . ?
N5 C21 1.313(5) . ?
N6 C16 1.315(5) . ?
N7 C16 1.367(5) . ?
N7 C17 1.478(5) . ?
N7 C21 1.355(5) . ?
N8 C22 1.404(5) . ?
N8 C24 1.308(5) . ?
N9 C25 1.319(5) . ?
N9 C27 1.394(5) . ?
N10 N11 1.370(4) . ?
N10 C28 1.316(5) . ?
N11 C33 1.321(5) . ?
N12 C28 1.357(5) . ?
N12 C29 1.480(5) . ?
N12 C33 1.375(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.364(5) . ?
C3 C4 1.450(5) . ?
C5 C6 1.413(11) . ?
C6 H6 0.9800 . ?
C6 C7 1.561(18) . ?
C6 C8 1.422(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.472(5) . ?
C10 C11 1.388(6) . ?
C10 C15 1.402(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(6) . ?
C14 C15 1.374(6) . ?
C14 C16 1.480(5) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.522(7) . ?
C18 C20 1.517(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.452(5) . ?
C22 C23 1.348(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.348(6) . ?
C27 C28 1.449(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.523(7) . ?
C30 H30 0.9800 . ?
C30 C31 1.512(8) . ?
C30 C32 1.526(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.474(5) . ?
C34 C35 1.406(5) . ?
C34 C37 1.388(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
F11 B1 1.407(7) . ?
F12 B1 1.361(6) . ?
F13 B1 1.378(8) . ?
F14 B1 1.380(8) . ?
F21 B2 1.330(7) . ?
F22 B2 1.335(11) . ?
F23 B2 1.398(14) . ?
F24 B2 1.367(11) . ?
F25 B2 1.438(17) . ?
F26 B2 1.28(3) . ?
F27 B2 1.386(14) . ?

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 N9 94.17(13) . . ?
N2 Fe1 N1 80.74(13) . . ?
N2 Fe1 N5 91.49(13) . 2_655 ?
N2 Fe1 N8 91.55(14) . 2_655 ?
N2 Fe1 N9 171.28(13) . . ?
N5 Fe1 N1 170.50(14) 2_655 . ?
N5 Fe1 N8 80.47(13) 2_655 2_655 ?
N5 Fe1 N9 94.19(13) 2_655 . ?
N8 Fe1 N1 94.21(13) 2_655 . ?
N8 Fe1 N9 95.91(15) 2_655 . ?
N10 Fe1 N1 93.74(12) . . ?
N10 Fe1 N2 92.17(13) . . ?
N10 Fe1 N5 92.00(12) . 2_655 ?
N10 Fe1 N8 171.68(13) . 2_655 ?
N10 Fe1 N9 81.04(13) . . ?
C1 S1 C2 90.5(2) . . ?
C24 S2 C23 90.3(2) . . ?
C25 S3 C26 90.1(2) . . ?
C1 N1 Fe1 133.0(3) . . ?
C1 N1 C3 111.6(3) . . ?
C3 N1 Fe1 115.4(2) . . ?
N3 N2 Fe1 133.6(2) . . ?
C4 N2 Fe1 116.8(3) . . ?
C4 N2 N3 109.3(3) . . ?
C9 N3 N2 105.8(3) . . ?
C4 N4 C5 126.7(3) . . ?
C4 N4 C9 104.9(3) . . ?
C9 N4 C5 128.0(4) . . ?
N6 N5 Fe1 133.9(2) . 2_655 ?
C21 N5 Fe1 116.3(2) . 2_655 ?
C21 N5 N6 109.0(3) . . ?
C16 N6 N5 105.4(3) . . ?
C16 N7 C17 127.9(3) . . ?
C21 N7 C16 104.2(3) . . ?
C21 N7 C17 127.0(3) . . ?
C22 N8 Fe1 115.5(3) . 2_655 ?
C24 N8 Fe1 134.3(3) . 2_655 ?
C24 N8 C22 110.2(3) . . ?
C25 N9 Fe1 135.0(3) . . ?
C25 N9 C27 110.1(4) . . ?
C27 N9 Fe1 114.9(2) . . ?
N11 N10 Fe1 134.4(2) . . ?
C28 N10 Fe1 116.0(2) . . ?
C28 N10 N11 109.2(3) . . ?
C33 N11 N10 105.5(3) . . ?
C28 N12 C29 124.9(3) . . ?
C28 N12 C33 104.3(3) . . ?
C33 N12 C29 129.0(3) . . ?
S1 C1 H1 122.9 . . ?
N1 C1 S1 114.2(3) . . ?
N1 C1 H1 122.9 . . ?
S1 C2 H2 125.1 . . ?
C3 C2 S1 109.7(3) . . ?
C3 C2 H2 125.1 . . ?
N1 C3 C4 111.1(3) . . ?
C2 C3 N1 114.0(4) . . ?
C2 C3 C4 134.8(4) . . ?
N2 C4 N4 109.1(3) . . ?
N2 C4 C3 115.9(4) . . ?
N4 C4 C3 135.0(3) . . ?
C6 C5 N4 115.2(5) . . ?
C5 C6 H6 111.2 . . ?
C5 C6 C7 110.5(9) . . ?
C5 C6 C8 103.6(8) . . ?
C7 C6 H6 111.2 . . ?
C8 C6 H6 111.2 . . ?
C8 C6 C7 108.8(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 110.8(3) . . ?
N3 C9 C10 122.7(3) . . ?
N4 C9 C10 126.5(4) . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 C15 119.6(4) . . ?
C15 C10 C9 117.6(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C16 120.8(4) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 C16 118.8(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
N6 C16 N7 111.6(3) . . ?
N6 C16 C14 123.3(4) . . ?
N7 C16 C14 125.1(4) . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.2(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 C17 107.3(4) . . ?
C19 C18 H18 108.5 . . ?
C20 C18 C17 111.7(4) . . ?
C20 C18 H18 108.5 . . ?
C20 C18 C19 112.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 N7 109.8(3) . . ?
N5 C21 C22 116.6(3) . . ?
N7 C21 C22 133.6(4) . . ?
N8 C22 C21 109.9(3) . . ?
C23 C22 N8 115.0(3) . . ?
C23 C22 C21 135.1(4) . . ?
S2 C23 H23 125.1 . . ?
C22 C23 S2 109.7(3) . . ?
C22 C23 H23 125.1 . . ?
S2 C24 H24 122.7 . . ?
N8 C24 S2 114.6(3) . . ?
N8 C24 H24 122.7 . . ?
S3 C25 H25 122.7 . . ?
N9 C25 S3 114.6(3) . . ?
N9 C25 H25 122.7 . . ?
S3 C26 H26 124.8 . . ?
C27 C26 S3 110.4(3) . . ?
C27 C26 H26 124.8 . . ?
N9 C27 C28 110.6(3) . . ?
C26 C27 N9 114.8(3) . . ?
C26 C27 C28 134.5(4) . . ?
N10 C28 N12 109.7(3) . . ?
N10 C28 C27 116.9(3) . . ?
N12 C28 C27 133.3(3) . . ?
N12 C29 H29A 109.4 . . ?
N12 C29 H29B 109.4 . . ?
N12 C29 C30 111.3(4) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30 108.5 . . ?
C29 C30 C32 108.7(5) . . ?
C31 C30 C29 111.2(4) . . ?
C31 C30 H30 108.5 . . ?
C31 C30 C32 111.4(5) . . ?
C32 C30 H30 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 N12 111.3(3) . . ?
N11 C33 C34 122.7(3) . . ?
N12 C33 C34 126.0(3) . . ?
C35 C34 C33 122.0(3) . . ?
C37 C34 C33 118.1(3) . . ?
C37 C34 C35 119.9(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C35 121.7(5) . 2_655 ?
C35 C36 H36 119.1 . . ?
C35 C36 H36 119.1 2_655 . ?
C34 C37 C34 120.5(4) 2_655 . ?
C34 C37 H37 119.8 2_655 . ?
C34 C37 H37 119.8 . . ?
F12 B1 F11 108.6(4) . . ?
F12 B1 F13 109.3(5) . . ?
F12 B1 F14 111.7(5) . . ?
F13 B1 F11 111.8(5) . . ?
F13 B1 F14 106.1(5) . . ?
F14 B1 F11 109.4(5) . . ?
F21 B2 F22 120.1(7) . . ?
F21 B2 F23 112.5(8) . . ?
F21 B2 F24 108.7(7) . . ?
F21 B2 F25 94.1(7) . . ?
F21 B2 F27 116.5(7) . . ?
F22 B2 F23 111.1(11) . . ?
F22 B2 F24 99.9(12) . . ?
F24 B2 F23 102.2(12) . . ?
F26 B2 F21 116.4(12) . . ?
F26 B2 F25 120.8(19) . . ?
F26 B2 F27 110.7(16) . . ?
F27 B2 F25 96.2(9) . . ?

_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
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.156 0.031 0.105 82 21 ' '
2 0.000 0.345 0.250 41 5 ' '
3 0.155 0.031 0.395 82 21 ' '
4 -0.156 0.969 0.605 82 21 ' '
5 0.000 0.655 0.750 41 5 ' '
6 0.155 0.969 0.895 83 21 ' '
7 0.250 0.750 0.500 192 45 ' '
8 0.250 0.250 1.000 192 45 ' '
9 0.167 0.904 0.294 9 0 ' '
10 0.166 0.096 0.794 9 0 ' '
11 0.344 0.531 0.105 82 21 ' '
12 0.344 0.469 0.605 82 21 ' '
13 0.250 0.750 0.000 10 1 ' '
14 0.250 0.250 0.500 10 1 ' '
15 0.333 0.404 0.206 9 0 ' '
16 0.333 0.596 0.706 8 0 ' '
17 0.500 0.845 0.250 41 5 ' '
18 0.500 0.155 0.750 41 5 ' '
19 0.655 0.531 0.395 82 21 ' '
20 0.655 0.469 0.895 83 21 ' '
21 0.750 0.250 0.500 192 45 ' '
22 0.750 0.750 1.000 192 45 ' '
23 0.667 0.404 0.294 9 0 ' '
24 0.666 0.596 0.794 9 0 ' '
25 0.750 0.250 0.000 10 1 ' '
26 0.750 0.750 0.500 10 1 ' '
27 0.833 0.904 0.206 9 0 ' '
28 0.833 0.096 0.706 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# start Validation Reply Form
_vrf_PLAT201_ss376               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 3 Report
RESPONSE: The Carbons of iBu group C6, C7 and C8 were left
isotropic because the positional disorder could not be 
resolved and the ellipsoids were unsatisfactory, so this was
the best way to model this group.
;
_vrf_PLAT990_ss376               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: SQUEEZE in PLATON is applied.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN by diethylether ether vapour diffusion'
_exptl_crystal_preparation       
'Magnetic properties,redox, ligand field strength, UV-Visible spectra, Evans method NMR, DOSY NMR'
####################################################################### 
# 
# 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_ss549-3-nh
_database_code_depnum_ccdc_archive 'CCDC 2061253'
loop_
_audit_author_name
_audit_author_address
'Sally Brooker and Sandhya Singh'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'dinickel(II) helicate of ditopic 2-imidazole-triazole ligand'
_chemical_name_systematic        
'nickel(II) helicate of 1,3-bis(5-(1H-imidazol-2-yl)-4-isobutyl-4H-1,2,4-triazol-3-yl)benzene'
_chemical_formula_moiety         'C72 H84 N30 Ni2, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C74 H87 B2 F8 N31 Ni2'
_chemical_formula_weight         1701.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiCHNBF
_chemical_oxdiff_usercomment     M155
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3289(4)
_cell_length_b                   22.2707(6)
_cell_length_c                   35.2655(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.353(3)
_cell_angle_gamma                90
_cell_volume                     11184.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13232
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.3240
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            54658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.665
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -64.00   1.00    2.50    --  -41.54 -57.00 150.00   36
  2  ω   -114.00 -21.00   1.00    2.50    --  -41.54 -57.00-120.00   93
  3  ω   -129.00 -41.00   1.00    2.50    --  -41.54 178.00 -30.00   88
  4  ω    107.00 172.00   1.00    7.50    --  112.00 125.00 -30.00   65
  5  ω    150.00 177.00   1.00    7.50    --  112.00  61.00 -60.00   27
  6  ω     93.00 164.00   1.00    7.50    --  112.00  45.00  30.00   71
  7  ω     59.00 110.00   1.00    7.50    --  112.00 -95.00 -90.00   51
  8  ω     80.00 105.00   1.00    7.50    --  112.00 -95.00   0.00   25
  9  ω     31.00  58.00   1.00    7.50    --  112.00 -95.00   0.00   27
 10  ω     83.00 122.00   1.00    7.50    --  112.00  61.00 -60.00   39
 11  ω     61.00 139.00   1.00    7.50    --  112.00 -61.00 -90.00   78
 12  ω     85.00 112.00   1.00    7.50    --  112.00  61.00-120.00   27
 13  ω    138.00 166.00   1.00    7.50    --  112.00  61.00-120.00   28
 14  ω     41.00 100.00   1.00    7.50    --  112.00-125.00 120.00   59
 15  ω     73.00 178.00   1.00    7.50    --  112.00  15.00 -30.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0621793000
_diffrn_orient_matrix_UB_12      0.0438042000
_diffrn_orient_matrix_UB_13      -0.0254246000
_diffrn_orient_matrix_UB_21      -0.0266732000
_diffrn_orient_matrix_UB_22      -0.0510819000
_diffrn_orient_matrix_UB_23      -0.0286548000
_diffrn_orient_matrix_UB_31      -0.0843617000
_diffrn_orient_matrix_UB_32      -0.0160697000
_diffrn_orient_matrix_UB_33      0.0215696000
_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                16314
_reflns_number_total             23003
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         23003
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1241
_refine_ls_restrained_S_all      1.048
_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)+(0.1487P)²+47.8572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3255
_refine_ls_wR_factor_ref         0.3406
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C69, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H65a(0.7) H65b(0.7) H65c(0.3) H65d(0.3) C66(0.7) H66(0.7) C67(0.7)
 H67a(0.7) H67b(0.7) H67c(0.7) C68(0.7) H68a(0.7) H68b(0.7) H68c(0.7) C69(0.3)
 H69(0.3) C70(0.3) H70a(0.3) H70b(0.3) H70c(0.3) C71(0.3) H71a(0.3) H71b(0.3)
 H71c(0.3)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C30(H30a), C42(H42), C54(H54), C66(H66), C69(H69)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C17(H17a,H17b), C29(H29a,H29b), C41(H41a,H41b), C53(H53a,H53b),
 C65(H65a,H65b), C65(H65c,H65d)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N10(H10), N12(H12), N20(H20), N22(H22), N30(H30), C1(H1), C2(H2a),
 C11(H11), C12(H12a), C13(H13), C15(H15), C23(H23), C24(H24), C25(H25),
 C26(H26), C35(H35), C36(H36), C37(H37), C39(H39), C47(H47), C48(H48), C49(H49),
  C50(H50), C59(H59), C60(H60), C61(H61), C63(H63), C74(H74), C75(H75)
4.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c),
 C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C43(H43a,H43b,H43c), C44(H44a,H44b,
 H44c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C67(H67a,H67b,H67c), C68(H68a,
 H68b,H68c), C70(H70a,H70b,H70c), C71(H71a,H71b,H71c), C102(H10a,H10b,H10c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.23295(7) 0.58368(4) 0.30262(3) 0.0359(2) Uani 1 1 d . . . . .
Ni2 Ni 0.26983(6) 0.90380(4) 0.51506(3) 0.0340(2) Uani 1 1 d . . . . .
N1 N 0.2668(3) 0.4944(2) 0.31771(14) 0.0391(10) Uani 1 1 d . . . . .
N2 N 0.2848(3) 0.4275(2) 0.36358(15) 0.0408(11) Uani 1 1 d . . . . .
H2 H 0.282856 0.410516 0.385387 0.049 Uiso 1 1 calc R . . . .
N3 N 0.1708(3) 0.57400(19) 0.35385(14) 0.0354(9) Uani 1 1 d . . . . .
N4 N 0.1267(3) 0.61103(19) 0.37678(13) 0.0337(9) Uani 1 1 d . . . . .
N5 N 0.1790(3) 0.5304(2) 0.40965(14) 0.0366(10) Uani 1 1 d . . . . .
N6 N 0.1792(3) 0.77394(19) 0.49843(15) 0.0369(10) Uani 1 1 d . . . . .
N7 N 0.1782(3) 0.83211(19) 0.51065(14) 0.0350(10) Uani 1 1 d . . . . .
N8 N 0.0349(3) 0.79688(19) 0.50899(14) 0.0346(9) Uani 1 1 d . . . . .
N9 N 0.1474(3) 0.9444(2) 0.52965(14) 0.0356(10) Uani 1 1 d . . . . .
N10 N 0.0009(4) 0.9351(2) 0.54010(15) 0.0423(11) Uani 1 1 d . . . . .
H10 H -0.053701 0.919712 0.541438 0.051 Uiso 1 1 calc R . . . .
N11 N 0.1046(4) 0.5696(2) 0.26973(14) 0.0424(11) Uani 1 1 d . . . . .
N12 N -0.0368(4) 0.6059(3) 0.25038(15) 0.0483(12) Uani 1 1 d . . . . .
H12 H -0.082832 0.630676 0.246125 0.058 Uiso 1 1 calc R . . . .
N13 N 0.1833(3) 0.6710(2) 0.29527(14) 0.0382(10) Uani 1 1 d . . . . .
N14 N 0.2119(3) 0.7263(2) 0.30794(14) 0.0391(10) Uani 1 1 d . . . . .
N15 N 0.0606(3) 0.7303(2) 0.28609(14) 0.0390(10) Uani 1 1 d . . . . .
N16 N 0.1959(3) 0.8927(2) 0.42656(14) 0.0385(10) Uani 1 1 d . . . . .
N17 N 0.2412(3) 0.9222(2) 0.45763(14) 0.0375(10) Uani 1 1 d . . . . .
N18 N 0.2782(3) 0.9690(2) 0.40660(13) 0.0357(10) Uani 1 1 d . . . . .
N19 N 0.3418(3) 0.9841(2) 0.51032(13) 0.0335(9) Uani 1 1 d . . . . .
N20 N 0.3843(3) 1.0571(2) 0.47370(15) 0.0397(10) Uani 1 1 d . . . . .
H20 H 0.391175 1.078044 0.453720 0.048 Uiso 1 1 calc R . . . .
N21 N 0.3260(4) 0.5956(2) 0.26041(14) 0.0417(11) Uani 1 1 d . . . . .
N22 N 0.4654(3) 0.6263(2) 0.24760(15) 0.0442(11) Uani 1 1 d . . . . .
H22 H 0.521594 0.640363 0.251000 0.053 Uiso 1 1 calc R . . . .
N23 N 0.3549(3) 0.6122(2) 0.33533(13) 0.0366(10) Uani 1 1 d . . . . .
N24 N 0.3780(3) 0.6261(2) 0.37312(14) 0.0384(10) Uani 1 1 d . . . . .
N25 N 0.4915(3) 0.6554(2) 0.33910(14) 0.0385(10) Uani 1 1 d . . . . .
N26 N 0.4175(3) 0.8185(2) 0.47827(13) 0.0339(9) Uani 1 1 d . . . . .
N27 N 0.3813(3) 0.8461(2) 0.50851(13) 0.0342(9) Uani 1 1 d . . . . .
N28 N 0.4618(3) 0.76794(19) 0.53133(13) 0.0337(9) Uani 1 1 d . . . . .
N29 N 0.3122(3) 0.8808(2) 0.57155(13) 0.0353(9) Uani 1 1 d . . . . .
N30 N 0.3927(3) 0.8179(2) 0.61128(13) 0.0361(10) Uani 1 1 d . . . . .
H30 H 0.431769 0.790495 0.619855 0.043 Uiso 1 1 calc R . . . .
C1 C 0.3126(4) 0.4459(3) 0.30479(19) 0.0424(13) Uani 1 1 d . . . . .
H1 H 0.332776 0.442687 0.280699 0.051 Uiso 1 1 calc R . . . .
C2 C 0.3242(4) 0.4032(3) 0.33233(19) 0.0442(13) Uani 1 1 d . . . . .
H2A H 0.352303 0.365734 0.330796 0.053 Uiso 1 1 calc R . . . .
C3 C 0.2509(4) 0.4817(2) 0.35343(17) 0.0373(12) Uani 1 1 d . . . . .
C4 C 0.2019(4) 0.5262(2) 0.37323(16) 0.0344(11) Uani 1 1 d . . . . .
C5 C 0.2110(4) 0.4929(3) 0.44267(17) 0.0395(12) Uani 1 1 d . . . . .
H5A H 0.222549 0.452520 0.433929 0.047 Uiso 1 1 calc R . . . .
H5B H 0.161533 0.490582 0.459289 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2989(7) 0.5161(4) 0.4652(3) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.282689 0.556695 0.473018 0.099 Uiso 1 1 calc R . . . .
C7 C 0.3148(9) 0.4803(5) 0.5024(3) 0.114(5) Uani 1 1 d . . . . .
H7A H 0.255548 0.473204 0.511952 0.171 Uiso 1 1 calc GR . . . .
H7B H 0.354956 0.502597 0.520903 0.171 Uiso 1 1 calc GR . . . .
H7C H 0.343721 0.442537 0.497661 0.171 Uiso 1 1 calc GR . . . .
C8 C 0.3787(7) 0.5231(5) 0.4485(3) 0.091(3) Uani 1 1 d . . . . .
H8A H 0.415794 0.487204 0.451945 0.137 Uiso 1 1 calc GR . . . .
H8B H 0.413828 0.556365 0.460097 0.137 Uiso 1 1 calc GR . . . .
H8C H 0.363365 0.530721 0.421792 0.137 Uiso 1 1 calc GR . . . .
C9 C 0.1317(3) 0.5845(2) 0.41005(16) 0.0329(11) Uani 1 1 d . . . . .
C10 C 0.0895(3) 0.6088(2) 0.44375(17) 0.0347(11) Uani 1 1 d . . . . .
C11 C 0.0295(4) 0.5738(3) 0.4634(2) 0.0452(14) Uani 1 1 d . . . . .
H11 H 0.016641 0.534259 0.456075 0.054 Uiso 1 1 calc R . . . .
C12 C -0.0102(5) 0.5981(3) 0.4938(2) 0.0512(16) Uani 1 1 d . . . . .
H12A H -0.051428 0.575016 0.506280 0.061 Uiso 1 1 calc R . . . .
C13 C 0.0100(4) 0.6562(2) 0.5059(2) 0.0426(13) Uani 1 1 d . . . . .
H13 H -0.015211 0.671298 0.527177 0.051 Uiso 1 1 calc R . . . .
C14 C 0.0684(3) 0.6920(2) 0.48615(17) 0.0338(11) Uani 1 1 d . . . . .
C15 C 0.1095(3) 0.6670(2) 0.45487(16) 0.0326(10) Uani 1 1 d . . . . .
H15 H 0.149969 0.689956 0.441925 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0950(4) 0.7533(2) 0.49769(17) 0.0357(11) Uani 1 1 d . . . . .
C17 C -0.0682(3) 0.7972(2) 0.50759(18) 0.0364(12) Uani 1 1 d . . . . .
H17A H -0.085954 0.812778 0.531465 0.044 Uiso 1 1 calc R . . . .
H17B H -0.091556 0.756450 0.504573 0.044 Uiso 1 1 calc R . . . .
C18 C -0.1131(4) 0.8357(3) 0.47464(19) 0.0430(13) Uani 1 1 d . . . . .
H18 H -0.087785 0.876511 0.478056 0.052 Uiso 1 1 calc R . . . .
C19 C -0.2183(5) 0.8387(4) 0.4775(3) 0.066(2) Uani 1 1 d . . . . .
H19A H -0.245186 0.799407 0.473343 0.099 Uiso 1 1 calc GR . . . .
H19B H -0.247185 0.865866 0.458624 0.099 Uiso 1 1 calc GR . . . .
H19C H -0.228961 0.852559 0.502471 0.099 Uiso 1 1 calc GR . . . .
C20 C -0.0889(8) 0.8126(5) 0.4367(2) 0.086(3) Uani 1 1 d . . . . .
H20A H -0.023399 0.819242 0.434739 0.128 Uiso 1 1 calc GR . . . .
H20B H -0.125766 0.833363 0.416433 0.128 Uiso 1 1 calc GR . . . .
H20C H -0.102067 0.770339 0.434831 0.128 Uiso 1 1 calc GR . . . .
C21 C 0.0918(4) 0.8460(2) 0.51667(16) 0.0330(10) Uani 1 1 d . . . . .
C22 C 0.0753(4) 0.9074(2) 0.52854(16) 0.0376(12) Uani 1 1 d . . . . .
C23 C 0.0283(4) 0.9934(3) 0.54955(19) 0.0468(14) Uani 1 1 d . . . . .
H23 H -0.008669 1.023227 0.558719 0.056 Uiso 1 1 calc R . . . .
C24 C 0.1183(4) 0.9985(2) 0.54294(18) 0.0443(14) Uani 1 1 d . . . . .
H24 H 0.154946 1.032947 0.546700 0.053 Uiso 1 1 calc R . . . .
C25 C 0.0502(5) 0.5235(3) 0.25356(19) 0.0503(15) Uani 1 1 d . . . . .
H25 H 0.069802 0.484053 0.251002 0.060 Uiso 1 1 calc R . . . .
C26 C -0.0372(5) 0.5451(3) 0.2419(2) 0.0567(17) Uani 1 1 d . . . . .
H26 H -0.087783 0.523145 0.230382 0.068 Uiso 1 1 calc R . . . .
C27 C 0.0519(4) 0.6185(3) 0.26689(16) 0.0377(12) Uani 1 1 d . . . . .
C28 C 0.0939(4) 0.6737(2) 0.28204(15) 0.0348(11) Uani 1 1 d . . . . .
C29 C -0.0371(4) 0.7486(3) 0.28412(19) 0.0443(13) Uani 1 1 d . . . . .
H29A H -0.071369 0.733509 0.260796 0.053 Uiso 1 1 calc R . . . .
H29B H -0.041237 0.792046 0.283875 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0814(5) 0.7231(4) 0.3195(3) 0.069(2) Uani 1 1 d . . . . .
H30A H -0.084910 0.679250 0.317823 0.082 Uiso 1 1 calc R . . . .
C31 C -0.1805(6) 0.7494(7) 0.3164(3) 0.109(4) Uani 1 1 d . . . . .
H31A H -0.176938 0.792431 0.316367 0.163 Uiso 1 1 calc GR . . . .
H31B H -0.211300 0.736325 0.337803 0.163 Uiso 1 1 calc GR . . . .
H31C H -0.215430 0.735893 0.293196 0.163 Uiso 1 1 calc GR . . . .
C32 C -0.0247(6) 0.7410(5) 0.3558(3) 0.078(2) Uani 1 1 d . . . . .
H32A H 0.035021 0.721004 0.357759 0.117 Uiso 1 1 calc GR . . . .
H32B H -0.057489 0.729675 0.377063 0.117 Uiso 1 1 calc GR . . . .
H32C H -0.015230 0.783627 0.356072 0.117 Uiso 1 1 calc GR . . . .
C33 C 0.1375(4) 0.7618(3) 0.30174(16) 0.0396(12) Uani 1 1 d . . . . .
C34 C 0.1390(4) 0.8264(2) 0.31132(17) 0.0375(12) Uani 1 1 d . . . . .
C35 C 0.0993(4) 0.8693(3) 0.28545(17) 0.0421(13) Uani 1 1 d . . . . .
H35 H 0.072483 0.857298 0.261410 0.051 Uiso 1 1 calc R . . . .
C36 C 0.0995(4) 0.9297(3) 0.29539(18) 0.0417(13) Uani 1 1 d . . . . .
H36 H 0.073040 0.958124 0.278099 0.050 Uiso 1 1 calc R . . . .
C37 C 0.1394(4) 0.9472(3) 0.33132(17) 0.0404(12) Uani 1 1 d . . . . .
H37 H 0.138805 0.987491 0.338196 0.048 Uiso 1 1 calc R . . . .
C38 C 0.1802(4) 0.9052(2) 0.35710(17) 0.0389(12) Uani 1 1 d . . . . .
C39 C 0.1787(4) 0.8445(3) 0.34683(17) 0.0400(12) Uani 1 1 d . . . . .
H39 H 0.204812 0.816085 0.364176 0.048 Uiso 1 1 calc R . . . .
C40 C 0.2182(4) 0.9216(2) 0.39583(17) 0.0379(12) Uani 1 1 d . . . . .
C41 C 0.3294(4) 1.0072(3) 0.38180(18) 0.0447(14) Uani 1 1 d . . . . .
H41A H 0.319839 1.049036 0.388006 0.054 Uiso 1 1 calc R . . . .
H41B H 0.304062 1.000959 0.355436 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4337(4) 0.9939(3) 0.3861(2) 0.0495(15) Uani 1 1 d . . . . .
H42 H 0.459539 1.003350 0.412318 0.059 Uiso 1 1 calc R . . . .
C43 C 0.4532(6) 0.9275(4) 0.3784(3) 0.078(3) Uani 1 1 d . . . . .
H43A H 0.423803 0.902940 0.396048 0.118 Uiso 1 1 calc GR . . . .
H43B H 0.519768 0.920540 0.381633 0.118 Uiso 1 1 calc GR . . . .
H43C H 0.428394 0.917536 0.352806 0.118 Uiso 1 1 calc GR . . . .
C44 C 0.4811(6) 1.0341(5) 0.3590(3) 0.082(3) Uani 1 1 d . . . . .
H44A H 0.467357 1.019596 0.333325 0.122 Uiso 1 1 calc GR . . . .
H44B H 0.547833 1.033699 0.365938 0.122 Uiso 1 1 calc GR . . . .
H44C H 0.458102 1.074419 0.360540 0.122 Uiso 1 1 calc GR . . . .
C45 C 0.2878(3) 0.9664(2) 0.44506(16) 0.0324(10) Uani 1 1 d . . . . .
C46 C 0.3399(3) 1.0033(2) 0.47459(16) 0.0336(11) Uani 1 1 d . . . . .
C47 C 0.4158(4) 1.0716(3) 0.51044(18) 0.0408(12) Uani 1 1 d . . . . .
H47 H 0.450044 1.105672 0.518447 0.049 Uiso 1 1 calc R . . . .
C48 C 0.3879(4) 1.0272(2) 0.53339(18) 0.0378(12) Uani 1 1 d . . . . .
H48 H 0.398134 1.026157 0.559888 0.045 Uiso 1 1 calc R . . . .
C49 C 0.3318(5) 0.5894(3) 0.22218(16) 0.0448(13) Uani 1 1 d . . . . .
H49 H 0.284116 0.574698 0.204607 0.054 Uiso 1 1 calc R . . . .
C50 C 0.4180(5) 0.6079(3) 0.21351(19) 0.0482(14) Uani 1 1 d . . . . .
H50 H 0.439942 0.608043 0.189652 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4070(4) 0.6180(2) 0.27476(17) 0.0376(12) Uani 1 1 d . . . . .
C52 C 0.4219(4) 0.6296(2) 0.31550(16) 0.0354(11) Uani 1 1 d . . . . .
C53 C 0.5622(4) 0.6986(3) 0.3277(2) 0.0460(14) Uani 1 1 d . . . . .
H53A H 0.599236 0.679506 0.309690 0.055 Uiso 1 1 calc R . . . .
H53B H 0.604353 0.709951 0.350019 0.055 Uiso 1 1 calc R . . . .
C54 C 0.5142(5) 0.7554(3) 0.3094(2) 0.0576(18) Uani 1 1 d . . . . .
H54 H 0.474249 0.743389 0.286267 0.069 Uiso 1 1 calc R . . . .
C55 C 0.5886(7) 0.7983(5) 0.2980(4) 0.096(4) Uani 1 1 d . . . . .
H55A H 0.621105 0.816141 0.320543 0.144 Uiso 1 1 calc GR . . . .
H55B H 0.559247 0.829274 0.281938 0.144 Uiso 1 1 calc GR . . . .
H55C H 0.632520 0.776754 0.284503 0.144 Uiso 1 1 calc GR . . . .
C56 C 0.4513(5) 0.7847(3) 0.3374(3) 0.067(2) Uani 1 1 d . . . . .
H56A H 0.401842 0.757482 0.342009 0.101 Uiso 1 1 calc GR . . . .
H56B H 0.424591 0.821175 0.326483 0.101 Uiso 1 1 calc GR . . . .
H56C H 0.488556 0.793594 0.361069 0.101 Uiso 1 1 calc GR . . . .
C57 C 0.4595(4) 0.6521(3) 0.37509(15) 0.0369(11) Uani 1 1 d . . . . .
C58 C 0.5132(4) 0.6739(3) 0.41049(16) 0.0371(11) Uani 1 1 d . . . . .
C59 C 0.6042(4) 0.6550(3) 0.42126(18) 0.0451(13) Uani 1 1 d . . . . .
H59 H 0.633748 0.628980 0.405746 0.054 Uiso 1 1 calc R . . . .
C60 C 0.6512(4) 0.6752(3) 0.45548(19) 0.0440(13) Uani 1 1 d . . . . .
H60 H 0.712866 0.663436 0.462706 0.053 Uiso 1 1 calc R . . . .
C61 C 0.6055(4) 0.7130(3) 0.47896(18) 0.0397(12) Uani 1 1 d . . . . .
H61 H 0.637362 0.726851 0.501687 0.048 Uiso 1 1 calc R . . . .
C62 C 0.5131(4) 0.7303(2) 0.46882(16) 0.0349(11) Uani 1 1 d . . . . .
C63 C 0.4667(4) 0.7107(2) 0.43463(17) 0.0372(11) Uani 1 1 d . . . . .
H63 H 0.404698 0.721924 0.427629 0.045 Uiso 1 1 calc R . . . .
C64 C 0.4635(3) 0.7724(2) 0.49245(15) 0.0312(10) Uani 1 1 d . . . . .
C65 C 0.4910(4) 0.7173(2) 0.55623(17) 0.0384(12) Uani 1 1 d . . . . .
H65A H 0.520672 0.732202 0.580474 0.046 Uiso 0.7 1 calc R . P A 1
H65B H 0.536647 0.693265 0.544631 0.046 Uiso 0.7 1 calc R . P A 1
H65C H 0.555310 0.707489 0.552485 0.046 Uiso 0.3 1 calc R . P B 2
H65D H 0.491326 0.730699 0.582421 0.046 Uiso 0.3 1 calc R . P B 2
C66 C 0.4048(7) 0.6776(4) 0.5631(3) 0.039(2) Uani 0.7 1 d . . P C 1
H66 H 0.362544 0.700920 0.577435 0.047 Uiso 0.7 1 calc R . P C 1
C67 C 0.4435(10) 0.6237(5) 0.5878(4) 0.065(3) Uani 0.7 1 d . . P C 1
H67A H 0.483876 0.600098 0.573710 0.097 Uiso 0.7 1 calc GR . P C 1
H67B H 0.392186 0.599428 0.594184 0.097 Uiso 0.7 1 calc GR . P C 1
H67C H 0.478415 0.638316 0.610730 0.097 Uiso 0.7 1 calc GR . P C 1
C68 C 0.3505(7) 0.6556(4) 0.5264(3) 0.049(2) Uani 0.7 1 d . . P C 1
H68A H 0.326659 0.689442 0.511496 0.073 Uiso 0.7 1 calc GR . P C 1
H68B H 0.299188 0.630915 0.532327 0.073 Uiso 0.7 1 calc GR . P C 1
H68C H 0.391387 0.632611 0.512209 0.073 Uiso 0.7 1 calc GR . P C 1
C69 C 0.4386(17) 0.6647(12) 0.5520(7) 0.044(5) Uani 0.3 1 d . U P C 2
H69 H 0.433475 0.654590 0.524840 0.053 Uiso 0.3 1 calc R . P C 2
C70 C 0.482(2) 0.6125(14) 0.5725(9) 0.068(9) Uani 0.3 1 d . U P C 2
H70A H 0.548935 0.614493 0.572660 0.102 Uiso 0.3 1 calc GR . P C 2
H70B H 0.458989 0.576283 0.559982 0.102 Uiso 0.3 1 calc GR . P C 2
H70C H 0.466311 0.612553 0.598294 0.102 Uiso 0.3 1 calc GR . P C 2
C71 C 0.3408(17) 0.6759(11) 0.5612(9) 0.060(6) Uani 0.3 1 d . U P C 2
H71A H 0.342613 0.699494 0.584056 0.091 Uiso 0.3 1 calc GR . P C 2
H71B H 0.310437 0.638295 0.564901 0.091 Uiso 0.3 1 calc GR . P C 2
H71C H 0.306346 0.697243 0.540478 0.091 Uiso 0.3 1 calc GR . P C 2
C72 C 0.4096(4) 0.8154(2) 0.53982(15) 0.0323(10) Uani 1 1 d . . . . .
C73 C 0.3757(4) 0.8357(2) 0.57498(16) 0.0346(11) Uani 1 1 d . . . . .
C74 C 0.3361(4) 0.8515(3) 0.63259(18) 0.0427(13) Uani 1 1 d . . . . .
H74 H 0.331983 0.848528 0.658649 0.051 Uiso 1 1 calc R . . . .
C75 C 0.2883(4) 0.8895(3) 0.60772(18) 0.0438(13) Uani 1 1 d . . . . .
H75 H 0.244946 0.917744 0.614242 0.053 Uiso 1 1 calc R . . . .
F11 F 0.2301(4) 0.2651(2) 0.44806(14) 0.0738(13) Uani 1 1 d . . . . .
F12 F 0.1924(3) 0.3545(3) 0.47211(14) 0.0792(14) Uani 1 1 d . . . . .
F13 F 0.1385(4) 0.3300(3) 0.41117(16) 0.099(2) Uani 1 1 d . . . . .
F14 F 0.2928(3) 0.35084(17) 0.42678(13) 0.0590(10) Uani 1 1 d . . . . .
B1 B 0.2111(6) 0.3241(4) 0.4389(3) 0.059(2) Uani 1 1 d . . . . .
F21 F -0.0518(4) 0.9429(3) 0.62114(16) 0.0976(19) Uani 1 1 d . . . . .
F22 F -0.0728(4) 0.8483(2) 0.60190(17) 0.0878(16) Uani 1 1 d . . . . .
F23 F -0.1640(3) 0.9175(3) 0.57194(13) 0.0830(16) Uani 1 1 d . . . . .
F24 F -0.1812(3) 0.8991(2) 0.63432(12) 0.0647(11) Uani 1 1 d . . . . .
B2 B -0.1148(5) 0.9045(5) 0.6089(3) 0.059(2) Uani 1 1 d . . . . .
N101 N 0.3803(4) 1.1538(2) 0.41796(18) 0.0510(13) Uani 1 1 d . . . . .
C102 C 0.2723(5) 1.2212(3) 0.3720(2) 0.0614(18) Uani 1 1 d . . . . .
H10A H 0.289469 1.217284 0.346593 0.092 Uiso 1 1 calc GR . . . .
H10B H 0.279449 1.262292 0.380082 0.092 Uiso 1 1 calc GR . . . .
H10C H 0.208163 1.209111 0.372458 0.092 Uiso 1 1 calc GR . . . .
C101 C 0.3344(6) 1.1823(3) 0.3984(2) 0.0622(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.101(5) . ?
Ni1 N3 2.112(5) . ?
Ni1 N11 2.086(5) . ?
Ni1 N13 2.078(5) . ?
Ni1 N21 2.122(5) . ?
Ni1 N23 2.083(5) . ?
Ni2 N7 2.062(4) . ?
Ni2 N9 2.087(5) . ?
Ni2 N17 2.063(5) . ?
Ni2 N19 2.079(4) . ?
Ni2 N27 2.082(5) . ?
Ni2 N29 2.081(5) . ?
N1 C1 1.368(8) . ?
N1 C3 1.335(8) . ?
N2 H2 0.8600 . ?
N2 C2 1.401(8) . ?
N2 C3 1.336(7) . ?
N3 N4 1.359(6) . ?
N3 C4 1.315(7) . ?
N4 C9 1.308(7) . ?
N5 C4 1.363(8) . ?
N5 C5 1.465(7) . ?
N5 C9 1.384(7) . ?
N6 N7 1.366(6) . ?
N6 C16 1.289(7) . ?
N7 C21 1.315(7) . ?
N8 C16 1.385(7) . ?
N8 C17 1.473(6) . ?
N8 C21 1.373(7) . ?
N9 C22 1.319(7) . ?
N9 C24 1.375(7) . ?
N10 H10 0.8600 . ?
N10 C22 1.334(8) . ?
N10 C23 1.386(8) . ?
N11 C25 1.375(8) . ?
N11 C27 1.322(8) . ?
N12 H12 0.8600 . ?
N12 C26 1.387(9) . ?
N12 C27 1.366(7) . ?
N13 N14 1.358(6) . ?
N13 C28 1.314(7) . ?
N14 C33 1.326(7) . ?
N15 C28 1.361(7) . ?
N15 C29 1.452(7) . ?
N15 C33 1.371(7) . ?
N16 N17 1.377(6) . ?
N16 C40 1.330(8) . ?
N17 C45 1.296(7) . ?
N18 C40 1.388(7) . ?
N18 C41 1.473(7) . ?
N18 C45 1.349(7) . ?
N19 C46 1.328(7) . ?
N19 C48 1.378(7) . ?
N20 H20 0.8600 . ?
N20 C46 1.358(7) . ?
N20 C47 1.363(8) . ?
N21 C49 1.367(8) . ?
N21 C51 1.312(7) . ?
N22 H22 0.8600 . ?
N22 C50 1.376(8) . ?
N22 C51 1.353(8) . ?
N23 N24 1.373(7) . ?
N23 C52 1.308(7) . ?
N24 C57 1.299(8) . ?
N25 C52 1.354(7) . ?
N25 C53 1.484(8) . ?
N25 C57 1.398(7) . ?
N26 N27 1.381(6) . ?
N26 C64 1.291(7) . ?
N27 C72 1.324(7) . ?
N28 C64 1.377(7) . ?
N28 C65 1.462(7) . ?
N28 C72 1.347(7) . ?
N29 C73 1.352(7) . ?
N29 C75 1.371(8) . ?
N30 H30 0.8600 . ?
N30 C73 1.336(7) . ?
N30 C74 1.385(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.440(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.504(9) . ?
C6 H6 0.9800 . ?
C6 C7 1.532(12) . ?
C6 C8 1.351(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.493(8) . ?
C10 C11 1.400(8) . ?
C10 C15 1.375(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(9) . ?
C12 H12A 0.9300 . ?
C12 C13 1.384(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(8) . ?
C14 C15 1.421(8) . ?
C14 C16 1.462(7) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.528(8) . ?
C18 H18 0.9800 . ?
C18 C19 1.524(9) . ?
C18 C20 1.510(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.457(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.341(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.362(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.446(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.567(11) . ?
C30 H30A 0.9800 . ?
C30 C31 1.528(12) . ?
C30 C32 1.493(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.477(8) . ?
C34 C35 1.398(8) . ?
C34 C39 1.377(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(8) . ?
C38 C39 1.399(8) . ?
C38 C40 1.460(8) . ?
C39 H39 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.515(8) . ?
C42 H42 0.9800 . ?
C42 C43 1.533(11) . ?
C42 C44 1.525(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.465(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(8) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.369(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.452(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.548(9) . ?
C54 H54 0.9800 . ?
C54 C55 1.518(10) . ?
C54 C56 1.554(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.475(7) . ?
C58 C59 1.383(8) . ?
C58 C63 1.402(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.389(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.395(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(7) . ?
C62 C63 1.382(8) . ?
C62 C64 1.486(7) . ?
C63 H63 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C65 H65D 0.9700 . ?
C65 C66 1.560(11) . ?
C65 C69 1.39(2) . ?
C66 H66 0.9800 . ?
C66 C67 1.548(13) . ?
C66 C68 1.514(14) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9800 . ?
C69 C70 1.47(4) . ?
C69 C71 1.49(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.453(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.350(8) . ?
C75 H75 0.9300 . ?
F11 B1 1.374(10) . ?
F12 B1 1.403(11) . ?
F13 B1 1.353(10) . ?
F14 B1 1.421(10) . ?
F21 B2 1.284(11) . ?
F22 B2 1.421(10) . ?
F23 B2 1.440(9) . ?
F24 B2 1.382(9) . ?
N101 C101 1.102(9) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C102 C101 1.490(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
N1 Ni1 N3 78.11(18) . . ?
N1 Ni1 N21 98.66(19) . . ?
N3 Ni1 N21 165.95(19) . . ?
N11 Ni1 N1 99.41(19) . . ?
N11 Ni1 N3 91.78(19) . . ?
N11 Ni1 N21 102.3(2) . . ?
N13 Ni1 N1 169.7(2) . . ?
N13 Ni1 N3 91.79(19) . . ?
N13 Ni1 N11 78.62(19) . . ?
N13 Ni1 N21 91.6(2) . . ?
N13 Ni1 N23 92.17(18) . . ?
N23 Ni1 N1 89.57(18) . . ?
N23 Ni1 N3 87.98(19) . . ?
N23 Ni1 N11 170.77(19) . . ?
N23 Ni1 N21 78.28(19) . . ?
N7 Ni2 N9 78.95(18) . . ?
N7 Ni2 N17 91.35(19) . . ?
N7 Ni2 N19 167.62(18) . . ?
N7 Ni2 N27 90.23(17) . . ?
N7 Ni2 N29 89.86(19) . . ?
N17 Ni2 N9 94.30(19) . . ?
N17 Ni2 N19 78.31(18) . . ?
N17 Ni2 N27 94.88(19) . . ?
N17 Ni2 N29 173.72(19) . . ?
N19 Ni2 N9 94.91(18) . . ?
N19 Ni2 N27 97.34(18) . . ?
N19 Ni2 N29 101.16(18) . . ?
N27 Ni2 N9 165.96(19) . . ?
N29 Ni2 N9 91.98(18) . . ?
N29 Ni2 N27 78.95(18) . . ?
C1 N1 Ni1 140.2(4) . . ?
C3 N1 Ni1 112.4(4) . . ?
C3 N1 C1 106.5(5) . . ?
C2 N2 H2 126.1 . . ?
C3 N2 H2 126.1 . . ?
C3 N2 C2 107.7(5) . . ?
N4 N3 Ni1 135.7(3) . . ?
C4 N3 Ni1 112.1(4) . . ?
C4 N3 N4 109.5(5) . . ?
C9 N4 N3 106.1(4) . . ?
C4 N5 C5 128.6(5) . . ?
C4 N5 C9 103.7(4) . . ?
C9 N5 C5 126.8(5) . . ?
C16 N6 N7 107.6(4) . . ?
N6 N7 Ni2 136.8(4) . . ?
C21 N7 Ni2 114.1(3) . . ?
C21 N7 N6 108.4(4) . . ?
C16 N8 C17 130.3(4) . . ?
C21 N8 C16 104.0(4) . . ?
C21 N8 C17 125.0(4) . . ?
C22 N9 Ni2 113.5(4) . . ?
C22 N9 C24 107.0(5) . . ?
C24 N9 Ni2 139.3(4) . . ?
C22 N10 H10 126.5 . . ?
C22 N10 C23 107.0(5) . . ?
C23 N10 H10 126.5 . . ?
C25 N11 Ni1 140.1(5) . . ?
C27 N11 Ni1 112.3(4) . . ?
C27 N11 C25 106.8(5) . . ?
C26 N12 H12 127.1 . . ?
C27 N12 H12 127.1 . . ?
C27 N12 C26 105.8(6) . . ?
N14 N13 Ni1 136.2(4) . . ?
C28 N13 Ni1 113.1(4) . . ?
C28 N13 N14 108.9(5) . . ?
C33 N14 N13 106.1(4) . . ?
C28 N15 C29 127.1(5) . . ?
C28 N15 C33 103.9(5) . . ?
C33 N15 C29 127.1(5) . . ?
C40 N16 N17 106.4(4) . . ?
N16 N17 Ni2 135.4(4) . . ?
C45 N17 Ni2 115.6(4) . . ?
C45 N17 N16 107.8(5) . . ?
C40 N18 C41 127.7(5) . . ?
C45 N18 C40 103.5(4) . . ?
C45 N18 C41 128.3(4) . . ?
C46 N19 Ni2 113.3(3) . . ?
C46 N19 C48 107.1(5) . . ?
C48 N19 Ni2 139.5(4) . . ?
C46 N20 H20 126.4 . . ?
C46 N20 C47 107.1(5) . . ?
C47 N20 H20 126.4 . . ?
C49 N21 Ni1 142.3(4) . . ?
C51 N21 Ni1 112.0(4) . . ?
C51 N21 C49 105.7(5) . . ?
C50 N22 H22 126.4 . . ?
C51 N22 H22 126.4 . . ?
C51 N22 C50 107.1(5) . . ?
N24 N23 Ni1 134.7(4) . . ?
C52 N23 Ni1 114.5(4) . . ?
C52 N23 N24 109.9(4) . . ?
C57 N24 N23 105.7(5) . . ?
C52 N25 C53 126.0(5) . . ?
C52 N25 C57 104.1(5) . . ?
C57 N25 C53 125.5(5) . . ?
C64 N26 N27 105.9(4) . . ?
N26 N27 Ni2 135.9(3) . . ?
C72 N27 Ni2 113.2(4) . . ?
C72 N27 N26 107.9(4) . . ?
C64 N28 C65 128.2(5) . . ?
C72 N28 C64 103.7(4) . . ?
C72 N28 C65 126.9(5) . . ?
C73 N29 Ni2 113.0(4) . . ?
C73 N29 C75 104.9(5) . . ?
C75 N29 Ni2 141.2(4) . . ?
C73 N30 H30 126.2 . . ?
C73 N30 C74 107.7(5) . . ?
C74 N30 H30 126.2 . . ?
N1 C1 H1 125.0 . . ?
C2 C1 N1 109.9(5) . . ?
C2 C1 H1 125.0 . . ?
N2 C2 H2A 127.3 . . ?
C1 C2 N2 105.3(5) . . ?
C1 C2 H2A 127.3 . . ?
N1 C3 N2 110.5(5) . . ?
N1 C3 C4 117.1(5) . . ?
N2 C3 C4 132.5(6) . . ?
N3 C4 N5 109.4(5) . . ?
N3 C4 C3 117.4(5) . . ?
N5 C4 C3 133.2(5) . . ?
N5 C5 H5A 109.0 . . ?
N5 C5 H5B 109.0 . . ?
N5 C5 C6 113.1(5) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6 104.8 . . ?
C5 C6 C7 107.9(6) . . ?
C7 C6 H6 104.8 . . ?
C8 C6 C5 120.7(10) . . ?
C8 C6 H6 104.8 . . ?
C8 C6 C7 112.3(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 N5 111.2(5) . . ?
N4 C9 C10 124.3(5) . . ?
N5 C9 C10 124.5(5) . . ?
C11 C10 C9 121.2(5) . . ?
C15 C10 C9 118.6(5) . . ?
C15 C10 C11 120.2(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12A 119.4 . . ?
C11 C12 C13 121.2(6) . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 C16 123.1(5) . . ?
C15 C14 C16 117.7(5) . . ?
C10 C15 C14 120.0(5) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N6 C16 N8 110.7(5) . . ?
N6 C16 C14 123.6(5) . . ?
N8 C16 C14 125.7(5) . . ?
N8 C17 H17A 109.3 . . ?
N8 C17 H17B 109.3 . . ?
N8 C17 C18 111.4(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18 107.9 . . ?
C19 C18 C17 108.0(5) . . ?
C19 C18 H18 107.9 . . ?
C20 C18 C17 111.3(6) . . ?
C20 C18 H18 107.9 . . ?
C20 C18 C19 113.6(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 N8 109.2(4) . . ?
N7 C21 C22 116.9(5) . . ?
N8 C21 C22 133.8(5) . . ?
N9 C22 N10 110.6(5) . . ?
N9 C22 C21 116.3(5) . . ?
N10 C22 C21 133.0(5) . . ?
N10 C23 H23 126.5 . . ?
C24 C23 N10 106.9(5) . . ?
C24 C23 H23 126.5 . . ?
N9 C24 H24 125.7 . . ?
C23 C24 N9 108.5(5) . . ?
C23 C24 H24 125.7 . . ?
N11 C25 H25 125.6 . . ?
C26 C25 N11 108.8(6) . . ?
C26 C25 H25 125.6 . . ?
N12 C26 H26 126.3 . . ?
C25 C26 N12 107.3(6) . . ?
C25 C26 H26 126.3 . . ?
N11 C27 N12 111.2(5) . . ?
N11 C27 C28 117.4(5) . . ?
N12 C27 C28 131.4(6) . . ?
N13 C28 N15 110.1(5) . . ?
N13 C28 C27 116.3(5) . . ?
N15 C28 C27 133.6(5) . . ?
N15 C29 H29A 109.8 . . ?
N15 C29 H29B 109.8 . . ?
N15 C29 C30 109.5(5) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 C29 105.1(7) . . ?
C31 C30 H30A 109.6 . . ?
C32 C30 C29 111.0(7) . . ?
C32 C30 H30A 109.6 . . ?
C32 C30 C31 111.8(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 N15 110.9(5) . . ?
N14 C33 C34 123.5(5) . . ?
N15 C33 C34 125.6(5) . . ?
C35 C34 C33 121.4(5) . . ?
C39 C34 C33 119.2(5) . . ?
C39 C34 C35 119.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 C40 122.1(5) . . ?
C39 C38 C40 118.5(5) . . ?
C34 C39 C38 120.8(5) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
N16 C40 N18 110.1(5) . . ?
N16 C40 C38 122.8(5) . . ?
N18 C40 C38 127.0(5) . . ?
N18 C41 H41A 109.2 . . ?
N18 C41 H41B 109.2 . . ?
N18 C41 C42 112.2(5) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42 108.5 . . ?
C41 C42 C43 111.6(6) . . ?
C41 C42 C44 109.0(7) . . ?
C43 C42 H42 108.5 . . ?
C44 C42 H42 108.5 . . ?
C44 C42 C43 110.7(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N17 C45 N18 112.2(4) . . ?
N17 C45 C46 115.2(5) . . ?
N18 C45 C46 132.7(5) . . ?
N19 C46 N20 110.2(5) . . ?
N19 C46 C45 116.7(5) . . ?
N20 C46 C45 133.0(5) . . ?
N20 C47 H47 126.2 . . ?
N20 C47 C48 107.6(5) . . ?
C48 C47 H47 126.2 . . ?
N19 C48 H48 126.0 . . ?
C47 C48 N19 107.9(5) . . ?
C47 C48 H48 126.0 . . ?
N21 C49 H49 124.9 . . ?
N21 C49 C50 110.2(5) . . ?
C50 C49 H49 124.9 . . ?
N22 C50 H50 127.3 . . ?
C49 C50 N22 105.3(5) . . ?
C49 C50 H50 127.3 . . ?
N21 C51 N22 111.6(5) . . ?
N21 C51 C52 118.4(5) . . ?
N22 C51 C52 129.9(5) . . ?
N23 C52 N25 109.3(5) . . ?
N23 C52 C51 116.1(5) . . ?
N25 C52 C51 134.6(5) . . ?
N25 C53 H53A 109.5 . . ?
N25 C53 H53B 109.5 . . ?
N25 C53 C54 110.9(5) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54 108.4 . . ?
C53 C54 C56 109.8(6) . . ?
C55 C54 C53 109.4(6) . . ?
C55 C54 H54 108.4 . . ?
C55 C54 C56 112.1(8) . . ?
C56 C54 H54 108.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N24 C57 N25 111.0(5) . . ?
N24 C57 C58 125.0(5) . . ?
N25 C57 C58 124.0(5) . . ?
C59 C58 C57 121.3(5) . . ?
C59 C58 C63 120.6(5) . . ?
C63 C58 C57 117.9(5) . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(5) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(5) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C64 122.2(5) . . ?
C63 C62 C61 119.3(5) . . ?
C63 C62 C64 118.4(5) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(5) . . ?
C62 C63 H63 120.0 . . ?
N26 C64 N28 112.2(5) . . ?
N26 C64 C62 122.7(5) . . ?
N28 C64 C62 125.1(5) . . ?
N28 C65 H65A 109.5 . . ?
N28 C65 H65B 109.5 . . ?
N28 C65 H65C 107.8 . . ?
N28 C65 H65D 107.8 . . ?
N28 C65 C66 110.6(5) . . ?
H65A C65 H65B 108.1 . . ?
H65C C65 H65D 107.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C69 C65 N28 118.0(11) . . ?
C69 C65 H65C 107.8 . . ?
C69 C65 H65D 107.8 . . ?
C65 C66 H66 108.9 . . ?
C67 C66 C65 106.6(8) . . ?
C67 C66 H66 108.9 . . ?
C68 C66 C65 113.0(8) . . ?
C68 C66 H66 108.9 . . ?
C68 C66 C67 110.4(8) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C69 H69 106.2 . . ?
C65 C69 C70 115(2) . . ?
C65 C69 C71 110(2) . . ?
C70 C69 H69 106.2 . . ?
C70 C69 C71 112(2) . . ?
C71 C69 H69 106.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N27 C72 N28 110.3(5) . . ?
N27 C72 C73 116.7(5) . . ?
N28 C72 C73 132.8(5) . . ?
N29 C73 C72 116.1(5) . . ?
N30 C73 N29 110.8(5) . . ?
N30 C73 C72 133.0(5) . . ?
N30 C74 H74 127.1 . . ?
C75 C74 N30 105.8(5) . . ?
C75 C74 H74 127.1 . . ?
N29 C75 H75 124.6 . . ?
C74 C75 N29 110.8(5) . . ?
C74 C75 H75 124.6 . . ?
F11 B1 F12 108.4(7) . . ?
F11 B1 F14 108.8(7) . . ?
F12 B1 F14 106.8(6) . . ?
F13 B1 F11 112.2(7) . . ?
F13 B1 F12 110.8(7) . . ?
F13 B1 F14 109.6(7) . . ?
F21 B2 F22 110.4(6) . . ?
F21 B2 F23 115.2(8) . . ?
F21 B2 F24 110.4(8) . . ?
F22 B2 F23 101.2(7) . . ?
F24 B2 F22 111.8(7) . . ?
F24 B2 F23 107.6(5) . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
N101 C101 C102 179.7(10) . . ?

