# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_171209-2_sq
_database_code_depnum_ccdc_archive 'CCDC 1840679'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H112 B4 Co2 Fe4 N48'
_chemical_formula_sum            'C108 H112 B4 Co2 Fe4 N48'
_chemical_formula_weight         2466.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2908(2)
_cell_length_b                   15.6215(2)
_cell_length_c                   15.9090(3)
_cell_angle_alpha                87.5760(10)
_cell_angle_beta                 72.944(2)
_cell_angle_gamma                77.779(2)
_cell_volume                     2853.38(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13710
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.0290
_cell_measurement_theta_min      4.0300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29239
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.428
_diffrn_reflns_theta_min         4.060
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  24.00   0.50    0.50    --    0.00 -57.00  90.00   92
  2  ω    -35.00  15.00   0.50    0.50    --    0.00  77.00 150.00  100
  3  ω    -21.00  29.00   0.50    0.50    --    0.00 -57.00 -60.00  100
  4  ω     32.00  72.00   0.50    0.50    --    0.00  57.00-150.00   80
  5  ω    -89.00 -51.00   0.50    0.50    --    0.00 -57.00  90.00   76
  6  ω    -83.00 -35.00   0.50    0.50    --    0.00 -57.00 -60.00   96
  7  ω     30.00  88.00   0.50    0.50    --    0.00  77.00 150.00  116
  8  ω     97.00 187.00   0.50    4.64    --   98.20  45.00-150.00  180
  9  ω     10.00 131.00   0.50    4.64    --   98.20 -82.00 150.00  242
 10  ω     80.00 106.00   0.50    4.64    --   98.20 -82.00-120.00   52
 11  ω     70.00  96.00   0.50    4.64    --   98.20 -82.00 120.00   52
 12  ω     16.00 136.00   0.50    4.64    --   98.20 -82.00 -60.00  240
 13  ω    140.00 188.00   0.50    4.64    --   98.20  15.00  90.00   96
 14  ω     17.00  42.00   0.50    4.64    --   98.20 -61.00  30.00   50
 15  ω      9.00 130.00   0.50    4.64    --   98.20 -61.00 150.00  242
 16  ω     47.00 108.00   0.50    4.64    --   98.20 -82.00  60.00  122
 17  ω     93.00 137.00   0.50    4.64    --   98.20  77.00 -30.00   88
 18  ω     14.00 130.00   0.50    4.64    --   98.20 -61.00 -60.00  232
 19  ω     67.00 103.00   0.50    4.64    --   98.20 -61.00  30.00   72
 20  ω     29.00 100.00   0.50    4.64    --   98.20  15.00  90.00  142
 21  ω     27.00  65.00   0.50    4.64    --   98.20 -45.00-150.00   76
 22  ω     90.00 116.00   0.50    4.64    --   98.20 -82.00   0.00   52
 23  ω     11.00  39.00   0.50    4.64    --   98.20 -82.00  60.00   56
 24  ω     16.00  41.00   0.50    4.64    --   98.20 -82.00-120.00   50
 25  ω     73.00  98.00   0.50    4.64    --   98.20 -82.00-180.00   50
 26  ω     13.00 159.00   0.50    4.64    --   98.20 -15.00  30.00  292
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0645282000
_diffrn_orient_matrix_UB_12      -0.0180542000
_diffrn_orient_matrix_UB_13      -0.0648765000
_diffrn_orient_matrix_UB_21      0.1174376000
_diffrn_orient_matrix_UB_22      -0.0371429000
_diffrn_orient_matrix_UB_23      -0.0680190000
_diffrn_orient_matrix_UB_31      -0.0040628000
_diffrn_orient_matrix_UB_32      -0.0920910000
_diffrn_orient_matrix_UB_33      0.0378005000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9612
_reflns_number_total             11088
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         11088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.078
_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)+(0.0695P)²+2.4231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C21(H21), C26(H26), C31(H31), C37(H37), C38(H38),
 C39(H39), C40(H40), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52),
  C53(H53), C54(H54)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,
 H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.33969(4) 0.58629(3) 0.34754(3) 0.02671(12) Uani 1 1 d . . . . .
Fe1 Fe 0.28465(4) 0.81687(3) 0.13368(3) 0.02581(12) Uani 1 1 d . . . . .
Fe2 Fe 0.53690(4) 0.71747(3) 0.52869(3) 0.02467(12) Uani 1 1 d . . . . .
N1 N 0.3147(3) 0.7624(2) 0.68480(19) 0.0492(8) Uani 1 1 d . . . . .
N2 N 0.6143(2) 0.54208(16) 0.60993(16) 0.0299(5) Uani 1 1 d . . . . .
N3 N 0.3996(2) 0.63024(16) 0.43935(17) 0.0307(5) Uani 1 1 d . . . . .
N4 N 0.6304(2) 0.77392(16) 0.58367(15) 0.0270(5) Uani 1 1 d . . . . .
N5 N 0.7078(2) 0.81917(15) 0.52969(16) 0.0263(5) Uani 1 1 d . . . . .
N6 N 0.6783(2) 0.68107(15) 0.42528(15) 0.0268(5) Uani 1 1 d . . . . .
N7 N 0.7320(2) 0.74677(16) 0.38440(15) 0.0268(5) Uani 1 1 d . . . . .
N8 N 0.5765(2) 0.87670(15) 0.43626(16) 0.0278(5) Uani 1 1 d . . . . .
N9 N 0.4909(2) 0.82943(16) 0.47101(16) 0.0282(5) Uani 1 1 d . . . . .
N10 N 0.5118(2) 0.69244(18) 0.03312(18) 0.0368(6) Uani 1 1 d . . . . .
N11 N 0.1553(3) 0.66925(18) 0.12512(18) 0.0376(6) Uani 1 1 d . . . . .
N12 N 0.3212(2) 0.71123(16) 0.29218(16) 0.0309(5) Uani 1 1 d . . . . .
N13 N 0.1419(2) 0.89793(16) 0.20695(16) 0.0295(5) Uani 1 1 d . . . . .
N14 N 0.1243(2) 0.98467(16) 0.18427(16) 0.0309(5) Uani 1 1 d . . . . .
N15 N 0.2540(2) 0.86982(16) 0.02191(16) 0.0302(5) Uani 1 1 d . . . . .
N16 N 0.2096(2) 0.95744(17) 0.02344(17) 0.0321(6) Uani 1 1 d . . . . .
N17 N 0.3731(2) 0.90848(16) 0.13962(16) 0.0298(5) Uani 1 1 d . . . . .
N18 N 0.3317(2) 0.99064(16) 0.11353(16) 0.0303(5) Uani 1 1 d . . . . .
N19 N 0.4749(2) 0.54674(16) 0.22430(16) 0.0286(5) Uani 1 1 d . . . . .
N20 N 0.2580(2) 0.53537(17) 0.27056(17) 0.0312(5) Uani 1 1 d . . . . .
N21 N 0.1545(2) 0.60605(17) 0.42444(18) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.5717(3) 0.7362(2) 0.7429(2) 0.0358(7) Uani 1 1 d . . . . .
H1A H 0.500699 0.777514 0.768901 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.614356 0.721630 0.785189 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.553928 0.684098 0.725097 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.6434(3) 0.77552(19) 0.66468(19) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.7289(3) 0.8224(2) 0.66228(19) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.754948 0.833498 0.709235 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7676(3) 0.84901(19) 0.57705(19) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.8584(3) 0.9013(2) 0.5406(2) 0.0344(7) Uani 1 1 d . . . . .
H5A H 0.930242 0.862951 0.510280 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.869525 0.931642 0.587659 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.834072 0.943099 0.500239 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.6889(3) 0.5227(2) 0.3903(2) 0.0331(7) Uani 1 1 d . . . . .
H6A H 0.715905 0.499467 0.439157 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.726296 0.484034 0.340127 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.606197 0.527892 0.405307 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.7176(3) 0.61122(19) 0.36905(19) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.7937(3) 0.6329(2) 0.29184(19) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.833049 0.596766 0.242678 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7995(3) 0.7193(2) 0.30255(18) 0.0294(6) Uani 1 1 d . . . . .
C10 C 0.8591(3) 0.7772(2) 0.2360(2) 0.0349(7) Uani 1 1 d . . . . .
H10A H 0.817336 0.792655 0.193295 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.937096 0.746836 0.207107 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.861416 0.829366 0.264630 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.2804(3) 0.8448(2) 0.4792(2) 0.0356(7) Uani 1 1 d . . . . .
H11A H 0.285626 0.793803 0.445428 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.220785 0.891315 0.469359 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.261448 0.831214 0.540554 0.053 Uiso 1 1 calc GR . . . .
C12 C 0.3940(3) 0.87277(19) 0.45177(19) 0.0288(6) Uani 1 1 d . . . . .
C13 C 0.4183(3) 0.9465(2) 0.40455(19) 0.0324(6) Uani 1 1 d . . . . .
H13 H 0.366688 0.987597 0.383239 0.039 Uiso 1 1 calc R . . . .
C14 C 0.5329(3) 0.94762(19) 0.39504(19) 0.0312(6) Uani 1 1 d . . . . .
C15 C 0.6041(3) 1.0117(2) 0.3493(2) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.635294 1.034964 0.390011 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.556068 1.058588 0.327517 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.666808 0.982710 0.301146 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.5821(3) 0.6084(2) 0.58183(19) 0.0280(6) Uani 1 1 d . . . . .
C17 C 0.3987(3) 0.7457(2) 0.6278(2) 0.0340(7) Uani 1 1 d . . . . .
C18 C 0.4494(3) 0.66198(19) 0.47606(19) 0.0292(6) Uani 1 1 d . . . . .
C19 C 0.5465(3) 0.8330(2) 0.1861(2) 0.0403(8) Uani 1 1 d . . . . .
H19A H 0.501148 0.814110 0.240906 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.613804 0.849411 0.194294 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.570810 0.786128 0.143225 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.4749(3) 0.9098(2) 0.1549(2) 0.0323(6) Uani 1 1 d . . . . .
C21 C 0.4988(3) 0.9928(2) 0.1369(2) 0.0370(7) Uani 1 1 d . . . . .
H21 H 0.563751 1.011525 0.141623 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4080(3) 1.0420(2) 0.1108(2) 0.0345(7) Uani 1 1 d . . . . .
C23 C 0.3906(4) 1.1342(2) 0.0807(2) 0.0426(8) Uani 1 1 d . . . . .
H23A H 0.382457 1.135472 0.022448 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.456549 1.158130 0.080307 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.321581 1.168445 0.120015 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.2957(3) 0.7439(2) -0.0832(2) 0.0382(7) Uani 1 1 d . . . . .
H24A H 0.373862 0.724051 -0.080015 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.294299 0.737434 -0.142582 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.245970 0.709608 -0.045128 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.2542(3) 0.8373(2) -0.05523(19) 0.0326(7) Uani 1 1 d . . . . .
C26 C 0.2081(3) 0.9061(2) -0.1027(2) 0.0381(7) Uani 1 1 d . . . . .
H26 H 0.198811 0.902108 -0.158292 0.046 Uiso 1 1 calc R . . . .
C27 C 0.1794(3) 0.9803(2) -0.0510(2) 0.0365(7) Uani 1 1 d . . . . .
C28 C 0.1225(4) 1.0717(3) -0.0660(3) 0.0519(10) Uani 1 1 d . . . . .
H28A H 0.052578 1.090121 -0.018669 0.078 Uiso 1 1 calc GR . . . .
H28B H 0.103532 1.073497 -0.120541 0.078 Uiso 1 1 calc GR . . . .
H28C H 0.174652 1.110196 -0.068427 0.078 Uiso 1 1 calc GR . . . .
C29 C -0.0096(3) 1.1277(2) 0.2392(3) 0.0431(8) Uani 1 1 d . . . . .
H29A H 0.043182 1.157276 0.254476 0.065 Uiso 1 1 calc GR . . . .
H29B H -0.085922 1.145446 0.279639 0.065 Uiso 1 1 calc GR . . . .
H29C H -0.012176 1.142446 0.180581 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.0311(3) 1.0312(2) 0.2440(2) 0.0329(6) Uani 1 1 d . . . . .
C31 C -0.0127(3) 0.9734(2) 0.3067(2) 0.0365(7) Uani 1 1 d . . . . .
H31 H -0.077505 0.986842 0.355716 0.044 Uiso 1 1 calc R . . . .
C32 C 0.0591(3) 0.8911(2) 0.28218(19) 0.0302(6) Uani 1 1 d . . . . .
C33 C 0.0518(3) 0.8074(2) 0.3307(2) 0.0343(7) Uani 1 1 d . . . . .
H33A H 0.075371 0.759272 0.289248 0.051 Uiso 1 1 calc GR . . . .
H33B H -0.026814 0.809754 0.366172 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.102266 0.799543 0.367663 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.2017(3) 0.7257(2) 0.12755(19) 0.0319(6) Uani 1 1 d . . . . .
C35 C 0.4259(3) 0.7387(2) 0.06943(19) 0.0306(6) Uani 1 1 d . . . . .
C36 C 0.3108(3) 0.75571(19) 0.2343(2) 0.0294(6) Uani 1 1 d . . . . .
C37 C 0.5832(3) 0.5581(2) 0.2027(2) 0.0325(6) Uani 1 1 d . . . . .
H37 H 0.603884 0.590991 0.240639 0.039 Uiso 1 1 calc R . . . .
C38 C 0.6674(3) 0.5235(2) 0.1262(2) 0.0376(7) Uani 1 1 d . . . . .
H38 H 0.742661 0.533208 0.113320 0.045 Uiso 1 1 calc R . . . .
C39 C 0.6375(3) 0.4743(2) 0.0693(2) 0.0390(7) Uani 1 1 d . . . . .
H39 H 0.692468 0.449781 0.017916 0.047 Uiso 1 1 calc R . . . .
C40 C 0.5241(3) 0.4623(2) 0.0904(2) 0.0353(7) Uani 1 1 d . . . . .
H40 H 0.501598 0.429351 0.053589 0.042 Uiso 1 1 calc R . . . .
C41 C 0.4451(3) 0.50018(19) 0.1671(2) 0.0311(6) Uani 1 1 d . . . . .
C42 C 0.3214(3) 0.4949(2) 0.1945(2) 0.0314(6) Uani 1 1 d . . . . .
C44 C 0.1460(3) 0.5315(2) 0.2997(2) 0.0366(7) Uani 1 1 d . . . . .
C45 C 0.0848(3) 0.5746(2) 0.3867(2) 0.0359(7) Uani 1 1 d . . . . .
C46 C -0.0330(3) 0.5816(2) 0.4263(3) 0.0452(9) Uani 1 1 d . . . . .
H46 H -0.078215 0.559147 0.398618 0.054 Uiso 1 1 calc R . . . .
C47 C -0.0824(3) 0.6229(3) 0.5082(3) 0.0518(10) Uani 1 1 d . . . . .
H47 H -0.161683 0.629363 0.536164 0.062 Uiso 1 1 calc R . . . .
C48 C -0.0121(3) 0.6543(2) 0.5476(3) 0.0483(9) Uani 1 1 d . . . . .
H48 H -0.043153 0.681775 0.602691 0.058 Uiso 1 1 calc R . . . .
C49 C 0.1058(3) 0.6445(2) 0.5038(2) 0.0394(7) Uani 1 1 d . . . . .
H49 H 0.152756 0.665463 0.530954 0.047 Uiso 1 1 calc R . . . .
B1 B 0.7024(3) 0.8354(2) 0.4337(2) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.755505 0.873137 0.403404 0.033 Uiso 1 1 calc R . . . .
B2 B 0.2085(3) 1.0131(2) 0.1012(2) 0.0324(7) Uani 1 1 d . . . . .
H2 H 0.185289 1.075757 0.091064 0.039 Uiso 1 1 calc R . . . .
N22 N 0.2769(3) 0.45237(18) 0.1461(2) 0.0412(7) Uani 1 1 d . . . . .
N23 N 0.0932(3) 0.4908(2) 0.2570(2) 0.0474(8) Uani 1 1 d . . . . .
C43 C 0.1628(3) 0.4530(2) 0.1802(3) 0.0466(9) Uani 1 1 d . . . . .
C51 C 0.1857(4) 0.3593(3) 0.0501(3) 0.0558(11) Uani 1 1 d . . . . .
H51 H 0.265610 0.355858 0.034303 0.067 Uiso 1 1 calc R . . . .
C50 C 0.1120(4) 0.4053(3) 0.1263(4) 0.0677(14) Uani 1 1 d . . . . .
N24 N -0.0039(4) 0.4081(3) 0.1587(4) 0.0970(18) Uani 1 1 d . . . . .
C52 C 0.1364(5) 0.3188(3) -0.0013(4) 0.0783(16) Uani 1 1 d . . . . .
H52 H 0.182320 0.288292 -0.052776 0.094 Uiso 1 1 calc R . . . .
C53 C 0.0178(6) 0.3251(4) 0.0261(7) 0.143(4) Uani 1 1 d . . . . .
H53 H -0.018531 0.303034 -0.009265 0.171 Uiso 1 1 calc R . . . .
C54 C -0.0490(6) 0.3656(4) 0.1093(7) 0.134(4) Uani 1 1 d . . . . .
H54 H -0.127112 0.362620 0.130282 0.161 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.104(2) 2_666 ?
Co1 N3 2.019(2) . ?
Co1 N12 2.103(3) . ?
Co1 N19 2.178(3) . ?
Co1 N20 2.069(3) . ?
Co1 N21 2.208(3) . ?
Fe1 N13 2.006(3) . ?
Fe1 N15 2.031(2) . ?
Fe1 N17 1.992(3) . ?
Fe1 C34 1.939(3) . ?
Fe1 C35 1.928(3) . ?
Fe1 C36 1.902(3) . ?
Fe2 N4 1.987(2) . ?
Fe2 N6 2.009(3) . ?
Fe2 N9 1.993(2) . ?
Fe2 C16 1.918(3) . ?
Fe2 C17 1.932(4) . ?
Fe2 C18 1.896(3) . ?
N1 C17 1.146(4) . ?
N2 C16 1.149(4) . ?
N3 C18 1.151(4) . ?
N4 N5 1.376(3) . ?
N4 C2 1.346(4) . ?
N5 C4 1.351(4) . ?
N5 B1 1.555(4) . ?
N6 N7 1.375(3) . ?
N6 C7 1.353(4) . ?
N7 C9 1.353(4) . ?
N7 B1 1.541(4) . ?
N8 N9 1.382(3) . ?
N8 C14 1.356(4) . ?
N8 B1 1.535(4) . ?
N9 C12 1.351(4) . ?
N10 C35 1.151(4) . ?
N11 C34 1.154(4) . ?
N12 C36 1.151(4) . ?
N13 N14 1.376(3) . ?
N13 C32 1.342(4) . ?
N14 C30 1.346(4) . ?
N14 B2 1.536(4) . ?
N15 N16 1.360(4) . ?
N15 C25 1.347(4) . ?
N16 C27 1.354(4) . ?
N16 B2 1.536(4) . ?
N17 N18 1.371(4) . ?
N17 C20 1.347(4) . ?
N18 C22 1.348(4) . ?
N18 B2 1.549(5) . ?
N19 C37 1.322(4) . ?
N19 C41 1.361(4) . ?
N20 C42 1.333(4) . ?
N20 C44 1.331(4) . ?
N21 C45 1.356(4) . ?
N21 C49 1.335(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.492(4) . ?
C2 C3 1.394(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C4 C5 1.489(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.499(4) . ?
C7 C8 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 C10 1.491(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.489(4) . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(5) . ?
C14 C15 1.495(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.490(5) . ?
C20 C21 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C22 C23 1.491(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.481(5) . ?
C25 C26 1.404(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(5) . ?
C27 C28 1.493(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.490(5) . ?
C30 C31 1.384(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(5) . ?
C32 C33 1.495(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.388(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(5) . ?
C41 C42 1.473(5) . ?
C42 N22 1.333(4) . ?
C44 C45 1.479(5) . ?
C44 N23 1.325(4) . ?
C45 C46 1.382(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(5) . ?
C49 H49 0.9300 . ?
B1 H1 0.9800 . ?
B2 H2 0.9800 . ?
N22 C43 1.345(5) . ?
N23 C43 1.345(5) . ?
C43 C50 1.499(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.400(7) . ?
C51 C52 1.389(5) . ?
C50 N24 1.356(7) . ?
N24 C54 1.351(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.376(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.427(12) . ?
C54 H54 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
N2 Co1 N19 87.17(10) 2_666 . ?
N2 Co1 N21 95.18(10) 2_666 . ?
N3 Co1 N2 88.89(10) . 2_666 ?
N3 Co1 N12 90.47(10) . . ?
N3 Co1 N19 113.11(10) . . ?
N3 Co1 N20 170.72(11) . . ?
N3 Co1 N21 97.96(11) . . ?
N12 Co1 N2 170.87(11) . 2_666 ?
N12 Co1 N19 84.71(10) . . ?
N12 Co1 N21 93.92(10) . . ?
N19 Co1 N21 148.89(10) . . ?
N20 Co1 N2 87.26(10) . 2_666 ?
N20 Co1 N12 94.66(10) . . ?
N20 Co1 N19 75.14(10) . . ?
N20 Co1 N21 74.00(11) . . ?
N13 Fe1 N15 90.57(10) . . ?
N17 Fe1 N13 87.50(10) . . ?
N17 Fe1 N15 90.00(10) . . ?
C34 Fe1 N13 93.64(12) . . ?
C34 Fe1 N15 90.56(11) . . ?
C34 Fe1 N17 178.72(12) . . ?
C35 Fe1 N13 176.37(11) . . ?
C35 Fe1 N15 92.67(11) . . ?
C35 Fe1 N17 90.86(12) . . ?
C35 Fe1 C34 87.96(13) . . ?
C36 Fe1 N13 92.14(12) . . ?
C36 Fe1 N15 173.78(12) . . ?
C36 Fe1 N17 95.70(11) . . ?
C36 Fe1 C34 83.69(12) . . ?
C36 Fe1 C35 84.79(13) . . ?
N4 Fe2 N6 89.24(10) . . ?
N4 Fe2 N9 90.20(10) . . ?
N9 Fe2 N6 90.72(10) . . ?
C16 Fe2 N4 90.59(11) . . ?
C16 Fe2 N6 88.35(11) . . ?
C16 Fe2 N9 178.77(11) . . ?
C16 Fe2 C17 89.39(13) . . ?
C17 Fe2 N4 93.33(12) . . ?
C17 Fe2 N6 176.59(12) . . ?
C17 Fe2 N9 91.51(12) . . ?
C18 Fe2 N4 179.12(12) . . ?
C18 Fe2 N6 90.24(12) . . ?
C18 Fe2 N9 90.52(11) . . ?
C18 Fe2 C16 88.68(12) . . ?
C18 Fe2 C17 87.16(13) . . ?
C16 N2 Co1 172.3(2) . 2_666 ?
C18 N3 Co1 165.2(2) . . ?
N5 N4 Fe2 117.48(17) . . ?
C2 N4 Fe2 135.0(2) . . ?
C2 N4 N5 107.4(2) . . ?
N4 N5 B1 118.0(2) . . ?
C4 N5 N4 109.3(2) . . ?
C4 N5 B1 132.3(2) . . ?
N7 N6 Fe2 116.35(18) . . ?
C7 N6 Fe2 133.8(2) . . ?
C7 N6 N7 106.9(2) . . ?
N6 N7 B1 118.2(2) . . ?
C9 N7 N6 109.4(2) . . ?
C9 N7 B1 132.3(2) . . ?
N9 N8 B1 118.8(2) . . ?
C14 N8 N9 109.2(2) . . ?
C14 N8 B1 130.7(3) . . ?
N8 N9 Fe2 116.87(18) . . ?
C12 N9 Fe2 136.0(2) . . ?
C12 N9 N8 107.0(2) . . ?
C36 N12 Co1 150.3(2) . . ?
N14 N13 Fe1 117.48(19) . . ?
C32 N13 Fe1 135.1(2) . . ?
C32 N13 N14 107.0(2) . . ?
N13 N14 B2 118.9(3) . . ?
C30 N14 N13 110.0(2) . . ?
C30 N14 B2 131.1(3) . . ?
N16 N15 Fe1 117.35(18) . . ?
C25 N15 Fe1 134.9(2) . . ?
C25 N15 N16 107.2(2) . . ?
N15 N16 B2 118.5(2) . . ?
C27 N16 N15 110.1(3) . . ?
C27 N16 B2 131.2(3) . . ?
N18 N17 Fe1 116.49(19) . . ?
C20 N17 Fe1 135.8(2) . . ?
C20 N17 N18 107.3(2) . . ?
N17 N18 B2 119.6(2) . . ?
C22 N18 N17 109.4(3) . . ?
C22 N18 B2 130.7(3) . . ?
C37 N19 Co1 126.8(2) . . ?
C37 N19 C41 117.7(3) . . ?
C41 N19 Co1 115.3(2) . . ?
C42 N20 Co1 119.5(2) . . ?
C44 N20 Co1 121.8(2) . . ?
C44 N20 C42 118.1(3) . . ?
C45 N21 Co1 115.8(2) . . ?
C49 N21 Co1 126.5(2) . . ?
C49 N21 C45 117.7(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N4 C2 C1 123.8(3) . . ?
N4 C2 C3 108.7(3) . . ?
C3 C2 C1 127.4(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
N5 C4 C3 107.8(3) . . ?
N5 C4 C5 124.4(3) . . ?
C3 C4 C5 127.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N6 C7 C6 124.7(3) . . ?
N6 C7 C8 109.4(3) . . ?
C8 C7 C6 125.8(3) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.3(3) . . ?
C9 C8 H8 126.8 . . ?
N7 C9 C8 107.8(3) . . ?
N7 C9 C10 123.8(3) . . ?
C8 C9 C10 128.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N9 C12 C11 124.3(3) . . ?
N9 C12 C13 108.9(3) . . ?
C13 C12 C11 126.8(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 C12 107.3(3) . . ?
C14 C13 H13 126.3 . . ?
N8 C14 C13 107.6(3) . . ?
N8 C14 C15 122.6(3) . . ?
C13 C14 C15 129.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 Fe2 176.4(3) . . ?
N1 C17 Fe2 177.8(3) . . ?
N3 C18 Fe2 175.9(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N17 C20 C19 123.8(3) . . ?
N17 C20 C21 108.6(3) . . ?
C21 C20 C19 127.5(3) . . ?
C20 C21 H21 126.6 . . ?
C22 C21 C20 106.9(3) . . ?
C22 C21 H21 126.6 . . ?
N18 C22 C21 107.8(3) . . ?
N18 C22 C23 122.4(3) . . ?
C21 C22 C23 129.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N15 C25 C24 124.7(3) . . ?
N15 C25 C26 108.7(3) . . ?
C26 C25 C24 126.7(3) . . ?
C25 C26 H26 126.8 . . ?
C27 C26 C25 106.4(3) . . ?
C27 C26 H26 126.8 . . ?
N16 C27 C26 107.5(3) . . ?
N16 C27 C28 122.4(3) . . ?
C26 C27 C28 130.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
N14 C30 C29 123.2(3) . . ?
N14 C30 C31 107.3(3) . . ?
C31 C30 C29 129.5(3) . . ?
C30 C31 H31 126.7 . . ?
C30 C31 C32 106.7(3) . . ?
C32 C31 H31 126.7 . . ?
N13 C32 C31 109.0(3) . . ?
N13 C32 C33 123.5(3) . . ?
C31 C32 C33 127.5(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N11 C34 Fe1 177.4(3) . . ?
N10 C35 Fe1 177.8(3) . . ?
N12 C36 Fe1 172.0(3) . . ?
N19 C37 H37 118.4 . . ?
N19 C37 C38 123.3(3) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(3) . . ?
C41 C40 H40 120.6 . . ?
N19 C41 C40 122.7(3) . . ?
N19 C41 C42 113.8(3) . . ?
C40 C41 C42 123.5(3) . . ?
N20 C42 C41 115.2(3) . . ?
N22 C42 N20 122.8(3) . . ?
N22 C42 C41 122.0(3) . . ?
N20 C44 C45 113.9(3) . . ?
N23 C44 N20 124.0(3) . . ?
N23 C44 C45 122.1(3) . . ?
N21 C45 C44 114.2(3) . . ?
N21 C45 C46 122.9(3) . . ?
C46 C45 C44 122.8(3) . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.6(4) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 118.9(3) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.2(4) . . ?
C49 C48 H48 120.4 . . ?
N21 C49 C48 122.7(4) . . ?
N21 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
N5 B1 H1 110.9 . . ?
N7 B1 N5 109.4(2) . . ?
N7 B1 H1 110.9 . . ?
N8 B1 N5 108.6(2) . . ?
N8 B1 N7 105.9(2) . . ?
N8 B1 H1 110.9 . . ?
N14 B2 N16 107.7(3) . . ?
N14 B2 N18 107.4(2) . . ?
N14 B2 H2 111.2 . . ?
N16 B2 N18 108.0(3) . . ?
N16 B2 H2 111.2 . . ?
N18 B2 H2 111.2 . . ?
C42 N22 C43 114.9(3) . . ?
C44 N23 C43 114.1(3) . . ?
N22 C43 N23 126.1(3) . . ?
N22 C43 C50 115.3(4) . . ?
N23 C43 C50 118.6(4) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C52 C51 C50 118.3(4) . . ?
C51 C50 C43 119.0(4) . . ?
N24 C50 C43 115.6(5) . . ?
N24 C50 C51 125.3(4) . . ?
C54 N24 C50 115.1(6) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.2(6) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
N24 C54 C53 122.9(6) . . ?
N24 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.625
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_171030-4_sq
_database_code_depnum_ccdc_archive 'CCDC 1840682'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H112 B4 Fe6 N48'
_chemical_formula_sum            'C108 H112 B4 Fe6 N48'
_chemical_formula_weight         2460.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.73660(10)
_cell_length_b                   15.9647(2)
_cell_length_c                   17.5474(2)
_cell_angle_alpha                82.9140(10)
_cell_angle_beta                 71.8690(10)
_cell_angle_gamma                84.3630(10)
_cell_volume                     3094.52(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18397
_cell_measurement_temperature    298.5(2)
_cell_measurement_theta_max      73.1500
_cell_measurement_theta_min      3.9680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32897
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.437
_diffrn_reflns_theta_min         3.667
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.5(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -49.00   0.50    0.50    --    0.00 -77.00 150.00   54
  2  ω     -4.00  41.00   0.50    0.50    --    0.00  57.00-150.00   90
  3  ω    -19.00   6.00   0.50    0.50    --    0.00  38.00-180.00   50
  4  ω    -38.00  89.00   0.50    0.50    --    0.00  82.00  90.00  254
  5  ω    -58.00 -32.00   0.50    0.50    --    0.00 -57.00 -30.00   52
  6  ω    -39.00 -12.00   0.50    0.50    --    0.00 -77.00 150.00   54
  7  ω    -36.00  89.00   0.50    0.50    --    0.00  77.00 -90.00  250
  8  ω     10.00  44.00   0.50    0.50    --    0.00  38.00-180.00   68
  9  ω     37.00 115.00   0.50    1.61    --   98.20 -82.00 -60.00  156
 10  ω     80.00 125.00   0.50    1.61    --   98.20 -82.00 120.00   90
 11  ω     19.00 105.00   0.50    1.61    --   98.20 -15.00 150.00  172
 12  ω    142.00 168.00   0.50    1.61    --   98.20 -15.00 150.00   52
 13  ω     14.00 102.00   0.50    1.61    --   98.20 -61.00   0.00  176
 14  ω     10.00 104.00   0.50    1.61    --   98.20 -61.00 -60.00  188
 15  ω     58.00  86.00   0.50    1.61    --   98.20 -82.00 150.00   56
 16  ω     29.00  54.00   0.50    1.61    --   98.20 -82.00 150.00   50
 17  ω     10.00 124.00   0.50    1.61    --   98.20 -30.00 150.00  228
 18  ω     91.00 137.00   0.50    1.61    --   98.20 -82.00   0.00   92
 19  ω     53.00 102.00   0.50    1.61    --   98.20 -82.00-120.00   98
 20  ω     70.00 119.00   0.50    1.61    --   98.20  61.00   0.00   98
 21  ω     69.00 178.00   0.50    1.61    --   98.20  45.00  90.00  218
 22  ω      9.00  40.00   0.50    1.61    --   98.20 -82.00-180.00   62
 23  ω      9.00 128.50   0.50    1.61    --   98.20 -82.00  60.00  239
 24  ω     13.00  97.00   0.50    1.61    --   98.20 -61.00 150.00  168
 25  ω     72.00 187.00   0.50    1.61    --   98.20  45.00 120.00  230
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1097204000
_diffrn_orient_matrix_UB_12      -0.0627792000
_diffrn_orient_matrix_UB_13      -0.0042664000
_diffrn_orient_matrix_UB_21      0.0786750000
_diffrn_orient_matrix_UB_22      0.0742537000
_diffrn_orient_matrix_UB_23      -0.0077659000
_diffrn_orient_matrix_UB_31      -0.0304257000
_diffrn_orient_matrix_UB_32      -0.0062619000
_diffrn_orient_matrix_UB_33      0.0924048000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10716
_reflns_number_total             12058
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.075
_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)+(0.0477P)²+0.6631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C21(H21), C26(H26), C31(H31), C37(H37), C38(H38),
 C39(H39), C40(H40), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52),
  C53(H53), C54(H54)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C33(H33A,
 H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45517(2) 0.26685(2) 0.15938(2) 0.03251(7) Uani 1 1 d . . . . .
Fe2 Fe 0.12520(2) 0.07204(2) 0.29882(2) 0.02912(7) Uani 1 1 d . . . . .
Fe3 Fe 0.03614(2) 0.21481(2) 0.55864(2) 0.03268(7) Uani 1 1 d . . . . .
N1 N 0.62093(13) 0.30286(10) 0.09323(9) 0.0385(3) Uani 1 1 d . . . . .
N2 N 0.65601(14) 0.37650(10) 0.10965(10) 0.0411(4) Uani 1 1 d . . . . .
N3 N 0.47197(13) 0.31187(10) 0.25742(9) 0.0375(3) Uani 1 1 d . . . . .
N4 N 0.51788(15) 0.38980(10) 0.24708(10) 0.0430(4) Uani 1 1 d . . . . .
N5 N 0.38475(14) 0.38045(10) 0.13293(9) 0.0391(3) Uani 1 1 d . . . . .
N6 N 0.45164(15) 0.44822(10) 0.12923(10) 0.0418(4) Uani 1 1 d . . . . .
N7 N 0.4070(2) 0.20462(16) 0.01477(13) 0.0728(6) Uani 1 1 d . . . . .
N8 N 0.57091(19) 0.09590(12) 0.20672(14) 0.0676(6) Uani 1 1 d . . . . .
N9 N 0.22311(14) 0.18217(10) 0.24919(9) 0.0404(3) Uani 1 1 d . . . . .
N10 N 0.15455(16) 0.37311(10) 0.52455(10) 0.0465(4) Uani 1 1 d . . . . .
N11 N 0.09551(15) 0.32269(10) 0.49275(10) 0.0423(4) Uani 1 1 d . . . . .
N12 N 0.05530(16) 0.33165(11) 0.66859(10) 0.0459(4) Uani 1 1 d . . . . .
N13 N -0.02057(15) 0.27700(10) 0.65842(9) 0.0417(4) Uani 1 1 d . . . . .
N14 N 0.24712(15) 0.25474(10) 0.59687(10) 0.0429(4) Uani 1 1 d . . . . .
N15 N 0.19604(14) 0.18903(9) 0.57810(9) 0.0366(3) Uani 1 1 d . . . . .
N16 N 0.10317(14) 0.11163(10) 0.41302(9) 0.0383(3) Uani 1 1 d . . . . .
N17 N -0.21204(19) 0.25063(15) 0.53159(13) 0.0676(6) Uani 1 1 d . . . . .
N18 N -0.05648(14) 0.04669(10) 0.65066(9) 0.0391(3) Uani 1 1 d . . . . .
N19 N 0.29245(13) -0.00368(9) 0.23170(8) 0.0343(3) Uani 1 1 d . . . . .
N20 N 0.11850(13) 0.06556(9) 0.17969(8) 0.0329(3) Uani 1 1 d . . . . .
N21 N -0.05055(13) 0.13403(10) 0.29300(8) 0.0345(3) Uani 1 1 d . . . . .
N22 N 0.02358(15) 0.11227(11) 0.08064(9) 0.0441(4) Uani 1 1 d . . . . .
N23 N 0.21308(14) 0.03303(10) 0.04670(9) 0.0386(3) Uani 1 1 d . . . . .
N24 N 0.02422(18) 0.12307(16) -0.07364(11) 0.0695(6) Uani 1 1 d . . . . .
C1 C -0.2289(2) 0.23227(17) 0.73296(15) 0.0634(6) Uani 1 1 d . . . . .
H1A H -0.269226 0.252527 0.693704 0.095 Uiso 1 1 calc GR . . . .
H1B H -0.282982 0.238077 0.786055 0.095 Uiso 1 1 calc GR . . . .
H1C H -0.202746 0.173780 0.727721 0.095 Uiso 1 1 calc GR . . . .
C2 C -0.12277(19) 0.28255(13) 0.71961(12) 0.0478(5) Uani 1 1 d . . . . .
C3 C -0.1115(2) 0.34189(16) 0.76821(14) 0.0616(6) Uani 1 1 d . . . . .
H3 H -0.169197 0.358152 0.814698 0.074 Uiso 1 1 calc R . . . .
C4 C 0.0007(2) 0.37189(15) 0.73456(14) 0.0565(6) Uani 1 1 d . . . . .
C5 C 0.0576(3) 0.43736(19) 0.76203(19) 0.0833(9) Uani 1 1 d . . . . .
H5A H 0.130823 0.413356 0.771439 0.125 Uiso 1 1 calc GR . . . .
H5B H 0.003567 0.456489 0.811020 0.125 Uiso 1 1 calc GR . . . .
H5C H 0.074831 0.484304 0.721270 0.125 Uiso 1 1 calc GR . . . .
C6 C 0.0276(2) 0.33223(15) 0.36947(14) 0.0609(6) Uani 1 1 d . . . . .
H6A H 0.064542 0.277628 0.355305 0.091 Uiso 1 1 calc GR . . . .
H6B H 0.037699 0.370509 0.321487 0.091 Uiso 1 1 calc GR . . . .
H6C H -0.056504 0.327427 0.396797 0.091 Uiso 1 1 calc GR . . . .
C7 C 0.0853(2) 0.36508(13) 0.42362(12) 0.0493(5) Uani 1 1 d . . . . .
C8 C 0.1366(2) 0.44183(15) 0.41269(16) 0.0640(6) Uani 1 1 d . . . . .
H8 H 0.141430 0.483199 0.369764 0.077 Uiso 1 1 calc R . . . .
C9 C 0.1787(2) 0.44587(13) 0.47604(15) 0.0570(6) Uani 1 1 d . . . . .
C10 C 0.2412(3) 0.51485(16) 0.4948(2) 0.0822(9) Uani 1 1 d . . . . .
H10A H 0.198564 0.530870 0.547647 0.123 Uiso 1 1 calc GR . . . .
H10B H 0.243210 0.562948 0.455804 0.123 Uiso 1 1 calc GR . . . .
H10C H 0.321841 0.494811 0.492792 0.123 Uiso 1 1 calc GR . . . .
C11 C 0.2555(2) 0.03631(13) 0.55665(15) 0.0549(5) Uani 1 1 d . . . . .
H11A H 0.180031 0.017516 0.591840 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.319367 -0.003050 0.564014 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.255073 0.039685 0.501729 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.27400(18) 0.12117(12) 0.57579(11) 0.0410(4) Uani 1 1 d . . . . .
C13 C 0.3741(2) 0.14372(14) 0.59311(13) 0.0512(5) Uani 1 1 d . . . . .
H13 H 0.440989 0.108517 0.595823 0.061 Uiso 1 1 calc R . . . .
C14 C 0.3552(2) 0.22794(15) 0.60545(13) 0.0509(5) Uani 1 1 d . . . . .
C15 C 0.4356(3) 0.28401(19) 0.6249(2) 0.0777(8) Uani 1 1 d . . . . .
H15A H 0.444056 0.334994 0.588878 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.513125 0.255080 0.618830 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.401121 0.297853 0.679418 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.08062(16) 0.15126(11) 0.46660(10) 0.0340(4) Uani 1 1 d . . . . .
C17 C -0.1191(2) 0.23773(13) 0.54129(12) 0.0458(5) Uani 1 1 d . . . . .
C18 C -0.02253(16) 0.11047(12) 0.61787(10) 0.0355(4) Uani 1 1 d . . . . .
C19 C 0.3948(2) 0.20284(17) 0.37323(14) 0.0633(6) Uani 1 1 d . . . . .
H19A H 0.311523 0.204927 0.376302 0.095 Uiso 1 1 calc GR . . . .
H19B H 0.402646 0.191216 0.426434 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.438143 0.158967 0.340763 0.095 Uiso 1 1 calc GR . . . .
C20 C 0.44476(17) 0.28554(14) 0.33634(11) 0.0447(4) Uani 1 1 d . . . . .
C21 C 0.4734(2) 0.34703(17) 0.37574(13) 0.0589(6) Uani 1 1 d . . . . .
H21 H 0.463424 0.344824 0.430632 0.071 Uiso 1 1 calc R . . . .
C22 C 0.5190(2) 0.41127(16) 0.31860(14) 0.0563(6) Uani 1 1 d . . . . .
C23 C 0.5637(3) 0.4930(2) 0.3276(2) 0.0958(11) Uani 1 1 d . . . . .
H23A H 0.644050 0.498388 0.292190 0.144 Uiso 1 1 calc GR . . . .
H23B H 0.563279 0.493919 0.382326 0.144 Uiso 1 1 calc GR . . . .
H23C H 0.512326 0.539271 0.314192 0.144 Uiso 1 1 calc GR . . . .
C24 C 0.1907(2) 0.35846(16) 0.10924(16) 0.0620(6) Uani 1 1 d . . . . .
H24A H 0.225212 0.313107 0.076330 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.134529 0.392859 0.087202 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.149976 0.335516 0.163013 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.28810(18) 0.41125(13) 0.11107(12) 0.0446(4) Uani 1 1 d . . . . .
C26 C 0.2937(2) 0.49818(14) 0.09246(13) 0.0527(5) Uani 1 1 d . . . . .
H26 H 0.237971 0.534906 0.075404 0.063 Uiso 1 1 calc R . . . .
C27 C 0.3968(2) 0.51955(12) 0.10395(12) 0.0486(5) Uani 1 1 d . . . . .
C28 C 0.4485(3) 0.60400(14) 0.09180(17) 0.0690(7) Uani 1 1 d . . . . .
H28A H 0.451553 0.618898 0.142457 0.104 Uiso 1 1 calc GR . . . .
H28B H 0.398916 0.645872 0.070558 0.104 Uiso 1 1 calc GR . . . .
H28C H 0.528185 0.601387 0.054603 0.104 Uiso 1 1 calc GR . . . .
C29 C 0.7168(2) 0.18541(15) 0.00764(14) 0.0579(6) Uani 1 1 d . . . . .
H29A H 0.660527 0.149542 0.046102 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.795771 0.157493 -0.004419 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.694130 0.197105 -0.040828 0.087 Uiso 1 1 calc GR . . . .
C30 C 0.71702(17) 0.26598(13) 0.04180(11) 0.0432(4) Uani 1 1 d . . . . .
C31 C 0.81416(18) 0.31548(15) 0.02667(13) 0.0514(5) Uani 1 1 d . . . . .
H31 H 0.891700 0.304358 -0.006712 0.062 Uiso 1 1 calc R . . . .
C32 C 0.77393(18) 0.38390(15) 0.07034(13) 0.0494(5) Uani 1 1 d . . . . .
C33 C 0.8396(2) 0.4565(2) 0.07817(19) 0.0788(8) Uani 1 1 d . . . . .
H33A H 0.800797 0.508697 0.062632 0.118 Uiso 1 1 calc GR . . . .
H33B H 0.921055 0.451827 0.043813 0.118 Uiso 1 1 calc GR . . . .
H33C H 0.839040 0.455714 0.133074 0.118 Uiso 1 1 calc GR . . . .
C34 C 0.30679(17) 0.21872(11) 0.21698(11) 0.0365(4) Uani 1 1 d . . . . .
C35 C 0.42850(18) 0.22607(13) 0.06798(12) 0.0461(5) Uani 1 1 d . . . . .
C36 C 0.52639(18) 0.15841(13) 0.18760(13) 0.0452(4) Uani 1 1 d . . . . .
C37 C 0.37549(18) -0.04182(13) 0.26307(12) 0.0436(4) Uani 1 1 d . . . . .
H37 H 0.365463 -0.038295 0.317301 0.052 Uiso 1 1 calc R . . . .
C38 C 0.4763(2) -0.08661(14) 0.21886(13) 0.0513(5) Uani 1 1 d . . . . .
H38 H 0.532305 -0.112937 0.243119 0.062 Uiso 1 1 calc R . . . .
C39 C 0.49249(19) -0.09158(15) 0.13843(14) 0.0528(5) Uani 1 1 d . . . . .
H39 H 0.559983 -0.120950 0.107437 0.063 Uiso 1 1 calc R . . . .
C40 C 0.40757(17) -0.05255(13) 0.10430(12) 0.0434(4) Uani 1 1 d . . . . .
H40 H 0.416473 -0.055064 0.050064 0.052 Uiso 1 1 calc R . . . .
C41 C 0.30852(16) -0.00944(11) 0.15281(10) 0.0337(4) Uani 1 1 d . . . . .
C42 C 0.20994(15) 0.03179(11) 0.12319(10) 0.0332(4) Uani 1 1 d . . . . .
C43 C 0.11753(17) 0.07373(13) 0.02871(10) 0.0399(4) Uani 1 1 d . . . . .
C44 C 0.02894(16) 0.10572(12) 0.15592(10) 0.0359(4) Uani 1 1 d . . . . .
C45 C -0.06804(16) 0.14448(12) 0.21986(10) 0.0370(4) Uani 1 1 d . . . . .
C46 C -0.1678(2) 0.18754(17) 0.20590(13) 0.0582(6) Uani 1 1 d . . . . .
H46 H -0.177443 0.192971 0.154854 0.070 Uiso 1 1 calc R . . . .
C47 C -0.2534(2) 0.22258(19) 0.26902(15) 0.0697(7) Uani 1 1 d . . . . .
H47 H -0.320997 0.253163 0.260997 0.084 Uiso 1 1 calc R . . . .
C48 C -0.23727(19) 0.21167(16) 0.34409(13) 0.0571(6) Uani 1 1 d . . . . .
H48 H -0.294195 0.234338 0.387664 0.069 Uiso 1 1 calc R . . . .
C49 C -0.13560(17) 0.16668(13) 0.35370(11) 0.0429(4) Uani 1 1 d . . . . .
H49 H -0.125867 0.158717 0.404762 0.051 Uiso 1 1 calc R . . . .
C50 C 0.11610(18) 0.07749(14) -0.05640(11) 0.0428(4) Uani 1 1 d . . . . .
C51 C 0.20547(19) 0.03535(13) -0.11261(11) 0.0449(4) Uani 1 1 d . . . . .
H51 H 0.267074 0.002827 -0.098135 0.054 Uiso 1 1 calc R . . . .
C52 C 0.2010(2) 0.04276(15) -0.19093(12) 0.0526(5) Uani 1 1 d . . . . .
H52 H 0.260143 0.015501 -0.230294 0.063 Uiso 1 1 calc R . . . .
C53 C 0.1092(2) 0.09030(17) -0.20979(12) 0.0605(6) Uani 1 1 d . . . . .
H53 H 0.105110 0.097030 -0.262298 0.073 Uiso 1 1 calc R . . . .
C54 C 0.0227(2) 0.1282(2) -0.14955(14) 0.0775(9) Uani 1 1 d . . . . .
H54 H -0.041009 0.159333 -0.162624 0.093 Uiso 1 1 calc R . . . .
B1 B 0.5599(2) 0.43504(14) 0.16172(14) 0.0445(5) Uani 1 1 d . . . . .
H1 H 0.592099 0.489270 0.162205 0.053 Uiso 1 1 calc R . . . .
B2 B 0.1778(2) 0.34225(15) 0.60453(15) 0.0467(5) Uani 1 1 d . . . . .
H2 H 0.223239 0.382685 0.619119 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0279(15) . ?
Fe1 N3 2.0147(15) . ?
Fe1 N5 1.9810(16) . ?
Fe1 C34 1.9027(18) . ?
Fe1 C35 1.925(2) . ?
Fe1 C36 1.924(2) . ?
Fe2 N9 2.1369(15) . ?
Fe2 N16 2.1072(15) . ?
Fe2 N18 2.1142(15) 2_556 ?
Fe2 N19 2.2688(15) . ?
Fe2 N20 2.1316(14) . ?
Fe2 N21 2.2248(15) . ?
Fe3 N11 2.0079(16) . ?
Fe3 N13 2.0169(15) . ?
Fe3 N15 2.0052(16) . ?
Fe3 C16 1.9198(17) . ?
Fe3 C17 1.932(2) . ?
Fe3 C18 1.9188(19) . ?
N1 N2 1.374(2) . ?
N1 C30 1.342(2) . ?
N2 C32 1.350(2) . ?
N2 B1 1.530(3) . ?
N3 N4 1.373(2) . ?
N3 C20 1.343(2) . ?
N4 C22 1.345(3) . ?
N4 B1 1.533(3) . ?
N5 N6 1.382(2) . ?
N5 C25 1.338(3) . ?
N6 C27 1.348(3) . ?
N6 B1 1.534(3) . ?
N7 C35 1.138(3) . ?
N8 C36 1.143(3) . ?
N9 C34 1.145(2) . ?
N10 N11 1.379(2) . ?
N10 C9 1.351(3) . ?
N10 B2 1.526(3) . ?
N11 C7 1.347(3) . ?
N12 N13 1.370(2) . ?
N12 C4 1.343(3) . ?
N12 B2 1.534(3) . ?
N13 C2 1.342(2) . ?
N14 N15 1.378(2) . ?
N14 C14 1.346(3) . ?
N14 B2 1.545(3) . ?
N15 C12 1.344(2) . ?
N16 C16 1.146(2) . ?
N17 C17 1.151(3) . ?
N18 C18 1.149(2) . ?
N19 C37 1.326(2) . ?
N19 C41 1.351(2) . ?
N20 C42 1.335(2) . ?
N20 C44 1.328(2) . ?
N21 C45 1.350(2) . ?
N21 C49 1.333(2) . ?
N22 C43 1.343(2) . ?
N22 C44 1.333(2) . ?
N23 C42 1.329(2) . ?
N23 C43 1.344(2) . ?
N24 C50 1.334(3) . ?
N24 C54 1.330(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.489(3) . ?
C2 C3 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C4 C5 1.494(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.493(3) . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(4) . ?
C9 C10 1.502(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.487(3) . ?
C12 C13 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 C15 1.500(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.487(3) . ?
C20 C21 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(3) . ?
C22 C23 1.497(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.495(3) . ?
C25 C26 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(3) . ?
C27 C28 1.497(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.485(3) . ?
C30 C31 1.390(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(3) . ?
C32 C33 1.496(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(3) . ?
C41 C42 1.477(2) . ?
C43 C50 1.493(2) . ?
C44 C45 1.475(2) . ?
C45 C46 1.372(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.381(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.358(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.372(3) . ?
C54 H54 0.9300 . ?
B1 H1 0.9800 . ?
B2 H2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N1 90.87(6) . . ?
N5 Fe1 N1 90.02(6) . . ?
N5 Fe1 N3 87.25(6) . . ?
C34 Fe1 N1 172.49(7) . . ?
C34 Fe1 N3 93.57(7) . . ?
C34 Fe1 N5 96.24(7) . . ?
C34 Fe1 C35 83.72(8) . . ?
C34 Fe1 C36 84.68(8) . . ?
C35 Fe1 N1 92.08(7) . . ?
C35 Fe1 N3 176.38(8) . . ?
C35 Fe1 N5 90.66(8) . . ?
C36 Fe1 N1 89.22(7) . . ?
C36 Fe1 N3 90.71(8) . . ?
C36 Fe1 N5 177.81(8) . . ?
C36 Fe1 C35 91.42(9) . . ?
N9 Fe2 N19 86.69(6) . . ?
N9 Fe2 N21 94.73(6) . . ?
N16 Fe2 N9 86.83(6) . . ?
N16 Fe2 N18 92.42(6) . 2_556 ?
N16 Fe2 N19 122.25(6) . . ?
N16 Fe2 N20 163.46(6) . . ?
N16 Fe2 N21 92.94(6) . . ?
N18 Fe2 N9 170.29(6) 2_556 . ?
N18 Fe2 N19 85.52(6) 2_556 . ?
N18 Fe2 N20 97.53(6) 2_556 . ?
N18 Fe2 N21 94.98(6) 2_556 . ?
N20 Fe2 N9 85.54(6) . . ?
N20 Fe2 N19 71.92(5) . . ?
N20 Fe2 N21 73.12(5) . . ?
N21 Fe2 N19 144.79(5) . . ?
N11 Fe3 N13 89.63(7) . . ?
N15 Fe3 N11 89.67(7) . . ?
N15 Fe3 N13 89.22(6) . . ?
C16 Fe3 N11 93.48(7) . . ?
C16 Fe3 N13 176.11(7) . . ?
C16 Fe3 N15 93.14(7) . . ?
C16 Fe3 C17 86.89(8) . . ?
C17 Fe3 N11 91.45(8) . . ?
C17 Fe3 N13 90.69(8) . . ?
C17 Fe3 N15 178.88(8) . . ?
C18 Fe3 N11 177.58(7) . . ?
C18 Fe3 N13 92.32(7) . . ?
C18 Fe3 N15 91.79(7) . . ?
C18 Fe3 C16 84.51(7) . . ?
C18 Fe3 C17 87.10(8) . . ?
N2 N1 Fe1 117.08(11) . . ?
C30 N1 Fe1 134.90(14) . . ?
C30 N1 N2 107.29(15) . . ?
N1 N2 B1 117.99(15) . . ?
C32 N2 N1 109.34(16) . . ?
C32 N2 B1 132.55(17) . . ?
N4 N3 Fe1 117.46(11) . . ?
C20 N3 Fe1 135.62(14) . . ?
C20 N3 N4 106.88(15) . . ?
N3 N4 B1 118.64(15) . . ?
C22 N4 N3 109.61(17) . . ?
C22 N4 B1 131.73(18) . . ?
N6 N5 Fe1 116.53(12) . . ?
C25 N5 Fe1 136.23(14) . . ?
C25 N5 N6 107.05(16) . . ?
N5 N6 B1 119.49(15) . . ?
C27 N6 N5 109.16(17) . . ?
C27 N6 B1 130.87(17) . . ?
C34 N9 Fe2 155.66(16) . . ?
N11 N10 B2 118.98(15) . . ?
C9 N10 N11 109.42(18) . . ?
C9 N10 B2 131.57(19) . . ?
N10 N11 Fe3 117.35(12) . . ?
C7 N11 Fe3 135.71(15) . . ?
C7 N11 N10 106.73(16) . . ?
N13 N12 B2 118.92(15) . . ?
C4 N12 N13 109.74(17) . . ?
C4 N12 B2 131.18(18) . . ?
N12 N13 Fe3 117.47(12) . . ?
C2 N13 Fe3 135.14(14) . . ?
C2 N13 N12 107.27(15) . . ?
N15 N14 B2 119.12(16) . . ?
C14 N14 N15 109.75(16) . . ?
C14 N14 B2 131.14(17) . . ?
N14 N15 Fe3 117.08(12) . . ?
C12 N15 Fe3 136.13(13) . . ?
C12 N15 N14 106.76(15) . . ?
C16 N16 Fe2 162.97(15) . . ?
C18 N18 Fe2 174.27(15) . 2_556 ?
C37 N19 Fe2 125.65(12) . . ?
C37 N19 C41 117.67(16) . . ?
C41 N19 Fe2 116.68(11) . . ?
C42 N20 Fe2 122.17(11) . . ?
C44 N20 Fe2 120.28(11) . . ?
C44 N20 C42 116.92(14) . . ?
C45 N21 Fe2 116.45(11) . . ?
C49 N21 Fe2 125.82(12) . . ?
C49 N21 C45 117.55(16) . . ?
C44 N22 C43 114.36(16) . . ?
C42 N23 C43 114.89(15) . . ?
C54 N24 C50 116.72(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N13 C2 C1 125.14(18) . . ?
N13 C2 C3 108.48(19) . . ?
C3 C2 C1 126.37(19) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 107.03(19) . . ?
C4 C3 H3 126.5 . . ?
N12 C4 C3 107.47(19) . . ?
N12 C4 C5 123.6(2) . . ?
C3 C4 C5 129.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N11 C7 C6 124.17(19) . . ?
N11 C7 C8 108.6(2) . . ?
C8 C7 C6 127.2(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 C7 107.7(2) . . ?
C9 C8 H8 126.2 . . ?
N10 C9 C8 107.5(2) . . ?
N10 C9 C10 122.4(2) . . ?
C8 C9 C10 130.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N15 C12 C11 124.88(18) . . ?
N15 C12 C13 109.02(18) . . ?
C13 C12 C11 126.10(19) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 C12 106.90(19) . . ?
C14 C13 H13 126.6 . . ?
N14 C14 C13 107.57(18) . . ?
N14 C14 C15 123.5(2) . . ?
C13 C14 C15 128.9(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N16 C16 Fe3 177.31(16) . . ?
N17 C17 Fe3 179.2(2) . . ?
N18 C18 Fe3 177.46(15) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N3 C20 C19 124.40(19) . . ?
N3 C20 C21 108.77(19) . . ?
C21 C20 C19 126.8(2) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 C20 107.02(19) . . ?
C22 C21 H21 126.5 . . ?
N4 C22 C21 107.7(2) . . ?
N4 C22 C23 122.7(2) . . ?
C21 C22 C23 129.6(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N5 C25 C24 123.98(19) . . ?
N5 C25 C26 108.93(19) . . ?
C26 C25 C24 127.1(2) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 C25 107.04(19) . . ?
C27 C26 H26 126.5 . . ?
N6 C27 C26 107.80(18) . . ?
N6 C27 C28 122.3(2) . . ?
C26 C27 C28 129.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
N1 C30 C29 124.57(18) . . ?
N1 C30 C31 108.75(18) . . ?
C31 C30 C29 126.68(19) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 C30 106.98(18) . . ?
C32 C31 H31 126.5 . . ?
N2 C32 C31 107.61(18) . . ?
N2 C32 C33 122.1(2) . . ?
C31 C32 C33 130.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 Fe1 173.13(17) . . ?
N7 C35 Fe1 176.3(2) . . ?
N8 C36 Fe1 176.7(2) . . ?
N19 C37 H37 118.5 . . ?
N19 C37 C38 123.04(18) . . ?
C38 C37 H37 118.5 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.91(19) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.25(19) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.34(18) . . ?
C41 C40 H40 120.8 . . ?
N19 C41 C40 122.78(17) . . ?
N19 C41 C42 114.41(15) . . ?
C40 C41 C42 122.79(16) . . ?
N20 C42 C41 114.35(14) . . ?
N23 C42 N20 123.81(16) . . ?
N23 C42 C41 121.82(15) . . ?
N22 C43 N23 125.57(16) . . ?
N22 C43 C50 117.06(16) . . ?
N23 C43 C50 117.37(16) . . ?
N20 C44 N22 124.38(16) . . ?
N20 C44 C45 114.98(15) . . ?
N22 C44 C45 120.64(16) . . ?
N21 C45 C44 114.52(15) . . ?
N21 C45 C46 122.90(17) . . ?
C46 C45 C44 122.58(17) . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(2) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.98(19) . . ?
C49 C48 H48 120.5 . . ?
N21 C49 C48 122.84(18) . . ?
N21 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
N24 C50 C43 116.00(17) . . ?
N24 C50 C51 123.15(17) . . ?
C51 C50 C43 120.85(17) . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.27(19) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.3(2) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.8 . . ?
C52 C53 C54 118.4(2) . . ?
C54 C53 H53 120.8 . . ?
N24 C54 C53 124.1(2) . . ?
N24 C54 H54 117.9 . . ?
C53 C54 H54 117.9 . . ?
N2 B1 N4 107.62(17) . . ?
N2 B1 N6 109.04(16) . . ?
N2 B1 H1 110.8 . . ?
N4 B1 N6 107.67(16) . . ?
N4 B1 H1 110.8 . . ?
N6 B1 H1 110.8 . . ?
N10 B2 N12 107.50(18) . . ?
N10 B2 N14 108.68(16) . . ?
N10 B2 H2 110.7 . . ?
N12 B2 N14 108.37(17) . . ?
N12 B2 H2 110.7 . . ?
N14 B2 H2 110.7 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.891
_oxdiff_exptl_absorpt_empirical_full_min 0.555
####################################################################### 
# 
# 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_171126-2-100k_sq
_database_code_depnum_ccdc_archive 'CCDC 1840680'
_audit_update_record             
;
2018-05-01 deposited with the CCDC.
2018-12-21 downloaded from the CCDC.
;
_audit_creation_date             2018-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H112 B4 Fe4 N48 Ni2'
_chemical_formula_sum            'C108 H112 B4 Fe4 N48 Ni2'
_chemical_formula_weight         2466.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.0634(2)
_cell_length_b                   16.0649(2)
_cell_length_c                   17.2995(2)
_cell_angle_alpha                88.2190(10)
_cell_angle_beta                 85.2320(10)
_cell_angle_gamma                65.8640(10)
_cell_volume                     3807.12(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    25320
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      73.1180
_cell_measurement_theta_min      3.9210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42660
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.485
_diffrn_reflns_theta_min         3.952
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  30.00   0.50    0.50    --    0.00 -38.00 -30.00  142
  2  ω     -8.00  28.00   0.50    0.50    --    0.00  57.00-150.00   72
  3  ω     52.00  88.00   0.50    0.50    --    0.00  57.00-150.00   72
  4  ω     26.00  89.00   0.50    0.50    --    0.00  57.00 -60.00  126
  5  ω    -74.00  29.00   0.50    0.50    --    0.00 -77.00-120.00  206
  6  ω     17.00  42.00   0.50    1.50    --   98.20 -82.00  30.00   50
  7  ω     69.00 108.00   0.50    1.50    --   98.20 -82.00  60.00   78
  8  ω     76.00 102.00   0.50    1.50    --   98.20 -82.00 -90.00   52
  9  ω     22.00  48.00   0.50    1.50    --   98.20 -82.00-150.00   52
 10  ω     71.00 134.00   0.50    1.50    --   98.20  45.00  30.00  126
 11  ω      9.00 122.00   0.50    1.50    --   98.20 -30.00   0.00  226
 12  ω     28.00  81.00   0.50    1.50    --   98.20  15.00 150.00  106
 13  ω     88.00 188.00   0.50    1.50    --   98.20  15.00 150.00  200
 14  ω     28.00 106.00   0.50    1.50    --   98.20 -61.00-180.00  156
 15  ω     59.00 114.00   0.50    1.50    --   98.20 -45.00-180.00  110
 16  ω     19.00 135.00   0.50    1.50    --   98.20 -82.00-180.00  232
 17  ω     81.00 106.00   0.50    1.50    --   98.20 -82.00-120.00   50
 18  ω     63.00 104.00   0.50    1.50    --   98.20 -82.00  90.00   82
 19  ω     94.00 120.00   0.50    1.50    --   98.20 -82.00 -30.00   52
 20  ω     26.00  99.00   0.50    1.50    --   98.20 -82.00 120.00  146
 21  ω     79.00 111.00   0.50    1.50    --   98.20 -82.00  30.00   64
 22  ω     77.00 102.00   0.50    1.50    --   98.20 -82.00-150.00   50
 23  ω     18.00 127.00   0.50    1.50    --   98.20 -61.00 -60.00  218
 24  ω     10.00 131.00   0.50    1.50    --   98.20 -82.00 -60.00  242
 25  ω     28.00 185.00   0.50    1.50    --   98.20  15.00-120.00  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0638576000
_diffrn_orient_matrix_UB_12      -0.0343355000
_diffrn_orient_matrix_UB_13      0.0546379000
_diffrn_orient_matrix_UB_21      -0.0270780000
_diffrn_orient_matrix_UB_22      -0.0391836000
_diffrn_orient_matrix_UB_23      -0.0701093000
_diffrn_orient_matrix_UB_31      0.0884525000
_diffrn_orient_matrix_UB_32      -0.0912593000
_diffrn_orient_matrix_UB_33      0.0092163000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13852
_reflns_number_total             14874
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         14874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0478
_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)+(0.0444P)²+8.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C12(H12), C17(H17), C22(H22), C27(H27), C36(H36), C37(H37),
 C38(H38), C39(H39), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C56(H56A,
 H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46156(3) 0.61599(3) 0.31786(2) 0.01542(10) Uani 1 1 d . . . . .
Fe1 Fe 0.33806(3) 0.94929(3) 0.25054(2) 0.01600(10) Uani 1 1 d . . . . .
Fe2 Fe 0.32621(3) 0.70600(3) 0.59376(2) 0.01432(9) Uani 1 1 d . . . . .
N1 N 0.26447(16) 1.14739(15) 0.25272(13) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.32447(16) 1.07224(15) 0.20931(13) 0.0182(5) Uani 1 1 d . . . . .
N3 N 0.15170(16) 1.08156(15) 0.31271(13) 0.0183(5) Uani 1 1 d . . . . .
N4 N 0.19490(16) 0.99842(15) 0.27612(13) 0.0179(4) Uani 1 1 d . . . . .
N5 N 0.29352(16) 1.07302(15) 0.38148(13) 0.0177(4) Uani 1 1 d . . . . .
N6 N 0.35347(16) 0.98597(15) 0.35659(13) 0.0169(4) Uani 1 1 d . . . . .
N7 N 0.55950(18) 0.86889(18) 0.20693(16) 0.0300(6) Uani 1 1 d . . . . .
N8 N 0.3085(2) 0.8902(2) 0.09019(16) 0.0400(7) Uani 1 1 d . . . . .
N9 N 0.38377(17) 0.75230(16) 0.29609(13) 0.0195(5) Uani 1 1 d . . . . .
N10 N 0.22517(16) 0.90244(15) 0.60354(13) 0.0183(5) Uani 1 1 d . . . . .
N11 N 0.24083(16) 0.82924(15) 0.55665(13) 0.0179(4) Uani 1 1 d . . . . .
N12 N 0.23770(16) 0.82148(16) 0.72907(13) 0.0188(5) Uani 1 1 d . . . . .
N13 N 0.25360(16) 0.73816(15) 0.69844(13) 0.0178(4) Uani 1 1 d . . . . .
N14 N 0.38447(17) 0.83640(16) 0.66244(13) 0.0195(5) Uani 1 1 d . . . . .
N15 N 0.42150(16) 0.75414(15) 0.62417(12) 0.0176(4) Uani 1 1 d . . . . .
N16 N 0.42945(16) 0.64472(15) 0.43206(13) 0.0183(5) Uani 1 1 d . . . . .
N17 N 0.19343(19) 0.62152(19) 0.53729(15) 0.0275(5) Uani 1 1 d . . . . .
N18 N 0.45581(16) 0.51675(15) 0.65534(13) 0.0181(5) Uani 1 1 d . . . . .
N19 N 0.59401(16) 0.63427(15) 0.28560(13) 0.0189(5) Uani 1 1 d . . . . .
N20 N 0.55213(18) 0.62462(17) 0.08404(13) 0.0223(5) Uani 1 1 d . . . . .
N21 N 0.40458(18) 0.60209(17) 0.08738(14) 0.0239(5) Uani 1 1 d . . . . .
N22 N 0.47808(17) 0.60117(15) 0.20162(13) 0.0188(5) Uani 1 1 d . . . . .
N23 N 0.33806(17) 0.58975(15) 0.29190(13) 0.0186(5) Uani 1 1 d . . . . .
N24 N 0.41210(19) 0.60732(18) -0.06986(14) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.2013(3) 1.3167(2) 0.2482(2) 0.0341(7) Uani 1 1 d . . . . .
H1A H 0.133569 1.327191 0.251931 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.210919 1.361626 0.214757 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.220706 1.321134 0.298809 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.2610(2) 1.22411(19) 0.21568(17) 0.0235(6) Uani 1 1 d . . . . .
C3 C 0.3193(2) 1.1975(2) 0.14748(17) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.330604 1.235698 0.110142 0.030 Uiso 1 1 calc R . . . .
C4 C 0.3578(2) 1.1032(2) 0.14508(16) 0.0217(6) Uani 1 1 d . . . . .
C5 C 0.4264(2) 1.0435(2) 0.08194(17) 0.0274(6) Uani 1 1 d . . . . .
H5A H 0.492053 1.020929 0.097046 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.421329 1.078188 0.035074 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.409726 0.993062 0.073279 0.041 Uiso 1 1 calc GR . . . .
C6 C -0.0112(2) 1.1892(2) 0.36916(18) 0.0272(6) Uani 1 1 d . . . . .
H6A H 0.009584 1.189791 0.420036 0.041 Uiso 1 1 calc GR . . . .
H6B H -0.076342 1.192072 0.373493 0.041 Uiso 1 1 calc GR . . . .
H6C H -0.009974 1.240803 0.340371 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.0560(2) 1.1034(2) 0.32805(16) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.0352(2) 1.0345(2) 0.30093(16) 0.0235(6) Uani 1 1 d . . . . .
H8 H -0.025474 1.031827 0.303730 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1232(2) 0.9690(2) 0.26830(16) 0.0208(6) Uani 1 1 d . . . . .
C10 C 0.1378(2) 0.8829(2) 0.22968(18) 0.0270(6) Uani 1 1 d . . . . .
H10A H 0.148682 0.888618 0.174681 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.080778 0.870612 0.240591 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.193310 0.833783 0.248729 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.3123(2) 1.0872(2) 0.45345(16) 0.0207(6) Uani 1 1 d . . . . .
C12 C 0.3861(2) 1.0075(2) 0.47664(16) 0.0213(6) Uani 1 1 d . . . . .
H12 H 0.414128 0.997213 0.523865 0.026 Uiso 1 1 calc R . . . .
C13 C 0.4103(2) 0.94561(19) 0.41568(16) 0.0201(5) Uani 1 1 d . . . . .
C14 C 0.4862(2) 0.8508(2) 0.41296(18) 0.0262(6) Uani 1 1 d . . . . .
H14A H 0.455472 0.808833 0.414030 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.524177 0.840306 0.456969 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.527909 0.841954 0.366125 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.1332(2) 1.0713(2) 0.6097(2) 0.0304(7) Uani 1 1 d . . . . .
H15A H 0.095884 1.072626 0.657750 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.093852 1.118241 0.576101 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.189803 1.081296 0.619551 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.1644(2) 0.97997(19) 0.57143(17) 0.0230(6) Uani 1 1 d . . . . .
C17 C 0.1396(2) 0.9572(2) 0.50333(17) 0.0245(6) Uani 1 1 d . . . . .
H17 H 0.098299 0.997263 0.468966 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1878(2) 0.86273(19) 0.49501(16) 0.0202(5) Uani 1 1 d . . . . .
C19 C 0.1799(2) 0.8077(2) 0.43121(16) 0.0245(6) Uani 1 1 d . . . . .
H19A H 0.243569 0.763157 0.414498 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.152124 0.846883 0.388580 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.138789 0.777396 0.449078 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.4424(3) 0.9489(2) 0.71207(19) 0.0323(7) Uani 1 1 d . . . . .
H20A H 0.413117 0.998099 0.676763 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.504016 0.947187 0.724554 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.400085 0.958125 0.758641 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.4577(2) 0.8612(2) 0.67532(17) 0.0230(6) Uani 1 1 d . . . . .
C22 C 0.5437(2) 0.7922(2) 0.64627(16) 0.0234(6) Uani 1 1 d . . . . .
H22 H 0.606237 0.789946 0.647846 0.028 Uiso 1 1 calc R . . . .
C23 C 0.51900(19) 0.72696(19) 0.61423(15) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.5879(2) 0.6399(2) 0.57573(18) 0.0258(6) Uani 1 1 d . . . . .
H24A H 0.563346 0.632674 0.528066 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.593835 0.589580 0.609416 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.650692 0.641555 0.564959 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.1482(2) 0.9204(2) 0.84379(19) 0.0334(7) Uani 1 1 d . . . . .
H25A H 0.202571 0.935075 0.851249 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.119353 0.911712 0.893298 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.100543 0.969409 0.816898 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.1824(2) 0.8348(2) 0.79699(16) 0.0236(6) Uani 1 1 d . . . . .
C27 C 0.1631(2) 0.7583(2) 0.81087(17) 0.0254(6) Uani 1 1 d . . . . .
H27 H 0.126893 0.748214 0.853493 0.030 Uiso 1 1 calc R . . . .
C28 C 0.2084(2) 0.6993(2) 0.74851(16) 0.0210(6) Uani 1 1 d . . . . .
C29 C 0.2073(2) 0.6078(2) 0.73723(17) 0.0255(6) Uani 1 1 d . . . . .
H29A H 0.155700 0.614013 0.705391 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.196761 0.583238 0.786716 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.268681 0.567471 0.712336 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.2420(2) 0.65323(19) 0.56042(16) 0.0206(6) Uani 1 1 d . . . . .
C31 C 0.40724(19) 0.58690(19) 0.63130(15) 0.0179(5) Uani 1 1 d . . . . .
C32 C 0.39227(19) 0.66886(18) 0.49333(16) 0.0180(5) Uani 1 1 d . . . . .
C33 C 0.36196(19) 0.82756(19) 0.28099(15) 0.0186(5) Uani 1 1 d . . . . .
C34 C 0.4775(2) 0.89922(18) 0.22370(17) 0.0221(6) Uani 1 1 d . . . . .
C35 C 0.3211(2) 0.9123(2) 0.14972(17) 0.0255(6) Uani 1 1 d . . . . .
C36 C 0.6537(2) 0.6478(2) 0.33181(16) 0.0222(6) Uani 1 1 d . . . . .
H36 H 0.639598 0.647830 0.385190 0.027 Uiso 1 1 calc R . . . .
C37 C 0.7355(2) 0.6617(2) 0.30412(18) 0.0265(6) Uani 1 1 d . . . . .
H37 H 0.774368 0.672135 0.338278 0.032 Uiso 1 1 calc R . . . .
C38 C 0.7584(2) 0.6598(2) 0.22491(18) 0.0287(6) Uani 1 1 d . . . . .
H38 H 0.813276 0.668563 0.205002 0.034 Uiso 1 1 calc R . . . .
C39 C 0.6980(2) 0.6446(2) 0.17534(17) 0.0241(6) Uani 1 1 d . . . . .
H39 H 0.711677 0.642454 0.121837 0.029 Uiso 1 1 calc R . . . .
C40 C 0.6173(2) 0.63294(19) 0.20827(16) 0.0201(5) Uani 1 1 d . . . . .
C41 C 0.5472(2) 0.61896(18) 0.16081(16) 0.0192(5) Uani 1 1 d . . . . .
C42 C 0.4804(2) 0.6140(2) 0.04953(16) 0.0227(6) Uani 1 1 d . . . . .
C43 C 0.4069(2) 0.59661(18) 0.16411(16) 0.0196(5) Uani 1 1 d . . . . .
C44 C 0.3280(2) 0.58638(19) 0.21499(16) 0.0207(5) Uani 1 1 d . . . . .
C45 C 0.2502(2) 0.5759(2) 0.18630(18) 0.0296(7) Uani 1 1 d . . . . .
H45 H 0.245294 0.574612 0.133157 0.036 Uiso 1 1 calc R . . . .
C46 C 0.1793(2) 0.5673(3) 0.2391(2) 0.0347(7) Uani 1 1 d . . . . .
H46 H 0.126231 0.559674 0.221758 0.042 Uiso 1 1 calc R . . . .
C47 C 0.1890(2) 0.5703(2) 0.31763(18) 0.0288(6) Uani 1 1 d . . . . .
H47 H 0.142498 0.564979 0.353910 0.035 Uiso 1 1 calc R . . . .
C48 C 0.2696(2) 0.58138(19) 0.34163(17) 0.0222(6) Uani 1 1 d . . . . .
H48 H 0.275874 0.583017 0.394517 0.027 Uiso 1 1 calc R . . . .
C49 C 0.4835(2) 0.6201(2) -0.03624(17) 0.0251(6) Uani 1 1 d . . . . .
C50 C 0.5571(3) 0.6374(2) -0.07698(18) 0.0320(7) Uani 1 1 d . . . . .
H50 H 0.606816 0.642167 -0.051563 0.038 Uiso 1 1 calc R . . . .
C51 C 0.5546(3) 0.6474(3) -0.15726(19) 0.0371(8) Uani 1 1 d . . . . .
H51 H 0.602419 0.659919 -0.186455 0.044 Uiso 1 1 calc R . . . .
C52 C 0.4802(3) 0.6386(2) -0.19265(17) 0.0326(7) Uani 1 1 d . . . . .
H52 H 0.475427 0.647250 -0.245800 0.039 Uiso 1 1 calc R . . . .
C53 C 0.4127(2) 0.6164(2) -0.14735(17) 0.0299(7) Uani 1 1 d . . . . .
H53 H 0.364820 0.607350 -0.172090 0.036 Uiso 1 1 calc R . . . .
C56 C 0.2615(2) 1.1766(2) 0.49482(17) 0.0256(6) Uani 1 1 d . . . . .
H56A H 0.274922 1.222794 0.466009 0.038 Uiso 1 1 calc GR . . . .
H56B H 0.284558 1.171609 0.545586 0.038 Uiso 1 1 calc GR . . . .
H56C H 0.192460 1.192952 0.499438 0.038 Uiso 1 1 calc GR . . . .
B1 B 0.2140(2) 1.1339(2) 0.32974(18) 0.0191(6) Uani 1 1 d . . . . .
H1 H 0.173748 1.192509 0.354978 0.023 Uiso 1 1 calc R . . . .
B2 B 0.2737(2) 0.8855(2) 0.68097(18) 0.0202(6) Uani 1 1 d . . . . .
H2 H 0.256913 0.942910 0.708604 0.024 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N9 2.058(2) . ?
Ni1 N16 2.016(2) . ?
Ni1 N18 2.043(2) 2_666 ?
Ni1 N19 2.159(2) . ?
Ni1 N22 2.015(2) . ?
Ni1 N23 2.152(2) . ?
Fe1 N2 2.015(2) . ?
Fe1 N4 1.985(2) . ?
Fe1 N6 2.004(2) . ?
Fe1 C33 1.903(3) . ?
Fe1 C34 1.937(3) . ?
Fe1 C35 1.930(3) . ?
Fe2 N11 1.990(2) . ?
Fe2 N13 2.002(2) . ?
Fe2 N15 1.998(2) . ?
Fe2 C30 1.921(3) . ?
Fe2 C31 1.928(3) . ?
Fe2 C32 1.912(3) . ?
N1 N2 1.375(3) . ?
N1 C2 1.355(4) . ?
N1 B1 1.533(4) . ?
N2 C4 1.346(3) . ?
N3 N4 1.372(3) . ?
N3 C7 1.342(4) . ?
N3 B1 1.543(4) . ?
N4 C9 1.362(4) . ?
N5 N6 1.377(3) . ?
N5 C11 1.346(4) . ?
N5 B1 1.535(4) . ?
N6 C13 1.360(3) . ?
N7 C34 1.142(4) . ?
N8 C35 1.154(4) . ?
N9 C33 1.144(4) . ?
N10 N11 1.377(3) . ?
N10 C16 1.344(4) . ?
N10 B2 1.543(4) . ?
N11 C18 1.349(3) . ?
N12 N13 1.375(3) . ?
N12 C26 1.352(3) . ?
N12 B2 1.540(4) . ?
N13 C28 1.348(3) . ?
N14 N15 1.373(3) . ?
N14 C21 1.353(4) . ?
N14 B2 1.535(4) . ?
N15 C23 1.348(3) . ?
N16 C32 1.156(4) . ?
N17 C30 1.149(4) . ?
N18 C31 1.151(4) . ?
N19 C36 1.335(4) . ?
N19 C40 1.353(4) . ?
N20 C41 1.326(4) . ?
N20 C42 1.348(4) . ?
N21 C42 1.347(4) . ?
N21 C43 1.330(4) . ?
N22 C41 1.332(4) . ?
N22 C43 1.327(4) . ?
N23 C44 1.357(3) . ?
N23 C48 1.335(4) . ?
N24 C49 1.353(4) . ?
N24 C53 1.344(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.488(4) . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(4) . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C7 1.493(4) . ?
C7 C8 1.372(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(4) . ?
C9 C10 1.480(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.384(4) . ?
C11 C56 1.495(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C13 C14 1.483(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.501(4) . ?
C16 C17 1.368(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 C19 1.477(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.487(4) . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(4) . ?
C23 C24 1.494(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.494(4) . ?
C26 C27 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(4) . ?
C28 C29 1.496(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(4) . ?
C40 C41 1.480(4) . ?
C42 C49 1.482(4) . ?
C43 C44 1.480(4) . ?
C44 C45 1.382(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(5) . ?
C53 H53 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
B1 H1 0.9800 . ?
B2 H2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Ni1 N19 88.56(9) . . ?
N9 Ni1 N23 89.50(9) . . ?
N16 Ni1 N9 88.19(9) . . ?
N16 Ni1 N18 89.33(9) . 2_666 ?
N16 Ni1 N19 106.74(9) . . ?
N16 Ni1 N23 100.21(9) . . ?
N18 Ni1 N9 175.98(9) 2_666 . ?
N18 Ni1 N19 89.11(9) 2_666 . ?
N18 Ni1 N23 94.06(9) 2_666 . ?
N22 Ni1 N9 85.36(9) . . ?
N22 Ni1 N16 172.79(9) . . ?
N22 Ni1 N18 97.28(9) . 2_666 ?
N22 Ni1 N19 76.37(9) . . ?
N22 Ni1 N23 76.53(9) . . ?
N23 Ni1 N19 152.90(9) . . ?
N4 Fe1 N2 89.90(9) . . ?
N4 Fe1 N6 89.07(9) . . ?
N6 Fe1 N2 89.99(9) . . ?
C33 Fe1 N2 173.83(10) . . ?
C33 Fe1 N4 95.19(10) . . ?
C33 Fe1 N6 93.58(10) . . ?
C33 Fe1 C34 84.09(11) . . ?
C33 Fe1 C35 85.30(12) . . ?
C34 Fe1 N2 90.75(10) . . ?
C34 Fe1 N4 178.54(11) . . ?
C34 Fe1 N6 92.24(11) . . ?
C35 Fe1 N2 91.23(11) . . ?
C35 Fe1 N4 89.92(11) . . ?
C35 Fe1 N6 178.42(11) . . ?
C35 Fe1 C34 88.75(13) . . ?
N11 Fe2 N13 88.91(9) . . ?
N11 Fe2 N15 90.19(9) . . ?
N15 Fe2 N13 90.57(9) . . ?
C30 Fe2 N11 92.20(11) . . ?
C30 Fe2 N13 92.68(10) . . ?
C30 Fe2 N15 176.00(11) . . ?
C30 Fe2 C31 87.54(11) . . ?
C31 Fe2 N11 178.96(10) . . ?
C31 Fe2 N13 90.10(10) . . ?
C31 Fe2 N15 90.12(10) . . ?
C32 Fe2 N11 92.84(10) . . ?
C32 Fe2 N13 176.04(10) . . ?
C32 Fe2 N15 92.97(10) . . ?
C32 Fe2 C30 83.71(11) . . ?
C32 Fe2 C31 88.13(11) . . ?
N2 N1 B1 119.2(2) . . ?
C2 N1 N2 109.5(2) . . ?
C2 N1 B1 131.3(2) . . ?
N1 N2 Fe1 117.14(16) . . ?
C4 N2 Fe1 135.86(19) . . ?
C4 N2 N1 106.9(2) . . ?
N4 N3 B1 119.7(2) . . ?
C7 N3 N4 109.7(2) . . ?
C7 N3 B1 130.6(2) . . ?
N3 N4 Fe1 117.25(16) . . ?
C9 N4 Fe1 135.8(2) . . ?
C9 N4 N3 106.9(2) . . ?
N6 N5 B1 118.7(2) . . ?
C11 N5 N6 110.6(2) . . ?
C11 N5 B1 130.5(2) . . ?
N5 N6 Fe1 117.58(16) . . ?
C13 N6 Fe1 136.26(19) . . ?
C13 N6 N5 106.2(2) . . ?
C33 N9 Ni1 163.9(2) . . ?
N11 N10 B2 119.2(2) . . ?
C16 N10 N11 109.9(2) . . ?
C16 N10 B2 130.9(2) . . ?
N10 N11 Fe2 117.21(16) . . ?
C18 N11 Fe2 135.90(19) . . ?
C18 N11 N10 106.8(2) . . ?
N13 N12 B2 118.9(2) . . ?
C26 N12 N13 109.6(2) . . ?
C26 N12 B2 131.1(2) . . ?
N12 N13 Fe2 117.32(16) . . ?
C28 N13 Fe2 135.41(19) . . ?
C28 N13 N12 107.1(2) . . ?
N15 N14 B2 119.1(2) . . ?
C21 N14 N15 109.9(2) . . ?
C21 N14 B2 131.0(2) . . ?
N14 N15 Fe2 117.36(17) . . ?
C23 N15 Fe2 135.50(19) . . ?
C23 N15 N14 107.1(2) . . ?
C32 N16 Ni1 166.4(2) . . ?
C31 N18 Ni1 170.8(2) . 2_666 ?
C36 N19 Ni1 128.36(19) . . ?
C36 N19 C40 117.0(2) . . ?
C40 N19 Ni1 114.61(18) . . ?
C41 N20 C42 115.6(2) . . ?
C43 N21 C42 114.8(2) . . ?
C41 N22 Ni1 119.88(18) . . ?
C43 N22 Ni1 119.78(19) . . ?
C43 N22 C41 118.2(2) . . ?
C44 N23 Ni1 114.27(18) . . ?
C48 N23 Ni1 127.94(19) . . ?
C48 N23 C44 117.7(2) . . ?
C53 N24 C49 116.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 122.1(3) . . ?
N1 C2 C3 107.4(2) . . ?
C3 C2 C1 130.5(3) . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.0(3) . . ?
C4 C3 H3 126.5 . . ?
N2 C4 C3 109.2(2) . . ?
N2 C4 C5 124.5(3) . . ?
C3 C4 C5 126.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N3 C7 C6 122.7(3) . . ?
N3 C7 C8 108.4(3) . . ?
C8 C7 C6 128.9(3) . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.6(2) . . ?
C9 C8 H8 126.7 . . ?
N4 C9 C8 108.4(3) . . ?
N4 C9 C10 124.7(3) . . ?
C8 C9 C10 126.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 107.3(2) . . ?
N5 C11 C56 123.0(3) . . ?
C12 C11 C56 129.6(3) . . ?
C11 C12 H12 126.6 . . ?
C11 C12 C13 106.8(2) . . ?
C13 C12 H12 126.6 . . ?
N6 C13 C12 109.1(2) . . ?
N6 C13 C14 124.0(3) . . ?
C12 C13 C14 126.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N10 C16 C15 122.1(3) . . ?
N10 C16 C17 107.6(2) . . ?
C17 C16 C15 130.3(3) . . ?
C16 C17 H17 126.4 . . ?
C16 C17 C18 107.3(3) . . ?
C18 C17 H17 126.4 . . ?
N11 C18 C17 108.4(3) . . ?
N11 C18 C19 125.4(3) . . ?
C17 C18 C19 126.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N14 C21 C20 123.8(3) . . ?
N14 C21 C22 107.2(2) . . ?
C22 C21 C20 129.0(3) . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 107.0(2) . . ?
C23 C22 H22 126.5 . . ?
N15 C23 C22 108.9(2) . . ?
N15 C23 C24 124.6(2) . . ?
C22 C23 C24 126.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N12 C26 C25 123.4(3) . . ?
N12 C26 C27 107.6(2) . . ?
C27 C26 C25 129.0(3) . . ?
C26 C27 H27 126.7 . . ?
C26 C27 C28 106.6(3) . . ?
C28 C27 H27 126.7 . . ?
N13 C28 C27 109.0(3) . . ?
N13 C28 C29 124.7(3) . . ?
C27 C28 C29 126.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N17 C30 Fe2 177.1(2) . . ?
N18 C31 Fe2 178.3(2) . . ?
N16 C32 Fe2 177.0(2) . . ?
N9 C33 Fe1 174.3(2) . . ?
N7 C34 Fe1 178.9(3) . . ?
N8 C35 Fe1 178.2(3) . . ?
N19 C36 H36 118.4 . . ?
N19 C36 C37 123.2(3) . . ?
C37 C36 H36 118.4 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.9(3) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.9(3) . . ?
C40 C39 H39 121.1 . . ?
N19 C40 C39 124.0(3) . . ?
N19 C40 C41 113.9(2) . . ?
C39 C40 C41 122.1(2) . . ?
N20 C41 N22 122.7(3) . . ?
N20 C41 C40 122.9(2) . . ?
N22 C41 C40 114.4(2) . . ?
N20 C42 C49 117.0(3) . . ?
N21 C42 N20 124.8(3) . . ?
N21 C42 C49 118.1(3) . . ?
N21 C43 C44 122.0(2) . . ?
N22 C43 N21 123.6(3) . . ?
N22 C43 C44 114.4(2) . . ?
N23 C44 C43 114.1(2) . . ?
N23 C44 C45 123.2(3) . . ?
C45 C44 C43 122.7(3) . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 118.3(3) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(3) . . ?
C48 C47 H47 120.5 . . ?
N23 C48 C47 122.8(3) . . ?
N23 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
N24 C49 C42 116.1(3) . . ?
N24 C49 C50 124.0(3) . . ?
C50 C49 C42 119.9(3) . . ?
C49 C50 H50 120.9 . . ?
C49 C50 C51 118.2(3) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 118.9(3) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
N24 C53 C52 124.0(3) . . ?
N24 C53 H53 118.0 . . ?
C52 C53 H53 118.0 . . ?
C11 C56 H56A 109.5 . . ?
C11 C56 H56B 109.5 . . ?
C11 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 B1 N3 108.0(2) . . ?
N1 B1 N5 107.8(2) . . ?
N1 B1 H1 111.1 . . ?
N3 B1 H1 111.1 . . ?
N5 B1 N3 107.6(2) . . ?
N5 B1 H1 111.1 . . ?
N10 B2 H2 111.0 . . ?
N12 B2 N10 106.9(2) . . ?
N12 B2 H2 111.0 . . ?
N14 B2 N10 107.7(2) . . ?
N14 B2 N12 109.0(2) . . ?
N14 B2 H2 111.0 . . ?

_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 -0.736 -0.782 -0.158 1309.6 363.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.851
