# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_jj2-057-bph4-dcm-ether-blocks-redabs
_database_code_depnum_ccdc_archive 'CCDC 2393551'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 N6 Zn, 2(C24 H20 B), 3[CH2Cl2]'
_chemical_formula_sum            'C123 H94 B2 Cl6 N6 Zn'
_chemical_formula_weight         1955.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H88 B2 N6 Zn O'
_chemical_oxdiff_usercomment     
'DCM ether crystals with high conc 0.05g in 3 mL DCM block crystals different space group'
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 '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                   27.5951(2)
_cell_length_b                   13.48310(10)
_cell_length_c                   29.7605(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.5370(10)
_cell_angle_gamma                90
_cell_volume                     10072.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45139
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7790
_cell_measurement_theta_min      3.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 7 10 0.0756
-16 3 11 0.0692
-12 -6 10 0.0899
-9 8 3 0.0632
12 -2 7 0.0811
-15 0 -3 0.0729
17 2 -1 0.0726
11 -6 -12 0.0538
13 -6 -10 0.0511
13 -5 -11 0.0501
14 5 -11 0.0804
13 -5 -13 0.0532
1 7 9 0.1189
-17 -1 3 0.0655
-14 -2 -3 0.0709
-13 5 13 0.0751
-9 5 -6 0.1073
7 -5 9 0.0811
14 -4 2 0.0703
-17 2 3 0.0575
-6 -5 16 0.1053
-1 -7 11 0.0970

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.125
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.0000 7.0000 9.9999 0.0699 -0.2622 -0.9882
-16.0000 3.0000 11.0000 -0.1245 0.2757 -0.9335
-12.0000 -6.0000 10.0002 0.0294 0.9795 -0.1649
-9.0000 8.0000 2.9999 -0.2623 -0.4562 -0.9028
12.0000 -2.0000 6.9999 0.9033 -0.0649 0.4211
-15.0000 -0.0000 -2.9999 -0.8144 0.3716 -0.4538
17.0000 2.0000 -1.0002 0.6819 -0.6514 0.4529
11.0000 -6.0000 -12.0000 -0.1362 0.1223 0.9878
13.0000 -6.0000 -10.0000 0.0575 0.0901 1.0208
13.0000 -5.0000 -11.0000 0.0007 -0.0121 0.9695
14.0000 5.0000 -11.0002 0.0084 -0.9528 0.3180
13.0000 -5.0000 -13.0000 -0.1056 -0.0337 1.0038
1.0000 7.0000 8.9998 0.4970 -0.5693 -0.6005
-17.0000 -1.0000 3.0001 -0.5791 0.5817 -0.5558
-14.0000 -2.0000 -2.9998 -0.7636 0.5274 -0.2831
-13.0000 5.0000 13.0000 0.1056 0.0337 -1.0038
-9.0000 5.0000 -6.0000 -0.7300 -0.2793 -0.5428
7.0000 -5.0000 9.0000 0.8022 0.3655 0.4238
14.0000 -4.0000 1.9999 0.7320 0.0100 0.7114
-17.0000 2.0000 3.0001 -0.5899 0.3076 -0.7613
-6.0000 -5.0000 16.0001 0.6068 0.7913 -0.1343
-1.0000 -7.0000 11.0001 0.5664 0.7854 0.2570

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            68269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.067
_diffrn_reflns_theta_min         3.676
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -77.00   0.50    0.73    --  -48.17-125.00 -60.00   84
  2  ω   -118.00 -78.00   0.50    0.73    --  -48.17-125.00   0.00   80
  3  ω   -108.00 -82.00   0.50    2.92    --  -86.25 -15.00  60.00   52
  4  ω    -44.00  22.00   0.50    0.73    --  -48.17  38.00 120.00  132
  5  ω    -47.00 -17.00   0.50    2.92    --  -86.25  45.00  60.00   60
  6  ω    -54.00 -27.00   0.50    2.92    --  -86.25  61.00 -90.00   54
  7  ω    -30.00  22.00   0.50    0.73    --  -48.17  19.00-180.00  104
  8  ω    -42.00 -15.00   0.50    2.92    --  -86.25  45.00-180.00   54
  9  ω    -84.00 -15.00   0.50    0.73    --  -48.17 125.00-150.00  138
 10  ω    -18.00  27.00   0.50    0.73    --   48.17 -19.00 -30.00   90
 11  ω    -14.00  44.00   0.50    0.73    --   48.17 -38.00 -90.00  116
 12  ω     64.00  90.00   0.50    0.73    --   48.17-125.00  30.00   52
 13  ω     43.00  70.00   0.50    2.92    --  107.75 -61.00  60.00   54
 14  ω     80.00 106.00   0.50    2.92    --  107.75 -94.00 120.00   52
 15  ω     77.00 106.00   0.50    2.92    --  107.75 -94.00  60.00   58
 16  ω     62.00 104.00   0.50    2.92    --  107.75 -94.00  90.00   84
 17  ω     49.00 102.00   0.50    2.92    --  107.75 -94.00 150.00  106
 18  ω     46.00  98.00   0.50    2.92    --  107.75 -77.00 150.00  104
 19  ω     42.00  68.00   0.50    2.92    --  107.75 -77.00 120.00   52
 20  ω     43.00  69.00   0.50    2.92    --  107.75 -94.00  60.00   52
 21  ω     41.00  70.00   0.50    2.92    --  107.75 -61.00  30.00   58
 22  ω     45.00  99.00   0.50    2.92    --  107.75 -94.00  30.00  108
 23  ω     44.00 103.00   0.50    2.92    --  107.75 -94.00 -60.00  118
 24  ω     80.00 106.00   0.50    2.92    --  107.75 -94.00-120.00   52
 25  ω     81.00 106.00   0.50    2.92    --  107.75 -94.00-150.00   50
 26  ω     81.00 106.00   0.50    2.92    --  107.75 -94.00-180.00   50
 27  ω     55.00  94.00   0.50    2.92    --  107.75 -94.00 -90.00   78
 28  ω     73.00  99.00   0.50    2.92    --  107.75 -77.00 -60.00   52
 29  ω     46.00  72.00   0.50    2.92    --  107.75 -94.00-150.00   52
 30  ω     42.00  68.00   0.50    2.92    --  107.75 -94.00-180.00   52
 31  ω     38.00  73.00   0.50    2.92    --  107.75 -94.00-120.00   70
 32  ω     36.00  61.00   0.50    2.92    --  107.75 -61.00 -60.00   50
 33  ω     37.00  69.00   0.50    2.92    --  107.75 -61.00-120.00   64
 34  ω     39.00  65.00   0.50    2.92    --  107.75 -61.00-180.00   52
 35  ω     97.00 177.00   0.50    2.92    --  107.75  15.00-180.00  160
 36  ω    111.00 171.00   0.50    2.92    --  107.75  15.00 -60.00  120
 37  ω    104.00 175.00   0.50    2.92    --  107.75  30.00  60.00  142
 38  ω    119.00 160.00   0.50    2.92    --  107.75 125.00   0.00   82
 39  ω    101.00 172.00   0.50    2.92    --  107.75  30.00 -30.00  142
 40  ω    102.00 175.00   0.50    2.92    --  107.75  30.00-150.00  146
 41  ω    109.00 159.00   0.50    2.92    --  107.75  30.00  30.00  100
 42  ω     98.00 153.00   0.50    2.92    --  107.75  15.00 120.00  110
 43  ω     36.00  62.00   0.50    2.92    --  107.75 -61.00  90.00   52
 44  ω     36.00 106.00   0.50    2.92    --  107.75 -98.00  10.57  140
 45  ω     40.00  66.00   0.50    2.92    --  107.75 -77.00 -30.00   52
 46  ω   -116.00 -81.00   0.50    0.73    --  -48.17-125.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0436611000
_diffrn_orient_matrix_UB_12      -0.0036017000
_diffrn_orient_matrix_UB_13      0.0531705000
_diffrn_orient_matrix_UB_21      -0.0269347000
_diffrn_orient_matrix_UB_22      -0.0913716000
_diffrn_orient_matrix_UB_23      0.0108014000
_diffrn_orient_matrix_UB_31      0.0336908000
_diffrn_orient_matrix_UB_32      -0.0685142000
_diffrn_orient_matrix_UB_33      -0.0171730000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9886
_reflns_number_total             10656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.000068(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.038
_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)+(0.0487P)²+5.8860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          
;
 There were a number of electron density peaks attributed to disordered/diffuse
 solvent, consistent with 3 molecules of dichloromethane per solvent void, per
 formula unit. Attempts to model this were unsuccessful and so the contribution
 to the structure was modelled using the OLEX2 solvent mask routine.
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C4(H4), C33(H33), C37(H37), C10(H10), C34(H34), C43(H43), C35(H35),
 C49(H49), C58(H58), C42(H42), C36(H36), C21(H21), C9(H9), C51(H51), C41(H41),
 C45(H45), C27(H27), C24(H24), C39(H39), C40(H40), C5(H5), C6(H6), C59(H59),
 C52(H52), C22(H22), C60(H60), C62(H62), C53(H53), C61(H61), C46(H46), C8(H8),
 C14(H14), C47(H47), C23(H23), C56(H56), C48(H48), C54(H54), C28(H28), C55(H55),
  C17(H17), C15(H15), C16(H16), C29(H29)
;
_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
Zn1 Zn 0.500000 0.31328(2) 0.750000 0.02782(7) Uani 1 2 d S T P . .
N3 N 0.48679(4) 0.43696(7) 0.78928(3) 0.02714(19) Uani 1 1 d . . . . .
N1 N 0.50882(4) 0.19881(7) 0.70247(4) 0.0299(2) Uani 1 1 d . . . . .
N2 N 0.41778(4) 0.29009(7) 0.69583(4) 0.0291(2) Uani 1 1 d . . . . .
C25 C 0.49280(4) 0.52030(8) 0.77205(4) 0.0283(2) Uani 1 1 d . . . . .
C11 C 0.44881(5) 0.08984(9) 0.63256(4) 0.0323(2) Uani 1 1 d . . . . .
C32 C 0.47242(5) 0.43327(8) 0.83043(4) 0.0289(2) Uani 1 1 d . . . . .
C1 C 0.46409(5) 0.16733(8) 0.67042(4) 0.0292(2) Uani 1 1 d . . . . .
C19 C 0.37269(5) 0.34266(9) 0.69584(4) 0.0309(2) Uani 1 1 d . . . . .
C2 C 0.41297(5) 0.21480(8) 0.66791(4) 0.0294(2) Uani 1 1 d . . . . .
C3 C 0.36864(5) 0.16059(9) 0.62989(4) 0.0329(2) Uani 1 1 d . . . . .
C20 C 0.36862(5) 0.44331(9) 0.68431(4) 0.0337(2) Uani 1 1 d . . . . .
H20 H 0.394414 0.474339 0.675581 0.040 Uiso 1 1 calc R U . . .
C12 C 0.39252(5) 0.08960(9) 0.61029(4) 0.0339(2) Uani 1 1 d . . . . .
C4 C 0.31381(5) 0.16710(10) 0.61045(5) 0.0379(3) Uani 1 1 d . . . . .
H4 H 0.296826 0.214133 0.622871 0.045 Uiso 1 1 calc R U . . .
C33 C 0.42124(5) 0.45902(9) 0.82402(5) 0.0347(3) Uani 1 1 d . . . . .
H33 H 0.395567 0.479839 0.792663 0.042 Uiso 1 1 calc R U . . .
C37 C 0.50997(5) 0.40092(9) 0.87581(4) 0.0342(2) Uani 1 1 d . . . . .
H37 H 0.544612 0.382212 0.879484 0.041 Uiso 1 1 calc R U . . .
C10 C 0.47672(6) 0.02582(9) 0.61571(5) 0.0366(3) Uani 1 1 d . . . . .
H10 H 0.514562 0.025089 0.630239 0.044 Uiso 1 1 calc R U . . .
C57 C 0.13795(5) 0.18297(10) 0.52824(5) 0.0366(3) Uani 1 1 d . . . . .
C38 C 0.06277(5) 0.27063(10) 0.54269(5) 0.0368(3) Uani 1 1 d . . . . .
C34 C 0.40829(6) 0.45374(10) 0.86443(5) 0.0414(3) Uani 1 1 d . . . . .
H34 H 0.373555 0.471735 0.860754 0.050 Uiso 1 1 calc R U . . .
C13 C 0.55656(5) 0.15169(9) 0.70521(5) 0.0340(2) Uani 1 1 d . . . . .
C26 C 0.48988(6) 0.62425(9) 0.78515(5) 0.0376(3) Uani 1 1 d . . . . .
C43 C 0.03325(5) 0.20664(10) 0.55908(5) 0.0403(3) Uani 1 1 d . . . . .
H43 H 0.051878 0.164257 0.586340 0.048 Uiso 1 1 calc R U . . .
C44 C 0.15607(5) 0.37237(10) 0.56593(5) 0.0376(3) Uani 1 1 d . . . . .
C35 C 0.44569(6) 0.42244(10) 0.90997(5) 0.0436(3) Uani 1 1 d . . . . .
H35 H 0.436394 0.419019 0.937296 0.052 Uiso 1 1 calc R U . . .
C49 C 0.13402(6) 0.46208(10) 0.57256(5) 0.0415(3) Uani 1 1 d . . . . .
H49 H 0.099678 0.461078 0.572737 0.050 Uiso 1 1 calc R U . . .
C58 C 0.14932(5) 0.20719(10) 0.48777(5) 0.0383(3) Uani 1 1 d . . . . .
H58 H 0.153988 0.274982 0.481803 0.046 Uiso 1 1 calc R U . . .
C42 C -0.02203(6) 0.20281(11) 0.53706(5) 0.0440(3) Uani 1 1 d . . . . .
H42 H -0.040425 0.158008 0.549118 0.053 Uiso 1 1 calc R U . . .
C7 C 0.36287(6) 0.02496(10) 0.57139(5) 0.0395(3) Uani 1 1 d . . . . .
C36 C 0.49643(6) 0.39613(10) 0.91597(5) 0.0416(3) Uani 1 1 d . . . . .
H36 H 0.521947 0.374887 0.947313 0.050 Uiso 1 1 calc R U . . .
C21 C 0.32662(5) 0.49794(10) 0.68566(5) 0.0412(3) Uani 1 1 d . . . . .
H21 H 0.323447 0.566504 0.677585 0.049 Uiso 1 1 calc R U . . .
C50 C 0.15397(5) 0.22846(10) 0.62307(5) 0.0390(3) Uani 1 1 d . . . . .
C9 C 0.44738(6) -0.03849(10) 0.57627(5) 0.0430(3) Uani 1 1 d . . . . .
H9 H 0.466066 -0.082580 0.564194 0.052 Uiso 1 1 calc R U . . .
C51 C 0.57667(6) 0.07151(10) 0.73675(5) 0.0419(3) Uani 1 1 d . . . . .
H51 H 0.559831 0.050265 0.757187 0.050 Uiso 1 1 calc R U . . .
C41 C -0.05031(6) 0.26417(11) 0.49761(5) 0.0440(3) Uani 1 1 d . . . . .
H41 H -0.088136 0.262471 0.482616 0.053 Uiso 1 1 calc R U . . .
C45 C 0.20680(5) 0.38042(11) 0.56606(5) 0.0403(3) Uani 1 1 d . . . . .
H45 H 0.223643 0.321978 0.561773 0.048 Uiso 1 1 calc R U . . .
C27 C 0.48087(7) 0.67158(10) 0.82203(6) 0.0469(3) Uani 1 1 d . . . . .
H27 H 0.473875 0.634901 0.845949 0.056 Uiso 1 1 calc R U . . .
C24 C 0.33581(5) 0.29754(10) 0.70953(5) 0.0378(3) Uani 1 1 d . . . . .
H24 H 0.339096 0.229213 0.718070 0.045 Uiso 1 1 calc R U . . .
C39 C 0.03260(6) 0.33072(10) 0.50231(5) 0.0402(3) Uani 1 1 d . . . . .
H39 H 0.050697 0.374799 0.489605 0.048 Uiso 1 1 calc R U . . .
C40 C -0.02259(6) 0.32847(11) 0.48015(5) 0.0436(3) Uani 1 1 d . . . . .
H40 H -0.041521 0.370893 0.452991 0.052 Uiso 1 1 calc R U . . .
C5 C 0.28344(6) 0.10201(11) 0.57153(5) 0.0437(3) Uani 1 1 d . . . . .
H5 H 0.245674 0.105953 0.558043 0.052 Uiso 1 1 calc R U . . .
C6 C 0.30676(6) 0.03350(11) 0.55267(5) 0.0450(3) Uani 1 1 d . . . . .
H6 H 0.284903 -0.008898 0.526641 0.054 Uiso 1 1 calc R U . . .
C59 C 0.15403(5) 0.13600(10) 0.45610(5) 0.0411(3) Uani 1 1 d . . . . .
H59 H 0.162485 0.155691 0.429552 0.049 Uiso 1 1 calc R U . . .
C52 C 0.13839(6) 0.27480(12) 0.65701(5) 0.0470(3) Uani 1 1 d . . . . .
H52 H 0.112143 0.325459 0.645451 0.056 Uiso 1 1 calc R U . . .
C22 C 0.28939(6) 0.45263(11) 0.69874(6) 0.0453(3) Uani 1 1 d . . . . .
H22 H 0.260641 0.490259 0.699512 0.054 Uiso 1 1 calc R U . . .
C60 C 0.14650(6) 0.03666(11) 0.46288(5) 0.0442(3) Uani 1 1 d . . . . .
H60 H 0.149924 -0.012116 0.441345 0.053 Uiso 1 1 calc R U . . .
C62 C 0.12969(6) 0.08138(10) 0.53317(5) 0.0424(3) Uani 1 1 d . . . . .
H62 H 0.120807 0.060961 0.559367 0.051 Uiso 1 1 calc R U . . .
C53 C 0.15947(7) 0.25025(13) 0.70685(6) 0.0516(4) Uani 1 1 d . . . . .
H53 H 0.147357 0.283554 0.728386 0.062 Uiso 1 1 calc R U . . .
C61 C 0.13388(6) 0.00959(11) 0.50160(6) 0.0466(3) Uani 1 1 d . . . . .
H61 H 0.128097 -0.058206 0.506559 0.056 Uiso 1 1 calc R U . . .
C46 C 0.23344(6) 0.47026(11) 0.57219(5) 0.0450(3) Uani 1 1 d . . . . .
H46 H 0.267749 0.472084 0.571951 0.054 Uiso 1 1 calc R U . . .
C8 C 0.39272(6) -0.03924(10) 0.55487(5) 0.0450(3) Uani 1 1 d . . . . .
H8 H 0.374531 -0.083725 0.528442 0.054 Uiso 1 1 calc R U . . .
C14 C 0.58200(6) 0.18630(11) 0.67666(6) 0.0453(3) Uani 1 1 d . . . . .
H14 H 0.568815 0.242496 0.655868 0.054 Uiso 1 1 calc R U . . .
C47 C 0.21034(6) 0.55732(11) 0.57867(5) 0.0450(3) Uani 1 1 d . . . . .
H47 H 0.228410 0.618919 0.582852 0.054 Uiso 1 1 calc R U . . .
C23 C 0.29370(5) 0.35342(11) 0.71065(5) 0.0440(3) Uani 1 1 d . . . . .
H23 H 0.267992 0.322887 0.719659 0.053 Uiso 1 1 calc R U . . .
C56 C 0.19386(6) 0.15715(11) 0.64325(5) 0.0429(3) Uani 1 1 d . . . . .
H56 H 0.206833 0.124808 0.622086 0.052 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.68091(13) 0.750000 0.0440(5) Uani 1 2 d S T P . .
C48 C 0.16048(6) 0.55239(11) 0.57889(5) 0.0440(3) Uani 1 1 d . . . . .
H48 H 0.144066 0.611201 0.583412 0.053 Uiso 1 1 calc R U . . .
C54 C 0.19792(7) 0.17769(12) 0.72509(6) 0.0511(4) Uani 1 1 d . . . . .
H54 H 0.212113 0.159816 0.759017 0.061 Uiso 1 1 calc R U . . .
C28 C 0.48237(8) 0.77645(11) 0.82316(7) 0.0610(5) Uani 1 1 d . . . . .
H28 H 0.476868 0.809961 0.848734 0.073 Uiso 1 1 calc R U . . .
C55 C 0.21550(6) 0.13129(12) 0.69307(6) 0.0497(3) Uani 1 1 d . . . . .
H55 H 0.242351 0.081777 0.705096 0.060 Uiso 1 1 calc R U . . .
C17 C 0.62161(7) 0.02251(13) 0.73824(7) 0.0575(4) Uani 1 1 d . . . . .
H17 H 0.635253 -0.033056 0.759392 0.069 Uiso 1 1 calc R U . . .
C15 C 0.62729(7) 0.13663(14) 0.67927(7) 0.0597(4) Uani 1 1 d . . . . .
H15 H 0.645411 0.159583 0.660219 0.072 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.78526(15) 0.750000 0.0583(6) Uani 1 2 d S T P . .
C16 C 0.64633(7) 0.05418(14) 0.70924(7) 0.0640(5) Uani 1 1 d . . . . .
H16 H 0.676516 0.019550 0.709714 0.077 Uiso 1 1 calc R U . . .
C29 C 0.49141(9) 0.83125(11) 0.78886(8) 0.0679(5) Uani 1 1 d . . . . .
H29 H 0.491958 0.901558 0.791082 0.082 Uiso 1 1 calc R U . . .
B1 B 0.12818(6) 0.26445(11) 0.56472(5) 0.0372(3) 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
Zn1 N3 2.1525(9) 2_656 ?
Zn1 N3 2.1526(9) . ?
Zn1 N1 2.1744(9) . ?
Zn1 N1 2.1745(9) 2_656 ?
Zn1 N2 2.1923(10) . ?
Zn1 N2 2.1924(10) 2_656 ?
N3 C25 1.2742(15) . ?
N3 C32 1.4364(14) . ?
N1 C1 1.2790(16) . ?
N1 C13 1.4340(15) . ?
N2 C19 1.4321(15) . ?
N2 C2 1.2832(15) . ?
C25 C25 1.521(2) 2_656 ?
C25 C26 1.4660(16) . ?
C11 C1 1.4645(16) . ?
C11 C12 1.4131(18) . ?
C11 C10 1.3823(17) . ?
C32 C33 1.3886(17) . ?
C32 C37 1.3876(17) . ?
C1 C2 1.5222(16) . ?
C19 C20 1.3929(17) . ?
C19 C24 1.3843(17) . ?
C2 C3 1.4703(17) . ?
C3 C12 1.4177(17) . ?
C3 C4 1.3799(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3878(17) . ?
C12 C7 1.4081(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.4170(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.3912(17) . ?
C37 H37 0.9500 . ?
C37 C36 1.3940(17) . ?
C10 H10 0.9500 . ?
C10 C9 1.4127(18) . ?
C57 C58 1.4034(18) . ?
C57 C62 1.4062(19) . ?
C57 B1 1.644(2) . ?
C38 C43 1.4058(18) . ?
C38 C39 1.4011(19) . ?
C38 B1 1.647(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C13 C51 1.3875(19) . ?
C13 C14 1.3884(19) . ?
C26 C27 1.3787(17) . ?
C26 C31 1.4136(15) . ?
C43 H43 0.9500 . ?
C43 C42 1.389(2) . ?
C44 C49 1.4042(19) . ?
C44 C45 1.4024(18) . ?
C44 B1 1.639(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.392(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.3886(19) . ?
C42 H42 0.9500 . ?
C42 C41 1.382(2) . ?
C7 C6 1.416(2) . ?
C7 C8 1.416(2) . ?
C36 H36 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C50 C52 1.399(2) . ?
C50 C56 1.396(2) . ?
C50 B1 1.6526(19) . ?
C9 H9 0.9500 . ?
C9 C8 1.372(2) . ?
C51 H51 0.9500 . ?
C51 C17 1.390(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.392(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.3968(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(2) . ?
C40 H40 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.372(2) . ?
C6 H6 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.383(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(2) . ?
C62 H62 0.9500 . ?
C62 C61 1.387(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(2) . ?
C61 H61 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.387(2) . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.391(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(2) . ?
C23 H23 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.393(2) . ?
C31 C30 1.407(3) . ?
C48 H48 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.385(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(2) . ?
C55 H55 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.372(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C30 C29 1.4161(19) 2_656 ?
C30 C29 1.4162(18) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?

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 Zn1 N3 78.45(5) 2_656 . ?
N3 Zn1 N1 173.23(4) 2_656 2_656 ?
N3 Zn1 N1 96.13(4) 2_656 . ?
N3 Zn1 N1 96.12(4) . 2_656 ?
N3 Zn1 N1 173.23(4) . . ?
N3 Zn1 N2 98.80(4) . . ?
N3 Zn1 N2 93.91(4) . 2_656 ?
N3 Zn1 N2 98.80(4) 2_656 2_656 ?
N3 Zn1 N2 93.90(4) 2_656 . ?
N1 Zn1 N1 89.56(5) . 2_656 ?
N1 Zn1 N2 90.91(4) . 2_656 ?
N1 Zn1 N2 77.39(4) 2_656 2_656 ?
N1 Zn1 N2 77.39(4) . . ?
N1 Zn1 N2 90.91(4) 2_656 . ?
N2 Zn1 N2 163.60(5) . 2_656 ?
C25 N3 Zn1 112.64(7) . . ?
C25 N3 C32 120.12(9) . . ?
C32 N3 Zn1 127.24(7) . . ?
C1 N1 Zn1 112.74(8) . . ?
C1 N1 C13 118.34(10) . . ?
C13 N1 Zn1 128.75(8) . . ?
C19 N2 Zn1 124.27(7) . . ?
C2 N2 Zn1 112.72(8) . . ?
C2 N2 C19 122.37(10) . . ?
N3 C25 C25 118.14(6) . 2_656 ?
N3 C25 C26 134.86(10) . . ?
C26 C25 C25 107.00(6) . 2_656 ?
C12 C11 C1 105.77(10) . . ?
C10 C11 C1 134.34(12) . . ?
C10 C11 C12 119.87(11) . . ?
C33 C32 N3 119.96(10) . . ?
C37 C32 N3 118.81(10) . . ?
C37 C32 C33 121.21(11) . . ?
N1 C1 C11 133.70(11) . . ?
N1 C1 C2 119.00(10) . . ?
C11 C1 C2 107.30(10) . . ?
C20 C19 N2 117.60(11) . . ?
C24 C19 N2 121.85(11) . . ?
C24 C19 C20 120.45(11) . . ?
N2 C2 C1 117.14(10) . . ?
N2 C2 C3 136.12(11) . . ?
C3 C2 C1 106.66(10) . . ?
C12 C3 C2 105.77(10) . . ?
C4 C3 C2 135.08(12) . . ?
C4 C3 C12 119.11(12) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.53(12) . . ?
C21 C20 H20 120.2 . . ?
C11 C12 C3 114.44(11) . . ?
C7 C12 C11 122.50(12) . . ?
C7 C12 C3 123.05(12) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.47(13) . . ?
C5 C4 H4 120.8 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.70(12) . . ?
C34 C33 H33 120.7 . . ?
C32 C37 H37 120.3 . . ?
C32 C37 C36 119.42(12) . . ?
C36 C37 H37 120.3 . . ?
C11 C10 H10 120.9 . . ?
C11 C10 C9 118.11(13) . . ?
C9 C10 H10 120.9 . . ?
C58 C57 C62 114.83(12) . . ?
C58 C57 B1 124.59(12) . . ?
C62 C57 B1 120.26(11) . . ?
C43 C38 B1 121.89(12) . . ?
C39 C38 C43 115.40(12) . . ?
C39 C38 B1 122.24(11) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.46(12) . . ?
C35 C34 H34 119.8 . . ?
C51 C13 N1 118.91(11) . . ?
C51 C13 C14 120.93(12) . . ?
C14 C13 N1 120.16(12) . . ?
C27 C26 C25 134.61(12) . . ?
C27 C26 C31 119.70(12) . . ?
C31 C26 C25 105.68(11) . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.71(13) . . ?
C42 C43 H43 118.6 . . ?
C49 C44 B1 122.73(11) . . ?
C45 C44 C49 115.04(12) . . ?
C45 C44 B1 121.85(12) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.52(12) . . ?
C36 C35 H35 119.7 . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.62(13) . . ?
C48 C49 H49 118.7 . . ?
C57 C58 H58 118.7 . . ?
C59 C58 C57 122.60(13) . . ?
C59 C58 H58 118.7 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.03(13) . . ?
C41 C42 H42 120.0 . . ?
C12 C7 C6 116.13(12) . . ?
C12 C7 C8 116.13(13) . . ?
C6 C7 C8 127.72(13) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.69(12) . . ?
C35 C36 H36 120.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.04(13) . . ?
C22 C21 H21 120.0 . . ?
C52 C50 B1 120.02(12) . . ?
C56 C50 C52 114.89(13) . . ?
C56 C50 B1 124.98(12) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.03(13) . . ?
C8 C9 H9 119.0 . . ?
C13 C51 H51 120.2 . . ?
C13 C51 C17 119.53(15) . . ?
C17 C51 H51 120.2 . . ?
C42 C41 H41 120.5 . . ?
C42 C41 C40 119.09(13) . . ?
C40 C41 H41 120.5 . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.76(13) . . ?
C46 C45 H45 118.6 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 117.93(13) . . ?
C28 C27 H27 121.0 . . ?
C19 C24 H24 120.3 . . ?
C19 C24 C23 119.39(12) . . ?
C23 C24 H24 120.3 . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.67(13) . . ?
C40 C39 H39 118.7 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.11(14) . . ?
C39 C40 H40 119.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.19(13) . . ?
C6 C5 H5 118.9 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.05(13) . . ?
C5 C6 H6 119.5 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.56(13) . . ?
C60 C59 H59 119.7 . . ?
C50 C52 H52 118.4 . . ?
C53 C52 C50 123.11(15) . . ?
C53 C52 H52 118.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.47(12) . . ?
C23 C22 H22 119.8 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C61 118.80(13) . . ?
C61 C60 H60 120.6 . . ?
C57 C62 H62 118.4 . . ?
C61 C62 C57 123.12(13) . . ?
C61 C62 H62 118.4 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.15(15) . . ?
C54 C53 H53 119.9 . . ?
C60 C61 C62 120.04(13) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.49(13) . . ?
C47 C46 H46 119.8 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.34(12) . . ?
C9 C8 H8 119.3 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.35(15) . . ?
C15 C14 H14 120.8 . . ?
C46 C47 H47 120.8 . . ?
C48 C47 C46 118.47(13) . . ?
C48 C47 H47 120.8 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.12(13) . . ?
C22 C23 H23 119.9 . . ?
C50 C56 H56 118.5 . . ?
C55 C56 C50 122.92(14) . . ?
C55 C56 H56 118.5 . . ?
C26 C31 C26 114.58(16) 2_656 . ?
C30 C31 C26 122.71(8) . 2_656 ?
C30 C31 C26 122.71(8) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.62(14) . . ?
C47 C48 H48 119.7 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.81(14) . . ?
C55 C54 H54 120.6 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.42(14) . . ?
C29 C28 H28 118.8 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.08(15) . . ?
C54 C55 H55 120.0 . . ?
C51 C17 H17 119.9 . . ?
C16 C17 C51 120.16(16) . . ?
C16 C17 H17 119.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.92(16) . . ?
C16 C15 H15 119.5 . . ?
C31 C30 C29 115.97(10) . 2_656 ?
C31 C30 C29 115.97(10) . . ?
C29 C30 C29 128.1(2) 2_656 . ?
C17 C16 C15 120.03(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C28 C29 C30 121.23(15) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C57 B1 C38 102.96(10) . . ?
C57 B1 C50 112.36(11) . . ?
C38 B1 C50 110.84(10) . . ?
C44 B1 C57 113.80(10) . . ?
C44 B1 C38 113.01(11) . . ?
C44 B1 C50 104.13(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N3 C25 C25 0.59(16) . . . 2_656 ?
Zn1 N3 C25 C26 -178.35(12) . . . . ?
Zn1 N3 C32 C33 -107.63(11) . . . . ?
Zn1 N3 C32 C37 70.49(13) . . . . ?
Zn1 N1 C1 C11 -176.72(11) . . . . ?
Zn1 N1 C1 C2 2.85(13) . . . . ?
Zn1 N1 C13 C51 84.25(13) . . . . ?
Zn1 N1 C13 C14 -95.67(13) . . . . ?
Zn1 N2 C19 C20 68.73(13) . . . . ?
Zn1 N2 C19 C24 -107.58(12) . . . . ?
Zn1 N2 C2 C1 -10.49(12) . . . . ?
Zn1 N2 C2 C3 173.15(11) . . . . ?
N3 Zn1 N3 C25 -0.23(6) 2_656 . . . ?
N3 Zn1 N3 C32 179.44(11) 2_656 . . . ?
N3 Zn1 N1 C1 -98.75(8) 2_656 . . . ?
N3 Zn1 N1 C13 86.20(10) 2_656 . . . ?
N3 Zn1 N2 C19 -5.63(9) . . . . ?
N3 Zn1 N2 C19 -84.54(9) 2_656 . . . ?
N3 Zn1 N2 C2 -176.61(8) . . . . ?
N3 Zn1 N2 C2 104.49(8) 2_656 . . . ?
N3 C25 C26 C27 2.1(3) . . . . ?
N3 C25 C26 C31 -179.05(12) . . . . ?
N3 C32 C33 C34 179.33(11) . . . . ?
N3 C32 C37 C36 -179.44(11) . . . . ?
N1 Zn1 N3 C25 175.68(8) 2_656 . . . ?
N1 Zn1 N3 C32 -4.66(9) 2_656 . . . ?
N1 Zn1 N1 C1 84.92(8) 2_656 . . . ?
N1 Zn1 N1 C13 -90.13(10) 2_656 . . . ?
N1 Zn1 N2 C19 -179.95(9) . . . . ?
N1 Zn1 N2 C19 90.70(9) 2_656 . . . ?
N1 Zn1 N2 C2 -80.27(8) 2_656 . . . ?
N1 Zn1 N2 C2 9.08(8) . . . . ?
N1 C1 C2 N2 5.46(16) . . . . ?
N1 C1 C2 C3 -177.17(10) . . . . ?
N1 C13 C51 C17 177.30(12) . . . . ?
N1 C13 C14 C15 -178.06(13) . . . . ?
N2 Zn1 N3 C25 97.96(8) 2_656 . . . ?
N2 Zn1 N3 C25 -92.45(8) . . . . ?
N2 Zn1 N3 C32 -82.37(9) 2_656 . . . ?
N2 Zn1 N3 C32 87.22(9) . . . . ?
N2 Zn1 N1 C1 -6.11(8) . . . . ?
N2 Zn1 N1 C1 162.30(8) 2_656 . . . ?
N2 Zn1 N1 C13 178.84(10) . . . . ?
N2 Zn1 N1 C13 -12.75(10) 2_656 . . . ?
N2 Zn1 N2 C19 134.70(9) 2_656 . . . ?
N2 Zn1 N2 C2 -36.28(8) 2_656 . . . ?
N2 C19 C20 C21 -177.65(11) . . . . ?
N2 C19 C24 C23 177.58(12) . . . . ?
N2 C2 C3 C12 174.28(13) . . . . ?
N2 C2 C3 C4 -3.3(2) . . . . ?
C25 N3 C32 C33 72.01(15) . . . . ?
C25 N3 C32 C37 -109.87(13) . . . . ?
C25 C25 C26 C27 -176.94(17) 2_656 . . . ?
C25 C25 C26 C31 1.92(15) 2_656 . . . ?
C25 C26 C27 C28 178.52(16) . . . . ?
C25 C26 C31 C26 -0.76(6) . . . 2_656 ?
C25 C26 C31 C30 179.24(6) . . . . ?
C11 C1 C2 N2 -174.87(10) . . . . ?
C11 C1 C2 C3 2.50(12) . . . . ?
C11 C12 C7 C6 -179.78(12) . . . . ?
C11 C12 C7 C8 -1.20(18) . . . . ?
C11 C10 C9 C8 -0.4(2) . . . . ?
C32 N3 C25 C25 -179.10(12) . . . 2_656 ?
C32 N3 C25 C26 2.0(2) . . . . ?
C32 C33 C34 C35 -0.6(2) . . . . ?
C32 C37 C36 C35 0.8(2) . . . . ?
C1 N1 C13 C51 -90.56(14) . . . . ?
C1 N1 C13 C14 89.52(15) . . . . ?
C1 C11 C12 C3 0.17(14) . . . . ?
C1 C11 C12 C7 179.30(11) . . . . ?
C1 C11 C10 C9 -177.91(12) . . . . ?
C1 C2 C3 C12 -2.33(12) . . . . ?
C1 C2 C3 C4 -179.92(13) . . . . ?
C19 N2 C2 C1 178.34(10) . . . . ?
C19 N2 C2 C3 2.0(2) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C19 C24 C23 C22 -0.7(2) . . . . ?
C2 N2 C19 C20 -121.14(12) . . . . ?
C2 N2 C19 C24 62.55(16) . . . . ?
C2 C3 C12 C11 1.41(14) . . . . ?
C2 C3 C12 C7 -177.70(11) . . . . ?
C2 C3 C4 C5 177.48(13) . . . . ?
C3 C12 C7 C6 -0.74(18) . . . . ?
C3 C12 C7 C8 177.84(12) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C20 C19 C24 C23 1.37(19) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C12 C11 C1 N1 177.96(12) . . . . ?
C12 C11 C1 C2 -1.65(12) . . . . ?
C12 C11 C10 C9 -0.08(18) . . . . ?
C12 C3 C4 C5 0.14(18) . . . . ?
C12 C7 C6 C5 0.7(2) . . . . ?
C12 C7 C8 C9 0.7(2) . . . . ?
C4 C3 C12 C11 179.46(11) . . . . ?
C4 C3 C12 C7 0.35(18) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C33 C32 C37 C36 -1.34(19) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C37 C32 C33 C34 1.25(19) . . . . ?
C10 C11 C1 N1 -4.0(2) . . . . ?
C10 C11 C1 C2 176.40(13) . . . . ?
C10 C11 C12 C3 -178.22(11) . . . . ?
C10 C11 C12 C7 0.90(18) . . . . ?
C10 C9 C8 C7 0.1(2) . . . . ?
C57 C58 C59 C60 1.3(2) . . . . ?
C57 C62 C61 C60 -0.3(2) . . . . ?
C38 C43 C42 C41 -0.6(2) . . . . ?
C38 C39 C40 C41 -0.5(2) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C13 N1 C1 C11 -1.10(19) . . . . ?
C13 N1 C1 C2 178.47(10) . . . . ?
C13 C51 C17 C16 1.0(2) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C26 C27 C28 C29 1.1(3) . . . . ?
C26 C31 C30 C29 2.58(13) 2_656 . . 2_656 ?
C26 C31 C30 C29 -177.42(13) 2_656 . . . ?
C26 C31 C30 C29 -177.42(13) . . . 2_656 ?
C26 C31 C30 C29 2.58(13) . . . . ?
C43 C38 C39 C40 0.66(19) . . . . ?
C43 C38 B1 C57 88.48(14) . . . . ?
C43 C38 B1 C44 -148.32(12) . . . . ?
C43 C38 B1 C50 -31.88(17) . . . . ?
C43 C42 C41 C40 0.7(2) . . . . ?
C44 C49 C48 C47 0.3(2) . . . . ?
C44 C45 C46 C47 0.1(2) . . . . ?
C49 C44 C45 C46 -0.11(19) . . . . ?
C49 C44 B1 C57 147.61(12) . . . . ?
C49 C44 B1 C38 30.64(17) . . . . ?
C49 C44 B1 C50 -89.72(14) . . . . ?
C58 C57 C62 C61 1.8(2) . . . . ?
C58 C57 B1 C38 98.46(14) . . . . ?
C58 C57 B1 C44 -24.21(18) . . . . ?
C58 C57 B1 C50 -142.24(13) . . . . ?
C58 C59 C60 C61 0.4(2) . . . . ?
C42 C41 C40 C39 -0.2(2) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C50 C52 C53 C54 0.5(2) . . . . ?
C50 C56 C55 C54 -0.7(2) . . . . ?
C51 C13 C14 C15 2.0(2) . . . . ?
C51 C17 C16 C15 1.6(3) . . . . ?
C45 C44 C49 C48 -0.11(19) . . . . ?
C45 C44 B1 C57 -39.84(17) . . . . ?
C45 C44 B1 C38 -156.82(12) . . . . ?
C45 C44 B1 C50 82.83(14) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C27 C26 C31 C26 178.31(16) . . . 2_656 ?
C27 C26 C31 C30 -1.70(16) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C24 C19 C20 C21 -1.28(18) . . . . ?
C39 C38 C43 C42 -0.11(19) . . . . ?
C39 C38 B1 C57 -83.20(14) . . . . ?
C39 C38 B1 C44 40.00(17) . . . . ?
C39 C38 B1 C50 156.44(12) . . . . ?
C6 C7 C8 C9 179.11(14) . . . . ?
C59 C60 C61 C62 -0.8(2) . . . . ?
C52 C50 C56 C55 2.0(2) . . . . ?
C52 C50 B1 C57 -163.87(12) . . . . ?
C52 C50 B1 C38 -49.28(17) . . . . ?
C52 C50 B1 C44 72.53(15) . . . . ?
C52 C53 C54 C55 1.0(2) . . . . ?
C62 C57 C58 C59 -2.30(19) . . . . ?
C62 C57 B1 C38 -74.80(15) . . . . ?
C62 C57 B1 C44 162.53(12) . . . . ?
C62 C57 B1 C50 44.50(17) . . . . ?
C53 C54 C55 C56 -0.9(2) . . . . ?
C46 C47 C48 C49 -0.3(2) . . . . ?
C8 C7 C6 C5 -177.72(14) . . . . ?
C14 C13 C51 C17 -2.8(2) . . . . ?
C14 C15 C16 C17 -2.3(3) . . . . ?
C56 C50 C52 C53 -1.9(2) . . . . ?
C56 C50 B1 C57 20.30(18) . . . . ?
C56 C50 B1 C38 134.89(13) . . . . ?
C56 C50 B1 C44 -103.31(15) . . . . ?
C31 C26 C27 C28 -0.2(2) . . . . ?
C31 C30 C29 C28 -1.6(2) . . . . ?
C29 C30 C29 C28 178.4(2) 2_656 . . . ?
B1 C57 C58 C59 -175.89(12) . . . . ?
B1 C57 C62 C61 175.72(13) . . . . ?
B1 C38 C43 C42 -172.32(12) . . . . ?
B1 C38 C39 C40 172.84(12) . . . . ?
B1 C44 C49 C48 172.91(13) . . . . ?
B1 C44 C45 C46 -173.18(12) . . . . ?
B1 C50 C52 C53 -178.18(14) . . . . ?
B1 C50 C56 C55 178.04(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.000 494.7 135.4 '3 CH2Cl2'
2 0.250 0.750 0.500 494.7 135.4 '3 CH2Cl2'
3 0.750 0.250 0.500 494.7 135.4 '3 CH2Cl2'
4 0.750 0.750 0.000 494.7 135.4 '3 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# 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_jj4-037-mecn-ipr2o-300k
_database_code_depnum_ccdc_archive 'CCDC 2393557'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.510(6)
_cell_length_b                   13.520(3)
_cell_length_c                   30.450(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.67(3)
_cell_angle_gamma                90
_cell_volume                     10373(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    300.0(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            136550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.294
_diffrn_reflns_theta_min         1.460
_diffrn_ambient_temperature      300.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11052
_reflns_number_total             12698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00080(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+1.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.081) H5(0.092) H6(0.091) H8(0.092) H9(0.092) H10(0.079)
 H14(0.086) H15(0.12) H16(0.131) H17(0.119) H18(0.091) H20(0.076) H21(0.096)
 H22(0.103) H23(0.098) H24(0.081) H27(0.086) H28(0.107) H29(0.112) H33(0.074)
 H34(0.091) H35(0.097) H36(0.094) H37(0.075) H39(0.087) H40(0.099) H41(0.103)
 H42(0.104) H43(0.091) H45(0.103) H46(0.13) H47(0.136) H48(0.134) H49(0.108)
 H51(0.086) H52(0.094) H53(0.094) H54(0.093) H55(0.083) H57(0.098) H58(0.114)
 H59(0.109) H60(0.097) H61(0.081)
 Fixed X: Fe1(0.5) H4(0.698987) H5(0.749906) H6(0.712272) H8(0.624131)
 H9(0.534277) H10(0.485834) H14(0.441157) H15(0.368525) H16(0.328158)
 H17(0.356987) H18(0.430754) H20(0.600743) H21(0.67343) H22(0.736844)
 H23(0.728578) H24(0.655511) H27(0.518745) H28(0.516743) H29(0.506162) C30(0.5)
 C31(0.5) H33(0.601067) H34(0.620417) H35(0.557418) H36(0.474252) H37(0.453379)
 H39(0.950291) H40(1.041386) H41(1.089216) H42(1.044666) H43(0.953595)
 H45(0.794974) H46(0.759368) H47(0.791468) H48(0.857385) H49(0.892475)
 H51(0.901424) H52(0.857269) H53(0.773416) H54(0.735015) H55(0.77934)
 H57(0.881476) H58(0.873624) H59(0.851229) H60(0.839955) H61(0.849049)
 Fixed Y: H4(0.772678) H5(0.868494) H6(0.977041) H8(1.058889) H9(1.072191)
 H10(0.978566) H14(0.956271) H15(1.042881) H16(0.994708) H17(0.856783)
 H18(0.77016) H20(0.531496) H21(0.441319) H22(0.514956) H23(0.67751)
 H24(0.769274) H27(0.388518) H28(0.215888) H29(0.124912) H33(0.544843)
 H34(0.542153) H35(0.589723) H36(0.638079) H37(0.638651) H39(0.631072)
 H40(0.630842) H41(0.735966) H42(0.83948) H43(0.838205) H45(0.876074)
 H46(0.919605) H47(0.851483) H48(0.734927) H49(0.689615) H51(0.54503)
 H52(0.39767) H53(0.392518) H54(0.537554) H55(0.68484) H57(0.944854)
 H58(1.058985) H59(1.011293) H60(0.845387) H61(0.730325)
 Fixed Z: Fe1(0.25) H4(0.374374) H5(0.440947) H6(0.474869) H8(0.472926)
 H9(0.43472) H10(0.366679) H14(0.240527) H15(0.241202) H16(0.290098)
 H17(0.337006) H18(0.338938) H20(0.320485) H21(0.322964) H22(0.302694)
 H23(0.279408) H24(0.275723) H27(0.152767) H28(0.150731) H29(0.209012)
 C30(0.25) C31(0.25) H33(0.206167) H34(0.138541) H35(0.065338) H36(0.057939)
 H37(0.124608) H39(0.505775) H40(0.540857) H41(0.513632) H42(0.450075)
 H43(0.41407) H45(0.379266) H46(0.299715) H47(0.247388) H48(0.275048)
 H49(0.354086) H51(0.425033) H52(0.415941) H53(0.41636) H54(0.426497)
 H55(0.43619) H57(0.440794) H58(0.492728) H59(0.554846) H60(0.565395)
 H61(0.514051)
;
_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 0.500000 0.70154(2) 0.250000 0.04635(7) Uani 1 2 d S T P . .
N1 N 0.49065(3) 0.80606(6) 0.29235(3) 0.05082(19) Uani 1 1 d . . . . .
N2 N 0.57605(3) 0.71495(6) 0.29707(3) 0.05047(19) Uani 1 1 d . . . . .
N3 N 0.51208(3) 0.58928(6) 0.21293(3) 0.04864(18) Uani 1 1 d . . . . .
C1 C 0.53474(4) 0.83518(8) 0.32590(4) 0.0516(2) Uani 1 1 d . . . . .
C2 C 0.58357(4) 0.78528(8) 0.32782(4) 0.0515(2) Uani 1 1 d . . . . .
C3 C 0.62853(5) 0.82965(9) 0.36769(4) 0.0572(2) Uani 1 1 d . . . . .
C4 C 0.68278(5) 0.81765(10) 0.38732(5) 0.0675(3) Uani 1 1 d . . . . .
H4 H 0.698987 0.772678 0.374374 0.081 Uiso 1 1 calc R U . . .
C5 C 0.71319(6) 0.87554(12) 0.42770(5) 0.0765(3) Uani 1 1 d . . . . .
H5 H 0.749906 0.868494 0.440947 0.092 Uiso 1 1 calc R U . . .
C6 C 0.69071(6) 0.94139(11) 0.44798(5) 0.0758(4) Uani 1 1 d . . . . .
H6 H 0.712272 0.977041 0.474869 0.091 Uiso 1 1 calc R U . . .
C7 C 0.63533(6) 0.95625(10) 0.42883(4) 0.0668(3) Uani 1 1 d . . . . .
C8 C 0.60623(6) 1.02084(11) 0.44575(5) 0.0767(4) Uani 1 1 d . . . . .
H8 H 0.624131 1.058889 0.472926 0.092 Uiso 1 1 calc R U . . .
C9 C 0.55207(7) 1.02838(10) 0.42280(5) 0.0763(4) Uani 1 1 d . . . . .
H9 H 0.534277 1.072191 0.434720 0.092 Uiso 1 1 calc R U . . .
C10 C 0.52251(6) 0.97211(9) 0.38184(5) 0.0660(3) Uani 1 1 d . . . . .
H10 H 0.485834 0.978566 0.366679 0.079 Uiso 1 1 calc R U . . .
C11 C 0.54960(5) 0.90704(8) 0.36483(4) 0.0572(2) Uani 1 1 d . . . . .
C12 C 0.60545(5) 0.89977(8) 0.38822(4) 0.0583(2) Uani 1 1 d . . . . .
C13 C 0.44318(4) 0.85567(8) 0.29001(4) 0.0577(2) Uani 1 1 d . . . . .
C14 C 0.42474(5) 0.93642(10) 0.26047(5) 0.0721(3) Uani 1 1 d . . . . .
H14 H 0.441157 0.956271 0.240527 0.086 Uiso 1 1 calc R U . . .
C15 C 0.38116(7) 0.98794(14) 0.26090(7) 0.0996(5) Uani 1 1 d . . . . .
H15 H 0.368525 1.042881 0.241202 0.120 Uiso 1 1 calc R U . . .
C16 C 0.35686(7) 0.95897(16) 0.28970(9) 0.1088(7) Uani 1 1 d . . . . .
H16 H 0.328158 0.994708 0.290098 0.131 Uiso 1 1 calc R U . . .
C17 C 0.37451(7) 0.87745(15) 0.31809(8) 0.0996(6) Uani 1 1 d . . . . .
H17 H 0.356987 0.856783 0.337006 0.119 Uiso 1 1 calc R U . . .
C18 C 0.41836(6) 0.82494(11) 0.31908(6) 0.0757(4) Uani 1 1 d . . . . .
H18 H 0.430754 0.770160 0.338938 0.091 Uiso 1 1 calc R U . . .
C19 C 0.62131(4) 0.65913(8) 0.29812(4) 0.0544(2) Uani 1 1 d . . . . .
C20 C 0.62635(5) 0.56111(9) 0.31214(5) 0.0634(3) Uani 1 1 d . . . . .
H20 H 0.600743 0.531496 0.320485 0.076 Uiso 1 1 calc R U . . .
C21 C 0.66983(6) 0.50737(11) 0.31366(6) 0.0798(4) Uani 1 1 d . . . . .
H21 H 0.673430 0.441319 0.322964 0.096 Uiso 1 1 calc R U . . .
C22 C 0.70764(6) 0.55135(13) 0.30147(6) 0.0857(4) Uani 1 1 d . . . . .
H22 H 0.736844 0.514956 0.302694 0.103 Uiso 1 1 calc R U . . .
C23 C 0.70271(6) 0.64833(13) 0.28754(6) 0.0813(4) Uani 1 1 d . . . . .
H23 H 0.728578 0.677510 0.279408 0.098 Uiso 1 1 calc R U . . .
C24 C 0.65914(5) 0.70351(10) 0.28547(5) 0.0674(3) Uani 1 1 d . . . . .
H24 H 0.655511 0.769274 0.275723 0.081 Uiso 1 1 calc R U . . .
C25 C 0.50602(4) 0.50328(8) 0.22843(4) 0.0503(2) Uani 1 1 d . . . . .
C26 C 0.50785(5) 0.40029(8) 0.21432(4) 0.0585(3) Uani 1 1 d . . . . .
C27 C 0.51400(6) 0.35280(10) 0.17685(5) 0.0720(3) Uani 1 1 d . . . . .
H27 H 0.518745 0.388518 0.152767 0.086 Uiso 1 1 calc R U . . .
C28 C 0.51289(8) 0.24854(11) 0.17603(7) 0.0892(5) Uani 1 1 d . . . . .
H28 H 0.516743 0.215888 0.150731 0.107 Uiso 1 1 calc R U . . .
C29 C 0.50638(8) 0.19357(11) 0.21098(7) 0.0931(5) Uani 1 1 d . . . . .
H29 H 0.506162 0.124912 0.209012 0.112 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.23931(14) 0.250000 0.0780(5) Uani 1 2 d S T P . .
C31 C 0.500000 0.34338(12) 0.250000 0.0623(4) Uani 1 2 d S T P . .
C32 C 0.52516(4) 0.59169(8) 0.17159(4) 0.0517(2) Uani 1 1 d . . . . .
C33 C 0.57550(5) 0.56303(10) 0.17640(4) 0.0616(3) Uani 1 1 d . . . . .
H33 H 0.601067 0.544843 0.206167 0.074 Uiso 1 1 calc R U . . .
C34 C 0.58701(6) 0.56200(11) 0.13597(5) 0.0755(3) Uani 1 1 d . . . . .
H34 H 0.620417 0.542153 0.138541 0.091 Uiso 1 1 calc R U . . .
C35 C 0.54926(7) 0.59016(12) 0.09217(5) 0.0811(4) Uani 1 1 d . . . . .
H35 H 0.557418 0.589723 0.065338 0.097 Uiso 1 1 calc R U . . .
C36 C 0.49951(7) 0.61900(12) 0.08769(5) 0.0780(4) Uani 1 1 d . . . . .
H36 H 0.474252 0.638079 0.057939 0.094 Uiso 1 1 calc R U . . .
C37 C 0.48702(5) 0.61964(9) 0.12750(4) 0.0621(3) Uani 1 1 d . . . . .
H37 H 0.453379 0.638651 0.124608 0.075 Uiso 1 1 calc R U . . .
C38 C 0.94007(5) 0.73381(10) 0.45504(5) 0.0628(3) Uani 1 1 d . . . . .
C39 C 0.96877(5) 0.67325(11) 0.49382(5) 0.0724(3) Uani 1 1 d . . . . .
H39 H 0.950291 0.631072 0.505775 0.087 Uiso 1 1 calc R U . . .
C40 C 1.02379(6) 0.67325(13) 0.51534(6) 0.0827(4) Uani 1 1 d . . . . .
H40 H 1.041386 0.630842 0.540857 0.099 Uiso 1 1 calc R U . . .
C41 C 1.05233(6) 0.73546(14) 0.49915(6) 0.0856(4) Uani 1 1 d . . . . .
H41 H 1.089216 0.735966 0.513632 0.103 Uiso 1 1 calc R U . . .
C42 C 1.02574(6) 0.79684(13) 0.46135(7) 0.0867(4) Uani 1 1 d . . . . .
H42 H 1.044666 0.839480 0.450075 0.104 Uiso 1 1 calc R U . . .
C43 C 0.97071(6) 0.79587(11) 0.43974(6) 0.0757(4) Uani 1 1 d . . . . .
H43 H 0.953595 0.838205 0.414070 0.091 Uiso 1 1 calc R U . . .
C44 C 0.84983(5) 0.77940(10) 0.37752(5) 0.0684(3) Uani 1 1 d . . . . .
C45 C 0.80851(6) 0.84733(12) 0.35879(6) 0.0857(4) Uani 1 1 d . . . . .
H45 H 0.794974 0.876074 0.379266 0.103 Uiso 1 1 calc R U . . .
C46 C 0.78682(8) 0.87369(16) 0.31075(8) 0.1085(6) Uani 1 1 d . . . . .
H46 H 0.759368 0.919605 0.299715 0.130 Uiso 1 1 calc R U . . .
C47 C 0.80546(10) 0.83272(18) 0.27947(7) 0.1135(7) Uani 1 1 d . . . . .
H47 H 0.791468 0.851483 0.247388 0.136 Uiso 1 1 calc R U . . .
C48 C 0.84474(9) 0.76420(19) 0.29604(7) 0.1113(6) Uani 1 1 d . . . . .
H48 H 0.857385 0.734927 0.275048 0.134 Uiso 1 1 calc R U . . .
C49 C 0.86606(7) 0.73764(15) 0.34390(6) 0.0899(4) Uani 1 1 d . . . . .
H49 H 0.892475 0.689615 0.354086 0.108 Uiso 1 1 calc R U . . .
C50 C 0.84648(5) 0.63466(9) 0.43197(4) 0.0611(3) Uani 1 1 d . . . . .
C51 C 0.86785(6) 0.54490(10) 0.42555(5) 0.0718(3) Uani 1 1 d . . . . .
H51 H 0.901424 0.545030 0.425033 0.086 Uiso 1 1 calc R U . . .
C52 C 0.84130(6) 0.45565(11) 0.41993(5) 0.0779(4) Uani 1 1 d . . . . .
H52 H 0.857269 0.397670 0.415941 0.094 Uiso 1 1 calc R U . . .
C53 C 0.79140(6) 0.45229(11) 0.42021(5) 0.0785(4) Uani 1 1 d . . . . .
H53 H 0.773416 0.392518 0.416360 0.094 Uiso 1 1 calc R U . . .
C54 C 0.76872(6) 0.53863(12) 0.42627(6) 0.0778(4) Uani 1 1 d . . . . .
H54 H 0.735015 0.537554 0.426497 0.093 Uiso 1 1 calc R U . . .
C55 C 0.79566(5) 0.62744(11) 0.43206(5) 0.0689(3) Uani 1 1 d . . . . .
H55 H 0.779340 0.684840 0.436190 0.083 Uiso 1 1 calc R U . . .
C56 C 0.86509(5) 0.82206(9) 0.46974(5) 0.0625(3) Uani 1 1 d . . . . .
C57 C 0.87276(7) 0.92324(11) 0.46572(6) 0.0817(4) Uani 1 1 d . . . . .
H57 H 0.881476 0.944854 0.440794 0.098 Uiso 1 1 calc R U . . .
C58 C 0.86802(8) 0.99247(12) 0.49696(7) 0.0953(5) Uani 1 1 d . . . . .
H58 H 0.873624 1.058985 0.492728 0.114 Uiso 1 1 calc R U . . .
C59 C 0.85517(7) 0.96449(13) 0.53413(7) 0.0911(5) Uani 1 1 d . . . . .
H59 H 0.851229 1.011293 0.554846 0.109 Uiso 1 1 calc R U . . .
C60 C 0.84825(6) 0.86604(12) 0.54009(6) 0.0807(4) Uani 1 1 d . . . . .
H60 H 0.839955 0.845387 0.565395 0.097 Uiso 1 1 calc R U . . .
C61 C 0.85349(5) 0.79682(10) 0.50875(5) 0.0678(3) Uani 1 1 d . . . . .
H61 H 0.849049 0.730325 0.514051 0.081 Uiso 1 1 calc R U . . .
B1 B 0.87501(5) 0.74200(11) 0.43361(5) 0.0616(3) 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 1.9980(9) 2_655 ?
Fe1 N1 1.9980(9) . ?
Fe1 N2 2.0141(12) . ?
Fe1 N2 2.0142(12) 2_655 ?
Fe1 N3 1.9974(9) 2_655 ?
Fe1 N3 1.9974(9) . ?
N1 C1 1.2943(15) . ?
N1 C13 1.4442(13) . ?
N2 C2 1.2916(14) . ?
N2 C19 1.4454(13) . ?
N3 C25 1.2906(14) . ?
N3 C32 1.4416(12) . ?
C1 C2 1.4833(15) . ?
C1 C11 1.4585(15) . ?
C2 C3 1.4690(16) . ?
C3 C4 1.3764(18) . ?
C3 C12 1.4184(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.4136(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(2) . ?
C7 C8 1.414(2) . ?
C7 C12 1.4041(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.4076(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.3810(16) . ?
C11 C12 1.4139(18) . ?
C13 C14 1.3754(19) . ?
C13 C18 1.3814(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3821(17) . ?
C19 C24 1.3832(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.3843(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.3914(19) . ?
C24 H24 0.9300 . ?
C25 C25 1.4782(19) 2_655 ?
C25 C26 1.4639(15) . ?
C26 C27 1.3776(16) . ?
C26 C31 1.4168(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.410(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.4115(18) . ?
C30 C31 1.407(3) . ?
C32 C33 1.3880(16) . ?
C32 C37 1.3840(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.3889(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.3863(17) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(2) . ?
C38 C43 1.3953(18) . ?
C38 B1 1.6443(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.368(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(2) . ?
C44 C49 1.390(2) . ?
C44 B1 1.644(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.367(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.357(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.3960(19) . ?
C50 C55 1.4026(17) . ?
C50 B1 1.6410(19) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.377(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.3848(19) . ?
C55 H55 0.9300 . ?
C56 C57 1.3969(19) . ?
C56 C61 1.3906(19) . ?
C56 B1 1.643(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.368(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.367(2) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(2) . ?
C61 H61 0.9300 . ?

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 N1 89.98(5) . 2_655 ?
N1 Fe1 N2 91.69(4) 2_655 . ?
N1 Fe1 N2 91.70(4) . 2_655 ?
N1 Fe1 N2 80.97(4) 2_655 2_655 ?
N1 Fe1 N2 80.97(4) . . ?
N2 Fe1 N2 169.67(5) . 2_655 ?
N3 Fe1 N1 94.53(4) . 2_655 ?
N3 Fe1 N1 94.53(4) 2_655 . ?
N3 Fe1 N1 174.81(4) . . ?
N3 Fe1 N1 174.81(4) 2_655 2_655 ?
N3 Fe1 N2 96.29(4) . . ?
N3 Fe1 N2 91.55(4) . 2_655 ?
N3 Fe1 N2 91.55(4) 2_655 . ?
N3 Fe1 N2 96.30(4) 2_655 2_655 ?
N3 Fe1 N3 81.09(5) . 2_655 ?
C1 N1 Fe1 113.71(7) . . ?
C1 N1 C13 116.10(9) . . ?
C13 N1 Fe1 130.15(7) . . ?
C2 N2 Fe1 113.61(7) . . ?
C2 N2 C19 118.85(9) . . ?
C19 N2 Fe1 127.47(7) . . ?
C25 N3 Fe1 113.75(7) . . ?
C25 N3 C32 116.99(8) . . ?
C32 N3 Fe1 129.25(7) . . ?
N1 C1 C2 116.08(9) . . ?
N1 C1 C11 135.43(10) . . ?
C11 C1 C2 108.49(10) . . ?
N2 C2 C1 115.30(10) . . ?
N2 C2 C3 137.43(10) . . ?
C3 C2 C1 107.19(9) . . ?
C4 C3 C2 135.83(12) . . ?
C4 C3 C12 119.11(11) . . ?
C12 C3 C2 105.06(10) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.19(13) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.49(13) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.10(12) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 127.81(13) . . ?
C12 C7 C6 116.11(13) . . ?
C12 C7 C8 116.08(13) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.21(12) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.28(13) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.02(13) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C1 135.38(12) . . ?
C10 C11 C12 119.75(11) . . ?
C12 C11 C1 104.86(10) . . ?
C7 C12 C3 122.97(12) . . ?
C7 C12 C11 122.65(12) . . ?
C11 C12 C3 114.37(10) . . ?
C14 C13 N1 119.32(11) . . ?
C14 C13 C18 120.69(12) . . ?
C18 C13 N1 119.91(12) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.97(15) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.77(18) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.05(15) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.76(17) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 118.73(16) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 N2 119.09(10) . . ?
C20 C19 C24 120.57(11) . . ?
C24 C19 N2 120.34(11) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.45(13) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.14(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.50(13) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.29(14) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.04(13) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N3 C25 C25 115.65(6) . 2_655 ?
N3 C25 C26 136.46(9) . . ?
C26 C25 C25 107.88(6) . 2_655 ?
C27 C26 C25 135.76(11) . . ?
C27 C26 C31 119.29(12) . . ?
C31 C26 C25 104.94(10) . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.15(12) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.55(13) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.09(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C29 128.03(19) 2_655 . ?
C31 C30 C29 115.98(9) . 2_655 ?
C31 C30 C29 115.98(9) . . ?
C26 C31 C26 114.21(15) . 2_655 ?
C30 C31 C26 122.89(7) . 2_655 ?
C30 C31 C26 122.89(7) . . ?
C33 C32 N3 119.32(10) . . ?
C37 C32 N3 119.70(10) . . ?
C37 C32 C33 120.95(10) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.83(12) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.32(13) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.55(12) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.06(13) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.28(12) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C43 115.08(12) . . ?
C39 C38 B1 122.17(11) . . ?
C43 C38 B1 122.29(12) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.70(14) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.28(16) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.00(14) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.42(15) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.52(15) . . ?
C42 C43 H43 118.7 . . ?
C45 C44 B1 124.23(13) . . ?
C49 C44 C45 114.63(14) . . ?
C49 C44 B1 120.93(13) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.44(18) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.53(19) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.86(18) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(2) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 118.5 . . ?
C48 C49 C44 123.02(19) . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C55 114.58(12) . . ?
C51 C50 B1 123.36(11) . . ?
C55 C50 B1 121.77(11) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 C50 122.95(13) . . ?
C52 C51 H51 118.5 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.37(14) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.79(13) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.42(13) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 118.6 . . ?
C54 C55 C50 122.90(13) . . ?
C54 C55 H55 118.6 . . ?
C57 C56 B1 121.00(12) . . ?
C61 C56 C57 114.19(13) . . ?
C61 C56 B1 124.56(11) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 123.04(15) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.73(15) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.38(15) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.54(15) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 118.5 . . ?
C60 C61 C56 123.08(13) . . ?
C60 C61 H61 118.5 . . ?
C44 B1 C38 111.76(10) . . ?
C50 B1 C38 112.57(10) . . ?
C50 B1 C44 104.09(10) . . ?
C50 B1 C56 113.40(10) . . ?
C56 B1 C38 103.04(10) . . ?
C56 B1 C44 112.28(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.34(12) . . . . ?
Fe1 N1 C1 C11 179.88(11) . . . . ?
Fe1 N1 C13 C14 -84.22(13) . . . . ?
Fe1 N1 C13 C18 99.05(13) . . . . ?
Fe1 N2 C2 C1 6.05(12) . . . . ?
Fe1 N2 C2 C3 -177.72(11) . . . . ?
Fe1 N2 C19 C20 -71.90(13) . . . . ?
Fe1 N2 C19 C24 108.41(12) . . . . ?
Fe1 N3 C25 C25 -2.79(14) . . . 2_655 ?
Fe1 N3 C25 C26 177.14(11) . . . . ?
Fe1 N3 C32 C33 109.74(11) . . . . ?
Fe1 N3 C32 C37 -72.17(13) . . . . ?
N1 C1 C2 N2 -3.23(14) . . . . ?
N1 C1 C2 C3 179.43(9) . . . . ?
N1 C1 C11 C10 0.9(2) . . . . ?
N1 C1 C11 C12 179.51(12) . . . . ?
N1 C13 C14 C15 -175.59(13) . . . . ?
N1 C13 C18 C17 176.40(13) . . . . ?
N2 C2 C3 C4 4.6(2) . . . . ?
N2 C2 C3 C12 -174.78(13) . . . . ?
N2 C19 C20 C21 -179.42(12) . . . . ?
N2 C19 C24 C23 179.02(12) . . . . ?
N3 C25 C26 C27 -4.4(3) . . . . ?
N3 C25 C26 C31 176.98(11) . . . . ?
N3 C32 C33 C34 177.54(11) . . . . ?
N3 C32 C37 C36 -178.16(11) . . . . ?
C1 N1 C13 C14 93.08(14) . . . . ?
C1 N1 C13 C18 -83.65(14) . . . . ?
C1 C2 C3 C4 -178.92(14) . . . . ?
C1 C2 C3 C12 1.65(12) . . . . ?
C1 C11 C12 C3 0.43(13) . . . . ?
C1 C11 C12 C7 -178.61(11) . . . . ?
C2 N2 C19 C20 111.49(12) . . . . ?
C2 N2 C19 C24 -68.19(14) . . . . ?
C2 C1 C11 C10 -177.97(13) . . . . ?
C2 C1 C11 C12 0.67(12) . . . . ?
C2 C3 C4 C5 -178.71(13) . . . . ?
C2 C3 C12 C7 177.70(11) . . . . ?
C2 C3 C12 C11 -1.33(13) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C3 C12 C7 -1.84(18) . . . . ?
C4 C3 C12 C11 179.12(11) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C5 C6 C7 C8 179.62(14) . . . . ?
C5 C6 C7 C12 0.0(2) . . . . ?
C6 C7 C8 C9 179.09(14) . . . . ?
C6 C7 C12 C3 1.50(18) . . . . ?
C6 C7 C12 C11 -179.55(11) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
C8 C7 C12 C3 -178.19(11) . . . . ?
C8 C7 C12 C11 0.77(18) . . . . ?
C8 C9 C10 C11 0.4(2) . . . . ?
C9 C10 C11 C1 177.62(13) . . . . ?
C9 C10 C11 C12 -0.86(18) . . . . ?
C10 C11 C12 C3 179.33(11) . . . . ?
C10 C11 C12 C7 0.29(18) . . . . ?
C11 C1 C2 N2 175.86(9) . . . . ?
C11 C1 C2 C3 -1.47(12) . . . . ?
C12 C3 C4 C5 0.66(19) . . . . ?
C12 C7 C8 C9 -1.3(2) . . . . ?
C13 N1 C1 C2 -179.08(9) . . . . ?
C13 N1 C1 C11 2.14(18) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C13 C18 C17 -0.3(2) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C18 C13 C14 C15 1.1(2) . . . . ?
C19 N2 C2 C1 -176.89(9) . . . . ?
C19 N2 C2 C3 -0.66(19) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C19 0.6(2) . . . . ?
C24 C19 C20 C21 0.27(19) . . . . ?
C25 N3 C32 C33 -71.81(14) . . . . ?
C25 N3 C32 C37 106.29(12) . . . . ?
C25 C25 C26 C27 175.55(15) 2_655 . . . ?
C25 C25 C26 C31 -3.08(14) 2_655 . . . ?
C25 C26 C27 C28 -179.31(15) . . . . ?
C25 C26 C31 C26 1.20(5) . . . 2_655 ?
C25 C26 C31 C30 -178.81(5) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C26 C31 C26 -177.71(14) . . . 2_655 ?
C27 C26 C31 C30 2.29(14) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C29 -179.1(2) . . . 2_655 ?
C28 C29 C30 C31 0.9(2) . . . . ?
C29 C30 C31 C26 177.72(11) . . . 2_655 ?
C29 C30 C31 C26 -2.28(11) 2_655 . . 2_655 ?
C29 C30 C31 C26 177.72(11) 2_655 . . . ?
C29 C30 C31 C26 -2.28(11) . . . . ?
C31 C26 C27 C28 -0.8(2) . . . . ?
C32 N3 C25 C25 178.51(11) . . . 2_655 ?
C32 N3 C25 C26 -1.55(18) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C32 C37 C36 -0.09(19) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C34 C35 C36 C37 -0.1(2) . . . . ?
C35 C36 C37 C32 0.4(2) . . . . ?
C37 C32 C33 C34 -0.53(19) . . . . ?
C38 C39 C40 C41 1.0(2) . . . . ?
C39 C38 C43 C42 0.4(2) . . . . ?
C39 C38 B1 C44 -156.93(13) . . . . ?
C39 C38 B1 C50 -40.21(17) . . . . ?
C39 C38 B1 C56 82.31(15) . . . . ?
C39 C40 C41 C42 -0.4(2) . . . . ?
C40 C41 C42 C43 -0.1(2) . . . . ?
C41 C42 C43 C38 0.1(2) . . . . ?
C43 C38 C39 C40 -0.9(2) . . . . ?
C43 C38 B1 C44 31.31(18) . . . . ?
C43 C38 B1 C50 148.03(13) . . . . ?
C43 C38 B1 C56 -89.45(14) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C45 C44 C49 C48 2.7(3) . . . . ?
C45 C44 B1 C38 -138.79(14) . . . . ?
C45 C44 B1 C50 99.47(15) . . . . ?
C45 C44 B1 C56 -23.57(18) . . . . ?
C45 C46 C47 C48 1.5(3) . . . . ?
C46 C47 C48 C49 -1.1(3) . . . . ?
C47 C48 C49 C44 -1.1(3) . . . . ?
C49 C44 C45 C46 -2.3(2) . . . . ?
C49 C44 B1 C38 46.77(18) . . . . ?
C49 C44 B1 C50 -74.98(16) . . . . ?
C49 C44 B1 C56 161.98(13) . . . . ?
C50 C51 C52 C53 0.4(2) . . . . ?
C51 C50 C55 C54 0.0(2) . . . . ?
C51 C50 B1 C38 -30.23(17) . . . . ?
C51 C50 B1 C44 90.97(15) . . . . ?
C51 C50 B1 C56 -146.72(13) . . . . ?
C51 C52 C53 C54 -0.2(2) . . . . ?
C52 C53 C54 C55 -0.1(2) . . . . ?
C53 C54 C55 C50 0.2(2) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
C55 C50 B1 C38 156.41(12) . . . . ?
C55 C50 B1 C44 -82.38(14) . . . . ?
C55 C50 B1 C56 39.93(16) . . . . ?
C56 C57 C58 C59 -0.1(3) . . . . ?
C57 C56 C61 C60 2.0(2) . . . . ?
C57 C56 B1 C38 76.55(15) . . . . ?
C57 C56 B1 C44 -43.85(17) . . . . ?
C57 C56 B1 C50 -161.49(13) . . . . ?
C57 C58 C59 C60 1.4(3) . . . . ?
C58 C59 C60 C61 -0.8(3) . . . . ?
C59 C60 C61 C56 -0.9(2) . . . . ?
C61 C56 C57 C58 -1.5(2) . . . . ?
C61 C56 B1 C38 -97.36(14) . . . . ?
C61 C56 B1 C44 142.24(12) . . . . ?
C61 C56 B1 C50 24.60(17) . . . . ?
B1 C38 C39 C40 -173.22(13) . . . . ?
B1 C38 C43 C42 172.65(14) . . . . ?
B1 C44 C45 C46 -177.08(15) . . . . ?
B1 C44 C49 C48 177.70(17) . . . . ?
B1 C50 C51 C52 -174.06(13) . . . . ?
B1 C50 C55 C54 173.90(13) . . . . ?
B1 C56 C57 C58 -176.00(15) . . . . ?
B1 C56 C61 C60 176.30(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.000 552.1 136.6 '2 C6H14O'
2 0.250 0.750 0.500 552.1 136.6 '2 C6H14O'
3 0.750 0.250 0.500 552.1 136.6 '2 C6H14O'
4 0.750 0.750 0.000 552.1 136.6 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj4-037-mecn-ipr2o-400k
_database_code_depnum_ccdc_archive 'CCDC 2393561'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.790(6)
_cell_length_b                   13.680(3)
_cell_length_c                   30.560(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.40(3)
_cell_angle_gamma                90
_cell_volume                     10662(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2179
_cell_measurement_temperature    400.0(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            141625
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.346
_diffrn_reflns_theta_min         1.452
_diffrn_ambient_temperature      400.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9471
_reflns_number_total             13115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00135(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         13115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.042
_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)+(0.0942P)²+0.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.126) H5(0.143) H6(0.146) H8(0.146) H9(0.144) H10(0.123)
 H14(0.135) H15(0.184) H16(0.204) H17(0.187) H18(0.14) H20(0.12) H21(0.151)
 H22(0.162) H23(0.157) H24(0.129) H27(0.135) H28(0.168) H29(0.173) H33(0.117)
 H34(0.139) H35(0.15) H36(0.142) H37(0.118) H39(0.136) H40(0.153) H41(0.162)
 H42(0.162) H43(0.141) H45(0.156) H46(0.193) H47(0.202) H48(0.199) H49(0.165)
 H51(0.135) H52(0.149) H53(0.149) H54(0.146) H55(0.129) H57(0.146) H58(0.17)
 H59(0.16) H60(0.145) H61(0.124)
 Fixed X: Fe1(0.5) H4(0.697557) H5(0.748252) H6(0.71143) H8(0.624238)
 H9(0.535942) H10(0.487755) H14(0.442546) H15(0.369755) H16(0.330018)
 H17(0.359353) H18(0.432547) H20(0.602715) H21(0.6743) H22(0.735017)
 H23(0.72653) H24(0.654517) H27(0.517982) H28(0.515275) H29(0.505638) C30(0.5)
 C31(0.5) H33(0.599905) H34(0.619442) H35(0.556819) H36(0.474682) H37(0.453956)
 H39(0.949583) H40(1.039279) H41(1.086872) H42(1.043638) H43(0.953944)
 H45(0.796611) H46(0.76127) H47(0.794767) H48(0.858773) H49(0.893618)
 H51(0.901731) H52(0.857854) H53(0.77463) H54(0.736612) H55(0.780767)
 H57(0.881472) H58(0.871802) H59(0.850262) H60(0.839886) H61(0.849263)
 Fixed Y: H4(0.772645) H5(0.866863) H6(0.975064) H8(1.057205) H9(1.070336)
 H10(0.977975) H14(0.955005) H15(1.038608) H16(0.990262) H17(0.855691)
 H18(0.770724) H20(0.536651) H21(0.448251) H22(0.519974) H23(0.679917)
 H24(0.770171) H27(0.387094) H28(0.216661) H29(0.126879) H33(0.542578)
 H34(0.543812) H35(0.588507) H36(0.6331) H37(0.632677) H39(0.634566)
 H40(0.632457) H41(0.734568) H42(0.839902) H43(0.838206) H45(0.874487)
 H46(0.91733) H47(0.849545) H48(0.733415) H49(0.691659) H51(0.548817)
 H52(0.403759) H53(0.399771) H54(0.543386) H55(0.687453) H57(0.944458)
 H58(1.056453) H59(1.008462) H60(0.845205) H61(0.732205)
 Fixed Z: Fe1(0.25) H4(0.374347) H5(0.440291) H6(0.474136) H8(0.47237)
 H9(0.435268) H10(0.367744) H14(0.24306) H15(0.242825) H16(0.291267)
 H17(0.338733) H18(0.340665) H20(0.321894) H21(0.322983) H22(0.300759)
 H23(0.277762) H24(0.275193) H27(0.15294) H28(0.150702) H29(0.208863) C30(0.25)
 C31(0.25) H33(0.20519) H34(0.137955) H35(0.065411) H36(0.058452) H37(0.124737)
 H39(0.506077) H40(0.540498) H41(0.513018) H42(0.451043) H43(0.415154)
 H45(0.379714) H46(0.300528) H47(0.249094) H48(0.276387) H49(0.355158)
 H51(0.426152) H52(0.417307) H53(0.416314) H54(0.425992) H55(0.435555)
 H57(0.441341) H58(0.491956) H59(0.554286) H60(0.564492) H61(0.51372)
;
_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 0.500000 0.70066(2) 0.250000 0.07251(10) Uani 1 2 d S T P . .
N1 N 0.49168(4) 0.80750(7) 0.29419(4) 0.0807(3) Uani 1 1 d . . . . .
N2 N 0.57729(4) 0.71657(7) 0.29834(4) 0.0801(3) Uani 1 1 d . . . . .
N3 N 0.51200(4) 0.58457(8) 0.21237(3) 0.0795(2) Uani 1 1 d . . . . .
C1 C 0.53538(5) 0.83499(9) 0.32700(5) 0.0798(3) Uani 1 1 d . . . . .
C2 C 0.58404(5) 0.78586(9) 0.32878(5) 0.0796(3) Uani 1 1 d . . . . .
C3 C 0.62831(6) 0.82979(11) 0.36814(5) 0.0888(3) Uani 1 1 d . . . . .
C4 C 0.68174(6) 0.81741(13) 0.38735(6) 0.1048(4) Uani 1 1 d . . . . .
H4 H 0.697557 0.772645 0.374347 0.126 Uiso 1 1 calc R U . . .
C5 C 0.71200(8) 0.87426(16) 0.42728(7) 0.1191(5) Uani 1 1 d . . . . .
H5 H 0.748252 0.866863 0.440291 0.143 Uiso 1 1 calc R U . . .
C6 C 0.68996(8) 0.93981(15) 0.44751(6) 0.1218(6) Uani 1 1 d . . . . .
H6 H 0.711430 0.975064 0.474136 0.146 Uiso 1 1 calc R U . . .
C7 C 0.63536(8) 0.95519(12) 0.42893(5) 0.1046(4) Uani 1 1 d . . . . .
C8 C 0.60652(9) 1.01921(14) 0.44552(7) 0.1217(6) Uani 1 1 d . . . . .
H8 H 0.624238 1.057205 0.472370 0.146 Uiso 1 1 calc R U . . .
C9 C 0.55337(9) 1.02685(13) 0.42324(7) 0.1199(6) Uani 1 1 d . . . . .
H9 H 0.535942 1.070336 0.435268 0.144 Uiso 1 1 calc R U . . .
C10 C 0.52397(7) 0.97128(11) 0.38271(6) 0.1025(4) Uani 1 1 d . . . . .
H10 H 0.487755 0.977975 0.367744 0.123 Uiso 1 1 calc R U . . .
C11 C 0.55060(6) 0.90656(10) 0.36588(5) 0.0885(3) Uani 1 1 d . . . . .
C12 C 0.60561(6) 0.89926(10) 0.38860(5) 0.0914(4) Uani 1 1 d . . . . .
C13 C 0.44488(5) 0.85621(10) 0.29238(6) 0.0899(3) Uani 1 1 d . . . . .
C14 C 0.42619(7) 0.93502(12) 0.26284(7) 0.1122(5) Uani 1 1 d . . . . .
H14 H 0.442546 0.955005 0.243060 0.135 Uiso 1 1 calc R U . . .
C15 C 0.38257(10) 0.98485(18) 0.26270(10) 0.1535(9) Uani 1 1 d . . . . .
H15 H 0.369755 1.038608 0.242825 0.184 Uiso 1 1 calc R U . . .
C16 C 0.35880(10) 0.9558(2) 0.29114(14) 0.1698(12) Uani 1 1 d . . . . .
H16 H 0.330018 0.990262 0.291267 0.204 Uiso 1 1 calc R U . . .
C17 C 0.37663(10) 0.8761(2) 0.31977(11) 0.1559(10) Uani 1 1 d . . . . .
H17 H 0.359353 0.855691 0.338733 0.187 Uiso 1 1 calc R U . . .
C18 C 0.42025(8) 0.82491(14) 0.32098(8) 0.1168(5) Uani 1 1 d . . . . .
H18 H 0.432547 0.770724 0.340665 0.140 Uiso 1 1 calc R U . . .
C19 C 0.62224(5) 0.66253(11) 0.29896(5) 0.0866(3) Uani 1 1 d . . . . .
C20 C 0.62757(6) 0.56610(11) 0.31293(6) 0.1002(4) Uani 1 1 d . . . . .
H20 H 0.602715 0.536651 0.321894 0.120 Uiso 1 1 calc R U . . .
C21 C 0.67036(8) 0.51339(15) 0.31349(8) 0.1260(6) Uani 1 1 d . . . . .
H21 H 0.674300 0.448251 0.322983 0.151 Uiso 1 1 calc R U . . .
C22 C 0.70646(8) 0.55605(19) 0.30032(9) 0.1346(7) Uani 1 1 d . . . . .
H22 H 0.735017 0.519974 0.300759 0.162 Uiso 1 1 calc R U . . .
C23 C 0.70134(8) 0.6510(2) 0.28646(8) 0.1305(6) Uani 1 1 d . . . . .
H23 H 0.726530 0.679917 0.277762 0.157 Uiso 1 1 calc R U . . .
C24 C 0.65846(7) 0.70539(13) 0.28524(7) 0.1075(5) Uani 1 1 d . . . . .
H24 H 0.654517 0.770171 0.275193 0.129 Uiso 1 1 calc R U . . .
C25 C 0.50593(5) 0.50051(10) 0.22825(4) 0.0790(3) Uani 1 1 d . . . . .
C26 C 0.50754(6) 0.39852(11) 0.21441(5) 0.0921(4) Uani 1 1 d . . . . .
C27 C 0.51331(8) 0.35183(13) 0.17697(7) 0.1127(5) Uani 1 1 d . . . . .
H27 H 0.517982 0.387094 0.152940 0.135 Uiso 1 1 calc R U . . .
C28 C 0.51192(10) 0.24892(15) 0.17613(9) 0.1402(8) Uani 1 1 d . . . . .
H28 H 0.515275 0.216661 0.150702 0.168 Uiso 1 1 calc R U . . .
C29 C 0.50589(11) 0.19472(14) 0.21089(10) 0.1439(9) Uani 1 1 d . . . . .
H29 H 0.505638 0.126879 0.208863 0.173 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.23979(18) 0.250000 0.1238(8) Uani 1 2 d S T P . .
C31 C 0.500000 0.34271(16) 0.250000 0.0986(6) Uani 1 2 d S T P . .
C32 C 0.52481(5) 0.58668(10) 0.17103(4) 0.0835(3) Uani 1 1 d . . . . .
C33 C 0.57458(6) 0.56052(13) 0.17567(5) 0.0979(4) Uani 1 1 d . . . . .
H33 H 0.599905 0.542578 0.205190 0.117 Uiso 1 1 calc R U . . .
C34 C 0.58614(8) 0.56148(15) 0.13546(7) 0.1162(5) Uani 1 1 d . . . . .
H34 H 0.619442 0.543812 0.137955 0.139 Uiso 1 1 calc R U . . .
C35 C 0.54878(10) 0.58830(15) 0.09219(7) 0.1249(6) Uani 1 1 d . . . . .
H35 H 0.556819 0.588507 0.065411 0.150 Uiso 1 1 calc R U . . .
C36 C 0.49977(9) 0.61476(15) 0.08801(6) 0.1186(6) Uani 1 1 d . . . . .
H36 H 0.474682 0.633100 0.058452 0.142 Uiso 1 1 calc R U . . .
C37 C 0.48728(7) 0.61442(12) 0.12750(5) 0.0982(4) Uani 1 1 d . . . . .
H37 H 0.453956 0.632677 0.124737 0.118 Uiso 1 1 calc R U . . .
C38 C 0.93984(6) 0.73525(12) 0.45557(6) 0.0965(4) Uani 1 1 d . . . . .
C39 C 0.96802(7) 0.67569(15) 0.49401(7) 0.1133(5) Uani 1 1 d . . . . .
H39 H 0.949583 0.634566 0.506077 0.136 Uiso 1 1 calc R U . . .
C40 C 1.02211(8) 0.67458(17) 0.51518(8) 0.1276(6) Uani 1 1 d . . . . .
H40 H 1.039279 0.632457 0.540498 0.153 Uiso 1 1 calc R U . . .
C41 C 1.05043(8) 0.7353(2) 0.49896(9) 0.1347(7) Uani 1 1 d . . . . .
H41 H 1.086872 0.734568 0.513018 0.162 Uiso 1 1 calc R U . . .
C42 C 1.02475(9) 0.79724(18) 0.46191(10) 0.1347(7) Uani 1 1 d . . . . .
H42 H 1.043638 0.839902 0.451043 0.162 Uiso 1 1 calc R U . . .
C43 C 0.97065(8) 0.79623(14) 0.44065(8) 0.1176(5) Uani 1 1 d . . . . .
H43 H 0.953944 0.838206 0.415154 0.141 Uiso 1 1 calc R U . . .
C44 C 0.85103(7) 0.78045(13) 0.37825(6) 0.1043(4) Uani 1 1 d . . . . .
C45 C 0.81022(9) 0.84631(16) 0.35937(8) 0.1298(6) Uani 1 1 d . . . . .
H45 H 0.796611 0.874487 0.379714 0.156 Uiso 1 1 calc R U . . .
C46 C 0.78859(11) 0.8724(2) 0.31169(10) 0.1606(9) Uani 1 1 d . . . . .
H46 H 0.761270 0.917330 0.300528 0.193 Uiso 1 1 calc R U . . .
C47 C 0.80806(15) 0.8309(3) 0.28098(10) 0.1687(11) Uani 1 1 d . . . . .
H47 H 0.794767 0.849545 0.249094 0.202 Uiso 1 1 calc R U . . .
C48 C 0.84645(13) 0.7633(3) 0.29726(9) 0.1660(10) Uani 1 1 d . . . . .
H48 H 0.858773 0.733415 0.276387 0.199 Uiso 1 1 calc R U . . .
C49 C 0.86729(9) 0.7387(2) 0.34479(7) 0.1376(7) Uani 1 1 d . . . . .
H49 H 0.893618 0.691659 0.355158 0.165 Uiso 1 1 calc R U . . .
C50 C 0.84721(6) 0.63776(12) 0.43214(5) 0.0947(4) Uani 1 1 d . . . . .
C51 C 0.86834(7) 0.54911(14) 0.42632(7) 0.1127(5) Uani 1 1 d . . . . .
H51 H 0.901731 0.548817 0.426152 0.135 Uiso 1 1 calc R U . . .
C52 C 0.84195(9) 0.46136(14) 0.42078(7) 0.1240(6) Uani 1 1 d . . . . .
H52 H 0.857854 0.403759 0.417307 0.149 Uiso 1 1 calc R U . . .
C53 C 0.79260(9) 0.45868(16) 0.42037(7) 0.1243(6) Uani 1 1 d . . . . .
H53 H 0.774630 0.399771 0.416314 0.149 Uiso 1 1 calc R U . . .
C54 C 0.77009(8) 0.54396(16) 0.42602(7) 0.1216(6) Uani 1 1 d . . . . .
H54 H 0.736612 0.543386 0.425992 0.146 Uiso 1 1 calc R U . . .
C55 C 0.79697(6) 0.63051(14) 0.43174(6) 0.1076(4) Uani 1 1 d . . . . .
H55 H 0.780767 0.687453 0.435555 0.129 Uiso 1 1 calc R U . . .
C56 C 0.86530(6) 0.82254(11) 0.46974(6) 0.0940(4) Uani 1 1 d . . . . .
C57 C 0.87247(9) 0.92274(14) 0.46593(8) 0.1216(5) Uani 1 1 d . . . . .
H57 H 0.881472 0.944458 0.441341 0.146 Uiso 1 1 calc R U . . .
C58 C 0.86695(10) 0.99054(16) 0.49647(10) 0.1420(7) Uani 1 1 d . . . . .
H58 H 0.871802 1.056453 0.491956 0.170 Uiso 1 1 calc R U . . .
C59 C 0.85437(9) 0.96253(17) 0.53360(9) 0.1332(6) Uani 1 1 d . . . . .
H59 H 0.850262 1.008462 0.554286 0.160 Uiso 1 1 calc R U . . .
C60 C 0.84808(8) 0.86599(16) 0.53929(7) 0.1212(5) Uani 1 1 d . . . . .
H60 H 0.839886 0.845205 0.564492 0.145 Uiso 1 1 calc R U . . .
C61 C 0.85360(7) 0.79792(12) 0.50838(6) 0.1034(4) Uani 1 1 d . . . . .
H61 H 0.849263 0.732205 0.513720 0.124 Uiso 1 1 calc R U . . .
B1 B 0.87568(7) 0.74382(14) 0.43398(6) 0.0945(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0643(11) . ?
Fe1 N1 2.0642(11) 2_655 ?
Fe1 N2 2.0791(14) 2_655 ?
Fe1 N2 2.0791(14) . ?
Fe1 N3 2.0640(11) . ?
Fe1 N3 2.0640(11) 2_655 ?
N1 C1 1.2862(18) . ?
N1 C13 1.4428(17) . ?
N2 C2 1.2888(17) . ?
N2 C19 1.4449(17) . ?
N3 C25 1.2849(17) . ?
N3 C32 1.4426(15) . ?
C1 C2 1.4916(19) . ?
C1 C11 1.4663(18) . ?
C2 C3 1.465(2) . ?
C3 C4 1.373(2) . ?
C3 C12 1.416(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.409(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.407(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(2) . ?
C11 C12 1.409(2) . ?
C13 C14 1.369(2) . ?
C13 C18 1.375(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.344(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(2) . ?
C19 C24 1.367(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.356(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(3) . ?
C24 H24 0.9300 . ?
C25 C25 1.491(2) 2_655 ?
C25 C26 1.4639(19) . ?
C26 C27 1.374(2) . ?
C26 C31 1.4109(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.408(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.359(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.411(2) . ?
C30 C31 1.408(3) . ?
C32 C33 1.380(2) . ?
C32 C37 1.378(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.365(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(2) . ?
C38 C43 1.395(2) . ?
C38 B1 1.641(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.366(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(3) . ?
C44 C49 1.394(3) . ?
C44 B1 1.641(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.349(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.375(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.389(2) . ?
C50 C55 1.395(2) . ?
C50 B1 1.643(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.367(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.367(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.374(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.397(2) . ?
C56 C61 1.385(2) . ?
C56 B1 1.639(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.367(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.368(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.352(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(3) . ?
C61 H61 0.9300 . ?

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 N1 89.84(6) 2_655 . ?
N1 Fe1 N2 92.18(5) . 2_655 ?
N1 Fe1 N2 79.26(5) . . ?
N1 Fe1 N2 79.26(5) 2_655 2_655 ?
N1 Fe1 N2 92.18(5) 2_655 . ?
N2 Fe1 N2 167.98(6) . 2_655 ?
N3 Fe1 N1 173.77(4) . . ?
N3 Fe1 N1 173.77(4) 2_655 2_655 ?
N3 Fe1 N1 95.48(4) 2_655 . ?
N3 Fe1 N1 95.48(4) . 2_655 ?
N3 Fe1 N2 91.99(4) 2_655 . ?
N3 Fe1 N2 97.27(4) . . ?
N3 Fe1 N2 91.98(4) . 2_655 ?
N3 Fe1 N2 97.26(4) 2_655 2_655 ?
N3 Fe1 N3 79.39(6) 2_655 . ?
C1 N1 Fe1 113.62(9) . . ?
C1 N1 C13 116.90(11) . . ?
C13 N1 Fe1 129.46(9) . . ?
C2 N2 Fe1 113.77(9) . . ?
C2 N2 C19 119.31(12) . . ?
C19 N2 Fe1 126.84(9) . . ?
C25 N3 Fe1 113.81(8) . . ?
C25 N3 C32 117.62(11) . . ?
C32 N3 Fe1 128.55(9) . . ?
N1 C1 C2 117.28(11) . . ?
N1 C1 C11 134.92(13) . . ?
C11 C1 C2 107.80(12) . . ?
N2 C2 C1 115.80(12) . . ?
N2 C2 C3 136.76(13) . . ?
C3 C2 C1 107.38(11) . . ?
C4 C3 C2 135.52(15) . . ?
C4 C3 C12 119.31(14) . . ?
C12 C3 C2 105.17(12) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.31(18) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.28(18) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.39(16) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 128.51(17) . . ?
C12 C7 C6 115.86(17) . . ?
C12 C7 C8 115.63(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.73(16) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.28(17) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.79(18) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C1 134.97(15) . . ?
C10 C11 C12 120.00(14) . . ?
C12 C11 C1 105.02(12) . . ?
C7 C12 C3 122.82(15) . . ?
C7 C12 C11 122.56(15) . . ?
C11 C12 C3 114.61(12) . . ?
C14 C13 N1 119.27(14) . . ?
C14 C13 C18 120.68(15) . . ?
C18 C13 N1 120.04(15) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 118.4(2) . . ?
C13 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 N2 118.73(13) . . ?
C24 C19 N2 120.97(14) . . ?
C24 C19 C20 120.30(14) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.29(17) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.42(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.52(18) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.30(18) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C25 116.44(7) . 2_655 ?
N3 C25 C26 136.08(11) . . ?
C26 C25 C25 107.49(7) . 2_655 ?
C27 C26 C25 135.29(14) . . ?
C27 C26 C31 119.50(15) . . ?
C31 C26 C25 105.19(12) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 117.94(16) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.81(17) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.03(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C29 128.2(3) . 2_655 ?
C31 C30 C29 115.91(13) . 2_655 ?
C31 C30 C29 115.91(13) . . ?
C26 C31 C26 114.49(19) 2_655 . ?
C30 C31 C26 122.76(9) . . ?
C30 C31 C26 122.76(9) . 2_655 ?
C33 C32 N3 119.39(12) . . ?
C37 C32 N3 119.69(12) . . ?
C37 C32 C33 120.92(12) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.77(15) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.32(17) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.49(15) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.31(17) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 119.18(15) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C43 114.49(17) . . ?
C39 C38 B1 122.67(15) . . ?
C43 C38 B1 122.38(16) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.1(2) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(2) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 118.4 . . ?
C42 C43 C38 123.2(2) . . ?
C42 C43 H43 118.4 . . ?
C45 C44 C49 114.35(19) . . ?
C45 C44 B1 124.54(17) . . ?
C49 C44 B1 120.84(17) . . ?
C44 C45 H45 118.4 . . ?
C44 C45 C46 123.3(2) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.1(3) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 118.3 . . ?
C48 C49 C44 123.4(3) . . ?
C48 C49 H49 118.3 . . ?
C51 C50 C55 114.16(15) . . ?
C51 C50 B1 123.58(14) . . ?
C55 C50 B1 122.00(14) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 C50 122.91(18) . . ?
C52 C51 H51 118.5 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.42(19) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 118.93(18) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.92(18) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 118.2 . . ?
C54 C55 C50 123.66(18) . . ?
C54 C55 H55 118.2 . . ?
C57 C56 B1 121.35(15) . . ?
C61 C56 C57 113.54(16) . . ?
C61 C56 B1 124.86(14) . . ?
C56 C57 H57 118.3 . . ?
C58 C57 C56 123.41(19) . . ?
C58 C57 H57 118.3 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.7(2) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 121.0 . . ?
C60 C59 C58 118.0(2) . . ?
C60 C59 H59 121.0 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 121.09(19) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 H61 118.4 . . ?
C60 C61 C56 123.23(17) . . ?
C60 C61 H61 118.4 . . ?
C38 B1 C50 112.47(13) . . ?
C44 B1 C38 112.20(13) . . ?
C44 B1 C50 103.73(13) . . ?
C56 B1 C38 103.27(13) . . ?
C56 B1 C44 112.33(14) . . ?
C56 B1 C50 113.14(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.04(14) . . . . ?
Fe1 N1 C1 C11 179.48(12) . . . . ?
Fe1 N1 C13 C14 -83.80(17) . . . . ?
Fe1 N1 C13 C18 97.78(16) . . . . ?
Fe1 N2 C2 C1 5.66(14) . . . . ?
Fe1 N2 C2 C3 -177.68(13) . . . . ?
Fe1 N2 C19 C20 -72.20(16) . . . . ?
Fe1 N2 C19 C24 106.72(15) . . . . ?
Fe1 N3 C25 C25 -2.85(18) . . . 2_655 ?
Fe1 N3 C25 C26 177.07(14) . . . . ?
Fe1 N3 C32 C33 108.25(14) . . . . ?
Fe1 N3 C32 C37 -71.95(16) . . . . ?
N1 C1 C2 N2 -3.20(17) . . . . ?
N1 C1 C2 C3 179.20(12) . . . . ?
N1 C1 C11 C10 0.9(3) . . . . ?
N1 C1 C11 C12 -179.96(15) . . . . ?
N1 C13 C14 C15 -177.00(18) . . . . ?
N1 C13 C18 C17 177.31(18) . . . . ?
N2 C2 C3 C4 3.7(3) . . . . ?
N2 C2 C3 C12 -175.49(15) . . . . ?
N2 C19 C20 C21 179.73(15) . . . . ?
N2 C19 C24 C23 179.81(16) . . . . ?
N3 C25 C26 C27 -4.6(3) . . . . ?
N3 C25 C26 C31 176.87(14) . . . . ?
N3 C32 C33 C34 179.05(15) . . . . ?
N3 C32 C37 C36 -179.04(15) . . . . ?
C1 N1 C13 C14 94.13(17) . . . . ?
C1 N1 C13 C18 -84.29(18) . . . . ?
C1 C2 C3 C4 -179.42(17) . . . . ?
C1 C2 C3 C12 1.36(14) . . . . ?
C1 C11 C12 C3 0.37(16) . . . . ?
C1 C11 C12 C7 -178.41(13) . . . . ?
C2 N2 C19 C20 111.39(15) . . . . ?
C2 N2 C19 C24 -69.68(18) . . . . ?
C2 C1 C11 C10 -178.58(16) . . . . ?
C2 C1 C11 C12 0.52(14) . . . . ?
C2 C3 C4 C5 -178.56(16) . . . . ?
C2 C3 C12 C7 177.67(13) . . . . ?
C2 C3 C12 C11 -1.11(16) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C3 C12 C7 -1.7(2) . . . . ?
C4 C3 C12 C11 179.51(14) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C8 179.69(19) . . . . ?
C5 C6 C7 C12 -0.1(3) . . . . ?
C6 C7 C8 C9 179.26(19) . . . . ?
C6 C7 C12 C3 1.4(2) . . . . ?
C6 C7 C12 C11 -179.87(14) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 C3 -178.39(14) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C1 177.66(16) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C10 C11 C12 C3 179.64(14) . . . . ?
C10 C11 C12 C7 0.8(2) . . . . ?
C11 C1 C2 N2 176.41(11) . . . . ?
C11 C1 C2 C3 -1.19(14) . . . . ?
C12 C3 C4 C5 0.6(2) . . . . ?
C12 C7 C8 C9 -0.9(3) . . . . ?
C13 N1 C1 C2 -179.30(11) . . . . ?
C13 N1 C1 C11 1.2(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C13 -0.4(4) . . . . ?
C18 C13 C14 C15 1.4(3) . . . . ?
C19 N2 C2 C1 -177.49(11) . . . . ?
C19 N2 C2 C3 -0.8(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C19 C24 C23 -1.3(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C25 N3 C32 C33 -73.29(17) . . . . ?
C25 N3 C32 C37 106.51(16) . . . . ?
C25 C25 C26 C27 175.35(19) 2_655 . . . ?
C25 C25 C26 C31 -3.20(17) 2_655 . . . ?
C25 C26 C27 C28 -179.02(19) . . . . ?
C25 C26 C31 C26 1.25(7) . . . 2_655 ?
C25 C26 C31 C30 -178.75(7) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C26 C31 C26 -177.58(18) . . . 2_655 ?
C27 C26 C31 C30 2.43(18) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C29 -179.1(3) . . . 2_655 ?
C28 C29 C30 C31 0.9(3) . . . . ?
C29 C30 C31 C26 177.47(15) 2_655 . . . ?
C29 C30 C31 C26 -2.53(15) 2_655 . . 2_655 ?
C29 C30 C31 C26 -2.53(15) . . . . ?
C29 C30 C31 C26 177.47(15) . . . 2_655 ?
C31 C26 C27 C28 -0.6(3) . . . . ?
C32 N3 C25 C25 178.47(13) . . . 2_655 ?
C32 N3 C25 C26 -1.6(2) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C32 C37 C36 0.8(2) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C36 C37 C32 -0.3(3) . . . . ?
C37 C32 C33 C34 -0.7(2) . . . . ?
C38 C39 C40 C41 1.2(3) . . . . ?
C39 C38 C43 C42 0.5(3) . . . . ?
C39 C38 B1 C44 -156.74(16) . . . . ?
C39 C38 B1 C50 -40.2(2) . . . . ?
C39 C38 B1 C56 82.07(19) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C43 -1.4(3) . . . . ?
C41 C42 C43 C38 1.0(3) . . . . ?
C43 C38 C39 C40 -1.6(3) . . . . ?
C43 C38 B1 C44 31.5(2) . . . . ?
C43 C38 B1 C50 147.99(16) . . . . ?
C43 C38 B1 C56 -89.69(18) . . . . ?
C44 C45 C46 C47 0.4(4) . . . . ?
C45 C44 C49 C48 2.7(4) . . . . ?
C45 C44 B1 C38 -139.54(18) . . . . ?
C45 C44 B1 C50 98.8(2) . . . . ?
C45 C44 B1 C56 -23.7(2) . . . . ?
C45 C46 C47 C48 2.3(5) . . . . ?
C46 C47 C48 C49 -2.4(5) . . . . ?
C47 C48 C49 C44 -0.3(5) . . . . ?
C49 C44 C45 C46 -2.8(3) . . . . ?
C49 C44 B1 C38 46.7(2) . . . . ?
C49 C44 B1 C50 -74.9(2) . . . . ?
C49 C44 B1 C56 162.55(18) . . . . ?
C50 C51 C52 C53 0.6(3) . . . . ?
C51 C50 C55 C54 -0.2(3) . . . . ?
C51 C50 B1 C38 -29.6(2) . . . . ?
C51 C50 B1 C44 91.83(19) . . . . ?
C51 C50 B1 C56 -146.19(16) . . . . ?
C51 C52 C53 C54 -0.7(3) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C53 C54 C55 C50 0.1(3) . . . . ?
C55 C50 C51 C52 -0.2(3) . . . . ?
C55 C50 B1 C38 156.69(15) . . . . ?
C55 C50 B1 C44 -81.85(18) . . . . ?
C55 C50 B1 C56 40.1(2) . . . . ?
C56 C57 C58 C59 0.8(4) . . . . ?
C57 C56 C61 C60 1.8(3) . . . . ?
C57 C56 B1 C38 77.21(19) . . . . ?
C57 C56 B1 C44 -43.9(2) . . . . ?
C57 C56 B1 C50 -160.93(16) . . . . ?
C57 C58 C59 C60 0.6(4) . . . . ?
C58 C59 C60 C61 -0.7(4) . . . . ?
C59 C60 C61 C56 -0.6(3) . . . . ?
C61 C56 C57 C58 -1.9(3) . . . . ?
C61 C56 B1 C38 -96.76(17) . . . . ?
C61 C56 B1 C44 142.13(16) . . . . ?
C61 C56 B1 C50 25.1(2) . . . . ?
B1 C38 C39 C40 -173.93(18) . . . . ?
B1 C38 C43 C42 172.84(18) . . . . ?
B1 C44 C45 C46 -176.9(2) . . . . ?
B1 C44 C49 C48 177.1(2) . . . . ?
B1 C50 C51 C52 -174.33(17) . . . . ?
B1 C50 C55 C54 174.08(17) . . . . ?
B1 C56 C57 C58 -176.5(2) . . . . ?
B1 C56 C61 C60 176.15(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1.4 0.0 ?
2 0.000 0.000 0.500 1.4 0.0 ?
3 0.250 0.250 1.000 597.4 129.8 '2 C6H14O'
4 0.250 0.750 0.500 597.4 129.8 '2 C6H14O'
5 0.500 0.500 1.000 1.4 0.0 ?
6 0.500 0.500 0.500 1.4 0.0 ?
7 0.750 0.250 0.500 597.4 129.8 '2 C6H14O'
8 0.750 0.750 1.000 597.4 129.8 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_jj4-037-mecn-ipr2o-400k 
;
PROBLEM: Hirshfeld Test Diff for C41 - C42         7.5 S.U.
RESPONSE: Due to increased thermal motion for data collected at 400K.  These
          atoms are correctly assigned.
;
####################################################################### 
# 
# 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_jj4-037-mecn-ipr2o-100k
_database_code_depnum_ccdc_archive 'CCDC 2393554'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.310(6)
_cell_length_b                   13.370(3)
_cell_length_c                   30.170(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.31(3)
_cell_angle_gamma                90
_cell_volume                     10039(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.62
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            132131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.226
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11118
_reflns_number_total             12209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0400
_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)+(0.0558P)²+5.3594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.05) H5(0.053) H6(0.051) H8(0.048) H9(0.047) H10(0.044)
 H14(0.049) H15(0.062) H16(0.069) H17(0.068) H18(0.057) H20(0.043) H21(0.05)
 H22(0.057) H23(0.057) H24(0.05) H27(0.042) H28(0.05) H29(0.056) H33(0.042)
 H34(0.046) H35(0.051) H36(0.053) H37(0.047) H39(0.044) H40(0.047) H41(0.047)
 H42(0.046) H43(0.043) H45(0.052) H46(0.069) H47(0.074) H48(0.064) H49(0.049)
 H51(0.041) H52(0.043) H53(0.046) H54(0.05) H55(0.046) H57(0.056) H58(0.068)
 H59(0.067) H60(0.057) H61(0.048)
 Fixed X: Fe1(0.5) H4(0.702094) H5(0.75441) H6(0.715754) H8(0.626001)
 H9(0.533668) H10(0.484232) H14(0.440356) H15(0.367399) H16(0.326353)
 H17(0.355695) H18(0.430063) H20(0.600549) H21(0.674397) H22(0.740095)
 H23(0.731994) H24(0.657704) H27(0.518484) H28(0.515285) H29(0.506039) C30(0.5)
 C31(0.5) H33(0.602114) H34(0.621627) H35(0.557501) H36(0.472582) H37(0.45193)
 H39(0.950391) H40(1.043594) H41(1.092209) H42(1.045644) H43(0.952293)
 H45(0.792565) H46(0.755597) H47(0.788481) H48(0.857557) H49(0.893374)
 H51(0.901284) H52(0.856585) H53(0.771393) H54(0.73239) H55(0.777849)
 H57(0.879962) H58(0.87175) H59(0.850301) H60(0.839835) H61(0.849317)
 Fixed Y: H4(0.775102) H5(0.874519) H6(0.986178) H8(1.064854) H9(1.073783)
 H10(0.976122) H14(0.955036) H15(1.044995) H16(0.992685) H17(0.848576)
 H18(0.760035) H20(0.524044) H21(0.431783) H22(0.508812) H23(0.676336)
 H24(0.769535) H27(0.381923) H28(0.205405) H29(0.112603) H33(0.535764)
 H34(0.533441) H35(0.585677) H36(0.637212) H37(0.637498) H39(0.625987)
 H40(0.628184) H41(0.735801) H42(0.842305) H43(0.839416) H45(0.876926)
 H46(0.919809) H47(0.848612) H48(0.730551) H49(0.686124) H51(0.541765)
 H52(0.39075) H53(0.383929) H54(0.532492) H55(0.683118) H57(0.945667)
 H58(1.064142) H59(1.015751) H60(0.845776) H61(0.726613)
 Fixed Z: Fe1(0.25) H4(0.374448) H5(0.44195) H6(0.476272) H8(0.474831)
 H9(0.436403) H10(0.367082) H14(0.240536) H15(0.242428) H16(0.292213)
 H17(0.338652) H18(0.339353) H20(0.319874) H21(0.322261) H22(0.303051)
 H23(0.280711) H24(0.277248) H27(0.151081) H28(0.148343) H29(0.208597)
 C30(0.25) C31(0.25) H33(0.206989) H34(0.138191) H35(0.062923) H36(0.05509)
 H37(0.123238) H39(0.506777) H40(0.543989) H41(0.515692) H42(0.4503)
 H43(0.413154) H45(0.377726) H46(0.296078) H47(0.242815) H48(0.272721)
 H49(0.354087) H51(0.423712) H52(0.414285) H53(0.415593) H54(0.426971)
 H55(0.437316) H57(0.438707) H58(0.490962) H59(0.555428) H60(0.567484)
 H61(0.515666)
;
_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 0.500000 0.69678(2) 0.250000 0.03134(7) Uani 1 2 d S T P . .
N1 N 0.49056(4) 0.80164(7) 0.29264(4) 0.0338(2) Uani 1 1 d . . . . .
N2 N 0.57695(4) 0.71131(7) 0.29769(4) 0.0333(2) Uani 1 1 d . . . . .
N3 N 0.51186(4) 0.58394(7) 0.21258(3) 0.03155(19) Uani 1 1 d . . . . .
C1 C 0.53503(5) 0.83260(8) 0.32628(5) 0.0342(2) Uani 1 1 d . . . . .
C2 C 0.58474(5) 0.78362(9) 0.32844(5) 0.0345(2) Uani 1 1 d . . . . .
C3 C 0.63025(5) 0.83059(9) 0.36827(5) 0.0370(3) Uani 1 1 d . . . . .
C4 C 0.68532(5) 0.82095(10) 0.38787(5) 0.0416(3) Uani 1 1 d . . . . .
H4 H 0.702094 0.775102 0.374448 0.050 Uiso 1 1 calc R U . . .
C5 C 0.71639(6) 0.88074(10) 0.42842(5) 0.0438(3) Uani 1 1 d . . . . .
H5 H 0.754410 0.874519 0.441950 0.053 Uiso 1 1 calc R U . . .
C6 C 0.69345(5) 0.94765(10) 0.44895(5) 0.0422(3) Uani 1 1 d . . . . .
H6 H 0.715754 0.986178 0.476272 0.051 Uiso 1 1 calc R U . . .
C7 C 0.63693(5) 0.95965(9) 0.42976(5) 0.0386(3) Uani 1 1 d . . . . .
C8 C 0.60741(6) 1.02444(9) 0.44703(5) 0.0401(3) Uani 1 1 d . . . . .
H8 H 0.626001 1.064854 0.474831 0.048 Uiso 1 1 calc R U . . .
C9 C 0.55223(5) 1.02949(9) 0.42404(5) 0.0393(3) Uani 1 1 d . . . . .
H9 H 0.533668 1.073783 0.436403 0.047 Uiso 1 1 calc R U . . .
C10 C 0.52226(5) 0.97100(9) 0.38267(5) 0.0367(2) Uani 1 1 d . . . . .
H10 H 0.484232 0.976122 0.367082 0.044 Uiso 1 1 calc R U . . .
C11 C 0.54999(5) 0.90600(9) 0.36552(5) 0.0361(2) Uani 1 1 d . . . . .
C12 C 0.60669(5) 0.90107(9) 0.38907(5) 0.0372(3) Uani 1 1 d . . . . .
C13 C 0.44242(5) 0.85067(9) 0.29037(5) 0.0377(3) Uani 1 1 d . . . . .
C14 C 0.42371(5) 0.93405(10) 0.26110(5) 0.0411(3) Uani 1 1 d . . . . .
H14 H 0.440356 0.955036 0.240536 0.049 Uiso 1 1 calc R U . . .
C15 C 0.38016(6) 0.98706(12) 0.26207(6) 0.0519(3) Uani 1 1 d . . . . .
H15 H 0.367399 1.044995 0.242428 0.062 Uiso 1 1 calc R U . . .
C16 C 0.35565(6) 0.95580(13) 0.29130(7) 0.0572(4) Uani 1 1 d . . . . .
H16 H 0.326353 0.992685 0.292213 0.069 Uiso 1 1 calc R U . . .
C17 C 0.37354(6) 0.87098(12) 0.31930(7) 0.0563(4) Uani 1 1 d . . . . .
H17 H 0.355695 0.848576 0.338652 0.068 Uiso 1 1 calc R U . . .
C18 C 0.41741(6) 0.81781(10) 0.31957(6) 0.0477(3) Uani 1 1 d . . . . .
H18 H 0.430063 0.760035 0.339353 0.057 Uiso 1 1 calc R U . . .
C19 C 0.62261(5) 0.65556(9) 0.29870(4) 0.0343(2) Uani 1 1 d . . . . .
C20 C 0.62721(5) 0.55497(9) 0.31192(4) 0.0355(2) Uani 1 1 d . . . . .
H20 H 0.600549 0.524044 0.319874 0.043 Uiso 1 1 calc R U . . .
C21 C 0.67100(5) 0.50043(10) 0.31337(5) 0.0415(3) Uani 1 1 d . . . . .
H21 H 0.674397 0.431783 0.322261 0.050 Uiso 1 1 calc R U . . .
C22 C 0.71000(6) 0.54627(11) 0.30181(6) 0.0472(3) Uani 1 1 d . . . . .
H22 H 0.740095 0.508812 0.303051 0.057 Uiso 1 1 calc R U . . .
C23 C 0.70521(6) 0.64562(11) 0.28857(6) 0.0479(3) Uani 1 1 d . . . . .
H23 H 0.731994 0.676336 0.280711 0.057 Uiso 1 1 calc R U . . .
C24 C 0.66125(6) 0.70119(10) 0.28667(5) 0.0417(3) Uani 1 1 d . . . . .
H24 H 0.657704 0.769535 0.277248 0.050 Uiso 1 1 calc R U . . .
C25 C 0.50605(4) 0.49668(8) 0.22829(4) 0.0298(2) Uani 1 1 d . . . . .
C26 C 0.50758(4) 0.39269(8) 0.21388(4) 0.0301(2) Uani 1 1 d . . . . .
C27 C 0.51354(5) 0.34488(9) 0.17580(4) 0.0347(2) Uani 1 1 d . . . . .
H27 H 0.518484 0.381923 0.151081 0.042 Uiso 1 1 calc R U . . .
C28 C 0.51205(5) 0.23915(10) 0.17472(5) 0.0419(3) Uani 1 1 d . . . . .
H28 H 0.515285 0.205405 0.148343 0.050 Uiso 1 1 calc R U . . .
C29 C 0.50608(6) 0.18354(10) 0.21045(6) 0.0464(3) Uani 1 1 d . . . . .
H29 H 0.506039 0.112603 0.208597 0.056 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.23023(13) 0.250000 0.0393(4) Uani 1 2 d S T P . .
C31 C 0.500000 0.33479(12) 0.250000 0.0310(3) Uani 1 2 d S T P . .
C32 C 0.52500(5) 0.58658(8) 0.17096(4) 0.0329(2) Uani 1 1 d . . . . .
C33 C 0.57583(5) 0.55583(9) 0.17616(4) 0.0346(2) Uani 1 1 d . . . . .
H33 H 0.602114 0.535764 0.206989 0.042 Uiso 1 1 calc R U . . .
C34 C 0.58733(5) 0.55509(9) 0.13535(5) 0.0381(3) Uani 1 1 d . . . . .
H34 H 0.621627 0.533441 0.138191 0.046 Uiso 1 1 calc R U . . .
C35 C 0.54912(6) 0.58573(10) 0.09052(5) 0.0429(3) Uani 1 1 d . . . . .
H35 H 0.557501 0.585677 0.062923 0.051 Uiso 1 1 calc R U . . .
C36 C 0.49870(6) 0.61643(11) 0.08586(5) 0.0446(3) Uani 1 1 d . . . . .
H36 H 0.472582 0.637212 0.055090 0.053 Uiso 1 1 calc R U . . .
C37 C 0.48643(5) 0.61677(10) 0.12625(5) 0.0390(3) Uani 1 1 d . . . . .
H37 H 0.451930 0.637498 0.123238 0.047 Uiso 1 1 calc R U . . .
C38 C 0.93984(4) 0.73198(9) 0.45527(4) 0.0324(2) Uani 1 1 d . . . . .
C39 C 0.96930(5) 0.67032(10) 0.49479(4) 0.0367(2) Uani 1 1 d . . . . .
H39 H 0.950391 0.625987 0.506777 0.044 Uiso 1 1 calc R U . . .
C40 C 1.02517(5) 0.67131(10) 0.51724(5) 0.0394(3) Uani 1 1 d . . . . .
H40 H 1.043594 0.628184 0.543989 0.047 Uiso 1 1 calc R U . . .
C41 C 1.05405(5) 0.73515(10) 0.50065(5) 0.0392(3) Uani 1 1 d . . . . .
H41 H 1.092209 0.735801 0.515692 0.047 Uiso 1 1 calc R U . . .
C42 C 1.02643(5) 0.79781(10) 0.46189(5) 0.0381(3) Uani 1 1 d . . . . .
H42 H 1.045644 0.842305 0.450300 0.046 Uiso 1 1 calc R U . . .
C43 C 0.97043(5) 0.79582(9) 0.43977(5) 0.0356(2) Uani 1 1 d . . . . .
H43 H 0.952293 0.839416 0.413154 0.043 Uiso 1 1 calc R U . . .
C44 C 0.84839(5) 0.77735(9) 0.37642(5) 0.0351(2) Uani 1 1 d . . . . .
C45 C 0.80636(5) 0.84660(10) 0.35676(5) 0.0435(3) Uani 1 1 d . . . . .
H45 H 0.792565 0.876926 0.377726 0.052 Uiso 1 1 calc R U . . .
C46 C 0.78411(6) 0.87264(12) 0.30787(6) 0.0571(4) Uani 1 1 d . . . . .
H46 H 0.755597 0.919809 0.296078 0.069 Uiso 1 1 calc R U . . .
C47 C 0.80324(6) 0.83020(15) 0.27618(6) 0.0619(5) Uani 1 1 d . . . . .
H47 H 0.788481 0.848612 0.242815 0.074 Uiso 1 1 calc R U . . .
C48 C 0.84412(6) 0.76075(14) 0.29397(5) 0.0537(4) Uani 1 1 d . . . . .
H48 H 0.857557 0.730551 0.272721 0.064 Uiso 1 1 calc R U . . .
C49 C 0.86564(5) 0.73490(11) 0.34286(5) 0.0411(3) Uani 1 1 d . . . . .
H49 H 0.893374 0.686124 0.354087 0.049 Uiso 1 1 calc R U . . .
C50 C 0.84543(4) 0.63140(9) 0.43192(4) 0.0322(2) Uani 1 1 d . . . . .
C51 C 0.86695(5) 0.54102(9) 0.42468(4) 0.0343(2) Uani 1 1 d . . . . .
H51 H 0.901284 0.541765 0.423712 0.041 Uiso 1 1 calc R U . . .
C52 C 0.84022(5) 0.45027(9) 0.41885(4) 0.0360(2) Uani 1 1 d . . . . .
H52 H 0.856585 0.390750 0.414285 0.043 Uiso 1 1 calc R U . . .
C53 C 0.78980(5) 0.44584(10) 0.41964(4) 0.0384(3) Uani 1 1 d . . . . .
H53 H 0.771393 0.383929 0.415593 0.046 Uiso 1 1 calc R U . . .
C54 C 0.76693(5) 0.53380(10) 0.42645(5) 0.0416(3) Uani 1 1 d . . . . .
H54 H 0.732390 0.532492 0.426971 0.050 Uiso 1 1 calc R U . . .
C55 C 0.79435(5) 0.62398(10) 0.43254(5) 0.0379(3) Uani 1 1 d . . . . .
H55 H 0.777849 0.683118 0.437316 0.046 Uiso 1 1 calc R U . . .
C56 C 0.86424(5) 0.82118(10) 0.46976(5) 0.0371(3) Uani 1 1 d . . . . .
C57 C 0.87142(6) 0.92418(11) 0.46470(6) 0.0467(3) Uani 1 1 d . . . . .
H57 H 0.879962 0.945667 0.438707 0.056 Uiso 1 1 calc R U . . .
C58 C 0.86660(7) 0.99545(11) 0.49588(7) 0.0567(4) Uani 1 1 d . . . . .
H58 H 0.871750 1.064142 0.490962 0.068 Uiso 1 1 calc R U . . .
C59 C 0.85429(7) 0.96704(12) 0.53423(6) 0.0560(4) Uani 1 1 d . . . . .
H59 H 0.850301 1.015751 0.555428 0.067 Uiso 1 1 calc R U . . .
C60 C 0.84792(6) 0.86646(11) 0.54112(5) 0.0476(3) Uani 1 1 d . . . . .
H60 H 0.839835 0.845776 0.567484 0.057 Uiso 1 1 calc R U . . .
C61 C 0.85326(5) 0.79529(10) 0.50975(5) 0.0396(3) Uani 1 1 d . . . . .
H61 H 0.849317 0.726613 0.515666 0.048 Uiso 1 1 calc R U . . .
B1 B 0.87411(5) 0.73986(10) 0.43337(5) 0.0329(3) 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 1.9900(10) 2_655 ?
Fe1 N1 1.9900(10) . ?
Fe1 N2 2.0087(13) 2_655 ?
Fe1 N2 2.0087(13) . ?
Fe1 N3 1.9891(10) 2_655 ?
Fe1 N3 1.9890(10) . ?
N1 C1 1.2888(17) . ?
N1 C13 1.4453(15) . ?
N2 C2 1.2954(16) . ?
N2 C19 1.4422(15) . ?
N3 C25 1.2934(15) . ?
N3 C32 1.4415(14) . ?
C1 C2 1.4844(16) . ?
C1 C11 1.4608(17) . ?
C2 C3 1.4676(19) . ?
C3 C4 1.3768(19) . ?
C3 C12 1.4242(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3770(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.4169(19) . ?
C7 C8 1.4204(18) . ?
C7 C12 1.4029(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.4136(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3851(16) . ?
C11 C12 1.4146(19) . ?
C13 C14 1.3829(19) . ?
C13 C18 1.3894(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3952(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3937(17) . ?
C19 C24 1.3903(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3858(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3920(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3929(18) . ?
C24 H24 0.9500 . ?
C25 C25 1.477(2) 2_655 ?
C25 C26 1.4624(15) . ?
C26 C27 1.3818(16) . ?
C26 C31 1.4195(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.4142(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.4157(16) . ?
C30 C31 1.398(2) . ?
C32 C33 1.3933(17) . ?
C32 C37 1.3864(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3904(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.3873(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.3906(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.3996(18) . ?
C38 C43 1.4025(16) . ?
C38 B1 1.6412(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.3915(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.3879(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.3828(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.3945(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.4021(17) . ?
C44 C49 1.4008(18) . ?
C44 B1 1.6440(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.3881(19) . ?
C49 H49 0.9500 . ?
C50 C51 1.3996(17) . ?
C50 C55 1.4063(16) . ?
C50 B1 1.6402(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.3894(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.3881(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.3861(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.3909(18) . ?
C55 H55 0.9500 . ?
C56 C57 1.4081(19) . ?
C56 C61 1.4013(18) . ?
C56 B1 1.6441(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.3914(18) . ?
C61 H61 0.9500 . ?

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 N1 90.42(6) . 2_655 ?
N1 Fe1 N2 81.05(4) 2_655 2_655 ?
N1 Fe1 N2 91.10(5) 2_655 . ?
N1 Fe1 N2 91.10(5) . 2_655 ?
N1 Fe1 N2 81.06(4) . . ?
N2 Fe1 N2 168.90(6) . 2_655 ?
N3 Fe1 N1 174.85(4) 2_655 2_655 ?
N3 Fe1 N1 174.84(4) . . ?
N3 Fe1 N1 94.17(4) . 2_655 ?
N3 Fe1 N1 94.17(4) 2_655 . ?
N3 Fe1 N2 96.49(4) . . ?
N3 Fe1 N2 91.93(4) 2_655 . ?
N3 Fe1 N2 96.50(4) 2_655 2_655 ?
N3 Fe1 N2 91.93(4) . 2_655 ?
N3 Fe1 N3 81.34(6) . 2_655 ?
C1 N1 Fe1 113.86(8) . . ?
C1 N1 C13 115.81(10) . . ?
C13 N1 Fe1 130.27(8) . . ?
C2 N2 Fe1 113.58(8) . . ?
C2 N2 C19 119.01(11) . . ?
C19 N2 Fe1 127.27(8) . . ?
C25 N3 Fe1 113.77(7) . . ?
C25 N3 C32 116.96(9) . . ?
C32 N3 Fe1 129.27(7) . . ?
N1 C1 C2 116.18(10) . . ?
N1 C1 C11 135.44(11) . . ?
C11 C1 C2 108.37(11) . . ?
N2 C2 C1 114.85(11) . . ?
N2 C2 C3 137.71(11) . . ?
C3 C2 C1 107.35(10) . . ?
C4 C3 C2 135.96(12) . . ?
C4 C3 C12 118.97(12) . . ?
C12 C3 C2 105.06(11) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.62(12) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.28(13) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.71(13) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 127.33(12) . . ?
C12 C7 C6 116.37(12) . . ?
C12 C7 C8 116.29(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.92(12) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.24(12) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.04(12) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C1 135.29(12) . . ?
C10 C11 C12 119.69(12) . . ?
C12 C11 C1 105.00(10) . . ?
C7 C12 C3 123.02(12) . . ?
C7 C12 C11 122.81(11) . . ?
C11 C12 C3 114.17(11) . . ?
C14 C13 N1 119.06(11) . . ?
C14 C13 C18 120.73(12) . . ?
C18 C13 N1 120.10(12) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.36(13) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.25(16) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.04(14) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.77(14) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 118.81(15) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 N2 118.69(10) . . ?
C24 C19 N2 120.68(11) . . ?
C24 C19 C20 120.63(11) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.45(11) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.99(12) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.41(12) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.23(13) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.29(12) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C25 115.53(6) . 2_655 ?
N3 C25 C26 136.54(10) . . ?
C26 C25 C25 107.93(6) . 2_655 ?
C27 C26 C25 135.60(10) . . ?
C27 C26 C31 119.37(11) . . ?
C31 C26 C25 105.02(10) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.00(11) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.32(12) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.05(12) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C29 127.67(17) . 2_655 ?
C31 C30 C29 116.16(8) . 2_655 ?
C31 C30 C29 116.16(8) . . ?
C26 C31 C26 113.91(14) . 2_655 ?
C30 C31 C26 123.05(7) . 2_655 ?
C30 C31 C26 123.05(7) . . ?
C33 C32 N3 119.23(11) . . ?
C37 C32 N3 119.53(10) . . ?
C37 C32 C33 121.21(10) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.69(11) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.53(12) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.20(11) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.95(12) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.41(12) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C43 115.47(11) . . ?
C39 C38 B1 122.06(10) . . ?
C43 C38 B1 121.98(11) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.66(12) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.16(12) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.97(11) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.14(12) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.58(12) . . ?
C42 C43 H43 118.7 . . ?
C45 C44 B1 124.52(12) . . ?
C49 C44 C45 114.96(12) . . ?
C49 C44 B1 120.38(11) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.62(14) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.38(14) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.80(14) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.12(15) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.5 . . ?
C48 C49 C44 123.09(13) . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C55 115.08(11) . . ?
C51 C50 B1 122.74(10) . . ?
C55 C50 B1 121.83(11) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.76(11) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.55(12) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.50(11) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.26(11) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 118.6 . . ?
C54 C55 C50 122.85(12) . . ?
C54 C55 H55 118.6 . . ?
C57 C56 B1 120.40(11) . . ?
C61 C56 C57 115.05(12) . . ?
C61 C56 B1 124.31(11) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 122.94(14) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.22(14) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.78(13) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.53(14) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 118.8 . . ?
C60 C61 C56 122.44(13) . . ?
C60 C61 H61 118.8 . . ?
C38 B1 C44 111.49(10) . . ?
C38 B1 C56 103.08(9) . . ?
C44 B1 C56 112.29(10) . . ?
C50 B1 C38 112.65(10) . . ?
C50 B1 C44 104.34(9) . . ?
C50 B1 C56 113.25(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.74(13) . . . . ?
Fe1 N1 C1 C11 179.75(11) . . . . ?
Fe1 N1 C13 C14 -85.98(13) . . . . ?
Fe1 N1 C13 C18 97.94(14) . . . . ?
Fe1 N2 C2 C1 7.13(13) . . . . ?
Fe1 N2 C2 C3 -176.78(12) . . . . ?
Fe1 N2 C19 C20 -70.36(14) . . . . ?
Fe1 N2 C19 C24 109.57(12) . . . . ?
Fe1 N3 C25 C25 -2.29(16) . . . 2_655 ?
Fe1 N3 C25 C26 176.74(11) . . . . ?
Fe1 N3 C32 C33 110.64(11) . . . . ?
Fe1 N3 C32 C37 -71.24(14) . . . . ?
N1 C1 C2 N2 -3.70(16) . . . . ?
N1 C1 C2 C3 179.05(10) . . . . ?
N1 C1 C11 C10 0.9(3) . . . . ?
N1 C1 C11 C12 179.69(13) . . . . ?
N1 C13 C14 C15 -174.26(12) . . . . ?
N1 C13 C18 C17 175.25(12) . . . . ?
N2 C2 C3 C4 5.3(3) . . . . ?
N2 C2 C3 C12 -174.14(14) . . . . ?
N2 C19 C20 C21 -179.60(11) . . . . ?
N2 C19 C24 C23 179.22(13) . . . . ?
N3 C25 C26 C27 -3.7(2) . . . . ?
N3 C25 C26 C31 177.35(13) . . . . ?
N3 C32 C33 C34 177.58(11) . . . . ?
N3 C32 C37 C36 -178.12(12) . . . . ?
C1 N1 C13 C14 90.95(14) . . . . ?
C1 N1 C13 C18 -85.13(15) . . . . ?
C1 C2 C3 C4 -178.43(14) . . . . ?
C1 C2 C3 C12 2.14(13) . . . . ?
C1 C11 C12 C3 0.30(14) . . . . ?
C1 C11 C12 C7 -178.89(11) . . . . ?
C2 N2 C19 C20 114.11(13) . . . . ?
C2 N2 C19 C24 -65.96(16) . . . . ?
C2 C1 C11 C10 -177.68(13) . . . . ?
C2 C1 C11 C12 1.10(13) . . . . ?
C2 C3 C4 C5 -178.58(13) . . . . ?
C2 C3 C12 C7 177.63(11) . . . . ?
C2 C3 C12 C11 -1.56(14) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C3 C12 C7 -1.91(19) . . . . ?
C4 C3 C12 C11 178.90(11) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 179.39(13) . . . . ?
C5 C6 C7 C12 -0.72(19) . . . . ?
C6 C7 C8 C9 178.85(13) . . . . ?
C6 C7 C12 C3 1.84(18) . . . . ?
C6 C7 C12 C11 -179.04(11) . . . . ?
C7 C8 C9 C10 0.27(19) . . . . ?
C8 C7 C12 C3 -178.25(11) . . . . ?
C8 C7 C12 C11 0.87(18) . . . . ?
C8 C9 C10 C11 0.75(19) . . . . ?
C9 C10 C11 C1 177.72(13) . . . . ?
C9 C10 C11 C12 -0.92(18) . . . . ?
C10 C11 C12 C3 179.31(11) . . . . ?
C10 C11 C12 C7 0.11(18) . . . . ?
C11 C1 C2 N2 175.19(10) . . . . ?
C11 C1 C2 C3 -2.06(13) . . . . ?
C12 C3 C4 C5 0.78(19) . . . . ?
C12 C7 C8 C9 -1.05(18) . . . . ?
C13 N1 C1 C2 -179.18(10) . . . . ?
C13 N1 C1 C11 2.3(2) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C13 C18 C17 -0.8(2) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C18 2.0(2) . . . . ?
C16 C17 C18 C13 -1.1(2) . . . . ?
C18 C13 C14 C15 1.8(2) . . . . ?
C19 N2 C2 C1 -176.76(10) . . . . ?
C19 N2 C2 C3 -0.7(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 -0.4(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C19 0.6(2) . . . . ?
C24 C19 C20 C21 0.46(19) . . . . ?
C25 N3 C32 C33 -70.32(15) . . . . ?
C25 N3 C32 C37 107.79(13) . . . . ?
C25 C25 C26 C27 175.40(13) 2_655 . . . ?
C25 C25 C26 C31 -3.56(14) 2_655 . . . ?
C25 C26 C27 C28 -179.16(13) . . . . ?
C25 C26 C31 C26 1.38(5) . . . 2_655 ?
C25 C26 C31 C30 -178.62(5) . . . . ?
C26 C27 C28 C29 -1.4(2) . . . . ?
C27 C26 C31 C26 -177.78(12) . . . 2_655 ?
C27 C26 C31 C30 2.21(12) . . . . ?
C27 C28 C29 C30 1.3(2) . . . . ?
C28 C29 C30 C29 -179.47(16) . . . 2_655 ?
C28 C29 C30 C31 0.53(16) . . . . ?
C29 C30 C31 C26 -2.29(9) 2_655 . . 2_655 ?
C29 C30 C31 C26 177.72(9) 2_655 . . . ?
C29 C30 C31 C26 177.71(9) . . . 2_655 ?
C29 C30 C31 C26 -2.28(9) . . . . ?
C31 C26 C27 C28 -0.31(16) . . . . ?
C32 N3 C25 C25 178.53(12) . . . 2_655 ?
C32 N3 C25 C26 -2.4(2) . . . . ?
C32 C33 C34 C35 0.88(19) . . . . ?
C33 C32 C37 C36 -0.04(19) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C35 C36 C37 C32 0.2(2) . . . . ?
C37 C32 C33 C34 -0.50(18) . . . . ?
C38 C39 C40 C41 0.0(2) . . . . ?
C39 C38 C43 C42 0.31(18) . . . . ?
C39 C38 B1 C44 -156.63(11) . . . . ?
C39 C38 B1 C50 -39.71(15) . . . . ?
C39 C38 B1 C56 82.71(13) . . . . ?
C39 C40 C41 C42 0.45(19) . . . . ?
C40 C41 C42 C43 -0.51(19) . . . . ?
C41 C42 C43 C38 0.13(19) . . . . ?
C43 C38 C39 C40 -0.37(18) . . . . ?
C43 C38 B1 C44 31.75(15) . . . . ?
C43 C38 B1 C50 148.67(11) . . . . ?
C43 C38 B1 C56 -88.91(13) . . . . ?
C44 C45 C46 C47 -0.2(2) . . . . ?
C45 C44 C49 C48 1.68(19) . . . . ?
C45 C44 B1 C38 -138.51(12) . . . . ?
C45 C44 B1 C50 99.63(13) . . . . ?
C45 C44 B1 C56 -23.40(16) . . . . ?
C45 C46 C47 C48 1.0(2) . . . . ?
C46 C47 C48 C49 -0.4(2) . . . . ?
C47 C48 C49 C44 -0.9(2) . . . . ?
C49 C44 C45 C46 -1.12(19) . . . . ?
C49 C44 B1 C38 45.97(15) . . . . ?
C49 C44 B1 C50 -75.89(13) . . . . ?
C49 C44 B1 C56 161.08(11) . . . . ?
C50 C51 C52 C53 0.50(19) . . . . ?
C51 C50 C55 C54 0.02(18) . . . . ?
C51 C50 B1 C38 -31.63(15) . . . . ?
C51 C50 B1 C44 89.47(13) . . . . ?
C51 C50 B1 C56 -148.13(11) . . . . ?
C51 C52 C53 C54 -0.13(19) . . . . ?
C52 C53 C54 C55 -0.3(2) . . . . ?
C53 C54 C55 C50 0.3(2) . . . . ?
C55 C50 C51 C52 -0.43(17) . . . . ?
C55 C50 B1 C38 155.51(11) . . . . ?
C55 C50 B1 C44 -83.39(13) . . . . ?
C55 C50 B1 C56 39.01(15) . . . . ?
C56 C57 C58 C59 0.1(3) . . . . ?
C57 C56 C61 C60 2.23(19) . . . . ?
C57 C56 B1 C38 77.21(14) . . . . ?
C57 C56 B1 C44 -42.91(15) . . . . ?
C57 C56 B1 C50 -160.78(12) . . . . ?
C57 C58 C59 C60 1.1(3) . . . . ?
C58 C59 C60 C61 -0.6(2) . . . . ?
C59 C60 C61 C56 -1.1(2) . . . . ?
C61 C56 C57 C58 -1.7(2) . . . . ?
C61 C56 B1 C38 -96.86(13) . . . . ?
C61 C56 B1 C44 143.02(12) . . . . ?
C61 C56 B1 C50 25.15(16) . . . . ?
B1 C38 C39 C40 -172.50(11) . . . . ?
B1 C38 C43 C42 172.44(11) . . . . ?
B1 C44 C45 C46 -176.85(12) . . . . ?
B1 C44 C49 C48 177.60(13) . . . . ?
B1 C50 C51 C52 -173.73(11) . . . . ?
B1 C50 C55 C54 173.39(12) . . . . ?
B1 C56 C57 C58 -176.33(14) . . . . ?
B1 C56 C61 C60 176.58(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.000 496.8 119.2 '2 C6H14O'
2 0.250 0.750 0.500 496.8 119.2 '2 C6H14O'
3 0.750 0.250 0.500 496.8 119.2 '2 C6H14O'
4 0.750 0.750 0.000 496.8 119.2 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj4-037-mecn-ipr2o-375k
_database_code_depnum_ccdc_archive 'CCDC 2393558'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.710(6)
_cell_length_b                   13.640(3)
_cell_length_c                   30.550(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.46(3)
_cell_angle_gamma                90
_cell_volume                     10592(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    375.0(2)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      1.59
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            141171
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.327
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      375.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9936
_reflns_number_total             13005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.00085(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         13005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.085
_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)+(0.0821P)²+0.7305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1435
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.111) H5(0.127) H6(0.128) H8(0.129) H9(0.129) H10(0.11)
 H14(0.121) H15(0.164) H16(0.185) H17(0.166) H18(0.125) H20(0.107) H21(0.134)
 H22(0.144) H23(0.139) H24(0.114) H27(0.12) H28(0.148) H29(0.154) H33(0.103)
 H34(0.125) H35(0.134) H36(0.128) H37(0.105) H39(0.121) H40(0.137) H41(0.143)
 H42(0.146) H43(0.126) H45(0.14) H46(0.174) H47(0.181) H48(0.179) H49(0.147)
 H51(0.121) H52(0.132) H53(0.132) H54(0.13) H55(0.115) H57(0.132) H58(0.153)
 H59(0.145) H60(0.131) H61(0.111)
 Fixed X: Fe1(0.5) H4(0.697938) H5(0.748474) H6(0.71155) H8(0.624158)
 H9(0.535375) H10(0.487207) H14(0.442199) H15(0.369236) H16(0.329561)
 H17(0.358542) H18(0.432018) H20(0.601691) H21(0.673838) H22(0.735323)
 H23(0.72674) H24(0.654757) H27(0.518307) H28(0.516361) H29(0.505128) C30(0.5)
 C31(0.5) H33(0.600183) H34(0.619431) H35(0.556976) H36(0.474303) H37(0.453732)
 H39(0.94984) H40(1.039698) H41(1.087589) H42(1.044069) H43(0.953865)
 H45(0.796173) H46(0.760936) H47(0.793647) H48(0.857995) H49(0.893658)
 H51(0.901694) H52(0.857671) H53(0.774258) H54(0.736243) H55(0.780317)
 H57(0.881514) H58(0.872352) H59(0.850713) H60(0.839971) H61(0.849125)
 Fixed Y: H4(0.772556) H5(0.866576) H6(0.975075) H8(1.057525) H9(1.070965)
 H10(0.978416) H14(0.955675) H15(1.039785) H16(0.992236) H17(0.856358)
 H18(0.771626) H20(0.535292) H21(0.445917) H22(0.518248) H23(0.678643)
 H24(0.76965) H27(0.388416) H28(0.217533) H29(0.127383) H33(0.544111)
 H34(0.5437) H35(0.58938) H36(0.634697) H37(0.635426) H39(0.633352)
 H40(0.632841) H41(0.734738) H42(0.838839) H43(0.838957) H45(0.875595)
 H46(0.918011) H47(0.850138) H48(0.734276) H49(0.69204) H51(0.547379)
 H52(0.401904) H53(0.397206) H54(0.541752) H55(0.686586) H57(0.944052)
 H58(1.057309) H59(1.009537) H60(0.845497) H61(0.73195)
 Fixed Z: Fe1(0.25) H4(0.374051) H5(0.440426) H6(0.474125) H8(0.472343)
 H9(0.434898) H10(0.367214) H14(0.241864) H15(0.242211) H16(0.290588)
 H17(0.337903) H18(0.34001) H20(0.321359) H21(0.322864) H22(0.301609)
 H23(0.27793) H24(0.275196) H27(0.152936) H28(0.150965) H29(0.208509) C30(0.25)
 C31(0.25) H33(0.20537) H34(0.138027) H35(0.065469) H36(0.058286) H37(0.124689)
 H39(0.505794) H40(0.540747) H41(0.513106) H42(0.45046) H43(0.415135)
 H45(0.379565) H46(0.300083) H47(0.248453) H48(0.276061) H49(0.354738)
 H51(0.425699) H52(0.416816) H53(0.416611) H54(0.425966) H55(0.435618)
 H57(0.44093) H58(0.492224) H59(0.554287) H60(0.564657) H61(0.513797)
;
_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 0.500000 0.70126(2) 0.250000 0.06427(9) Uani 1 2 d S T P . .
N1 N 0.49132(4) 0.80713(7) 0.29333(4) 0.0715(2) Uani 1 1 d . . . . .
N2 N 0.57659(4) 0.71585(7) 0.29768(4) 0.0710(2) Uani 1 1 d . . . . .
N3 N 0.51197(4) 0.58707(8) 0.21262(3) 0.0697(2) Uani 1 1 d . . . . .
C1 C 0.53517(5) 0.83491(9) 0.32641(4) 0.0711(3) Uani 1 1 d . . . . .
C2 C 0.58368(5) 0.78547(8) 0.32831(4) 0.0706(3) Uani 1 1 d . . . . .
C3 C 0.62816(5) 0.82930(10) 0.36780(5) 0.0794(3) Uani 1 1 d . . . . .
C4 C 0.68196(6) 0.81709(12) 0.38711(6) 0.0926(4) Uani 1 1 d . . . . .
H4 H 0.697938 0.772556 0.374051 0.111 Uiso 1 1 calc R U . . .
C5 C 0.71211(7) 0.87408(14) 0.42724(6) 0.1056(5) Uani 1 1 d . . . . .
H5 H 0.748474 0.866576 0.440426 0.127 Uiso 1 1 calc R U . . .
C6 C 0.69002(7) 0.93973(14) 0.44746(6) 0.1071(5) Uani 1 1 d . . . . .
H6 H 0.711550 0.975075 0.474125 0.128 Uiso 1 1 calc R U . . .
C7 C 0.63520(7) 0.95510(11) 0.42875(5) 0.0934(4) Uani 1 1 d . . . . .
C8 C 0.60636(8) 1.01954(13) 0.44543(6) 0.1072(5) Uani 1 1 d . . . . .
H8 H 0.624158 1.057525 0.472343 0.129 Uiso 1 1 calc R U . . .
C9 C 0.55291(8) 1.02736(12) 0.42293(6) 0.1071(5) Uani 1 1 d . . . . .
H9 H 0.535375 1.070965 0.434898 0.129 Uiso 1 1 calc R U . . .
C10 C 0.52354(7) 0.97166(10) 0.38227(6) 0.0917(4) Uani 1 1 d . . . . .
H10 H 0.487207 0.978416 0.367214 0.110 Uiso 1 1 calc R U . . .
C11 C 0.55026(6) 0.90668(9) 0.36541(5) 0.0786(3) Uani 1 1 d . . . . .
C12 C 0.60545(6) 0.89922(10) 0.38837(5) 0.0809(3) Uani 1 1 d . . . . .
C13 C 0.44430(5) 0.85595(9) 0.29142(5) 0.0799(3) Uani 1 1 d . . . . .
C14 C 0.42585(7) 0.93568(12) 0.26169(7) 0.1012(4) Uani 1 1 d . . . . .
H14 H 0.442199 0.955675 0.241864 0.121 Uiso 1 1 calc R U . . .
C15 C 0.38208(9) 0.98573(17) 0.26202(9) 0.1367(8) Uani 1 1 d . . . . .
H15 H 0.369236 1.039785 0.242211 0.164 Uiso 1 1 calc R U . . .
C16 C 0.35826(9) 0.9572(2) 0.29039(12) 0.1539(10) Uani 1 1 d . . . . .
H16 H 0.329561 0.992236 0.290588 0.185 Uiso 1 1 calc R U . . .
C17 C 0.37593(9) 0.87687(19) 0.31901(10) 0.1383(8) Uani 1 1 d . . . . .
H17 H 0.358542 0.856358 0.337903 0.166 Uiso 1 1 calc R U . . .
C18 C 0.41961(7) 0.82569(13) 0.32012(7) 0.1038(5) Uani 1 1 d . . . . .
H18 H 0.432018 0.771626 0.340010 0.125 Uiso 1 1 calc R U . . .
C19 C 0.62165(5) 0.66109(10) 0.29845(5) 0.0767(3) Uani 1 1 d . . . . .
C20 C 0.62678(6) 0.56460(11) 0.31254(5) 0.0894(4) Uani 1 1 d . . . . .
H20 H 0.601691 0.535292 0.321359 0.107 Uiso 1 1 calc R U . . .
C21 C 0.67001(7) 0.51130(14) 0.31346(7) 0.1117(5) Uani 1 1 d . . . . .
H21 H 0.673838 0.445917 0.322864 0.134 Uiso 1 1 calc R U . . .
C22 C 0.70646(7) 0.55431(17) 0.30072(8) 0.1201(6) Uani 1 1 d . . . . .
H22 H 0.735323 0.518248 0.301609 0.144 Uiso 1 1 calc R U . . .
C23 C 0.70138(7) 0.64994(17) 0.28659(7) 0.1155(6) Uani 1 1 d . . . . .
H23 H 0.726740 0.678643 0.277930 0.139 Uiso 1 1 calc R U . . .
C24 C 0.65852(6) 0.70458(12) 0.28509(6) 0.0948(4) Uani 1 1 d . . . . .
H24 H 0.654757 0.769650 0.275196 0.114 Uiso 1 1 calc R U . . .
C25 C 0.50605(5) 0.50230(9) 0.22836(4) 0.0704(3) Uani 1 1 d . . . . .
C26 C 0.50770(6) 0.40020(10) 0.21438(5) 0.0818(3) Uani 1 1 d . . . . .
C27 C 0.51364(7) 0.35306(12) 0.17699(6) 0.1000(4) Uani 1 1 d . . . . .
H27 H 0.518307 0.388416 0.152936 0.120 Uiso 1 1 calc R U . . .
C28 C 0.51246(9) 0.24987(14) 0.17616(8) 0.1236(6) Uani 1 1 d . . . . .
H28 H 0.516361 0.217533 0.150965 0.148 Uiso 1 1 calc R U . . .
C29 C 0.50583(10) 0.19540(13) 0.21079(9) 0.1285(7) Uani 1 1 d . . . . .
H29 H 0.505128 0.127383 0.208509 0.154 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.24031(17) 0.250000 0.1079(7) Uani 1 2 d S T P . .
C31 C 0.500000 0.34388(14) 0.250000 0.0873(5) Uani 1 2 d S T P . .
C32 C 0.52489(5) 0.58938(9) 0.17136(4) 0.0734(3) Uani 1 1 d . . . . .
C33 C 0.57474(6) 0.56216(11) 0.17584(5) 0.0860(3) Uani 1 1 d . . . . .
H33 H 0.600183 0.544111 0.205370 0.103 Uiso 1 1 calc R U . . .
C34 C 0.58614(7) 0.56224(14) 0.13554(7) 0.1046(5) Uani 1 1 d . . . . .
H34 H 0.619431 0.543700 0.138027 0.125 Uiso 1 1 calc R U . . .
C35 C 0.54884(9) 0.58935(14) 0.09221(6) 0.1116(5) Uani 1 1 d . . . . .
H35 H 0.556976 0.589380 0.065469 0.134 Uiso 1 1 calc R U . . .
C36 C 0.49950(8) 0.61650(14) 0.08791(6) 0.1066(5) Uani 1 1 d . . . . .
H36 H 0.474303 0.634697 0.058286 0.128 Uiso 1 1 calc R U . . .
C37 C 0.48714(6) 0.61686(11) 0.12750(5) 0.0876(4) Uani 1 1 d . . . . .
H37 H 0.453732 0.635426 0.124689 0.105 Uiso 1 1 calc R U . . .
C38 C 0.93998(6) 0.73482(11) 0.45525(5) 0.0864(3) Uani 1 1 d . . . . .
C39 C 0.96830(7) 0.67495(14) 0.49386(6) 0.1008(4) Uani 1 1 d . . . . .
H39 H 0.949840 0.633352 0.505794 0.121 Uiso 1 1 calc R U . . .
C40 C 1.02247(7) 0.67457(16) 0.51518(7) 0.1138(5) Uani 1 1 d . . . . .
H40 H 1.039698 0.632841 0.540747 0.137 Uiso 1 1 calc R U . . .
C41 C 1.05102(7) 0.73528(18) 0.49893(8) 0.1193(6) Uani 1 1 d . . . . .
H41 H 1.087589 0.734738 0.513106 0.143 Uiso 1 1 calc R U . . .
C42 C 1.02512(8) 0.79670(17) 0.46163(9) 0.1214(6) Uani 1 1 d . . . . .
H42 H 1.044069 0.838839 0.450460 0.146 Uiso 1 1 calc R U . . .
C43 C 0.97067(7) 0.79631(13) 0.44040(7) 0.1051(5) Uani 1 1 d . . . . .
H43 H 0.953865 0.838957 0.415135 0.126 Uiso 1 1 calc R U . . .
C44 C 0.85069(6) 0.77977(12) 0.37795(6) 0.0935(4) Uani 1 1 d . . . . .
C45 C 0.80969(8) 0.84694(15) 0.35922(7) 0.1164(5) Uani 1 1 d . . . . .
H45 H 0.796173 0.875595 0.379565 0.140 Uiso 1 1 calc R U . . .
C46 C 0.78824(10) 0.87272(19) 0.31124(9) 0.1453(8) Uani 1 1 d . . . . .
H46 H 0.760936 0.918011 0.300083 0.174 Uiso 1 1 calc R U . . .
C47 C 0.80716(13) 0.8317(2) 0.28040(9) 0.1510(9) Uani 1 1 d . . . . .
H47 H 0.793647 0.850138 0.248453 0.181 Uiso 1 1 calc R U . . .
C48 C 0.84568(12) 0.7642(2) 0.29698(8) 0.1489(8) Uani 1 1 d . . . . .
H48 H 0.857995 0.734276 0.276061 0.179 Uiso 1 1 calc R U . . .
C49 C 0.86704(9) 0.73879(18) 0.34453(7) 0.1225(6) Uani 1 1 d . . . . .
H49 H 0.893658 0.692040 0.354738 0.147 Uiso 1 1 calc R U . . .
C50 C 0.84708(6) 0.63702(11) 0.43212(5) 0.0845(3) Uani 1 1 d . . . . .
C51 C 0.86828(7) 0.54765(13) 0.42604(6) 0.1006(4) Uani 1 1 d . . . . .
H51 H 0.901694 0.547379 0.425699 0.121 Uiso 1 1 calc R U . . .
C52 C 0.84176(8) 0.45955(13) 0.42051(7) 0.1103(5) Uani 1 1 d . . . . .
H52 H 0.857671 0.401904 0.416816 0.132 Uiso 1 1 calc R U . . .
C53 C 0.79219(8) 0.45633(14) 0.42040(7) 0.1096(5) Uani 1 1 d . . . . .
H53 H 0.774258 0.397206 0.416611 0.132 Uiso 1 1 calc R U . . .
C54 C 0.76983(7) 0.54229(14) 0.42603(7) 0.1085(5) Uani 1 1 d . . . . .
H54 H 0.736243 0.541752 0.425966 0.130 Uiso 1 1 calc R U . . .
C55 C 0.79664(6) 0.62960(12) 0.43177(6) 0.0958(4) Uani 1 1 d . . . . .
H55 H 0.780317 0.686586 0.435618 0.115 Uiso 1 1 calc R U . . .
C56 C 0.86525(5) 0.82246(11) 0.46965(5) 0.0839(3) Uani 1 1 d . . . . .
C57 C 0.87261(8) 0.92250(13) 0.46563(7) 0.1098(5) Uani 1 1 d . . . . .
H57 H 0.881514 0.944052 0.440930 0.132 Uiso 1 1 calc R U . . .
C58 C 0.86729(9) 0.99125(14) 0.49664(9) 0.1275(6) Uani 1 1 d . . . . .
H58 H 0.872352 1.057309 0.492224 0.153 Uiso 1 1 calc R U . . .
C59 C 0.85472(9) 0.96334(15) 0.53359(8) 0.1205(6) Uani 1 1 d . . . . .
H59 H 0.850713 1.009537 0.554287 0.145 Uiso 1 1 calc R U . . .
C60 C 0.84818(8) 0.86614(15) 0.53942(7) 0.1095(5) Uani 1 1 d . . . . .
H60 H 0.839971 0.845497 0.564657 0.131 Uiso 1 1 calc R U . . .
C61 C 0.85355(6) 0.79782(11) 0.50846(6) 0.0924(4) Uani 1 1 d . . . . .
H61 H 0.849125 0.731950 0.513797 0.111 Uiso 1 1 calc R U . . .
B1 B 0.87549(6) 0.74314(13) 0.43377(6) 0.0844(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0369(10) 2_655 ?
Fe1 N1 2.0368(10) . ?
Fe1 N2 2.0504(13) . ?
Fe1 N2 2.0503(13) 2_655 ?
Fe1 N3 2.0352(10) . ?
Fe1 N3 2.0352(10) 2_655 ?
N1 C1 1.2898(17) . ?
N1 C13 1.4437(15) . ?
N2 C2 1.2923(15) . ?
N2 C19 1.4471(15) . ?
N3 C25 1.2875(16) . ?
N3 C32 1.4412(14) . ?
C1 C2 1.4842(17) . ?
C1 C11 1.4682(17) . ?
C2 C3 1.4658(19) . ?
C3 C4 1.377(2) . ?
C3 C12 1.4196(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(2) . ?
C7 C8 1.413(2) . ?
C7 C12 1.405(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3796(19) . ?
C11 C12 1.410(2) . ?
C13 C14 1.378(2) . ?
C13 C18 1.373(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.339(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(2) . ?
C19 C24 1.376(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.352(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9300 . ?
C25 C25 1.488(2) 2_655 ?
C25 C26 1.4627(18) . ?
C26 C27 1.3765(19) . ?
C26 C31 1.4158(17) . ?
C27 H27 0.9300 . ?
C27 C28 1.408(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.364(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.411(2) . ?
C30 C31 1.413(3) . ?
C32 C33 1.3837(18) . ?
C32 C37 1.3835(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.3877(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(2) . ?
C38 C43 1.393(2) . ?
C38 B1 1.644(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.393(2) . ?
C44 C49 1.389(3) . ?
C44 B1 1.642(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.367(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.347(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.397(2) . ?
C50 C55 1.397(2) . ?
C50 B1 1.639(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.383(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.392(2) . ?
C56 C61 1.389(2) . ?
C56 B1 1.643(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.361(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.359(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(2) . ?
C61 H61 0.9300 . ?

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 N1 89.70(6) . 2_655 ?
N1 Fe1 N2 92.08(4) 2_655 . ?
N1 Fe1 N2 79.99(4) 2_655 2_655 ?
N1 Fe1 N2 79.99(4) . . ?
N1 Fe1 N2 92.08(4) . 2_655 ?
N2 Fe1 N2 168.86(5) 2_655 . ?
N3 Fe1 N1 95.17(4) . 2_655 ?
N3 Fe1 N1 95.17(4) 2_655 . ?
N3 Fe1 N1 174.30(4) 2_655 2_655 ?
N3 Fe1 N1 174.30(4) . . ?
N3 Fe1 N2 96.84(4) 2_655 2_655 ?
N3 Fe1 N2 91.69(4) . 2_655 ?
N3 Fe1 N2 96.84(4) . . ?
N3 Fe1 N2 91.69(4) 2_655 . ?
N3 Fe1 N3 80.13(6) 2_655 . ?
C1 N1 Fe1 113.55(8) . . ?
C1 N1 C13 116.72(10) . . ?
C13 N1 Fe1 129.71(9) . . ?
C2 N2 Fe1 113.69(8) . . ?
C2 N2 C19 119.08(11) . . ?
C19 N2 Fe1 127.15(8) . . ?
C25 N3 Fe1 113.84(7) . . ?
C25 N3 C32 117.33(10) . . ?
C32 N3 Fe1 128.81(8) . . ?
N1 C1 C2 116.94(10) . . ?
N1 C1 C11 134.99(12) . . ?
C11 C1 C2 108.07(11) . . ?
N2 C2 C1 115.56(11) . . ?
N2 C2 C3 137.01(12) . . ?
C3 C2 C1 107.38(10) . . ?
C4 C3 C2 135.66(14) . . ?
C4 C3 C12 119.12(13) . . ?
C12 C3 C2 105.22(11) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.10(16) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.56(16) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.30(15) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 128.27(15) . . ?
C12 C7 C6 115.88(15) . . ?
C12 C7 C8 115.85(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.52(15) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.17(16) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.97(16) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C1 135.19(14) . . ?
C10 C11 C12 119.86(13) . . ?
C12 C11 C1 104.94(11) . . ?
C7 C12 C3 123.00(14) . . ?
C7 C12 C11 122.62(14) . . ?
C11 C12 C3 114.37(12) . . ?
C14 C13 N1 118.87(13) . . ?
C14 C13 C18 120.65(14) . . ?
C18 C13 N1 120.44(14) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.48(18) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.28(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.0(2) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 N2 118.71(12) . . ?
C20 C19 C24 120.61(13) . . ?
C24 C19 N2 120.69(12) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.17(16) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.20(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.75(17) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.23(18) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.04(16) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N3 C25 C25 116.05(6) . 2_655 ?
N3 C25 C26 136.27(10) . . ?
C26 C25 C25 107.68(7) . 2_655 ?
C27 C26 C25 135.63(13) . . ?
C27 C26 C31 119.26(14) . . ?
C31 C26 C25 105.09(11) . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.18(15) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.69(16) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.23(17) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C29 128.5(2) 2_655 . ?
C29 C30 C31 115.73(12) . . ?
C29 C30 C31 115.73(12) 2_655 . ?
C26 C31 C26 114.29(17) . 2_655 ?
C30 C31 C26 122.85(9) . . ?
C30 C31 C26 122.86(9) . 2_655 ?
C33 C32 N3 119.55(11) . . ?
C37 C32 N3 119.84(11) . . ?
C37 C32 C33 120.59(12) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.87(14) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.54(16) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.44(14) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.13(16) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 C32 119.42(14) . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C43 114.72(15) . . ?
C39 C38 B1 122.36(13) . . ?
C43 C38 B1 122.41(14) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 122.91(18) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.12(18) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.07(19) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.85(19) . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C49 114.46(17) . . ?
C45 C44 B1 124.23(16) . . ?
C49 C44 B1 121.13(16) . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(2) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(3) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 H49 118.5 . . ?
C48 C49 C44 123.1(2) . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C55 114.08(14) . . ?
C51 C50 B1 123.53(13) . . ?
C55 C50 B1 122.08(13) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.89(16) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.69(17) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.35(16) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.57(16) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 118.3 . . ?
C54 C55 C50 123.42(16) . . ?
C54 C55 H55 118.3 . . ?
C57 C56 B1 121.08(14) . . ?
C61 C56 C57 113.86(15) . . ?
C61 C56 B1 124.81(13) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 123.04(17) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.73(19) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.22(19) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.88(18) . . ?
C61 C60 H60 119.6 . . ?
C56 C61 H61 118.4 . . ?
C60 C61 C56 123.24(15) . . ?
C60 C61 H61 118.4 . . ?
C38 B1 C44 112.00(12) . . ?
C50 B1 C38 112.57(12) . . ?
C50 B1 C44 103.85(12) . . ?
C56 B1 C38 103.19(12) . . ?
C56 B1 C44 112.35(13) . . ?
C56 B1 C50 113.18(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.12(14) . . . . ?
Fe1 N1 C1 C11 179.71(12) . . . . ?
Fe1 N1 C13 C14 -84.17(15) . . . . ?
Fe1 N1 C13 C18 98.31(15) . . . . ?
Fe1 N2 C2 C1 5.63(13) . . . . ?
Fe1 N2 C2 C3 -177.67(13) . . . . ?
Fe1 N2 C19 C20 -72.38(15) . . . . ?
Fe1 N2 C19 C24 107.28(14) . . . . ?
Fe1 N3 C25 C25 -2.48(17) . . . 2_655 ?
Fe1 N3 C25 C26 176.98(13) . . . . ?
Fe1 N3 C32 C33 108.94(13) . . . . ?
Fe1 N3 C32 C37 -72.33(15) . . . . ?
N1 C1 C2 N2 -3.11(16) . . . . ?
N1 C1 C2 C3 179.24(11) . . . . ?
N1 C1 C11 C10 0.8(3) . . . . ?
N1 C1 C11 C12 179.87(14) . . . . ?
N1 C13 C14 C15 -176.51(16) . . . . ?
N1 C13 C18 C17 177.09(16) . . . . ?
N2 C2 C3 C4 4.2(3) . . . . ?
N2 C2 C3 C12 -175.35(14) . . . . ?
N2 C19 C20 C21 -179.93(14) . . . . ?
N2 C19 C24 C23 179.58(15) . . . . ?
N3 C25 C26 C27 -4.2(3) . . . . ?
N3 C25 C26 C31 177.20(13) . . . . ?
N3 C32 C33 C34 178.29(14) . . . . ?
N3 C32 C37 C36 -178.39(14) . . . . ?
C1 N1 C13 C14 93.97(16) . . . . ?
C1 N1 C13 C18 -83.55(17) . . . . ?
C1 C2 C3 C4 -178.89(16) . . . . ?
C1 C2 C3 C12 1.53(14) . . . . ?
C1 C11 C12 C3 0.35(15) . . . . ?
C1 C11 C12 C7 -178.48(12) . . . . ?
C2 N2 C19 C20 111.13(14) . . . . ?
C2 N2 C19 C24 -69.21(17) . . . . ?
C2 C1 C11 C10 -178.37(15) . . . . ?
C2 C1 C11 C12 0.65(13) . . . . ?
C2 C3 C4 C5 -178.53(15) . . . . ?
C2 C3 C12 C7 177.63(12) . . . . ?
C2 C3 C12 C11 -1.20(15) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C3 C12 C7 -2.0(2) . . . . ?
C4 C3 C12 C11 179.13(13) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C6 C7 C8 179.77(17) . . . . ?
C5 C6 C7 C12 -0.2(2) . . . . ?
C6 C7 C8 C9 179.09(17) . . . . ?
C6 C7 C12 C3 1.6(2) . . . . ?
C6 C7 C12 C11 -179.65(13) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 C3 -178.39(13) . . . . ?
C8 C7 C12 C11 0.3(2) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C1 177.70(15) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C3 179.56(13) . . . . ?
C10 C11 C12 C7 0.7(2) . . . . ?
C11 C1 C2 N2 176.27(10) . . . . ?
C11 C1 C2 C3 -1.37(13) . . . . ?
C12 C3 C4 C5 1.0(2) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C13 N1 C1 C2 -179.56(10) . . . . ?
C13 N1 C1 C11 1.3(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C19 N2 C2 C1 -177.42(10) . . . . ?
C19 N2 C2 C3 -0.7(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C24 C19 C20 C21 0.4(2) . . . . ?
C25 N3 C32 C33 -72.39(16) . . . . ?
C25 N3 C32 C37 106.34(15) . . . . ?
C25 C25 C26 C27 175.33(18) 2_655 . . . ?
C25 C25 C26 C31 -3.31(16) 2_655 . . . ?
C25 C26 C27 C28 -179.31(18) . . . . ?
C25 C26 C31 C26 1.29(6) . . . 2_655 ?
C25 C26 C31 C30 -178.71(6) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C26 C31 C26 -177.62(16) . . . 2_655 ?
C27 C26 C31 C30 2.38(16) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C29 -178.2(3) . . . 2_655 ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C26 177.22(13) . . . 2_655 ?
C29 C30 C31 C26 -2.78(13) . . . . ?
C29 C30 C31 C26 -2.78(13) 2_655 . . 2_655 ?
C29 C30 C31 C26 177.22(13) 2_655 . . . ?
C31 C26 C27 C28 -0.8(2) . . . . ?
C32 N3 C25 C25 178.65(12) . . . 2_655 ?
C32 N3 C25 C26 -1.9(2) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C32 C37 C36 0.3(2) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C35 C36 C37 C32 -0.2(3) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C38 C43 C42 1.3(3) . . . . ?
C39 C38 B1 C44 -156.79(15) . . . . ?
C39 C38 B1 C50 -40.2(2) . . . . ?
C39 C38 B1 C56 82.15(17) . . . . ?
C39 C40 C41 C42 0.5(3) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 C38 -0.3(3) . . . . ?
C43 C38 C39 C40 -1.4(3) . . . . ?
C43 C38 B1 C44 31.9(2) . . . . ?
C43 C38 B1 C50 148.45(15) . . . . ?
C43 C38 B1 C56 -89.19(17) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C44 C49 C48 1.7(3) . . . . ?
C45 C44 B1 C38 -138.92(17) . . . . ?
C45 C44 B1 C50 99.35(19) . . . . ?
C45 C44 B1 C56 -23.3(2) . . . . ?
C45 C46 C47 C48 1.9(4) . . . . ?
C46 C47 C48 C49 -2.1(5) . . . . ?
C47 C48 C49 C44 0.2(4) . . . . ?
C49 C44 C45 C46 -1.9(3) . . . . ?
C49 C44 B1 C38 46.3(2) . . . . ?
C49 C44 B1 C50 -75.47(19) . . . . ?
C49 C44 B1 C56 161.86(16) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C51 C50 C55 C54 0.1(2) . . . . ?
C51 C50 B1 C38 -30.0(2) . . . . ?
C51 C50 B1 C44 91.38(17) . . . . ?
C51 C50 B1 C56 -146.50(15) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C53 C54 C55 C50 0.2(3) . . . . ?
C55 C50 C51 C52 -0.4(2) . . . . ?
C55 C50 B1 C38 156.82(14) . . . . ?
C55 C50 B1 C44 -81.83(17) . . . . ?
C55 C50 B1 C56 40.29(19) . . . . ?
C56 C57 C58 C59 0.5(3) . . . . ?
C57 C56 C61 C60 1.8(2) . . . . ?
C57 C56 B1 C38 76.90(18) . . . . ?
C57 C56 B1 C44 -43.9(2) . . . . ?
C57 C56 B1 C50 -161.15(15) . . . . ?
C57 C58 C59 C60 0.8(3) . . . . ?
C58 C59 C60 C61 -0.7(3) . . . . ?
C59 C60 C61 C56 -0.6(3) . . . . ?
C61 C56 C57 C58 -1.7(3) . . . . ?
C61 C56 B1 C38 -97.06(16) . . . . ?
C61 C56 B1 C44 142.12(15) . . . . ?
C61 C56 B1 C50 24.9(2) . . . . ?
B1 C38 C39 C40 -173.37(16) . . . . ?
B1 C38 C43 C42 173.23(17) . . . . ?
B1 C44 C45 C46 -177.04(19) . . . . ?
B1 C44 C49 C48 177.0(2) . . . . ?
B1 C50 C51 C52 -174.14(16) . . . . ?
B1 C50 C55 C54 173.88(16) . . . . ?
B1 C56 C57 C58 -176.32(18) . . . . ?
B1 C56 C61 C60 176.13(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1.4 0.0 ?
2 0.000 0.000 0.500 1.4 0.0 ?
3 0.250 0.250 0.000 587.7 123.9 '2 C6H14O'
4 0.250 0.750 0.500 587.7 123.9 '2 C6H14O'
5 0.500 0.500 0.000 1.4 0.0 ?
6 0.500 0.500 0.500 1.4 0.0 ?
7 0.750 0.250 0.500 587.7 123.9 '2 C6H14O'
8 0.750 0.750 0.000 587.7 123.9 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj2-069-dcmiprether
_database_code_depnum_ccdc_archive 'CCDC 2393553'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H48 Co N6, 2(C24 H20 B), 1[CH2Cl2], 2[C6H14O]'
_chemical_formula_sum            'C133 H118 B2 Cl2 Co N6 O2'
_chemical_formula_weight         1983.78
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.429(6)
_cell_length_b                   13.479(3)
_cell_length_c                   29.817(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.30(3)
_cell_angle_gamma                90
_cell_volume                     10047(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.04
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4180
_exptl_crystal_recrystallization_method 
'50 mg sample in 3 mL dichloromethane layered with 6 mL diisopropylether'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            104807
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         32.436
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12597
_reflns_number_total             14973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEQUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         14973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.111
_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)+(0.1143P)²+1.0326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1813
_refine_special_details          
;
 The crystal showed a number of electron density peaks consistent with the 
 presence of disordered/diffuse molecules of solvent.  The OLEX2 solvent mask
 routine indicated that the size & electron density within the cavities was
 consistent with 2 molecules of diisopropyl ether and one molecule of
 dichloromethane per cavity or formula unit (or 1 molecule of diisopropyl ether
 and half of a molecule of dichloromethane per asymmetric unit). Attempts to
 model this disordered/diffuse were unsuccessful and so refinement was carried
 out with the OLEX2 solvent mask routine to account for the contribution of
 this disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Co1(0.5) C27(0.5) C31(0.5)
 Fixed U12: Co1(0) C27(0) C31(0)
 Fixed U23: Co1(0) C27(0) C31(0)
 Fixed Uiso: H4(0.061) H5(0.067) H6(0.068) H10(0.056) H11(0.063) H12(0.065)
 H14(0.053) H15(0.062) H16(0.069) H17(0.068) H18(0.06) H20(0.072) H21(0.093)
 H22(0.101) H23(0.091) H24(0.066) H28(0.06) H29(0.073) H30(0.08) H33(0.055)
 H34(0.064) H35(0.065) H36(0.061) H37(0.054) H39(0.061) H40(0.066) H41(0.066)
 H42(0.066) H43(0.062) H45(0.072) H46(0.081) H47(0.083) H48(0.079) H49(0.068)
 H51(0.06) H52(0.065) H53(0.072) H54(0.075) H55(0.069) H57(0.061) H58(0.068)
 H59(0.068) H60(0.067) H61(0.062)
 Fixed X: Co1(0.5) H4(0.296927) H5(0.245408) H6(0.284757) H10(0.514792)
 H11(0.466252) H12(0.374425) H14(0.395247) H15(0.32321) H16(0.26037)
 H17(0.26811) H18(0.339456) H20(0.567693) H21(0.644305) H22(0.675255)
 H23(0.634786) H24(0.559943) C27(0.5) H28(0.479185) H29(0.482316) H30(0.49395)
 C31(0.5) H33(0.546626) H34(0.524336) H35(0.438738) H36(0.375662) H37(0.397235)
 H39(0.049906) H40(-0.04245) H41(-0.090578) H42(-0.04411) H43(0.04865)
 H45(0.107321) H46(0.142212) H47(0.210053) H48(0.242937) H49(0.207485)
 H51(0.150696) H52(0.16148) H53(0.151865) H54(0.131355) H55(0.121594)
 H57(0.222353) H58(0.267314) H59(0.228433) H60(0.14355) H61(0.098677)
 Fixed Y: H4(0.218581) H5(0.114633) H6(0.002375) H10(0.025882) H11(-0.076867)
 H12(-0.073564) H14(0.474291) H15(0.565381) H16(0.488285) H17(0.321114)
 H18(0.228296) H20(0.24426) H21(0.163259) H22(0.021497) H23(-0.035154)
 H24(0.048286) H28(0.630406) H29(0.805367) H30(0.897275) H33(0.379049)
 H34(0.373113) H35(0.418483) H36(0.470795) H37(0.476745) H39(0.372325)
 H40(0.371192) H41(0.263381) H42(0.15686) H43(0.160163) H45(0.31671)
 H46(0.274596) H47(0.156321) H48(0.083114) H49(0.126093) H51(0.2727)
 H52(0.154345) H53(-0.013915) H54(-0.061435) H55(0.05675) H57(0.315239)
 H58(0.464566) H59(0.611768) H60(0.605551) H61(0.456116)
 Fixed Z: Co1(0.75) H4(0.623313) H5(0.556807) H6(0.524224) H10(0.630543)
 H11(0.562987) H12(0.525859) H14(0.6771) H15(0.678233) H16(0.700376)
 H17(0.720211) H18(0.718523) H20(0.656626) H21(0.659115) H22(0.705937)
 H23(0.755304) H24(0.756424) C27(0.75) H28(0.848473) H29(0.851386)
 H30(0.791717) C31(0.75) H33(0.879169) H34(0.946983) H35(0.937759)
 H36(0.861713) H37(0.793532) H39(0.490565) H40(0.454005) H41(0.482333)
 H42(0.547729) H43(0.585112) H45(0.645118) H46(0.727352) H47(0.758303)
 H48(0.704986) H49(0.622528) H51(0.482022) H52(0.430716) H53(0.443522)
 H54(0.509022) H55(0.560724) H57(0.562712) H58(0.573) H59(0.58402)
 H60(0.584382) H61(0.574652)
;
_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
Co1 Co 0.500000 0.31040(2) 0.750000 0.03786(8) Uani 1 2 d S T P . .
N1 N 0.41892(4) 0.29028(7) 0.69708(4) 0.0402(2) Uani 1 1 d . . . . .
N2 N 0.50864(4) 0.19797(7) 0.70354(4) 0.0412(2) Uani 1 1 d . . . . .
N3 N 0.48806(4) 0.43256(7) 0.78934(4) 0.03799(19) Uani 1 1 d . . . . .
C1 C 0.41331(5) 0.21592(9) 0.66841(5) 0.0407(2) Uani 1 1 d . . . . .
C2 C 0.46408(5) 0.16828(9) 0.67095(5) 0.0408(2) Uani 1 1 d . . . . .
C3 C 0.36862(5) 0.16476(9) 0.62957(5) 0.0445(3) Uani 1 1 d . . . . .
C4 C 0.31387(6) 0.17247(11) 0.61026(6) 0.0508(3) Uani 1 1 d . . . . .
H4 H 0.296927 0.218581 0.623313 0.061 Uiso 1 1 calc R U . . .
C5 C 0.28332(6) 0.10996(12) 0.57042(6) 0.0559(3) Uani 1 1 d . . . . .
H5 H 0.245408 0.114633 0.556807 0.067 Uiso 1 1 calc R U . . .
C6 C 0.30673(6) 0.04302(12) 0.55093(6) 0.0563(3) Uani 1 1 d . . . . .
H6 H 0.284757 0.002375 0.524224 0.068 Uiso 1 1 calc R U . . .
C7 C 0.36280(6) 0.03311(10) 0.56967(5) 0.0501(3) Uani 1 1 d . . . . .
C8 C 0.39264(5) 0.09461(9) 0.60957(5) 0.0446(3) Uani 1 1 d . . . . .
C9 C 0.44886(5) 0.09297(9) 0.63223(5) 0.0431(2) Uani 1 1 d . . . . .
C10 C 0.47683(6) 0.02856(9) 0.61537(5) 0.0464(3) Uani 1 1 d . . . . .
H10 H 0.514792 0.025882 0.630543 0.056 Uiso 1 1 calc R U . . .
C11 C 0.44753(7) -0.03278(10) 0.57517(6) 0.0522(3) Uani 1 1 d . . . . .
H11 H 0.466252 -0.076867 0.562987 0.063 Uiso 1 1 calc R U . . .
C12 C 0.39271(7) -0.03093(11) 0.55300(6) 0.0542(3) Uani 1 1 d . . . . .
H12 H 0.374425 -0.073564 0.525859 0.065 Uiso 1 1 calc R U . . .
C13 C 0.37351(5) 0.34280(9) 0.69690(5) 0.0422(2) Uani 1 1 d . . . . .
C14 C 0.36918(5) 0.44282(9) 0.68554(5) 0.0439(2) Uani 1 1 d . . . . .
H14 H 0.395247 0.474291 0.677100 0.053 Uiso 1 1 calc R U . . .
C15 C 0.32669(6) 0.49691(11) 0.68651(6) 0.0520(3) Uani 1 1 d . . . . .
H15 H 0.323210 0.565381 0.678233 0.062 Uiso 1 1 calc R U . . .
C16 C 0.28939(6) 0.45105(12) 0.69954(6) 0.0577(4) Uani 1 1 d . . . . .
H16 H 0.260370 0.488285 0.700376 0.069 Uiso 1 1 calc R U . . .
C17 C 0.29398(6) 0.35200(13) 0.71130(6) 0.0570(3) Uani 1 1 d . . . . .
H17 H 0.268110 0.321114 0.720211 0.068 Uiso 1 1 calc R U . . .
C18 C 0.33616(6) 0.29676(11) 0.71023(6) 0.0500(3) Uani 1 1 d . . . . .
H18 H 0.339456 0.228296 0.718523 0.060 Uiso 1 1 calc R U . . .
C19 C 0.55636(5) 0.15147(10) 0.70549(5) 0.0473(3) Uani 1 1 d . . . . .
C20 C 0.58122(7) 0.18743(12) 0.67679(7) 0.0602(4) Uani 1 1 d . . . . .
H20 H 0.567693 0.244260 0.656626 0.072 Uiso 1 1 calc R U . . .
C21 C 0.62632(8) 0.13874(17) 0.67809(9) 0.0773(6) Uani 1 1 d . . . . .
H21 H 0.644305 0.163259 0.659115 0.093 Uiso 1 1 calc R U . . .
C22 C 0.64519(7) 0.05570(18) 0.70642(9) 0.0842(7) Uani 1 1 d . . . . .
H22 H 0.675255 0.021497 0.705937 0.101 Uiso 1 1 calc R U . . .
C23 C 0.62108(7) 0.02185(15) 0.73532(8) 0.0754(5) Uani 1 1 d . . . . .
H23 H 0.634786 -0.035154 0.755304 0.091 Uiso 1 1 calc R U . . .
C24 C 0.57632(6) 0.07057(11) 0.73570(6) 0.0554(3) Uani 1 1 d . . . . .
H24 H 0.559943 0.048286 0.756424 0.066 Uiso 1 1 calc R U . . .
C25 C 0.49372(4) 0.51634(8) 0.77223(4) 0.0374(2) Uani 1 1 d . . . . .
C26 C 0.49151(5) 0.62009(9) 0.78597(5) 0.0425(2) Uani 1 1 d . . . . .
C27 C 0.500000 0.67659(13) 0.750000 0.0457(4) Uani 1 2 d S T P . .
C28 C 0.48476(6) 0.66719(10) 0.82381(6) 0.0501(3) Uani 1 1 d . . . . .
H28 H 0.479185 0.630406 0.848473 0.060 Uiso 1 1 calc R U . . .
C29 C 0.48633(7) 0.77194(11) 0.82506(7) 0.0605(4) Uani 1 1 d . . . . .
H29 H 0.482316 0.805367 0.851386 0.073 Uiso 1 1 calc R U . . .
C30 C 0.49343(8) 0.82693(11) 0.78960(7) 0.0663(4) Uani 1 1 d . . . . .
H30 H 0.493950 0.897275 0.791717 0.080 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.78080(15) 0.750000 0.0574(5) Uani 1 2 d S T P . .
C32 C 0.47421(5) 0.42952(8) 0.83071(4) 0.0395(2) Uani 1 1 d . . . . .
C33 C 0.51190(6) 0.39799(10) 0.87571(5) 0.0459(3) Uani 1 1 d . . . . .
H33 H 0.546626 0.379049 0.879169 0.055 Uiso 1 1 calc R U . . .
C34 C 0.49861(7) 0.39421(11) 0.91582(5) 0.0536(3) Uani 1 1 d . . . . .
H34 H 0.524336 0.373113 0.946983 0.064 Uiso 1 1 calc R U . . .
C35 C 0.44788(7) 0.42120(11) 0.91032(6) 0.0544(3) Uani 1 1 d . . . . .
H35 H 0.438738 0.418483 0.937759 0.065 Uiso 1 1 calc R U . . .
C36 C 0.41042(6) 0.45212(11) 0.86514(6) 0.0512(3) Uani 1 1 d . . . . .
H36 H 0.375662 0.470795 0.861713 0.061 Uiso 1 1 calc R U . . .
C37 C 0.42309(5) 0.45614(10) 0.82473(5) 0.0448(3) Uani 1 1 d . . . . .
H37 H 0.397235 0.476745 0.793532 0.054 Uiso 1 1 calc R U . . .
C38 C 0.06056(5) 0.26741(10) 0.54258(5) 0.0472(3) Uani 1 1 d . . . . .
C39 C 0.03119(6) 0.32848(11) 0.50288(6) 0.0511(3) Uani 1 1 d . . . . .
H39 H 0.049906 0.372325 0.490565 0.061 Uiso 1 1 calc R U . . .
C40 C -0.02398(6) 0.32779(12) 0.48075(6) 0.0547(3) Uani 1 1 d . . . . .
H40 H -0.042450 0.371192 0.454005 0.066 Uiso 1 1 calc R U . . .
C41 C -0.05259(6) 0.26397(12) 0.49741(6) 0.0547(3) Uani 1 1 d . . . . .
H41 H -0.090578 0.263381 0.482333 0.066 Uiso 1 1 calc R U . . .
C42 C -0.02507(6) 0.20150(12) 0.53614(6) 0.0547(3) Uani 1 1 d . . . . .
H42 H -0.044110 0.156860 0.547729 0.066 Uiso 1 1 calc R U . . .
C43 C 0.03044(6) 0.20360(11) 0.55831(6) 0.0517(3) Uani 1 1 d . . . . .
H43 H 0.048650 0.160163 0.585112 0.062 Uiso 1 1 calc R U . . .
C44 C 0.15150(6) 0.22423(11) 0.62288(6) 0.0518(3) Uani 1 1 d . . . . .
C45 C 0.13463(7) 0.26778(14) 0.65674(6) 0.0604(4) Uani 1 1 d . . . . .
H45 H 0.107321 0.316710 0.645118 0.072 Uiso 1 1 calc R U . . .
C46 C 0.15556(8) 0.24343(16) 0.70611(7) 0.0674(4) Uani 1 1 d . . . . .
H46 H 0.142212 0.274596 0.727352 0.081 Uiso 1 1 calc R U . . .
C47 C 0.19571(8) 0.17411(15) 0.72449(7) 0.0692(5) Uani 1 1 d . . . . .
H47 H 0.210053 0.156321 0.758303 0.083 Uiso 1 1 calc R U . . .
C48 C 0.21491(7) 0.13057(14) 0.69280(7) 0.0656(4) Uani 1 1 d . . . . .
H48 H 0.242937 0.083114 0.704986 0.079 Uiso 1 1 calc R U . . .
C49 C 0.19327(6) 0.15618(12) 0.64337(6) 0.0564(3) Uani 1 1 d . . . . .
H49 H 0.207485 0.126093 0.622528 0.068 Uiso 1 1 calc R U . . .
C50 C 0.13648(6) 0.17933(10) 0.52882(6) 0.0489(3) Uani 1 1 d . . . . .
C51 C 0.14733(6) 0.20458(11) 0.48842(6) 0.0498(3) Uani 1 1 d . . . . .
H51 H 0.150696 0.272700 0.482022 0.060 Uiso 1 1 calc R U . . .
C52 C 0.15335(6) 0.13404(12) 0.45737(6) 0.0542(3) Uani 1 1 d . . . . .
H52 H 0.161480 0.154345 0.430716 0.065 Uiso 1 1 calc R U . . .
C53 C 0.14765(7) 0.03456(12) 0.46478(7) 0.0598(4) Uani 1 1 d . . . . .
H53 H 0.151865 -0.013915 0.443522 0.072 Uiso 1 1 calc R U . . .
C54 C 0.13574(7) 0.00676(12) 0.50352(7) 0.0628(4) Uani 1 1 d . . . . .
H54 H 0.131355 -0.061435 0.509022 0.075 Uiso 1 1 calc R U . . .
C55 C 0.13015(7) 0.07783(12) 0.53442(7) 0.0578(3) Uani 1 1 d . . . . .
H55 H 0.121594 0.056750 0.560724 0.069 Uiso 1 1 calc R U . . .
C56 C 0.15471(5) 0.36729(10) 0.56690(5) 0.0475(3) Uani 1 1 d . . . . .
C57 C 0.20569(6) 0.37406(11) 0.56704(5) 0.0507(3) Uani 1 1 d . . . . .
H57 H 0.222353 0.315239 0.562712 0.061 Uiso 1 1 calc R U . . .
C58 C 0.23279(6) 0.46330(12) 0.57324(6) 0.0565(3) Uani 1 1 d . . . . .
H58 H 0.267314 0.464566 0.573000 0.068 Uiso 1 1 calc R U . . .
C59 C 0.21000(6) 0.55043(12) 0.57978(6) 0.0566(3) Uani 1 1 d . . . . .
H59 H 0.228433 0.611768 0.584020 0.068 Uiso 1 1 calc R U . . .
C60 C 0.15987(6) 0.54633(12) 0.58002(6) 0.0555(3) Uani 1 1 d . . . . .
H60 H 0.143550 0.605551 0.584382 0.067 Uiso 1 1 calc R U . . .
C61 C 0.13300(6) 0.45673(11) 0.57397(6) 0.0519(3) Uani 1 1 d . . . . .
H61 H 0.098677 0.456116 0.574652 0.062 Uiso 1 1 calc R U . . .
B1 B 0.12632(6) 0.26039(12) 0.56527(6) 0.0484(3) 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
Co1 N1 2.1497(14) . ?
Co1 N1 2.1496(14) 2_656 ?
Co1 N2 2.1313(11) 2_656 ?
Co1 N2 2.1312(11) . ?
Co1 N3 2.1239(10) 2_656 ?
Co1 N3 2.1240(10) . ?
N1 C1 1.2848(16) . ?
N1 C13 1.4308(15) . ?
N2 C2 1.2732(18) . ?
N2 C19 1.4306(16) . ?
N3 C25 1.2747(15) . ?
N3 C32 1.4326(15) . ?
C1 C2 1.5069(17) . ?
C1 C3 1.4666(19) . ?
C2 C9 1.4633(18) . ?
C3 C4 1.373(2) . ?
C3 C8 1.4167(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(2) . ?
C7 C8 1.4040(19) . ?
C7 C12 1.415(2) . ?
C8 C9 1.406(2) . ?
C9 C10 1.3830(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3833(18) . ?
C13 C18 1.3884(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3852(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(2) . ?
C19 C24 1.376(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C25 1.501(2) 2_656 ?
C25 C26 1.4654(16) . ?
C26 C27 1.4106(16) . ?
C26 C28 1.3722(18) . ?
C27 C31 1.405(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.413(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.4102(19) . ?
C32 C33 1.3814(19) . ?
C32 C37 1.3860(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.3871(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3856(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 C43 1.4004(19) . ?
C38 B1 1.648(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(2) . ?
C44 C49 1.397(2) . ?
C44 B1 1.640(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(2) . ?
C50 C55 1.398(2) . ?
C50 B1 1.644(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.3997(19) . ?
C56 C61 1.398(2) . ?
C56 B1 1.629(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(2) . ?
C61 H61 0.9500 . ?

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 Co1 N1 165.51(6) 2_656 . ?
N2 Co1 N1 77.96(4) . . ?
N2 Co1 N1 91.67(5) 2_656 . ?
N2 Co1 N1 91.67(5) . 2_656 ?
N2 Co1 N1 77.96(4) 2_656 2_656 ?
N2 Co1 N2 89.36(6) . 2_656 ?
N3 Co1 N1 98.92(4) 2_656 2_656 ?
N3 Co1 N1 92.32(4) 2_656 . ?
N3 Co1 N1 98.92(4) . . ?
N3 Co1 N1 92.32(4) . 2_656 ?
N3 Co1 N2 96.23(4) 2_656 . ?
N3 Co1 N2 96.23(4) . 2_656 ?
N3 Co1 N2 173.71(4) . . ?
N3 Co1 N2 173.70(4) 2_656 2_656 ?
N3 Co1 N3 78.34(6) 2_656 . ?
C1 N1 Co1 113.04(8) . . ?
C1 N1 C13 121.18(11) . . ?
C13 N1 Co1 125.19(8) . . ?
C2 N2 Co1 113.01(8) . . ?
C2 N2 C19 117.91(11) . . ?
C19 N2 Co1 129.04(9) . . ?
C25 N3 Co1 113.18(8) . . ?
C25 N3 C32 119.29(10) . . ?
C32 N3 Co1 127.52(8) . . ?
N1 C1 C2 116.34(11) . . ?
N1 C1 C3 136.43(12) . . ?
C3 C1 C2 107.11(11) . . ?
N2 C2 C1 118.79(11) . . ?
N2 C2 C9 133.86(12) . . ?
C9 C2 C1 107.35(11) . . ?
C4 C3 C1 135.23(13) . . ?
C4 C3 C8 119.46(13) . . ?
C8 C3 C1 105.30(11) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.31(14) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.99(14) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.36(14) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C12 127.90(14) . . ?
C8 C7 C6 116.13(14) . . ?
C8 C7 C12 115.97(14) . . ?
C7 C8 C3 122.74(13) . . ?
C7 C8 C9 122.65(13) . . ?
C9 C8 C3 114.60(12) . . ?
C8 C9 C2 105.58(11) . . ?
C10 C9 C2 134.54(13) . . ?
C10 C9 C8 119.87(12) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.13(14) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.97(13) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.41(13) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 N1 118.03(11) . . ?
C14 C13 C18 120.44(12) . . ?
C18 C13 N1 121.44(12) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.73(13) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.84(14) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.43(13) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.38(14) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.17(14) . . ?
C17 C18 H18 120.4 . . ?
C20 C19 N2 119.82(14) . . ?
C24 C19 N2 118.98(13) . . ?
C24 C19 C20 121.20(14) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.57(19) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.70(19) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.34(16) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.79(17) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N3 C25 C25 117.63(7) . 2_656 ?
N3 C25 C26 135.04(11) . . ?
C26 C25 C25 107.33(7) . 2_656 ?
C27 C26 C25 105.31(11) . . ?
C28 C26 C25 134.95(12) . . ?
C28 C26 C27 119.72(12) . . ?
C26 C27 C26 114.64(15) . 2_656 ?
C31 C27 C26 122.68(8) . 2_656 ?
C31 C27 C26 122.68(8) . . ?
C26 C28 H28 120.9 . . ?
C26 C28 C29 118.11(14) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.23(14) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.05(14) . . ?
C31 C30 H30 119.5 . . ?
C27 C31 C30 116.16(10) . . ?
C27 C31 C30 116.16(10) . 2_656 ?
C30 C31 C30 127.7(2) 2_656 . ?
C33 C32 N3 119.19(11) . . ?
C33 C32 C37 121.16(12) . . ?
C37 C32 N3 119.64(11) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.46(12) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.82(14) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.29(13) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.54(13) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.6 . . ?
C36 C37 C32 118.73(13) . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C43 115.64(13) . . ?
C39 C38 B1 122.34(12) . . ?
C43 C38 B1 121.61(13) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.60(14) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.26(15) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.97(14) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.14(15) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.8 . . ?
C42 C43 C38 122.39(15) . . ?
C42 C43 H43 118.8 . . ?
C45 C44 B1 120.58(13) . . ?
C49 C44 C45 114.49(15) . . ?
C49 C44 B1 124.73(14) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 C44 123.55(16) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.97(18) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.86(17) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.14(16) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.5 . . ?
C48 C49 C44 122.93(17) . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C55 115.00(14) . . ?
C51 C50 B1 124.24(12) . . ?
C55 C50 B1 120.56(13) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 C50 122.42(14) . . ?
C52 C51 H51 118.8 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.58(15) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.78(15) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.09(15) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 118.5 . . ?
C54 C55 C50 123.10(15) . . ?
C54 C55 H55 118.5 . . ?
C57 C56 B1 121.50(13) . . ?
C61 C56 C57 115.49(13) . . ?
C61 C56 B1 122.62(12) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 C56 122.50(14) . . ?
C58 C57 H57 118.7 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.51(14) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.8 . . ?
C60 C59 C58 118.47(14) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.78(15) . . ?
C61 C60 H60 119.6 . . ?
C56 C61 H61 118.9 . . ?
C60 C61 C56 122.25(14) . . ?
C60 C61 H61 118.9 . . ?
C44 B1 C38 111.42(11) . . ?
C44 B1 C50 112.47(12) . . ?
C50 B1 C38 102.79(12) . . ?
C56 B1 C38 112.98(12) . . ?
C56 B1 C44 103.98(12) . . ?
C56 B1 C50 113.49(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 -9.92(13) . . . . ?
Co1 N1 C1 C3 174.61(12) . . . . ?
Co1 N1 C13 C14 69.27(15) . . . . ?
Co1 N1 C13 C18 -107.35(13) . . . . ?
Co1 N2 C2 C1 1.66(14) . . . . ?
Co1 N2 C2 C9 -178.27(11) . . . . ?
Co1 N2 C19 C20 -94.67(16) . . . . ?
Co1 N2 C19 C24 86.07(15) . . . . ?
Co1 N3 C25 C25 1.34(17) . . . 2_656 ?
Co1 N3 C25 C26 -177.90(12) . . . . ?
Co1 N3 C32 C33 71.23(14) . . . . ?
Co1 N3 C32 C37 -107.42(12) . . . . ?
N1 Co1 N1 C1 -36.82(8) 2_656 . . . ?
N1 Co1 N1 C13 134.43(10) 2_656 . . . ?
N1 Co1 N2 C2 -5.07(9) . . . . ?
N1 Co1 N2 C2 164.71(9) 2_656 . . . ?
N1 Co1 N2 C19 177.13(12) . . . . ?
N1 Co1 N2 C19 -13.09(11) 2_656 . . . ?
N1 Co1 N3 C25 98.13(9) 2_656 . . . ?
N1 Co1 N3 C25 -91.05(9) . . . . ?
N1 Co1 N3 C32 88.04(10) . . . . ?
N1 Co1 N3 C32 -82.78(10) 2_656 . . . ?
N1 C1 C2 N2 5.85(17) . . . . ?
N1 C1 C2 C9 -174.21(11) . . . . ?
N1 C1 C3 C4 -5.1(3) . . . . ?
N1 C1 C3 C8 173.41(14) . . . . ?
N1 C13 C14 C15 -177.96(13) . . . . ?
N1 C13 C18 C17 177.50(14) . . . . ?
N2 Co1 N1 C1 -80.71(9) 2_656 . . . ?
N2 Co1 N1 C1 8.28(9) . . . . ?
N2 Co1 N1 C13 90.54(10) 2_656 . . . ?
N2 Co1 N1 C13 179.53(10) . . . . ?
N2 Co1 N2 C2 86.77(9) 2_656 . . . ?
N2 Co1 N2 C19 -91.02(12) 2_656 . . . ?
N2 Co1 N3 C25 176.27(9) 2_656 . . . ?
N2 Co1 N3 C32 -4.65(10) 2_656 . . . ?
N2 C2 C9 C8 178.26(14) . . . . ?
N2 C2 C9 C10 -2.7(3) . . . . ?
N2 C19 C20 C21 -177.72(15) . . . . ?
N2 C19 C24 C23 176.28(14) . . . . ?
N3 Co1 N1 C1 -177.28(9) . . . . ?
N3 Co1 N1 C1 104.16(9) 2_656 . . . ?
N3 Co1 N1 C13 -6.03(10) . . . . ?
N3 Co1 N1 C13 -84.59(10) 2_656 . . . ?
N3 Co1 N2 C2 -96.13(9) 2_656 . . . ?
N3 Co1 N2 C19 86.08(11) 2_656 . . . ?
N3 Co1 N3 C25 -0.51(6) 2_656 . . . ?
N3 Co1 N3 C32 178.58(12) 2_656 . . . ?
N3 C25 C26 C27 -178.32(13) . . . . ?
N3 C25 C26 C28 3.4(3) . . . . ?
N3 C32 C33 C34 -179.55(12) . . . . ?
N3 C32 C37 C36 179.62(12) . . . . ?
C1 N1 C13 C14 -120.15(14) . . . . ?
C1 N1 C13 C18 63.23(18) . . . . ?
C1 C2 C9 C8 -1.67(13) . . . . ?
C1 C2 C9 C10 177.36(14) . . . . ?
C1 C3 C4 C5 177.72(14) . . . . ?
C1 C3 C8 C7 -177.32(12) . . . . ?
C1 C3 C8 C9 1.39(15) . . . . ?
C2 N2 C19 C20 87.62(16) . . . . ?
C2 N2 C19 C24 -91.63(16) . . . . ?
C2 C1 C3 C4 179.19(15) . . . . ?
C2 C1 C3 C8 -2.34(13) . . . . ?
C2 C9 C10 C11 -178.07(13) . . . . ?
C3 C1 C2 N2 -177.41(11) . . . . ?
C3 C1 C2 C9 2.53(13) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C8 C9 C2 0.20(15) . . . . ?
C3 C8 C9 C10 -179.01(12) . . . . ?
C4 C3 C8 C7 1.4(2) . . . . ?
C4 C3 C8 C9 -179.85(12) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C5 C6 C7 C12 -178.77(15) . . . . ?
C6 C7 C8 C3 -1.6(2) . . . . ?
C6 C7 C8 C9 179.85(13) . . . . ?
C6 C7 C12 C11 -179.69(15) . . . . ?
C7 C8 C9 C2 178.91(12) . . . . ?
C7 C8 C9 C10 -0.30(19) . . . . ?
C8 C3 C4 C5 -0.6(2) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C8 C9 C10 C11 0.86(19) . . . . ?
C9 C10 C11 C12 -0.7(2) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C12 C7 C8 C3 178.14(13) . . . . ?
C12 C7 C8 C9 -0.5(2) . . . . ?
C13 N1 C1 C2 178.43(10) . . . . ?
C13 N1 C1 C3 3.0(2) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C13 C18 C17 1.0(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C13 -0.3(2) . . . . ?
C18 C13 C14 C15 -1.3(2) . . . . ?
C19 N2 C2 C1 179.72(11) . . . . ?
C19 N2 C2 C9 -0.2(2) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C19 C24 C23 -3.0(2) . . . . ?
C20 C21 C22 C23 -2.6(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C22 C23 C24 C19 1.7(3) . . . . ?
C24 C19 C20 C21 1.5(2) . . . . ?
C25 N3 C32 C33 -109.73(13) . . . . ?
C25 N3 C32 C37 71.62(16) . . . . ?
C25 C25 C26 C27 2.39(15) 2_656 . . . ?
C25 C25 C26 C28 -175.87(16) 2_656 . . . ?
C25 C26 C27 C26 -0.94(6) . . . 2_656 ?
C25 C26 C27 C31 179.06(6) . . . . ?
C25 C26 C28 C29 178.40(15) . . . . ?
C26 C27 C31 C30 2.84(12) 2_656 . . 2_656 ?
C26 C27 C31 C30 2.84(12) . . . . ?
C26 C27 C31 C30 -177.16(12) . . . 2_656 ?
C26 C27 C31 C30 -177.16(12) 2_656 . . . ?
C26 C28 C29 C30 1.1(3) . . . . ?
C27 C26 C28 C29 0.3(2) . . . . ?
C28 C26 C27 C26 177.64(15) . . . 2_656 ?
C28 C26 C27 C31 -2.36(15) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C27 -1.4(2) . . . . ?
C29 C30 C31 C30 178.6(2) . . . 2_656 ?
C32 N3 C25 C25 -177.83(12) . . . 2_656 ?
C32 N3 C25 C26 2.9(2) . . . . ?
C32 C33 C34 C35 0.5(2) . . . . ?
C33 C32 C37 C36 1.0(2) . . . . ?
C33 C34 C35 C36 -0.1(2) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C35 C36 C37 C32 -0.7(2) . . . . ?
C37 C32 C33 C34 -0.9(2) . . . . ?
C38 C39 C40 C41 -0.7(2) . . . . ?
C39 C38 C43 C42 -0.4(2) . . . . ?
C39 C38 B1 C44 155.71(13) . . . . ?
C39 C38 B1 C50 -83.63(16) . . . . ?
C39 C38 B1 C56 39.07(19) . . . . ?
C39 C40 C41 C42 -0.2(2) . . . . ?
C40 C41 C42 C43 0.7(2) . . . . ?
C41 C42 C43 C38 -0.4(2) . . . . ?
C43 C38 C39 C40 1.0(2) . . . . ?
C43 C38 B1 C44 -31.97(19) . . . . ?
C43 C38 B1 C50 88.69(16) . . . . ?
C43 C38 B1 C56 -148.61(14) . . . . ?
C44 C45 C46 C47 1.0(3) . . . . ?
C45 C44 C49 C48 2.5(2) . . . . ?
C45 C44 B1 C38 -47.23(19) . . . . ?
C45 C44 B1 C50 -162.03(14) . . . . ?
C45 C44 B1 C56 74.77(16) . . . . ?
C45 C46 C47 C48 0.7(3) . . . . ?
C46 C47 C48 C49 -0.8(3) . . . . ?
C47 C48 C49 C44 -1.0(3) . . . . ?
C49 C44 C45 C46 -2.5(3) . . . . ?
C49 C44 B1 C38 138.31(14) . . . . ?
C49 C44 B1 C50 23.50(19) . . . . ?
C49 C44 B1 C56 -99.69(16) . . . . ?
C50 C51 C52 C53 1.4(2) . . . . ?
C51 C50 C55 C54 1.9(2) . . . . ?
C51 C50 B1 C38 96.63(15) . . . . ?
C51 C50 B1 C44 -143.43(14) . . . . ?
C51 C50 B1 C56 -25.7(2) . . . . ?
C51 C52 C53 C54 0.2(2) . . . . ?
C52 C53 C54 C55 -0.5(3) . . . . ?
C53 C54 C55 C50 -0.6(3) . . . . ?
C55 C50 C51 C52 -2.3(2) . . . . ?
C55 C50 B1 C38 -77.89(17) . . . . ?
C55 C50 B1 C44 42.05(18) . . . . ?
C55 C50 B1 C56 159.75(14) . . . . ?
C56 C57 C58 C59 0.2(2) . . . . ?
C57 C56 C61 C60 0.9(2) . . . . ?
C57 C56 B1 C38 -155.96(13) . . . . ?
C57 C56 B1 C44 83.08(16) . . . . ?
C57 C56 B1 C50 -39.44(19) . . . . ?
C57 C58 C59 C60 0.1(2) . . . . ?
C58 C59 C60 C61 0.2(2) . . . . ?
C59 C60 C61 C56 -0.7(2) . . . . ?
C61 C56 C57 C58 -0.6(2) . . . . ?
C61 C56 B1 C38 31.66(19) . . . . ?
C61 C56 B1 C44 -89.30(16) . . . . ?
C61 C56 B1 C50 148.18(14) . . . . ?
B1 C38 C39 C40 173.72(14) . . . . ?
B1 C38 C43 C42 -173.23(14) . . . . ?
B1 C44 C45 C46 -177.55(16) . . . . ?
B1 C44 C49 C48 177.28(15) . . . . ?
B1 C50 C51 C52 -177.13(13) . . . . ?
B1 C50 C55 C54 176.95(15) . . . . ?
B1 C56 C57 C58 -173.53(14) . . . . ?
B1 C56 C61 C60 173.68(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.000 506.8 149.1 '1 CH2Cl2,2 C6H14O'
2 0.250 0.750 0.500 506.8 149.1 '1 CH2Cl2,2 C6H14O'
3 0.750 0.250 0.500 506.8 149.1 '1 CH2Cl2,2 C6H14O'
4 0.750 0.750 0.000 506.8 149.1 '1 CH2Cl2,2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj4-037-mecn-ipr2o-150k
_database_code_depnum_ccdc_archive 'CCDC 2393555'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.350(6)
_cell_length_b                   13.400(3)
_cell_length_c                   30.240(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.19(3)
_cell_angle_gamma                90
_cell_volume                     10109(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      1.62
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            131953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.207
_diffrn_reflns_theta_min         1.477
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11025
_reflns_number_total             12229
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00069(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0398
_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)+(0.0588P)²+4.4425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.054) H5(0.058) H6(0.057) H8(0.055) H9(0.054) H10(0.049)
 H14(0.055) H15(0.072) H16(0.079) H17(0.075) H18(0.062) H20(0.047) H21(0.056)
 H22(0.064) H23(0.063) H24(0.054) H27(0.049) H28(0.061) H29(0.067) H33(0.046)
 H34(0.053) H35(0.059) H36(0.06) H37(0.05) H39(0.051) H40(0.057) H41(0.057)
 H42(0.056) H43(0.051) H45(0.06) H46(0.078) H47(0.084) H48(0.076) H49(0.059)
 H51(0.049) H52(0.051) H53(0.054) H54(0.056) H55(0.051) H57(0.062) H58(0.074)
 H59(0.074) H60(0.063) H61(0.052)
 Fixed X: Fe1(0.5) H4(0.701644) H5(0.753811) H6(0.715285) H8(0.625913)
 H9(0.533787) H10(0.484544) H14(0.440547) H15(0.36771) H16(0.326644)
 H17(0.356031) H18(0.430375) H20(0.600591) H21(0.674184) H22(0.73954)
 H23(0.731664) H24(0.657177) H27(0.518329) H28(0.515164) H29(0.505954) C30(0.5)
 C31(0.5) H33(0.601946) H34(0.621448) H35(0.557321) H36(0.472657) H37(0.452077)
 H39(0.950341) H40(1.043282) H41(1.091861) H42(1.045631) H43(0.952584)
 H45(0.792863) H46(0.756323) H47(0.788995) H48(0.857629) H49(0.893263)
 H51(0.901487) H52(0.856669) H53(0.771781) H54(0.732811) H55(0.778067)
 H57(0.880116) H58(0.872289) H59(0.850601) H60(0.839924) H61(0.849296)
 Fixed Y: H4(0.774463) H5(0.873052) H6(0.984064) H8(1.063179) H9(1.073585)
 H10(0.976552) H14(0.955619) H15(1.04495) H16(0.99307) H17(0.849776)
 H18(0.761558) H20(0.525513) H21(0.433349) H22(0.509612) H23(0.676842)
 H24(0.769765) H27(0.383425) H28(0.207468) H29(0.114929) H33(0.537453)
 H34(0.535102) H35(0.586353) H36(0.637451) H37(0.638109) H39(0.626794)
 H40(0.628495) H41(0.735638) H42(0.841994) H43(0.83933) H45(0.876813)
 H46(0.920496) H47(0.849491) H48(0.731602) H49(0.686607) H51(0.542338)
 H52(0.392058) H53(0.38522) H54(0.533371) H55(0.683693) H57(0.94575)
 H58(1.063259) H59(1.014711) H60(0.845425) H61(0.726821)
 Fixed Z: Fe1(0.25) H4(0.374306) H5(0.441792) H6(0.476206) H8(0.474735)
 H9(0.436118) H10(0.366991) H14(0.240572) H15(0.242401) H16(0.29196)
 H17(0.338512) H18(0.339211) H20(0.320154) H21(0.322407) H22(0.302883)
 H23(0.280652) H24(0.276767) H27(0.151211) H28(0.148585) H29(0.208596)
 C30(0.25) C31(0.25) H33(0.206886) H34(0.1383) H35(0.06326) H36(0.055553)
 H37(0.123579) H39(0.506623) H40(0.543419) H41(0.515374) H42(0.450275)
 H43(0.413227) H45(0.378092) H46(0.296809) H47(0.243629) H48(0.273028)
 H49(0.354144) H51(0.423987) H52(0.414273) H53(0.415685) H54(0.426829)
 H55(0.437067) H57(0.438969) H58(0.491438) H59(0.555416) H60(0.567135)
 H61(0.515308)
;
_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 0.500000 0.69781(2) 0.250000 0.03282(7) Uani 1 2 d S T P . .
N1 N 0.49060(4) 0.80264(7) 0.29260(4) 0.0359(2) Uani 1 1 d . . . . .
N2 N 0.57685(4) 0.71210(7) 0.29753(4) 0.0349(2) Uani 1 1 d . . . . .
N3 N 0.51190(4) 0.58505(7) 0.21264(3) 0.03338(19) Uani 1 1 d . . . . .
C1 C 0.53500(5) 0.83323(8) 0.32618(4) 0.0363(2) Uani 1 1 d . . . . .
C2 C 0.58456(5) 0.78405(8) 0.32827(4) 0.0363(2) Uani 1 1 d . . . . .
C3 C 0.63001(5) 0.83045(9) 0.36807(5) 0.0393(2) Uani 1 1 d . . . . .
C4 C 0.68492(5) 0.82028(10) 0.38771(5) 0.0453(3) Uani 1 1 d . . . . .
H4 H 0.701644 0.774463 0.374306 0.054 Uiso 1 1 calc R U . . .
C5 C 0.71589(5) 0.87951(10) 0.42826(5) 0.0483(3) Uani 1 1 d . . . . .
H5 H 0.753811 0.873052 0.441792 0.058 Uiso 1 1 calc R U . . .
C6 C 0.69304(5) 0.94611(10) 0.44880(5) 0.0474(3) Uani 1 1 d . . . . .
H6 H 0.715285 0.984064 0.476206 0.057 Uiso 1 1 calc R U . . .
C7 C 0.63664(5) 0.95879(9) 0.42952(5) 0.0426(3) Uani 1 1 d . . . . .
C8 C 0.60734(6) 1.02336(10) 0.44686(5) 0.0458(3) Uani 1 1 d . . . . .
H8 H 0.625913 1.063179 0.474735 0.055 Uiso 1 1 calc R U . . .
C9 C 0.55227(6) 1.02915(9) 0.42382(5) 0.0450(3) Uani 1 1 d . . . . .
H9 H 0.533787 1.073585 0.436118 0.054 Uiso 1 1 calc R U . . .
C10 C 0.52247(5) 0.97115(9) 0.38255(5) 0.0409(3) Uani 1 1 d . . . . .
H10 H 0.484544 0.976552 0.366991 0.049 Uiso 1 1 calc R U . . .
C11 C 0.54997(5) 0.90629(9) 0.36538(4) 0.0389(2) Uani 1 1 d . . . . .
C12 C 0.60656(5) 0.90074(9) 0.38895(5) 0.0397(2) Uani 1 1 d . . . . .
C13 C 0.44257(5) 0.85173(9) 0.29030(5) 0.0403(3) Uani 1 1 d . . . . .
C14 C 0.42391(5) 0.93467(10) 0.26110(5) 0.0462(3) Uani 1 1 d . . . . .
H14 H 0.440547 0.955619 0.240572 0.055 Uiso 1 1 calc R U . . .
C15 C 0.38046(6) 0.98725(12) 0.26205(6) 0.0601(4) Uani 1 1 d . . . . .
H15 H 0.367710 1.044950 0.242401 0.072 Uiso 1 1 calc R U . . .
C16 C 0.35596(6) 0.95632(13) 0.29114(7) 0.0657(4) Uani 1 1 d . . . . .
H16 H 0.326644 0.993070 0.291960 0.079 Uiso 1 1 calc R U . . .
C17 C 0.37383(6) 0.87204(13) 0.31915(7) 0.0629(4) Uani 1 1 d . . . . .
H17 H 0.356031 0.849776 0.338512 0.075 Uiso 1 1 calc R U . . .
C18 C 0.41770(6) 0.81908(11) 0.31942(6) 0.0517(3) Uani 1 1 d . . . . .
H18 H 0.430375 0.761558 0.339211 0.062 Uiso 1 1 calc R U . . .
C19 C 0.62231(5) 0.65621(9) 0.29848(4) 0.0368(2) Uani 1 1 d . . . . .
C20 C 0.62709(5) 0.55623(9) 0.31198(4) 0.0394(2) Uani 1 1 d . . . . .
H20 H 0.600591 0.525513 0.320154 0.047 Uiso 1 1 calc R U . . .
C21 C 0.67077(5) 0.50177(10) 0.31341(5) 0.0469(3) Uani 1 1 d . . . . .
H21 H 0.674184 0.433349 0.322407 0.056 Uiso 1 1 calc R U . . .
C22 C 0.70956(6) 0.54713(11) 0.30172(6) 0.0531(3) Uani 1 1 d . . . . .
H22 H 0.739540 0.509612 0.302883 0.064 Uiso 1 1 calc R U . . .
C23 C 0.70485(6) 0.64623(11) 0.28842(6) 0.0524(3) Uani 1 1 d . . . . .
H23 H 0.731664 0.676842 0.280652 0.063 Uiso 1 1 calc R U . . .
C24 C 0.66081(5) 0.70169(10) 0.28636(5) 0.0447(3) Uani 1 1 d . . . . .
H24 H 0.657177 0.769765 0.276767 0.054 Uiso 1 1 calc R U . . .
C25 C 0.50604(4) 0.49813(8) 0.22833(4) 0.0323(2) Uani 1 1 d . . . . .
C26 C 0.50760(4) 0.39422(8) 0.21399(4) 0.0343(2) Uani 1 1 d . . . . .
C27 C 0.51345(5) 0.34650(9) 0.17592(5) 0.0410(3) Uani 1 1 d . . . . .
H27 H 0.518329 0.383425 0.151211 0.049 Uiso 1 1 calc R U . . .
C28 C 0.51195(6) 0.24116(10) 0.17491(6) 0.0509(3) Uani 1 1 d . . . . .
H28 H 0.515164 0.207468 0.148585 0.061 Uiso 1 1 calc R U . . .
C29 C 0.50602(7) 0.18570(10) 0.21050(6) 0.0560(4) Uani 1 1 d . . . . .
H29 H 0.505954 0.114929 0.208596 0.067 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.23200(13) 0.250000 0.0470(4) Uani 1 2 d S T P . .
C31 C 0.500000 0.33670(12) 0.250000 0.0360(3) Uani 1 2 d S T P . .
C32 C 0.52499(5) 0.58756(8) 0.17112(4) 0.0353(2) Uani 1 1 d . . . . .
C33 C 0.57568(5) 0.55725(9) 0.17616(4) 0.0386(2) Uani 1 1 d . . . . .
H33 H 0.601946 0.537453 0.206886 0.046 Uiso 1 1 calc R U . . .
C34 C 0.58717(5) 0.55644(10) 0.13549(5) 0.0442(3) Uani 1 1 d . . . . .
H34 H 0.621448 0.535102 0.138300 0.053 Uiso 1 1 calc R U . . .
C35 C 0.54898(6) 0.58657(11) 0.09082(5) 0.0495(3) Uani 1 1 d . . . . .
H35 H 0.557321 0.586353 0.063260 0.059 Uiso 1 1 calc R U . . .
C36 C 0.49875(6) 0.61696(11) 0.08623(5) 0.0499(3) Uani 1 1 d . . . . .
H36 H 0.472657 0.637451 0.055553 0.060 Uiso 1 1 calc R U . . .
C37 C 0.48652(5) 0.61745(9) 0.12655(4) 0.0420(3) Uani 1 1 d . . . . .
H37 H 0.452077 0.638109 0.123579 0.050 Uiso 1 1 calc R U . . .
C38 C 0.93993(5) 0.73241(9) 0.45518(4) 0.0375(2) Uani 1 1 d . . . . .
C39 C 0.96925(5) 0.67085(10) 0.49459(5) 0.0424(3) Uani 1 1 d . . . . .
H39 H 0.950341 0.626794 0.506623 0.051 Uiso 1 1 calc R U . . .
C40 C 1.02495(5) 0.67168(11) 0.51682(5) 0.0472(3) Uani 1 1 d . . . . .
H40 H 1.043282 0.628495 0.543419 0.057 Uiso 1 1 calc R U . . .
C41 C 1.05380(5) 0.73510(11) 0.50038(5) 0.0472(3) Uani 1 1 d . . . . .
H41 H 1.091861 0.735638 0.515374 0.057 Uiso 1 1 calc R U . . .
C42 C 1.02638(5) 0.79764(10) 0.46180(5) 0.0467(3) Uani 1 1 d . . . . .
H42 H 1.045631 0.841994 0.450275 0.056 Uiso 1 1 calc R U . . .
C43 C 0.97058(5) 0.79582(10) 0.43977(5) 0.0423(3) Uani 1 1 d . . . . .
H43 H 0.952584 0.839330 0.413227 0.051 Uiso 1 1 calc R U . . .
C44 C 0.84870(5) 0.77790(9) 0.37661(5) 0.0404(2) Uani 1 1 d . . . . .
C45 C 0.80674(5) 0.84690(10) 0.35715(6) 0.0500(3) Uani 1 1 d . . . . .
H45 H 0.792863 0.876813 0.378092 0.060 Uiso 1 1 calc R U . . .
C46 C 0.78466(6) 0.87321(13) 0.30848(7) 0.0648(4) Uani 1 1 d . . . . .
H46 H 0.756323 0.920496 0.296809 0.078 Uiso 1 1 calc R U . . .
C47 C 0.80371(7) 0.83094(15) 0.27687(6) 0.0698(5) Uani 1 1 d . . . . .
H47 H 0.788995 0.849491 0.243629 0.084 Uiso 1 1 calc R U . . .
C48 C 0.84427(6) 0.76164(15) 0.29431(6) 0.0633(4) Uani 1 1 d . . . . .
H48 H 0.857629 0.731602 0.273028 0.076 Uiso 1 1 calc R U . . .
C49 C 0.86573(5) 0.73554(12) 0.34308(5) 0.0494(3) Uani 1 1 d . . . . .
H49 H 0.893263 0.686607 0.354144 0.059 Uiso 1 1 calc R U . . .
C50 C 0.84560(4) 0.63199(9) 0.43182(4) 0.0367(2) Uani 1 1 d . . . . .
C51 C 0.86712(5) 0.54176(9) 0.42477(4) 0.0406(2) Uani 1 1 d . . . . .
H51 H 0.901487 0.542338 0.423987 0.049 Uiso 1 1 calc R U . . .
C52 C 0.84037(5) 0.45145(10) 0.41888(5) 0.0428(3) Uani 1 1 d . . . . .
H52 H 0.856669 0.392058 0.414273 0.051 Uiso 1 1 calc R U . . .
C53 C 0.79014(5) 0.44701(10) 0.41966(5) 0.0448(3) Uani 1 1 d . . . . .
H53 H 0.771781 0.385220 0.415685 0.054 Uiso 1 1 calc R U . . .
C54 C 0.76732(5) 0.53468(10) 0.42635(5) 0.0469(3) Uani 1 1 d . . . . .
H54 H 0.732811 0.533371 0.426829 0.056 Uiso 1 1 calc R U . . .
C55 C 0.79460(5) 0.62467(10) 0.43238(5) 0.0424(3) Uani 1 1 d . . . . .
H55 H 0.778067 0.683693 0.437067 0.051 Uiso 1 1 calc R U . . .
C56 C 0.86444(5) 0.82129(9) 0.46973(5) 0.0404(2) Uani 1 1 d . . . . .
C57 C 0.87164(6) 0.92403(11) 0.46491(6) 0.0514(3) Uani 1 1 d . . . . .
H57 H 0.880116 0.945750 0.438969 0.062 Uiso 1 1 calc R U . . .
C58 C 0.86696(7) 0.99470(11) 0.49615(7) 0.0621(4) Uani 1 1 d . . . . .
H58 H 0.872289 1.063259 0.491438 0.074 Uiso 1 1 calc R U . . .
C59 C 0.85458(7) 0.96623(12) 0.53421(7) 0.0617(4) Uani 1 1 d . . . . .
H59 H 0.850601 1.014711 0.555416 0.074 Uiso 1 1 calc R U . . .
C60 C 0.84808(6) 0.86618(12) 0.54088(5) 0.0527(3) Uani 1 1 d . . . . .
H60 H 0.839924 0.845425 0.567135 0.063 Uiso 1 1 calc R U . . .
C61 C 0.85336(5) 0.79536(10) 0.50952(5) 0.0437(3) Uani 1 1 d . . . . .
H61 H 0.849296 0.726821 0.515308 0.052 Uiso 1 1 calc R U . . .
B1 B 0.87432(5) 0.74038(10) 0.43339(5) 0.0375(3) 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 1.9926(10) . ?
Fe1 N1 1.9925(10) 2_655 ?
Fe1 N2 2.0109(13) 2_655 ?
Fe1 N2 2.0109(13) . ?
Fe1 N3 1.9917(10) . ?
Fe1 N3 1.9916(10) 2_655 ?
N1 C1 1.2896(17) . ?
N1 C13 1.4450(15) . ?
N2 C2 1.2951(15) . ?
N2 C19 1.4417(14) . ?
N3 C25 1.2923(14) . ?
N3 C32 1.4402(13) . ?
C1 C2 1.4852(16) . ?
C1 C11 1.4609(16) . ?
C2 C3 1.4676(18) . ?
C3 C4 1.3767(18) . ?
C3 C12 1.4246(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4180(19) . ?
C7 C8 1.4178(18) . ?
C7 C12 1.3999(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.4115(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3821(16) . ?
C11 C12 1.4160(18) . ?
C13 C14 1.3807(19) . ?
C13 C18 1.3858(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3919(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3910(17) . ?
C19 C24 1.3897(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3853(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3947(18) . ?
C24 H24 0.9500 . ?
C25 C25 1.477(2) 2_655 ?
C25 C26 1.4642(15) . ?
C26 C27 1.3824(16) . ?
C26 C31 1.4171(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.4121(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.4142(17) . ?
C30 C31 1.403(2) . ?
C32 C33 1.3916(16) . ?
C32 C37 1.3863(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3888(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3903(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.4002(18) . ?
C38 C43 1.4007(17) . ?
C38 B1 1.6420(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.3906(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.3930(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.4017(18) . ?
C44 C49 1.3980(19) . ?
C44 B1 1.6450(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.3987(17) . ?
C50 C55 1.4055(16) . ?
C50 B1 1.6426(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.3874(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.3848(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.3835(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.3902(18) . ?
C55 H55 0.9500 . ?
C56 C57 1.4068(18) . ?
C56 C61 1.3997(18) . ?
C56 B1 1.6429(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.3905(19) . ?
C61 H61 0.9500 . ?

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 N1 90.34(6) 2_655 . ?
N1 Fe1 N2 91.19(4) . 2_655 ?
N1 Fe1 N2 81.07(4) . . ?
N1 Fe1 N2 81.07(4) 2_655 2_655 ?
N1 Fe1 N2 91.20(4) 2_655 . ?
N2 Fe1 N2 169.07(5) . 2_655 ?
N3 Fe1 N1 174.84(4) . . ?
N3 Fe1 N1 174.85(4) 2_655 2_655 ?
N3 Fe1 N1 94.22(4) 2_655 . ?
N3 Fe1 N1 94.23(4) . 2_655 ?
N3 Fe1 N2 91.87(4) 2_655 . ?
N3 Fe1 N2 96.42(4) . . ?
N3 Fe1 N2 91.88(4) . 2_655 ?
N3 Fe1 N2 96.42(4) 2_655 2_655 ?
N3 Fe1 N3 81.32(5) 2_655 . ?
C1 N1 Fe1 113.81(8) . . ?
C1 N1 C13 115.93(10) . . ?
C13 N1 Fe1 130.20(8) . . ?
C2 N2 Fe1 113.52(8) . . ?
C2 N2 C19 119.13(10) . . ?
C19 N2 Fe1 127.24(8) . . ?
C25 N3 Fe1 113.69(7) . . ?
C25 N3 C32 116.98(9) . . ?
C32 N3 Fe1 129.32(7) . . ?
N1 C1 C2 116.17(10) . . ?
N1 C1 C11 135.42(11) . . ?
C11 C1 C2 108.39(11) . . ?
N2 C2 C1 114.98(11) . . ?
N2 C2 C3 137.57(11) . . ?
C3 C2 C1 107.37(10) . . ?
C4 C3 C2 136.01(12) . . ?
C4 C3 C12 118.93(12) . . ?
C12 C3 C2 105.05(10) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.59(12) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.29(13) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.75(13) . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 127.27(12) . . ?
C12 C7 C6 116.31(12) . . ?
C12 C7 C8 116.42(12) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.91(12) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.10(12) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.19(12) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C1 135.37(12) . . ?
C10 C11 C12 119.66(11) . . ?
C12 C11 C1 104.96(10) . . ?
C7 C12 C3 123.11(12) . . ?
C7 C12 C11 122.71(11) . . ?
C11 C12 C3 114.18(11) . . ?
C14 C13 N1 119.18(11) . . ?
C14 C13 C18 120.77(12) . . ?
C18 C13 N1 119.94(12) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.28(14) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.42(16) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.99(14) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.68(14) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.82(15) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 N2 118.86(10) . . ?
C24 C19 N2 120.50(11) . . ?
C24 C19 C20 120.64(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.51(12) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.05(12) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.42(12) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.15(13) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.23(12) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C25 115.62(6) . 2_655 ?
N3 C25 C26 136.50(10) . . ?
C26 C25 C25 107.88(6) . 2_655 ?
C27 C26 C25 135.54(11) . . ?
C27 C26 C31 119.47(11) . . ?
C31 C26 C25 104.98(10) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 117.91(11) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.45(12) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.15(13) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C29 127.95(17) . 2_655 ?
C31 C30 C29 116.03(9) . 2_655 ?
C31 C30 C29 116.02(9) . . ?
C26 C31 C26 114.11(14) . 2_655 ?
C30 C31 C26 122.94(7) . 2_655 ?
C30 C31 C26 122.95(7) . . ?
C33 C32 N3 119.34(10) . . ?
C37 C32 N3 119.57(10) . . ?
C37 C32 C33 121.07(10) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.82(12) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.46(12) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.26(11) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.94(12) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.45(12) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C43 115.38(11) . . ?
C39 C38 B1 122.02(11) . . ?
C43 C38 B1 122.11(11) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.59(12) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.29(13) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.95(12) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.17(12) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.63(12) . . ?
C42 C43 H43 118.7 . . ?
C45 C44 B1 124.40(12) . . ?
C49 C44 C45 114.98(13) . . ?
C49 C44 B1 120.47(11) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.55(15) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.35(15) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 118.97(15) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.02(16) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 118.5 . . ?
C48 C49 C44 123.10(14) . . ?
C48 C49 H49 118.5 . . ?
C51 C50 C55 115.03(11) . . ?
C51 C50 B1 122.87(10) . . ?
C55 C50 B1 121.77(11) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.75(11) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.66(12) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.43(12) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.38(12) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 118.6 . . ?
C54 C55 C50 122.75(12) . . ?
C54 C55 H55 118.6 . . ?
C57 C56 B1 120.53(11) . . ?
C61 C56 C57 114.89(12) . . ?
C61 C56 B1 124.34(11) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 122.97(14) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.30(14) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.80(14) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.55(14) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 118.8 . . ?
C60 C61 C56 122.45(13) . . ?
C60 C61 H61 118.8 . . ?
C38 B1 C44 111.51(10) . . ?
C38 B1 C50 112.65(10) . . ?
C38 B1 C56 103.11(10) . . ?
C50 B1 C44 104.24(10) . . ?
C50 B1 C56 113.27(9) . . ?
C56 B1 C44 112.33(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.66(13) . . . . ?
Fe1 N1 C1 C11 179.84(11) . . . . ?
Fe1 N1 C13 C14 -85.79(13) . . . . ?
Fe1 N1 C13 C18 98.09(14) . . . . ?
Fe1 N2 C2 C1 6.90(12) . . . . ?
Fe1 N2 C2 C3 -176.96(12) . . . . ?
Fe1 N2 C19 C20 -70.81(13) . . . . ?
Fe1 N2 C19 C24 109.51(12) . . . . ?
Fe1 N3 C25 C25 -2.39(15) . . . 2_655 ?
Fe1 N3 C25 C26 176.80(11) . . . . ?
Fe1 N3 C32 C33 110.46(11) . . . . ?
Fe1 N3 C32 C37 -71.30(14) . . . . ?
N1 C1 C2 N2 -3.61(15) . . . . ?
N1 C1 C2 C3 179.12(10) . . . . ?
N1 C1 C11 C10 0.9(2) . . . . ?
N1 C1 C11 C12 179.51(13) . . . . ?
N1 C13 C14 C15 -174.40(12) . . . . ?
N1 C13 C18 C17 175.36(12) . . . . ?
N2 C2 C3 C4 5.0(3) . . . . ?
N2 C2 C3 C12 -174.12(13) . . . . ?
N2 C19 C20 C21 -179.53(11) . . . . ?
N2 C19 C24 C23 178.89(12) . . . . ?
N3 C25 C26 C27 -4.0(2) . . . . ?
N3 C25 C26 C31 177.27(12) . . . . ?
N3 C32 C33 C34 177.62(11) . . . . ?
N3 C32 C37 C36 -178.09(12) . . . . ?
C1 N1 C13 C14 91.21(14) . . . . ?
C1 N1 C13 C18 -84.91(14) . . . . ?
C1 C2 C3 C4 -178.65(14) . . . . ?
C1 C2 C3 C12 2.20(12) . . . . ?
C1 C11 C12 C3 0.53(14) . . . . ?
C1 C11 C12 C7 -178.90(11) . . . . ?
C2 N2 C19 C20 113.36(13) . . . . ?
C2 N2 C19 C24 -66.33(15) . . . . ?
C2 C1 C11 C10 -177.68(13) . . . . ?
C2 C1 C11 C12 0.92(12) . . . . ?
C2 C3 C4 C5 -178.42(13) . . . . ?
C2 C3 C12 C7 177.67(11) . . . . ?
C2 C3 C12 C11 -1.75(14) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C3 C12 C7 -1.65(19) . . . . ?
C4 C3 C12 C11 178.93(11) . . . . ?
C4 C5 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 C8 179.35(13) . . . . ?
C5 C6 C7 C12 -0.39(19) . . . . ?
C6 C7 C8 C9 178.89(13) . . . . ?
C6 C7 C12 C3 1.49(18) . . . . ?
C6 C7 C12 C11 -179.13(11) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C8 C7 C12 C3 -178.27(11) . . . . ?
C8 C7 C12 C11 1.10(18) . . . . ?
C8 C9 C10 C11 0.52(19) . . . . ?
C9 C10 C11 C1 177.65(13) . . . . ?
C9 C10 C11 C12 -0.80(18) . . . . ?
C10 C11 C12 C3 179.40(11) . . . . ?
C10 C11 C12 C7 -0.03(18) . . . . ?
C11 C1 C2 N2 175.28(10) . . . . ?
C11 C1 C2 C3 -1.98(12) . . . . ?
C12 C3 C4 C5 0.64(19) . . . . ?
C12 C7 C8 C9 -1.37(19) . . . . ?
C13 N1 C1 C2 -179.16(10) . . . . ?
C13 N1 C1 C11 2.34(19) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C13 C18 C17 -0.7(2) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 C13 -1.1(2) . . . . ?
C18 C13 C14 C15 1.7(2) . . . . ?
C19 N2 C2 C1 -176.71(9) . . . . ?
C19 N2 C2 C3 -0.6(2) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C22 C23 C24 C19 0.9(2) . . . . ?
C24 C19 C20 C21 0.16(19) . . . . ?
C25 N3 C32 C33 -70.62(14) . . . . ?
C25 N3 C32 C37 107.62(13) . . . . ?
C25 C25 C26 C27 175.24(13) 2_655 . . . ?
C25 C25 C26 C31 -3.50(13) 2_655 . . . ?
C25 C26 C27 C28 -179.06(13) . . . . ?
C25 C26 C31 C26 1.35(5) . . . 2_655 ?
C25 C26 C31 C30 -178.65(5) . . . . ?
C26 C27 C28 C29 -1.3(2) . . . . ?
C27 C26 C31 C26 -177.63(12) . . . 2_655 ?
C27 C26 C31 C30 2.37(12) . . . . ?
C27 C28 C29 C30 1.3(2) . . . . ?
C28 C29 C30 C29 -179.43(18) . . . 2_655 ?
C28 C29 C30 C31 0.58(18) . . . . ?
C29 C30 C31 C26 -2.38(9) 2_655 . . 2_655 ?
C29 C30 C31 C26 177.62(9) 2_655 . . . ?
C29 C30 C31 C26 177.61(9) . . . 2_655 ?
C29 C30 C31 C26 -2.39(9) . . . . ?
C31 C26 C27 C28 -0.46(17) . . . . ?
C32 N3 C25 C25 178.53(11) . . . 2_655 ?
C32 N3 C25 C26 -2.28(19) . . . . ?
C32 C33 C34 C35 0.82(19) . . . . ?
C33 C32 C37 C36 0.12(19) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C37 0.1(2) . . . . ?
C35 C36 C37 C32 0.1(2) . . . . ?
C37 C32 C33 C34 -0.59(18) . . . . ?
C38 C39 C40 C41 0.2(2) . . . . ?
C39 C38 C43 C42 0.27(19) . . . . ?
C39 C38 B1 C44 -156.71(11) . . . . ?
C39 C38 B1 C50 -39.91(15) . . . . ?
C39 C38 B1 C56 82.55(14) . . . . ?
C39 C40 C41 C42 0.3(2) . . . . ?
C40 C41 C42 C43 -0.5(2) . . . . ?
C41 C42 C43 C38 0.2(2) . . . . ?
C43 C38 C39 C40 -0.49(19) . . . . ?
C43 C38 B1 C44 31.67(16) . . . . ?
C43 C38 B1 C50 148.47(11) . . . . ?
C43 C38 B1 C56 -89.07(13) . . . . ?
C44 C45 C46 C47 0.2(2) . . . . ?
C45 C44 C49 C48 2.1(2) . . . . ?
C45 C44 B1 C38 -138.66(12) . . . . ?
C45 C44 B1 C50 99.54(14) . . . . ?
C45 C44 B1 C56 -23.48(16) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C47 C48 C49 C44 -1.1(3) . . . . ?
C49 C44 C45 C46 -1.6(2) . . . . ?
C49 C44 B1 C38 46.17(16) . . . . ?
C49 C44 B1 C50 -75.63(13) . . . . ?
C49 C44 B1 C56 161.35(11) . . . . ?
C50 C51 C52 C53 0.1(2) . . . . ?
C51 C50 C55 C54 -0.06(18) . . . . ?
C51 C50 B1 C38 -31.22(15) . . . . ?
C51 C50 B1 C44 89.83(13) . . . . ?
C51 C50 B1 C56 -147.77(11) . . . . ?
C51 C52 C53 C54 0.11(19) . . . . ?
C52 C53 C54 C55 -0.3(2) . . . . ?
C53 C54 C55 C50 0.3(2) . . . . ?
C55 C50 C51 C52 -0.17(18) . . . . ?
C55 C50 B1 C38 155.64(11) . . . . ?
C55 C50 B1 C44 -83.32(13) . . . . ?
C55 C50 B1 C56 39.09(16) . . . . ?
C56 C57 C58 C59 -0.2(3) . . . . ?
C57 C56 C61 C60 2.10(19) . . . . ?
C57 C56 B1 C38 77.16(14) . . . . ?
C57 C56 B1 C44 -43.02(15) . . . . ?
C57 C56 B1 C50 -160.80(12) . . . . ?
C57 C58 C59 C60 1.3(3) . . . . ?
C58 C59 C60 C61 -0.7(2) . . . . ?
C59 C60 C61 C56 -1.1(2) . . . . ?
C61 C56 C57 C58 -1.5(2) . . . . ?
C61 C56 B1 C38 -96.93(13) . . . . ?
C61 C56 B1 C44 142.90(12) . . . . ?
C61 C56 B1 C50 25.12(16) . . . . ?
B1 C38 C39 C40 -172.63(12) . . . . ?
B1 C38 C43 C42 172.41(12) . . . . ?
B1 C44 C45 C46 -177.04(13) . . . . ?
B1 C44 C49 C48 177.70(14) . . . . ?
B1 C50 C51 C52 -173.74(11) . . . . ?
B1 C50 C55 C54 173.59(12) . . . . ?
B1 C56 C57 C58 -176.10(14) . . . . ?
B1 C56 C61 C60 176.48(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.000 508.0 120.7 '2 C6H14O'
2 0.250 0.750 0.500 508.0 120.7 '2 C6H14O'
3 0.750 0.250 0.500 508.0 120.7 '2 C6H14O'
4 0.750 0.750 0.000 508.0 120.7 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj4-037-mecn-ipr2o-200k
_database_code_depnum_ccdc_archive 'CCDC 2393560'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.380(6)
_cell_length_b                   13.440(3)
_cell_length_c                   30.330(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.99(3)
_cell_angle_gamma                90
_cell_volume                     10197(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    200.0(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            132654
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      200.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11114
_reflns_number_total             12486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00100(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.107
_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)+(0.0591P)²+3.3507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.064) H5(0.07) H6(0.069) H8(0.068) H9(0.068) H10(0.06)
 H14(0.067) H15(0.088) H16(0.095) H17(0.088) H18(0.071) H20(0.058) H21(0.07)
 H22(0.076) H23(0.073) H24(0.062) H27(0.065) H28(0.079) H29(0.085) H33(0.058)
 H34(0.067) H35(0.073) H36(0.071) H37(0.059) H39(0.065) H40(0.072) H41(0.074)
 H42(0.075) H43(0.068) H45(0.076) H46(0.095) H47(0.1) H48(0.097) H49(0.079)
 H51(0.064) H52(0.069) H53(0.069) H54(0.07) H55(0.063) H57(0.075) H58(0.088)
 H59(0.084) H60(0.074) H61(0.063)
 Fixed X: Fe1(0.5) H4(0.700911) H5(0.752769) H6(0.714274) H8(0.625281)
 H9(0.533596) H10(0.484558) H14(0.440871) H15(0.367629) H16(0.326648)
 H17(0.356032) H18(0.430522) H20(0.600398) H21(0.673901) H22(0.739208)
 H23(0.730811) H24(0.65685) H27(0.518727) H28(0.515883) H29(0.506099) C30(0.5)
 C31(0.5) H33(0.602072) H34(0.621665) H35(0.557767) H36(0.473166) H37(0.452338)
 H39(0.950117) H40(1.042952) H41(1.091413) H42(1.045388) H43(0.952805)
 H45(0.793676) H46(0.757468) H47(0.789741) H48(0.857605) H49(0.892931)
 H51(0.901824) H52(0.85695) H53(0.772125) H54(0.733114) H55(0.77826)
 H57(0.88094) H58(0.87288) H59(0.851261) H60(0.839832) H61(0.849109)
 Fixed Y: H4(0.773976) H5(0.871862) H6(0.982163) H8(1.062181) H9(1.073779)
 H10(0.977962) H14(0.956331) H15(1.045252) H16(0.994497) H17(0.852547)
 H18(0.764635) H20(0.527857) H21(0.435905) H22(0.511826) H23(0.67783)
 H24(0.770605) H27(0.385725) H28(0.210505) H29(0.118082) H33(0.54041)
 H34(0.537869) H35(0.587885) H36(0.638013) H37(0.638755) H39(0.628148)
 H40(0.629174) H41(0.735907) H42(0.841623) H43(0.83913) H45(0.877374)
 H46(0.92167) H47(0.850934) H48(0.732848) H49(0.687145) H51(0.543254)
 H52(0.393419) H53(0.387175) H54(0.534864) H55(0.684558) H57(0.945586)
 H58(1.062312) H59(1.013692) H60(0.844874) H61(0.727317)
 Fixed Z: Fe1(0.25) H4(0.374353) H5(0.441836) H6(0.476087) H8(0.474382)
 H9(0.435711) H10(0.366709) H14(0.240316) H15(0.2416) H16(0.29114)
 H17(0.338138) H18(0.339156) H20(0.320341) H21(0.322663) H22(0.303216)
 H23(0.280184) H24(0.276549) H27(0.151687) H28(0.149222) H29(0.20877) C30(0.25)
 C31(0.25) H33(0.206929) H34(0.138588) H35(0.063991) H36(0.056299)
 H37(0.124003) H39(0.506426) H40(0.542844) H41(0.514907) H42(0.449986)
 H43(0.413395) H45(0.378931) H46(0.298021) H47(0.244868) H48(0.273719)
 H49(0.354176) H51(0.424578) H52(0.414738) H53(0.415981) H54(0.426544)
 H55(0.436705) H57(0.439745) H58(0.492107) H59(0.555855) H60(0.566866)
 H61(0.515021)
;
_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 0.500000 0.69961(2) 0.250000 0.03827(7) Uani 1 2 d S T P . .
N1 N 0.49049(4) 0.80434(7) 0.29246(4) 0.0414(2) Uani 1 1 d . . . . .
N2 N 0.57654(4) 0.71350(7) 0.29738(4) 0.0410(2) Uani 1 1 d . . . . .
N3 N 0.51202(4) 0.58710(7) 0.21276(3) 0.03955(19) Uani 1 1 d . . . . .
C1 C 0.53485(5) 0.83428(8) 0.32608(4) 0.0420(2) Uani 1 1 d . . . . .
C2 C 0.58416(5) 0.78494(9) 0.32818(4) 0.0420(2) Uani 1 1 d . . . . .
C3 C 0.62947(5) 0.83059(9) 0.36806(4) 0.0458(2) Uani 1 1 d . . . . .
C4 C 0.68420(5) 0.81977(11) 0.38770(5) 0.0530(3) Uani 1 1 d . . . . .
H4 H 0.700911 0.773976 0.374353 0.064 Uiso 1 1 calc R U . . .
C5 C 0.71496(6) 0.87855(11) 0.42826(5) 0.0581(3) Uani 1 1 d . . . . .
H5 H 0.752769 0.871862 0.441836 0.070 Uiso 1 1 calc R U . . .
C6 C 0.69214(6) 0.94475(11) 0.44865(5) 0.0576(3) Uani 1 1 d . . . . .
H6 H 0.714274 0.982163 0.476087 0.069 Uiso 1 1 calc R U . . .
C7 C 0.63608(6) 0.95811(10) 0.42936(5) 0.0516(3) Uani 1 1 d . . . . .
C8 C 0.60681(6) 1.02275(10) 0.44654(5) 0.0569(3) Uani 1 1 d . . . . .
H8 H 0.625281 1.062181 0.474382 0.068 Uiso 1 1 calc R U . . .
C9 C 0.55202(6) 1.02926(10) 0.42348(5) 0.0569(3) Uani 1 1 d . . . . .
H9 H 0.533596 1.073779 0.435711 0.068 Uiso 1 1 calc R U . . .
C10 C 0.52235(6) 0.97201(9) 0.38229(5) 0.0504(3) Uani 1 1 d . . . . .
H10 H 0.484558 0.977962 0.366709 0.060 Uiso 1 1 calc R U . . .
C11 C 0.54969(5) 0.90703(9) 0.36521(4) 0.0455(2) Uani 1 1 d . . . . .
C12 C 0.60612(5) 0.90072(9) 0.38878(4) 0.0468(3) Uani 1 1 d . . . . .
C13 C 0.44261(5) 0.85371(9) 0.29008(5) 0.0465(3) Uani 1 1 d . . . . .
C14 C 0.42412(6) 0.93572(10) 0.26075(5) 0.0558(3) Uani 1 1 d . . . . .
H14 H 0.440871 0.956331 0.240316 0.067 Uiso 1 1 calc R U . . .
C15 C 0.38046(7) 0.98815(13) 0.26144(7) 0.0736(4) Uani 1 1 d . . . . .
H15 H 0.367629 1.045252 0.241600 0.088 Uiso 1 1 calc R U . . .
C16 C 0.35601(7) 0.95783(15) 0.29049(8) 0.0795(5) Uani 1 1 d . . . . .
H16 H 0.326648 0.994497 0.291140 0.095 Uiso 1 1 calc R U . . .
C17 C 0.37385(7) 0.87437(14) 0.31876(7) 0.0734(5) Uani 1 1 d . . . . .
H17 H 0.356032 0.852547 0.338138 0.088 Uiso 1 1 calc R U . . .
C18 C 0.41779(6) 0.82163(11) 0.31922(6) 0.0588(3) Uani 1 1 d . . . . .
H18 H 0.430522 0.764635 0.339156 0.071 Uiso 1 1 calc R U . . .
C19 C 0.62198(5) 0.65764(9) 0.29840(4) 0.0434(2) Uani 1 1 d . . . . .
C20 C 0.62683(5) 0.55837(10) 0.31207(5) 0.0486(3) Uani 1 1 d . . . . .
H20 H 0.600398 0.527857 0.320341 0.058 Uiso 1 1 calc R U . . .
C21 C 0.67047(6) 0.50405(11) 0.31358(6) 0.0587(3) Uani 1 1 d . . . . .
H21 H 0.673901 0.435905 0.322663 0.070 Uiso 1 1 calc R U . . .
C22 C 0.70914(6) 0.54907(12) 0.30185(6) 0.0633(4) Uani 1 1 d . . . . .
H22 H 0.739208 0.511826 0.303216 0.076 Uiso 1 1 calc R U . . .
C23 C 0.70417(6) 0.64751(12) 0.28823(6) 0.0607(3) Uani 1 1 d . . . . .
H23 H 0.730811 0.677830 0.280184 0.073 Uiso 1 1 calc R U . . .
C24 C 0.66043(5) 0.70278(10) 0.28618(5) 0.0516(3) Uani 1 1 d . . . . .
H24 H 0.656850 0.770605 0.276549 0.062 Uiso 1 1 calc R U . . .
C25 C 0.50608(4) 0.50042(9) 0.22841(4) 0.0405(2) Uani 1 1 d . . . . .
C26 C 0.50778(5) 0.39682(9) 0.21419(4) 0.0454(3) Uani 1 1 d . . . . .
C27 C 0.51380(6) 0.34899(10) 0.17633(5) 0.0543(3) Uani 1 1 d . . . . .
H27 H 0.518727 0.385725 0.151687 0.065 Uiso 1 1 calc R U . . .
C28 C 0.51240(7) 0.24406(11) 0.17536(6) 0.0659(4) Uani 1 1 d . . . . .
H28 H 0.515883 0.210505 0.149222 0.079 Uiso 1 1 calc R U . . .
C29 C 0.50622(8) 0.18864(11) 0.21069(7) 0.0708(4) Uani 1 1 d . . . . .
H29 H 0.506099 0.118082 0.208770 0.085 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.23501(14) 0.250000 0.0609(5) Uani 1 2 d S T P . .
C31 C 0.500000 0.33940(13) 0.250000 0.0485(4) Uani 1 2 d S T P . .
C32 C 0.52521(5) 0.58955(8) 0.17139(4) 0.0417(2) Uani 1 1 d . . . . .
C33 C 0.57584(5) 0.55977(10) 0.17633(5) 0.0479(3) Uani 1 1 d . . . . .
H33 H 0.602072 0.540410 0.206929 0.058 Uiso 1 1 calc R U . . .
C34 C 0.58740(6) 0.55883(11) 0.13581(5) 0.0562(3) Uani 1 1 d . . . . .
H34 H 0.621665 0.537869 0.138588 0.067 Uiso 1 1 calc R U . . .
C35 C 0.54938(7) 0.58818(12) 0.09146(5) 0.0612(3) Uani 1 1 d . . . . .
H35 H 0.557767 0.587885 0.063991 0.073 Uiso 1 1 calc R U . . .
C36 C 0.49918(6) 0.61798(11) 0.08687(5) 0.0592(3) Uani 1 1 d . . . . .
H36 H 0.473166 0.638013 0.056299 0.071 Uiso 1 1 calc R U . . .
C37 C 0.48680(5) 0.61860(10) 0.12699(4) 0.0495(3) Uani 1 1 d . . . . .
H37 H 0.452338 0.638755 0.124003 0.059 Uiso 1 1 calc R U . . .
C38 C 0.94007(5) 0.73297(10) 0.45516(5) 0.0486(3) Uani 1 1 d . . . . .
C39 C 0.96908(5) 0.67180(11) 0.49435(5) 0.0544(3) Uani 1 1 d . . . . .
H39 H 0.950117 0.628148 0.506426 0.065 Uiso 1 1 calc R U . . .
C40 C 1.02474(6) 0.67233(12) 0.51642(5) 0.0603(3) Uani 1 1 d . . . . .
H40 H 1.042952 0.629174 0.542844 0.072 Uiso 1 1 calc R U . . .
C41 C 1.05345(6) 0.73530(12) 0.50001(6) 0.0619(4) Uani 1 1 d . . . . .
H41 H 1.091413 0.735907 0.514907 0.074 Uiso 1 1 calc R U . . .
C42 C 1.02615(6) 0.79753(12) 0.46157(6) 0.0621(4) Uani 1 1 d . . . . .
H42 H 1.045388 0.841623 0.449986 0.075 Uiso 1 1 calc R U . . .
C43 C 0.97068(6) 0.79577(11) 0.43982(6) 0.0563(3) Uani 1 1 d . . . . .
H43 H 0.952805 0.839130 0.413395 0.068 Uiso 1 1 calc R U . . .
C44 C 0.84901(5) 0.77850(10) 0.37704(5) 0.0524(3) Uani 1 1 d . . . . .
C45 C 0.80746(6) 0.84754(12) 0.35797(6) 0.0632(4) Uani 1 1 d . . . . .
H45 H 0.793676 0.877374 0.378931 0.076 Uiso 1 1 calc R U . . .
C46 C 0.78556(7) 0.87418(14) 0.30947(7) 0.0791(5) Uani 1 1 d . . . . .
H46 H 0.757468 0.921670 0.298021 0.095 Uiso 1 1 calc R U . . .
C47 C 0.80432(8) 0.83216(16) 0.27792(7) 0.0834(5) Uani 1 1 d . . . . .
H47 H 0.789741 0.850934 0.244868 0.100 Uiso 1 1 calc R U . . .
C48 C 0.84438(8) 0.76285(17) 0.29504(6) 0.0805(5) Uani 1 1 d . . . . .
H48 H 0.857605 0.732848 0.273719 0.097 Uiso 1 1 calc R U . . .
C49 C 0.86568(6) 0.73635(14) 0.34341(6) 0.0655(4) Uani 1 1 d . . . . .
H49 H 0.892931 0.687145 0.354176 0.079 Uiso 1 1 calc R U . . .
C50 C 0.84591(5) 0.63281(10) 0.43197(4) 0.0475(3) Uani 1 1 d . . . . .
C51 C 0.86740(5) 0.54281(10) 0.42517(5) 0.0535(3) Uani 1 1 d . . . . .
H51 H 0.901824 0.543254 0.424578 0.064 Uiso 1 1 calc R U . . .
C52 C 0.84066(6) 0.45272(11) 0.41925(5) 0.0571(3) Uani 1 1 d . . . . .
H52 H 0.856950 0.393419 0.414738 0.069 Uiso 1 1 calc R U . . .
C53 C 0.79049(6) 0.44871(11) 0.41987(5) 0.0577(3) Uani 1 1 d . . . . .
H53 H 0.772125 0.387175 0.415981 0.069 Uiso 1 1 calc R U . . .
C54 C 0.76767(6) 0.53604(11) 0.42625(5) 0.0581(3) Uani 1 1 d . . . . .
H54 H 0.733114 0.534864 0.426544 0.070 Uiso 1 1 calc R U . . .
C55 C 0.79487(5) 0.62564(11) 0.43224(5) 0.0527(3) Uani 1 1 d . . . . .
H55 H 0.778260 0.684558 0.436705 0.063 Uiso 1 1 calc R U . . .
C56 C 0.86472(5) 0.82139(10) 0.46989(5) 0.0498(3) Uani 1 1 d . . . . .
C57 C 0.87222(6) 0.92371(11) 0.46545(6) 0.0627(4) Uani 1 1 d . . . . .
H57 H 0.880940 0.945586 0.439745 0.075 Uiso 1 1 calc R U . . .
C58 C 0.86750(7) 0.99394(12) 0.49672(7) 0.0729(4) Uani 1 1 d . . . . .
H58 H 0.872880 1.062312 0.492107 0.088 Uiso 1 1 calc R U . . .
C59 C 0.85505(7) 0.96551(13) 0.53454(7) 0.0698(4) Uani 1 1 d . . . . .
H59 H 0.851261 1.013692 0.555855 0.084 Uiso 1 1 calc R U . . .
C60 C 0.84819(6) 0.86582(12) 0.54083(6) 0.0617(3) Uani 1 1 d . . . . .
H60 H 0.839832 0.844874 0.566866 0.074 Uiso 1 1 calc R U . . .
C61 C 0.85341(5) 0.79565(10) 0.50942(5) 0.0526(3) Uani 1 1 d . . . . .
H61 H 0.849109 0.727317 0.515021 0.063 Uiso 1 1 calc R U . . .
B1 B 0.87453(6) 0.74086(11) 0.43355(5) 0.0481(3) 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 1.9952(10) . ?
Fe1 N1 1.9950(10) 2_655 ?
Fe1 N2 2.0105(13) 2_655 ?
Fe1 N2 2.0106(13) . ?
Fe1 N3 1.9932(10) 2_655 ?
Fe1 N3 1.9932(10) . ?
N1 C1 1.2922(16) . ?
N1 C13 1.4446(15) . ?
N2 C2 1.2960(15) . ?
N2 C19 1.4426(15) . ?
N3 C25 1.2929(15) . ?
N3 C32 1.4402(14) . ?
C1 C2 1.4819(16) . ?
C1 C11 1.4621(17) . ?
C2 C3 1.4691(18) . ?
C3 C4 1.3767(18) . ?
C3 C12 1.4207(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(2) . ?
C7 C8 1.417(2) . ?
C7 C12 1.4006(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.4096(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3809(17) . ?
C11 C12 1.4167(18) . ?
C13 C14 1.377(2) . ?
C13 C18 1.3847(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.3875(18) . ?
C19 C24 1.3896(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3851(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3891(19) . ?
C24 H24 0.9500 . ?
C25 C25 1.477(2) 2_655 ?
C25 C26 1.4640(16) . ?
C26 C27 1.3832(17) . ?
C26 C31 1.4173(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.411(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.4155(18) . ?
C30 C31 1.403(3) . ?
C32 C33 1.3913(17) . ?
C32 C37 1.3857(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3882(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3894(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(2) . ?
C38 C43 1.3957(19) . ?
C38 B1 1.6445(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(2) . ?
C44 C49 1.396(2) . ?
C44 B1 1.646(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.3966(19) . ?
C50 C55 1.4040(18) . ?
C50 B1 1.6416(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.3884(19) . ?
C55 H55 0.9500 . ?
C56 C57 1.405(2) . ?
C56 C61 1.3982(19) . ?
C56 B1 1.643(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(2) . ?
C61 H61 0.9500 . ?

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 N1 90.26(6) 2_655 . ?
N1 Fe1 N2 91.38(4) 2_655 . ?
N1 Fe1 N2 81.08(4) . . ?
N1 Fe1 N2 91.38(4) . 2_655 ?
N1 Fe1 N2 81.07(4) 2_655 2_655 ?
N2 Fe1 N2 169.34(6) 2_655 . ?
N3 Fe1 N1 174.87(4) 2_655 2_655 ?
N3 Fe1 N1 174.87(4) . . ?
N3 Fe1 N1 94.27(4) 2_655 . ?
N3 Fe1 N1 94.27(4) . 2_655 ?
N3 Fe1 N2 91.71(4) . 2_655 ?
N3 Fe1 N2 91.71(4) 2_655 . ?
N3 Fe1 N2 96.38(4) . . ?
N3 Fe1 N2 96.38(4) 2_655 2_655 ?
N3 Fe1 N3 81.31(6) . 2_655 ?
C1 N1 Fe1 113.66(8) . . ?
C1 N1 C13 116.05(10) . . ?
C13 N1 Fe1 130.23(8) . . ?
C2 N2 Fe1 113.54(8) . . ?
C2 N2 C19 119.05(10) . . ?
C19 N2 Fe1 127.31(8) . . ?
C25 N3 Fe1 113.65(7) . . ?
C25 N3 C32 117.00(9) . . ?
C32 N3 Fe1 129.34(7) . . ?
N1 C1 C2 116.25(10) . . ?
N1 C1 C11 135.27(11) . . ?
C11 C1 C2 108.47(10) . . ?
N2 C2 C1 115.07(10) . . ?
N2 C2 C3 137.51(11) . . ?
C3 C2 C1 107.34(10) . . ?
C4 C3 C2 135.90(12) . . ?
C4 C3 C12 119.03(12) . . ?
C12 C3 C2 105.06(10) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.37(13) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.35(13) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.86(13) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 127.35(13) . . ?
C12 C7 C6 116.28(13) . . ?
C12 C7 C8 116.37(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(13) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.14(13) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.20(13) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C1 135.52(12) . . ?
C10 C11 C12 119.67(12) . . ?
C12 C11 C1 104.80(11) . . ?
C7 C12 C3 123.09(12) . . ?
C7 C12 C11 122.63(12) . . ?
C11 C12 C3 114.28(11) . . ?
C14 C13 N1 119.20(11) . . ?
C14 C13 C18 120.97(12) . . ?
C18 C13 N1 119.73(12) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.13(15) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.40(17) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.13(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.53(16) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.80(16) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 N2 118.93(11) . . ?
C20 C19 C24 120.58(11) . . ?
C24 C19 N2 120.49(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.55(13) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.02(14) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.29(13) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.38(14) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.17(13) . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C25 115.65(6) . 2_655 ?
N3 C25 C26 136.47(10) . . ?
C26 C25 C25 107.87(6) . 2_655 ?
C27 C26 C25 135.67(11) . . ?
C27 C26 C31 119.28(12) . . ?
C31 C26 C25 105.04(11) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.06(13) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.54(13) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.96(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C29 127.75(19) 2_655 . ?
C31 C30 C29 116.13(10) . 2_655 ?
C31 C30 C29 116.12(10) . . ?
C26 C31 C26 114.02(16) . 2_655 ?
C30 C31 C26 122.99(8) . 2_655 ?
C30 C31 C26 122.99(8) . . ?
C33 C32 N3 119.43(11) . . ?
C37 C32 N3 119.55(10) . . ?
C37 C32 C33 120.98(11) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.89(12) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.44(13) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.32(12) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.99(13) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.37(12) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 B1 121.85(12) . . ?
C43 C38 C39 115.39(12) . . ?
C43 C38 B1 122.28(12) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.55(14) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.19(15) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 118.95(13) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.17(14) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.76(14) . . ?
C42 C43 H43 118.6 . . ?
C45 C44 B1 124.35(13) . . ?
C49 C44 C45 114.83(14) . . ?
C49 C44 B1 120.66(13) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.46(17) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.46(17) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.84(16) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.20(19) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.4 . . ?
C48 C49 C44 123.16(17) . . ?
C48 C49 H49 118.4 . . ?
C51 C50 C55 114.93(12) . . ?
C51 C50 B1 123.08(11) . . ?
C55 C50 B1 121.66(12) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.87(13) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.46(14) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.54(13) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.45(13) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 118.6 . . ?
C54 C55 C50 122.75(13) . . ?
C54 C55 H55 118.6 . . ?
C57 C56 B1 120.68(12) . . ?
C61 C56 C57 114.61(13) . . ?
C61 C56 B1 124.47(12) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 123.02(15) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.44(15) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.63(15) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.54(15) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 118.6 . . ?
C60 C61 C56 122.73(13) . . ?
C60 C61 H61 118.6 . . ?
C38 B1 C44 111.54(11) . . ?
C50 B1 C38 112.65(11) . . ?
C50 B1 C44 104.24(11) . . ?
C50 B1 C56 113.34(10) . . ?
C56 B1 C38 102.99(10) . . ?
C56 B1 C44 112.35(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.53(13) . . . . ?
Fe1 N1 C1 C11 179.83(11) . . . . ?
Fe1 N1 C13 C14 -85.08(14) . . . . ?
Fe1 N1 C13 C18 98.56(14) . . . . ?
Fe1 N2 C2 C1 6.57(13) . . . . ?
Fe1 N2 C2 C3 -177.22(12) . . . . ?
Fe1 N2 C19 C20 -71.26(14) . . . . ?
Fe1 N2 C19 C24 109.16(12) . . . . ?
Fe1 N3 C25 C25 -2.47(16) . . . 2_655 ?
Fe1 N3 C25 C26 176.95(12) . . . . ?
Fe1 N3 C32 C33 110.20(12) . . . . ?
Fe1 N3 C32 C37 -71.75(14) . . . . ?
N1 C1 C2 N2 -3.47(15) . . . . ?
N1 C1 C2 C3 179.22(10) . . . . ?
N1 C1 C11 C10 0.9(3) . . . . ?
N1 C1 C11 C12 179.51(13) . . . . ?
N1 C13 C14 C15 -174.84(13) . . . . ?
N1 C13 C18 C17 175.70(13) . . . . ?
N2 C2 C3 C4 5.0(3) . . . . ?
N2 C2 C3 C12 -174.37(14) . . . . ?
N2 C19 C20 C21 -179.49(12) . . . . ?
N2 C19 C24 C23 179.00(12) . . . . ?
N3 C25 C26 C27 -4.2(3) . . . . ?
N3 C25 C26 C31 177.22(12) . . . . ?
N3 C32 C33 C34 177.55(12) . . . . ?
N3 C32 C37 C36 -178.06(12) . . . . ?
C1 N1 C13 C14 91.97(14) . . . . ?
C1 N1 C13 C18 -84.38(15) . . . . ?
C1 C2 C3 C4 -178.65(14) . . . . ?
C1 C2 C3 C12 2.03(13) . . . . ?
C1 C11 C12 C3 0.55(14) . . . . ?
C1 C11 C12 C7 -178.77(11) . . . . ?
C2 N2 C19 C20 112.62(13) . . . . ?
C2 N2 C19 C24 -66.95(16) . . . . ?
C2 C1 C11 C10 -177.83(14) . . . . ?
C2 C1 C11 C12 0.80(13) . . . . ?
C2 C3 C4 C5 -178.54(14) . . . . ?
C2 C3 C12 C7 177.67(11) . . . . ?
C2 C3 C12 C11 -1.65(14) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C3 C12 C7 -1.79(19) . . . . ?
C4 C3 C12 C11 178.90(12) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C8 179.52(14) . . . . ?
C5 C6 C7 C12 -0.3(2) . . . . ?
C6 C7 C8 C9 178.87(14) . . . . ?
C6 C7 C12 C3 1.55(19) . . . . ?
C6 C7 C12 C11 -179.20(12) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C8 C7 C12 C3 -178.28(12) . . . . ?
C8 C7 C12 C11 0.98(19) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C1 177.58(13) . . . . ?
C9 C10 C11 C12 -0.88(19) . . . . ?
C10 C11 C12 C3 179.44(11) . . . . ?
C10 C11 C12 C7 0.12(19) . . . . ?
C11 C1 C2 N2 175.52(10) . . . . ?
C11 C1 C2 C3 -1.79(13) . . . . ?
C12 C3 C4 C5 0.71(19) . . . . ?
C12 C7 C8 C9 -1.3(2) . . . . ?
C13 N1 C1 C2 -179.07(10) . . . . ?
C13 N1 C1 C11 2.3(2) . . . . ?
C13 C14 C15 C16 -0.7(2) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 C13 -1.1(2) . . . . ?
C18 C13 C14 C15 1.5(2) . . . . ?
C19 N2 C2 C1 -176.80(10) . . . . ?
C19 N2 C2 C3 -0.6(2) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C20 C19 C24 C23 -0.6(2) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C19 0.5(2) . . . . ?
C24 C19 C20 C21 0.09(19) . . . . ?
C25 N3 C32 C33 -70.97(15) . . . . ?
C25 N3 C32 C37 107.08(13) . . . . ?
C25 C25 C26 C27 175.30(15) 2_655 . . . ?
C25 C25 C26 C31 -3.33(14) 2_655 . . . ?
C25 C26 C27 C28 -179.07(15) . . . . ?
C25 C26 C31 C26 1.29(6) . . . 2_655 ?
C25 C26 C31 C30 -178.71(6) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C26 C31 C26 -177.61(14) . . . 2_655 ?
C27 C26 C31 C30 2.39(14) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 C29 -179.3(2) . . . 2_655 ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C26 177.61(11) . . . 2_655 ?
C29 C30 C31 C26 177.61(11) 2_655 . . . ?
C29 C30 C31 C26 -2.39(11) . . . . ?
C29 C30 C31 C26 -2.39(11) 2_655 . . 2_655 ?
C31 C26 C27 C28 -0.59(19) . . . . ?
C32 N3 C25 C25 178.52(12) . . . 2_655 ?
C32 N3 C25 C26 -2.1(2) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C32 C37 C36 0.0(2) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C37 0.1(2) . . . . ?
C35 C36 C37 C32 0.2(2) . . . . ?
C37 C32 C33 C34 -0.47(19) . . . . ?
C38 C39 C40 C41 0.5(2) . . . . ?
C39 C38 C43 C42 0.4(2) . . . . ?
C39 C38 B1 C44 -156.95(13) . . . . ?
C39 C38 B1 C50 -40.13(17) . . . . ?
C39 C38 B1 C56 82.34(15) . . . . ?
C39 C40 C41 C42 0.1(2) . . . . ?
C40 C41 C42 C43 -0.4(2) . . . . ?
C41 C42 C43 C38 0.2(2) . . . . ?
C43 C38 C39 C40 -0.7(2) . . . . ?
C43 C38 B1 C44 31.45(18) . . . . ?
C43 C38 B1 C50 148.28(13) . . . . ?
C43 C38 B1 C56 -89.25(15) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C45 C44 C49 C48 2.2(2) . . . . ?
C45 C44 B1 C38 -138.26(14) . . . . ?
C45 C44 B1 C50 99.92(15) . . . . ?
C45 C44 B1 C56 -23.19(18) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C47 C48 C49 C44 -1.2(3) . . . . ?
C49 C44 C45 C46 -1.8(2) . . . . ?
C49 C44 B1 C38 46.55(18) . . . . ?
C49 C44 B1 C50 -75.28(15) . . . . ?
C49 C44 B1 C56 161.61(13) . . . . ?
C50 C51 C52 C53 0.0(2) . . . . ?
C51 C50 C55 C54 0.0(2) . . . . ?
C51 C50 B1 C38 -30.80(17) . . . . ?
C51 C50 B1 C44 90.29(15) . . . . ?
C51 C50 B1 C56 -147.24(13) . . . . ?
C51 C52 C53 C54 0.3(2) . . . . ?
C52 C53 C54 C55 -0.4(2) . . . . ?
C53 C54 C55 C50 0.3(2) . . . . ?
C55 C50 C51 C52 -0.2(2) . . . . ?
C55 C50 B1 C38 156.15(12) . . . . ?
C55 C50 B1 C44 -82.76(15) . . . . ?
C55 C50 B1 C56 39.71(17) . . . . ?
C56 C57 C58 C59 0.2(3) . . . . ?
C57 C56 C61 C60 2.1(2) . . . . ?
C57 C56 B1 C38 76.77(15) . . . . ?
C57 C56 B1 C44 -43.37(17) . . . . ?
C57 C56 B1 C50 -161.22(13) . . . . ?
C57 C58 C59 C60 0.9(3) . . . . ?
C58 C59 C60 C61 -0.4(3) . . . . ?
C59 C60 C61 C56 -1.2(2) . . . . ?
C61 C56 C57 C58 -1.6(2) . . . . ?
C61 C56 B1 C38 -97.26(14) . . . . ?
C61 C56 B1 C44 142.59(13) . . . . ?
C61 C56 B1 C50 24.75(17) . . . . ?
B1 C38 C39 C40 -172.81(13) . . . . ?
B1 C38 C43 C42 172.46(13) . . . . ?
B1 C44 C45 C46 -177.23(14) . . . . ?
B1 C44 C49 C48 177.88(16) . . . . ?
B1 C50 C51 C52 -173.66(13) . . . . ?
B1 C50 C55 C54 173.62(13) . . . . ?
B1 C56 C57 C58 -176.20(15) . . . . ?
B1 C56 C61 C60 176.45(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 1.000 521.3 133.5 '2 C6H14O'
2 0.250 0.750 0.500 521.3 133.5 '2 C6H14O'
3 0.750 0.250 0.500 521.3 133.5 '2 C6H14O'
4 0.750 0.750 1.000 521.3 133.5 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj3-037-mecn-ipr2o-250k
_database_code_depnum_ccdc_archive 'CCDC 2393559'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.440(6)
_cell_length_b                   13.470(3)
_cell_length_c                   30.390(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.83(3)
_cell_angle_gamma                90
_cell_volume                     10275(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3484
_cell_measurement_temperature    250.0(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            134435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.340
_diffrn_reflns_theta_min         1.465
_diffrn_ambient_temperature      250.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11099
_reflns_number_total             12544
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.077
_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)+(0.0646P)²+2.8475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.07) H5(0.077) H6(0.077) H8(0.077) H9(0.077) H10(0.067)
 H14(0.073) H15(0.1) H16(0.11) H17(0.101) H18(0.078) H20(0.064) H21(0.08)
 H22(0.086) H23(0.081) H24(0.068) H27(0.074) H28(0.09) H29(0.096) H33(0.063)
 H34(0.076) H35(0.083) H36(0.079) H37(0.064) H39(0.073) H40(0.083) H41(0.085)
 H42(0.086) H43(0.076) H45(0.086) H46(0.11) H47(0.115) H48(0.111) H49(0.09)
 H51(0.072) H52(0.078) H53(0.079) H54(0.078) H55(0.07) H57(0.083) H58(0.098)
 H59(0.094) H60(0.082) H61(0.069)
 Fixed X: Fe1(0.5) H4(0.70001) H5(0.751361) H6(0.713273) H8(0.624676)
 H9(0.53379) H10(0.485129) H14(0.441112) H15(0.368066) H16(0.327146)
 H17(0.356489) H18(0.430526) H20(0.600542) H21(0.67363) H22(0.738021)
 H23(0.72986) H24(0.656218) H27(0.518888) H28(0.516411) H29(0.506314) C30(0.5)
 C31(0.5) H33(0.601643) H34(0.621183) H35(0.557601) H36(0.473767) H37(0.452928)
 H39(0.950303) H40(1.042241) H41(1.090392) H42(1.045165) H43(0.953283)
 H45(0.794267) H46(0.758463) H47(0.790654) H48(0.857466) H49(0.892604)
 H51(0.901604) H52(0.85709) H53(0.772786) H54(0.73406) H55(0.778864)
 H57(0.881184) H58(0.873446) H59(0.85139) H60(0.83985) H61(0.849046)
 Fixed Y: H4(0.773354) H5(0.870032) H6(0.979467) H8(1.060446) H9(1.073252)
 H10(0.978276) H14(0.9566) H15(1.044214) H16(0.994896) H17(0.854931)
 H18(0.767757) H20(0.529665) H21(0.438542) H22(0.513319) H23(0.677812)
 H24(0.769999) H27(0.387326) H28(0.213325) H29(0.1215) H33(0.542696)
 H34(0.540286) H35(0.589069) H36(0.638129) H37(0.638901) H39(0.629527)
 H40(0.630134) H41(0.735979) H42(0.840763) H43(0.838746) H45(0.876728)
 H46(0.921017) H47(0.851802) H48(0.734135) H49(0.688547) H51(0.544039)
 H52(0.395554) H53(0.389721) H54(0.536301) H55(0.684582) H57(0.945458)
 H58(1.060658) H59(1.012554) H60(0.844901) H61(0.728621)
 Fixed Z: Fe1(0.25) H4(0.374431) H5(0.441391) H6(0.475666) H8(0.473818)
 H9(0.435134) H10(0.366734) H14(0.240502) H15(0.24131) H16(0.290227)
 H17(0.337548) H18(0.339014) H20(0.320443) H21(0.322843) H22(0.302891)
 H23(0.280041) H24(0.276134) H27(0.152318) H28(0.150009) H29(0.209094)
 C30(0.25) C31(0.25) H33(0.206576) H34(0.138701) H35(0.064728) H36(0.057201)
 H37(0.124309) H39(0.506197) H40(0.541885) H41(0.514197) H42(0.450048)
 H43(0.413727) H45(0.379239) H46(0.299021) H47(0.246236) H48(0.274354)
 H49(0.354118) H51(0.424762) H52(0.415269) H53(0.416141) H54(0.42653)
 H55(0.436659) H57(0.440397) H58(0.492615) H59(0.555382) H60(0.566135)
 H61(0.514493)
;
_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 0.500000 0.70076(2) 0.250000 0.04005(7) Uani 1 2 d S T P . .
N1 N 0.49053(4) 0.80552(7) 0.29239(4) 0.0438(2) Uani 1 1 d . . . . .
N2 N 0.57630(4) 0.71433(7) 0.29718(3) 0.0434(2) Uani 1 1 d . . . . .
N3 N 0.51213(3) 0.58835(7) 0.21283(3) 0.04177(19) Uani 1 1 d . . . . .
C1 C 0.53472(5) 0.83489(8) 0.32595(4) 0.0446(2) Uani 1 1 d . . . . .
C2 C 0.58379(4) 0.78528(8) 0.32796(4) 0.0445(2) Uani 1 1 d . . . . .
C3 C 0.62894(5) 0.83024(9) 0.36786(4) 0.0490(2) Uani 1 1 d . . . . .
C4 C 0.68355(5) 0.81877(11) 0.38757(5) 0.0581(3) Uani 1 1 d . . . . .
H4 H 0.700010 0.773354 0.374431 0.070 Uiso 1 1 calc R U . . .
C5 C 0.71410(6) 0.87693(12) 0.42800(5) 0.0645(3) Uani 1 1 d . . . . .
H5 H 0.751361 0.870032 0.441391 0.077 Uiso 1 1 calc R U . . .
C6 C 0.69144(6) 0.94308(11) 0.44843(5) 0.0642(3) Uani 1 1 d . . . . .
H6 H 0.713273 0.979467 0.475666 0.077 Uiso 1 1 calc R U . . .
C7 C 0.63564(6) 0.95731(10) 0.42908(5) 0.0566(3) Uani 1 1 d . . . . .
C8 C 0.60650(6) 1.02187(11) 0.44624(5) 0.0638(3) Uani 1 1 d . . . . .
H8 H 0.624676 1.060446 0.473818 0.077 Uiso 1 1 calc R U . . .
C9 C 0.55193(6) 1.02898(11) 0.42311(5) 0.0639(3) Uani 1 1 d . . . . .
H9 H 0.533790 1.073252 0.435134 0.077 Uiso 1 1 calc R U . . .
C10 C 0.52237(6) 0.97218(10) 0.38207(5) 0.0557(3) Uani 1 1 d . . . . .
H10 H 0.485129 0.978276 0.366734 0.067 Uiso 1 1 calc R U . . .
C11 C 0.54958(5) 0.90725(9) 0.36495(4) 0.0490(2) Uani 1 1 d . . . . .
C12 C 0.60573(5) 0.90029(9) 0.38851(4) 0.0501(3) Uani 1 1 d . . . . .
C13 C 0.44288(5) 0.85485(9) 0.29004(5) 0.0498(3) Uani 1 1 d . . . . .
C14 C 0.42446(6) 0.93628(10) 0.26063(5) 0.0612(3) Uani 1 1 d . . . . .
H14 H 0.441112 0.956600 0.240502 0.073 Uiso 1 1 calc R U . . .
C15 C 0.38076(7) 0.98818(14) 0.26110(7) 0.0837(5) Uani 1 1 d . . . . .
H15 H 0.368066 1.044214 0.241310 0.100 Uiso 1 1 calc R U . . .
C16 C 0.35628(7) 0.95874(16) 0.28985(8) 0.0916(6) Uani 1 1 d . . . . .
H16 H 0.327146 0.994896 0.290227 0.110 Uiso 1 1 calc R U . . .
C17 C 0.37412(7) 0.87612(15) 0.31836(8) 0.0843(5) Uani 1 1 d . . . . .
H17 H 0.356489 0.854931 0.337548 0.101 Uiso 1 1 calc R U . . .
C18 C 0.41797(6) 0.82364(12) 0.31908(6) 0.0647(3) Uani 1 1 d . . . . .
H18 H 0.430526 0.767757 0.339014 0.078 Uiso 1 1 calc R U . . .
C19 C 0.62162(4) 0.65855(9) 0.29830(4) 0.0465(2) Uani 1 1 d . . . . .
C20 C 0.62657(5) 0.55975(10) 0.31214(5) 0.0536(3) Uani 1 1 d . . . . .
H20 H 0.600542 0.529665 0.320443 0.064 Uiso 1 1 calc R U . . .
C21 C 0.67013(6) 0.50569(11) 0.31365(6) 0.0664(4) Uani 1 1 d . . . . .
H21 H 0.673630 0.438542 0.322843 0.080 Uiso 1 1 calc R U . . .
C22 C 0.70843(6) 0.55022(13) 0.30167(6) 0.0719(4) Uani 1 1 d . . . . .
H22 H 0.738021 0.513319 0.302891 0.086 Uiso 1 1 calc R U . . .
C23 C 0.70353(6) 0.64796(13) 0.28801(6) 0.0679(4) Uani 1 1 d . . . . .
H23 H 0.729860 0.677812 0.280041 0.081 Uiso 1 1 calc R U . . .
C24 C 0.65983(5) 0.70319(10) 0.28588(5) 0.0571(3) Uani 1 1 d . . . . .
H24 H 0.656218 0.769999 0.276134 0.068 Uiso 1 1 calc R U . . .
C25 C 0.50611(4) 0.50194(8) 0.22845(4) 0.0433(2) Uani 1 1 d . . . . .
C26 C 0.50786(5) 0.39866(9) 0.21430(4) 0.0500(3) Uani 1 1 d . . . . .
C27 C 0.51401(6) 0.35104(10) 0.17665(5) 0.0613(3) Uani 1 1 d . . . . .
H27 H 0.518888 0.387326 0.152318 0.074 Uiso 1 1 calc R U . . .
C28 C 0.51276(8) 0.24646(11) 0.17573(7) 0.0752(4) Uani 1 1 d . . . . .
H28 H 0.516411 0.213325 0.150009 0.090 Uiso 1 1 calc R U . . .
C29 C 0.50640(8) 0.19116(11) 0.21097(7) 0.0796(5) Uani 1 1 d . . . . .
H29 H 0.506314 0.121500 0.209094 0.096 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.23731(15) 0.250000 0.0676(5) Uani 1 2 d S T P . .
C31 C 0.500000 0.34155(13) 0.250000 0.0538(4) Uani 1 2 d S T P . .
C32 C 0.52528(5) 0.59088(8) 0.17159(4) 0.0443(2) Uani 1 1 d . . . . .
C33 C 0.57575(5) 0.56158(10) 0.17641(5) 0.0523(3) Uani 1 1 d . . . . .
H33 H 0.601643 0.542696 0.206576 0.063 Uiso 1 1 calc R U . . .
C34 C 0.58733(6) 0.56062(12) 0.13602(5) 0.0635(3) Uani 1 1 d . . . . .
H34 H 0.621183 0.540286 0.138701 0.076 Uiso 1 1 calc R U . . .
C35 C 0.54935(7) 0.58941(12) 0.09189(5) 0.0691(4) Uani 1 1 d . . . . .
H35 H 0.557601 0.589069 0.064728 0.083 Uiso 1 1 calc R U . . .
C36 C 0.49942(7) 0.61864(12) 0.08737(5) 0.0660(4) Uani 1 1 d . . . . .
H36 H 0.473767 0.638129 0.057201 0.079 Uiso 1 1 calc R U . . .
C37 C 0.48700(5) 0.61933(10) 0.12727(4) 0.0534(3) Uani 1 1 d . . . . .
H37 H 0.452928 0.638901 0.124309 0.064 Uiso 1 1 calc R U . . .
C38 C 0.94002(5) 0.73339(10) 0.45505(5) 0.0534(3) Uani 1 1 d . . . . .
C39 C 0.96899(6) 0.67247(11) 0.49414(5) 0.0612(3) Uani 1 1 d . . . . .
H39 H 0.950303 0.629527 0.506197 0.073 Uiso 1 1 calc R U . . .
C40 C 1.02431(6) 0.67286(13) 0.51588(6) 0.0691(4) Uani 1 1 d . . . . .
H40 H 1.042241 0.630134 0.541885 0.083 Uiso 1 1 calc R U . . .
C41 C 1.05296(6) 0.73550(13) 0.49953(6) 0.0711(4) Uani 1 1 d . . . . .
H41 H 1.090392 0.735979 0.514197 0.085 Uiso 1 1 calc R U . . .
C42 C 1.02608(6) 0.79733(13) 0.46146(6) 0.0717(4) Uani 1 1 d . . . . .
H42 H 1.045165 0.840763 0.450048 0.086 Uiso 1 1 calc R U . . .
C43 C 0.97077(6) 0.79587(11) 0.43978(6) 0.0637(3) Uani 1 1 d . . . . .
H43 H 0.953283 0.838746 0.413727 0.076 Uiso 1 1 calc R U . . .
C44 C 0.84936(5) 0.77893(11) 0.37729(5) 0.0583(3) Uani 1 1 d . . . . .
C45 C 0.80794(6) 0.84754(12) 0.35850(6) 0.0717(4) Uani 1 1 d . . . . .
H45 H 0.794267 0.876728 0.379239 0.086 Uiso 1 1 calc R U . . .
C46 C 0.78621(8) 0.87422(15) 0.31024(8) 0.0913(6) Uani 1 1 d . . . . .
H46 H 0.758463 0.921017 0.299021 0.110 Uiso 1 1 calc R U . . .
C47 C 0.80492(9) 0.83284(18) 0.27878(7) 0.0956(6) Uani 1 1 d . . . . .
H47 H 0.790654 0.851802 0.246236 0.115 Uiso 1 1 calc R U . . .
C48 C 0.84453(9) 0.76378(19) 0.29552(7) 0.0926(6) Uani 1 1 d . . . . .
H48 H 0.857466 0.734135 0.274354 0.111 Uiso 1 1 calc R U . . .
C49 C 0.86577(7) 0.73720(15) 0.34366(6) 0.0751(4) Uani 1 1 d . . . . .
H49 H 0.892604 0.688547 0.354118 0.090 Uiso 1 1 calc R U . . .
C50 C 0.84618(5) 0.63364(10) 0.43193(4) 0.0522(3) Uani 1 1 d . . . . .
C51 C 0.86760(6) 0.54377(11) 0.42532(5) 0.0599(3) Uani 1 1 d . . . . .
H51 H 0.901604 0.544039 0.424762 0.072 Uiso 1 1 calc R U . . .
C52 C 0.84097(6) 0.45422(11) 0.41954(5) 0.0648(3) Uani 1 1 d . . . . .
H52 H 0.857090 0.395554 0.415269 0.078 Uiso 1 1 calc R U . . .
C53 C 0.79095(6) 0.45043(12) 0.42002(5) 0.0657(3) Uani 1 1 d . . . . .
H53 H 0.772786 0.389721 0.416141 0.079 Uiso 1 1 calc R U . . .
C54 C 0.76820(6) 0.53740(12) 0.42629(6) 0.0653(3) Uani 1 1 d . . . . .
H54 H 0.734060 0.536301 0.426530 0.078 Uiso 1 1 calc R U . . .
C55 C 0.79527(5) 0.62641(11) 0.43223(5) 0.0582(3) Uani 1 1 d . . . . .
H55 H 0.778864 0.684582 0.436659 0.070 Uiso 1 1 calc R U . . .
C56 C 0.86491(5) 0.82176(10) 0.46988(5) 0.0538(3) Uani 1 1 d . . . . .
C57 C 0.87251(7) 0.92361(11) 0.46572(6) 0.0693(4) Uani 1 1 d . . . . .
H57 H 0.881184 0.945458 0.440397 0.083 Uiso 1 1 calc R U . . .
C58 C 0.86787(8) 0.99318(13) 0.49698(7) 0.0814(5) Uani 1 1 d . . . . .
H58 H 0.873446 1.060658 0.492615 0.098 Uiso 1 1 calc R U . . .
C59 C 0.85522(7) 0.96501(13) 0.53436(7) 0.0780(4) Uani 1 1 d . . . . .
H59 H 0.851390 1.012554 0.555382 0.094 Uiso 1 1 calc R U . . .
C60 C 0.84822(6) 0.86571(12) 0.54049(6) 0.0684(4) Uani 1 1 d . . . . .
H60 H 0.839850 0.844901 0.566135 0.082 Uiso 1 1 calc R U . . .
C61 C 0.85344(5) 0.79610(10) 0.50910(5) 0.0579(3) Uani 1 1 d . . . . .
H61 H 0.849046 0.728621 0.514493 0.069 Uiso 1 1 calc R U . . .
B1 B 0.87474(6) 0.74143(11) 0.43362(5) 0.0527(3) 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 1.9972(10) . ?
Fe1 N1 1.9971(10) 2_655 ?
Fe1 N2 2.0118(12) 2_655 ?
Fe1 N2 2.0118(12) . ?
Fe1 N3 1.9958(10) 2_655 ?
Fe1 N3 1.9958(10) . ?
N1 C1 1.2913(16) . ?
N1 C13 1.4425(14) . ?
N2 C2 1.2943(15) . ?
N2 C19 1.4415(14) . ?
N3 C25 1.2926(15) . ?
N3 C32 1.4378(13) . ?
C1 C2 1.4822(16) . ?
C1 C11 1.4598(16) . ?
C2 C3 1.4691(17) . ?
C3 C4 1.3793(18) . ?
C3 C12 1.4188(17) . ?
C4 H4 0.9400 . ?
C4 C5 1.412(2) . ?
C5 H5 0.9400 . ?
C5 C6 1.370(2) . ?
C6 H6 0.9400 . ?
C6 C7 1.414(2) . ?
C7 C8 1.416(2) . ?
C7 C12 1.4021(18) . ?
C8 H8 0.9400 . ?
C8 C9 1.377(2) . ?
C9 H9 0.9400 . ?
C9 C10 1.408(2) . ?
C10 H10 0.9400 . ?
C10 C11 1.3808(17) . ?
C11 C12 1.4157(18) . ?
C13 C14 1.3757(19) . ?
C13 C18 1.3821(19) . ?
C14 H14 0.9400 . ?
C14 C15 1.393(2) . ?
C15 H15 0.9400 . ?
C15 C16 1.359(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.373(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.3857(18) . ?
C19 C24 1.3867(17) . ?
C20 H20 0.9400 . ?
C20 C21 1.3845(18) . ?
C21 H21 0.9400 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9400 . ?
C22 C23 1.371(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.3904(19) . ?
C24 H24 0.9400 . ?
C25 C25 1.477(2) 2_655 ?
C25 C26 1.4626(16) . ?
C26 C27 1.3803(17) . ?
C26 C31 1.4158(16) . ?
C27 H27 0.9400 . ?
C27 C28 1.409(2) . ?
C28 H28 0.9400 . ?
C28 C29 1.372(2) . ?
C29 H29 0.9400 . ?
C29 C30 1.4115(19) . ?
C30 C31 1.404(3) . ?
C32 C33 1.3899(16) . ?
C32 C37 1.3860(18) . ?
C33 H33 0.9400 . ?
C33 C34 1.3865(17) . ?
C34 H34 0.9400 . ?
C34 C35 1.381(2) . ?
C35 H35 0.9400 . ?
C35 C36 1.378(2) . ?
C36 H36 0.9400 . ?
C36 C37 1.3860(18) . ?
C37 H37 0.9400 . ?
C38 C39 1.398(2) . ?
C38 C43 1.3971(19) . ?
C38 B1 1.6439(19) . ?
C39 H39 0.9400 . ?
C39 C40 1.389(2) . ?
C40 H40 0.9400 . ?
C40 C41 1.376(2) . ?
C41 H41 0.9400 . ?
C41 C42 1.374(3) . ?
C42 H42 0.9400 . ?
C42 C43 1.389(2) . ?
C43 H43 0.9400 . ?
C44 C45 1.396(2) . ?
C44 C49 1.391(2) . ?
C44 B1 1.645(2) . ?
C45 H45 0.9400 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9400 . ?
C46 C47 1.373(3) . ?
C47 H47 0.9400 . ?
C47 C48 1.363(3) . ?
C48 H48 0.9400 . ?
C48 C49 1.385(2) . ?
C49 H49 0.9400 . ?
C50 C51 1.3953(19) . ?
C50 C55 1.4041(18) . ?
C50 B1 1.641(2) . ?
C51 H51 0.9400 . ?
C51 C52 1.384(2) . ?
C52 H52 0.9400 . ?
C52 C53 1.379(2) . ?
C53 H53 0.9400 . ?
C53 C54 1.376(2) . ?
C54 H54 0.9400 . ?
C54 C55 1.383(2) . ?
C55 H55 0.9400 . ?
C56 C57 1.401(2) . ?
C56 C61 1.3936(19) . ?
C56 B1 1.642(2) . ?
C57 H57 0.9400 . ?
C57 C58 1.376(2) . ?
C58 H58 0.9400 . ?
C58 C59 1.369(3) . ?
C59 H59 0.9400 . ?
C59 C60 1.375(2) . ?
C60 H60 0.9400 . ?
C60 C61 1.386(2) . ?
C61 H61 0.9400 . ?

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 N1 90.09(6) 2_655 . ?
N1 Fe1 N2 91.51(4) . 2_655 ?
N1 Fe1 N2 81.10(4) . . ?
N1 Fe1 N2 81.10(4) 2_655 2_655 ?
N1 Fe1 N2 91.51(4) 2_655 . ?
N2 Fe1 N2 169.58(5) . 2_655 ?
N3 Fe1 N1 94.36(4) 2_655 . ?
N3 Fe1 N1 94.37(4) . 2_655 ?
N3 Fe1 N1 174.88(4) . . ?
N3 Fe1 N1 174.88(4) 2_655 2_655 ?
N3 Fe1 N2 96.25(4) . . ?
N3 Fe1 N2 91.67(4) 2_655 . ?
N3 Fe1 N2 96.24(4) 2_655 2_655 ?
N3 Fe1 N2 91.67(4) . 2_655 ?
N3 Fe1 N3 81.30(5) . 2_655 ?
C1 N1 Fe1 113.61(8) . . ?
C1 N1 C13 116.17(10) . . ?
C13 N1 Fe1 130.17(8) . . ?
C2 N2 Fe1 113.44(8) . . ?
C2 N2 C19 118.97(10) . . ?
C19 N2 Fe1 127.52(8) . . ?
C25 N3 Fe1 113.58(7) . . ?
C25 N3 C32 117.11(9) . . ?
C32 N3 Fe1 129.29(7) . . ?
N1 C1 C2 116.23(10) . . ?
N1 C1 C11 135.32(11) . . ?
C11 C1 C2 108.44(10) . . ?
N2 C2 C1 115.26(10) . . ?
N2 C2 C3 137.35(11) . . ?
C3 C2 C1 107.31(10) . . ?
C4 C3 C2 135.92(12) . . ?
C4 C3 C12 119.03(12) . . ?
C12 C3 C2 105.05(10) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.34(14) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.44(13) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.86(13) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 127.44(13) . . ?
C12 C7 C6 116.24(13) . . ?
C12 C7 C8 116.31(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(13) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.20(13) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.20(13) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C1 135.45(12) . . ?
C10 C11 C12 119.68(12) . . ?
C12 C11 C1 104.86(10) . . ?
C7 C12 C3 123.06(12) . . ?
C7 C12 C11 122.63(12) . . ?
C11 C12 C3 114.31(11) . . ?
C14 C13 N1 119.15(11) . . ?
C14 C13 C18 120.71(12) . . ?
C18 C13 N1 120.04(12) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.02(15) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.77(18) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.95(15) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.57(17) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 118.96(16) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 N2 119.05(11) . . ?
C20 C19 C24 120.46(11) . . ?
C24 C19 N2 120.49(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.51(13) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.11(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.36(13) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.34(14) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.21(13) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N3 C25 C25 115.72(6) . 2_655 ?
N3 C25 C26 136.41(10) . . ?
C26 C25 C25 107.87(6) . 2_655 ?
C27 C26 C25 135.67(12) . . ?
C27 C26 C31 119.35(12) . . ?
C31 C26 C25 104.96(11) . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.09(13) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.48(14) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.99(14) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C29 127.7(2) . 2_655 ?
C31 C30 C29 116.13(10) . . ?
C31 C30 C29 116.13(10) . 2_655 ?
C26 C31 C26 114.17(16) 2_655 . ?
C30 C31 C26 122.91(8) . 2_655 ?
C30 C31 C26 122.91(8) . . ?
C33 C32 N3 119.46(10) . . ?
C37 C32 N3 119.67(10) . . ?
C37 C32 C33 120.84(11) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.97(12) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.29(13) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.46(12) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.06(13) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 C32 119.38(12) . . ?
C36 C37 H37 120.3 . . ?
C39 C38 B1 122.01(12) . . ?
C43 C38 C39 115.07(13) . . ?
C43 C38 B1 122.43(12) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.61(14) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.30(16) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.03(14) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.20(15) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.79(15) . . ?
C42 C43 H43 118.6 . . ?
C45 C44 B1 124.14(14) . . ?
C49 C44 C45 114.77(15) . . ?
C49 C44 B1 120.92(13) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.31(18) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.57(18) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.89(18) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(2) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.4 . . ?
C48 C49 C44 123.26(18) . . ?
C48 C49 H49 118.4 . . ?
C51 C50 C55 114.77(12) . . ?
C51 C50 B1 123.27(11) . . ?
C55 C50 B1 121.67(12) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.86(13) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.51(14) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.60(14) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.41(13) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 H55 118.6 . . ?
C54 C55 C50 122.84(13) . . ?
C54 C55 H55 118.6 . . ?
C57 C56 B1 120.92(12) . . ?
C61 C56 C57 114.41(13) . . ?
C61 C56 B1 124.44(12) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 123.08(15) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.61(16) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.57(16) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.41(15) . . ?
C61 C60 H60 119.8 . . ?
C56 C61 H61 118.6 . . ?
C60 C61 C56 122.88(14) . . ?
C60 C61 H61 118.6 . . ?
C38 B1 C44 111.58(11) . . ?
C50 B1 C38 112.60(11) . . ?
C50 B1 C44 104.06(11) . . ?
C50 B1 C56 113.46(10) . . ?
C56 B1 C38 103.03(11) . . ?
C56 B1 C44 112.38(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.33(13) . . . . ?
Fe1 N1 C1 C11 179.79(11) . . . . ?
Fe1 N1 C13 C14 -84.79(14) . . . . ?
Fe1 N1 C13 C18 98.77(14) . . . . ?
Fe1 N2 C2 C1 6.29(12) . . . . ?
Fe1 N2 C2 C3 -177.51(12) . . . . ?
Fe1 N2 C19 C20 -71.46(14) . . . . ?
Fe1 N2 C19 C24 108.77(12) . . . . ?
Fe1 N3 C25 C25 -2.56(15) . . . 2_655 ?
Fe1 N3 C25 C26 176.99(12) . . . . ?
Fe1 N3 C32 C33 110.08(11) . . . . ?
Fe1 N3 C32 C37 -72.04(14) . . . . ?
N1 C1 C2 N2 -3.41(15) . . . . ?
N1 C1 C2 C3 179.28(10) . . . . ?
N1 C1 C11 C10 1.2(3) . . . . ?
N1 C1 C11 C12 179.50(13) . . . . ?
N1 C13 C14 C15 -175.29(14) . . . . ?
N1 C13 C18 C17 176.03(13) . . . . ?
N2 C2 C3 C4 4.7(3) . . . . ?
N2 C2 C3 C12 -174.52(13) . . . . ?
N2 C19 C20 C21 -179.57(12) . . . . ?
N2 C19 C24 C23 179.02(12) . . . . ?
N3 C25 C26 C27 -4.2(3) . . . . ?
N3 C25 C26 C31 177.15(12) . . . . ?
N3 C32 C33 C34 177.51(12) . . . . ?
N3 C32 C37 C36 -178.00(12) . . . . ?
C1 N1 C13 C14 92.59(14) . . . . ?
C1 N1 C13 C18 -83.86(15) . . . . ?
C1 C2 C3 C4 -178.85(14) . . . . ?
C1 C2 C3 C12 1.88(13) . . . . ?
C1 C11 C12 C3 0.69(14) . . . . ?
C1 C11 C12 C7 -178.75(11) . . . . ?
C2 N2 C19 C20 112.05(13) . . . . ?
C2 N2 C19 C24 -67.71(15) . . . . ?
C2 C1 C11 C10 -177.73(14) . . . . ?
C2 C1 C11 C12 0.56(12) . . . . ?
C2 C3 C4 C5 -178.59(14) . . . . ?
C2 C3 C12 C7 177.79(11) . . . . ?
C2 C3 C12 C11 -1.65(14) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C3 C12 C7 -1.62(19) . . . . ?
C4 C3 C12 C11 178.94(12) . . . . ?
C4 C5 C6 C7 -1.1(2) . . . . ?
C5 C6 C7 C8 179.49(14) . . . . ?
C5 C6 C7 C12 0.1(2) . . . . ?
C6 C7 C8 C9 179.05(14) . . . . ?
C6 C7 C12 C3 1.26(19) . . . . ?
C6 C7 C12 C11 -179.35(12) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C7 C12 C3 -178.21(12) . . . . ?
C8 C7 C12 C11 1.19(19) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C1 177.51(13) . . . . ?
C9 C10 C11 C12 -0.60(19) . . . . ?
C10 C11 C12 C3 179.32(11) . . . . ?
C10 C11 C12 C7 -0.12(19) . . . . ?
C11 C1 C2 N2 175.76(10) . . . . ?
C11 C1 C2 C3 -1.55(13) . . . . ?
C12 C3 C4 C5 0.60(19) . . . . ?
C12 C7 C8 C9 -1.6(2) . . . . ?
C13 N1 C1 C2 -179.14(10) . . . . ?
C13 N1 C1 C11 1.98(19) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C13 C18 C17 -0.4(2) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C18 1.7(3) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C18 C13 C14 C15 1.1(2) . . . . ?
C19 N2 C2 C1 -176.75(9) . . . . ?
C19 N2 C2 C3 -0.5(2) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 C19 0.8(2) . . . . ?
C24 C19 C20 C21 0.19(19) . . . . ?
C25 N3 C32 C33 -71.28(14) . . . . ?
C25 N3 C32 C37 106.61(13) . . . . ?
C25 C25 C26 C27 175.40(15) 2_655 . . . ?
C25 C25 C26 C31 -3.27(14) 2_655 . . . ?
C25 C26 C27 C28 -179.22(15) . . . . ?
C25 C26 C31 C26 1.27(6) . . . 2_655 ?
C25 C26 C31 C30 -178.73(6) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C26 C31 C26 -177.67(14) . . . 2_655 ?
C27 C26 C31 C30 2.33(14) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C29 -179.3(2) . . . 2_655 ?
C28 C29 C30 C31 0.7(2) . . . . ?
C29 C30 C31 C26 177.74(11) 2_655 . . . ?
C29 C30 C31 C26 -2.26(11) 2_655 . . 2_655 ?
C29 C30 C31 C26 -2.26(11) . . . . ?
C29 C30 C31 C26 177.74(11) . . . 2_655 ?
C31 C26 C27 C28 -0.7(2) . . . . ?
C32 N3 C25 C25 178.59(11) . . . 2_655 ?
C32 N3 C25 C26 -1.9(2) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C33 C32 C37 C36 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C32 0.3(2) . . . . ?
C37 C32 C33 C34 -0.3(2) . . . . ?
C38 C39 C40 C41 0.7(2) . . . . ?
C39 C38 C43 C42 0.4(2) . . . . ?
C39 C38 B1 C44 -157.00(13) . . . . ?
C39 C38 B1 C50 -40.40(18) . . . . ?
C39 C38 B1 C56 82.22(15) . . . . ?
C39 C40 C41 C42 -0.1(2) . . . . ?
C40 C41 C42 C43 -0.4(2) . . . . ?
C41 C42 C43 C38 0.2(2) . . . . ?
C43 C38 C39 C40 -0.8(2) . . . . ?
C43 C38 B1 C44 31.48(18) . . . . ?
C43 C38 B1 C50 148.08(13) . . . . ?
C43 C38 B1 C56 -89.30(15) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C45 C44 C49 C48 2.5(3) . . . . ?
C45 C44 B1 C38 -138.49(14) . . . . ?
C45 C44 B1 C50 99.83(16) . . . . ?
C45 C44 B1 C56 -23.33(18) . . . . ?
C45 C46 C47 C48 1.2(3) . . . . ?
C46 C47 C48 C49 -0.8(3) . . . . ?
C47 C48 C49 C44 -1.1(3) . . . . ?
C49 C44 C45 C46 -2.1(2) . . . . ?
C49 C44 B1 C38 46.52(18) . . . . ?
C49 C44 B1 C50 -75.16(16) . . . . ?
C49 C44 B1 C56 161.68(13) . . . . ?
C50 C51 C52 C53 0.1(2) . . . . ?
C51 C50 C55 C54 -0.2(2) . . . . ?
C51 C50 B1 C38 -30.36(18) . . . . ?
C51 C50 B1 C44 90.64(15) . . . . ?
C51 C50 B1 C56 -146.91(13) . . . . ?
C51 C52 C53 C54 0.1(2) . . . . ?
C52 C53 C54 C55 -0.3(2) . . . . ?
C53 C54 C55 C50 0.4(2) . . . . ?
C55 C50 C51 C52 -0.1(2) . . . . ?
C55 C50 B1 C38 156.20(12) . . . . ?
C55 C50 B1 C44 -82.80(15) . . . . ?
C55 C50 B1 C56 39.65(17) . . . . ?
C56 C57 C58 C59 -0.1(3) . . . . ?
C57 C56 C61 C60 2.0(2) . . . . ?
C57 C56 B1 C38 76.61(16) . . . . ?
C57 C56 B1 C44 -43.63(17) . . . . ?
C57 C56 B1 C50 -161.35(13) . . . . ?
C57 C58 C59 C60 1.2(3) . . . . ?
C58 C59 C60 C61 -0.6(3) . . . . ?
C59 C60 C61 C56 -1.1(2) . . . . ?
C61 C56 C57 C58 -1.4(2) . . . . ?
C61 C56 B1 C38 -97.43(14) . . . . ?
C61 C56 B1 C44 142.34(13) . . . . ?
C61 C56 B1 C50 24.61(18) . . . . ?
B1 C38 C39 C40 -172.93(14) . . . . ?
B1 C38 C43 C42 172.45(14) . . . . ?
B1 C44 C45 C46 -177.34(15) . . . . ?
B1 C44 C49 C48 177.90(17) . . . . ?
B1 C50 C51 C52 -173.92(13) . . . . ?
B1 C50 C55 C54 173.75(13) . . . . ?
B1 C56 C57 C58 -176.03(15) . . . . ?
B1 C56 C61 C60 176.40(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 0.000 533.1 127.5 '2 C6H14O'
2 0.250 0.750 0.500 533.1 127.5 '2 C6H14O'
3 0.750 0.250 0.500 533.1 127.5 '2 C6H14O'
4 0.750 0.750 0.000 533.1 127.5 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj4-037-mecn-ipr2o-350k
_database_code_depnum_ccdc_archive 'CCDC 2393556'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Fe N6, 2(C24 H20 B), 2[C6H14O]'
_chemical_formula_sum            'C132 H116 B2 Fe N6 O2'
_chemical_formula_weight         1895.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.640(6)
_cell_length_b                   13.590(3)
_cell_length_c                   30.520(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.51(3)
_cell_angle_gamma                90
_cell_volume                     10512(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    350.0(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      1.6
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            140022
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.345
_diffrn_reflns_theta_min         1.455
_diffrn_ambient_temperature      350.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10685
_reflns_number_total             12871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.00085(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.073
_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)+(0.0712P)²+1.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          
;
  There were electron density peaks associated with disordered/diffuse solvent.
  The OLEX2 solvent mask routine indicated the electron density and volume of
  the void were consistent with the presence of one molecule of isopropyl ether
  per asymmetric unit or 2 molecules per formula unit or solvent void. Attempts
  to model this were not successful and so refinement was continued with the
  OLEX2 solvent mask routine to account for the contribution of the
  disordered/diffuse solvent to the structure.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Fe1(0.5) C30(0.5) C31(0.5)
 Fixed U12: Fe1(0) C30(0) C31(0)
 Fixed U23: Fe1(0) C30(0) C31(0)
 Fixed Uiso: H4(0.096) H5(0.109) H6(0.11) H8(0.111) H9(0.11) H10(0.094)
 H14(0.103) H15(0.143) H16(0.159) H17(0.144) H18(0.108) H20(0.091) H21(0.116)
 H22(0.124) H23(0.119) H24(0.097) H27(0.103) H28(0.128) H29(0.134) H33(0.088)
 H34(0.108) H35(0.116) H36(0.111) H37(0.089) H39(0.104) H40(0.119) H41(0.124)
 H42(0.125) H43(0.109) H45(0.122) H46(0.156) H47(0.162) H48(0.158) H49(0.129)
 H51(0.103) H52(0.113) H53(0.114) H54(0.112) H55(0.099) H57(0.115) H58(0.135)
 H59(0.128) H60(0.114) H61(0.096)
 Fixed X: Fe1(0.5) H4(0.698168) H5(0.748828) H6(0.711524) H8(0.623969)
 H9(0.534848) H10(0.486655) H14(0.441808) H15(0.369208) H16(0.329161)
 H17(0.357987) H18(0.431561) H20(0.601289) H21(0.673434) H22(0.735798)
 H23(0.727423) H24(0.654807) H27(0.518613) H28(0.516284) H29(0.505933) C30(0.5)
 C31(0.5) H33(0.600425) H34(0.619852) H35(0.557082) H36(0.474376) H37(0.45362)
 H39(0.950093) H40(1.040315) H41(1.088124) H42(1.044314) H43(0.953879)
 H45(0.795541) H46(0.76034) H47(0.792981) H48(0.857958) H49(0.89282)
 H51(0.901605) H52(0.857446) H53(0.774055) H54(0.735891) H55(0.780008)
 H57(0.881412) H58(0.873101) H59(0.850813) H60(0.83999) H61(0.849166)
 Fixed Y: H4(0.772167) H5(0.866733) H6(0.975002) H8(1.057452) H9(1.071376)
 H10(0.978296) H14(0.955686) H15(1.041161) H16(0.993937) H17(0.857342)
 H18(0.771171) H20(0.533638) H21(0.444185) H22(0.517138) H23(0.678034)
 H24(0.769407) H27(0.389115) H28(0.217869) H29(0.127088) H33(0.54528)
 H34(0.543366) H35(0.59011) H36(0.636596) H37(0.637508) H39(0.632321)
 H40(0.632164) H41(0.73555) H42(0.839273) H43(0.838367) H45(0.875216)
 H46(0.917998) H47(0.850117) H48(0.734068) H49(0.690288) H51(0.546751)
 H52(0.400231) H53(0.395723) H54(0.54038) H55(0.686042) H57(0.944524)
 H58(1.057943) H59(1.010561) H60(0.845632) H61(0.731273)
 Fixed Z: Fe1(0.25) H4(0.374066) H5(0.440546) H6(0.474463) H8(0.472564)
 H9(0.434628) H10(0.367034) H14(0.241144) H15(0.241515) H16(0.290169)
 H17(0.337302) H18(0.339606) H20(0.320999) H21(0.322826) H22(0.301896)
 H23(0.278545) H24(0.275213) H27(0.153008) H28(0.150773) H29(0.20892) C30(0.25)
 C31(0.25) H33(0.20579) H34(0.138377) H35(0.065466) H36(0.058276) H37(0.124721)
 H39(0.505702) H40(0.540559) H41(0.513147) H42(0.450337) H43(0.414522)
 H45(0.379438) H46(0.299924) H47(0.248067) H48(0.275673) H49(0.354371)
 H51(0.425524) H52(0.416375) H53(0.416556) H54(0.426322) H55(0.435706)
 H57(0.440909) H58(0.492342) H59(0.554229) H60(0.5649) H61(0.513806)
;
_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 0.500000 0.70166(2) 0.250000 0.05390(8) Uani 1 2 d S T P . .
N1 N 0.49100(4) 0.80668(6) 0.29282(3) 0.0598(2) Uani 1 1 d . . . . .
N2 N 0.57615(4) 0.71548(6) 0.29721(3) 0.0595(2) Uani 1 1 d . . . . .
N3 N 0.51197(3) 0.58873(7) 0.21283(3) 0.0580(2) Uani 1 1 d . . . . .
C1 C 0.53490(5) 0.83516(8) 0.32613(4) 0.0603(2) Uani 1 1 d . . . . .
C2 C 0.58346(4) 0.78536(8) 0.32796(4) 0.0601(2) Uani 1 1 d . . . . .
C3 C 0.62814(5) 0.82934(9) 0.36765(4) 0.0674(3) Uani 1 1 d . . . . .
C4 C 0.68213(5) 0.81692(11) 0.38709(5) 0.0799(3) Uani 1 1 d . . . . .
H4 H 0.698168 0.772167 0.374066 0.096 Uiso 1 1 calc R U . . .
C5 C 0.71235(6) 0.87408(13) 0.42733(5) 0.0912(4) Uani 1 1 d . . . . .
H5 H 0.748828 0.866733 0.440546 0.109 Uiso 1 1 calc R U . . .
C6 C 0.69004(7) 0.93980(12) 0.44761(5) 0.0917(4) Uani 1 1 d . . . . .
H6 H 0.711524 0.975002 0.474463 0.110 Uiso 1 1 calc R U . . .
C7 C 0.63513(6) 0.95523(10) 0.42862(5) 0.0798(3) Uani 1 1 d . . . . .
C8 C 0.60616(7) 1.01966(11) 0.44547(5) 0.0925(4) Uani 1 1 d . . . . .
H8 H 0.623969 1.057452 0.472564 0.111 Uiso 1 1 calc R U . . .
C9 C 0.55248(7) 1.02755(11) 0.42274(6) 0.0917(4) Uani 1 1 d . . . . .
H9 H 0.534848 1.071376 0.434628 0.110 Uiso 1 1 calc R U . . .
C10 C 0.52311(6) 0.97169(10) 0.38205(5) 0.0785(3) Uani 1 1 d . . . . .
H10 H 0.486655 0.978296 0.367034 0.094 Uiso 1 1 calc R U . . .
C11 C 0.54984(5) 0.90676(8) 0.36500(4) 0.0672(3) Uani 1 1 d . . . . .
C12 C 0.60537(5) 0.89922(9) 0.38820(4) 0.0690(3) Uani 1 1 d . . . . .
C13 C 0.44384(5) 0.85621(9) 0.29066(5) 0.0679(3) Uani 1 1 d . . . . .
C14 C 0.42544(6) 0.93597(11) 0.26105(6) 0.0862(4) Uani 1 1 d . . . . .
H14 H 0.441808 0.955686 0.241144 0.103 Uiso 1 1 calc R U . . .
C15 C 0.38188(8) 0.98682(15) 0.26133(9) 0.1191(7) Uani 1 1 d . . . . .
H15 H 0.369208 1.041161 0.241515 0.143 Uiso 1 1 calc R U . . .
C16 C 0.35781(8) 0.95848(19) 0.28989(10) 0.1321(8) Uani 1 1 d . . . . .
H16 H 0.329161 0.993937 0.290169 0.159 Uiso 1 1 calc R U . . .
C17 C 0.37549(8) 0.87771(17) 0.31842(9) 0.1201(7) Uani 1 1 d . . . . .
H17 H 0.357987 0.857342 0.337302 0.144 Uiso 1 1 calc R U . . .
C18 C 0.41920(6) 0.82547(12) 0.31970(6) 0.0901(4) Uani 1 1 d . . . . .
H18 H 0.431561 0.771171 0.339606 0.108 Uiso 1 1 calc R U . . .
C19 C 0.62130(4) 0.66024(9) 0.29812(4) 0.0643(3) Uani 1 1 d . . . . .
C20 C 0.62652(5) 0.56308(10) 0.31230(5) 0.0758(3) Uani 1 1 d . . . . .
H20 H 0.601289 0.533638 0.320999 0.091 Uiso 1 1 calc R U . . .
C21 C 0.66970(6) 0.50984(12) 0.31346(7) 0.0966(5) Uani 1 1 d . . . . .
H21 H 0.673434 0.444185 0.322826 0.116 Uiso 1 1 calc R U . . .
C22 C 0.70682(7) 0.55335(15) 0.30089(7) 0.1036(5) Uani 1 1 d . . . . .
H22 H 0.735798 0.517138 0.301896 0.124 Uiso 1 1 calc R U . . .
C23 C 0.70182(6) 0.64910(15) 0.28692(7) 0.0992(5) Uani 1 1 d . . . . .
H23 H 0.727423 0.678034 0.278545 0.119 Uiso 1 1 calc R U . . .
C24 C 0.65853(6) 0.70408(11) 0.28508(6) 0.0812(4) Uani 1 1 d . . . . .
H24 H 0.654807 0.769407 0.275213 0.097 Uiso 1 1 calc R U . . .
C25 C 0.50605(4) 0.50335(8) 0.22838(4) 0.0591(2) Uani 1 1 d . . . . .
C26 C 0.50780(5) 0.40095(9) 0.21439(5) 0.0694(3) Uani 1 1 d . . . . .
C27 C 0.51384(7) 0.35361(11) 0.17703(6) 0.0857(4) Uani 1 1 d . . . . .
H27 H 0.518613 0.389115 0.153008 0.103 Uiso 1 1 calc R U . . .
C28 C 0.51260(8) 0.25025(12) 0.17611(7) 0.1066(6) Uani 1 1 d . . . . .
H28 H 0.516284 0.217869 0.150773 0.128 Uiso 1 1 calc R U . . .
C29 C 0.50620(9) 0.19538(12) 0.21095(8) 0.1114(6) Uani 1 1 d . . . . .
H29 H 0.505933 0.127088 0.208920 0.134 Uiso 1 1 calc R U . . .
C30 C 0.500000 0.24088(15) 0.250000 0.0926(6) Uani 1 2 d S T P . .
C31 C 0.500000 0.34450(13) 0.250000 0.0744(4) Uani 1 2 d S T P . .
C32 C 0.52502(5) 0.59102(8) 0.17146(4) 0.0616(2) Uani 1 1 d . . . . .
C33 C 0.57499(5) 0.56324(10) 0.17614(5) 0.0735(3) Uani 1 1 d . . . . .
H33 H 0.600425 0.545280 0.205790 0.088 Uiso 1 1 calc R U . . .
C34 C 0.58655(7) 0.56259(12) 0.13585(6) 0.0903(4) Uani 1 1 d . . . . .
H34 H 0.619852 0.543366 0.138377 0.108 Uiso 1 1 calc R U . . .
C35 C 0.54897(8) 0.59026(13) 0.09225(6) 0.0969(5) Uani 1 1 d . . . . .
H35 H 0.557082 0.590110 0.065466 0.116 Uiso 1 1 calc R U . . .
C36 C 0.49957(7) 0.61808(13) 0.08794(5) 0.0924(4) Uani 1 1 d . . . . .
H36 H 0.474376 0.636596 0.058276 0.111 Uiso 1 1 calc R U . . .
C37 C 0.48709(6) 0.61871(10) 0.12756(4) 0.0739(3) Uani 1 1 d . . . . .
H37 H 0.453620 0.637508 0.124721 0.089 Uiso 1 1 calc R U . . .
C38 C 0.93993(5) 0.73438(10) 0.45512(5) 0.0741(3) Uani 1 1 d . . . . .
C39 C 0.96848(6) 0.67427(12) 0.49373(6) 0.0865(4) Uani 1 1 d . . . . .
H39 H 0.950093 0.632321 0.505702 0.104 Uiso 1 1 calc R U . . .
C40 C 1.02292(7) 0.67419(14) 0.51505(7) 0.0991(5) Uani 1 1 d . . . . .
H40 H 1.040315 0.632164 0.540559 0.119 Uiso 1 1 calc R U . . .
C41 C 1.05145(7) 0.73561(16) 0.49885(7) 0.1037(5) Uani 1 1 d . . . . .
H41 H 1.088124 0.735550 0.513147 0.124 Uiso 1 1 calc R U . . .
C42 C 1.02538(7) 0.79681(15) 0.46149(8) 0.1044(5) Uani 1 1 d . . . . .
H42 H 1.044314 0.839273 0.450337 0.125 Uiso 1 1 calc R U . . .
C43 C 0.97075(6) 0.79605(12) 0.44004(6) 0.0906(4) Uani 1 1 d . . . . .
H43 H 0.953879 0.838367 0.414522 0.109 Uiso 1 1 calc R U . . .
C44 C 0.85038(6) 0.77959(11) 0.37779(5) 0.0805(3) Uani 1 1 d . . . . .
C45 C 0.80918(7) 0.84669(14) 0.35909(7) 0.1019(5) Uani 1 1 d . . . . .
H45 H 0.795541 0.875216 0.379438 0.122 Uiso 1 1 calc R U . . .
C46 C 0.78773(9) 0.87254(18) 0.31108(9) 0.1299(7) Uani 1 1 d . . . . .
H46 H 0.760340 0.917998 0.299924 0.156 Uiso 1 1 calc R U . . .
C47 C 0.80664(11) 0.8315(2) 0.28004(8) 0.1350(8) Uani 1 1 d . . . . .
H47 H 0.792981 0.850117 0.248067 0.162 Uiso 1 1 calc R U . . .
C48 C 0.84540(10) 0.7636(2) 0.29656(7) 0.1318(7) Uani 1 1 d . . . . .
H48 H 0.857958 0.734068 0.275673 0.158 Uiso 1 1 calc R U . . .
C49 C 0.86649(8) 0.73792(17) 0.34418(6) 0.1075(5) Uani 1 1 d . . . . .
H49 H 0.892820 0.690288 0.354371 0.129 Uiso 1 1 calc R U . . .
C50 C 0.84681(5) 0.63603(10) 0.43204(5) 0.0724(3) Uani 1 1 d . . . . .
C51 C 0.86812(6) 0.54678(11) 0.42588(6) 0.0861(4) Uani 1 1 d . . . . .
H51 H 0.901605 0.546751 0.425524 0.103 Uiso 1 1 calc R U . . .
C52 C 0.84158(7) 0.45804(12) 0.42025(6) 0.0942(4) Uani 1 1 d . . . . .
H52 H 0.857446 0.400231 0.416375 0.113 Uiso 1 1 calc R U . . .
C53 C 0.79202(7) 0.45509(13) 0.42036(6) 0.0952(4) Uani 1 1 d . . . . .
H53 H 0.774055 0.395723 0.416556 0.114 Uiso 1 1 calc R U . . .
C54 C 0.76947(6) 0.54114(13) 0.42618(6) 0.0934(4) Uani 1 1 d . . . . .
H54 H 0.735891 0.540380 0.426322 0.112 Uiso 1 1 calc R U . . .
C55 C 0.79632(5) 0.62881(11) 0.43183(5) 0.0822(3) Uani 1 1 d . . . . .
H55 H 0.780008 0.686042 0.435706 0.099 Uiso 1 1 calc R U . . .
C56 C 0.86521(5) 0.82235(10) 0.46962(5) 0.0729(3) Uani 1 1 d . . . . .
C57 C 0.87264(7) 0.92291(12) 0.46572(7) 0.0962(4) Uani 1 1 d . . . . .
H57 H 0.881412 0.944524 0.440909 0.115 Uiso 1 1 calc R U . . .
C58 C 0.86768(9) 0.99175(13) 0.49667(8) 0.1122(6) Uani 1 1 d . . . . .
H58 H 0.873101 1.057943 0.492342 0.135 Uiso 1 1 calc R U . . .
C59 C 0.85489(8) 0.96400(14) 0.53363(8) 0.1066(5) Uani 1 1 d . . . . .
H59 H 0.850813 1.010561 0.554229 0.128 Uiso 1 1 calc R U . . .
C60 C 0.84822(7) 0.86622(13) 0.53963(6) 0.0952(4) Uani 1 1 d . . . . .
H60 H 0.839990 0.845632 0.564900 0.114 Uiso 1 1 calc R U . . .
C61 C 0.85357(6) 0.79741(10) 0.50848(5) 0.0797(3) Uani 1 1 d . . . . .
H61 H 0.849166 0.731273 0.513806 0.096 Uiso 1 1 calc R U . . .
B1 B 0.87532(6) 0.74277(12) 0.43368(6) 0.0727(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0165(9) . ?
Fe1 N1 2.0164(10) 2_655 ?
Fe1 N2 2.0301(12) 2_655 ?
Fe1 N2 2.0301(12) . ?
Fe1 N3 2.0127(10) . ?
Fe1 N3 2.0127(10) 2_655 ?
N1 C1 1.2928(16) . ?
N1 C13 1.4448(14) . ?
N2 C2 1.2931(14) . ?
N2 C19 1.4472(14) . ?
N3 C25 1.2885(14) . ?
N3 C32 1.4451(13) . ?
C1 C2 1.4844(16) . ?
C1 C11 1.4607(16) . ?
C2 C3 1.4684(17) . ?
C3 C4 1.3788(19) . ?
C3 C12 1.4165(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.411(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.408(2) . ?
C7 C8 1.414(2) . ?
C7 C12 1.4029(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3793(17) . ?
C11 C12 1.4143(19) . ?
C13 C14 1.372(2) . ?
C13 C18 1.3805(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.347(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3790(18) . ?
C19 C24 1.3779(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.3839(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(2) . ?
C24 H24 0.9300 . ?
C25 C25 1.485(2) 2_655 ?
C25 C26 1.4622(16) . ?
C26 C27 1.3760(17) . ?
C26 C31 1.4154(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.412(2) . ?
C30 C31 1.408(3) . ?
C32 C33 1.3833(17) . ?
C32 C37 1.3838(18) . ?
C33 H33 0.9300 . ?
C33 C34 1.3886(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.371(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.3835(18) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(2) . ?
C38 C43 1.397(2) . ?
C38 B1 1.643(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.362(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(2) . ?
C44 C49 1.391(2) . ?
C44 B1 1.642(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.349(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.393(2) . ?
C50 C55 1.3965(19) . ?
C50 B1 1.642(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.386(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.370(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.394(2) . ?
C56 C61 1.389(2) . ?
C56 B1 1.642(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.375(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.363(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.364(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(2) . ?
C61 H61 0.9300 . ?

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 N1 89.89(5) 2_655 . ?
N1 Fe1 N2 91.91(4) . 2_655 ?
N1 Fe1 N2 80.54(4) . . ?
N1 Fe1 N2 80.54(4) 2_655 2_655 ?
N1 Fe1 N2 91.91(4) 2_655 . ?
N2 Fe1 N2 169.38(5) . 2_655 ?
N3 Fe1 N1 174.55(4) . . ?
N3 Fe1 N1 174.55(4) 2_655 2_655 ?
N3 Fe1 N1 94.81(4) 2_655 . ?
N3 Fe1 N1 94.81(4) . 2_655 ?
N3 Fe1 N2 91.58(4) 2_655 . ?
N3 Fe1 N2 96.52(4) . . ?
N3 Fe1 N2 91.58(4) . 2_655 ?
N3 Fe1 N2 96.52(4) 2_655 2_655 ?
N3 Fe1 N3 80.63(5) 2_655 . ?
C1 N1 Fe1 113.69(7) . . ?
C1 N1 C13 116.29(9) . . ?
C13 N1 Fe1 129.98(8) . . ?
C2 N2 Fe1 113.62(8) . . ?
C2 N2 C19 118.89(10) . . ?
C19 N2 Fe1 127.41(7) . . ?
C25 N3 Fe1 113.92(7) . . ?
C25 N3 C32 116.99(9) . . ?
C32 N3 Fe1 129.08(7) . . ?
N1 C1 C2 116.36(10) . . ?
N1 C1 C11 135.29(11) . . ?
C11 C1 C2 108.34(10) . . ?
N2 C2 C1 115.49(10) . . ?
N2 C2 C3 137.25(11) . . ?
C3 C2 C1 107.20(10) . . ?
C4 C3 C2 135.62(12) . . ?
C4 C3 C12 119.17(12) . . ?
C12 C3 C2 105.20(11) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.05(15) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.48(15) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.23(14) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 128.04(14) . . ?
C12 C7 C6 116.02(14) . . ?
C12 C7 C8 115.93(14) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.37(13) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.22(14) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.15(15) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C1 135.41(13) . . ?
C10 C11 C12 119.68(12) . . ?
C12 C11 C1 104.90(10) . . ?
C7 C12 C3 123.02(13) . . ?
C7 C12 C11 122.64(13) . . ?
C11 C12 C3 114.33(11) . . ?
C14 C13 N1 119.25(12) . . ?
C14 C13 C18 120.89(13) . . ?
C18 C13 N1 119.80(12) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.86(17) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.97(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.00(19) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 118.30(18) . . ?
C13 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 N2 118.96(11) . . ?
C24 C19 N2 120.52(11) . . ?
C24 C19 C20 120.52(12) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.33(14) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.23(16) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.61(15) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.29(16) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.02(15) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N3 C25 C25 115.72(6) . 2_655 ?
N3 C25 C26 136.52(10) . . ?
C26 C25 C25 107.76(6) . 2_655 ?
C27 C26 C25 135.73(12) . . ?
C27 C26 C31 119.27(13) . . ?
C31 C26 C25 104.98(11) . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.29(14) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.66(14) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.97(15) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C29 128.1(2) . 2_655 ?
C31 C30 C29 115.96(10) . 2_655 ?
C31 C30 C29 115.96(10) . . ?
C26 C31 C26 114.37(16) . 2_655 ?
C30 C31 C26 122.82(8) . . ?
C30 C31 C26 122.81(8) . 2_655 ?
C33 C32 N3 119.40(11) . . ?
C33 C32 C37 120.90(11) . . ?
C37 C32 N3 119.68(10) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.91(13) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.25(14) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.49(13) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.24(14) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.21(13) . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C43 114.63(14) . . ?
C39 C38 B1 122.49(12) . . ?
C43 C38 B1 122.40(13) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.86(16) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.39(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.08(16) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.25(17) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.78(17) . . ?
C42 C43 H43 118.6 . . ?
C45 C44 C49 114.50(16) . . ?
C45 C44 B1 124.16(15) . . ?
C49 C44 B1 121.11(14) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.3(2) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 118.3 . . ?
C48 C49 C44 123.3(2) . . ?
C48 C49 H49 118.3 . . ?
C51 C50 C55 114.43(13) . . ?
C51 C50 B1 123.34(12) . . ?
C55 C50 B1 121.92(12) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.88(14) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.31(16) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.81(15) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.29(15) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 118.4 . . ?
C54 C55 C50 123.28(15) . . ?
C54 C55 H55 118.4 . . ?
C57 C56 B1 121.23(13) . . ?
C61 C56 C57 113.85(14) . . ?
C61 C56 B1 124.68(12) . . ?
C56 C57 H57 118.3 . . ?
C58 C57 C56 123.36(16) . . ?
C58 C57 H57 118.3 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.68(17) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.31(17) . . ?
C60 C59 H59 120.8 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.61(16) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 118.4 . . ?
C60 C61 C56 123.14(14) . . ?
C60 C61 H61 118.4 . . ?
C44 B1 C38 111.96(11) . . ?
C44 B1 C50 103.90(11) . . ?
C44 B1 C56 112.37(12) . . ?
C50 B1 C38 112.52(11) . . ?
C50 B1 C56 113.25(11) . . ?
C56 B1 C38 103.14(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -1.29(12) . . . . ?
Fe1 N1 C1 C11 179.77(11) . . . . ?
Fe1 N1 C13 C14 -83.78(14) . . . . ?
Fe1 N1 C13 C18 98.89(14) . . . . ?
Fe1 N2 C2 C1 5.73(12) . . . . ?
Fe1 N2 C2 C3 -177.74(12) . . . . ?
Fe1 N2 C19 C20 -72.33(14) . . . . ?
Fe1 N2 C19 C24 107.77(13) . . . . ?
Fe1 N3 C25 C25 -2.56(15) . . . 2_655 ?
Fe1 N3 C25 C26 177.09(12) . . . . ?
Fe1 N3 C32 C33 109.20(12) . . . . ?
Fe1 N3 C32 C37 -72.30(14) . . . . ?
N1 C1 C2 N2 -3.06(15) . . . . ?
N1 C1 C2 C3 179.41(10) . . . . ?
N1 C1 C11 C10 1.0(2) . . . . ?
N1 C1 C11 C12 179.59(13) . . . . ?
N1 C13 C14 C15 -176.17(15) . . . . ?
N1 C13 C18 C17 176.88(15) . . . . ?
N2 C2 C3 C4 4.3(3) . . . . ?
N2 C2 C3 C12 -175.14(13) . . . . ?
N2 C19 C20 C21 -179.74(13) . . . . ?
N2 C19 C24 C23 179.24(13) . . . . ?
N3 C25 C26 C27 -4.3(3) . . . . ?
N3 C25 C26 C31 177.17(12) . . . . ?
N3 C32 C33 C34 177.89(12) . . . . ?
N3 C32 C37 C36 -178.26(12) . . . . ?
C1 N1 C13 C14 93.65(15) . . . . ?
C1 N1 C13 C18 -83.68(15) . . . . ?
C1 C2 C3 C4 -178.99(15) . . . . ?
C1 C2 C3 C12 1.58(12) . . . . ?
C1 C11 C12 C3 0.45(14) . . . . ?
C1 C11 C12 C7 -178.56(11) . . . . ?
C2 N2 C19 C20 111.03(13) . . . . ?
C2 N2 C19 C24 -68.87(15) . . . . ?
C2 C1 C11 C10 -178.05(14) . . . . ?
C2 C1 C11 C12 0.59(12) . . . . ?
C2 C3 C4 C5 -178.53(14) . . . . ?
C2 C3 C12 C7 177.71(11) . . . . ?
C2 C3 C12 C11 -1.30(14) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C3 C12 C7 -1.83(19) . . . . ?
C4 C3 C12 C11 179.16(12) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C5 C6 C7 C8 179.62(16) . . . . ?
C5 C6 C7 C12 0.2(2) . . . . ?
C6 C7 C8 C9 179.25(15) . . . . ?
C6 C7 C12 C3 1.3(2) . . . . ?
C6 C7 C12 C11 -179.77(12) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C7 C12 C3 -178.21(12) . . . . ?
C8 C7 C12 C11 0.72(19) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C1 177.66(14) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C10 C11 C12 C3 179.36(12) . . . . ?
C10 C11 C12 C7 0.34(19) . . . . ?
C11 C1 C2 N2 176.16(10) . . . . ?
C11 C1 C2 C3 -1.38(12) . . . . ?
C12 C3 C4 C5 0.8(2) . . . . ?
C12 C7 C8 C9 -1.3(2) . . . . ?
C13 N1 C1 C2 -179.14(10) . . . . ?
C13 N1 C1 C11 1.92(19) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C13 C18 C17 -0.4(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 C13 -1.2(3) . . . . ?
C18 C13 C14 C15 1.1(2) . . . . ?
C19 N2 C2 C1 -177.18(9) . . . . ?
C19 N2 C2 C3 -0.7(2) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C19 C24 C23 -0.7(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C19 0.7(3) . . . . ?
C24 C19 C20 C21 0.2(2) . . . . ?
C25 N3 C32 C33 -72.13(14) . . . . ?
C25 N3 C32 C37 106.37(13) . . . . ?
C25 C25 C26 C27 175.41(16) 2_655 . . . ?
C25 C25 C26 C31 -3.16(15) 2_655 . . . ?
C25 C26 C27 C28 -179.15(16) . . . . ?
C25 C26 C31 C26 1.23(6) . . . 2_655 ?
C25 C26 C31 C30 -178.77(6) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C26 C31 C26 -177.62(15) . . . 2_655 ?
C27 C26 C31 C30 2.38(15) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C29 -179.0(3) . . . 2_655 ?
C28 C29 C30 C31 1.0(3) . . . . ?
C29 C30 C31 C26 -2.46(12) 2_655 . . 2_655 ?
C29 C30 C31 C26 177.55(12) 2_655 . . . ?
C29 C30 C31 C26 177.54(12) . . . 2_655 ?
C29 C30 C31 C26 -2.46(12) . . . . ?
C31 C26 C27 C28 -0.7(2) . . . . ?
C32 N3 C25 C25 178.57(11) . . . 2_655 ?
C32 N3 C25 C26 -1.8(2) . . . . ?
C32 C33 C34 C35 0.7(2) . . . . ?
C33 C32 C37 C36 0.2(2) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C32 0.0(2) . . . . ?
C37 C32 C33 C34 -0.6(2) . . . . ?
C38 C39 C40 C41 0.7(3) . . . . ?
C39 C38 C43 C42 0.5(2) . . . . ?
C39 C38 B1 C44 -156.75(14) . . . . ?
C39 C38 B1 C50 -40.16(18) . . . . ?
C39 C38 B1 C56 82.22(16) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C43 C38 C39 C40 -1.0(2) . . . . ?
C43 C38 B1 C44 31.60(19) . . . . ?
C43 C38 B1 C50 148.18(14) . . . . ?
C43 C38 B1 C56 -89.43(16) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C44 C49 C48 2.9(3) . . . . ?
C45 C44 B1 C38 -139.19(15) . . . . ?
C45 C44 B1 C50 99.13(17) . . . . ?
C45 C44 B1 C56 -23.7(2) . . . . ?
C45 C46 C47 C48 1.8(4) . . . . ?
C46 C47 C48 C49 -1.6(4) . . . . ?
C47 C48 C49 C44 -0.9(4) . . . . ?
C49 C44 C45 C46 -2.6(3) . . . . ?
C49 C44 B1 C38 46.7(2) . . . . ?
C49 C44 B1 C50 -74.98(17) . . . . ?
C49 C44 B1 C56 162.23(15) . . . . ?
C50 C51 C52 C53 0.3(3) . . . . ?
C51 C50 C55 C54 0.2(2) . . . . ?
C51 C50 B1 C38 -30.04(18) . . . . ?
C51 C50 B1 C44 91.27(16) . . . . ?
C51 C50 B1 C56 -146.53(14) . . . . ?
C51 C52 C53 C54 -0.1(3) . . . . ?
C52 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 C50 0.0(3) . . . . ?
C55 C50 C51 C52 -0.3(2) . . . . ?
C55 C50 B1 C38 156.69(13) . . . . ?
C55 C50 B1 C44 -82.00(16) . . . . ?
C55 C50 B1 C56 40.21(18) . . . . ?
C56 C57 C58 C59 0.0(3) . . . . ?
C57 C56 C61 C60 1.9(2) . . . . ?
C57 C56 B1 C38 76.84(16) . . . . ?
C57 C56 B1 C44 -43.91(18) . . . . ?
C57 C56 B1 C50 -161.26(14) . . . . ?
C57 C58 C59 C60 1.3(3) . . . . ?
C58 C59 C60 C61 -0.9(3) . . . . ?
C59 C60 C61 C56 -0.7(3) . . . . ?
C61 C56 C57 C58 -1.5(3) . . . . ?
C61 C56 B1 C38 -97.10(15) . . . . ?
C61 C56 B1 C44 142.15(14) . . . . ?
C61 C56 B1 C50 24.79(19) . . . . ?
B1 C38 C39 C40 -173.25(15) . . . . ?
B1 C38 C43 C42 172.79(15) . . . . ?
B1 C44 C45 C46 -177.09(17) . . . . ?
B1 C44 C49 C48 177.52(19) . . . . ?
B1 C50 C51 C52 -174.03(14) . . . . ?
B1 C50 C55 C54 174.00(14) . . . . ?
B1 C56 C57 C58 -176.09(17) . . . . ?
B1 C56 C61 C60 176.24(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1.4 0.0 ?
2 0.000 0.000 0.500 1.4 0.0 ?
3 0.250 0.250 1.000 570.2 123.4 '2 C6H14O'
4 0.250 0.750 0.500 570.2 123.4 '2 C6H14O'
5 0.500 0.500 1.000 1.4 0.0 ?
6 0.500 0.500 0.500 1.4 0.0 ?
7 0.750 0.250 0.500 570.2 123.3 '2 C6H14O'
8 0.750 0.750 1.000 570.2 123.3 '2 C6H14O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj4-029-dce-ipr2o-plates_redabs
_database_code_depnum_ccdc_archive 'CCDC 2393552'
loop_
_audit_author_name
_audit_author_address
'Robert W. Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2024-10-24 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Mn N6, 2(C24 H20 B), 1.5[C6H14O]'
_chemical_formula_sum            'C129 H109 B2 Mn N6 O1.50'
_chemical_formula_weight         1843.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C129 H98.5 B2 Mn N6 O1.5'
_chemical_oxdiff_usercomment     'red plates'
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'
Mn Mn -0.5299 2.8052 '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                   17.0314(2)
_cell_length_b                   17.0463(3)
_cell_length_c                   21.0901(2)
_cell_angle_alpha                80.9160(10)
_cell_angle_beta                 69.6040(10)
_cell_angle_gamma                60.143(2)
_cell_volume                     4976.40(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46602
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.5940
_cell_measurement_theta_min      2.9860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 13 0.1506
0 0 -13 0.1506
9 0 9 0.2036
-8 0 3 0.2695
0 9 -1 0.0111
0 -9 1 0.0111
-4 -1 -14 0.1838

_exptl_crystal_size_max          0.732
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 13.0000 0.0567 0.3448 0.9512
0.0000 0.0000 -13.0000 -0.0567 -0.3448 -0.9512
9.0000 -0.0000 9.0000 -0.1923 -0.7224 0.6886
-8.0000 -0.0000 3.0000 0.2188 0.9339 0.1927
-0.0000 9.0000 -1.0000 0.8938 0.2152 -0.1951
0.0000 -9.0000 1.0000 -0.8938 -0.2152 0.1951
-4.0000 -1.0000 -14.0000 -0.0579 0.0290 -1.0242

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            96120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.451
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -90.00   0.50    0.72    --  -47.26 -27.00 178.00   64
  2  ω     50.00 122.00   0.50    0.72    --   47.26  27.00 -18.00  144
  3  ω    -26.00  35.00   0.50    0.72    --   47.26 -27.00 178.00  122
  4  ω   -147.00-120.00   0.50    2.88    --  -91.75 -27.00 178.00   54
  5  ω    140.00 173.00   0.50    2.88    --  113.25  27.00 -18.00   66
  6  ω    102.00 134.00   0.50    2.88    --  113.25  27.00 -18.00   64
  7  ω    -80.00 -52.00   0.50    0.72    --  -47.26 125.00-150.00   56
  8  ω    -32.00  -5.00   0.50    0.72    --  -47.26  27.00 -18.00   54
  9  ω    -64.00 -37.00   0.50    0.72    --  -47.26 -27.00 178.00   54
 10  ω    -43.00  24.00   0.50    0.72    --  -47.26  57.00-120.00  134
 11  ω     40.00  85.00   0.50    0.72    --   47.26-125.00-120.00   90
 12  ω     23.00  77.00   0.50    0.72    --   47.26 -99.00-180.00  108
 13  ω    -23.00   4.00   0.50    0.72    --   47.26 -19.00   0.00   54
 14  ω     36.00  62.00   0.50    0.72    --   47.26 -57.00-120.00   52
 15  ω    -26.00  29.00   0.50    0.72    --   47.26 -19.00  60.00  110
 16  ω    -22.00  24.00   0.50    0.72    --   47.26 -57.00-120.00   92
 17  ω     43.00  90.00   0.50    0.72    --   47.26-125.00   0.00   94
 18  ω    -64.00 -22.00   0.50    2.88    --  -91.75 125.00  30.00   84
 19  ω    -50.00 -24.00   0.50    2.88    --  -91.75  45.00 150.00   52
 20  ω    136.00 164.00   0.50    2.88    --  113.25  15.00  60.00   56
 21  ω    100.00 130.00   0.50    2.88    --  113.25  15.00  60.00   60
 22  ω     44.00  70.00   0.50    2.88    --  113.25 -61.00 120.00   52
 23  ω     86.00 111.00   0.50    2.88    --  113.25-125.00 120.00   50
 24  ω     42.00  67.00   0.50    2.88    --  113.25 -61.00 -90.00   50
 25  ω     59.00 108.00   0.50    2.88    --  113.25-125.00-150.00   98
 26  ω     45.00  71.00   0.50    2.88    --  113.25 -61.00 -30.00   52
 27  ω     48.00 106.00   0.50    2.88    --  113.25 -94.00 120.00  116
 28  ω     52.00 107.00   0.50    2.88    --  113.25-105.00 -13.77  110
 29  ω     43.00  69.00   0.50    2.88    --  113.25 -93.00-110.56   52
 30  ω     44.00  69.00   0.50    2.88    --  113.25-125.00  90.00   50
 31  ω     79.00 111.00   0.50    2.88    --  113.25-125.00  90.00   64
 32  ω    120.00 176.00   0.50    2.88    --  113.25  15.00-150.00  112
 33  ω     42.00 105.00   0.50    2.88    --  113.25 -94.00  60.00  126
 34  ω    102.00 132.00   0.50    2.88    --  113.25  45.00 150.00   60
 35  ω    138.00 177.00   0.50    2.88    --  113.25  45.00 150.00   78
 36  ω    102.00 160.00   0.50    2.88    --  113.25  15.00 -60.00  116
 37  ω     43.00  69.00   0.50    2.88    --  113.25 -61.00-180.00   52
 38  ω     42.00  68.00   0.50    2.88    --  113.25 -61.00  30.00   52
 39  ω     74.00 107.00   0.50    2.88    --  113.25-104.00-144.73   66
 40  ω     43.00 101.00   0.50    2.88    --  113.25 -77.00 -90.00  116
 41  ω     43.00  68.00   0.50    2.88    --  113.25 -61.00  90.00   50
 42  ω     61.00 106.00   0.50    2.88    --  113.25 -94.00 150.00   90
 43  ω     42.00 102.00   0.50    2.88    --  113.25 -94.00-150.00  120
 44  ω    153.00 178.00   0.50    2.88    --  113.25 125.00 150.00   50
 45  ω     55.00 106.00   0.50    2.88    --  113.25 -94.00  30.00  102
 46  ω    109.00 135.00   0.50    2.88    --  113.25  61.00-150.00   52
 47  ω    144.00 177.00   0.50    2.88    --  113.25  61.00-150.00   66
 48  ω    105.00 173.00   0.50    2.88    --  113.25  30.00 120.00  136
 49  ω    106.00 135.00   0.50    2.88    --  113.25  77.00  60.00   58
 50  ω    151.00 177.00   0.50    2.88    --  113.25  77.00  60.00   52
 51  ω    109.00 135.00   0.50    2.88    --  113.25  61.00 120.00   52
 52  ω    152.00 177.00   0.50    2.88    --  113.25  61.00 120.00   50
 53  ω     42.00  67.00   0.50    2.88    --  113.25 -61.00   0.00   50
 54  ω     81.00 106.00   0.50    2.88    --  113.25 -93.00-110.56   50
 55  ω     96.00 168.00   0.50    2.88    --  113.25 125.00 -60.00  144
 56  ω    100.00 146.00   0.50    2.88    --  113.25 125.00 150.00   92
 57  ω     80.00 105.00   0.50    2.88    --  113.25 -94.00  90.00   50
 58  ω     42.00  71.00   0.50    2.88    --  113.25 -61.00  60.00   58
 59  ω     42.00  72.00   0.50    2.88    --  113.25 -77.00  60.00   60
 60  ω     76.00 101.00   0.50    2.88    --  113.25 -77.00  60.00   50
 61  ω     45.00 100.00   0.50    2.88    --  113.25 -77.00 -30.00  110
 62  ω    153.00 178.00   0.50    2.88    --  113.25  45.00-180.00   50
 63  ω    118.00 176.00   0.50    2.88    --  113.25  30.00 -60.00  116
 64  ω     47.00  72.00   0.50    2.88    --  113.25 -77.00-150.00   50
 65  ω     49.00 100.00   0.50    2.88    --  113.25 -94.00 -30.00  102
 66  ω     90.00 115.00   0.50    2.88    --  113.25 -84.00-102.64   50
 67  ω    111.00 136.00   0.50    2.88    --  113.25  30.00-180.00   50
 68  ω     62.00  87.00   0.50    2.88    --  113.25 -77.00 150.00   50
 69  ω     57.00 105.00   0.50    2.88    --  113.25 -94.00 -90.00   96
 70  ω     55.00  90.00   0.50    2.88    --  113.25-125.00 -60.00   70
 71  ω     45.00  70.00   0.50    2.88    --  113.25 -94.00   0.00   50
 72  ω    111.00 170.00   0.50    2.88    --  113.25  15.00 -90.00  118
 73  ω     53.00 108.00   0.50    2.88    --  113.25-108.00 -91.70  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257217000
_diffrn_orient_matrix_UB_12      0.0997908000
_diffrn_orient_matrix_UB_13      0.0043593000
_diffrn_orient_matrix_UB_21      -0.1067933000
_diffrn_orient_matrix_UB_22      0.0268544000
_diffrn_orient_matrix_UB_23      0.0265230000
_diffrn_orient_matrix_UB_31      0.0033468000
_diffrn_orient_matrix_UB_32      -0.0135485000
_diffrn_orient_matrix_UB_33      0.0731659000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18851
_reflns_number_total             21372
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         21372
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+1.2948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          
;
 There were a number of electron density peaks attributed to disordered/diffuse
 solvent, consistent with 3 molecules of isopropyl ether per solvent void or
 1.5 molecules per formula unit. Attempts to model this were unsuccessful and
 so the contribution to the structure was modelled using the OLEX2 solvent mask
 routine.  One of the tetraphenylborate anions was disordered and refinement
 was carried out with the anion distributed over two different positions. Both
 components were restrained to have similar geometry with the ADP values of the
 each atom of each component constrained to be equal.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C73 \\sim C73A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C74 \\sim C74A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C75 \\sim C75A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C76 \\sim C76A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C77 \\sim C77A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C78 \\sim C78A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C79 \\sim C79A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C80 \\sim C80A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C81 \\sim C81A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C82 \\sim C82A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C83 \\sim C83A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C84 \\sim C84A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C85 \\sim C85A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C86 \\sim C86A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C87 \\sim C87A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C88 \\sim C88A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C89 \\sim C89A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C90 \\sim C90A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C91 \\sim C91A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C92 \\sim C92A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C93 \\sim C93A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C94 \\sim C94A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C95 \\sim C95A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C96 \\sim C96A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
2. Same fragment restrains
{C73, C74, C75, C76, C77, C78, C79, C80, C81, C82, C83, C84, C85, C86, C87,
C88, C89, C90, C91, C92, C93, C94, C95, C96, B1} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C73A, C74A, C75A, C76A, C77A, C78A, C79A, C80A, C81A, C82A, C83A, C84A, C85A,
C86A, C87A, C88A, C89A, C90A, C91A, C92A, C93A, C94A, C95A, C96A, B1A}
3. Others
 Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(H76A)=
 Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(C80A)=Sof(H80A)=
 Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=
 Sof(H84A)=Sof(C85A)=Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=
 Sof(H88A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(C92A)=
 Sof(H92A)=Sof(C93A)=Sof(H93A)=Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=
 Sof(C96A)=Sof(H96A)=Sof(B1A)=1-FVAR(1)
 Sof(C73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=Sof(C77)=
 Sof(H77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81)=
 Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(H84)=Sof(C85)=Sof(C86)=
 Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89)=Sof(C90)=
 Sof(H90)=Sof(C91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=
 Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=Sof(B1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
  C71(H71), C72(H72), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102),
 C104(H104), C105(H105), C106(H106), C107(H107), C108(H108), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C116(H116), C117(H117),
 C118(H118), C119(H119), C120(H120), C74(H74), C75(H75), C76(H76), C77(H77),
 C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87),
  C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95),
 C96(H96), C74A(H74A), C75A(H75A), C76A(H76A), C77A(H77A), C78A(H78A),
 C80A(H80A), C81A(H81A), C82A(H82A), C83A(H83A), C84A(H84A), C86A(H86A),
 C87A(H87A), C88A(H88A), C89A(H89A), C90A(H90A), C92A(H92A), C93A(H93A),
 C94A(H94A), C95A(H95A), C96A(H96A)
;
_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
Mn1 Mn 0.36064(2) 0.78191(2) 0.75538(2) 0.02698(6) Uani 1 1 d . . . . .
N1 N 0.45286(8) 0.82179(8) 0.78176(6) 0.0278(2) Uani 1 1 d . . . . .
N2 N 0.51045(8) 0.66664(8) 0.71481(6) 0.0282(2) Uani 1 1 d . . . . .
N3 N 0.35993(8) 0.85875(8) 0.65684(6) 0.0273(2) Uani 1 1 d . . . . .
N4 N 0.29096(8) 0.73744(8) 0.70495(6) 0.0284(2) Uani 1 1 d . . . . .
N5 N 0.21455(9) 0.89262(8) 0.81118(6) 0.0295(2) Uani 1 1 d . . . . .
N6 N 0.30946(9) 0.72160(9) 0.85559(6) 0.0314(2) Uani 1 1 d . . . . .
C1 C 0.54273(10) 0.76724(10) 0.75782(7) 0.0276(3) Uani 1 1 d . . . . .
C2 C 0.57420(10) 0.68218(9) 0.72060(6) 0.0267(3) Uani 1 1 d . . . . .
C3 C 0.67855(10) 0.63250(10) 0.69977(7) 0.0290(3) Uani 1 1 d . . . . .
C4 C 0.74789(11) 0.55414(10) 0.66220(7) 0.0335(3) Uani 1 1 d . . . . .
H4 H 0.730838 0.518758 0.644753 0.040 Uiso 1 1 calc R U . . .
C5 C 0.84467(11) 0.52816(11) 0.65048(8) 0.0381(3) Uani 1 1 d . . . . .
H5 H 0.892832 0.475325 0.623849 0.046 Uiso 1 1 calc R U . . .
C6 C 0.87136(11) 0.57724(11) 0.67656(8) 0.0361(3) Uani 1 1 d . . . . .
H6 H 0.937130 0.557168 0.668166 0.043 Uiso 1 1 calc R U . . .
C7 C 0.80188(10) 0.65707(11) 0.71565(7) 0.0321(3) Uani 1 1 d . . . . .
C8 C 0.81845(11) 0.71407(11) 0.74554(8) 0.0362(3) Uani 1 1 d . . . . .
H8 H 0.881978 0.698463 0.741248 0.043 Uiso 1 1 calc R U . . .
C9 C 0.74393(11) 0.79150(11) 0.78059(8) 0.0362(3) Uani 1 1 d . . . . .
H9 H 0.757279 0.827994 0.800399 0.043 Uiso 1 1 calc R U . . .
C10 C 0.64783(11) 0.81870(11) 0.78815(7) 0.0336(3) Uani 1 1 d . . . . .
H10 H 0.597380 0.873141 0.811846 0.040 Uiso 1 1 calc R U . . .
C11 C 0.62927(10) 0.76427(10) 0.76031(7) 0.0287(3) Uani 1 1 d . . . . .
C12 C 0.70641(10) 0.68353(10) 0.72518(7) 0.0291(3) Uani 1 1 d . . . . .
C13 C 0.42173(10) 0.90153(10) 0.81829(7) 0.0299(3) Uani 1 1 d . . . . .
C14 C 0.38483(11) 0.90329(11) 0.88858(8) 0.0363(3) Uani 1 1 d . . . . .
H14 H 0.380171 0.852491 0.911724 0.044 Uiso 1 1 calc R U . . .
C15 C 0.35498(13) 0.98003(13) 0.92439(9) 0.0448(4) Uani 1 1 d . . . . .
H15 H 0.332173 0.980982 0.972438 0.054 Uiso 1 1 calc R U . . .
C16 C 0.35827(13) 1.05493(13) 0.89052(10) 0.0479(4) Uani 1 1 d . . . . .
H16 H 0.336778 1.107657 0.915307 0.058 Uiso 1 1 calc R U . . .
C17 C 0.39286(13) 1.05371(12) 0.82034(10) 0.0449(4) Uani 1 1 d . . . . .
H17 H 0.394333 1.105755 0.797229 0.054 Uiso 1 1 calc R U . . .
C18 C 0.42522(11) 0.97668(11) 0.78401(8) 0.0367(3) Uani 1 1 d . . . . .
H18 H 0.449589 0.975367 0.736011 0.044 Uiso 1 1 calc R U . . .
C19 C 0.54225(10) 0.57981(10) 0.68777(7) 0.0290(3) Uani 1 1 d . . . . .
C20 C 0.55858(11) 0.56699(11) 0.61986(7) 0.0328(3) Uani 1 1 d . . . . .
H20 H 0.548528 0.616085 0.589566 0.039 Uiso 1 1 calc R U . . .
C21 C 0.58987(11) 0.48096(12) 0.59736(8) 0.0372(3) Uani 1 1 d . . . . .
H21 H 0.602879 0.470933 0.550891 0.045 Uiso 1 1 calc R U . . .
C22 C 0.60245(12) 0.40950(12) 0.64145(8) 0.0403(3) Uani 1 1 d . . . . .
H22 H 0.622545 0.351267 0.625505 0.048 Uiso 1 1 calc R U . . .
C23 C 0.58561(13) 0.42334(11) 0.70884(8) 0.0413(4) Uani 1 1 d . . . . .
H23 H 0.594491 0.374465 0.739283 0.050 Uiso 1 1 calc R U . . .
C24 C 0.55579(12) 0.50845(11) 0.73194(8) 0.0361(3) Uani 1 1 d . . . . .
H24 H 0.544608 0.517847 0.778184 0.043 Uiso 1 1 calc R U . . .
C25 C 0.31410(9) 0.84832(9) 0.62453(6) 0.0256(3) Uani 1 1 d . . . . .
C26 C 0.28335(9) 0.77576(9) 0.64829(7) 0.0265(3) Uani 1 1 d . . . . .
C27 C 0.25183(9) 0.76486(10) 0.59566(7) 0.0276(3) Uani 1 1 d . . . . .
C28 C 0.22557(10) 0.70486(10) 0.58460(7) 0.0307(3) Uani 1 1 d . . . . .
H28 H 0.220362 0.660955 0.617225 0.037 Uiso 1 1 calc R U . . .
C29 C 0.20661(11) 0.71048(11) 0.52332(8) 0.0349(3) Uani 1 1 d . . . . .
H29 H 0.189683 0.668727 0.514813 0.042 Uiso 1 1 calc R U . . .
C30 C 0.21187(11) 0.77447(11) 0.47561(8) 0.0354(3) Uani 1 1 d . . . . .
H30 H 0.198263 0.776168 0.435243 0.042 Uiso 1 1 calc R U . . .
C31 C 0.23743(10) 0.83803(10) 0.48605(7) 0.0324(3) Uani 1 1 d . . . . .
C32 C 0.24689(12) 0.90628(11) 0.44127(7) 0.0363(3) Uani 1 1 d . . . . .
H32 H 0.234470 0.913743 0.399554 0.044 Uiso 1 1 calc R U . . .
C33 C 0.27413(12) 0.96191(11) 0.45818(7) 0.0362(3) Uani 1 1 d . . . . .
H33 H 0.278229 1.008397 0.428009 0.043 Uiso 1 1 calc R U . . .
C34 C 0.29619(11) 0.95261(10) 0.51856(7) 0.0318(3) Uani 1 1 d . . . . .
H34 H 0.315133 0.991725 0.528745 0.038 Uiso 1 1 calc R U . . .
C35 C 0.28954(10) 0.88537(10) 0.56230(7) 0.0282(3) Uani 1 1 d . . . . .
C36 C 0.25747(10) 0.83056(10) 0.54647(7) 0.0283(3) Uani 1 1 d . . . . .
C37 C 0.39649(10) 0.92178(10) 0.63310(7) 0.0269(3) Uani 1 1 d . . . . .
C38 C 0.33618(10) 1.01442(10) 0.64015(7) 0.0295(3) Uani 1 1 d . . . . .
H38 H 0.269090 1.037647 0.658786 0.035 Uiso 1 1 calc R U . . .
C39 C 0.37474(11) 1.07309(10) 0.61970(7) 0.0315(3) Uani 1 1 d . . . . .
H39 H 0.333956 1.136601 0.625101 0.038 Uiso 1 1 calc R U . . .
C40 C 0.47279(11) 1.03889(10) 0.59139(7) 0.0325(3) Uani 1 1 d . . . . .
H40 H 0.498956 1.079039 0.577334 0.039 Uiso 1 1 calc R U . . .
C41 C 0.53238(10) 0.94636(11) 0.58363(7) 0.0326(3) Uani 1 1 d . . . . .
H41 H 0.599277 0.923295 0.563474 0.039 Uiso 1 1 calc R U . . .
C42 C 0.49487(10) 0.88682(10) 0.60522(7) 0.0292(3) Uani 1 1 d . . . . .
H42 H 0.535849 0.823290 0.600962 0.035 Uiso 1 1 calc R U . . .
C43 C 0.25630(11) 0.67292(10) 0.72921(7) 0.0296(3) Uani 1 1 d . . . . .
C44 C 0.16203(11) 0.70418(11) 0.77008(8) 0.0360(3) Uani 1 1 d . . . . .
H44 H 0.121143 0.766916 0.780409 0.043 Uiso 1 1 calc R U . . .
C45 C 0.12823(13) 0.64218(13) 0.79573(8) 0.0427(4) Uani 1 1 d . . . . .
H45 H 0.063981 0.662773 0.823778 0.051 Uiso 1 1 calc R U . . .
C46 C 0.18794(13) 0.55089(12) 0.78048(8) 0.0416(4) Uani 1 1 d . . . . .
H46 H 0.164618 0.508942 0.798017 0.050 Uiso 1 1 calc R U . . .
C47 C 0.28186(13) 0.52054(11) 0.73959(8) 0.0389(3) Uani 1 1 d . . . . .
H47 H 0.322528 0.457878 0.728842 0.047 Uiso 1 1 calc R U . . .
C48 C 0.31683(12) 0.58175(11) 0.71418(8) 0.0344(3) Uani 1 1 d . . . . .
H48 H 0.381441 0.560987 0.686890 0.041 Uiso 1 1 calc R U . . .
C49 C 0.16775(10) 0.86471(10) 0.86266(7) 0.0304(3) Uani 1 1 d . . . . .
C50 C 0.22002(11) 0.76937(10) 0.88687(7) 0.0303(3) Uani 1 1 d . . . . .
C51 C 0.14945(11) 0.75600(11) 0.94556(7) 0.0347(3) Uani 1 1 d . . . . .
C52 C 0.15179(14) 0.68561(13) 0.98907(8) 0.0427(4) Uani 1 1 d . . . . .
H52 H 0.208974 0.629823 0.984251 0.051 Uiso 1 1 calc R U . . .
C53 C 0.06627(15) 0.69931(14) 1.04104(8) 0.0500(4) Uani 1 1 d . . . . .
H53 H 0.066820 0.651261 1.070958 0.060 Uiso 1 1 calc R U . . .
C54 C -0.01720(14) 0.77915(15) 1.04984(8) 0.0491(4) Uani 1 1 d . . . . .
H54 H -0.072785 0.785031 1.085374 0.059 Uiso 1 1 calc R U . . .
C55 C -0.02193(13) 0.85294(13) 1.00686(8) 0.0424(4) Uani 1 1 d . . . . .
C56 C -0.10225(12) 0.93866(14) 1.01007(8) 0.0459(4) Uani 1 1 d . . . . .
H56 H -0.161152 0.951146 1.044209 0.055 Uiso 1 1 calc R U . . .
C57 C -0.09669(12) 1.00453(14) 0.96454(8) 0.0445(4) Uani 1 1 d . . . . .
H57 H -0.151994 1.061712 0.968113 0.053 Uiso 1 1 calc R U . . .
C58 C -0.01068(11) 0.98939(12) 0.91244(8) 0.0383(3) Uani 1 1 d . . . . .
H58 H -0.007837 1.035677 0.881569 0.046 Uiso 1 1 calc R U . . .
C59 C 0.06879(11) 0.90574(11) 0.90771(7) 0.0334(3) Uani 1 1 d . . . . .
C60 C 0.06304(11) 0.83844(12) 0.95509(7) 0.0356(3) Uani 1 1 d . . . . .
C61 C 0.16559(10) 0.98253(10) 0.78778(7) 0.0300(3) Uani 1 1 d . . . . .
C62 C 0.10714(11) 1.00026(11) 0.74896(8) 0.0362(3) Uani 1 1 d . . . . .
H62 H 0.099218 0.953266 0.737919 0.043 Uiso 1 1 calc R U . . .
C63 C 0.06061(12) 1.08766(13) 0.72660(8) 0.0421(4) Uani 1 1 d . . . . .
H63 H 0.020327 1.100679 0.700296 0.051 Uiso 1 1 calc R U . . .
C64 C 0.07280(12) 1.15584(12) 0.74257(8) 0.0431(4) Uani 1 1 d . . . . .
H64 H 0.039557 1.215743 0.728118 0.052 Uiso 1 1 calc R U . . .
C65 C 0.13319(12) 1.13714(11) 0.77949(8) 0.0391(3) Uani 1 1 d . . . . .
H65 H 0.142572 1.183786 0.789330 0.047 Uiso 1 1 calc R U . . .
C66 C 0.18006(11) 1.04994(11) 0.80214(7) 0.0333(3) Uani 1 1 d . . . . .
H66 H 0.221759 1.036724 0.827306 0.040 Uiso 1 1 calc R U . . .
C67 C 0.36371(11) 0.63199(11) 0.87634(7) 0.0340(3) Uani 1 1 d . . . . .
C68 C 0.43982(12) 0.61467(12) 0.89712(8) 0.0409(4) Uani 1 1 d . . . . .
H68 H 0.453043 0.661929 0.899410 0.049 Uiso 1 1 calc R U . . .
C69 C 0.49641(14) 0.52677(15) 0.91454(9) 0.0539(5) Uani 1 1 d . . . . .
H69 H 0.547427 0.514426 0.930130 0.065 Uiso 1 1 calc R U . . .
C70 C 0.47904(16) 0.45766(15) 0.90937(10) 0.0606(6) Uani 1 1 d . . . . .
H70 H 0.518449 0.397919 0.920954 0.073 Uiso 1 1 calc R U . . .
C71 C 0.40430(16) 0.47498(13) 0.88732(10) 0.0545(5) Uani 1 1 d . . . . .
H71 H 0.393053 0.427000 0.883277 0.065 Uiso 1 1 calc R U . . .
C72 C 0.34572(13) 0.56251(12) 0.87111(8) 0.0415(4) Uani 1 1 d . . . . .
H72 H 0.293861 0.574759 0.856584 0.050 Uiso 1 1 calc R U . . .
C97 C 0.13116(10) 0.49258(10) 0.59269(7) 0.0293(3) Uani 1 1 d . . . . .
C98 C 0.10505(10) 0.56229(10) 0.63614(8) 0.0327(3) Uani 1 1 d . . . . .
H98 H 0.130257 0.546694 0.672715 0.039 Uiso 1 1 calc R U . . .
C99 C 0.04432(11) 0.65261(11) 0.62810(8) 0.0367(3) Uani 1 1 d . . . . .
H99 H 0.029775 0.697251 0.658338 0.044 Uiso 1 1 calc R U . . .
C100 C 0.00463(11) 0.67797(11) 0.57581(9) 0.0404(4) Uani 1 1 d . . . . .
H100 H -0.037054 0.739676 0.569928 0.048 Uiso 1 1 calc R U . . .
C101 C 0.02721(11) 0.61130(11) 0.53251(8) 0.0391(3) Uani 1 1 d . . . . .
H101 H 0.000213 0.627329 0.496862 0.047 Uiso 1 1 calc R U . . .
C102 C 0.08925(10) 0.52084(11) 0.54085(8) 0.0338(3) Uani 1 1 d . . . . .
H102 H 0.103717 0.476644 0.510255 0.041 Uiso 1 1 calc R U . . .
C103 C 0.20145(10) 0.31718(10) 0.56280(7) 0.0310(3) Uani 1 1 d . . . . .
C104 C 0.15703(12) 0.26468(11) 0.59471(8) 0.0368(3) Uani 1 1 d . . . . .
H104 H 0.129953 0.268884 0.642576 0.044 Uiso 1 1 calc R U . . .
C105 C 0.15065(13) 0.20654(12) 0.55960(9) 0.0414(4) Uani 1 1 d . . . . .
H105 H 0.120408 0.171678 0.583596 0.050 Uiso 1 1 calc R U . . .
C106 C 0.18835(12) 0.19946(11) 0.48973(9) 0.0413(4) Uani 1 1 d . . . . .
H106 H 0.183950 0.160196 0.465378 0.050 Uiso 1 1 calc R U . . .
C107 C 0.23267(12) 0.25071(11) 0.45587(8) 0.0393(3) Uani 1 1 d . . . . .
H107 H 0.258599 0.246889 0.407925 0.047 Uiso 1 1 calc R U . . .
C108 C 0.23919(11) 0.30751(11) 0.49189(8) 0.0350(3) Uani 1 1 d . . . . .
H108 H 0.270516 0.341354 0.467607 0.042 Uiso 1 1 calc R U . . .
C109 C 0.31691(10) 0.37482(10) 0.57375(7) 0.0300(3) Uani 1 1 d . . . . .
C110 C 0.33730(11) 0.44421(11) 0.57584(7) 0.0332(3) Uani 1 1 d . . . . .
H110 H 0.285641 0.503232 0.589451 0.040 Uiso 1 1 calc R U . . .
C111 C 0.42983(11) 0.43063(11) 0.55889(8) 0.0360(3) Uani 1 1 d . . . . .
H111 H 0.440153 0.479745 0.561471 0.043 Uiso 1 1 calc R U . . .
C112 C 0.50691(11) 0.34574(11) 0.53826(8) 0.0362(3) Uani 1 1 d . . . . .
H112 H 0.570282 0.335947 0.526712 0.043 Uiso 1 1 calc R U . . .
C113 C 0.48993(11) 0.27537(11) 0.53476(8) 0.0368(3) Uani 1 1 d . . . . .
H113 H 0.542076 0.216695 0.520713 0.044 Uiso 1 1 calc R U . . .
C114 C 0.39710(10) 0.28998(10) 0.55165(7) 0.0331(3) Uani 1 1 d . . . . .
H114 H 0.387468 0.240739 0.548135 0.040 Uiso 1 1 calc R U . . .
C115 C 0.18460(10) 0.36726(10) 0.68494(7) 0.0309(3) Uani 1 1 d . . . . .
C116 C 0.09095(12) 0.39429(12) 0.72764(8) 0.0390(3) Uani 1 1 d . . . . .
H116 H 0.040880 0.421738 0.708104 0.047 Uiso 1 1 calc R U . . .
C117 C 0.06802(13) 0.38276(12) 0.79720(8) 0.0437(4) Uani 1 1 d . . . . .
H117 H 0.003339 0.402882 0.824079 0.052 Uiso 1 1 calc R U . . .
C118 C 0.13907(14) 0.34205(12) 0.82754(8) 0.0427(4) Uani 1 1 d . . . . .
H118 H 0.123750 0.334883 0.875170 0.051 Uiso 1 1 calc R U . . .
C119 C 0.23293(13) 0.31199(11) 0.78698(8) 0.0402(3) Uani 1 1 d . . . . .
H119 H 0.282789 0.282788 0.806723 0.048 Uiso 1 1 calc R U . . .
C120 C 0.25444(12) 0.32446(10) 0.71724(8) 0.0350(3) Uani 1 1 d . . . . .
H120 H 0.319394 0.302930 0.690521 0.042 Uiso 1 1 calc R U . . .
B2 B 0.20795(11) 0.38745(11) 0.60284(8) 0.0292(3) Uani 1 1 d . . . . .
C73 C 0.2638(6) 0.8699(5) 0.1442(3) 0.0382(12) Uani 0.646(4) 1 d D U P A 1
C74 C 0.3439(7) 0.8303(7) 0.0870(4) 0.0481(16) Uani 0.646(4) 1 d D U P A 1
H74 H 0.393743 0.844971 0.077762 0.058 Uiso 0.646(4) 1 calc R U P A 1
C75 C 0.3541(8) 0.7710(8) 0.0433(4) 0.0432(15) Uani 0.646(4) 1 d D U P A 1
H75 H 0.408463 0.748136 0.004005 0.052 Uiso 0.646(4) 1 calc R U P A 1
C76 C 0.2853(10) 0.7453(12) 0.0569(7) 0.0508(19) Uani 0.646(4) 1 d D U P A 1
H76 H 0.294878 0.699214 0.030478 0.061 Uiso 0.646(4) 1 calc R U P A 1
C77 C 0.2013(10) 0.7878(10) 0.1100(6) 0.051(2) Uani 0.646(4) 1 d D U P A 1
H77 H 0.149920 0.776231 0.116595 0.062 Uiso 0.646(4) 1 calc R U P A 1
C78 C 0.1925(7) 0.8474(7) 0.1538(4) 0.0432(15) Uani 0.646(4) 1 d D U P A 1
H78 H 0.135933 0.873432 0.191267 0.052 Uiso 0.646(4) 1 calc R U P A 1
C79 C 0.3458(6) 0.8930(6) 0.2260(5) 0.0392(14) Uani 0.646(4) 1 d D U P A 1
C80 C 0.4040(13) 0.8002(7) 0.2305(11) 0.0608(16) Uani 0.646(4) 1 d D U P A 1
H80 H 0.394468 0.759264 0.212282 0.073 Uiso 0.646(4) 1 calc R U P A 1
C81 C 0.4760(9) 0.7649(7) 0.2609(8) 0.067(2) Uani 0.646(4) 1 d D U P A 1
H81 H 0.519467 0.701922 0.257804 0.081 Uiso 0.646(4) 1 calc R U P A 1
C82 C 0.4834(7) 0.8221(7) 0.2952(6) 0.060(2) Uani 0.646(4) 1 d D U P A 1
H82 H 0.529165 0.798445 0.318442 0.072 Uiso 0.646(4) 1 calc R U P A 1
C83 C 0.4239(8) 0.9136(6) 0.2954(7) 0.050(2) Uani 0.646(4) 1 d D U P A 1
H83 H 0.429485 0.953911 0.317811 0.060 Uiso 0.646(4) 1 calc R U P A 1
C84 C 0.3567(9) 0.9464(7) 0.2635(8) 0.0437(17) Uani 0.646(4) 1 d D U P A 1
H84 H 0.314355 1.009640 0.266663 0.052 Uiso 0.646(4) 1 calc R U P A 1
C85 C 0.1623(3) 0.9780(3) 0.2577(3) 0.0451(10) Uani 0.646(4) 1 d D U P A 1
C86 C 0.1437(4) 0.9157(3) 0.3038(3) 0.0467(12) Uani 0.646(4) 1 d D U P A 1
H86 H 0.185741 0.853104 0.293605 0.056 Uiso 0.646(4) 1 calc R U P A 1
C87 C 0.0673(4) 0.9401(4) 0.3639(2) 0.0604(12) Uani 0.646(4) 1 d D U P A 1
H87 H 0.057502 0.894942 0.392854 0.072 Uiso 0.646(4) 1 calc R U P A 1
C88 C 0.0062(4) 1.0303(4) 0.3806(3) 0.0742(18) Uani 0.646(4) 1 d D U P A 1
H88 H -0.045673 1.048200 0.421570 0.089 Uiso 0.646(4) 1 calc R U P A 1
C89 C 0.0216(5) 1.0948(4) 0.3367(5) 0.111(3) Uani 0.646(4) 1 d D U P A 1
H89 H -0.019690 1.157287 0.347940 0.133 Uiso 0.646(4) 1 calc R U P A 1
C90 C 0.0968(3) 1.0689(3) 0.2766(4) 0.0783(18) Uani 0.646(4) 1 d D U P A 1
H90 H 0.104255 1.114567 0.246939 0.094 Uiso 0.646(4) 1 calc R U P A 1
C91 C 0.2667(4) 1.0219(2) 0.1408(2) 0.0463(11) Uani 0.646(4) 1 d D U P A 1
C92 C 0.1917(4) 1.0871(3) 0.1174(3) 0.0767(15) Uani 0.646(4) 1 d D U P A 1
H92 H 0.134227 1.083528 0.130939 0.092 Uiso 0.646(4) 1 calc R U P A 1
C93 C 0.1975(9) 1.1576(7) 0.0748(5) 0.114(4) Uani 0.646(4) 1 d D U P A 1
H93 H 0.142238 1.205599 0.065692 0.136 Uiso 0.646(4) 1 calc R U P A 1
C94 C 0.2843(6) 1.1562(3) 0.0465(2) 0.093(2) Uani 0.646(4) 1 d D U P A 1
H94 H 0.289601 1.200789 0.014636 0.112 Uiso 0.646(4) 1 calc R U P A 1
C95 C 0.3651(5) 1.0901(3) 0.06373(19) 0.0743(15) Uani 0.646(4) 1 d D U P A 1
H95 H 0.424939 1.089137 0.044475 0.089 Uiso 0.646(4) 1 calc R U P A 1
C96 C 0.3535(4) 1.0254(3) 0.11064(18) 0.0497(9) Uani 0.646(4) 1 d D U P A 1
H96 H 0.407560 0.980852 0.123104 0.060 Uiso 0.646(4) 1 calc R U P A 1
B1 B 0.2581(4) 0.9421(3) 0.1924(3) 0.0397(11) Uani 0.646(4) 1 d D . P A 1
C73A C 0.2528(12) 0.8599(10) 0.1592(6) 0.048(3) Uani 0.354(4) 1 d D U P A 2
C74A C 0.3361(13) 0.8224(13) 0.1034(7) 0.047(3) Uani 0.354(4) 1 d D U P A 2
H74A H 0.384819 0.837790 0.096873 0.057 Uiso 0.354(4) 1 calc R U P A 2
C75A C 0.3489(16) 0.7637(15) 0.0578(8) 0.044(3) Uani 0.354(4) 1 d D U P A 2
H75A H 0.408466 0.735435 0.023154 0.053 Uiso 0.354(4) 1 calc R U P A 2
C76A C 0.2773(18) 0.745(2) 0.0613(13) 0.045(2) Uani 0.354(4) 1 d D U P A 2
H76A H 0.281340 0.714614 0.025453 0.054 Uiso 0.354(4) 1 calc R U P A 2
C77A C 0.1989(18) 0.7739(19) 0.1196(12) 0.055(3) Uani 0.354(4) 1 d D U P A 2
H77A H 0.153495 0.753438 0.128332 0.065 Uiso 0.354(4) 1 calc R U P A 2
C78A C 0.1872(14) 0.8324(14) 0.1650(9) 0.048(3) Uani 0.354(4) 1 d D U P A 2
H78A H 0.130275 0.854828 0.202515 0.057 Uiso 0.354(4) 1 calc R U P A 2
C79A C 0.3278(12) 0.9010(12) 0.2346(11) 0.044(3) Uani 0.354(4) 1 d D U P A 2
C80A C 0.400(2) 0.8115(13) 0.228(2) 0.058(3) Uani 0.354(4) 1 d D U P A 2
H80A H 0.408403 0.771573 0.196584 0.070 Uiso 0.354(4) 1 calc R U P A 2
C81A C 0.4604(16) 0.7804(12) 0.2680(15) 0.056(3) Uani 0.354(4) 1 d D U P A 2
H81A H 0.496230 0.717604 0.274978 0.067 Uiso 0.354(4) 1 calc R U P A 2
C82A C 0.4661(14) 0.8440(12) 0.2971(12) 0.053(2) Uani 0.354(4) 1 d D U P A 2
H82A H 0.511490 0.824362 0.320236 0.064 Uiso 0.354(4) 1 calc R U P A 2
C83A C 0.4076(13) 0.9346(12) 0.2931(12) 0.041(2) Uani 0.354(4) 1 d D U P A 2
H83A H 0.413684 0.977660 0.311840 0.049 Uiso 0.354(4) 1 calc R U P A 2
C84A C 0.3405(16) 0.9621(11) 0.2620(12) 0.033(2) Uani 0.354(4) 1 d D U P A 2
H84A H 0.300690 1.025075 0.258625 0.039 Uiso 0.354(4) 1 calc R U P A 2
C85A C 0.1461(6) 0.9594(7) 0.2804(5) 0.052(2) Uani 0.354(4) 1 d D U P A 2
C86A C 0.1334(8) 0.8885(8) 0.3186(6) 0.056(2) Uani 0.354(4) 1 d D U P A 2
H86A H 0.173296 0.828156 0.301333 0.068 Uiso 0.354(4) 1 calc R U P A 2
C87A C 0.0621(7) 0.9060(8) 0.3824(5) 0.073(2) Uani 0.354(4) 1 d D U P A 2
H87A H 0.054493 0.857253 0.407112 0.087 Uiso 0.354(4) 1 calc R U P A 2
C88A C 0.0042(7) 0.9915(8) 0.4088(5) 0.085(3) Uani 0.354(4) 1 d D U P A 2
H88A H -0.042955 1.002728 0.452006 0.102 Uiso 0.354(4) 1 calc R U P A 2
C89A C 0.0155(12) 1.0638(10) 0.3706(9) 0.119(5) Uani 0.354(4) 1 d D U P A 2
H89A H -0.026543 1.124327 0.387031 0.142 Uiso 0.354(4) 1 calc R U P A 2
C90A C 0.0863(7) 1.0462(7) 0.3108(6) 0.082(3) Uani 0.354(4) 1 d D U P A 2
H90A H 0.096132 1.094928 0.288200 0.098 Uiso 0.354(4) 1 calc R U P A 2
C91A C 0.2214(7) 1.0238(5) 0.1628(4) 0.0581(19) Uani 0.354(4) 1 d D U P A 2
C92A C 0.1328(8) 1.0886(5) 0.1548(5) 0.090(2) Uani 0.354(4) 1 d D U P A 2
H92A H 0.076918 1.084517 0.181125 0.108 Uiso 0.354(4) 1 calc R U P A 2
C93A C 0.1254(11) 1.1597(7) 0.1084(6) 0.124(5) Uani 0.354(4) 1 d D U P A 2
H93A H 0.065237 1.209872 0.109159 0.149 Uiso 0.354(4) 1 calc R U P A 2
C94A C 0.2075(13) 1.1533(12) 0.0627(9) 0.094(3) Uani 0.354(4) 1 d D U P A 2
H94A H 0.204096 1.185188 0.021674 0.113 Uiso 0.354(4) 1 calc R U P A 2
C95A C 0.2973(9) 1.1027(6) 0.0723(4) 0.086(2) Uani 0.354(4) 1 d D U P A 2
H95A H 0.349522 1.113998 0.049468 0.103 Uiso 0.354(4) 1 calc R U P A 2
C96A C 0.3019(9) 1.0323(6) 0.1200(4) 0.061(3) Uani 0.354(4) 1 d D U P A 2
H96A H 0.362831 0.988385 0.123245 0.073 Uiso 0.354(4) 1 calc R U P A 2
B1A B 0.2341(8) 0.9362(8) 0.2097(6) 0.056(3) Uani 0.354(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.2428(12) . ?
Mn1 N2 2.2628(12) . ?
Mn1 N3 2.2752(11) . ?
Mn1 N4 2.2681(12) . ?
Mn1 N5 2.2634(12) . ?
Mn1 N6 2.2816(12) . ?
N1 C1 1.2863(18) . ?
N1 C13 1.4319(18) . ?
N2 C2 1.2857(18) . ?
N2 C19 1.4360(18) . ?
N3 C25 1.2855(18) . ?
N3 C37 1.4393(17) . ?
N4 C26 1.2841(18) . ?
N4 C43 1.4415(17) . ?
N5 C49 1.2851(18) . ?
N5 C61 1.4363(19) . ?
N6 C50 1.286(2) . ?
N6 C67 1.430(2) . ?
C1 C2 1.516(2) . ?
C1 C11 1.4684(19) . ?
C2 C3 1.4641(19) . ?
C3 C4 1.385(2) . ?
C3 C12 1.416(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.415(2) . ?
C7 C8 1.418(2) . ?
C7 C12 1.399(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(2) . ?
C11 C12 1.419(2) . ?
C13 C14 1.393(2) . ?
C13 C18 1.386(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(2) . ?
C19 C24 1.383(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.5237(18) . ?
C25 C35 1.4677(19) . ?
C26 C27 1.4610(19) . ?
C27 C28 1.380(2) . ?
C27 C36 1.418(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.416(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.423(2) . ?
C31 C32 1.416(2) . ?
C31 C36 1.402(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.414(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(2) . ?
C35 C36 1.420(2) . ?
C37 C38 1.387(2) . ?
C37 C42 1.3922(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 C48 1.382(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.519(2) . ?
C49 C59 1.467(2) . ?
C50 C51 1.4750(19) . ?
C51 C52 1.383(2) . ?
C51 C60 1.416(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.417(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.370(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.414(3) . ?
C55 C56 1.410(3) . ?
C55 C60 1.405(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.418(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(2) . ?
C59 C60 1.416(2) . ?
C61 C62 1.394(2) . ?
C61 C66 1.385(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(2) . ?
C67 C72 1.391(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.377(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(3) . ?
C72 H72 0.9500 . ?
C97 C98 1.408(2) . ?
C97 C102 1.404(2) . ?
C97 B2 1.646(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.392(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.386(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.395(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(2) . ?
C103 C108 1.407(2) . ?
C103 B2 1.636(2) . ?
C104 H104 0.9500 . ?
C104 C105 1.392(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.385(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.388(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.387(2) . ?
C108 H108 0.9500 . ?
C109 C110 1.399(2) . ?
C109 C114 1.406(2) . ?
C109 B2 1.648(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.391(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.384(2) . ?
C112 H112 0.9500 . ?
C112 C113 1.384(2) . ?
C113 H113 0.9500 . ?
C113 C114 1.390(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.402(2) . ?
C115 C120 1.398(2) . ?
C115 B2 1.656(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.389(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.385(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.385(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.395(2) . ?
C120 H120 0.9500 . ?
C73 C74 1.403(7) . ?
C73 C78 1.389(7) . ?
C73 B1 1.664(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.381(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.373(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.399(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.397(8) . ?
C79 C84 1.409(7) . ?
C79 B1 1.655(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.402(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.377(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.373(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.362(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.403(6) . ?
C85 C90 1.402(6) . ?
C85 B1 1.624(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.396(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.376(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.391(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.387(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.401(5) . ?
C91 C96 1.420(6) . ?
C91 B1 1.636(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.405(12) . ?
C93 H93 0.9500 . ?
C93 C94 1.377(15) . ?
C94 H94 0.9500 . ?
C94 C95 1.404(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.403(5) . ?
C96 H96 0.9500 . ?
C73A C74A 1.406(12) . ?
C73A C78A 1.377(12) . ?
C73A B1A 1.647(12) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.384(12) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.379(13) . ?
C76A H76A 0.9500 . ?
C76A C77A 1.389(13) . ?
C77A H77A 0.9500 . ?
C77A C78A 1.386(13) . ?
C78A H78A 0.9500 . ?
C79A C80A 1.392(13) . ?
C79A C84A 1.402(12) . ?
C79A B1A 1.647(12) . ?
C80A H80A 0.9500 . ?
C80A C81A 1.404(13) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.384(12) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.367(13) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.360(12) . ?
C84A H84A 0.9500 . ?
C85A C86A 1.410(10) . ?
C85A C90A 1.408(11) . ?
C85A B1A 1.633(12) . ?
C86A H86A 0.9500 . ?
C86A C87A 1.414(11) . ?
C87A H87A 0.9500 . ?
C87A C88A 1.361(13) . ?
C88A H88A 0.9500 . ?
C88A C89A 1.420(15) . ?
C89A H89A 0.9500 . ?
C89A C90A 1.355(15) . ?
C90A H90A 0.9500 . ?
C91A C92A 1.409(11) . ?
C91A C96A 1.419(11) . ?
C91A B1A 1.617(12) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.415(13) . ?
C93A H93A 0.9500 . ?
C93A C94A 1.36(2) . ?
C94A H94A 0.9500 . ?
C94A C95A 1.404(17) . ?
C95A H95A 0.9500 . ?
C95A C96A 1.426(10) . ?
C96A H96A 0.9500 . ?

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 Mn1 N2 75.34(4) . . ?
N1 Mn1 N3 95.76(4) . . ?
N1 Mn1 N4 167.10(4) . . ?
N1 Mn1 N5 100.02(4) . . ?
N1 Mn1 N6 99.75(4) . . ?
N2 Mn1 N3 95.88(4) . . ?
N2 Mn1 N4 96.60(4) . . ?
N2 Mn1 N5 171.42(4) . . ?
N2 Mn1 N6 99.40(4) . . ?
N3 Mn1 N6 160.51(4) . . ?
N4 Mn1 N3 74.78(4) . . ?
N4 Mn1 N6 91.42(4) . . ?
N5 Mn1 N3 91.74(4) . . ?
N5 Mn1 N4 89.19(4) . . ?
N5 Mn1 N6 74.05(4) . . ?
C1 N1 Mn1 113.85(9) . . ?
C1 N1 C13 119.27(12) . . ?
C13 N1 Mn1 126.80(9) . . ?
C2 N2 Mn1 112.87(10) . . ?
C2 N2 C19 117.32(12) . . ?
C19 N2 Mn1 129.72(9) . . ?
C25 N3 Mn1 113.59(9) . . ?
C25 N3 C37 119.87(12) . . ?
C37 N3 Mn1 126.22(9) . . ?
C26 N4 Mn1 113.65(9) . . ?
C26 N4 C43 118.79(12) . . ?
C43 N4 Mn1 127.57(9) . . ?
C49 N5 Mn1 113.72(10) . . ?
C49 N5 C61 118.81(13) . . ?
C61 N5 Mn1 126.37(9) . . ?
C50 N6 Mn1 113.15(10) . . ?
C50 N6 C67 121.21(12) . . ?
C67 N6 Mn1 124.49(9) . . ?
N1 C1 C2 118.48(12) . . ?
N1 C1 C11 134.36(13) . . ?
C11 C1 C2 107.09(12) . . ?
N2 C2 C1 119.04(12) . . ?
N2 C2 C3 133.81(13) . . ?
C3 C2 C1 107.13(11) . . ?
C4 C3 C2 134.66(14) . . ?
C4 C3 C12 119.40(13) . . ?
C12 C3 C2 105.91(12) . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.30(14) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.01(15) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.78(14) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 127.07(14) . . ?
C12 C7 C6 116.64(14) . . ?
C12 C7 C8 116.28(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.91(14) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.12(14) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.38(14) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C1 135.08(14) . . ?
C10 C11 C12 119.24(13) . . ?
C12 C11 C1 105.67(12) . . ?
C3 C12 C11 114.16(12) . . ?
C7 C12 C3 122.82(14) . . ?
C7 C12 C11 123.02(13) . . ?
C14 C13 N1 118.85(13) . . ?
C18 C13 N1 120.43(13) . . ?
C18 C13 C14 120.68(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.25(16) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.21(16) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.32(16) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.06(16) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.41(15) . . ?
C17 C18 H18 120.3 . . ?
C20 C19 N2 121.88(13) . . ?
C24 C19 N2 117.53(13) . . ?
C24 C19 C20 120.59(14) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.56(14) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.13(14) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.63(15) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.99(15) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.08(14) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N3 C25 C26 118.06(12) . . ?
N3 C25 C35 134.63(12) . . ?
C35 C25 C26 107.00(11) . . ?
N4 C26 C25 119.01(12) . . ?
N4 C26 C27 134.14(13) . . ?
C27 C26 C25 106.84(11) . . ?
C28 C27 C26 134.24(13) . . ?
C28 C27 C36 119.54(13) . . ?
C36 C27 C26 106.11(12) . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.23(14) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.21(14) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.82(14) . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 126.91(14) . . ?
C36 C31 C30 116.21(14) . . ?
C36 C31 C32 116.86(14) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.04(14) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.69(14) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.35(14) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C25 135.27(13) . . ?
C34 C35 C36 119.07(13) . . ?
C36 C35 C25 105.54(12) . . ?
C27 C36 C35 114.08(12) . . ?
C31 C36 C27 122.98(13) . . ?
C31 C36 C35 122.88(13) . . ?
C38 C37 N3 121.22(12) . . ?
C38 C37 C42 120.87(12) . . ?
C42 C37 N3 117.86(12) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.48(13) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.08(14) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.07(13) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.42(13) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 119.06(13) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 N4 118.46(13) . . ?
C48 C43 N4 120.43(13) . . ?
C48 C43 C44 121.06(13) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.15(15) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.26(15) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.04(14) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.26(16) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.20(15) . . ?
C43 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
N5 C49 C50 118.45(13) . . ?
N5 C49 C59 134.03(15) . . ?
C59 C49 C50 107.52(12) . . ?
N6 C50 C49 118.08(12) . . ?
N6 C50 C51 135.37(14) . . ?
C51 C50 C49 106.54(13) . . ?
C52 C51 C50 134.89(16) . . ?
C52 C51 C60 119.21(15) . . ?
C60 C51 C50 105.89(13) . . ?
C51 C52 H52 121.0 . . ?
C51 C52 C53 117.92(18) . . ?
C53 C52 H52 121.0 . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.58(17) . . ?
C54 C53 H53 118.7 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.04(16) . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 127.23(16) . . ?
C60 C55 C54 115.97(17) . . ?
C60 C55 C56 116.80(16) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.06(15) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.80(17) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.8 . . ?
C59 C58 C57 118.33(16) . . ?
C59 C58 H58 120.8 . . ?
C58 C59 C49 134.68(15) . . ?
C58 C59 C60 119.69(14) . . ?
C60 C59 C49 105.62(14) . . ?
C51 C60 C59 114.42(13) . . ?
C55 C60 C51 123.27(15) . . ?
C55 C60 C59 122.31(16) . . ?
C62 C61 N5 119.96(13) . . ?
C66 C61 N5 119.21(13) . . ?
C66 C61 C62 120.78(14) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.09(15) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.21(16) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.37(16) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.88(16) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 119.61(15) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 N6 117.95(15) . . ?
C68 C67 C72 120.73(16) . . ?
C72 C67 N6 121.15(14) . . ?
C67 C68 H68 120.6 . . ?
C67 C68 C69 118.88(18) . . ?
C69 C68 H68 120.6 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.62(19) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.9 . . ?
C69 C70 C71 120.22(18) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.1(2) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.3 . . ?
C71 C72 C67 119.43(18) . . ?
C71 C72 H72 120.3 . . ?
C98 C97 B2 120.59(13) . . ?
C102 C97 C98 114.97(14) . . ?
C102 C97 B2 124.42(13) . . ?
C97 C98 H98 118.4 . . ?
C99 C98 C97 123.17(15) . . ?
C99 C98 H98 118.4 . . ?
C98 C99 H99 119.9 . . ?
C98 C99 C100 120.12(15) . . ?
C100 C99 H99 119.9 . . ?
C99 C100 H100 120.7 . . ?
C101 C100 C99 118.60(15) . . ?
C101 C100 H100 120.7 . . ?
C100 C101 H101 119.7 . . ?
C100 C101 C102 120.56(15) . . ?
C102 C101 H101 119.7 . . ?
C97 C102 H102 118.7 . . ?
C101 C102 C97 122.57(15) . . ?
C101 C102 H102 118.7 . . ?
C104 C103 C108 114.98(14) . . ?
C104 C103 B2 123.92(13) . . ?
C108 C103 B2 121.08(13) . . ?
C103 C104 H104 118.5 . . ?
C105 C104 C103 123.06(15) . . ?
C105 C104 H104 118.5 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.05(15) . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.6 . . ?
C105 C106 C107 118.87(16) . . ?
C107 C106 H106 120.6 . . ?
C106 C107 H107 119.9 . . ?
C108 C107 C106 120.14(15) . . ?
C108 C107 H107 119.9 . . ?
C103 C108 H108 118.6 . . ?
C107 C108 C103 122.88(15) . . ?
C107 C108 H108 118.6 . . ?
C110 C109 C114 115.12(13) . . ?
C110 C109 B2 123.02(13) . . ?
C114 C109 B2 121.52(13) . . ?
C109 C110 H110 118.5 . . ?
C111 C110 C109 122.93(14) . . ?
C111 C110 H110 118.5 . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.17(15) . . ?
C112 C111 H111 119.9 . . ?
C111 C112 H112 120.6 . . ?
C111 C112 C113 118.77(14) . . ?
C113 C112 H112 120.6 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C114 120.43(15) . . ?
C114 C113 H113 119.8 . . ?
C109 C114 H114 118.7 . . ?
C113 C114 C109 122.55(14) . . ?
C113 C114 H114 118.7 . . ?
C116 C115 B2 121.32(13) . . ?
C120 C115 C116 114.96(14) . . ?
C120 C115 B2 123.71(13) . . ?
C115 C116 H116 118.5 . . ?
C117 C116 C115 123.00(16) . . ?
C117 C116 H116 118.5 . . ?
C116 C117 H117 119.9 . . ?
C118 C117 C116 120.28(16) . . ?
C118 C117 H117 119.9 . . ?
C117 C118 H118 120.7 . . ?
C117 C118 C119 118.63(15) . . ?
C119 C118 H118 120.7 . . ?
C118 C119 H119 119.9 . . ?
C118 C119 C120 120.20(16) . . ?
C120 C119 H119 119.9 . . ?
C115 C120 H120 118.6 . . ?
C119 C120 C115 122.88(15) . . ?
C119 C120 H120 118.6 . . ?
C97 B2 C109 109.62(11) . . ?
C97 B2 C115 108.30(12) . . ?
C103 B2 C97 110.55(12) . . ?
C103 B2 C109 109.55(12) . . ?
C103 B2 C115 111.23(11) . . ?
C109 B2 C115 107.53(12) . . ?
C74 C73 B1 119.3(6) . . ?
C78 C73 C74 115.5(6) . . ?
C78 C73 B1 125.2(6) . . ?
C73 C74 H74 118.3 . . ?
C75 C74 C73 123.4(7) . . ?
C75 C74 H74 118.3 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(7) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.0(9) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.1(8) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 122.0(7) . . ?
C73 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
C80 C79 C84 113.4(7) . . ?
C80 C79 B1 126.9(7) . . ?
C84 C79 B1 119.0(6) . . ?
C79 C80 H80 118.6 . . ?
C79 C80 C81 122.7(9) . . ?
C81 C80 H80 118.6 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.7(8) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.3(8) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.2 . . ?
C84 C83 C82 119.7(8) . . ?
C84 C83 H83 120.2 . . ?
C79 C84 H84 117.7 . . ?
C83 C84 C79 124.6(7) . . ?
C83 C84 H84 117.7 . . ?
C86 C85 B1 119.7(4) . . ?
C90 C85 C86 114.3(4) . . ?
C90 C85 B1 125.8(4) . . ?
C85 C86 H86 118.0 . . ?
C87 C86 C85 124.0(4) . . ?
C87 C86 H86 118.0 . . ?
C86 C87 H87 120.3 . . ?
C88 C87 C86 119.3(5) . . ?
C88 C87 H87 120.3 . . ?
C87 C88 H88 120.5 . . ?
C87 C88 C89 119.0(5) . . ?
C89 C88 H88 120.5 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.6(5) . . ?
C90 C89 H89 119.7 . . ?
C85 C90 H90 118.6 . . ?
C89 C90 C85 122.8(5) . . ?
C89 C90 H90 118.6 . . ?
C92 C91 C96 114.2(4) . . ?
C92 C91 B1 122.8(5) . . ?
C96 C91 B1 122.7(4) . . ?
C91 C92 H92 118.5 . . ?
C91 C92 C93 123.1(7) . . ?
C93 C92 H92 118.5 . . ?
C92 C93 H93 120.4 . . ?
C94 C93 C92 119.2(7) . . ?
C94 C93 H93 120.4 . . ?
C93 C94 H94 119.4 . . ?
C93 C94 C95 121.3(6) . . ?
C95 C94 H94 119.4 . . ?
C94 C95 H95 121.5 . . ?
C96 C95 C94 117.1(5) . . ?
C96 C95 H95 121.5 . . ?
C91 C96 H96 117.7 . . ?
C95 C96 C91 124.5(4) . . ?
C95 C96 H96 117.7 . . ?
C79 B1 C73 111.5(5) . . ?
C85 B1 C73 112.2(4) . . ?
C85 B1 C79 103.8(5) . . ?
C85 B1 C91 114.1(4) . . ?
C91 B1 C73 104.3(4) . . ?
C91 B1 C79 111.1(5) . . ?
C74A C73A B1A 121.4(11) . . ?
C78A C73A C74A 114.8(11) . . ?
C78A C73A B1A 123.6(12) . . ?
C73A C74A H74A 119.1 . . ?
C75A C74A C73A 121.8(13) . . ?
C75A C74A H74A 119.1 . . ?
C74A C75A H75A 119.2 . . ?
C76A C75A C74A 121.6(14) . . ?
C76A C75A H75A 119.2 . . ?
C75A C76A H76A 121.5 . . ?
C75A C76A C77A 116.9(14) . . ?
C77A C76A H76A 121.5 . . ?
C76A C77A H77A 120.1 . . ?
C78A C77A C76A 119.7(15) . . ?
C78A C77A H77A 120.1 . . ?
C73A C78A C77A 124.1(14) . . ?
C73A C78A H78A 118.0 . . ?
C77A C78A H78A 118.0 . . ?
C80A C79A C84A 115.9(12) . . ?
C80A C79A B1A 123.4(13) . . ?
C84A C79A B1A 120.6(12) . . ?
C79A C80A H80A 120.1 . . ?
C79A C80A C81A 119.8(16) . . ?
C81A C80A H80A 120.1 . . ?
C80A C81A H81A 121.0 . . ?
C82A C81A C80A 118.0(15) . . ?
C82A C81A H81A 121.0 . . ?
C81A C82A H82A 119.4 . . ?
C83A C82A C81A 121.3(13) . . ?
C83A C82A H82A 119.4 . . ?
C82A C83A H83A 120.5 . . ?
C84A C83A C82A 119.0(13) . . ?
C84A C83A H83A 120.5 . . ?
C79A C84A H84A 118.7 . . ?
C83A C84A C79A 122.5(12) . . ?
C83A C84A H84A 118.7 . . ?
C86A C85A B1A 119.7(9) . . ?
C90A C85A C86A 115.9(9) . . ?
C90A C85A B1A 124.0(9) . . ?
C85A C86A H86A 119.6 . . ?
C85A C86A C87A 120.9(10) . . ?
C87A C86A H86A 119.6 . . ?
C86A C87A H87A 119.5 . . ?
C88A C87A C86A 121.1(10) . . ?
C88A C87A H87A 119.5 . . ?
C87A C88A H88A 120.7 . . ?
C87A C88A C89A 118.7(10) . . ?
C89A C88A H88A 120.7 . . ?
C88A C89A H89A 120.0 . . ?
C90A C89A C88A 120.0(12) . . ?
C90A C89A H89A 120.0 . . ?
C85A C90A H90A 118.4 . . ?
C89A C90A C85A 123.3(11) . . ?
C89A C90A H90A 118.4 . . ?
C92A C91A C96A 116.1(9) . . ?
C92A C91A B1A 122.5(9) . . ?
C96A C91A B1A 120.9(8) . . ?
C91A C92A H92A 119.4 . . ?
C91A C92A C93A 121.2(12) . . ?
C93A C92A H92A 119.4 . . ?
C92A C93A H93A 121.3 . . ?
C94A C93A C92A 117.5(12) . . ?
C94A C93A H93A 121.3 . . ?
C93A C94A H94A 118.0 . . ?
C93A C94A C95A 124.1(15) . . ?
C95A C94A H94A 118.0 . . ?
C94A C95A H95A 123.6 . . ?
C94A C95A C96A 112.9(12) . . ?
C96A C95A H95A 123.6 . . ?
C91A C96A C95A 124.3(11) . . ?
C91A C96A H96A 117.9 . . ?
C95A C96A H96A 117.9 . . ?
C79A B1A C73A 110.2(10) . . ?
C85A B1A C73A 116.4(9) . . ?
C85A B1A C79A 103.7(10) . . ?
C91A B1A C73A 104.3(8) . . ?
C91A B1A C79A 109.4(10) . . ?
C91A B1A C85A 112.8(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N1 C1 C2 -4.35(15) . . . . ?
Mn1 N1 C1 C11 179.29(13) . . . . ?
Mn1 N1 C13 C14 79.95(16) . . . . ?
Mn1 N1 C13 C18 -97.81(15) . . . . ?
Mn1 N2 C2 C1 5.42(15) . . . . ?
Mn1 N2 C2 C3 -176.59(12) . . . . ?
Mn1 N2 C19 C20 86.35(15) . . . . ?
Mn1 N2 C19 C24 -93.25(15) . . . . ?
Mn1 N3 C25 C26 -10.68(15) . . . . ?
Mn1 N3 C25 C35 176.63(13) . . . . ?
Mn1 N3 C37 C38 -100.11(14) . . . . ?
Mn1 N3 C37 C42 77.37(15) . . . . ?
Mn1 N4 C26 C25 -4.04(16) . . . . ?
Mn1 N4 C26 C27 174.20(13) . . . . ?
Mn1 N4 C43 C44 90.15(15) . . . . ?
Mn1 N4 C43 C48 -87.35(15) . . . . ?
Mn1 N5 C49 C50 10.92(16) . . . . ?
Mn1 N5 C49 C59 -169.83(14) . . . . ?
Mn1 N5 C61 C62 88.79(15) . . . . ?
Mn1 N5 C61 C66 -88.83(15) . . . . ?
Mn1 N6 C50 C49 -12.98(16) . . . . ?
Mn1 N6 C50 C51 168.78(14) . . . . ?
Mn1 N6 C67 C68 74.29(16) . . . . ?
Mn1 N6 C67 C72 -100.90(15) . . . . ?
N1 C1 C2 N2 -0.81(19) . . . . ?
N1 C1 C2 C3 -179.30(12) . . . . ?
N1 C1 C11 C10 -1.0(3) . . . . ?
N1 C1 C11 C12 178.00(15) . . . . ?
N1 C13 C14 C15 179.66(14) . . . . ?
N1 C13 C18 C17 178.66(14) . . . . ?
N2 C2 C3 C4 5.5(3) . . . . ?
N2 C2 C3 C12 -176.29(15) . . . . ?
N2 C19 C20 C21 179.58(13) . . . . ?
N2 C19 C24 C23 179.45(14) . . . . ?
N3 C25 C26 N4 10.45(19) . . . . ?
N3 C25 C26 C27 -168.22(12) . . . . ?
N3 C25 C35 C34 -8.9(3) . . . . ?
N3 C25 C35 C36 166.76(15) . . . . ?
N3 C37 C38 C39 176.72(13) . . . . ?
N3 C37 C42 C41 -178.15(13) . . . . ?
N4 C26 C27 C28 -6.1(3) . . . . ?
N4 C26 C27 C36 178.03(15) . . . . ?
N4 C43 C44 C45 -177.99(14) . . . . ?
N4 C43 C48 C47 178.60(13) . . . . ?
N5 C49 C50 N6 1.6(2) . . . . ?
N5 C49 C50 C51 -179.73(13) . . . . ?
N5 C49 C59 C58 -0.9(3) . . . . ?
N5 C49 C59 C60 -179.76(16) . . . . ?
N5 C61 C62 C63 -179.79(13) . . . . ?
N5 C61 C66 C65 179.79(13) . . . . ?
N6 C50 C51 C52 -1.7(3) . . . . ?
N6 C50 C51 C60 177.50(16) . . . . ?
N6 C67 C68 C69 -177.03(14) . . . . ?
N6 C67 C72 C71 175.49(15) . . . . ?
C1 N1 C13 C14 -103.54(16) . . . . ?
C1 N1 C13 C18 78.70(18) . . . . ?
C1 C2 C3 C4 -176.29(16) . . . . ?
C1 C2 C3 C12 1.87(14) . . . . ?
C1 C11 C12 C3 -0.19(16) . . . . ?
C1 C11 C12 C7 179.03(13) . . . . ?
C2 N2 C19 C20 -97.36(16) . . . . ?
C2 N2 C19 C24 83.04(17) . . . . ?
C2 C1 C11 C10 -177.68(16) . . . . ?
C2 C1 C11 C12 1.35(14) . . . . ?
C2 C3 C4 C5 177.81(15) . . . . ?
C2 C3 C12 C7 179.69(13) . . . . ?
C2 C3 C12 C11 -1.09(16) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C4 C3 C12 C7 -1.8(2) . . . . ?
C4 C3 C12 C11 177.41(13) . . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C5 C6 C7 C8 179.98(16) . . . . ?
C5 C6 C7 C12 -1.0(2) . . . . ?
C6 C7 C8 C9 177.88(16) . . . . ?
C6 C7 C12 C3 2.3(2) . . . . ?
C6 C7 C12 C11 -176.80(13) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C8 C7 C12 C3 -178.50(13) . . . . ?
C8 C7 C12 C11 2.4(2) . . . . ?
C8 C9 C10 C11 1.2(2) . . . . ?
C9 C10 C11 C1 178.84(15) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C3 179.03(13) . . . . ?
C10 C11 C12 C7 -1.8(2) . . . . ?
C11 C1 C2 N2 176.46(12) . . . . ?
C11 C1 C2 C3 -2.02(14) . . . . ?
C12 C3 C4 C5 -0.2(2) . . . . ?
C12 C7 C8 C9 -1.2(2) . . . . ?
C13 N1 C1 C2 178.71(12) . . . . ?
C13 N1 C1 C11 2.4(2) . . . . ?
C13 C14 C15 C16 2.6(3) . . . . ?
C14 C13 C18 C17 0.9(2) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C13 0.7(3) . . . . ?
C18 C13 C14 C15 -2.6(2) . . . . ?
C19 N2 C2 C1 -171.48(11) . . . . ?
C19 N2 C2 C3 6.5(2) . . . . ?
C19 C20 C21 C22 1.6(2) . . . . ?
C20 C19 C24 C23 -0.2(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
C25 N3 C37 C38 72.99(17) . . . . ?
C25 N3 C37 C42 -109.53(15) . . . . ?
C25 C26 C27 C28 172.32(15) . . . . ?
C25 C26 C27 C36 -3.59(14) . . . . ?
C25 C35 C36 C27 4.57(16) . . . . ?
C25 C35 C36 C31 -172.62(13) . . . . ?
C26 N4 C43 C44 -90.11(17) . . . . ?
C26 N4 C43 C48 92.39(17) . . . . ?
C26 C25 C35 C34 177.81(16) . . . . ?
C26 C25 C35 C36 -6.50(14) . . . . ?
C26 C27 C28 C29 -174.46(14) . . . . ?
C26 C27 C36 C31 176.64(13) . . . . ?
C26 C27 C36 C35 -0.55(16) . . . . ?
C27 C28 C29 C30 -1.2(2) . . . . ?
C28 C27 C36 C31 0.0(2) . . . . ?
C28 C27 C36 C35 -177.18(13) . . . . ?
C28 C29 C30 C31 0.3(2) . . . . ?
C29 C30 C31 C32 179.06(15) . . . . ?
C29 C30 C31 C36 0.7(2) . . . . ?
C30 C31 C32 C33 -178.75(15) . . . . ?
C30 C31 C36 C27 -0.9(2) . . . . ?
C30 C31 C36 C35 176.08(13) . . . . ?
C31 C32 C33 C34 1.8(2) . . . . ?
C32 C31 C36 C27 -179.40(13) . . . . ?
C32 C31 C36 C35 -2.5(2) . . . . ?
C32 C33 C34 C35 -0.4(2) . . . . ?
C33 C34 C35 C25 172.87(15) . . . . ?
C33 C34 C35 C36 -2.4(2) . . . . ?
C34 C35 C36 C27 -178.89(13) . . . . ?
C34 C35 C36 C31 3.9(2) . . . . ?
C35 C25 C26 N4 -174.99(12) . . . . ?
C35 C25 C26 C27 6.34(14) . . . . ?
C36 C27 C28 C29 1.0(2) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
C37 N3 C25 C26 175.39(11) . . . . ?
C37 N3 C25 C35 2.7(2) . . . . ?
C37 C38 C39 C40 1.1(2) . . . . ?
C38 C37 C42 C41 -0.7(2) . . . . ?
C38 C39 C40 C41 -0.2(2) . . . . ?
C39 C40 C41 C42 -1.2(2) . . . . ?
C40 C41 C42 C37 1.6(2) . . . . ?
C42 C37 C38 C39 -0.7(2) . . . . ?
C43 N4 C26 C25 176.19(12) . . . . ?
C43 N4 C26 C27 -5.6(2) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C44 C43 C48 C47 1.2(2) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C45 C46 C47 C48 0.6(2) . . . . ?
C46 C47 C48 C43 -1.2(2) . . . . ?
C48 C43 C44 C45 -0.5(2) . . . . ?
C49 N5 C61 C62 -78.48(18) . . . . ?
C49 N5 C61 C66 103.90(16) . . . . ?
C49 C50 C51 C52 179.91(17) . . . . ?
C49 C50 C51 C60 -0.87(16) . . . . ?
C49 C59 C60 C51 -0.11(17) . . . . ?
C49 C59 C60 C55 -179.81(14) . . . . ?
C50 N6 C67 C68 -118.84(16) . . . . ?
C50 N6 C67 C72 66.0(2) . . . . ?
C50 C49 C59 C58 178.41(17) . . . . ?
C50 C49 C59 C60 -0.45(15) . . . . ?
C50 C51 C52 C53 179.98(17) . . . . ?
C50 C51 C60 C55 -179.66(14) . . . . ?
C50 C51 C60 C59 0.64(18) . . . . ?
C51 C52 C53 C54 -0.6(3) . . . . ?
C52 C51 C60 C55 -0.3(2) . . . . ?
C52 C51 C60 C59 -179.99(14) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C53 C54 C55 C56 -179.71(18) . . . . ?
C53 C54 C55 C60 0.7(3) . . . . ?
C54 C55 C56 C57 -179.82(18) . . . . ?
C54 C55 C60 C51 -0.5(2) . . . . ?
C54 C55 C60 C59 179.19(15) . . . . ?
C55 C56 C57 C58 0.2(3) . . . . ?
C56 C55 C60 C51 179.89(15) . . . . ?
C56 C55 C60 C59 -0.4(2) . . . . ?
C56 C57 C58 C59 0.4(3) . . . . ?
C57 C58 C59 C49 -179.82(16) . . . . ?
C57 C58 C59 C60 -1.1(2) . . . . ?
C58 C59 C60 C51 -179.18(14) . . . . ?
C58 C59 C60 C55 1.1(2) . . . . ?
C59 C49 C50 N6 -177.87(13) . . . . ?
C59 C49 C50 C51 0.83(15) . . . . ?
C60 C51 C52 C53 0.8(2) . . . . ?
C60 C55 C56 C57 -0.2(3) . . . . ?
C61 N5 C49 C50 179.74(12) . . . . ?
C61 N5 C49 C59 -1.0(2) . . . . ?
C61 C62 C63 C64 0.3(2) . . . . ?
C62 C61 C66 C65 2.2(2) . . . . ?
C62 C63 C64 C65 1.6(2) . . . . ?
C63 C64 C65 C66 -1.6(2) . . . . ?
C64 C65 C66 C61 -0.3(2) . . . . ?
C66 C61 C62 C63 -2.2(2) . . . . ?
C67 N6 C50 C49 178.76(12) . . . . ?
C67 N6 C50 C51 0.5(3) . . . . ?
C67 C68 C69 C70 1.9(3) . . . . ?
C68 C67 C72 C71 0.4(2) . . . . ?
C68 C69 C70 C71 -0.6(3) . . . . ?
C69 C70 C71 C72 -0.8(3) . . . . ?
C70 C71 C72 C67 0.9(3) . . . . ?
C72 C67 C68 C69 -1.8(2) . . . . ?
C97 C98 C99 C100 1.1(2) . . . . ?
C98 C97 C102 C101 0.7(2) . . . . ?
C98 C97 B2 C103 162.67(12) . . . . ?
C98 C97 B2 C109 -76.46(16) . . . . ?
C98 C97 B2 C115 40.57(17) . . . . ?
C98 C99 C100 C101 0.0(2) . . . . ?
C99 C100 C101 C102 -0.7(2) . . . . ?
C100 C101 C102 C97 0.3(2) . . . . ?
C102 C97 C98 C99 -1.4(2) . . . . ?
C102 C97 B2 C103 -19.30(18) . . . . ?
C102 C97 B2 C109 101.57(15) . . . . ?
C102 C97 B2 C115 -141.39(14) . . . . ?
C103 C104 C105 C106 -0.7(3) . . . . ?
C104 C103 C108 C107 0.4(2) . . . . ?
C104 C103 B2 C97 -103.90(16) . . . . ?
C104 C103 B2 C109 135.20(14) . . . . ?
C104 C103 B2 C115 16.5(2) . . . . ?
C104 C105 C106 C107 0.4(3) . . . . ?
C105 C106 C107 C108 0.3(2) . . . . ?
C106 C107 C108 C103 -0.7(2) . . . . ?
C108 C103 C104 C105 0.4(2) . . . . ?
C108 C103 B2 C97 74.36(16) . . . . ?
C108 C103 B2 C109 -46.54(18) . . . . ?
C108 C103 B2 C115 -165.28(13) . . . . ?
C109 C110 C111 C112 0.6(2) . . . . ?
C110 C109 C114 C113 1.6(2) . . . . ?
C110 C109 B2 C97 31.93(18) . . . . ?
C110 C109 B2 C103 153.40(13) . . . . ?
C110 C109 B2 C115 -85.60(16) . . . . ?
C110 C111 C112 C113 0.2(2) . . . . ?
C111 C112 C113 C114 0.0(2) . . . . ?
C112 C113 C114 C109 -1.0(2) . . . . ?
C114 C109 C110 C111 -1.4(2) . . . . ?
C114 C109 B2 C97 -155.05(13) . . . . ?
C114 C109 B2 C103 -33.58(18) . . . . ?
C114 C109 B2 C115 87.42(16) . . . . ?
C115 C116 C117 C118 -0.8(3) . . . . ?
C116 C115 C120 C119 -2.0(2) . . . . ?
C116 C115 B2 C97 45.13(18) . . . . ?
C116 C115 B2 C103 -76.55(17) . . . . ?
C116 C115 B2 C109 163.51(14) . . . . ?
C116 C117 C118 C119 -1.1(3) . . . . ?
C117 C118 C119 C120 1.3(2) . . . . ?
C118 C119 C120 C115 0.3(2) . . . . ?
C120 C115 C116 C117 2.3(2) . . . . ?
C120 C115 B2 C97 -133.61(14) . . . . ?
C120 C115 B2 C103 104.71(16) . . . . ?
C120 C115 B2 C109 -15.24(19) . . . . ?
B2 C97 C98 C99 176.82(13) . . . . ?
B2 C97 C102 C101 -177.47(13) . . . . ?
B2 C103 C104 C105 178.73(15) . . . . ?
B2 C103 C108 C107 -178.04(14) . . . . ?
B2 C109 C110 C111 172.03(14) . . . . ?
B2 C109 C114 C113 -171.94(14) . . . . ?
B2 C115 C116 C117 -176.59(15) . . . . ?
B2 C115 C120 C119 176.78(14) . . . . ?
C73 C74 C75 C76 -2.9(19) . . . . ?
C74 C73 C78 C77 1.4(15) . . . . ?
C74 C73 B1 C79 -62.0(9) . . . . ?
C74 C73 B1 C85 -177.9(7) . . . . ?
C74 C73 B1 C91 58.1(8) . . . . ?
C74 C75 C76 C77 8(2) . . . . ?
C75 C76 C77 C78 -8(3) . . . . ?
C76 C77 C78 C73 3(2) . . . . ?
C78 C73 C74 C75 -1.6(14) . . . . ?
C78 C73 B1 C79 121.3(9) . . . . ?
C78 C73 B1 C85 5.3(9) . . . . ?
C78 C73 B1 C91 -118.7(8) . . . . ?
C79 C80 C81 C82 8(3) . . . . ?
C80 C79 C84 C83 7(2) . . . . ?
C80 C79 B1 C73 -16.0(18) . . . . ?
C80 C79 B1 C85 105.0(16) . . . . ?
C80 C79 B1 C91 -131.9(16) . . . . ?
C80 C81 C82 C83 -4(3) . . . . ?
C81 C82 C83 C84 2(2) . . . . ?
C82 C83 C84 C79 -3(2) . . . . ?
C84 C79 C80 C81 -9(3) . . . . ?
C84 C79 B1 C73 174.4(10) . . . . ?
C84 C79 B1 C85 -64.6(12) . . . . ?
C84 C79 B1 C91 58.5(12) . . . . ?
C85 C86 C87 C88 -1.2(9) . . . . ?
C86 C85 C90 C89 1.7(9) . . . . ?
C86 C85 B1 C73 58.0(7) . . . . ?
C86 C85 B1 C79 -62.5(6) . . . . ?
C86 C85 B1 C91 176.4(4) . . . . ?
C86 C87 C88 C89 0.9(9) . . . . ?
C87 C88 C89 C90 0.6(11) . . . . ?
C88 C89 C90 C85 -2.0(12) . . . . ?
C90 C85 C86 C87 -0.1(8) . . . . ?
C90 C85 B1 C73 -127.4(6) . . . . ?
C90 C85 B1 C79 112.1(6) . . . . ?
C90 C85 B1 C91 -9.0(7) . . . . ?
C91 C92 C93 C94 9.7(12) . . . . ?
C92 C91 C96 C95 2.9(6) . . . . ?
C92 C91 B1 C73 74.4(6) . . . . ?
C92 C91 B1 C79 -165.3(5) . . . . ?
C92 C91 B1 C85 -48.4(6) . . . . ?
C92 C93 C94 C95 -5.4(12) . . . . ?
C93 C94 C95 C96 0.4(8) . . . . ?
C94 C95 C96 C91 0.8(6) . . . . ?
C96 C91 C92 C93 -8.2(8) . . . . ?
C96 C91 B1 C73 -99.1(5) . . . . ?
C96 C91 B1 C79 21.2(6) . . . . ?
C96 C91 B1 C85 138.1(4) . . . . ?
B1 C73 C74 C75 -178.7(9) . . . . ?
B1 C73 C78 C77 178.3(10) . . . . ?
B1 C79 C80 C81 -179.1(15) . . . . ?
B1 C79 C84 C83 177.7(13) . . . . ?
B1 C85 C86 C87 175.1(5) . . . . ?
B1 C85 C90 C89 -173.2(6) . . . . ?
B1 C91 C92 C93 177.8(6) . . . . ?
B1 C91 C96 C95 176.9(4) . . . . ?
C73A C74A C75A C76A 6(4) . . . . ?
C74A C73A C78A C77A -1(3) . . . . ?
C74A C73A B1A C79A -51(2) . . . . ?
C74A C73A B1A C85A -168.3(14) . . . . ?
C74A C73A B1A C91A 66.8(17) . . . . ?
C74A C75A C76A C77A -12(4) . . . . ?
C75A C76A C77A C78A 12(5) . . . . ?
C76A C77A C78A C73A -5(4) . . . . ?
C78A C73A C74A C75A 1(3) . . . . ?
C78A C73A B1A C79A 133.9(18) . . . . ?
C78A C73A B1A C85A 16(2) . . . . ?
C78A C73A B1A C91A -108.7(16) . . . . ?
C79A C80A C81A C82A -19(5) . . . . ?
C80A C79A C84A C83A -13(4) . . . . ?
C80A C79A B1A C73A -15(3) . . . . ?
C80A C79A B1A C85A 110(3) . . . . ?
C80A C79A B1A C91A -129(3) . . . . ?
C80A C81A C82A C83A 7(5) . . . . ?
C81A C82A C83A C84A 2(4) . . . . ?
C82A C83A C84A C79A 1(4) . . . . ?
C84A C79A C80A C81A 22(5) . . . . ?
C84A C79A B1A C73A 162(2) . . . . ?
C84A C79A B1A C85A -72(2) . . . . ?
C84A C79A B1A C91A 48(2) . . . . ?
C85A C86A C87A C88A -0.5(19) . . . . ?
C86A C85A C90A C89A -5(2) . . . . ?
C86A C85A B1A C73A 43.4(15) . . . . ?
C86A C85A B1A C79A -77.8(13) . . . . ?
C86A C85A B1A C91A 164.0(10) . . . . ?
C86A C87A C88A C89A 1(2) . . . . ?
C87A C88A C89A C90A -4(3) . . . . ?
C88A C89A C90A C85A 6(3) . . . . ?
C90A C85A C86A C87A 2.2(18) . . . . ?
C90A C85A B1A C73A -144.0(12) . . . . ?
C90A C85A B1A C79A 94.8(13) . . . . ?
C90A C85A B1A C91A -23.4(14) . . . . ?
C91A C92A C93A C94A 12.7(18) . . . . ?
C92A C91A C96A C95A 2.0(15) . . . . ?
C92A C91A B1A C73A 86.6(11) . . . . ?
C92A C91A B1A C79A -155.5(10) . . . . ?
C92A C91A B1A C85A -40.6(12) . . . . ?
C92A C93A C94A C95A -24(2) . . . . ?
C93A C94A C95A C96A 23(2) . . . . ?
C94A C95A C96A C91A -11.2(16) . . . . ?
C96A C91A C92A C93A -2.3(14) . . . . ?
C96A C91A B1A C73A -84.3(12) . . . . ?
C96A C91A B1A C79A 33.6(14) . . . . ?
C96A C91A B1A C85A 148.5(9) . . . . ?
B1A C73A C74A C75A -174.8(17) . . . . ?
B1A C73A C78A C77A 174(2) . . . . ?
B1A C79A C80A C81A -160(3) . . . . ?
B1A C79A C84A C83A 169(2) . . . . ?
B1A C85A C86A C87A 175.4(10) . . . . ?
B1A C85A C90A C89A -177.8(15) . . . . ?
B1A C91A C92A C93A -173.7(9) . . . . ?
B1A C91A C96A C95A 173.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.164 0.122 0.400 29.1 0.0 ?
2 0.000 0.500 0.000 759.8 171.1 '3 C6H14O'
3 -0.164 0.878 0.600 29.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.762
