# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_L6
_database_code_depnum_ccdc_archive 'CCDC 2041614'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N4'
_chemical_formula_sum            'C12 H10 N4'
_chemical_formula_weight         210.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 N4'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.9371(3)
_cell_length_b                   9.58870(10)
_cell_length_c                   25.1582(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4085.81(11)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5754
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      70.6520
_cell_measurement_theta_min      4.3670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0143
-1 0 0 0.0033
0 -1 0 0.0736
0 0 -1 0.0426
0 0 1 0.0426
0 1 -2 0.0685

_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9982 -0.0003 0.0006 0.0322 0.0833 0.0161
-0.9982 0.0003 -0.0006 -0.0322 -0.0833 -0.0161
0.0011 -0.9994 -0.0000 -0.0613 -0.0048 0.1483
-0.0000 0.0002 -0.9983 0.0522 -0.0242 0.0207
0.0000 -0.0002 0.9983 -0.0522 0.0242 -0.0207
-0.0011 0.9997 -1.9966 0.1657 -0.0436 -0.1069

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15128
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.689
_diffrn_reflns_theta_min         3.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -17.00   1.00   10.00    --  -41.71 -38.00  90.00   98
  2  ω     23.00  75.00   1.00   10.00    --   41.71-125.00 -60.00   52
  3  ω      2.00  29.00   1.00   10.00    --   41.71 -99.00 -30.00   27
  4  ω    119.00 173.00   1.00   40.00    --  100.00 125.00 -30.00   54
  5  ω     28.00 129.00   1.00   40.00    --  100.00 -61.00   0.00  101
  6  ω    119.00 171.00   1.00   40.00    --  100.00 125.00 -90.00   52
  7  ω     65.00 118.00   1.00   40.00    --  100.00 -45.00-150.00   53
  8  ω     38.00 106.00   1.00   40.00    --  100.00-125.00  30.00   68
  9  ω    151.00 176.00   1.00   40.00    --  100.00 114.00 -65.00   25
 10  ω     95.00 173.00   1.00   40.00    --  100.00  15.00 -90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323581000
_diffrn_orient_matrix_UB_12      0.0613515000
_diffrn_orient_matrix_UB_13      -0.0522825000
_diffrn_orient_matrix_UB_21      0.0834563000
_diffrn_orient_matrix_UB_22      0.0049252000
_diffrn_orient_matrix_UB_23      0.0242579000
_diffrn_orient_matrix_UB_31      0.0160853000
_diffrn_orient_matrix_UB_32      -0.1483782000
_diffrn_orient_matrix_UB_33      -0.0207391000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3150
_reflns_number_total             3894
_reflns_odcompleteness_completeness 99.93
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C16(H16), C14(H14), C8(H8), C15(H15), C36(H36),
 C26(H26), C27(H27), C29(H29), C34(H34), C28(H28), C35(H35)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.56721(8) 0.74883(15) 0.52103(6) 0.0452(3) Uani 1 1 d . . . . .
H11A H 0.601462 0.824974 0.509050 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.572853 0.669112 0.496947 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.582365 0.720876 0.557081 0.068 Uiso 1 1 calc GR . . . .
N1 N 0.37512(7) 0.92144(12) 0.53568(5) 0.0399(3) Uani 1 1 d . . . . .
C12 C 0.45083(8) 0.90725(13) 0.54654(5) 0.0353(3) Uani 1 1 d . . . . .
C5 C 0.35758(8) 0.81318(14) 0.50179(6) 0.0387(3) Uani 1 1 d . . . . .
N2 N 0.48500(7) 0.79590(11) 0.52103(4) 0.0365(3) Uani 1 1 d . . . . .
C13 C 0.49264(8) 1.00324(14) 0.58288(5) 0.0386(3) Uani 1 1 d . . . . .
C6 C 0.28593(9) 0.77766(15) 0.47798(6) 0.0471(3) Uani 1 1 d . . . . .
H6 H 0.239791 0.831837 0.483882 0.056 Uiso 1 1 calc R . . . .
C10 C 0.42545(8) 0.73318(13) 0.49207(6) 0.0378(3) Uani 1 1 d . . . . .
N4 N 0.56721(7) 0.97406(14) 0.59539(5) 0.0467(3) Uani 1 1 d . . . . .
N3 N 0.45043(8) 1.11244(14) 0.60013(5) 0.0488(3) Uani 1 1 d . . . . .
C7 C 0.28409(10) 0.66220(16) 0.44582(7) 0.0524(4) Uani 1 1 d . . . . .
H7 H 0.235821 0.635403 0.429521 0.063 Uiso 1 1 calc R . . . .
C9 C 0.42392(9) 0.61712(14) 0.45887(6) 0.0458(3) Uani 1 1 d . . . . .
H9 H 0.470092 0.563913 0.451896 0.055 Uiso 1 1 calc R . . . .
C16 C 0.60278(10) 1.06387(19) 0.62812(6) 0.0554(4) Uani 1 1 d . . . . .
H16 H 0.655931 1.046466 0.638207 0.067 Uiso 1 1 calc R . . . .
C14 C 0.48827(12) 1.20038(19) 0.63242(7) 0.0599(4) Uani 1 1 d . . . . .
H14 H 0.460960 1.279967 0.645362 0.072 Uiso 1 1 calc R . . . .
C8 C 0.35222(10) 0.58330(16) 0.43665(7) 0.0517(4) Uani 1 1 d . . . . .
H8 H 0.348855 0.503634 0.414312 0.062 Uiso 1 1 calc R . . . .
C15 C 0.56597(12) 1.1797(2) 0.64772(7) 0.0610(5) Uani 1 1 d . . . . .
H15 H 0.592350 1.242988 0.670709 0.073 Uiso 1 1 calc R . . . .
C36 C 0.73373(10) 0.3227(2) 0.36215(8) 0.0723(6) Uani 1 1 d . . . . .
H36 H 0.781033 0.278212 0.351037 0.087 Uiso 1 1 calc R . . . .
N21 N 0.45978(7) 0.38047(14) 0.34033(5) 0.0456(3) Uani 1 1 d . . . . .
C32 C 0.52496(8) 0.30836(15) 0.33236(5) 0.0382(3) Uani 1 1 d . . . . .
C25 C 0.40279(9) 0.31175(17) 0.31104(5) 0.0452(3) Uani 1 1 d . . . . .
N22 N 0.51445(7) 0.19589(12) 0.29913(4) 0.0402(3) Uani 1 1 d . . . . .
C33 C 0.60149(8) 0.34788(15) 0.35647(5) 0.0384(3) Uani 1 1 d . . . . .
C26 C 0.32272(10) 0.3431(2) 0.30479(7) 0.0613(5) Uani 1 1 d . . . . .
H26 H 0.299648 0.421651 0.321787 0.074 Uiso 1 1 calc R . . . .
C30 C 0.43570(9) 0.19729(16) 0.28510(5) 0.0426(3) Uani 1 1 d . . . . .
C31 C 0.56990(10) 0.08819(17) 0.28212(7) 0.0541(4) Uani 1 1 d . . . . .
H31A H 0.604090 0.125424 0.254088 0.081 Uiso 1 1 calc GR . . . .
H31B H 0.540545 0.007774 0.268424 0.081 Uiso 1 1 calc GR . . . .
H31C H 0.602267 0.059066 0.312442 0.081 Uiso 1 1 calc GR . . . .
N24 N 0.66547(8) 0.28322(18) 0.33952(6) 0.0668(4) Uani 1 1 d . . . . .
N23 N 0.59922(8) 0.44718(17) 0.39277(6) 0.0621(4) Uani 1 1 d . . . . .
C27 C 0.27859(11) 0.2560(2) 0.27306(7) 0.0680(5) Uani 1 1 d . . . . .
H27 H 0.223942 0.274583 0.268353 0.082 Uiso 1 1 calc R . . . .
C29 C 0.39108(10) 0.10916(19) 0.25282(6) 0.0550(4) Uani 1 1 d . . . . .
H29 H 0.413895 0.031216 0.235286 0.066 Uiso 1 1 calc R . . . .
C34 C 0.66892(10) 0.4823(2) 0.41354(8) 0.0701(5) Uani 1 1 d . . . . .
H34 H 0.670006 0.553867 0.439642 0.084 Uiso 1 1 calc R . . . .
C28 C 0.31199(11) 0.1412(2) 0.24770(7) 0.0642(5) Uani 1 1 d . . . . .
H28 H 0.279445 0.083342 0.226269 0.077 Uiso 1 1 calc R . . . .
C35 C 0.73850(10) 0.42175(19) 0.39958(6) 0.0547(4) Uani 1 1 d . . . . .
H35 H 0.787279 0.447928 0.415329 0.066 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
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 N2 1.4637(17) . ?
N1 C12 1.3180(18) . ?
N1 C5 1.3758(18) . ?
C12 N2 1.3736(17) . ?
C12 C13 1.4781(19) . ?
C5 C6 1.395(2) . ?
C5 C10 1.4035(19) . ?
N2 C10 1.3821(18) . ?
C13 N4 1.3313(19) . ?
C13 N3 1.3401(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(2) . ?
C10 C9 1.392(2) . ?
N4 C16 1.335(2) . ?
N3 C14 1.335(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.366(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C36 H36 0.9500 . ?
C36 N24 1.343(2) . ?
C36 C35 1.340(2) . ?
N21 C32 1.3180(19) . ?
N21 C25 1.3815(19) . ?
C32 N22 1.3761(18) . ?
C32 C33 1.4804(19) . ?
C25 C26 1.398(2) . ?
C25 C30 1.393(2) . ?
N22 C30 1.3798(19) . ?
N22 C31 1.460(2) . ?
C33 N24 1.319(2) . ?
C33 N23 1.320(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C30 C29 1.395(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N23 C34 1.334(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(3) . ?
C28 H28 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
C12 N1 C5 105.11(11) . . ?
N1 C12 N2 113.16(12) . . ?
N1 C12 C13 122.01(12) . . ?
N2 C12 C13 124.83(12) . . ?
N1 C5 C6 129.64(13) . . ?
N1 C5 C10 110.08(12) . . ?
C6 C5 C10 120.27(13) . . ?
C12 N2 C11 129.84(12) . . ?
C12 N2 C10 106.08(11) . . ?
C10 N2 C11 124.06(11) . . ?
N4 C13 C12 118.02(12) . . ?
N4 C13 N3 126.43(13) . . ?
N3 C13 C12 115.55(13) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 C5 118.03(14) . . ?
C7 C6 H6 121.0 . . ?
N2 C10 C5 105.55(12) . . ?
N2 C10 C9 132.68(13) . . ?
C9 C10 C5 121.76(13) . . ?
C13 N4 C16 116.00(14) . . ?
C14 N3 C13 115.75(14) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.00(15) . . ?
C8 C7 H7 119.5 . . ?
C10 C9 H9 121.7 . . ?
C8 C9 C10 116.66(14) . . ?
C8 C9 H9 121.7 . . ?
N4 C16 H16 118.6 . . ?
N4 C16 C15 122.76(16) . . ?
C15 C16 H16 118.6 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C15 122.34(17) . . ?
C15 C14 H14 118.8 . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.25(14) . . ?
C9 C8 H8 118.9 . . ?
C16 C15 C14 116.73(15) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
N24 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C35 C36 N24 123.36(17) . . ?
C32 N21 C25 104.70(12) . . ?
N21 C32 N22 113.28(12) . . ?
N21 C32 C33 122.46(13) . . ?
N22 C32 C33 124.25(12) . . ?
N21 C25 C26 129.43(15) . . ?
N21 C25 C30 110.25(13) . . ?
C30 C25 C26 120.32(14) . . ?
C32 N22 C30 105.83(12) . . ?
C32 N22 C31 130.48(12) . . ?
C30 N22 C31 123.62(12) . . ?
N24 C33 C32 117.80(13) . . ?
N24 C33 N23 125.92(14) . . ?
N23 C33 C32 116.28(13) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.48(18) . . ?
C27 C26 H26 121.3 . . ?
C25 C30 C29 122.23(15) . . ?
N22 C30 C25 105.94(12) . . ?
N22 C30 C29 131.83(15) . . ?
N22 C31 H31A 109.5 . . ?
N22 C31 H31B 109.5 . . ?
N22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 N24 C36 115.93(15) . . ?
C33 N23 C34 115.30(15) . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.67(17) . . ?
C28 C27 H27 119.2 . . ?
C30 C29 H29 121.8 . . ?
C28 C29 C30 116.44(17) . . ?
C28 C29 H29 121.8 . . ?
N23 C34 H34 118.0 . . ?
N23 C34 C35 123.91(16) . . ?
C35 C34 H34 118.0 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.85(16) . . ?
C29 C28 H28 119.1 . . ?
C36 C35 C34 115.58(15) . . ?
C36 C35 H35 122.2 . . ?
C34 C35 H35 122.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.796
####################################################################### 
# 
# 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_9_ZnL7_PF6
_database_code_depnum_ccdc_archive 'CCDC 2041626'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N12 Zn, 2(F6 P1)'
_chemical_formula_sum            'C36 H30 F12 N12 P2 Zn'
_chemical_formula_weight         986.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 F12 N12 P2 Zn2'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.58526(12)
_cell_length_b                   10.68649(11)
_cell_length_c                   27.0840(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.9320(9)
_cell_angle_gamma                90
_cell_volume                     3929.78(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34499
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.1330
_cell_measurement_theta_min      3.2460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0818
0 0 -1 0.0787
-1 0 1 0.0217
1 0 -1 0.0371
0 1 1 0.0656
0 -1 -1 0.0095
3 6 3 0.0418

_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0007 0.9999 0.0430 0.0363 0.0084
0.0000 -0.0007 -0.9999 -0.0430 -0.0363 -0.0084
-1.0003 0.0008 0.9999 0.0007 0.0565 0.1118
1.0003 -0.0008 -0.9999 -0.0007 -0.0565 -0.1118
0.0001 0.9998 0.9958 -0.0371 0.1434 -0.0451
-0.0001 -0.9998 -0.9958 0.0371 -0.1434 0.0451
3.0012 5.9962 2.9753 -0.2245 0.6907 -0.6064

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.472
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 113.20   0.30    0.69    --   75.25  59.00  51.54   84
  2  ω     91.00 116.50   0.30    0.69    --   75.25  47.00  93.34   85
  3  ω     65.00 117.20   0.30    0.69    --   75.25  22.00  56.40  174
  4  ω     90.00 115.50   0.30    0.69    --   75.25  45.00 -28.02   85
  5  ω     90.00 115.20   0.30    0.69    --   75.25  51.00-100.04   84
  6  ω     88.00 113.50   0.30    0.69    --   75.25  35.00-173.22   85
  7  ω     72.00  97.80   0.30    0.69    --   75.25  19.00-156.71   86
  8  ω     65.00  90.80   0.30    0.69    --   75.25  22.00-122.65   86
  9  ω     73.00 116.20   0.30    0.69    --   75.25  21.00 -52.10  144
 10  ω     47.00  72.80   0.30    0.69    --   75.25  16.00 -49.38   86
 11  ω     78.00 108.00   0.30    0.69    --   75.25   8.00 -53.52  100
 12  ω     48.00  73.80   0.30    0.69    --   75.25  14.00  40.36   86
 13  ω     84.00 115.20   0.30    0.69    --   75.25  21.00 158.24  104
 14  ω     67.00 104.80   0.30    0.69    --   75.25  21.00 131.38  126
 15  ω     80.00 108.20   0.30    0.69    --   75.25  14.00  40.36   94
 16  ω     81.00 106.20   0.30    0.69    --   75.25   3.00 -25.97   84
 17  ω     44.00  72.50   0.30    0.69    --   75.25   4.00 -97.76   95
 18  ω     45.00  96.00   0.30    0.69    --   75.25   6.00-167.51  170
 19  ω     43.00  68.20   0.30    0.69    --   75.25   3.00 -25.97   84
 20  ω     73.00 100.00   0.30    0.69    --   69.88   0.00 150.00   90
 21  ω     36.00  60.90   0.30    0.69    --   69.88   0.00 150.00   83
 22  ω    -58.00 -26.20   0.30    0.69    --  -52.43 -15.00 120.00  106
 23  ω    -86.00 -59.00   0.30    0.69    --  -52.43   0.00   0.00   90
 24  ω    -52.00 -19.00   0.30    0.69    --  -52.43   0.00   0.00  110
 25  ω     37.00  62.50   0.30    0.69    --   75.25 -60.00 -47.17   85
 26  ω     35.00  60.50   0.30    0.69    --   75.25 -53.00-159.96   85
 27  ω     35.00  59.90   0.30    0.69    --   75.25 -56.00   2.17   83
 28  ω     35.00  59.90   0.30    0.69    --   75.25 -53.00 118.49   83
 29  ω     35.00  60.50   0.30    0.69    --   75.25 -54.00 170.58   85
 30  ω     47.00  72.20   0.30    0.69    --   75.25 -89.00 144.98   84
 31  ω     36.00  79.20   0.30    0.69    --   68.73-125.00 -30.00  144
 32  ω     45.00  82.80   0.30    0.69    --   68.73-125.00 -90.00  126
 33  ω     69.00  96.00   0.30    0.69    --   75.25-126.00-134.00   90
 34  ω     78.00 103.80   0.30    0.69    --   75.25-157.00-172.23   86
 35  ω     62.00  87.80   0.30    0.69    --   75.25-116.00-128.42   86
 36  ω     37.00  85.00   0.30    0.69    --   69.88-125.00-180.00  160
 37  ω     66.00  91.20   0.30    0.69    --   75.25-112.00 -99.88   84
 38  ω     50.00  75.80   0.30    0.69    --   75.25-120.00   6.54   86
 39  ω     60.00  85.20   0.30    0.69    --   75.25-114.00  80.81   84
 40  ω     40.00  85.00   0.30    0.69    --   68.73-125.00  90.00  150
 41  ω     58.00  89.50   0.30    0.69    --   75.25-108.00 117.19  105
 42  ω     71.00  96.20   0.30    0.69    --   75.25-117.00 149.97   84
 43  ω     44.00  91.10   0.30    0.69    --   75.25-110.00 156.49  157
 44  ω     39.00  70.80   0.30    0.69    --   75.25-100.00 117.49  106
 45  ω     59.90  84.20   0.30    0.69    --   75.25-103.00  90.05   81
 46  ω     41.00  66.80   0.30    0.69    --   75.25-101.00  56.42   86
 47  ω     50.00  75.80   0.30    0.69    --   75.25 -90.00 154.07   86
 48  ω     53.00  78.80   0.30    0.69    --   75.25 -99.00 -52.05   86
 49  ω     38.00  62.90   0.30    0.69    --   75.25-105.00-150.46   83
 50  ω     44.00  78.80   0.30    0.69    --   75.25 -99.00-168.59  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422425000
_diffrn_orient_matrix_UB_12      -0.0799307000
_diffrn_orient_matrix_UB_13      0.0430365000
_diffrn_orient_matrix_UB_21      -0.0201330000
_diffrn_orient_matrix_UB_22      0.1072632000
_diffrn_orient_matrix_UB_23      0.0362723000
_diffrn_orient_matrix_UB_31      -0.1034301000
_diffrn_orient_matrix_UB_32      -0.0535475000
_diffrn_orient_matrix_UB_33      0.0084281000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7297
_reflns_number_total             8008
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8008
_refine_ls_number_restraints     806
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+4.3906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          
;
Two disordered PF6 refined each using 2 components.
The following restraints/constraints were used:

SADI P3 F13 P3 F16 P3 F14 P3 F15 P3 F17 P3 F18
SADI P2 F7 P2 F9 P2 F12 P2 F11 P2 F10 P2 F8
SADI 0.04 F15 F17 F15 F13 F15 F14 F15 F18 F17 F16 F17 F13 F17 F18 F16 F13 =
 F16 F14 F16 F18 F13 F14 F14 F18
SADI 0.04 F11 F12 F11 F10 F11 F8 F11 F9 F12 F10 F12 F9 F12 F7 F10 F8 F10 F7 =
 F8 F9 F8 F7 F9 F7
EADP P2 P3
SIMU F11 F14 F18 F10 F7 F13 F15 F8 F17 F9 F12 F16

SADI P4 F23 P4 F21 P4 F19 P4 F20 P4 F24 P4 F22
SADI 0.04 F21 F22 F21 F23 F21 F20 F21 F19 F24 F19 F24 F20 F24 F22 F24 F23 =
 F19 F20 F19 F23 F22 F20 F22 F23
RIGU P4 F22 F20 F24 F21 F19 F23
EADP P1 P4
SIMU F3 F19 F4 F6 F23 F24 F5 F22 F1 F2 F20 F21

One part of the ligand is also disordered and was refined using 2 components:
FLAT C44A N6A C48A N47A C45A C46A
FLAT C44B N6B C48B N47B C46B C45B
SADI N47A C48A N47B C48B N47A C46A N47B C46B
SADI N6B C44B N6A C44A N6B C48B N6A C48A
SADI C45B C46B C46A C45A C45A C44A C44B C45B
RIGU C44B N6B C48B N47B C46B C45B
RIGU C44A N6A C48A N47A C46A C45A
EADP C48B C48A
SIMU C44B C44A C46B C46A C45B C45A N47B N47A C48B C48A N6B N49A
EADP C44B C44A
EADP N6A N6B
SADI Zn1 N6A Zn1 N6B
SADI C44B C42 C44A C42

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F13 \\sim P3-F16 \\sim P3-F14 \\sim P3-F15 \\sim P3-F17 \\sim P3-F18
 with sigma of 0.02
 P2-F7 \\sim P2-F9 \\sim P2-F12 \\sim P2-F11 \\sim P2-F10 \\sim P2-F8
 with sigma of 0.02
 P4-F23 \\sim P4-F21 \\sim P4-F19 \\sim P4-F20 \\sim P4-F24 \\sim P4-F22
 with sigma of 0.02
 F15-F17 \\sim F15-F13 \\sim F15-F14 \\sim F15-F18 \\sim F17-F16 \\sim F17-F13
\\sim F17-F18 \\sim F16-F13
 \\sim F16-F14 \\sim F16-F18 \\sim F13-F14 \\sim F14-F18
 with sigma of 0.04
 F11-F12 \\sim F11-F10 \\sim F11-F8 \\sim F11-F9 \\sim F12-F10 \\sim F12-F9
\\sim F12-F7 \\sim F10-F8 ~
 F10-F7 \\sim F8-F9 \\sim F8-F7 \\sim F9-F7
 with sigma of 0.04
 F21-F22 \\sim F21-F23 \\sim F21-F20 \\sim F21-F19 \\sim F24-F19 \\sim F24-F20
\\sim F24-F22 \\sim F24-F23
 \\sim F19-F20 \\sim F19-F23 \\sim F22-F20 \\sim F22-F23
 with sigma of 0.04
 N47A-C48A \\sim N47B-C48B \\sim N47A-C46A \\sim N47B-C46B
 with sigma of 0.02
 N6B-C44B \\sim N6A-C44A \\sim N6B-C48B \\sim N6A-C48A
 with sigma of 0.02
 C45B-C46B \\sim C46A-C45A \\sim C45A-C44A \\sim C44B-C45B
 with sigma of 0.02
 Zn1-N6A \\sim Zn1-N6B
 with sigma of 0.02
 C44B-C42 \\sim C44A-C42
 with sigma of 0.02
3. Restrained planarity
 C44A, N6A, C48A, N47A, C45A, C46A
 with sigma of 0.1
 C44B, N6B, C48B, N47B, C46B, C45B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F3 \\sim F19 \\sim F4 \\sim F6 \\sim F23 \\sim F24 \\sim F5 \\sim F22 \\sim F1
\\sim F2 \\sim F20 \\sim F21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C44B \\sim C44A \\sim C46B \\sim C46A \\sim C45B \\sim C45A \\sim N47B \\sim
N47A \\sim C48B \\sim C48A \\sim N6B \\sim N6A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(P2) = Uanis(P3)
Uanis(P1) = Uanis(P4)
Uanis(C48B) = Uanis(C48A)
Uanis(C44B) = Uanis(C44A)
Uanis(N6A) = Uanis(N6B)
5. Rigid body (RIGU) restrains
 F11, P2, F9, F10, F12, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F16, P3, F13, F18, F15, F17, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F22, F20, F24, F21, F19, F23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F19, P4, F22, F20, F21, F24, F23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C44B, N6B, C48B, N47B, C46B, C45B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44A, N6A, C48A, N47A, C46A, C45A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P3)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=1-FVAR(1)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(P1)=1-FVAR(2)
 Sof(P4)=Sof(F19)=Sof(F20)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F21)=FVAR(2)
 Sof(N47A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C48A)=Sof(H48A)=
 Sof(N6A)=Sof(C44A)=1-FVAR(3)
 Sof(N6B)=Sof(C44B)=Sof(C48B)=Sof(H48B)=Sof(N47B)=Sof(C46B)=Sof(H46B)=
 Sof(C45B)=Sof(H45B)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C20(H20), C22(H22),
 C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C34(H34), C36(H36), C37(H37),
  C38(H38), C39(H39), C45A(H45A), C46A(H46A), C48B(H48B), C46B(H46B),
 C45B(H45B), C48A(H48A)
7.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.77875(2) 0.46184(3) 0.35052(2) 0.03180(12) Uani 1 1 d D . . . .
N1 N 0.69541(17) 0.6224(2) 0.36191(8) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.88612(18) 0.6287(2) 0.33840(8) 0.0416(5) Uani 1 1 d . . . . .
N3 N 0.83112(15) 0.44234(19) 0.42428(7) 0.0314(4) Uani 1 1 d . . . . .
N4 N 0.90377(16) 0.3262(2) 0.34561(8) 0.0369(5) Uani 1 1 d . . . . .
N5 N 0.66789(16) 0.32359(19) 0.34676(8) 0.0355(4) Uani 1 1 d . . . . .
N6B N 0.733(2) 0.456(3) 0.2736(7) 0.0330(7) Uani 0.116(9) 1 d D U P A 2
N13 N 0.6851(2) 0.8229(2) 0.38396(8) 0.0478(6) Uani 1 1 d . . . . .
N19 N 1.0435(2) 0.7254(3) 0.33064(11) 0.0594(7) Uani 1 1 d . . . . .
N27 N 0.93456(14) 0.35594(18) 0.48027(7) 0.0301(4) Uani 1 1 d . . . . .
N33 N 1.01459(19) 0.1921(2) 0.30459(9) 0.0485(6) Uani 1 1 d . . . . .
N41 N 0.54664(18) 0.2318(2) 0.30127(9) 0.0445(5) Uani 1 1 d . . . . .
N47A N 0.7907(3) 0.4632(4) 0.18784(11) 0.0464(9) Uani 0.884(9) 1 d D U P A 1
C7 C 0.6001(2) 0.6460(3) 0.37439(10) 0.0446(6) Uani 1 1 d . . . . .
C8 C 0.5182(2) 0.5705(4) 0.37530(12) 0.0555(8) Uani 1 1 d . . . . .
H8 H 0.520628 0.486306 0.364101 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4325(3) 0.6203(4) 0.39295(14) 0.0691(11) Uani 1 1 d . . . . .
H9 H 0.375285 0.569257 0.393443 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4274(3) 0.7412(5) 0.40979(14) 0.0721(11) Uani 1 1 d . . . . .
H10 H 0.368057 0.770487 0.423355 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5070(3) 0.8207(4) 0.40733(12) 0.0662(10) Uani 1 1 d . . . . .
H11 H 0.502788 0.905528 0.417485 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5936(2) 0.7719(3) 0.38945(10) 0.0494(7) Uani 1 1 d . . . . .
C14 C 0.7065(3) 0.9568(3) 0.38879(16) 0.0692(11) Uani 1 1 d . . . . .
H14A H 0.756266 0.969791 0.415323 0.104 Uiso 1 1 calc R U . . .
H14B H 0.646101 1.001765 0.396663 0.104 Uiso 1 1 calc R U . . .
H14C H 0.731326 0.988495 0.357625 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7455(2) 0.7291(2) 0.36805(9) 0.0403(6) Uani 1 1 d . . . . .
C16 C 0.8498(2) 0.7349(3) 0.35793(10) 0.0437(6) Uani 1 1 d . . . . .
C17 C 0.9097(3) 0.8348(3) 0.36723(13) 0.0594(8) Uani 1 1 d . . . . .
H17 H 0.885843 0.907769 0.382876 0.071 Uiso 1 1 calc R U . . .
C18 C 1.0081(3) 0.8264(4) 0.35291(14) 0.0657(9) Uani 1 1 d . . . . .
H18 H 1.050903 0.895205 0.359349 0.079 Uiso 1 1 calc R U . . .
C20 C 0.9800(2) 0.6292(3) 0.32543(11) 0.0480(7) Uani 1 1 d . . . . .
H20 H 1.004311 0.554626 0.311150 0.058 Uiso 1 1 calc R U . . .
C21 C 0.80722(18) 0.4853(2) 0.47049(9) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.7339(2) 0.5688(3) 0.48518(10) 0.0395(6) Uani 1 1 d . . . . .
H22 H 0.688967 0.605607 0.461778 0.047 Uiso 1 1 calc R U . . .
C23 C 0.7297(2) 0.5953(3) 0.53466(10) 0.0463(6) Uani 1 1 d . . . . .
H23 H 0.681246 0.652140 0.545548 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7953(2) 0.5404(3) 0.56971(10) 0.0461(7) Uani 1 1 d . . . . .
H24 H 0.790178 0.561542 0.603600 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8665(2) 0.4573(3) 0.55615(9) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.910002 0.419124 0.579845 0.047 Uiso 1 1 calc R U . . .
C26 C 0.87158(18) 0.4316(2) 0.50577(9) 0.0317(5) Uani 1 1 d . . . . .
C28 C 1.01175(19) 0.2786(3) 0.50377(10) 0.0386(5) Uani 1 1 d . . . . .
H28A H 1.001098 0.190801 0.494645 0.058 Uiso 1 1 calc R U . . .
H28B H 1.009619 0.287401 0.539737 0.058 Uiso 1 1 calc R U . . .
H28C H 1.076229 0.305894 0.492665 0.058 Uiso 1 1 calc R U . . .
C29 C 0.90704(17) 0.3655(2) 0.43169(9) 0.0302(5) Uani 1 1 d . . . . .
C30 C 0.95116(19) 0.3031(2) 0.38944(9) 0.0333(5) Uani 1 1 d . . . . .
C31 C 1.0335(2) 0.2277(3) 0.39146(11) 0.0461(7) Uani 1 1 d . . . . .
H31 H 1.068835 0.212328 0.421706 0.055 Uiso 1 1 calc R U . . .
C32 C 1.0623(2) 0.1755(3) 0.34755(12) 0.0521(7) Uani 1 1 d . . . . .
H32 H 1.119743 0.124691 0.348217 0.063 Uiso 1 1 calc R U . . .
C34 C 0.9372(2) 0.2679(3) 0.30579(10) 0.0449(6) Uani 1 1 d . . . . .
H34 H 0.902173 0.282092 0.275373 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6026(2) 0.2681(2) 0.37845(10) 0.0377(5) Uani 1 1 d . . . . .
C36 C 0.6041(2) 0.2649(3) 0.43004(11) 0.0472(7) Uani 1 1 d . . . . .
H36 H 0.656598 0.300878 0.449311 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5255(2) 0.2069(3) 0.45166(12) 0.0521(7) Uani 1 1 d . . . . .
H37 H 0.523931 0.202805 0.486662 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4480(2) 0.1540(3) 0.42332(13) 0.0528(7) Uani 1 1 d . . . . .
H38 H 0.394901 0.116486 0.439790 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4461(2) 0.1544(3) 0.37271(13) 0.0523(7) Uani 1 1 d . . . . .
H39 H 0.393569 0.117672 0.353766 0.063 Uiso 1 1 calc R U . . .
C40 C 0.5260(2) 0.2120(3) 0.35044(11) 0.0423(6) Uani 1 1 d . . . . .
C43 C 0.4862(3) 0.1869(4) 0.25913(13) 0.0658(10) Uani 1 1 d . . . . .
H43A H 0.480139 0.253074 0.234147 0.099 Uiso 1 1 calc R U . . .
H43B H 0.420560 0.164436 0.270235 0.099 Uiso 1 1 calc R U . . .
H43C H 0.517281 0.113245 0.244809 0.099 Uiso 1 1 calc R U . . .
C44B C 0.663(2) 0.373(3) 0.2601(7) 0.0354(8) Uani 0.116(9) 1 d D U P A 2
C45A C 0.6759(3) 0.3064(4) 0.21047(12) 0.0481(10) Uani 0.884(9) 1 d D U P A 1
H45A H 0.633466 0.239185 0.201206 0.058 Uiso 0.884(9) 1 calc R U P A 1
C46A C 0.7324(3) 0.3667(4) 0.17639(13) 0.0541(12) Uani 0.884(9) 1 d D U P A 1
H46A H 0.729477 0.337973 0.143174 0.065 Uiso 0.884(9) 1 calc R U P A 1
C48B C 0.774(3) 0.524(3) 0.2389(9) 0.0387(9) Uani 0.116(9) 1 d D U P A 2
H48B H 0.822973 0.583900 0.248244 0.046 Uiso 0.116(9) 1 calc R U P A 2
F1 F 0.69337(13) 0.0474(2) 0.51133(8) 0.0570(6) Uani 0.930(3) 1 d . U P B 1
F2 F 0.83623(16) 0.0991(2) 0.47719(7) 0.0507(5) Uani 0.930(3) 1 d . U P B 1
F3 F 0.80716(16) 0.16491(19) 0.55410(8) 0.0606(6) Uani 0.930(3) 1 d . U P B 1
F4 F 0.77690(18) -0.0336(3) 0.57738(9) 0.0653(7) Uani 0.930(3) 1 d . U P B 1
F5 F 0.80816(17) -0.10041(18) 0.50068(9) 0.0630(6) Uani 0.930(3) 1 d . U P B 1
F6 F 0.92030(13) 0.01610(18) 0.54299(8) 0.0513(5) Uani 0.930(3) 1 d . U P B 1
P2 P 0.7485(5) 0.9385(6) 0.2311(2) 0.0638(6) Uani 0.597(7) 1 d D . P C 1
P3 P 0.7399(7) 0.9249(10) 0.2326(4) 0.0638(6) Uani 0.403(7) 1 d D . P C 2
F7 F 0.6340(5) 0.9568(7) 0.2181(3) 0.121(2) Uani 0.597(7) 1 d D . P C 1
F8 F 0.7712(6) 1.0355(5) 0.18882(17) 0.117(2) Uani 0.597(7) 1 d D . P C 1
F9 F 0.7445(6) 0.8285(6) 0.19328(17) 0.105(2) Uani 0.597(7) 1 d D . P C 1
F10 F 0.7486(6) 1.0522(6) 0.26742(17) 0.0955(19) Uani 0.597(7) 1 d D . P C 1
F11 F 0.8619(4) 0.9180(6) 0.2439(3) 0.123(3) Uani 0.597(7) 1 d D . P C 1
F12 F 0.7230(5) 0.8433(5) 0.27285(15) 0.0932(19) Uani 0.597(7) 1 d D . P C 1
F13 F 0.6608(9) 0.932(2) 0.1944(4) 0.227(8) Uani 0.403(7) 1 d D . P C 2
F14 F 0.8238(6) 0.9396(9) 0.1958(2) 0.095(3) Uani 0.403(7) 1 d D . P C 2
F15 F 0.7347(16) 1.0629(11) 0.2406(9) 0.278(10) Uani 0.403(7) 1 d D . P C 2
F16 F 0.7401(10) 0.7858(10) 0.2254(9) 0.262(10) Uani 0.403(7) 1 d D . P C 2
F17 F 0.6534(7) 0.9150(11) 0.2680(3) 0.127(4) Uani 0.403(7) 1 d D . P C 2
F18 F 0.8133(9) 0.911(2) 0.2729(3) 0.251(9) Uani 0.403(7) 1 d D . P C 2
P4 P 0.7823(9) 0.0251(13) 0.5280(5) 0.0361(2) Uani 0.070(3) 1 d D . P B 3
F19 F 0.7027(16) 0.107(2) 0.5530(8) 0.061(4) Uani 0.070(3) 1 d D U P B 3
F20 F 0.7945(16) 0.1285(19) 0.4867(8) 0.044(3) Uani 0.070(3) 1 d D U P B 3
F22 F 0.8683(16) -0.049(2) 0.5028(9) 0.060(4) Uani 0.070(3) 1 d D U P B 3
F23 F 0.7742(19) -0.085(2) 0.5660(9) 0.046(4) Uani 0.070(3) 1 d D U P B 3
F24 F 0.8656(17) 0.091(2) 0.5613(9) 0.070(5) Uani 0.070(3) 1 d D U P B 3
F21 F 0.7005(15) -0.038(2) 0.4939(7) 0.049(4) Uani 0.070(3) 1 d D U P B 3
N47B N 0.749(2) 0.510(3) 0.1913(8) 0.047(5) Uani 0.116(9) 1 d D U P A 2
C46B C 0.679(3) 0.426(3) 0.1796(9) 0.057(6) Uani 0.116(9) 1 d D U P A 2
H46B H 0.661574 0.416852 0.145564 0.069 Uiso 0.116(9) 1 calc R U P A 2
C45B C 0.631(3) 0.353(3) 0.2126(8) 0.048(5) Uani 0.116(9) 1 d D U P A 2
H45B H 0.580420 0.294306 0.203462 0.057 Uiso 0.116(9) 1 calc R U P A 2
C48A C 0.7947(3) 0.4962(4) 0.23511(13) 0.0387(9) Uani 0.884(9) 1 d D U P A 1
H48A H 0.835174 0.565847 0.243774 0.046 Uiso 0.884(9) 1 calc R U P A 1
N6A N 0.7475(3) 0.4415(4) 0.27148(11) 0.0330(7) Uani 0.884(9) 1 d D U P A 1
C44A C 0.6839(3) 0.3482(3) 0.25858(11) 0.0354(8) Uani 0.884(9) 1 d D U P A 1
C42 C 0.63148(19) 0.2993(2) 0.30155(9) 0.0369(5) Uani 1 1 d D . . . .
P1 P 0.80654(7) 0.03249(9) 0.52717(4) 0.0361(2) Uani 0.930(3) 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.084(2) . ?
Zn1 N2 2.334(2) . ?
Zn1 N3 2.108(2) . ?
Zn1 N4 2.241(2) . ?
Zn1 N5 2.110(2) . ?
Zn1 N6B 2.156(18) . ?
Zn1 N6A 2.179(3) . ?
N1 C7 1.373(4) . ?
N1 C15 1.335(4) . ?
N2 C16 1.353(4) . ?
N2 C20 1.334(4) . ?
N3 C21 1.382(3) . ?
N3 C29 1.328(3) . ?
N4 C30 1.354(3) . ?
N4 C34 1.338(3) . ?
N5 C35 1.388(3) . ?
N5 C42 1.331(3) . ?
N6B C44B 1.333(16) . ?
N6B C48B 1.329(16) . ?
N13 C12 1.371(4) . ?
N13 C14 1.465(4) . ?
N13 C15 1.374(4) . ?
N19 C18 1.334(5) . ?
N19 C20 1.347(4) . ?
N27 C26 1.379(3) . ?
N27 C28 1.464(3) . ?
N27 C29 1.360(3) . ?
N33 C32 1.325(4) . ?
N33 C34 1.328(4) . ?
N41 C40 1.387(4) . ?
N41 C43 1.464(4) . ?
N41 C42 1.359(3) . ?
N47A C46A 1.331(4) . ?
N47A C48A 1.327(4) . ?
C7 C8 1.375(5) . ?
C7 C12 1.409(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.453(4) . ?
C16 C17 1.361(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.408(5) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.406(4) . ?
C21 C26 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.470(3) . ?
C30 C31 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 C40 1.403(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44B C45B 1.364(16) . ?
C44B C42 1.451(18) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.380(5) . ?
C45A C44A 1.378(4) . ?
C46A H46A 0.9500 . ?
C48B H48B 0.9500 . ?
C48B N47B 1.330(16) . ?
F1 P1 1.590(2) . ?
F2 P1 1.5933(19) . ?
F3 P1 1.592(2) . ?
F4 P1 1.596(2) . ?
F5 P1 1.592(2) . ?
F6 P1 1.5994(19) . ?
P2 F7 1.595(8) . ?
P2 F8 1.581(7) . ?
P2 F9 1.558(7) . ?
P2 F10 1.564(7) . ?
P2 F11 1.583(8) . ?
P2 F12 1.570(7) . ?
P3 F13 1.467(11) . ?
P3 F14 1.546(10) . ?
P3 F15 1.492(11) . ?
P3 F16 1.500(11) . ?
P3 F17 1.546(10) . ?
P3 F18 1.461(11) . ?
P4 F19 1.566(16) . ?
P4 F20 1.586(16) . ?
P4 F22 1.587(16) . ?
P4 F23 1.569(16) . ?
P4 F24 1.586(16) . ?
P4 F21 1.574(16) . ?
N47B C46B 1.333(16) . ?
C46B H46B 0.9500 . ?
C46B C45B 1.378(16) . ?
C45B H45B 0.9500 . ?
C48A H48A 0.9500 . ?
C48A N6A 1.329(4) . ?
N6A C44A 1.357(4) . ?
C44A C42 1.480(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 74.77(9) . . ?
N1 Zn1 N3 96.24(8) . . ?
N1 Zn1 N4 163.37(9) . . ?
N1 Zn1 N5 101.13(9) . . ?
N1 Zn1 N6B 91.4(9) . . ?
N1 Zn1 N6A 97.96(12) . . ?
N3 Zn1 N2 90.94(8) . . ?
N3 Zn1 N4 76.12(8) . . ?
N3 Zn1 N5 101.19(8) . . ?
N3 Zn1 N6B 172.1(9) . . ?
N3 Zn1 N6A 165.79(11) . . ?
N4 Zn1 N2 90.42(8) . . ?
N5 Zn1 N2 167.61(8) . . ?
N5 Zn1 N4 94.89(9) . . ?
N5 Zn1 N6B 75.5(8) . . ?
N5 Zn1 N6A 76.57(12) . . ?
N6B Zn1 N2 92.8(8) . . ?
N6B Zn1 N4 96.9(9) . . ?
N6A Zn1 N2 92.28(12) . . ?
N6A Zn1 N4 90.01(11) . . ?
C7 N1 Zn1 135.2(2) . . ?
C15 N1 Zn1 116.37(19) . . ?
C15 N1 C7 107.0(2) . . ?
C16 N2 Zn1 110.35(19) . . ?
C20 N2 Zn1 130.4(2) . . ?
C20 N2 C16 117.7(3) . . ?
C21 N3 Zn1 138.02(16) . . ?
C29 N3 Zn1 116.09(16) . . ?
C29 N3 C21 105.86(19) . . ?
C30 N4 Zn1 113.87(16) . . ?
C34 N4 Zn1 128.90(18) . . ?
C34 N4 C30 117.2(2) . . ?
C35 N5 Zn1 137.66(18) . . ?
C42 N5 Zn1 115.07(16) . . ?
C42 N5 C35 105.1(2) . . ?
C44B N6B Zn1 117.7(18) . . ?
C48B N6B Zn1 123.4(18) . . ?
C48B N6B C44B 119(2) . . ?
C12 N13 C14 123.8(3) . . ?
C12 N13 C15 107.3(2) . . ?
C15 N13 C14 128.5(3) . . ?
C18 N19 C20 115.2(3) . . ?
C26 N27 C28 124.1(2) . . ?
C29 N27 C26 106.58(19) . . ?
C29 N27 C28 129.3(2) . . ?
C32 N33 C34 115.1(2) . . ?
C40 N41 C43 124.9(3) . . ?
C42 N41 C40 106.0(2) . . ?
C42 N41 C43 129.2(3) . . ?
C48A N47A C46A 115.8(3) . . ?
N1 C7 C8 131.8(3) . . ?
N1 C7 C12 108.5(3) . . ?
C8 C7 C12 119.8(3) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(4) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.4(4) . . ?
C12 C11 H11 121.3 . . ?
N13 C12 C7 106.4(3) . . ?
N13 C12 C11 132.1(3) . . ?
C11 C12 C7 121.5(4) . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 N13 110.8(3) . . ?
N1 C15 C16 120.6(2) . . ?
N13 C15 C16 128.6(3) . . ?
N2 C16 C15 114.1(2) . . ?
N2 C16 C17 120.4(3) . . ?
C17 C16 C15 125.4(3) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.8(3) . . ?
C18 C17 H17 121.1 . . ?
N19 C18 C17 122.4(3) . . ?
N19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N2 C20 N19 126.2(3) . . ?
N2 C20 H20 116.9 . . ?
N19 C20 H20 116.9 . . ?
N3 C21 C22 131.1(2) . . ?
N3 C21 C26 108.8(2) . . ?
C26 C21 C22 120.0(2) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.4(3) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 121.7 . . ?
C24 C25 C26 116.6(2) . . ?
C26 C25 H25 121.7 . . ?
N27 C26 C21 106.4(2) . . ?
N27 C26 C25 131.1(2) . . ?
C25 C26 C21 122.5(2) . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N27 112.3(2) . . ?
N3 C29 C30 119.9(2) . . ?
N27 C29 C30 127.8(2) . . ?
N4 C30 C29 113.9(2) . . ?
N4 C30 C31 120.2(2) . . ?
C31 C30 C29 125.9(2) . . ?
C30 C31 H31 121.5 . . ?
C30 C31 C32 117.1(3) . . ?
C32 C31 H31 121.5 . . ?
N33 C32 C31 123.8(3) . . ?
N33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N4 C34 H34 116.8 . . ?
N33 C34 N4 126.5(3) . . ?
N33 C34 H34 116.8 . . ?
N5 C35 C36 129.9(3) . . ?
N5 C35 C40 109.1(2) . . ?
C36 C35 C40 121.1(3) . . ?
C35 C36 H36 121.7 . . ?
C37 C36 C35 116.7(3) . . ?
C37 C36 H36 121.7 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 121.8 . . ?
C38 C39 C40 116.3(3) . . ?
C40 C39 H39 121.8 . . ?
N41 C40 C35 106.5(2) . . ?
N41 C40 C39 131.7(3) . . ?
C39 C40 C35 121.8(3) . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6B C44B C45B 124.9(18) . . ?
N6B C44B C42 112(2) . . ?
C45B C44B C42 123(2) . . ?
C46A C45A H45A 121.5 . . ?
C44A C45A H45A 121.5 . . ?
C44A C45A C46A 117.0(3) . . ?
N47A C46A C45A 123.1(3) . . ?
N47A C46A H46A 118.5 . . ?
C45A C46A H46A 118.5 . . ?
N6B C48B H48B 119.2 . . ?
N6B C48B N47B 122(3) . . ?
N47B C48B H48B 119.2 . . ?
F8 P2 F7 88.5(5) . . ?
F8 P2 F11 92.2(5) . . ?
F9 P2 F7 86.4(5) . . ?
F9 P2 F8 91.3(4) . . ?
F9 P2 F10 177.3(6) . . ?
F9 P2 F11 93.0(5) . . ?
F9 P2 F12 88.9(4) . . ?
F10 P2 F7 91.3(5) . . ?
F10 P2 F8 87.2(4) . . ?
F10 P2 F11 89.4(5) . . ?
F10 P2 F12 92.6(5) . . ?
F11 P2 F7 179.1(6) . . ?
F12 P2 F7 90.0(4) . . ?
F12 P2 F8 178.4(6) . . ?
F12 P2 F11 89.3(5) . . ?
F13 P3 F14 94.6(8) . . ?
F13 P3 F15 90.7(11) . . ?
F13 P3 F16 88.1(11) . . ?
F13 P3 F17 83.5(7) . . ?
F15 P3 F14 91.9(9) . . ?
F15 P3 F16 177.2(11) . . ?
F15 P3 F17 86.4(9) . . ?
F16 P3 F14 90.7(8) . . ?
F16 P3 F17 91.0(8) . . ?
F17 P3 F14 177.4(9) . . ?
F18 P3 F13 175.4(11) . . ?
F18 P3 F14 89.5(7) . . ?
F18 P3 F15 91.4(11) . . ?
F18 P3 F16 89.7(11) . . ?
F18 P3 F17 92.5(8) . . ?
F19 P4 F20 90.2(11) . . ?
F19 P4 F22 175.6(14) . . ?
F19 P4 F23 94.2(12) . . ?
F19 P4 F24 89.8(12) . . ?
F19 P4 F21 90.7(12) . . ?
F20 P4 F22 87.1(10) . . ?
F20 P4 F24 90.3(11) . . ?
F23 P4 F20 175.3(14) . . ?
F23 P4 F22 88.6(11) . . ?
F23 P4 F24 91.3(12) . . ?
F23 P4 F21 90.0(11) . . ?
F24 P4 F22 86.8(12) . . ?
F21 P4 F20 88.4(11) . . ?
F21 P4 F22 92.7(12) . . ?
F21 P4 F24 178.6(13) . . ?
C48B N47B C46B 118(3) . . ?
N47B C46B H46B 117.2 . . ?
N47B C46B C45B 126(2) . . ?
C45B C46B H46B 117.2 . . ?
C44B C45B C46B 112(2) . . ?
C44B C45B H45B 124.1 . . ?
C46B C45B H45B 124.1 . . ?
N47A C48A H48A 116.8 . . ?
N47A C48A N6A 126.4(4) . . ?
N6A C48A H48A 116.8 . . ?
C48A N6A Zn1 127.0(3) . . ?
C48A N6A C44A 116.8(3) . . ?
C44A N6A Zn1 115.3(2) . . ?
C45A C44A C42 127.2(3) . . ?
N6A C44A C45A 120.7(3) . . ?
N6A C44A C42 112.1(3) . . ?
N5 C42 N41 113.4(2) . . ?
N5 C42 C44B 119.6(11) . . ?
N5 C42 C44A 118.7(2) . . ?
N41 C42 C44B 124.1(11) . . ?
N41 C42 C44A 127.8(3) . . ?
F1 P1 F2 89.79(12) . . ?
F1 P1 F3 91.43(13) . . ?
F1 P1 F4 90.27(13) . . ?
F1 P1 F5 89.74(13) . . ?
F1 P1 F6 179.43(15) . . ?
F2 P1 F4 179.72(15) . . ?
F2 P1 F6 90.37(11) . . ?
F3 P1 F2 89.68(13) . . ?
F3 P1 F4 90.05(14) . . ?
F3 P1 F6 89.11(12) . . ?
F4 P1 F6 89.57(12) . . ?
F5 P1 F2 90.46(13) . . ?
F5 P1 F3 178.82(14) . . ?
F5 P1 F4 89.81(15) . . ?
F5 P1 F6 89.71(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C7 C8 -13.9(5) . . . . ?
Zn1 N1 C7 C12 164.5(2) . . . . ?
Zn1 N1 C15 N13 -169.11(16) . . . . ?
Zn1 N1 C15 C16 11.2(3) . . . . ?
Zn1 N2 C16 C15 -16.7(3) . . . . ?
Zn1 N2 C16 C17 162.2(2) . . . . ?
Zn1 N2 C20 N19 -162.8(2) . . . . ?
Zn1 N3 C21 C22 -2.8(4) . . . . ?
Zn1 N3 C21 C26 177.76(18) . . . . ?
Zn1 N3 C29 N27 -178.46(15) . . . . ?
Zn1 N3 C29 C30 1.8(3) . . . . ?
Zn1 N4 C30 C29 3.6(3) . . . . ?
Zn1 N4 C30 C31 -175.8(2) . . . . ?
Zn1 N4 C34 N33 176.9(2) . . . . ?
Zn1 N5 C35 C36 -18.1(5) . . . . ?
Zn1 N5 C35 C40 160.5(2) . . . . ?
Zn1 N5 C42 N41 -166.18(18) . . . . ?
Zn1 N5 C42 C44B -4.7(16) . . . . ?
Zn1 N5 C42 C44A 12.7(3) . . . . ?
Zn1 N6B C44B C45B -176(3) . . . . ?
Zn1 N6B C44B C42 0(2) . . . . ?
Zn1 N6B C48B N47B 174(3) . . . . ?
Zn1 N6A C44A C45A -164.6(3) . . . . ?
Zn1 N6A C44A C42 13.4(3) . . . . ?
N1 C7 C8 C9 175.8(3) . . . . ?
N1 C7 C12 N13 2.1(3) . . . . ?
N1 C7 C12 C11 -175.8(3) . . . . ?
N1 C15 C16 N2 5.4(4) . . . . ?
N1 C15 C16 C17 -173.5(3) . . . . ?
N2 C16 C17 C18 4.1(5) . . . . ?
N3 C21 C22 C23 -178.7(3) . . . . ?
N3 C21 C26 N27 0.1(3) . . . . ?
N3 C21 C26 C25 179.7(2) . . . . ?
N3 C29 C30 N4 -3.7(3) . . . . ?
N3 C29 C30 C31 175.7(3) . . . . ?
N4 C30 C31 C32 -1.8(4) . . . . ?
N5 C35 C36 C37 176.9(3) . . . . ?
N5 C35 C40 N41 1.3(3) . . . . ?
N5 C35 C40 C39 -176.5(3) . . . . ?
N6B C44B C45B C46B 1(4) . . . . ?
N6B C44B C42 N5 3(2) . . . . ?
N6B C44B C42 N41 162.7(13) . . . . ?
N6B C48B N47B C46B 1(4) . . . . ?
N13 C15 C16 N2 -174.3(2) . . . . ?
N13 C15 C16 C17 6.8(5) . . . . ?
N27 C29 C30 N4 176.5(2) . . . . ?
N27 C29 C30 C31 -4.0(4) . . . . ?
N47A C48A N6A Zn1 163.7(3) . . . . ?
N47A C48A N6A C44A -4.8(5) . . . . ?
C7 N1 C15 N13 -0.5(3) . . . . ?
C7 N1 C15 C16 179.8(2) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C7 C12 N13 -179.3(3) . . . . ?
C8 C7 C12 C11 2.8(4) . . . . ?
C8 C9 C10 C11 3.5(6) . . . . ?
C9 C10 C11 C12 -3.0(5) . . . . ?
C10 C11 C12 N13 -177.4(3) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C12 N13 C15 N1 1.8(3) . . . . ?
C12 N13 C15 C16 -178.5(3) . . . . ?
C12 C7 C8 C9 -2.4(4) . . . . ?
C14 N13 C12 C7 170.8(3) . . . . ?
C14 N13 C12 C11 -11.5(5) . . . . ?
C14 N13 C15 N1 -171.0(3) . . . . ?
C14 N13 C15 C16 8.7(5) . . . . ?
C15 N1 C7 C8 -179.4(3) . . . . ?
C15 N1 C7 C12 -1.0(3) . . . . ?
C15 N13 C12 C7 -2.4(3) . . . . ?
C15 N13 C12 C11 175.2(3) . . . . ?
C15 C16 C17 C18 -177.1(3) . . . . ?
C16 N2 C20 N19 1.2(4) . . . . ?
C16 C17 C18 N19 0.4(6) . . . . ?
C18 N19 C20 N2 3.0(5) . . . . ?
C20 N2 C16 C15 176.2(2) . . . . ?
C20 N2 C16 C17 -4.8(4) . . . . ?
C20 N19 C18 C17 -3.7(5) . . . . ?
C21 N3 C29 N27 -0.2(3) . . . . ?
C21 N3 C29 C30 -179.9(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C21 C26 N27 -179.5(2) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 N27 178.5(3) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C26 N27 C29 N3 0.2(3) . . . . ?
C26 N27 C29 C30 180.0(2) . . . . ?
C26 C21 C22 C23 0.7(4) . . . . ?
C28 N27 C26 C21 -177.8(2) . . . . ?
C28 N27 C26 C25 2.6(4) . . . . ?
C28 N27 C29 N3 177.7(2) . . . . ?
C28 N27 C29 C30 -2.6(4) . . . . ?
C29 N3 C21 C22 179.6(3) . . . . ?
C29 N3 C21 C26 0.1(3) . . . . ?
C29 N27 C26 C21 -0.2(3) . . . . ?
C29 N27 C26 C25 -179.7(3) . . . . ?
C29 C30 C31 C32 178.8(3) . . . . ?
C30 N4 C34 N33 -2.2(5) . . . . ?
C30 C31 C32 N33 -1.3(5) . . . . ?
C32 N33 C34 N4 -0.7(5) . . . . ?
C34 N4 C30 C29 -177.1(2) . . . . ?
C34 N4 C30 C31 3.4(4) . . . . ?
C34 N33 C32 C31 2.5(5) . . . . ?
C35 N5 C42 N41 0.1(3) . . . . ?
C35 N5 C42 C44B 161.6(16) . . . . ?
C35 N5 C42 C44A 179.0(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C35 C40 N41 -180.0(3) . . . . ?
C36 C35 C40 C39 2.2(4) . . . . ?
C36 C37 C38 C39 1.2(5) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 N41 -178.3(3) . . . . ?
C38 C39 C40 C35 -1.1(4) . . . . ?
C40 N41 C42 N5 0.7(3) . . . . ?
C40 N41 C42 C44B -159.8(16) . . . . ?
C40 N41 C42 C44A -178.1(3) . . . . ?
C40 C35 C36 C37 -1.6(4) . . . . ?
C43 N41 C40 C35 179.0(3) . . . . ?
C43 N41 C40 C39 -3.5(5) . . . . ?
C43 N41 C42 N5 -179.5(3) . . . . ?
C43 N41 C42 C44B 20.0(16) . . . . ?
C43 N41 C42 C44A 1.7(5) . . . . ?
C44B N6B C48B N47B -1(2) . . . . ?
C45A C44A C42 N5 160.3(3) . . . . ?
C45A C44A C42 N41 -21.0(5) . . . . ?
C46A N47A C48A N6A 1.0(6) . . . . ?
C46A C45A C44A N6A -2.3(6) . . . . ?
C46A C45A C44A C42 -180.0(4) . . . . ?
C48B N6B C44B C45B 0(2) . . . . ?
C48B N6B C44B C42 175(3) . . . . ?
C48B N47B C46B C45B 0(5) . . . . ?
N47B C46B C45B C44B -1(5) . . . . ?
C45B C44B C42 N5 179(2) . . . . ?
C45B C44B C42 N41 -22(3) . . . . ?
C48A N47A C46A C45A 2.4(6) . . . . ?
C48A N6A C44A C45A 5.3(5) . . . . ?
C48A N6A C44A C42 -176.7(3) . . . . ?
N6A C44A C42 N5 -17.6(4) . . . . ?
N6A C44A C42 N41 161.2(3) . . . . ?
C44A C45A C46A N47A -1.7(7) . . . . ?
C42 N5 C35 C36 -179.5(3) . . . . ?
C42 N5 C35 C40 -0.9(3) . . . . ?
C42 N41 C40 C35 -1.2(3) . . . . ?
C42 N41 C40 C39 176.3(3) . . . . ?
C42 C44B C45B C46B -174(3) . . . . ?

_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 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.763
####################################################################### 
# 
# 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_L7
_database_code_depnum_ccdc_archive 'CCDC 2041615'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 N4'
_chemical_formula_sum            'C12 H10 N4'
_chemical_formula_weight         210.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H20N8
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7949(3)
_cell_length_b                   11.6274(5)
_cell_length_c                   22.4728(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.254(4)
_cell_angle_gamma                90
_cell_volume                     2010.29(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      70.6820
_cell_measurement_theta_min      4.2670
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.1221
0 -1 0 0.1135
-2 -5 -8 0.1705
3 -3 -11 0.1577
3 -5 3 0.1360
-2 5 -4 0.1648
-3 -3 5 0.2096
0 -1 -2 0.1494
0 1 2 0.0967
0 0 1 0.1194
0 0 -1 0.1046
-5 2 0 0.2028
1 0 0 0.1592
0 1 -1 0.1363

_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.224
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0007 -1.0010 0.9995 0.1418 0.0350 -0.0331
-0.0002 -1.0016 -0.0004 0.0973 0.0874 -0.0228
-1.9943 -5.0142 -8.0033 0.0012 0.9030 -0.4067
3.0014 -3.0087 -10.9979 -0.0017 0.7664 0.6075
2.9938 -5.0037 3.0002 0.8151 0.2084 0.4178
-1.9945 5.0039 -3.9992 -0.7945 -0.1799 -0.2200
-2.9994 -3.0043 4.9957 0.3191 0.0717 -0.6825
0.0009 -1.0027 -2.0003 0.0085 0.1920 -0.0022
-0.0009 1.0027 2.0003 -0.0085 -0.1920 0.0022
-0.0005 0.0006 0.9999 0.0444 -0.0523 -0.0103
0.0005 -0.0006 -0.9999 -0.0444 0.0523 0.0103
-4.9933 1.9991 -0.0034 -0.5198 -0.0558 -0.8922
0.9987 0.0008 0.0009 0.0650 -0.0238 0.1875
0.0007 1.0010 -0.9995 -0.1418 -0.0350 0.0331

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8262
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.765
_diffrn_reflns_theta_min         4.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_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    -50.00  29.00   1.00    1.50    --  -42.19  77.00-120.00   79
  2  ω   -113.00 -22.00   1.00    1.50    --  -42.19 -38.00 120.00   91
  3  ω     48.00  88.00   1.00    1.50    --   42.19-125.00  60.00   40
  4  ω    121.00 161.00   1.00   10.00    --  100.00 125.00 150.00   40
  5  ω    117.00 164.00   1.00   10.00    --  100.00  45.00   0.00   47
  6  ω    107.00 156.00   1.00   10.00    --  100.00 116.00  -4.00   49
  7  ω     21.00 110.00   1.00   10.00    --  100.00 -94.00   0.00   89
  8  ω    119.00 153.00   1.00   10.00    --  100.00  30.00 -60.00   34
  9  ω     81.00 107.00   1.00   10.00    --  100.00-125.00-180.00   26
 10  ω     78.00 105.00   1.00   10.00    --  100.00  45.00   0.00   27
 11  ω    106.00 157.00   1.00   10.00    --  100.00 125.00-120.00   51
 12  ω     69.00 166.00   1.00   10.00    --  100.00  77.00  60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0651502776
_diffrn_orient_matrix_UB_12      -0.0972249269
_diffrn_orient_matrix_UB_13      0.0445288572
_diffrn_orient_matrix_UB_21      -0.0236921082
_diffrn_orient_matrix_UB_22      -0.0871862502
_diffrn_orient_matrix_UB_23      -0.0522986937
_diffrn_orient_matrix_UB_31      0.1877749276
_diffrn_orient_matrix_UB_32      0.0227240619
_diffrn_orient_matrix_UB_33      -0.0102123663
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7052
_reflns_number_total             8262
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+0.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          
;
 Refined as a 2-component twin.
 THe second component is weak. We did not succeed to integrate the data as a decent hklf5 file in the integration software so er insteda produced
a hklf5 file from the hklf4 doubling the overlapped redflections closer to 0.2 Angstrom. ( M. Bolte J. Appl. Cryst. (2004) 37 162-165)
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9597(9)
 0.0403(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C26(H26),
 C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.96816(19) 0.55357(13) 0.73613(7) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.82285(18) 0.72119(13) 0.73460(7) 0.0309(4) Uani 1 1 d . . . . .
N3 N 1.0272(3) 0.62679(17) 0.95811(8) 0.0496(5) Uani 1 1 d . . . . .
N4 N 0.9285(2) 0.72847(15) 0.86638(8) 0.0408(4) Uani 1 1 d . . . . .
C5 C 0.9120(2) 0.58564(16) 0.67698(9) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.9334(2) 0.52994(18) 0.62376(9) 0.0382(5) Uani 1 1 d . . . . .
H6 H 0.992532 0.458394 0.624519 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8658(3) 0.5821(2) 0.56988(10) 0.0449(5) Uani 1 1 d . . . . .
H7 H 0.877782 0.545611 0.532946 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7793(3) 0.6885(2) 0.56885(10) 0.0446(5) Uani 1 1 d . . . . .
H8 H 0.736228 0.722929 0.531071 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7553(2) 0.74420(18) 0.62103(10) 0.0384(5) Uani 1 1 d . . . . .
H9 H 0.695703 0.815605 0.620142 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8229(2) 0.69043(16) 0.67513(9) 0.0313(4) Uani 1 1 d . . . . .
C11 C 0.7360(2) 0.82366(16) 0.75256(9) 0.0353(4) Uani 1 1 d . . . . .
H11A H 0.817529 0.888437 0.756930 0.053 Uiso 1 1 calc R U . . .
H11B H 0.696285 0.809420 0.791116 0.053 Uiso 1 1 calc R U . . .
H11C H 0.635976 0.841953 0.721710 0.053 Uiso 1 1 calc R U . . .
C12 C 0.9126(2) 0.63592(15) 0.76868(9) 0.0297(4) Uani 1 1 d . . . . .
C13 C 0.9511(2) 0.63264(16) 0.83473(9) 0.0322(4) Uani 1 1 d . . . . .
C14 C 1.0149(2) 0.53220(17) 0.86377(9) 0.0368(4) Uani 1 1 d . . . . .
H14 H 1.033816 0.465020 0.841643 0.044 Uiso 1 1 calc R U . . .
C15 C 1.0495(3) 0.5337(2) 0.92540(10) 0.0436(5) Uani 1 1 d . . . . .
H15 H 1.091274 0.465355 0.945901 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9689(3) 0.7180(2) 0.92628(10) 0.0476(5) Uani 1 1 d . . . . .
H16 H 0.953427 0.785187 0.948888 0.057 Uiso 1 1 calc R U . . .
N21 N 0.48987(18) 0.55165(13) 0.76258(7) 0.0320(4) Uani 1 1 d . . . . .
N22 N 0.34011(18) 0.71596(13) 0.76777(7) 0.0309(4) Uani 1 1 d . . . . .
N23 N 0.3130(3) 0.62753(18) 0.54185(8) 0.0507(5) Uani 1 1 d . . . . .
N24 N 0.2937(2) 0.72309(15) 0.63495(8) 0.0400(4) Uani 1 1 d . . . . .
C25 C 0.4932(2) 0.58079(16) 0.82231(9) 0.0320(4) Uani 1 1 d . . . . .
C26 C 0.5708(2) 0.52423(18) 0.87470(9) 0.0387(5) Uani 1 1 d . . . . .
H26 H 0.632472 0.454275 0.872586 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5551(3) 0.5729(2) 0.92948(10) 0.0460(5) Uani 1 1 d . . . . .
H27 H 0.606815 0.535861 0.965633 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4634(3) 0.6771(2) 0.93277(10) 0.0469(6) Uani 1 1 d . . . . .
H28 H 0.455170 0.708804 0.971172 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3857(2) 0.73359(18) 0.88160(10) 0.0394(5) Uani 1 1 d . . . . .
H29 H 0.324030 0.803536 0.883839 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4015(2) 0.68353(16) 0.82639(9) 0.0317(4) Uani 1 1 d . . . . .
C31 C 0.2346(2) 0.81863(16) 0.75199(10) 0.0358(5) Uani 1 1 d . . . . .
H31A H 0.169121 0.836604 0.784571 0.054 Uiso 1 1 calc R U . . .
H31B H 0.153414 0.804664 0.714636 0.054 Uiso 1 1 calc R U . . .
H31C H 0.310406 0.883509 0.746162 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3980(2) 0.63350(15) 0.73185(9) 0.0300(4) Uani 1 1 d . . . . .
C33 C 0.3670(2) 0.63150(16) 0.66567(9) 0.0333(4) Uani 1 1 d . . . . .
C34 C 0.4166(3) 0.53509(17) 0.63548(9) 0.0380(5) Uani 1 1 d . . . . .
H34 H 0.468320 0.470094 0.656873 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3876(3) 0.5382(2) 0.57352(10) 0.0459(5) Uani 1 1 d . . . . .
H35 H 0.422029 0.473858 0.552184 0.055 Uiso 1 1 calc R U . . .
C36 C 0.2707(3) 0.7138(2) 0.57484(10) 0.0466(5) Uani 1 1 d . . . . .
H36 H 0.216962 0.777737 0.553024 0.056 Uiso 1 1 calc R U . . .


_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
N1 C5 1.382(3) . ?
N1 C12 1.320(2) . ?
N2 C10 1.384(3) . ?
N2 C11 1.459(2) . ?
N2 C12 1.374(2) . ?
N3 C15 1.335(3) . ?
N3 C16 1.319(3) . ?
N4 C13 1.349(3) . ?
N4 C16 1.338(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.400(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.467(3) . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C25 1.381(2) . ?
N21 C32 1.318(2) . ?
N22 C30 1.380(3) . ?
N22 C31 1.461(2) . ?
N22 C32 1.375(2) . ?
N23 C35 1.338(3) . ?
N23 C36 1.320(3) . ?
N24 C33 1.345(3) . ?
N24 C36 1.338(3) . ?
C25 C26 1.398(3) . ?
C25 C30 1.403(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.415(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.468(3) . ?
C33 C34 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C5 104.83(15) . . ?
C10 N2 C11 123.41(16) . . ?
C12 N2 C10 105.83(15) . . ?
C12 N2 C11 130.73(17) . . ?
C16 N3 C15 114.66(19) . . ?
C16 N4 C13 115.22(19) . . ?
N1 C5 C6 129.57(18) . . ?
N1 C5 C10 110.02(17) . . ?
C6 C5 C10 120.41(19) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 H6 121.1 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.57(19) . . ?
C10 C9 H9 121.7 . . ?
N2 C10 C5 105.87(16) . . ?
N2 C10 C9 131.93(18) . . ?
C9 C10 C5 122.20(19) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 N2 113.44(17) . . ?
N1 C12 C13 120.67(16) . . ?
N2 C12 C13 125.88(17) . . ?
N4 C13 C12 119.30(17) . . ?
N4 C13 C14 120.91(18) . . ?
C14 C13 C12 119.76(18) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.48(19) . . ?
C15 C14 H14 121.3 . . ?
N3 C15 C14 123.1(2) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N3 C16 N4 128.6(2) . . ?
N3 C16 H16 115.7 . . ?
N4 C16 H16 115.7 . . ?
C32 N21 C25 104.82(15) . . ?
C30 N22 C31 123.40(16) . . ?
C32 N22 C30 105.88(15) . . ?
C32 N22 C31 130.71(16) . . ?
C36 N23 C35 114.69(19) . . ?
C36 N24 C33 115.53(19) . . ?
N21 C25 C26 129.87(18) . . ?
N21 C25 C30 110.03(17) . . ?
C26 C25 C30 120.10(18) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 118.1(2) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.1(2) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.0(2) . . ?
C30 C29 H29 121.5 . . ?
N22 C30 C25 105.82(16) . . ?
N22 C30 C29 131.99(19) . . ?
C29 C30 C25 122.20(19) . . ?
N22 C31 H31A 109.5 . . ?
N22 C31 H31B 109.5 . . ?
N22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N21 C32 N22 113.45(17) . . ?
N21 C32 C33 120.43(16) . . ?
N22 C32 C33 126.12(16) . . ?
N24 C33 C32 119.64(17) . . ?
N24 C33 C34 120.92(19) . . ?
C34 C33 C32 119.43(17) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.24(19) . . ?
C35 C34 H34 121.4 . . ?
N23 C35 C34 123.1(2) . . ?
N23 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
N23 C36 N24 128.6(2) . . ?
N23 C36 H36 115.7 . . ?
N24 C36 H36 115.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C5 C6 C7 -179.03(18) . . . . ?
N1 C5 C10 N2 -1.02(19) . . . . ?
N1 C5 C10 C9 178.58(16) . . . . ?
N1 C12 C13 N4 165.02(17) . . . . ?
N1 C12 C13 C14 -13.2(2) . . . . ?
N2 C12 C13 N4 -13.5(3) . . . . ?
N2 C12 C13 C14 168.33(17) . . . . ?
N4 C13 C14 C15 1.6(3) . . . . ?
C5 N1 C12 N2 -0.11(19) . . . . ?
C5 N1 C12 C13 -178.79(15) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C5 C10 N2 179.22(16) . . . . ?
C6 C5 C10 C9 -1.2(3) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 N2 179.94(18) . . . . ?
C8 C9 C10 C5 0.5(3) . . . . ?
C10 N2 C12 N1 -0.5(2) . . . . ?
C10 N2 C12 C13 178.09(15) . . . . ?
C10 C5 C6 C7 0.7(3) . . . . ?
C11 N2 C10 C5 -177.35(15) . . . . ?
C11 N2 C10 C9 3.1(3) . . . . ?
C11 N2 C12 N1 177.56(16) . . . . ?
C11 N2 C12 C13 -3.8(3) . . . . ?
C12 N1 C5 C6 -179.56(19) . . . . ?
C12 N1 C5 C10 0.70(19) . . . . ?
C12 N2 C10 C5 0.91(18) . . . . ?
C12 N2 C10 C9 -178.63(18) . . . . ?
C12 C13 C14 C15 179.72(16) . . . . ?
C13 N4 C16 N3 -0.1(3) . . . . ?
C13 C14 C15 N3 -1.0(3) . . . . ?
C15 N3 C16 N4 0.6(4) . . . . ?
C16 N3 C15 C14 0.0(3) . . . . ?
C16 N4 C13 C12 -179.20(17) . . . . ?
C16 N4 C13 C14 -1.0(3) . . . . ?
N21 C25 C26 C27 179.60(18) . . . . ?
N21 C25 C30 N22 0.71(19) . . . . ?
N21 C25 C30 C29 -179.29(16) . . . . ?
N21 C32 C33 N24 -170.98(16) . . . . ?
N21 C32 C33 C34 8.0(2) . . . . ?
N22 C32 C33 N24 8.5(3) . . . . ?
N22 C32 C33 C34 -172.52(16) . . . . ?
N24 C33 C34 C35 0.0(3) . . . . ?
C25 N21 C32 N22 0.19(19) . . . . ?
C25 N21 C32 C33 179.75(14) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C25 C30 N22 -179.22(16) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 N22 179.49(18) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C30 N22 C32 N21 0.25(19) . . . . ?
C30 N22 C32 C33 -179.28(16) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 N22 C30 C25 179.02(15) . . . . ?
C31 N22 C30 C29 -1.0(3) . . . . ?
C31 N22 C32 N21 -179.29(16) . . . . ?
C31 N22 C32 C33 1.2(3) . . . . ?
C32 N21 C25 C26 179.37(18) . . . . ?
C32 N21 C25 C30 -0.55(19) . . . . ?
C32 N22 C30 C25 -0.57(17) . . . . ?
C32 N22 C30 C29 179.44(19) . . . . ?
C32 C33 C34 C35 -178.90(17) . . . . ?
C33 N24 C36 N23 -1.2(3) . . . . ?
C33 C34 C35 N23 -0.9(3) . . . . ?
C35 N23 C36 N24 0.4(3) . . . . ?
C36 N23 C35 C34 0.7(3) . . . . ?
C36 N24 C33 C32 179.85(16) . . . . ?
C36 N24 C33 C34 0.9(3) . . . . ?

_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 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.777
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9597(9)
2 0.0403(9)

####################################################################### 
# 
# 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_4_NiL6ClO4
_database_code_depnum_ccdc_archive 'CCDC 2041619'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N12 Ni, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C38 H33 Cl2 N13 Ni O8'
_chemical_formula_weight         929.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H33 Cl2 N13 Ni O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.51580(10)
_cell_length_b                   22.5839(2)
_cell_length_c                   19.1174(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5810(10)
_cell_angle_gamma                90
_cell_volume                     4081.33(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20416
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      68.9230
_cell_measurement_theta_min      2.2720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0902
1 0 0 0.0902
0 3 -5 0.1100
0 -1 0 0.0878
0 1 0 0.1299
0 1 1 0.0997
0 0 -1 0.0982
0 -1 3 0.1044

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.18
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9993 -0.0002 -0.0022 -0.1543 -0.0264 0.0448
0.9993 0.0002 0.0022 0.1543 0.0264 -0.0448
0.0018 2.9941 -4.9954 -0.1630 -0.0474 -0.4206
-0.0002 -0.9990 0.0002 0.0191 -0.0570 0.0321
0.0002 0.9990 -0.0002 -0.0191 0.0570 -0.0321
0.0000 0.9996 0.9988 0.0021 0.1007 0.0328
0.0002 -0.0006 -0.9990 -0.0212 -0.0437 -0.0649
-0.0009 -0.9972 2.9971 0.0825 0.0741 0.2267

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.897
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -2.00   1.00    1.00    --  -38.13 125.00   0.00   84
  2  ω    -10.00  41.00   1.00    1.00    --  -38.13  38.00 120.00   51
  3  ω   -123.00 -80.00   1.00    1.00    --  -38.13 -84.00  48.00   43
  4  ω     11.00 105.00   1.00    1.00    --   38.13  57.00-120.00   94
  5  ω     32.00  58.00   1.00    1.00    --   38.13-125.00-180.00   26
  6  ω      1.00  49.00   1.00    1.00    --   38.13 -99.00 -30.00   48
  7  ω      3.00  71.00   1.00    1.00    --   38.13 -99.00-120.00   68
  8  ω     79.00 108.00   1.00    4.00    --  100.00-111.00 -60.00   29
  9  ω     81.00 151.00   1.00    4.00    --  100.00 178.00 120.00   70
 10  ω     24.00 112.00   1.00    4.00    --  100.00 -61.00 150.00   88
 11  ω     42.00 117.00   1.00    4.00    --  100.00 -77.00  90.00   75
 12  ω     85.00 112.00   1.00    4.00    --  100.00-111.00  90.00   27
 13  ω     21.00 121.00   1.00    4.00    --  100.00 -30.00 150.00  100
 14  ω     67.00 118.00   1.00    4.00    --  100.00  77.00 -90.00   51
 15  ω    101.00 178.00   1.00    4.00    --  100.00 111.00-180.00   77
 16  ω     88.00 113.00   1.00    4.00    --  100.00-111.00-180.00   25
 17  ω     91.00 178.00   1.00    4.00    --  100.00  77.00-120.00   87
 18  ω     58.00  83.00   1.00    4.00    --  100.00 178.00   0.00   25
 19  ω     99.00 142.00   1.00    4.00    --  100.00 178.00   0.00   43
 20  ω     88.00 113.00   1.00    4.00    --  100.00-111.00  30.00   25
 21  ω    100.00 144.00   1.00    4.00    --  100.00 111.00  60.00   44
 22  ω     37.00  64.00   1.00    4.00    --  100.00-111.00-180.00   27
 23  ω     97.00 149.00   1.00    4.00    --  100.00  45.00-120.00   52
 24  ω    144.00 169.00   1.00    4.00    --  100.00  77.00 -90.00   25
 25  ω     24.00  58.00   1.00    4.00    --  100.00 -94.00  90.00   34
 26  ω     12.00 175.00   1.00    4.00    --  100.00   0.00  60.00  163
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1544003000
_diffrn_orient_matrix_UB_12      -0.0191123000
_diffrn_orient_matrix_UB_13      0.0212247000
_diffrn_orient_matrix_UB_21      0.0263445000
_diffrn_orient_matrix_UB_22      0.0570868000
_diffrn_orient_matrix_UB_23      0.0437239000
_diffrn_orient_matrix_UB_31      -0.0449415000
_diffrn_orient_matrix_UB_32      -0.0320821000
_diffrn_orient_matrix_UB_33      0.0649507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7166
_reflns_number_total             7537
_reflns_odcompleteness_completeness 99.99
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         7537
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.067
_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)+(0.0715P)²+3.9109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2A-O5A \\sim Cl2B-O5B
 with sigma of 0.02
 Cl2B-O7B \\sim Cl2A-O7A
 with sigma of 0.02
 Cl2A-O8A \\sim Cl2B-O8B
 with sigma of 0.02
 Cl2B-O6B \\sim Cl2A-O6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim Cl2B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
4. Rigid body (RIGU) restrains
 Cl2A, O6A, O5A, O8A, O7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2B, O8B, O7B, O5B, O6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cl2B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(Cl2A)=Sof(O8A)=Sof(O7A)=Sof(O5A)=Sof(O6A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.41105(4) 0.31654(2) 0.68339(2) 0.02847(12) Uani 1 1 d . . . . .
N1 N 0.5147(2) 0.37064(8) 0.61915(10) 0.0313(4) Uani 1 1 d . . . . .
N2 N 0.5549(2) 0.39548(9) 0.51014(10) 0.0325(4) Uani 1 1 d . . . . .
N3 N 0.3455(2) 0.27993(8) 0.58157(10) 0.0327(4) Uani 1 1 d . . . . .
N4 N 0.3965(2) 0.28585(9) 0.46318(10) 0.0371(4) Uani 1 1 d . . . . .
N5 N 0.5570(2) 0.24854(8) 0.69766(10) 0.0320(4) Uani 1 1 d . . . . .
N6 N 0.6038(2) 0.15577(8) 0.73249(10) 0.0360(4) Uani 1 1 d . . . . .
N7 N 0.2985(2) 0.25320(8) 0.73434(10) 0.0316(4) Uani 1 1 d . . . . .
N8 N 0.3262(3) 0.16075(9) 0.79381(11) 0.0424(5) Uani 1 1 d . . . . .
N9 N 0.45949(19) 0.35876(8) 0.77966(10) 0.0304(4) Uani 1 1 d . . . . .
N10 N 0.3932(2) 0.42434(9) 0.85721(10) 0.0339(4) Uani 1 1 d . . . . .
N11 N 0.2531(2) 0.38308(8) 0.67881(10) 0.0314(4) Uani 1 1 d . . . . .
N12 N 0.1994(2) 0.47303(9) 0.73538(12) 0.0406(5) Uani 1 1 d . . . . .
C1 C 0.5953(2) 0.42149(10) 0.62305(12) 0.0317(5) Uani 1 1 d . . . . .
C2 C 0.6485(3) 0.45586(11) 0.68111(13) 0.0365(5) Uani 1 1 d . . . . .
H2 H 0.632500 0.445415 0.727677 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7252(3) 0.50556(12) 0.66757(14) 0.0417(6) Uani 1 1 d . . . . .
H3 H 0.761262 0.530289 0.705660 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7514(3) 0.52059(11) 0.59884(15) 0.0435(6) Uani 1 1 d . . . . .
H4 H 0.805794 0.554933 0.591884 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7008(3) 0.48707(11) 0.54153(14) 0.0400(5) Uani 1 1 d . . . . .
H5 H 0.718975 0.497255 0.495207 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6214(2) 0.43747(10) 0.55477(12) 0.0303(4) Uani 1 1 d . . . . .
C7 C 0.4920(2) 0.35652(10) 0.55125(11) 0.0289(4) Uani 1 1 d . . . . .
C8 C 0.5576(3) 0.39461(13) 0.43385(12) 0.0422(6) Uani 1 1 d . . . . .
H8A H 0.624935 0.364521 0.421671 0.063 Uiso 1 1 calc R U . . .
H8B H 0.586744 0.433545 0.418054 0.063 Uiso 1 1 calc R U . . .
H8C H 0.463031 0.385174 0.410687 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4065(2) 0.30480(10) 0.52904(12) 0.0312(5) Uani 1 1 d . . . . .
C10 C 0.3193(3) 0.23697(11) 0.44867(14) 0.0426(6) Uani 1 1 d . . . . .
H10 H 0.309242 0.222059 0.401897 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2536(3) 0.20730(12) 0.49935(14) 0.0453(6) Uani 1 1 d . . . . .
H11 H 0.199886 0.172377 0.488443 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2697(3) 0.23070(11) 0.56617(13) 0.0384(5) Uani 1 1 d . . . . .
H12 H 0.226033 0.211518 0.602265 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6849(2) 0.23237(10) 0.67541(12) 0.0330(5) Uani 1 1 d . . . . .
C14 C 0.7763(2) 0.26294(12) 0.63610(13) 0.0386(5) Uani 1 1 d . . . . .
H14 H 0.758858 0.302907 0.622223 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8928(3) 0.23270(13) 0.61823(15) 0.0447(6) Uani 1 1 d . . . . .
H15 H 0.956111 0.252099 0.590766 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9206(3) 0.17354(13) 0.63977(15) 0.0467(6) Uani 1 1 d . . . . .
H16 H 1.001859 0.154126 0.626269 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8330(3) 0.14344(12) 0.67973(14) 0.0434(6) Uani 1 1 d . . . . .
H17 H 0.852518 0.103930 0.694901 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7142(3) 0.17371(11) 0.69690(12) 0.0354(5) Uani 1 1 d . . . . .
C19 C 0.5114(3) 0.20163(10) 0.73029(11) 0.0324(5) Uani 1 1 d . . . . .
C20 C 0.5911(4) 0.09560(11) 0.75997(14) 0.0487(7) Uani 1 1 d . . . . .
H20A H 0.667603 0.088402 0.797846 0.073 Uiso 1 1 calc R U . . .
H20B H 0.597447 0.066881 0.722026 0.073 Uiso 1 1 calc R U . . .
H20C H 0.499639 0.091305 0.778382 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3717(3) 0.20402(10) 0.75542(11) 0.0326(5) Uani 1 1 d . . . . .
C22 C 0.1955(3) 0.16723(12) 0.81179(15) 0.0479(6) Uani 1 1 d . . . . .
H22 H 0.158886 0.137058 0.839216 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1112(3) 0.21542(12) 0.79262(13) 0.0429(6) Uani 1 1 d . . . . .
H23 H 0.018247 0.218690 0.805753 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1679(3) 0.25863(11) 0.75353(12) 0.0352(5) Uani 1 1 d . . . . .
H24 H 0.113576 0.292887 0.739914 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5381(2) 0.34847(10) 0.84424(12) 0.0336(5) Uani 1 1 d . . . . .
C26 C 0.6401(3) 0.30532(12) 0.86521(14) 0.0426(6) Uani 1 1 d . . . . .
H26 H 0.671994 0.278156 0.832534 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6920(3) 0.30417(14) 0.93585(16) 0.0556(7) Uani 1 1 d . . . . .
H27 H 0.760590 0.275264 0.952114 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6458(3) 0.34474(15) 0.98416(16) 0.0569(8) Uani 1 1 d . . . . .
H28 H 0.682602 0.341788 1.032365 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5493(3) 0.38839(13) 0.96405(14) 0.0478(6) Uani 1 1 d . . . . .
H29 H 0.520590 0.416448 0.996602 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4960(3) 0.38918(11) 0.89307(13) 0.0362(5) Uani 1 1 d . . . . .
C31 C 0.3746(2) 0.40365(9) 0.79029(12) 0.0299(4) Uani 1 1 d . . . . .
C32 C 0.3226(3) 0.47326(12) 0.88972(14) 0.0436(6) Uani 1 1 d . . . . .
H32A H 0.386149 0.507519 0.895212 0.065 Uiso 1 1 calc R U . . .
H32B H 0.298589 0.460887 0.936022 0.065 Uiso 1 1 calc R U . . .
H32C H 0.236039 0.484052 0.859639 0.065 Uiso 1 1 calc R U . . .
C33 C 0.2686(2) 0.42219(10) 0.73259(12) 0.0311(5) Uani 1 1 d . . . . .
C34 C 0.1048(3) 0.48496(12) 0.67988(16) 0.0503(7) Uani 1 1 d . . . . .
H34 H 0.052732 0.520852 0.679830 0.060 Uiso 1 1 calc R U . . .
C35 C 0.0795(3) 0.44786(13) 0.62303(16) 0.0516(7) Uani 1 1 d . . . . .
H35 H 0.011341 0.457274 0.584350 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1575(3) 0.39618(12) 0.62453(13) 0.0398(5) Uani 1 1 d . . . . .
H36 H 0.142590 0.369412 0.586060 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05917(7) 0.64203(3) 0.55015(3) 0.04608(17) Uani 1 1 d . . . . .
O1 O -0.0850(2) 0.65832(14) 0.53657(12) 0.0785(8) Uani 1 1 d . . . . .
O2 O 0.1248(3) 0.6655(2) 0.61280(17) 0.1298(17) Uani 1 1 d . . . . .
O3 O 0.1343(3) 0.65378(14) 0.49297(13) 0.0778(8) Uani 1 1 d . . . . .
O4 O 0.0656(4) 0.58032(15) 0.5579(3) 0.1345(17) Uani 1 1 d . . . . .
Cl2A Cl 0.2915(4) 0.06442(13) 0.61814(11) 0.0470(7) Uani 0.602(11) 1 d D U P A
1
O8A O 0.2048(9) 0.0917(4) 0.6602(3) 0.115(3) Uani 0.602(11) 1 d D . P A 1
O7A O 0.4131(9) 0.1053(3) 0.6168(4) 0.087(2) Uani 0.602(11) 1 d D . P A 1
O5A O 0.3467(6) 0.0121(2) 0.6541(3) 0.0711(15) Uani 0.602(11) 1 d D . P A 1
O6A O 0.2340(10) 0.0534(4) 0.5499(3) 0.096(3) Uani 0.602(11) 1 d D . P A 1
Cl2B Cl 0.2621(10) 0.0629(3) 0.6156(4) 0.101(3) Uani 0.398(11) 1 d D U P A 2
O5B O 0.3536(8) 0.0183(4) 0.6045(10) 0.115(4) Uani 0.398(11) 1 d D . P A 2
O6B O 0.1742(11) 0.0722(6) 0.5510(5) 0.083(3) Uani 0.398(11) 1 d D . P A 2
O7B O 0.3384(13) 0.1170(3) 0.6316(5) 0.078(3) Uani 0.398(11) 1 d D . P A 2
O8B O 0.1634(12) 0.0537(6) 0.6648(5) 0.104(3) Uani 0.398(11) 1 d D . P A 2
N13 N 0.0705(5) 0.36330(18) 0.8439(2) 0.1044(14) Uani 1 1 d . . . . .
C37 C 0.0045(4) 0.39217(16) 0.8738(2) 0.0722(10) Uani 1 1 d . . . . .
C38 C -0.0700(5) 0.4286(2) 0.9178(4) 0.122(2) Uani 1 1 d . . . . .
H38A H -0.057295 0.470279 0.905731 0.182 Uiso 1 1 calc R U . . .
H38B H -0.033202 0.421936 0.967140 0.182 Uiso 1 1 calc R U . . .
H38C H -0.170902 0.418651 0.910743 0.182 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0620(19) . ?
Ni1 N3 2.1408(19) . ?
Ni1 N5 2.0672(19) . ?
Ni1 N7 2.0931(19) . ?
Ni1 N9 2.0771(19) . ?
Ni1 N11 2.1199(19) . ?
N1 C1 1.378(3) . ?
N1 C7 1.330(3) . ?
N2 C6 1.380(3) . ?
N2 C7 1.363(3) . ?
N2 C8 1.462(3) . ?
N3 C9 1.339(3) . ?
N3 C12 1.340(3) . ?
N4 C9 1.323(3) . ?
N4 C10 1.337(3) . ?
N5 C13 1.384(3) . ?
N5 C19 1.327(3) . ?
N6 C18 1.376(3) . ?
N6 C19 1.356(3) . ?
N6 C20 1.467(3) . ?
N7 C21 1.348(3) . ?
N7 C24 1.341(3) . ?
N8 C21 1.324(3) . ?
N8 C22 1.336(4) . ?
N9 C25 1.388(3) . ?
N9 C31 1.326(3) . ?
N10 C30 1.380(3) . ?
N10 C31 1.354(3) . ?
N10 C32 1.467(3) . ?
N11 C33 1.351(3) . ?
N11 C36 1.333(3) . ?
N12 C33 1.328(3) . ?
N12 C34 1.338(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.404(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C7 C9 1.459(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 C18 1.406(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.414(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C19 C21 1.466(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(3) . ?
C25 C30 1.401(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(4) . ?
C31 C33 1.468(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.372(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(4) . ?
C36 H36 0.9500 . ?
Cl1 O1 1.415(2) . ?
Cl1 O2 1.391(3) . ?
Cl1 O3 1.399(2) . ?
Cl1 O4 1.402(3) . ?
Cl2A O8A 1.364(6) . ?
Cl2A O7A 1.482(6) . ?
Cl2A O5A 1.436(5) . ?
Cl2A O6A 1.378(5) . ?
Cl2B O5B 1.364(9) . ?
Cl2B O6B 1.426(10) . ?
Cl2B O7B 1.435(9) . ?
Cl2B O8B 1.418(10) . ?
N13 C37 1.108(5) . ?
C37 C38 1.422(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 78.27(7) . . ?
N1 Ni1 N5 99.14(8) . . ?
N1 Ni1 N7 170.87(8) . . ?
N1 Ni1 N9 100.54(7) . . ?
N1 Ni1 N11 86.60(7) . . ?
N5 Ni1 N3 87.38(7) . . ?
N5 Ni1 N7 78.62(8) . . ?
N5 Ni1 N9 98.43(7) . . ?
N5 Ni1 N11 173.84(8) . . ?
N7 Ni1 N3 92.75(7) . . ?
N7 Ni1 N11 96.06(7) . . ?
N9 Ni1 N3 174.19(7) . . ?
N9 Ni1 N7 88.56(7) . . ?
N9 Ni1 N11 78.20(7) . . ?
N11 Ni1 N3 96.03(7) . . ?
C1 N1 Ni1 139.71(16) . . ?
C7 N1 Ni1 113.83(15) . . ?
C7 N1 C1 106.24(19) . . ?
C6 N2 C8 124.5(2) . . ?
C7 N2 C6 106.73(18) . . ?
C7 N2 C8 128.7(2) . . ?
C9 N3 Ni1 114.45(15) . . ?
C9 N3 C12 116.8(2) . . ?
C12 N3 Ni1 127.87(16) . . ?
C9 N4 C10 116.3(2) . . ?
C13 N5 Ni1 139.17(16) . . ?
C19 N5 Ni1 113.87(15) . . ?
C19 N5 C13 106.24(19) . . ?
C18 N6 C20 123.3(2) . . ?
C19 N6 C18 106.77(19) . . ?
C19 N6 C20 129.7(2) . . ?
C21 N7 Ni1 115.33(15) . . ?
C24 N7 Ni1 127.18(16) . . ?
C24 N7 C21 117.2(2) . . ?
C21 N8 C22 115.8(2) . . ?
C25 N9 Ni1 138.91(16) . . ?
C31 N9 Ni1 114.17(15) . . ?
C31 N9 C25 105.49(19) . . ?
C30 N10 C32 123.8(2) . . ?
C31 N10 C30 106.19(19) . . ?
C31 N10 C32 130.1(2) . . ?
C33 N11 Ni1 114.65(15) . . ?
C36 N11 Ni1 127.38(17) . . ?
C36 N11 C33 116.9(2) . . ?
C33 N12 C34 115.7(2) . . ?
N1 C1 C2 130.8(2) . . ?
N1 C1 C6 108.7(2) . . ?
C2 C1 C6 120.5(2) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.6(2) . . ?
C6 C5 H5 121.7 . . ?
N2 C6 C1 106.31(19) . . ?
N2 C6 C5 131.4(2) . . ?
C5 C6 C1 122.3(2) . . ?
N1 C7 N2 112.0(2) . . ?
N1 C7 C9 119.9(2) . . ?
N2 C7 C9 128.1(2) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 113.12(19) . . ?
N4 C9 N3 126.0(2) . . ?
N4 C9 C7 120.8(2) . . ?
N4 C10 H10 118.8 . . ?
N4 C10 C11 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 H11 121.5 . . ?
N3 C12 C11 121.6(2) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N5 C13 C14 131.3(2) . . ?
N5 C13 C18 108.1(2) . . ?
C14 C13 C18 120.6(2) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.7(2) . . ?
C18 C17 H17 121.7 . . ?
N6 C18 C13 106.6(2) . . ?
N6 C18 C17 131.2(2) . . ?
C17 C18 C13 122.2(2) . . ?
N5 C19 N6 112.3(2) . . ?
N5 C19 C21 118.8(2) . . ?
N6 C19 C21 128.8(2) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 112.91(19) . . ?
N8 C21 N7 125.7(2) . . ?
N8 C21 C19 121.4(2) . . ?
N8 C22 H22 118.3 . . ?
N8 C22 C23 123.3(2) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 116.9(2) . . ?
C24 C23 H23 121.5 . . ?
N7 C24 C23 121.1(2) . . ?
N7 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N9 C25 C26 131.0(2) . . ?
N9 C25 C30 108.5(2) . . ?
C30 C25 C26 120.5(2) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 H26 121.6 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(3) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 122.0 . . ?
C28 C29 C30 116.1(3) . . ?
C30 C29 H29 122.0 . . ?
N10 C30 C25 106.7(2) . . ?
N10 C30 C29 130.5(2) . . ?
C29 C30 C25 122.7(2) . . ?
N9 C31 N10 113.1(2) . . ?
N9 C31 C33 118.7(2) . . ?
N10 C31 C33 128.0(2) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 113.03(19) . . ?
N12 C33 N11 125.8(2) . . ?
N12 C33 C31 121.2(2) . . ?
N12 C34 H34 118.4 . . ?
N12 C34 C35 123.1(2) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 H35 121.5 . . ?
C34 C35 C36 117.0(2) . . ?
C36 C35 H35 121.5 . . ?
N11 C36 C35 121.4(2) . . ?
N11 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O2 Cl1 O1 112.91(17) . . ?
O2 Cl1 O3 112.4(2) . . ?
O2 Cl1 O4 106.1(3) . . ?
O3 Cl1 O1 112.28(15) . . ?
O3 Cl1 O4 104.6(2) . . ?
O4 Cl1 O1 107.9(2) . . ?
O8A Cl2A O7A 104.8(5) . . ?
O8A Cl2A O5A 107.6(4) . . ?
O8A Cl2A O6A 116.0(6) . . ?
O5A Cl2A O7A 106.1(4) . . ?
O6A Cl2A O7A 108.8(5) . . ?
O6A Cl2A O5A 112.8(5) . . ?
O5B Cl2B O6B 107.2(9) . . ?
O5B Cl2B O7B 110.2(7) . . ?
O5B Cl2B O8B 118.5(9) . . ?
O6B Cl2B O7B 106.9(9) . . ?
O8B Cl2B O6B 103.2(9) . . ?
O8B Cl2B O7B 110.0(8) . . ?
N13 C37 C38 174.4(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 5.6(4) . . . . ?
Ni1 N1 C1 C6 -174.19(17) . . . . ?
Ni1 N1 C7 N2 176.10(14) . . . . ?
Ni1 N1 C7 C9 -3.1(3) . . . . ?
Ni1 N3 C9 N4 171.70(18) . . . . ?
Ni1 N3 C9 C7 -7.0(2) . . . . ?
Ni1 N3 C12 C11 -169.76(19) . . . . ?
Ni1 N5 C13 C14 7.8(4) . . . . ?
Ni1 N5 C13 C18 -169.62(18) . . . . ?
Ni1 N5 C19 N6 173.80(15) . . . . ?
Ni1 N5 C19 C21 -3.3(3) . . . . ?
Ni1 N7 C21 N8 173.76(19) . . . . ?
Ni1 N7 C21 C19 -7.3(2) . . . . ?
Ni1 N7 C24 C23 -173.91(18) . . . . ?
Ni1 N9 C25 C26 12.6(4) . . . . ?
Ni1 N9 C25 C30 -164.76(18) . . . . ?
Ni1 N9 C31 N10 169.96(14) . . . . ?
Ni1 N9 C31 C33 -6.0(3) . . . . ?
Ni1 N11 C33 N12 167.56(19) . . . . ?
Ni1 N11 C33 C31 -11.6(2) . . . . ?
Ni1 N11 C36 C35 -166.6(2) . . . . ?
N1 C1 C2 C3 -179.1(2) . . . . ?
N1 C1 C6 N2 0.2(2) . . . . ?
N1 C1 C6 C5 -179.8(2) . . . . ?
N1 C7 C9 N3 6.9(3) . . . . ?
N1 C7 C9 N4 -171.8(2) . . . . ?
N2 C7 C9 N3 -172.2(2) . . . . ?
N2 C7 C9 N4 9.1(3) . . . . ?
N4 C10 C11 C12 0.7(4) . . . . ?
N5 C13 C14 C15 -175.6(2) . . . . ?
N5 C13 C18 N6 -0.6(2) . . . . ?
N5 C13 C18 C17 177.1(2) . . . . ?
N5 C19 C21 N7 7.1(3) . . . . ?
N5 C19 C21 N8 -173.8(2) . . . . ?
N6 C19 C21 N7 -169.5(2) . . . . ?
N6 C19 C21 N8 9.6(4) . . . . ?
N8 C22 C23 C24 -0.7(4) . . . . ?
N9 C25 C26 C27 -175.1(3) . . . . ?
N9 C25 C30 N10 -0.7(3) . . . . ?
N9 C25 C30 C29 176.3(2) . . . . ?
N9 C31 C33 N11 11.9(3) . . . . ?
N9 C31 C33 N12 -167.3(2) . . . . ?
N10 C31 C33 N11 -163.3(2) . . . . ?
N10 C31 C33 N12 17.4(4) . . . . ?
N12 C34 C35 C36 -0.3(5) . . . . ?
C1 N1 C7 N2 0.5(2) . . . . ?
C1 N1 C7 C9 -178.75(19) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C1 C6 N2 -179.6(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 N2 179.2(2) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C6 N2 C7 N1 -0.4(2) . . . . ?
C6 N2 C7 C9 178.8(2) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C7 N1 C1 C2 179.3(2) . . . . ?
C7 N1 C1 C6 -0.4(2) . . . . ?
C7 N2 C6 C1 0.1(2) . . . . ?
C7 N2 C6 C5 -179.9(2) . . . . ?
C8 N2 C6 C1 -178.7(2) . . . . ?
C8 N2 C6 C5 1.2(4) . . . . ?
C8 N2 C7 N1 178.4(2) . . . . ?
C8 N2 C7 C9 -2.4(4) . . . . ?
C9 N3 C12 C11 -0.9(3) . . . . ?
C9 N4 C10 C11 -0.3(4) . . . . ?
C10 N4 C9 N3 -0.7(3) . . . . ?
C10 N4 C9 C7 177.9(2) . . . . ?
C10 C11 C12 N3 0.0(4) . . . . ?
C12 N3 C9 N4 1.3(3) . . . . ?
C12 N3 C9 C7 -177.36(19) . . . . ?
C13 N5 C19 N6 1.6(3) . . . . ?
C13 N5 C19 C21 -175.57(19) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C13 C18 N6 -178.4(2) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 N6 176.4(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C18 N6 C19 N5 -2.0(3) . . . . ?
C18 N6 C19 C21 174.8(2) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
C19 N5 C13 C14 176.9(2) . . . . ?
C19 N5 C13 C18 -0.5(2) . . . . ?
C19 N6 C18 C13 1.5(2) . . . . ?
C19 N6 C18 C17 -175.9(2) . . . . ?
C20 N6 C18 C13 176.4(2) . . . . ?
C20 N6 C18 C17 -1.0(4) . . . . ?
C20 N6 C19 N5 -176.4(2) . . . . ?
C20 N6 C19 C21 0.4(4) . . . . ?
C21 N7 C24 C23 -0.5(3) . . . . ?
C21 N8 C22 C23 -0.2(4) . . . . ?
C22 N8 C21 N7 0.8(4) . . . . ?
C22 N8 C21 C19 -178.1(2) . . . . ?
C22 C23 C24 N7 1.0(4) . . . . ?
C24 N7 C21 N8 -0.4(3) . . . . ?
C24 N7 C21 C19 178.55(19) . . . . ?
C25 N9 C31 N10 0.9(3) . . . . ?
C25 N9 C31 C33 -175.02(19) . . . . ?
C25 C26 C27 C28 -0.6(5) . . . . ?
C26 C25 C30 N10 -178.5(2) . . . . ?
C26 C25 C30 C29 -1.5(4) . . . . ?
C26 C27 C28 C29 -1.4(5) . . . . ?
C27 C28 C29 C30 2.0(5) . . . . ?
C28 C29 C30 N10 175.7(3) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C30 N10 C31 N9 -1.4(3) . . . . ?
C30 N10 C31 C33 174.1(2) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
C31 N9 C25 C26 177.3(3) . . . . ?
C31 N9 C25 C30 -0.1(2) . . . . ?
C31 N10 C30 C25 1.2(2) . . . . ?
C31 N10 C30 C29 -175.4(3) . . . . ?
C32 N10 C30 C25 -179.2(2) . . . . ?
C32 N10 C30 C29 4.1(4) . . . . ?
C32 N10 C31 N9 179.1(2) . . . . ?
C32 N10 C31 C33 -5.4(4) . . . . ?
C33 N11 C36 C35 1.0(4) . . . . ?
C33 N12 C34 C35 -0.2(4) . . . . ?
C34 N12 C33 N11 1.2(4) . . . . ?
C34 N12 C33 C31 -179.6(2) . . . . ?
C34 C35 C36 N11 -0.1(4) . . . . ?
C36 N11 C33 N12 -1.6(3) . . . . ?
C36 N11 C33 C31 179.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.876
####################################################################### 
# 
# 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_6_FeL6_100K
_database_code_depnum_ccdc_archive 'CCDC 2041621'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe N12, 2(Cl O4)'
_chemical_formula_sum            'C36 H30 Cl2 Fe N12 O8'
_chemical_formula_weight         885.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Cl2 Fe N12 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.8236(2)
_cell_length_b                   14.3119(2)
_cell_length_c                   16.9607(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4286(13)
_cell_angle_gamma                90
_cell_volume                     3587.54(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      68.0030
_cell_measurement_theta_min      2.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0509
0 1 0 0.0259
1 0 0 0.0703
-1 0 -2 0.0840
-1 0 0 0.1285
-1 0 3 0.0933

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.077
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0007 -0.9996 -0.0000 0.0875 0.0584 -0.0228
0.0007 0.9996 0.0000 -0.0875 -0.0584 0.0228
0.9995 -0.0005 -0.0000 0.0513 -0.0469 0.0776
-0.9996 0.0020 -1.9986 -0.1144 0.1820 0.0268
-0.9995 0.0005 0.0000 -0.0513 0.0469 -0.0776
-0.9992 -0.0016 2.9980 0.0434 -0.1557 -0.2341

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16165
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.807
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  40.00   1.00    1.50    --  -38.13  38.00-150.00  108
  2  ω     40.00  67.00   1.00    1.50    --   38.13 -99.00-180.00   27
  3  ω    -37.00  74.00   1.00    1.50    --   38.13 -77.00   0.00  111
  4  ω    102.00 138.00   1.00    6.00    --  100.00 -30.00 -60.00   36
  5  ω    153.00 178.00   1.00    6.00    --  100.00 111.00 -60.00   25
  6  ω     83.00 178.00   1.00    6.00    --  100.00  77.00  90.00   95
  7  ω     66.00 150.00   1.00    6.00    --  100.00  30.00 -90.00   84
  8  ω     97.00 146.00   1.00    6.00    --  100.00 178.00-150.00   49
  9  ω    103.00 178.00   1.00    6.00    --  100.00 111.00 -30.00   75
 10  ω    107.00 141.00   1.00    6.00    --  100.00 111.00 -60.00   34
 11  ω     99.00 150.00   1.00    6.00    --  100.00 178.00 120.00   51
 12  ω     99.00 132.00   1.00    6.00    --  100.00 178.00  90.00   33
 13  ω     95.00 136.00   1.00    6.00    --  100.00 -77.00 -30.00   41
 14  ω     19.00  84.00   1.00    6.00    --  100.00 -30.00 -60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0512977000
_diffrn_orient_matrix_UB_12      -0.0875816000
_diffrn_orient_matrix_UB_13      0.0315186000
_diffrn_orient_matrix_UB_21      -0.0469952000
_diffrn_orient_matrix_UB_22      -0.0584146000
_diffrn_orient_matrix_UB_23      -0.0676183000
_diffrn_orient_matrix_UB_31      0.0776062000
_diffrn_orient_matrix_UB_32      0.0227896000
_diffrn_orient_matrix_UB_33      -0.0522161000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6023
_reflns_number_total             6553
_reflns_odcompleteness_completeness 99.93
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.035
_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)+(0.0544P)²+3.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O1 \\sim Cl1A-O1A
 with sigma of 0.02
 Cl1-O2 \\sim Cl1A-O2A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1A-O3A
 with sigma of 0.02
 O2-O4 \\sim O2A-O4A
 with sigma of 0.04
 Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
 O1-O4 \\sim O1A-O4A
 with sigma of 0.04
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 O1A, O3A, Cl1A, O2A, O4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3A, Cl1A, O1A, O2A, O4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O3A)=Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O4A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.74755(2) 0.49688(2) 0.29945(2) 0.01845(10) Uani 1 1 d . . . . .
N1 N 0.64272(12) 0.47856(14) 0.22088(11) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.53988(13) 0.54343(15) 0.13409(11) 0.0284(4) Uani 1 1 d . . . . .
N3 N 0.74076(12) 0.62526(14) 0.25077(10) 0.0230(4) Uani 1 1 d . . . . .
N4 N 0.64505(14) 0.72175(14) 0.16508(11) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.84245(12) 0.53953(13) 0.38026(10) 0.0201(4) Uani 1 1 d . . . . .
N6 N 0.87472(12) 0.60942(13) 0.49721(10) 0.0232(4) Uani 1 1 d . . . . .
N7 N 0.66893(12) 0.54164(13) 0.38135(10) 0.0206(4) Uani 1 1 d . . . . .
N8 N 0.67432(13) 0.61482(14) 0.50876(11) 0.0257(4) Uani 1 1 d . . . . .
N9 N 0.75862(11) 0.36777(13) 0.34370(10) 0.0203(4) Uani 1 1 d . . . . .
N10 N 0.83913(12) 0.23504(13) 0.35058(10) 0.0213(4) Uani 1 1 d . . . . .
N11 N 0.83282(12) 0.44368(13) 0.22694(10) 0.0216(4) Uani 1 1 d . . . . .
N12 N 0.92776(13) 0.31070(14) 0.20923(12) 0.0273(4) Uani 1 1 d . . . . .
C1 C 0.57786(15) 0.41185(17) 0.19880(13) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.56936(16) 0.31917(17) 0.22286(14) 0.0287(5) Uani 1 1 d . . . . .
H2 H 0.613131 0.290495 0.258942 0.034 Uiso 1 1 calc R U . . .
C3 C 0.49386(17) 0.27128(19) 0.19142(15) 0.0342(6) Uani 1 1 d . . . . .
H3 H 0.486159 0.207816 0.205879 0.041 Uiso 1 1 calc R U . . .
C4 C 0.42806(17) 0.3136(2) 0.13867(16) 0.0379(6) Uani 1 1 d . . . . .
H4 H 0.376913 0.278046 0.119331 0.046 Uiso 1 1 calc R U . . .
C5 C 0.43555(16) 0.4044(2) 0.11438(15) 0.0348(6) Uani 1 1 d . . . . .
H5 H 0.390916 0.432855 0.079013 0.042 Uiso 1 1 calc R U . . .
C6 C 0.51295(15) 0.45295(18) 0.14474(13) 0.0271(5) Uani 1 1 d . . . . .
C7 C 0.61758(15) 0.55603(16) 0.18126(12) 0.0229(5) Uani 1 1 d . . . . .
C8 C 0.48829(18) 0.6134(2) 0.08566(16) 0.0386(6) Uani 1 1 d . . . . .
H8A H 0.448171 0.647676 0.118731 0.058 Uiso 1 1 calc R U . . .
H8B H 0.452073 0.581942 0.042740 0.058 Uiso 1 1 calc R U . . .
H8C H 0.530255 0.657167 0.063257 0.058 Uiso 1 1 calc R U . . .
C9 C 0.66947(15) 0.64043(17) 0.19737(13) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.69415(17) 0.79641(17) 0.18926(14) 0.0299(5) Uani 1 1 d . . . . .
H10 H 0.677593 0.856254 0.168687 0.036 Uiso 1 1 calc R U . . .
C11 C 0.76899(17) 0.78841(18) 0.24391(14) 0.0298(5) Uani 1 1 d . . . . .
H11 H 0.803648 0.841623 0.260704 0.036 Uiso 1 1 calc R U . . .
C12 C 0.79085(15) 0.70077(16) 0.27264(13) 0.0252(5) Uani 1 1 d . . . . .
H12 H 0.842564 0.693303 0.308800 0.030 Uiso 1 1 calc R U . . .
C13 C 0.93499(14) 0.55659(15) 0.38918(13) 0.0214(4) Uani 1 1 d . . . . .
C14 C 1.00323(15) 0.53977(17) 0.33809(13) 0.0252(5) Uani 1 1 d . . . . .
H14 H 0.990775 0.508971 0.288837 0.030 Uiso 1 1 calc R U . . .
C15 C 1.08929(15) 0.56998(18) 0.36258(14) 0.0301(5) Uani 1 1 d . . . . .
H15 H 1.136904 0.560005 0.329114 0.036 Uiso 1 1 calc R U . . .
C16 C 1.10852(16) 0.61495(19) 0.43536(15) 0.0314(5) Uani 1 1 d . . . . .
H16 H 1.168719 0.634838 0.449627 0.038 Uiso 1 1 calc R U . . .
C17 C 1.04271(16) 0.63118(17) 0.48686(14) 0.0285(5) Uani 1 1 d . . . . .
H17 H 1.056045 0.661087 0.536398 0.034 Uiso 1 1 calc R U . . .
C18 C 0.95509(15) 0.60118(16) 0.46217(13) 0.0237(5) Uani 1 1 d . . . . .
C19 C 0.81012(14) 0.57387(15) 0.44530(12) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.86254(16) 0.65032(18) 0.57514(13) 0.0296(5) Uani 1 1 d . . . . .
H20A H 0.825241 0.706730 0.568564 0.044 Uiso 1 1 calc R U . . .
H20B H 0.921729 0.666577 0.601260 0.044 Uiso 1 1 calc R U . . .
H20C H 0.832508 0.604921 0.607556 0.044 Uiso 1 1 calc R U . . .
C21 C 0.71244(14) 0.57716(15) 0.44803(13) 0.0215(4) Uani 1 1 d . . . . .
C22 C 0.58377(16) 0.61720(17) 0.50325(14) 0.0281(5) Uani 1 1 d . . . . .
H22 H 0.553741 0.643983 0.545288 0.034 Uiso 1 1 calc R U . . .
C23 C 0.53264(15) 0.58209(16) 0.43864(13) 0.0248(5) Uani 1 1 d . . . . .
H23 H 0.468411 0.583773 0.435915 0.030 Uiso 1 1 calc R U . . .
C24 C 0.57810(14) 0.54423(16) 0.37777(13) 0.0223(4) Uani 1 1 d . . . . .
H24 H 0.544344 0.519612 0.332585 0.027 Uiso 1 1 calc R U . . .
C25 C 0.73043(14) 0.31442(16) 0.40595(12) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.66666(14) 0.33102(16) 0.46125(13) 0.0234(4) Uani 1 1 d . . . . .
H26 H 0.631177 0.386359 0.459284 0.028 Uiso 1 1 calc R U . . .
C27 C 0.65729(15) 0.26407(17) 0.51863(13) 0.0257(5) Uani 1 1 d . . . . .
H27 H 0.615447 0.274448 0.557418 0.031 Uiso 1 1 calc R U . . .
C28 C 0.70811(15) 0.18075(17) 0.52126(13) 0.0264(5) Uani 1 1 d . . . . .
H28 H 0.699340 0.136248 0.561510 0.032 Uiso 1 1 calc R U . . .
C29 C 0.77019(15) 0.16224(16) 0.46691(13) 0.0246(5) Uani 1 1 d . . . . .
H29 H 0.803918 0.105751 0.468043 0.030 Uiso 1 1 calc R U . . .
C30 C 0.78076(14) 0.23115(16) 0.41006(13) 0.0218(4) Uani 1 1 d . . . . .
C31 C 0.82291(13) 0.31718(15) 0.31294(12) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.90368(15) 0.16000(16) 0.33548(14) 0.0263(5) Uani 1 1 d . . . . .
H32A H 0.932947 0.173916 0.286954 0.039 Uiso 1 1 calc R U . . .
H32B H 0.871322 0.100413 0.329405 0.039 Uiso 1 1 calc R U . . .
H32C H 0.949692 0.155784 0.380040 0.039 Uiso 1 1 calc R U . . .
C33 C 0.86501(14) 0.35705(16) 0.24579(12) 0.0224(4) Uani 1 1 d . . . . .
C34 C 0.95915(16) 0.35372(18) 0.14659(14) 0.0298(5) Uani 1 1 d . . . . .
H34 H 1.004142 0.323305 0.118940 0.036 Uiso 1 1 calc R U . . .
C35 C 0.92872(16) 0.44022(18) 0.12078(14) 0.0285(5) Uani 1 1 d . . . . .
H35 H 0.950845 0.468697 0.075498 0.034 Uiso 1 1 calc R U . . .
C36 C 0.86486(15) 0.48414(17) 0.16310(13) 0.0250(5) Uani 1 1 d . . . . .
H36 H 0.843145 0.544086 0.146795 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32140(17) 0.5703(2) 0.28466(17) 0.0264(5) Uani 0.848(3) 1 d D . P A 1
O1 O 0.33220(16) 0.53002(16) 0.36265(13) 0.0390(6) Uani 0.848(3) 1 d D . P A 1
O2 O 0.40831(14) 0.58046(18) 0.25435(14) 0.0417(6) Uani 0.848(3) 1 d D . P A 1
O3 O 0.26373(18) 0.51021(18) 0.23443(16) 0.0370(6) Uani 0.848(3) 1 d D U P A 1
O4 O 0.27934(13) 0.66080(14) 0.29051(13) 0.0317(5) Uani 0.848(3) 1 d D . P A 1
O3A O 0.2451(10) 0.4959(11) 0.2632(10) 0.0358(12) Uani 0.152(3) 1 d D U P A 2
Cl1A Cl 0.3210(10) 0.5568(11) 0.2777(9) 0.027(3) Uani 0.152(3) 1 d D . P A 2
O1A O 0.3111(10) 0.6148(11) 0.3458(8) 0.058(4) Uani 0.152(3) 1 d D . P A 2
O2A O 0.3985(8) 0.4942(9) 0.3023(9) 0.052(3) Uani 0.152(3) 1 d D . P A 2
O4A O 0.3472(9) 0.6051(9) 0.2097(7) 0.044(3) Uani 0.152(3) 1 d D . P A 2
Cl2 Cl 0.83427(4) 0.87973(4) 0.47416(3) 0.02995(14) Uani 1 1 d . . . . .
O5 O 0.80968(16) 0.79694(14) 0.42983(12) 0.0492(5) Uani 1 1 d . . . . .
O6 O 0.85860(15) 0.95186(15) 0.42134(14) 0.0515(5) Uani 1 1 d . . . . .
O7 O 0.75956(14) 0.91087(19) 0.51645(12) 0.0533(6) Uani 1 1 d . . . . .
O8 O 0.91039(14) 0.86027(14) 0.52825(13) 0.0492(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9848(18) . ?
Fe1 N3 2.014(2) . ?
Fe1 N5 1.9831(18) . ?
Fe1 N7 1.9870(18) . ?
Fe1 N9 1.9964(19) . ?
Fe1 N11 1.9823(18) . ?
N1 C1 1.386(3) . ?
N1 C7 1.335(3) . ?
N2 C6 1.371(3) . ?
N2 C7 1.363(3) . ?
N2 C8 1.472(3) . ?
N3 C9 1.355(3) . ?
N3 C12 1.347(3) . ?
N4 C9 1.325(3) . ?
N4 C10 1.339(3) . ?
N5 C13 1.390(3) . ?
N5 C19 1.330(3) . ?
N6 C18 1.377(3) . ?
N6 C19 1.349(3) . ?
N6 C20 1.469(3) . ?
N7 C21 1.357(3) . ?
N7 C24 1.344(3) . ?
N8 C21 1.327(3) . ?
N8 C22 1.339(3) . ?
N9 C25 1.393(3) . ?
N9 C31 1.335(3) . ?
N10 C30 1.380(3) . ?
N10 C31 1.350(3) . ?
N10 C32 1.474(3) . ?
N11 C33 1.358(3) . ?
N11 C36 1.346(3) . ?
N12 C33 1.334(3) . ?
N12 C34 1.342(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.406(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(3) . ?
C7 C9 1.447(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 C18 1.404(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(3) . ?
C19 C21 1.453(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(3) . ?
C25 C30 1.405(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C31 C33 1.457(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
Cl1 O1 1.441(3) . ?
Cl1 O2 1.431(3) . ?
Cl1 O3 1.444(3) . ?
Cl1 O4 1.444(4) . ?
O3A Cl1A 1.430(15) . ?
Cl1A O1A 1.439(15) . ?
Cl1A O2A 1.491(16) . ?
Cl1A O4A 1.423(15) . ?
Cl2 O5 1.435(2) . ?
Cl2 O6 1.431(2) . ?
Cl2 O7 1.436(2) . ?
Cl2 O8 1.426(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 80.41(8) . . ?
N1 Fe1 N7 92.34(7) . . ?
N1 Fe1 N9 99.64(8) . . ?
N5 Fe1 N1 168.97(8) . . ?
N5 Fe1 N3 90.73(7) . . ?
N5 Fe1 N7 80.83(7) . . ?
N5 Fe1 N9 89.53(7) . . ?
N7 Fe1 N3 88.79(7) . . ?
N7 Fe1 N9 94.09(7) . . ?
N9 Fe1 N3 177.11(7) . . ?
N11 Fe1 N1 92.08(7) . . ?
N11 Fe1 N3 96.32(7) . . ?
N11 Fe1 N5 95.44(7) . . ?
N11 Fe1 N7 173.73(7) . . ?
N11 Fe1 N9 80.79(7) . . ?
C1 N1 Fe1 139.76(16) . . ?
C7 N1 Fe1 113.71(15) . . ?
C7 N1 C1 105.98(19) . . ?
C6 N2 C8 124.9(2) . . ?
C7 N2 C6 106.80(19) . . ?
C7 N2 C8 128.1(2) . . ?
C9 N3 Fe1 115.59(15) . . ?
C12 N3 Fe1 127.60(15) . . ?
C12 N3 C9 116.1(2) . . ?
C9 N4 C10 116.7(2) . . ?
C13 N5 Fe1 140.42(15) . . ?
C19 N5 Fe1 113.89(14) . . ?
C19 N5 C13 105.11(18) . . ?
C18 N6 C20 126.37(19) . . ?
C19 N6 C18 106.27(18) . . ?
C19 N6 C20 127.36(19) . . ?
C21 N7 Fe1 115.90(14) . . ?
C24 N7 Fe1 128.11(15) . . ?
C24 N7 C21 115.95(18) . . ?
C21 N8 C22 116.2(2) . . ?
C25 N9 Fe1 140.49(15) . . ?
C31 N9 Fe1 113.30(14) . . ?
C31 N9 C25 105.31(18) . . ?
C30 N10 C32 123.35(19) . . ?
C31 N10 C30 106.37(17) . . ?
C31 N10 C32 130.28(18) . . ?
C33 N11 Fe1 115.71(14) . . ?
C36 N11 Fe1 127.97(16) . . ?
C36 N11 C33 116.27(19) . . ?
C33 N12 C34 115.9(2) . . ?
N1 C1 C2 130.7(2) . . ?
N1 C1 C6 108.3(2) . . ?
C2 C1 C6 121.0(2) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.2(2) . . ?
C6 C5 H5 121.9 . . ?
N2 C6 C1 106.8(2) . . ?
N2 C6 C5 131.1(2) . . ?
C5 C6 C1 122.0(2) . . ?
N1 C7 N2 112.1(2) . . ?
N1 C7 C9 118.35(19) . . ?
N2 C7 C9 129.4(2) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 111.6(2) . . ?
N4 C9 N3 126.2(2) . . ?
N4 C9 C7 122.1(2) . . ?
N4 C10 H10 119.2 . . ?
N4 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 H11 121.2 . . ?
N3 C12 C11 121.6(2) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N5 C13 C14 131.0(2) . . ?
N5 C13 C18 108.43(19) . . ?
C14 C13 C18 120.6(2) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117.0(2) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 121.8 . . ?
C16 C17 C18 116.4(2) . . ?
C18 C17 H17 121.8 . . ?
N6 C18 C13 106.72(19) . . ?
N6 C18 C17 131.1(2) . . ?
C17 C18 C13 122.1(2) . . ?
N5 C19 N6 113.41(19) . . ?
N5 C19 C21 117.53(19) . . ?
N6 C19 C21 128.7(2) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 111.84(18) . . ?
N8 C21 N7 126.6(2) . . ?
N8 C21 C19 121.5(2) . . ?
N8 C22 H22 118.9 . . ?
N8 C22 C23 122.2(2) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.8(2) . . ?
C24 C23 H23 121.1 . . ?
N7 C24 C23 121.3(2) . . ?
N7 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N9 C25 C26 132.2(2) . . ?
N9 C25 C30 108.26(18) . . ?
C26 C25 C30 119.6(2) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 H26 121.2 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(2) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.9 . . ?
C28 C29 C30 116.3(2) . . ?
C30 C29 H29 121.9 . . ?
N10 C30 C25 106.86(19) . . ?
N10 C30 C29 130.0(2) . . ?
C29 C30 C25 123.1(2) . . ?
N9 C31 N10 113.20(19) . . ?
N9 C31 C33 117.07(19) . . ?
N10 C31 C33 129.73(19) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 112.20(19) . . ?
N12 C33 N11 126.1(2) . . ?
N12 C33 C31 121.7(2) . . ?
N12 C34 H34 118.7 . . ?
N12 C34 C35 122.6(2) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 121.2 . . ?
C34 C35 C36 117.7(2) . . ?
C36 C35 H35 121.2 . . ?
N11 C36 C35 121.3(2) . . ?
N11 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O1 Cl1 O3 108.8(2) . . ?
O1 Cl1 O4 108.3(2) . . ?
O2 Cl1 O1 109.3(2) . . ?
O2 Cl1 O3 110.9(3) . . ?
O2 Cl1 O4 109.9(2) . . ?
O4 Cl1 O3 109.6(2) . . ?
O3A Cl1A O1A 111.1(13) . . ?
O3A Cl1A O2A 105.1(13) . . ?
O1A Cl1A O2A 104.2(13) . . ?
O4A Cl1A O3A 114.7(13) . . ?
O4A Cl1A O1A 115.0(13) . . ?
O4A Cl1A O2A 105.5(12) . . ?
O5 Cl2 O7 110.08(14) . . ?
O6 Cl2 O5 109.49(14) . . ?
O6 Cl2 O7 109.28(14) . . ?
O8 Cl2 O5 109.41(12) . . ?
O8 Cl2 O6 108.57(14) . . ?
O8 Cl2 O7 109.98(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -8.4(4) . . . . ?
Fe1 N1 C1 C6 170.03(18) . . . . ?
Fe1 N1 C7 N2 -173.47(14) . . . . ?
Fe1 N1 C7 C9 2.1(2) . . . . ?
Fe1 N3 C9 N4 171.38(17) . . . . ?
Fe1 N3 C9 C7 -5.6(2) . . . . ?
Fe1 N3 C12 C11 -168.24(17) . . . . ?
Fe1 N5 C13 C14 -6.7(4) . . . . ?
Fe1 N5 C13 C18 170.68(18) . . . . ?
Fe1 N5 C19 N6 -175.06(15) . . . . ?
Fe1 N5 C19 C21 -1.1(2) . . . . ?
Fe1 N7 C21 N8 176.74(18) . . . . ?
Fe1 N7 C21 C19 -0.5(2) . . . . ?
Fe1 N7 C24 C23 -176.67(16) . . . . ?
Fe1 N9 C25 C26 10.8(4) . . . . ?
Fe1 N9 C25 C30 -167.55(17) . . . . ?
Fe1 N9 C31 N10 171.13(13) . . . . ?
Fe1 N9 C31 C33 -8.5(2) . . . . ?
Fe1 N11 C33 N12 -174.72(17) . . . . ?
Fe1 N11 C33 C31 5.2(2) . . . . ?
Fe1 N11 C36 C35 175.93(17) . . . . ?
N1 C1 C2 C3 177.6(2) . . . . ?
N1 C1 C6 N2 0.7(2) . . . . ?
N1 C1 C6 C5 -176.6(2) . . . . ?
N1 C7 C9 N3 2.3(3) . . . . ?
N1 C7 C9 N4 -174.8(2) . . . . ?
N2 C7 C9 N3 177.0(2) . . . . ?
N2 C7 C9 N4 -0.1(4) . . . . ?
N4 C10 C11 C12 -0.2(3) . . . . ?
N5 C13 C14 C15 176.3(2) . . . . ?
N5 C13 C18 N6 0.9(2) . . . . ?
N5 C13 C18 C17 -177.2(2) . . . . ?
N5 C19 C21 N7 1.1(3) . . . . ?
N5 C19 C21 N8 -176.4(2) . . . . ?
N6 C19 C21 N7 174.0(2) . . . . ?
N6 C19 C21 N8 -3.5(4) . . . . ?
N8 C22 C23 C24 -0.6(4) . . . . ?
N9 C25 C26 C27 -177.3(2) . . . . ?
N9 C25 C30 N10 0.3(2) . . . . ?
N9 C25 C30 C29 179.08(19) . . . . ?
N9 C31 C33 N11 2.3(3) . . . . ?
N9 C31 C33 N12 -177.75(19) . . . . ?
N10 C31 C33 N11 -177.3(2) . . . . ?
N10 C31 C33 N12 2.6(3) . . . . ?
N12 C34 C35 C36 1.6(4) . . . . ?
C1 N1 C7 N2 -0.3(2) . . . . ?
C1 N1 C7 C9 175.27(19) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C1 C6 N2 179.4(2) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 N2 -178.4(2) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C6 N2 C7 N1 0.7(3) . . . . ?
C6 N2 C7 C9 -174.2(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 N1 C1 C2 -178.7(2) . . . . ?
C7 N1 C1 C6 -0.3(2) . . . . ?
C7 N2 C6 C1 -0.9(2) . . . . ?
C7 N2 C6 C5 176.1(2) . . . . ?
C8 N2 C6 C1 -176.1(2) . . . . ?
C8 N2 C6 C5 0.9(4) . . . . ?
C8 N2 C7 N1 175.8(2) . . . . ?
C8 N2 C7 C9 0.9(4) . . . . ?
C9 N3 C12 C11 1.8(3) . . . . ?
C9 N4 C10 C11 1.9(3) . . . . ?
C10 N4 C9 N3 -2.0(3) . . . . ?
C10 N4 C9 C7 174.8(2) . . . . ?
C10 C11 C12 N3 -1.8(3) . . . . ?
C12 N3 C9 N4 0.1(3) . . . . ?
C12 N3 C9 C7 -176.90(18) . . . . ?
C13 N5 C19 N6 -2.0(2) . . . . ?
C13 N5 C19 C21 172.02(19) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C13 C18 N6 178.6(2) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 N6 -177.3(2) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C18 N6 C19 N5 2.5(3) . . . . ?
C18 N6 C19 C21 -170.6(2) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
C19 N5 C13 C14 -176.8(2) . . . . ?
C19 N5 C13 C18 0.6(2) . . . . ?
C19 N6 C18 C13 -2.0(2) . . . . ?
C19 N6 C18 C17 175.9(2) . . . . ?
C20 N6 C18 C13 178.9(2) . . . . ?
C20 N6 C18 C17 -3.2(4) . . . . ?
C20 N6 C19 N5 -178.3(2) . . . . ?
C20 N6 C19 C21 8.5(4) . . . . ?
C21 N7 C24 C23 0.7(3) . . . . ?
C21 N8 C22 C23 0.4(3) . . . . ?
C22 N8 C21 N7 0.4(3) . . . . ?
C22 N8 C21 C19 177.4(2) . . . . ?
C22 C23 C24 N7 0.0(3) . . . . ?
C24 N7 C21 N8 -1.0(3) . . . . ?
C24 N7 C21 C19 -178.23(19) . . . . ?
C25 N9 C31 N10 -0.3(2) . . . . ?
C25 N9 C31 C33 -179.95(17) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C25 C30 N10 -178.32(19) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 N10 177.1(2) . . . . ?
C28 C29 C30 C25 -1.4(3) . . . . ?
C30 N10 C31 N9 0.4(2) . . . . ?
C30 N10 C31 C33 -179.9(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C31 N9 C25 C26 178.3(2) . . . . ?
C31 N9 C25 C30 0.0(2) . . . . ?
C31 N10 C30 C25 -0.4(2) . . . . ?
C31 N10 C30 C29 -179.1(2) . . . . ?
C32 N10 C30 C25 -179.97(18) . . . . ?
C32 N10 C30 C29 1.3(3) . . . . ?
C32 N10 C31 N9 180.0(2) . . . . ?
C32 N10 C31 C33 -0.4(4) . . . . ?
C33 N11 C36 C35 -1.6(3) . . . . ?
C33 N12 C34 C35 -0.3(3) . . . . ?
C34 N12 C33 N11 -2.2(3) . . . . ?
C34 N12 C33 C31 177.9(2) . . . . ?
C34 C35 C36 N11 -0.5(3) . . . . ?
C36 N11 C33 N12 3.1(3) . . . . ?
C36 N11 C33 C31 -176.94(18) . . . . ?

_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# 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_3_NiL6ClO4solv
_database_code_depnum_ccdc_archive 'CCDC 2041618'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C36 H30 N12 Ni), C18 H15 Cl0.5 N6 Ni0.5 O2, 1.5(Cl O4)'
_chemical_formula_sum            'C36 H30 Cl2 N12 Ni O8'
_chemical_formula_weight         888.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Cl2 N12 Ni O8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6645(6)
_cell_length_b                   14.5548(6)
_cell_length_c                   17.0631(6)
_cell_angle_alpha                90.232(3)
_cell_angle_beta                 93.788(3)
_cell_angle_gamma                90.093(3)
_cell_volume                     3634.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13198
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.7780
_cell_measurement_theta_min      2.5600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 -4 0.0576
1 -1 1 0.0295
-7 -2 -6 0.0229
-2 0 3 0.0773
-1 3 -1 0.0661
1 2 -3 0.0742
1 1 1 0.0415
0 -1 0 0.0444

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -3.0000 -4.0000 -0.2864 -0.0796 -0.3878
1.0000 -1.0000 1.0000 0.0268 -0.1755 -0.0096
-7.0000 -2.0000 -6.0000 -0.8192 0.5154 -0.0202
-2.0000 0.0000 3.0000 -0.0358 -0.0402 0.3280
-1.0000 3.0000 -1.0000 0.1209 0.3232 0.0443
1.0000 2.0000 -3.0000 0.1159 0.2408 -0.2323
1.0000 1.0000 1.0000 0.1745 -0.0279 0.0251
-0.0000 -1.0000 0.0000 -0.0738 -0.0738 -0.0174

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32057
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.975
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -2.00   1.00    2.50    --  -38.13 125.00 -90.00   27
  2  ω    -61.00  -2.00   1.00    2.50    --  -38.13 125.00-150.00   59
  3  ω   -117.00  -7.00   1.00    2.50    --  -38.13 -38.00  30.00  110
  4  ω   -101.00  -8.00   1.00    2.50    --  -38.13 -38.00 120.00   93
  5  ω     11.00  61.00   1.00    2.50    --   38.13 -99.00   0.00   50
  6  ω     57.00  91.00   1.00    2.50    --   38.13-125.00  60.00   34
  7  ω     59.00  97.00   1.00    2.50    --   38.13-125.00 -60.00   38
  8  ω    109.00 136.00   1.00   10.00    --  100.00 111.00 -90.00   27
  9  ω     87.00 113.00   1.00   10.00    --  100.00-111.00  60.00   26
 10  ω     23.00  98.00   1.00   10.00    --  100.00 -61.00  30.00   75
 11  ω     29.00 131.00   1.00   10.00    --  100.00 -45.00-180.00  102
 12  ω    100.00 168.00   1.00   10.00    --  100.00 111.00 -30.00   68
 13  ω     73.00 151.00   1.00   10.00    --  100.00 178.00  90.00   78
 14  ω    139.00 175.00   1.00   10.00    --  100.00 111.00 -90.00   36
 15  ω     78.00 107.00   1.00   10.00    --  100.00 -30.00 -30.00   29
 16  ω     38.00  65.00   1.00   10.00    --  100.00-111.00  60.00   27
 17  ω    110.00 175.00   1.00   10.00    --  100.00  45.00-150.00   65
 18  ω     19.00 108.00   1.00   10.00    --  100.00-111.00 150.00   89
 19  ω     30.00  66.00   1.00   10.00    --  100.00-111.00-150.00   36
 20  ω     80.00 113.00   1.00   10.00    --  100.00-111.00 -90.00   33
 21  ω     68.00 109.00   1.00   10.00    --  100.00 -94.00  30.00   41
 22  ω     20.00  99.00   1.00   10.00    --  100.00 -94.00-180.00   79
 23  ω     61.00 137.00   1.00   10.00    --  100.00 178.00 120.00   76
 24  ω    139.00 172.00   1.00   10.00    --  100.00  61.00-120.00   33
 25  ω     73.00 109.00   1.00   10.00    --  100.00  45.00   0.00   36
 26  ω     33.00 178.00   1.00   10.00    --  100.00 -15.00-180.00  145
 27  ω     62.00 125.00   1.00   10.00    --  100.00 -77.00-150.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0675600251
_diffrn_orient_matrix_UB_12      0.0738403980
_diffrn_orient_matrix_UB_13      0.0331025331
_diffrn_orient_matrix_UB_21      -0.0529637486
_diffrn_orient_matrix_UB_22      0.0738246815
_diffrn_orient_matrix_UB_23      -0.0487127597
_diffrn_orient_matrix_UB_31      -0.0609519950
_diffrn_orient_matrix_UB_32      0.0173504804
_diffrn_orient_matrix_UB_33      0.0686929290
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12173
_reflns_number_total             13338
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         13338
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.100
_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)+(0.0308P)²+15.9116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.664(2)
 0.336(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O13A) = Uanis(O13B)
4. Rigid body (RIGU) restrains
 C67A, N22A, C66A, C65A, C64A, C63A, C62A, C61A, N21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N24A, C69A, N23A, C72A, C71A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69B, N23B, C72B, C71B, C70B, N24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N21B, C67B, N22B, C66B, C65B, C64B, C63B, C62B, C61B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N21B, N22B, N23B, N24B, C61B, C62B, C63B, C64B, C65B, C66B, C67B, C68B, C69B,
C70B, C71B, C72B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21A, N22A, N23A, N24A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, C69A,
C70A, C71A, C72A}
6. Others
 Sof(N21B)=Sof(N22B)=Sof(N23B)=Sof(N24B)=Sof(C61B)=Sof(C62B)=Sof(H62B)=
 Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(H64B)=Sof(C65B)=Sof(H65B)=Sof(C66B)=
 Sof(C67B)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69B)=Sof(C70B)=
 Sof(H70B)=Sof(C71B)=Sof(H71B)=Sof(C72B)=Sof(H72B)=1-FVAR(1)
 Sof(N21A)=Sof(N22A)=Sof(N23A)=Sof(N24A)=Sof(C61A)=Sof(C62A)=Sof(H62A)=
 Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69A)=Sof(C70A)=
 Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=FVAR(1)
 Sof(Cl4B)=Sof(O13B)=Sof(O14B)=Sof(O15B)=1-FVAR(2)
 Sof(Cl4A)=Sof(O15A)=Sof(O13A)=Sof(O14A)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C58(H58), C59(H59), C60(H60), C62A(H62A), C63A(H63A), C64A(H64A),
 C65A(H65A), C70A(H70A), C71A(H71A), C72A(H72A), C62B(H62B), C63B(H63B),
 C64B(H64B), C65B(H65B), C70B(H70B), C71B(H71B), C72B(H72B)
7.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C44(H44A,H44B,
 H44C), C56(H56A,H56B,H56C), C68A(H68A,H68B,H68C), C68B(H68D,H68E,H68F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.24799(9) 0.49941(11) 0.20388(8) 0.0461(4) Uani 1 1 d . . . . .
N1 N 0.1510(4) 0.5430(5) 0.1182(4) 0.0436(16) Uani 1 1 d . . . . .
N2 N 0.1233(5) 0.6140(5) 0.0039(4) 0.0459(16) Uani 1 1 d . . . . .
N3 N 0.3300(4) 0.5481(5) 0.1156(4) 0.0459(16) Uani 1 1 d . . . . .
N4 N 0.3231(5) 0.6152(7) -0.0088(5) 0.060(2) Uani 1 1 d . . . . .
N5 N 0.3583(4) 0.4928(5) 0.2851(4) 0.0421(15) Uani 1 1 d . . . . .
N6 N 0.4598(4) 0.5638(4) 0.3674(4) 0.0407(14) Uani 1 1 d . . . . .
N7 N 0.2541(5) 0.6380(5) 0.2541(4) 0.0437(15) Uani 1 1 d . . . . .
N8 N 0.3554(5) 0.7327(5) 0.3293(4) 0.0482(17) Uani 1 1 d . . . . .
N9 N 0.2383(4) 0.3654(5) 0.1614(4) 0.0402(15) Uani 1 1 d . . . . .
N10 N 0.1585(5) 0.2325(5) 0.1557(4) 0.0439(15) Uani 1 1 d . . . . .
N11 N 0.1577(5) 0.4396(5) 0.2785(4) 0.0454(16) Uani 1 1 d . . . . .
N12 N 0.0697(5) 0.3024(5) 0.2966(4) 0.0502(17) Uani 1 1 d . . . . .
C1 C 0.0582(5) 0.5602(6) 0.1078(5) 0.047(2) Uani 1 1 d . . . . .
C2 C -0.0114(5) 0.5402(7) 0.1580(5) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.000555 0.509193 0.206444 0.057 Uiso 1 1 calc R U . . .
C3 C -0.0982(6) 0.5683(7) 0.1326(5) 0.050(2) Uani 1 1 d . . . . .
H3 H -0.147392 0.557641 0.164934 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1151(6) 0.6116(7) 0.0613(5) 0.052(2) Uani 1 1 d . . . . .
H4 H -0.176400 0.628052 0.046031 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0476(6) 0.6326(7) 0.0106(5) 0.050(2) Uani 1 1 d . . . . .
H5 H -0.060241 0.663763 -0.037697 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0398(6) 0.6042(6) 0.0363(4) 0.0424(18) Uani 1 1 d . . . . .
C7 C 0.1868(5) 0.5773(6) 0.0557(4) 0.0380(16) Uani 1 1 d . . . . .
C8 C 0.1380(7) 0.6574(7) -0.0730(5) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.161848 0.719812 -0.064239 0.082 Uiso 1 1 calc R U . . .
H8B H 0.079843 0.660024 -0.104652 0.082 Uiso 1 1 calc R U . . .
H8C H 0.182007 0.621025 -0.100740 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2866(5) 0.5788(6) 0.0518(5) 0.0441(19) Uani 1 1 d . . . . .
C10 C 0.4164(7) 0.6162(10) -0.0070(6) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.446408 0.638502 -0.050840 0.093 Uiso 1 1 calc R U . . .
C11 C 0.4662(6) 0.5854(9) 0.0574(6) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.531006 0.588529 0.059921 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4225(6) 0.5500(8) 0.1183(5) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.456909 0.526437 0.162824 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4230(5) 0.4285(6) 0.3119(4) 0.0398(17) Uani 1 1 d . . . . .
C14 C 0.4321(5) 0.3352(5) 0.2913(5) 0.0386(16) Uani 1 1 d . . . . .
H14 H 0.388462 0.304133 0.257086 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5071(5) 0.2932(6) 0.3237(5) 0.0430(18) Uani 1 1 d . . . . .
H15 H 0.515605 0.230169 0.311462 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5743(6) 0.3368(6) 0.3748(5) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.626336 0.303204 0.394472 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5649(5) 0.4272(7) 0.3961(5) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.607906 0.457804 0.431231 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4868(5) 0.4710(5) 0.3622(5) 0.0381(16) Uani 1 1 d . . . . .
C19 C 0.3811(5) 0.5712(5) 0.3203(4) 0.0349(15) Uani 1 1 d . . . . .
C20 C 0.5094(7) 0.6323(6) 0.4117(5) 0.057(2) Uani 1 1 d . . . . .
H20A H 0.544379 0.669613 0.376585 0.086 Uiso 1 1 calc R U . . .
H20B H 0.551388 0.602866 0.451031 0.086 Uiso 1 1 calc R U . . .
H20C H 0.466737 0.671651 0.438212 0.086 Uiso 1 1 calc R U . . .
C21 C 0.3276(6) 0.6542(5) 0.3024(5) 0.0431(18) Uani 1 1 d . . . . .
C22 C 0.3089(6) 0.8076(6) 0.3042(5) 0.0453(19) Uani 1 1 d . . . . .
H22 H 0.329397 0.866889 0.320796 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2314(7) 0.7986(7) 0.2543(5) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.197422 0.850779 0.236360 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2050(6) 0.7104(5) 0.2312(4) 0.0405(18) Uani 1 1 d . . . . .
H24 H 0.150778 0.701900 0.198378 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2674(5) 0.3122(6) 0.0990(5) 0.0426(18) Uani 1 1 d . . . . .
C26 C 0.3295(6) 0.3297(6) 0.0447(5) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.363245 0.385444 0.045212 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3413(6) 0.2592(7) -0.0136(5) 0.051(2) Uani 1 1 d . . . . .
H27 H 0.384636 0.268951 -0.051758 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2933(6) 0.1804(7) -0.0158(5) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.301708 0.137370 -0.056673 0.060 Uiso 1 1 calc R U . . .
C29 C 0.2316(6) 0.1602(6) 0.0402(5) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.200087 0.103143 0.040655 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2189(5) 0.2295(6) 0.0962(4) 0.0424(18) Uani 1 1 d . . . . .
C31 C 0.1752(5) 0.3147(6) 0.1933(4) 0.0416(18) Uani 1 1 d . . . . .
C32 C 0.0954(6) 0.1589(6) 0.1702(5) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.052597 0.150700 0.124162 0.071 Uiso 1 1 calc R U . . .
H32B H 0.061405 0.174380 0.216023 0.071 Uiso 1 1 calc R U . . .
H32C H 0.129518 0.101873 0.180323 0.071 Uiso 1 1 calc R U . . .
C33 C 0.1323(6) 0.3539(7) 0.2609(5) 0.048(2) Uani 1 1 d . . . . .
C34 C 0.0384(7) 0.3480(7) 0.3609(6) 0.061(3) Uani 1 1 d . . . . .
H34 H -0.003713 0.316440 0.391141 0.073 Uiso 1 1 calc R U . . .
C35 C 0.0623(6) 0.4312(8) 0.3833(6) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.038612 0.457999 0.428538 0.068 Uiso 1 1 calc R U . . .
C36 C 0.1218(6) 0.4786(7) 0.3404(5) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.137994 0.539912 0.354791 0.064 Uiso 1 1 calc R U . . .
Ni2 Ni 0.74523(8) 0.98950(10) 0.29698(7) 0.0386(3) Uani 1 1 d . . . . .
N13 N 0.8448(4) 1.0410(4) 0.3772(4) 0.0364(14) Uani 1 1 d . . . . .
N14 N 0.8790(5) 1.1127(5) 0.4935(4) 0.0443(16) Uani 1 1 d . . . . .
N15 N 0.6657(4) 1.0409(4) 0.3861(4) 0.0355(13) Uani 1 1 d . . . . .
N16 N 0.6803(5) 1.1183(5) 0.5114(4) 0.0396(14) Uani 1 1 d . . . . .
N17 N 0.7599(4) 0.8576(4) 0.3438(4) 0.0353(13) Uani 1 1 d . . . . .
N18 N 0.8434(4) 0.7297(5) 0.3476(4) 0.0367(14) Uani 1 1 d . . . . .
N19 N 0.8358(4) 0.9301(5) 0.2202(3) 0.0368(14) Uani 1 1 d . . . . .
N20 N 0.9307(5) 0.8010(5) 0.2059(4) 0.0512(18) Uani 1 1 d . . . . .
C37 C 0.9391(5) 1.0561(5) 0.3872(4) 0.0362(16) Uani 1 1 d . . . . .
C38 C 1.0079(5) 1.0335(6) 0.3354(5) 0.0458(19) Uani 1 1 d . . . . .
H38 H 0.994820 1.002265 0.286935 0.055 Uiso 1 1 calc R U . . .
C39 C 1.0956(6) 1.0608(7) 0.3612(6) 0.055(2) Uani 1 1 d . . . . .
H39 H 1.144363 1.047192 0.329066 0.066 Uiso 1 1 calc R U . . .
C40 C 1.1152(6) 1.1068(8) 0.4314(6) 0.066(3) Uani 1 1 d . . . . .
H40 H 1.176135 1.126509 0.444574 0.079 Uiso 1 1 calc R U . . .
C41 C 1.0499(6) 1.1243(7) 0.4816(6) 0.055(2) Uani 1 1 d . . . . .
H41 H 1.064837 1.151461 0.531540 0.066 Uiso 1 1 calc R U . . .
C42 C 0.9601(5) 1.1012(6) 0.4579(5) 0.0455(19) Uani 1 1 d . . . . .
C43 C 0.8130(5) 1.0762(6) 0.4426(4) 0.0392(17) Uani 1 1 d . . . . .
C44 C 0.8706(7) 1.1534(7) 0.5707(5) 0.055(2) Uani 1 1 d . . . . .
H44A H 0.831180 1.207678 0.565803 0.083 Uiso 1 1 calc R U . . .
H44B H 0.931228 1.171580 0.593205 0.083 Uiso 1 1 calc R U . . .
H44C H 0.843793 1.108464 0.605085 0.083 Uiso 1 1 calc R U . . .
C45 C 0.7139(5) 1.0807(5) 0.4495(4) 0.0381(16) Uani 1 1 d . . . . .
C46 C 0.5887(5) 1.1234(6) 0.5081(4) 0.0379(16) Uani 1 1 d . . . . .
H46 H 0.561016 1.153288 0.550017 0.045 Uiso 1 1 calc R U . . .
C47 C 0.5324(5) 1.0876(5) 0.4473(5) 0.0396(17) Uani 1 1 d . . . . .
H47 H 0.467762 1.091014 0.447311 0.048 Uiso 1 1 calc R U . . .
C48 C 0.5753(5) 1.0465(5) 0.3865(5) 0.0349(15) Uani 1 1 d . . . . .
H48 H 0.538840 1.021455 0.343533 0.042 Uiso 1 1 calc R U . . .
C49 C 0.7352(5) 0.8078(5) 0.4053(4) 0.0331(15) Uani 1 1 d . . . . .
C50 C 0.6706(5) 0.8226(5) 0.4626(4) 0.0370(17) Uani 1 1 d . . . . .
H50 H 0.633544 0.876153 0.460062 0.044 Uiso 1 1 calc R U . . .
C51 C 0.6618(5) 0.7630(6) 0.5190(5) 0.0426(18) Uani 1 1 d . . . . .
H51 H 0.620586 0.774701 0.558497 0.051 Uiso 1 1 calc R U . . .
C52 C 0.7149(6) 0.6797(6) 0.5210(5) 0.0452(19) Uani 1 1 d . . . . .
H52 H 0.706942 0.636344 0.561439 0.054 Uiso 1 1 calc R U . . .
C53 C 0.7761(5) 0.6614(6) 0.4664(5) 0.0437(19) Uani 1 1 d . . . . .
H53 H 0.809793 0.605688 0.467305 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7870(5) 0.7261(5) 0.4104(4) 0.0370(16) Uani 1 1 d . . . . .
C55 C 0.8251(5) 0.8101(6) 0.3112(4) 0.0381(17) Uani 1 1 d . . . . .
C56 C 0.9085(6) 0.6560(6) 0.3319(5) 0.048(2) Uani 1 1 d . . . . .
H56A H 0.877000 0.596548 0.331564 0.072 Uiso 1 1 calc R U . . .
H56B H 0.958432 0.656209 0.373048 0.072 Uiso 1 1 calc R U . . .
H56C H 0.933353 0.666209 0.280772 0.072 Uiso 1 1 calc R U . . .
C57 C 0.8685(5) 0.8471(5) 0.2418(4) 0.0363(16) Uani 1 1 d . . . . .
C58 C 0.9628(6) 0.8378(6) 0.1429(5) 0.048(2) Uani 1 1 d . . . . .
H58 H 1.007325 0.805184 0.115944 0.057 Uiso 1 1 calc R U . . .
C59 C 0.9332(6) 0.9244(7) 0.1144(5) 0.048(2) Uani 1 1 d . . . . .
H59 H 0.957273 0.951692 0.069628 0.058 Uiso 1 1 calc R U . . .
C60 C 0.8663(5) 0.9673(6) 0.1561(4) 0.0434(19) Uani 1 1 d . . . . .
H60 H 0.841997 1.024461 0.138113 0.052 Uiso 1 1 calc R U . . .
N21A N 0.6373(8) 0.9792(8) 0.2185(7) 0.034(3) Uani 0.584(8) 1 d D . P A 1
N22A N 0.5365(9) 1.0450(10) 0.1283(7) 0.047(3) Uani 0.584(8) 1 d D . P A 1
N23A N 0.7404(9) 1.1312(9) 0.2447(8) 0.040(3) Uani 0.584(8) 1 d D . P A 1
N24A N 0.6356(11) 1.2246(10) 0.1676(9) 0.052(3) Uani 0.584(8) 1 d D . P A 1
C61A C 0.5711(8) 0.9164(10) 0.1929(7) 0.036(2) Uani 0.584(8) 1 d D . P A 1
C62A C 0.5601(12) 0.8260(11) 0.2131(12) 0.049(4) Uani 0.584(8) 1 d D . P A 1
H62A H 0.601435 0.796969 0.250330 0.059 Uiso 0.584(8) 1 calc R U P A 1
C63A C 0.4873(9) 0.7792(12) 0.1775(9) 0.050(3) Uani 0.584(8) 1 d D . P A 1
H63A H 0.479522 0.716457 0.190771 0.061 Uiso 0.584(8) 1 calc R U P A 1
C64A C 0.4245(10) 0.8181(11) 0.1233(9) 0.059(4) Uani 0.584(8) 1 d D . P A 1
H64A H 0.376767 0.781492 0.099251 0.071 Uiso 0.584(8) 1 calc R U P A 1
C65A C 0.4309(11) 0.9106(12) 0.1038(10) 0.054(4) Uani 0.584(8) 1 d D . P A 1
H65A H 0.386831 0.939875 0.069117 0.064 Uiso 0.584(8) 1 calc R U P A 1
C66A C 0.5063(12) 0.9575(13) 0.1385(9) 0.043(3) Uani 0.584(8) 1 d D . P A 1
C67A C 0.6127(10) 1.0582(10) 0.1801(10) 0.038(3) Uani 0.584(8) 1 d D . P A 1
C68A C 0.4894(11) 1.1206(13) 0.0810(9) 0.072(6) Uani 0.584(8) 1 d D . P A 1
H68A H 0.535024 1.164974 0.065209 0.108 Uiso 0.584(8) 1 calc R U P A 1
H68B H 0.445574 1.151713 0.112881 0.108 Uiso 0.584(8) 1 calc R U P A 1
H68C H 0.457107 1.094206 0.034024 0.108 Uiso 0.584(8) 1 calc R U P A 1
C69A C 0.6635(8) 1.1415(10) 0.1965(8) 0.037(3) Uani 0.584(8) 1 d D . P A 1
C70A C 0.6844(12) 1.2954(14) 0.1941(11) 0.051(4) Uani 0.584(8) 1 d D . P A 1
H70A H 0.665175 1.354321 0.176043 0.061 Uiso 0.584(8) 1 calc R U P A 1
C71A C 0.7618(11) 1.2921(9) 0.2464(9) 0.050(3) Uani 0.584(8) 1 d D . P A 1
H71A H 0.794270 1.345470 0.264487 0.060 Uiso 0.584(8) 1 calc R U P A 1
C72A C 0.7877(13) 1.2017(10) 0.2700(13) 0.043(4) Uani 0.584(8) 1 d D . P A 1
H72A H 0.840366 1.192911 0.304646 0.052 Uiso 0.584(8) 1 calc R U P A 1
N21B N 0.7187(10) 1.0924(11) 0.2317(10) 0.037(3) Uani 0.416(8) 1 d D . P A 2
N22B N 0.6074(10) 1.1776(11) 0.1664(9) 0.039(3) Uani 0.416(8) 1 d D . P A 2
N23B N 0.6187(11) 0.9376(11) 0.2271(9) 0.035(3) Uani 0.416(8) 1 d D . P A 2
N24B N 0.5166(12) 0.9965(15) 0.1247(11) 0.041(4) Uani 0.416(8) 1 d D . P A 2
C61B C 0.7418(11) 1.1845(12) 0.2347(10) 0.036(3) Uani 0.416(8) 1 d D . P A 2
C62B C 0.8165(16) 1.2284(13) 0.2716(15) 0.043(5) Uani 0.416(8) 1 d D . P A 2
H62B H 0.864184 1.194999 0.298921 0.052 Uiso 0.416(8) 1 calc R U P A 2
C63B C 0.8185(13) 1.3223(11) 0.2671(11) 0.049(4) Uani 0.416(8) 1 d D . P A 2
H63B H 0.872299 1.353115 0.287257 0.059 Uiso 0.416(8) 1 calc R U P A 2
C64B C 0.7472(11) 1.3751(11) 0.2351(10) 0.045(4) Uani 0.416(8) 1 d D . P A 2
H64B H 0.749387 1.440041 0.240725 0.054 Uiso 0.416(8) 1 calc R U P A 2
C65B C 0.6725(14) 1.3339(13) 0.1947(16) 0.044(5) Uani 0.416(8) 1 d D . P A 2
H65B H 0.624964 1.368428 0.168287 0.053 Uiso 0.416(8) 1 calc R U P A 2
C66B C 0.6723(14) 1.2390(14) 0.1958(13) 0.042(4) Uani 0.416(8) 1 d D . P A 2
C67B C 0.6372(12) 1.0914(11) 0.1885(14) 0.040(4) Uani 0.416(8) 1 d D . P A 2
C68B C 0.5204(11) 1.2018(14) 0.1206(11) 0.048(5) Uani 0.416(8) 1 d D . P A 2
H68D H 0.484170 1.242623 0.152159 0.072 Uiso 0.416(8) 1 calc R U P A 2
H68E H 0.485540 1.145706 0.107625 0.072 Uiso 0.416(8) 1 calc R U P A 2
H68F H 0.534466 1.233105 0.072104 0.072 Uiso 0.416(8) 1 calc R U P A 2
C69B C 0.5892(11) 1.0048(12) 0.1781(9) 0.038(3) Uani 0.416(8) 1 d D . P A 2
C70B C 0.4711(15) 0.9190(15) 0.1267(13) 0.047(5) Uani 0.416(8) 1 d D . P A 2
H70B H 0.416976 0.913062 0.093253 0.056 Uiso 0.416(8) 1 calc R U P A 2
C71B C 0.4968(12) 0.8445(12) 0.1747(10) 0.043(4) Uani 0.416(8) 1 d D . P A 2
H71B H 0.462766 0.788900 0.174545 0.051 Uiso 0.416(8) 1 calc R U P A 2
C72B C 0.5769(14) 0.8582(15) 0.2232(13) 0.038(4) Uani 0.416(8) 1 d D . P A 2
H72B H 0.601297 0.808558 0.253867 0.046 Uiso 0.416(8) 1 calc R U P A 2
Cl1 Cl 0.82890(14) 0.38096(16) 0.47916(13) 0.0521(5) Uani 1 1 d . . . . .
O1 O 0.9122(4) 0.3694(6) 0.5283(4) 0.0685(19) Uani 1 1 d . . . . .
O2 O 0.8468(5) 0.4499(5) 0.4229(4) 0.0686(19) Uani 1 1 d . . . . .
O3 O 0.7570(5) 0.4068(7) 0.5269(4) 0.086(3) Uani 1 1 d . . . . .
O4 O 0.8061(5) 0.2980(5) 0.4389(4) 0.0620(18) Uani 1 1 d . . . . .
Cl2 Cl 0.33195(13) 0.07916(14) 0.28441(11) 0.0412(4) Uani 1 1 d . . . . .
O5 O 0.4213(4) 0.0960(5) 0.2578(4) 0.0612(18) Uani 1 1 d . . . . .
O6 O 0.2839(4) 0.1648(4) 0.2916(4) 0.0482(14) Uani 1 1 d . . . . .
O7 O 0.2783(5) 0.0196(5) 0.2306(4) 0.067(2) Uani 1 1 d . . . . .
O8 O 0.3415(4) 0.0338(4) 0.3600(4) 0.0504(14) Uani 1 1 d . . . . .
Cl3 Cl 0.16862(15) 0.88236(15) 0.02625(12) 0.0497(5) Uani 1 1 d . . . . .
O9 O 0.0888(5) 0.8689(5) -0.0271(4) 0.0653(18) Uani 1 1 d . . . . .
O10 O 0.1500(5) 0.9526(5) 0.0841(5) 0.072(2) Uani 1 1 d . . . . .
O11 O 0.2416(5) 0.9119(6) -0.0167(4) 0.070(2) Uani 1 1 d . . . . .
O12 O 0.1884(5) 0.7977(4) 0.0664(4) 0.0631(18) Uani 1 1 d . . . . .
Cl4B Cl 0.6736(3) 0.5704(5) 0.2167(2) 0.0495(13) Uani 0.581(9) 1 d . . P B 2
O13B O 0.5857(7) 0.5866(10) 0.2466(8) 0.064(3) Uani 0.581(9) 1 d . . P B 2
O14B O 0.7153(10) 0.6607(10) 0.2051(10) 0.055(4) Uani 0.581(9) 1 d . . P B 2
O15B O 0.7249(9) 0.5162(9) 0.2691(8) 0.071(4) Uani 0.581(9) 1 d . . P B 2
O16 O 0.6606(5) 0.5445(7) 0.1458(5) 0.088(3) Uani 1 1 d . . . . .
Cl4A Cl 0.6584(4) 0.6237(5) 0.2151(3) 0.0434(15) Uani 0.419(9) 1 d . . P B 1
O15A O 0.6989(11) 0.5854(10) 0.2861(7) 0.057(4) Uani 0.419(9) 1 d . . P B 1
O13A O 0.5646(10) 0.6461(13) 0.2295(10) 0.064(3) Uani 0.419(9) 1 d . . P B 1
O14A O 0.7113(17) 0.7048(15) 0.1956(11) 0.060(6) Uani 0.419(9) 1 d . . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.073(6) . y
Ni1 N3 2.112(7) . y
Ni1 N5 2.061(6) . y
Ni1 N7 2.188(7) . y
Ni1 N9 2.079(7) . y
Ni1 N11 2.088(7) . y
N1 C1 1.384(10) . ?
N1 C7 1.318(11) . ?
N2 C6 1.384(11) . ?
N2 C7 1.352(11) . ?
N2 C8 1.487(11) . ?
N3 C9 1.305(11) . ?
N3 C12 1.354(10) . ?
N4 C9 1.310(11) . ?
N4 C10 1.366(13) . ?
N5 C13 1.391(10) . ?
N5 C19 1.319(10) . ?
N6 C18 1.414(9) . ?
N6 C19 1.367(10) . ?
N6 C20 1.418(10) . ?
N7 C21 1.333(11) . ?
N7 C24 1.323(10) . ?
N8 C21 1.285(11) . ?
N8 C22 1.344(11) . ?
N9 C25 1.404(10) . ?
N9 C31 1.328(11) . ?
N10 C30 1.391(10) . ?
N10 C31 1.369(11) . ?
N10 C32 1.447(11) . ?
N11 C33 1.329(12) . ?
N11 C36 1.336(10) . ?
N12 C33 1.361(12) . ?
N12 C34 1.384(12) . ?
C1 C2 1.405(12) . ?
C1 C6 1.391(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(11) . ?
C7 C9 1.470(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.357(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(11) . ?
C13 C18 1.371(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(10) . ?
C19 C21 1.463(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.380(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(12) . ?
C25 C30 1.396(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.444(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.345(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(12) . ?
C31 C33 1.464(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.307(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(14) . ?
C36 H36 0.9500 . ?
Ni2 N13 2.072(6) . y
Ni2 N15 2.111(6) . y
Ni2 N17 2.089(7) . y
Ni2 N19 2.110(6) . y
Ni2 N21A 2.010(12) . y
Ni2 N23A 2.250(13) . y
Ni2 N21B 1.895(16) . y
Ni2 N23B 2.264(16) . y
N13 C37 1.399(9) . ?
N13 C43 1.337(10) . ?
N14 C42 1.380(11) . ?
N14 C43 1.363(10) . ?
N14 C44 1.455(11) . ?
N15 C45 1.378(10) . ?
N15 C48 1.329(9) . ?
N16 C45 1.313(10) . ?
N16 C46 1.342(10) . ?
N17 C49 1.346(10) . ?
N17 C55 1.331(9) . ?
N18 C54 1.397(10) . ?
N18 C55 1.347(11) . ?
N18 C56 1.472(9) . ?
N19 C57 1.345(10) . ?
N19 C60 1.325(10) . ?
N20 C57 1.315(10) . ?
N20 C58 1.317(11) . ?
C37 C38 1.422(11) . ?
C37 C42 1.388(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.351(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(12) . ?
C43 C45 1.467(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.382(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(10) . ?
C49 C54 1.412(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.310(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.441(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.361(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.360(12) . ?
C55 C57 1.484(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.411(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(11) . ?
C60 H60 0.9500 . ?
N21A C61A 1.381(16) . ?
N21A C67A 1.363(16) . ?
N22A C66A 1.36(2) . ?
N22A C67A 1.391(15) . ?
N22A C68A 1.508(18) . ?
N23A C69A 1.359(16) . ?
N23A C72A 1.29(2) . ?
N24A C69A 1.362(17) . ?
N24A C70A 1.31(2) . ?
C61A C62A 1.37(2) . ?
C61A C66A 1.42(2) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.372(18) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.38(2) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.39(2) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.40(2) . ?
C67A C69A 1.44(2) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C70A H70A 0.9500 . ?
C70A C71A 1.40(2) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.423(18) . ?
C72A H72A 0.9500 . ?
N21B C61B 1.384(19) . ?
N21B C67B 1.361(18) . ?
N22B C66B 1.37(2) . ?
N22B C67B 1.376(18) . ?
N22B C68B 1.494(18) . ?
N23B C69B 1.343(19) . ?
N23B C72B 1.31(2) . ?
N24B C69B 1.36(2) . ?
N24B C70B 1.31(2) . ?
C61B C62B 1.38(2) . ?
C61B C66B 1.42(2) . ?
C62B H62B 0.9500 . ?
C62B C63B 1.37(2) . ?
C63B H63B 0.9500 . ?
C63B C64B 1.38(2) . ?
C64B H64B 0.9500 . ?
C64B C65B 1.39(2) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.38(2) . ?
C67B C69B 1.45(2) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C70B H70B 0.9500 . ?
C70B C71B 1.40(2) . ?
C71B H71B 0.9500 . ?
C71B C72B 1.40(2) . ?
C72B H72B 0.9500 . ?
Cl1 O1 1.447(6) . ?
Cl1 O2 1.428(7) . ?
Cl1 O3 1.424(7) . ?
Cl1 O4 1.415(7) . ?
Cl2 O5 1.435(6) . ?
Cl2 O6 1.442(6) . ?
Cl2 O7 1.452(6) . ?
Cl2 O8 1.450(6) . ?
Cl3 O9 1.447(7) . ?
Cl3 O10 1.457(7) . ?
Cl3 O11 1.404(7) . ?
Cl3 O12 1.433(6) . ?
Cl4B O13B 1.437(11) . ?
Cl4B O14B 1.468(14) . ?
Cl4B O15B 1.380(13) . ?
Cl4B O16 1.268(9) . ?
O16 Cl4A 1.650(11) . ?
Cl4A O15A 1.429(14) . ?
Cl4A O13A 1.451(15) . ?
Cl4A O14A 1.46(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 77.8(3) . . y
N1 Ni1 N7 90.0(3) . . y
N1 Ni1 N9 91.0(3) . . y
N1 Ni1 N11 97.2(3) . . y
N3 Ni1 N7 87.6(3) . . y
N5 Ni1 N1 163.9(3) . . y
N5 Ni1 N3 92.2(3) . . y
N5 Ni1 N7 76.9(3) . . y
N5 Ni1 N9 102.7(3) . . y
N5 Ni1 N11 94.0(3) . . y
N9 Ni1 N3 95.6(3) . . y
N9 Ni1 N7 176.8(2) . . y
N9 Ni1 N11 77.8(3) . . y
N11 Ni1 N3 171.8(3) . . y
N11 Ni1 N7 99.1(3) . . y
C1 N1 Ni1 140.4(6) . . ?
C7 N1 Ni1 113.4(5) . . ?
C7 N1 C1 105.5(7) . . ?
C6 N2 C8 125.5(7) . . ?
C7 N2 C6 106.6(7) . . ?
C7 N2 C8 127.9(7) . . ?
C9 N3 Ni1 116.3(5) . . ?
C9 N3 C12 117.0(7) . . ?
C12 N3 Ni1 126.8(6) . . ?
C9 N4 C10 116.6(9) . . ?
C13 N5 Ni1 138.0(6) . . ?
C19 N5 Ni1 115.3(5) . . ?
C19 N5 C13 106.6(6) . . ?
C18 N6 C20 124.5(7) . . ?
C19 N6 C18 105.7(6) . . ?
C19 N6 C20 129.8(7) . . ?
C21 N7 Ni1 114.3(5) . . ?
C24 N7 Ni1 127.7(5) . . ?
C24 N7 C21 116.5(7) . . ?
C21 N8 C22 117.7(8) . . ?
C25 N9 Ni1 139.6(6) . . ?
C31 N9 Ni1 114.3(5) . . ?
C31 N9 C25 105.1(7) . . ?
C30 N10 C32 123.2(7) . . ?
C31 N10 C30 105.4(7) . . ?
C31 N10 C32 131.4(7) . . ?
C33 N11 Ni1 115.7(5) . . ?
C33 N11 C36 117.1(8) . . ?
C36 N11 Ni1 127.2(7) . . ?
C33 N12 C34 111.2(8) . . ?
N1 C1 C2 129.1(8) . . ?
N1 C1 C6 109.2(8) . . ?
C6 C1 C2 121.7(8) . . ?
C1 C2 H2 122.0 . . ?
C3 C2 C1 116.0(9) . . ?
C3 C2 H2 122.0 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(9) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.7(8) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 122.7 . . ?
C6 C5 C4 114.6(9) . . ?
C6 C5 H5 122.7 . . ?
N2 C6 C1 105.9(7) . . ?
N2 C6 C5 131.6(8) . . ?
C1 C6 C5 122.4(8) . . ?
N1 C7 N2 112.8(7) . . ?
N1 C7 C9 119.5(7) . . ?
N2 C7 C9 127.5(7) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 126.7(8) . . ?
N3 C9 C7 112.9(7) . . ?
N4 C9 C7 120.2(8) . . ?
N4 C10 H10 120.0 . . ?
C11 C10 N4 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(9) . . ?
C12 C11 H11 120.3 . . ?
N3 C12 C11 120.2(9) . . ?
N3 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N5 C13 C14 129.9(7) . . ?
C18 C13 N5 109.1(7) . . ?
C18 C13 C14 120.9(7) . . ?
C13 C14 H14 122.4 . . ?
C15 C14 C13 115.2(8) . . ?
C15 C14 H14 122.4 . . ?
C14 C15 H15 117.8 . . ?
C14 C15 C16 124.4(8) . . ?
C16 C15 H15 117.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 122.5 . . ?
C16 C17 C18 114.9(8) . . ?
C18 C17 H17 122.5 . . ?
C13 C18 N6 106.5(6) . . ?
C13 C18 C17 124.0(8) . . ?
C17 C18 N6 129.4(7) . . ?
N5 C19 N6 112.1(6) . . ?
N5 C19 C21 120.1(7) . . ?
N6 C19 C21 127.6(7) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 112.7(7) . . ?
N8 C21 N7 126.8(7) . . ?
N8 C21 C19 120.4(8) . . ?
N8 C22 H22 119.9 . . ?
N8 C22 C23 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.5(8) . . ?
C24 C23 H23 121.2 . . ?
N7 C24 C23 121.2(7) . . ?
N7 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 N9 131.4(8) . . ?
C26 C25 C30 120.0(8) . . ?
C30 C25 N9 108.6(7) . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.8(8) . . ?
C27 C26 H26 121.6 . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.4(8) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 122.1 . . ?
C28 C29 C30 115.8(9) . . ?
C30 C29 H29 122.1 . . ?
N10 C30 C25 107.3(7) . . ?
N10 C30 C29 129.5(8) . . ?
C25 C30 C29 123.2(8) . . ?
N9 C31 N10 113.6(7) . . ?
N9 C31 C33 117.0(8) . . ?
N10 C31 C33 129.3(8) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 N12 127.1(7) . . ?
N11 C33 C31 114.4(8) . . ?
N12 C33 C31 118.5(8) . . ?
N12 C34 H34 117.4 . . ?
C35 C34 N12 125.2(10) . . ?
C35 C34 H34 117.4 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.7(9) . . ?
C36 C35 H35 120.6 . . ?
N11 C36 C35 120.6(10) . . ?
N11 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N13 Ni2 N15 78.3(2) . . y
N13 Ni2 N17 91.5(2) . . y
N13 Ni2 N19 96.4(2) . . y
N13 Ni2 N23A 86.3(4) . . y
N13 Ni2 N23B 169.4(5) . . y
N15 Ni2 N23A 87.6(4) . . y
N15 Ni2 N23B 91.3(5) . . y
N17 Ni2 N15 95.6(2) . . y
N17 Ni2 N19 79.0(3) . . y
N17 Ni2 N23A 175.8(4) . . y
N17 Ni2 N23B 87.6(4) . . y
N19 Ni2 N15 172.3(2) . . y
N19 Ni2 N23A 97.6(4) . . y
N19 Ni2 N23B 93.8(5) . . y
N21A Ni2 N13 162.8(4) . . y
N21A Ni2 N15 93.2(4) . . y
N21A Ni2 N17 104.3(4) . . y
N21A Ni2 N19 93.3(4) . . y
N21A Ni2 N23A 78.3(5) . . y
N21B Ni2 N13 102.3(5) . . y
N21B Ni2 N15 92.4(5) . . y
N21B Ni2 N17 165.2(5) . . y
N21B Ni2 N19 94.1(5) . . y
N21B Ni2 N23B 79.8(6) . . y
C37 N13 Ni2 141.6(5) . . ?
C43 N13 Ni2 114.7(5) . . ?
C43 N13 C37 103.7(6) . . ?
C42 N14 C44 125.0(7) . . ?
C43 N14 C42 105.6(7) . . ?
C43 N14 C44 129.3(7) . . ?
C45 N15 Ni2 115.7(5) . . ?
C48 N15 Ni2 128.7(5) . . ?
C48 N15 C45 115.4(6) . . ?
C45 N16 C46 114.7(7) . . ?
C49 N17 Ni2 140.4(5) . . ?
C55 N17 Ni2 112.1(5) . . ?
C55 N17 C49 106.4(6) . . ?
C54 N18 C56 122.3(7) . . ?
C55 N18 C54 106.2(6) . . ?
C55 N18 C56 131.5(7) . . ?
C57 N19 Ni2 115.1(5) . . ?
C60 N19 Ni2 127.3(5) . . ?
C60 N19 C57 117.6(6) . . ?
C57 N20 C58 117.9(8) . . ?
N13 C37 C38 128.6(7) . . ?
C42 C37 N13 109.8(7) . . ?
C42 C37 C38 121.5(7) . . ?
C37 C38 H38 122.7 . . ?
C39 C38 C37 114.7(8) . . ?
C39 C38 H38 122.7 . . ?
C38 C39 H39 118.4 . . ?
C40 C39 C38 123.1(9) . . ?
C40 C39 H39 118.4 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(8) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 117.9(9) . . ?
C42 C41 H41 121.0 . . ?
N14 C42 C37 106.9(7) . . ?
N14 C42 C41 132.0(9) . . ?
C37 C42 C41 121.0(8) . . ?
N13 C43 N14 113.9(7) . . ?
N13 C43 C45 119.1(7) . . ?
N14 C43 C45 126.6(7) . . ?
N14 C44 H44A 109.5 . . ?
N14 C44 H44B 109.5 . . ?
N14 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N15 C45 C43 112.1(6) . . ?
N16 C45 N15 127.2(7) . . ?
N16 C45 C43 120.7(7) . . ?
N16 C46 H46 118.1 . . ?
N16 C46 C47 123.8(7) . . ?
C47 C46 H46 118.1 . . ?
C46 C47 H47 121.8 . . ?
C48 C47 C46 116.4(7) . . ?
C48 C47 H47 121.8 . . ?
N15 C48 C47 122.3(7) . . ?
N15 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
N17 C49 C50 132.9(7) . . ?
N17 C49 C54 109.5(6) . . ?
C54 C49 C50 117.6(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(7) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(8) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 121.3 . . ?
C54 C53 C52 117.3(7) . . ?
C54 C53 H53 121.3 . . ?
N18 C54 C49 105.2(7) . . ?
C53 C54 N18 132.0(7) . . ?
C53 C54 C49 122.8(7) . . ?
N17 C55 N18 112.7(7) . . ?
N17 C55 C57 120.2(7) . . ?
N18 C55 C57 127.1(6) . . ?
N18 C56 H56A 109.5 . . ?
N18 C56 H56B 109.5 . . ?
N18 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N19 C57 C55 112.6(6) . . ?
N20 C57 N19 125.2(8) . . ?
N20 C57 C55 122.2(7) . . ?
N20 C58 H58 119.0 . . ?
N20 C58 C59 122.0(7) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 H59 122.2 . . ?
C60 C59 C58 115.7(8) . . ?
C60 C59 H59 122.2 . . ?
N19 C60 C59 121.6(8) . . ?
N19 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C61A N21A Ni2 139.8(10) . . ?
C67A N21A Ni2 115.6(9) . . ?
C67A N21A C61A 104.3(11) . . ?
C66A N22A C67A 107.3(12) . . ?
C66A N22A C68A 127.7(13) . . ?
C67A N22A C68A 124.2(13) . . ?
C69A N23A Ni2 110.4(9) . . ?
C72A N23A Ni2 126.2(11) . . ?
C72A N23A C69A 121.1(14) . . ?
C70A N24A C69A 115.3(15) . . ?
N21A C61A C66A 110.7(13) . . ?
C62A C61A N21A 130.1(13) . . ?
C62A C61A C66A 119.2(14) . . ?
C61A C62A H62A 121.2 . . ?
C63A C62A C61A 117.6(16) . . ?
C63A C62A H62A 121.2 . . ?
C62A C63A H63A 118.1 . . ?
C62A C63A C64A 123.7(16) . . ?
C64A C63A H63A 118.1 . . ?
C63A C64A H64A 119.8 . . ?
C63A C64A C65A 120.5(14) . . ?
C65A C64A H64A 119.8 . . ?
C64A C65A H65A 122.2 . . ?
C64A C65A C66A 115.7(16) . . ?
C66A C65A H65A 122.2 . . ?
N22A C66A C61A 105.8(14) . . ?
N22A C66A C65A 130.9(16) . . ?
C65A C66A C61A 123.2(17) . . ?
N21A C67A N22A 111.6(12) . . ?
N21A C67A C69A 120.0(11) . . ?
N22A C67A C69A 128.3(12) . . ?
N22A C68A H68A 109.5 . . ?
N22A C68A H68B 109.5 . . ?
N22A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
N23A C69A N24A 122.6(14) . . ?
N23A C69A C67A 114.8(11) . . ?
N24A C69A C67A 122.6(13) . . ?
N24A C70A H70A 116.9 . . ?
N24A C70A C71A 126.2(17) . . ?
C71A C70A H70A 116.9 . . ?
C70A C71A H71A 123.0 . . ?
C70A C71A C72A 114.0(15) . . ?
C72A C71A H71A 123.0 . . ?
N23A C72A C71A 120.7(16) . . ?
N23A C72A H72A 119.7 . . ?
C71A C72A H72A 119.7 . . ?
C61B N21B Ni2 135.0(13) . . ?
C67B N21B Ni2 116.9(12) . . ?
C67B N21B C61B 103.4(13) . . ?
C66B N22B C67B 107.0(13) . . ?
C66B N22B C68B 125.6(15) . . ?
C67B N22B C68B 127.4(15) . . ?
C69B N23B Ni2 107.8(11) . . ?
C72B N23B Ni2 133.1(13) . . ?
C72B N23B C69B 118.9(16) . . ?
C70B N24B C69B 115.6(18) . . ?
N21B C61B C66B 111.0(15) . . ?
C62B C61B N21B 130.3(16) . . ?
C62B C61B C66B 118.6(16) . . ?
C61B C62B H62B 121.6 . . ?
C63B C62B C61B 116.9(18) . . ?
C63B C62B H62B 121.6 . . ?
C62B C63B H63B 118.0 . . ?
C62B C63B C64B 124.1(18) . . ?
C64B C63B H63B 118.0 . . ?
C63B C64B H64B 119.7 . . ?
C63B C64B C65B 120.5(16) . . ?
C65B C64B H64B 119.7 . . ?
C64B C65B H65B 122.5 . . ?
C66B C65B C64B 115.1(18) . . ?
C66B C65B H65B 122.5 . . ?
N22B C66B C61B 105.4(15) . . ?
N22B C66B C65B 130.2(18) . . ?
C65B C66B C61B 124.3(18) . . ?
N21B C67B N22B 113.2(14) . . ?
N21B C67B C69B 118.4(14) . . ?
N22B C67B C69B 128.1(14) . . ?
N22B C68B H68D 109.5 . . ?
N22B C68B H68E 109.5 . . ?
N22B C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
N23B C69B N24B 124.2(16) . . ?
N23B C69B C67B 115.1(15) . . ?
N24B C69B C67B 120.6(16) . . ?
N24B C70B H70B 117.8 . . ?
N24B C70B C71B 124(2) . . ?
C71B C70B H70B 117.8 . . ?
C70B C71B H71B 122.6 . . ?
C70B C71B C72B 114.8(18) . . ?
C72B C71B H71B 122.6 . . ?
N23B C72B C71B 121.6(19) . . ?
N23B C72B H72B 119.2 . . ?
C71B C72B H72B 119.2 . . ?
O2 Cl1 O1 106.8(5) . . ?
O3 Cl1 O1 109.2(4) . . ?
O3 Cl1 O2 112.0(5) . . ?
O4 Cl1 O1 110.1(4) . . ?
O4 Cl1 O2 108.8(4) . . ?
O4 Cl1 O3 109.9(5) . . ?
O5 Cl2 O6 109.9(4) . . ?
O5 Cl2 O7 111.6(4) . . ?
O5 Cl2 O8 108.8(4) . . ?
O6 Cl2 O7 108.7(4) . . ?
O6 Cl2 O8 109.9(4) . . ?
O8 Cl2 O7 107.9(4) . . ?
O9 Cl3 O10 109.8(4) . . ?
O11 Cl3 O9 108.9(4) . . ?
O11 Cl3 O10 108.7(5) . . ?
O11 Cl3 O12 112.2(4) . . ?
O12 Cl3 O9 108.5(4) . . ?
O12 Cl3 O10 108.7(4) . . ?
O13B Cl4B O14B 107.0(9) . . ?
O15B Cl4B O13B 109.1(8) . . ?
O15B Cl4B O14B 112.9(9) . . ?
O16 Cl4B O13B 107.7(7) . . ?
O16 Cl4B O14B 99.9(9) . . ?
O16 Cl4B O15B 119.3(9) . . ?
O15A Cl4A O16 107.9(8) . . ?
O15A Cl4A O13A 106.9(10) . . ?
O15A Cl4A O14A 108.3(11) . . ?
O13A Cl4A O16 110.0(8) . . ?
O13A Cl4A O14A 112.3(12) . . ?
O14A Cl4A O16 111.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 -9.6(16) . . . . ?
Ni1 N1 C1 C6 169.8(7) . . . . ?
Ni1 N1 C7 N2 -173.6(5) . . . . ?
Ni1 N1 C7 C9 1.7(10) . . . . ?
Ni1 N3 C9 N4 177.2(8) . . . . ?
Ni1 N3 C9 C7 2.8(10) . . . . ?
Ni1 N3 C12 C11 -178.5(8) . . . . ?
Ni1 N5 C13 C14 -3.2(14) . . . . ?
Ni1 N5 C13 C18 172.9(6) . . . . ?
Ni1 N5 C19 N6 -174.0(5) . . . . ?
Ni1 N5 C19 C21 1.9(9) . . . . ?
Ni1 N7 C21 N8 167.8(7) . . . . ?
Ni1 N7 C21 C19 -8.6(9) . . . . ?
Ni1 N7 C24 C23 -163.1(6) . . . . ?
Ni1 N9 C25 C26 11.6(14) . . . . ?
Ni1 N9 C25 C30 -166.9(6) . . . . ?
Ni1 N9 C31 N10 169.3(5) . . . . ?
Ni1 N9 C31 C33 -9.3(9) . . . . ?
Ni1 N11 C33 N12 -175.1(7) . . . . ?
Ni1 N11 C33 C31 2.2(9) . . . . ?
Ni1 N11 C36 C35 179.0(6) . . . . ?
N1 C1 C2 C3 178.1(8) . . . . ?
N1 C1 C6 N2 -0.5(9) . . . . ?
N1 C1 C6 C5 -178.2(8) . . . . ?
N1 C7 C9 N3 -3.0(11) . . . . ?
N1 C7 C9 N4 -177.9(8) . . . . ?
N2 C7 C9 N3 171.6(8) . . . . ?
N2 C7 C9 N4 -3.3(13) . . . . ?
N4 C10 C11 C12 2.9(19) . . . . ?
N5 C13 C14 C15 175.0(8) . . . . ?
N5 C13 C18 N6 0.9(9) . . . . ?
N5 C13 C18 C17 -176.0(8) . . . . ?
N5 C19 C21 N7 4.7(11) . . . . ?
N5 C19 C21 N8 -171.9(8) . . . . ?
N6 C19 C21 N7 180.0(7) . . . . ?
N6 C19 C21 N8 3.3(13) . . . . ?
N8 C22 C23 C24 -0.6(13) . . . . ?
N9 C25 C26 C27 -178.5(8) . . . . ?
N9 C25 C30 N10 1.3(9) . . . . ?
N9 C25 C30 C29 -180.0(8) . . . . ?
N9 C31 C33 N11 4.8(11) . . . . ?
N9 C31 C33 N12 -177.7(7) . . . . ?
N10 C31 C33 N11 -173.6(8) . . . . ?
N10 C31 C33 N12 3.9(13) . . . . ?
N12 C34 C35 C36 0.8(15) . . . . ?
C1 N1 C7 N2 -1.5(9) . . . . ?
C1 N1 C7 C9 173.8(7) . . . . ?
C1 C2 C3 C4 1.4(13) . . . . ?
C2 C1 C6 N2 178.9(8) . . . . ?
C2 C1 C6 C5 1.2(13) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C3 C4 C5 C6 1.6(14) . . . . ?
C4 C5 C6 N2 -178.4(8) . . . . ?
C4 C5 C6 C1 -1.4(13) . . . . ?
C6 N2 C7 N1 1.2(9) . . . . ?
C6 N2 C7 C9 -173.7(8) . . . . ?
C6 C1 C2 C3 -1.2(13) . . . . ?
C7 N1 C1 C2 -178.2(9) . . . . ?
C7 N1 C1 C6 1.2(9) . . . . ?
C7 N2 C6 C1 -0.4(9) . . . . ?
C7 N2 C6 C5 177.0(9) . . . . ?
C8 N2 C6 C1 180.0(8) . . . . ?
C8 N2 C6 C5 -2.6(15) . . . . ?
C8 N2 C7 N1 -179.2(8) . . . . ?
C8 N2 C7 C9 5.9(14) . . . . ?
C9 N3 C12 C11 2.1(14) . . . . ?
C9 N4 C10 C11 -3.7(17) . . . . ?
C10 N4 C9 N3 4.2(15) . . . . ?
C10 N4 C9 C7 178.3(9) . . . . ?
C10 C11 C12 N3 -2.0(18) . . . . ?
C12 N3 C9 N4 -3.4(14) . . . . ?
C12 N3 C9 C7 -177.8(8) . . . . ?
C13 N5 C19 N6 2.1(9) . . . . ?
C13 N5 C19 C21 178.0(7) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C14 C13 C18 N6 177.4(7) . . . . ?
C14 C13 C18 C17 0.5(13) . . . . ?
C14 C15 C16 C17 1.5(13) . . . . ?
C15 C16 C17 C18 -1.6(12) . . . . ?
C16 C17 C18 N6 -175.5(8) . . . . ?
C16 C17 C18 C13 0.6(13) . . . . ?
C18 N6 C19 N5 -1.5(9) . . . . ?
C18 N6 C19 C21 -177.0(8) . . . . ?
C18 C13 C14 C15 -0.7(11) . . . . ?
C19 N5 C13 C14 -177.9(8) . . . . ?
C19 N5 C13 C18 -1.8(9) . . . . ?
C19 N6 C18 C13 0.3(8) . . . . ?
C19 N6 C18 C17 176.9(8) . . . . ?
C20 N6 C18 C13 -177.8(8) . . . . ?
C20 N6 C18 C17 -1.1(14) . . . . ?
C20 N6 C19 N5 176.4(8) . . . . ?
C20 N6 C19 C21 0.9(14) . . . . ?
C21 N7 C24 C23 2.4(12) . . . . ?
C21 N8 C22 C23 3.2(12) . . . . ?
C22 N8 C21 N7 -3.2(13) . . . . ?
C22 N8 C21 C19 172.9(8) . . . . ?
C22 C23 C24 N7 -2.3(12) . . . . ?
C24 N7 C21 N8 0.4(13) . . . . ?
C24 N7 C21 C19 -176.0(7) . . . . ?
C25 N9 C31 N10 -1.4(9) . . . . ?
C25 N9 C31 C33 180.0(7) . . . . ?
C25 C26 C27 C28 0.9(13) . . . . ?
C26 C25 C30 N10 -177.4(7) . . . . ?
C26 C25 C30 C29 1.3(13) . . . . ?
C26 C27 C28 C29 -2.7(14) . . . . ?
C27 C28 C29 C30 3.6(13) . . . . ?
C28 C29 C30 N10 175.5(8) . . . . ?
C28 C29 C30 C25 -3.0(13) . . . . ?
C30 N10 C31 N9 2.2(9) . . . . ?
C30 N10 C31 C33 -179.4(8) . . . . ?
C30 C25 C26 C27 -0.2(12) . . . . ?
C31 N9 C25 C26 178.5(9) . . . . ?
C31 N9 C25 C30 0.0(9) . . . . ?
C31 N10 C30 C25 -2.0(9) . . . . ?
C31 N10 C30 C29 179.4(8) . . . . ?
C32 N10 C30 C25 179.0(7) . . . . ?
C32 N10 C30 C29 0.4(13) . . . . ?
C32 N10 C31 N9 -179.0(7) . . . . ?
C32 N10 C31 C33 -0.5(14) . . . . ?
C33 N11 C36 C35 0.3(12) . . . . ?
C33 N12 C34 C35 2.6(13) . . . . ?
C34 N12 C33 N11 -5.0(12) . . . . ?
C34 N12 C33 C31 177.8(7) . . . . ?
C34 C35 C36 N11 -2.4(14) . . . . ?
C36 N11 C33 N12 3.8(12) . . . . ?
C36 N11 C33 C31 -179.0(7) . . . . ?
Ni2 N13 C37 C38 -2.2(14) . . . . ?
Ni2 N13 C37 C42 176.0(7) . . . . ?
Ni2 N13 C43 N14 -177.8(5) . . . . ?
Ni2 N13 C43 C45 -3.8(10) . . . . ?
Ni2 N15 C45 N16 179.1(7) . . . . ?
Ni2 N15 C45 C43 -1.8(8) . . . . ?
Ni2 N15 C48 C47 -175.7(6) . . . . ?
Ni2 N17 C49 C50 12.8(14) . . . . ?
Ni2 N17 C49 C54 -166.6(6) . . . . ?
Ni2 N17 C55 N18 171.9(5) . . . . ?
Ni2 N17 C55 C57 -8.5(8) . . . . ?
Ni2 N19 C57 N20 -174.8(7) . . . . ?
Ni2 N19 C57 C55 6.6(8) . . . . ?
Ni2 N19 C60 C59 173.6(6) . . . . ?
Ni2 N21A C61A C62A -5(2) . . . . ?
Ni2 N21A C61A C66A 173.8(12) . . . . ?
Ni2 N21A C67A N22A -178.7(11) . . . . ?
Ni2 N21A C67A C69A 0(2) . . . . ?
Ni2 N23A C69A N24A 168.7(11) . . . . ?
Ni2 N23A C69A C67A -9.7(17) . . . . ?
Ni2 N23A C72A C71A -162.7(13) . . . . ?
Ni2 N21B C61B C62B 25(3) . . . . ?
Ni2 N21B C61B C66B -150.9(15) . . . . ?
Ni2 N21B C67B N22B 157.4(15) . . . . ?
Ni2 N21B C67B C69B -17(3) . . . . ?
Ni2 N23B C69B N24B 177.2(15) . . . . ?
Ni2 N23B C69B C67B -6(2) . . . . ?
Ni2 N23B C72B C71B 179.0(14) . . . . ?
N13 Ni2 N21B C61B -9.3(19) . . . . ?
N13 Ni2 N21B C67B -160.0(16) . . . . ?
N13 C37 C38 C39 177.7(8) . . . . ?
N13 C37 C42 N14 1.4(9) . . . . ?
N13 C37 C42 C41 -180.0(8) . . . . ?
N13 C43 C45 N15 3.8(11) . . . . ?
N13 C43 C45 N16 -177.1(7) . . . . ?
N14 C43 C45 N15 176.8(8) . . . . ?
N14 C43 C45 N16 -4.0(13) . . . . ?
N15 Ni2 N21B C61B 69.2(18) . . . . ?
N15 Ni2 N21B C67B -81.5(17) . . . . ?
N16 C46 C47 C48 -1.5(13) . . . . ?
N17 Ni2 N21B C61B -168.3(12) . . . . ?
N17 Ni2 N21B C67B 41(3) . . . . ?
N17 C49 C50 C51 -177.8(8) . . . . ?
N17 C49 C54 N18 -0.7(8) . . . . ?
N17 C49 C54 C53 -179.1(7) . . . . ?
N17 C55 C57 N19 1.4(10) . . . . ?
N17 C55 C57 N20 -177.3(7) . . . . ?
N18 C55 C57 N19 -179.1(7) . . . . ?
N18 C55 C57 N20 2.2(12) . . . . ?
N19 Ni2 N21B C61B -106.8(18) . . . . ?
N19 Ni2 N21B C67B 102.6(16) . . . . ?
N20 C58 C59 C60 -1.4(13) . . . . ?
C37 N13 C43 N14 0.2(9) . . . . ?
C37 N13 C43 C45 174.1(7) . . . . ?
C37 C38 C39 C40 -0.4(14) . . . . ?
C38 C37 C42 N14 179.8(7) . . . . ?
C38 C37 C42 C41 -1.5(13) . . . . ?
C38 C39 C40 C41 3.3(16) . . . . ?
C39 C40 C41 C42 -5.1(16) . . . . ?
C40 C41 C42 N14 -177.5(10) . . . . ?
C40 C41 C42 C37 4.3(14) . . . . ?
C42 N14 C43 N13 0.7(10) . . . . ?
C42 N14 C43 C45 -172.7(8) . . . . ?
C42 C37 C38 C39 -0.4(12) . . . . ?
C43 N13 C37 C38 -179.3(8) . . . . ?
C43 N13 C37 C42 -1.0(9) . . . . ?
C43 N14 C42 C37 -1.2(9) . . . . ?
C43 N14 C42 C41 -179.6(10) . . . . ?
C44 N14 C42 C37 177.0(8) . . . . ?
C44 N14 C42 C41 -1.4(16) . . . . ?
C44 N14 C43 N13 -177.5(8) . . . . ?
C44 N14 C43 C45 9.1(14) . . . . ?
C45 N15 C48 C47 -1.4(11) . . . . ?
C45 N16 C46 C47 3.6(12) . . . . ?
C46 N16 C45 N15 -5.1(12) . . . . ?
C46 N16 C45 C43 175.9(7) . . . . ?
C46 C47 C48 N15 0.3(12) . . . . ?
C48 N15 C45 N16 4.1(12) . . . . ?
C48 N15 C45 C43 -176.8(7) . . . . ?
C49 N17 C55 N18 1.3(8) . . . . ?
C49 N17 C55 C57 -179.2(6) . . . . ?
C49 C50 C51 C52 -2.9(12) . . . . ?
C50 C49 C54 N18 179.8(6) . . . . ?
C50 C49 C54 C53 1.4(11) . . . . ?
C50 C51 C52 C53 1.4(13) . . . . ?
C51 C52 C53 C54 1.5(13) . . . . ?
C52 C53 C54 N18 179.2(8) . . . . ?
C52 C53 C54 C49 -2.8(12) . . . . ?
C54 N18 C55 N17 -1.7(8) . . . . ?
C54 N18 C55 C57 178.8(7) . . . . ?
C54 C49 C50 C51 1.6(11) . . . . ?
C55 N17 C49 C50 179.1(8) . . . . ?
C55 N17 C49 C54 -0.3(8) . . . . ?
C55 N18 C54 C49 1.4(8) . . . . ?
C55 N18 C54 C53 179.6(8) . . . . ?
C56 N18 C54 C49 -179.7(7) . . . . ?
C56 N18 C54 C53 -1.5(13) . . . . ?
C56 N18 C55 N17 179.5(7) . . . . ?
C56 N18 C55 C57 0.0(13) . . . . ?
C57 N19 C60 C59 -3.1(11) . . . . ?
C57 N20 C58 C59 0.6(13) . . . . ?
C58 N20 C57 N19 -1.1(13) . . . . ?
C58 N20 C57 C55 177.4(8) . . . . ?
C58 C59 C60 N19 2.7(13) . . . . ?
C60 N19 C57 N20 2.4(11) . . . . ?
C60 N19 C57 C55 -176.3(7) . . . . ?
N21A C61A C62A C63A -179.6(15) . . . . ?
N21A C61A C66A N22A 3.0(17) . . . . ?
N21A C61A C66A C65A -179.0(15) . . . . ?
N21A C67A C69A N23A 7(2) . . . . ?
N21A C67A C69A N24A -171.5(14) . . . . ?
N22A C67A C69A N23A -174.1(16) . . . . ?
N22A C67A C69A N24A 7(3) . . . . ?
N24A C70A C71A C72A 1(3) . . . . ?
C61A N21A C67A N22A -3.3(19) . . . . ?
C61A N21A C67A C69A 175.8(15) . . . . ?
C61A C62A C63A C64A -1(3) . . . . ?
C62A C61A C66A N22A -178.1(15) . . . . ?
C62A C61A C66A C65A 0(2) . . . . ?
C62A C63A C64A C65A -2(3) . . . . ?
C63A C64A C65A C66A 4(2) . . . . ?
C64A C65A C66A N22A 174.9(18) . . . . ?
C64A C65A C66A C61A -3(2) . . . . ?
C66A N22A C67A N21A 5(2) . . . . ?
C66A N22A C67A C69A -173.8(18) . . . . ?
C66A C61A C62A C63A 2(2) . . . . ?
C67A N21A C61A C62A -178.7(17) . . . . ?
C67A N21A C61A C66A 0.2(16) . . . . ?
C67A N22A C66A C61A -4.8(18) . . . . ?
C67A N22A C66A C65A 177.4(18) . . . . ?
C68A N22A C66A C61A -175.3(14) . . . . ?
C68A N22A C66A C65A 7(3) . . . . ?
C68A N22A C67A N21A 176.1(15) . . . . ?
C68A N22A C67A C69A -3(3) . . . . ?
C69A N23A C72A C71A -2(3) . . . . ?
C69A N24A C70A C71A 2(3) . . . . ?
C70A N24A C69A N23A -5(2) . . . . ?
C70A N24A C69A C67A 173.5(17) . . . . ?
C70A C71A C72A N23A -1(3) . . . . ?
C72A N23A C69A N24A 5(2) . . . . ?
C72A N23A C69A C67A -173.6(18) . . . . ?
N21B C61B C62B C63B -177(2) . . . . ?
N21B C61B C66B N22B -2(2) . . . . ?
N21B C61B C66B C65B 174(2) . . . . ?
N21B C67B C69B N23B 15(3) . . . . ?
N21B C67B C69B N24B -168.3(19) . . . . ?
N22B C67B C69B N23B -158(2) . . . . ?
N22B C67B C69B N24B 19(4) . . . . ?
N23B Ni2 N21B C61B 160.1(19) . . . . ?
N23B Ni2 N21B C67B 9.5(17) . . . . ?
N24B C70B C71B C72B 1(3) . . . . ?
C61B N21B C67B N22B -2(3) . . . . ?
C61B N21B C67B C69B -176(2) . . . . ?
C61B C62B C63B C64B 7(4) . . . . ?
C62B C61B C66B N22B -179(2) . . . . ?
C62B C61B C66B C65B -2(4) . . . . ?
C62B C63B C64B C65B -9(3) . . . . ?
C63B C64B C65B C66B 5(3) . . . . ?
C64B C65B C66B N22B 176(2) . . . . ?
C64B C65B C66B C61B 0(4) . . . . ?
C66B N22B C67B N21B 0(3) . . . . ?
C66B N22B C67B C69B 174(2) . . . . ?
C66B C61B C62B C63B -1(3) . . . . ?
C67B N21B C61B C62B 179(2) . . . . ?
C67B N21B C61B C66B 2(2) . . . . ?
C67B N22B C66B C61B 1(2) . . . . ?
C67B N22B C66B C65B -175(3) . . . . ?
C68B N22B C66B C61B 179.8(16) . . . . ?
C68B N22B C66B C65B 4(4) . . . . ?
C68B N22B C67B N21B -178.4(18) . . . . ?
C68B N22B C67B C69B -5(4) . . . . ?
C69B N23B C72B C71B -6(3) . . . . ?
C69B N24B C70B C71B -5(3) . . . . ?
C70B N24B C69B N23B 4(3) . . . . ?
C70B N24B C69B C67B -172(2) . . . . ?
C70B C71B C72B N23B 6(3) . . . . ?
C72B N23B C69B N24B 1(3) . . . . ?
C72B N23B C69B C67B 178(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.713
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.664(2)
2 0.336(2)

####################################################################### 
# 
# 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_7_FeL6BF4
_database_code_depnum_ccdc_archive 'CCDC 2041624'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H30 Fe N12, 2(B F4), 0.5(C5 H12 O), 0.2(C2 H3 N), 0.3(C2 N)'
_chemical_formula_sum            'C39.50 H36.60 B2 F8 Fe N12.50 O0.50'
_chemical_formula_weight         923.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38.5 H36 B2 F8 Fe N12 O0.5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8247(6)
_cell_length_b                   12.9758(6)
_cell_length_c                   14.7202(6)
_cell_angle_alpha                77.760(4)
_cell_angle_beta                 83.510(4)
_cell_angle_gamma                74.276(4)
_cell_volume                     2120.94(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5439
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      68.7860
_cell_measurement_theta_min      3.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.579
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             946
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0333
0 0 -1 0.0173
-2 -1 -1 0.0731
1 1 1 0.0438
3 -2 0 0.1545
-3 2 0 0.1545
-4 -7 -6 0.0301

_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 0.0016 0.9992 -0.0995 -0.0336 0.0212
0.0005 -0.0016 -0.9992 0.0995 0.0336 -0.0212
-1.9967 -1.0007 -0.9962 -0.0040 0.2656 0.0641
0.9979 1.0008 0.9973 -0.0173 -0.1701 0.0295
2.9975 -1.9988 -0.0015 -0.0580 -0.2050 -0.4845
-2.9975 1.9988 0.0015 0.0580 0.2050 0.4845
-3.9890 -7.0040 -5.9850 0.0855 0.8701 -0.4659

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16085
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         69.825
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  -5.00   1.00    5.00    --  -38.19 125.00 120.00   59
  2  ω   -114.00  -8.00   1.00    5.00    --  -38.19 -38.00-120.00  106
  3  ω   -110.00 -10.00   1.00    5.00    --  -38.19 -57.00   0.00  100
  4  ω      1.00  36.00   1.00    5.00    --   38.19 -99.00 120.00   35
  5  ω     51.00  97.00   1.00    5.00    --   38.19-125.00-120.00   46
  6  ω     72.00 176.00   1.00   20.00    --  100.00  45.00 150.00  104
  7  ω     67.00 172.00   1.00   20.00    --  100.00  30.00 -90.00  105
  8  ω     99.00 129.00   1.00   20.00    --  100.00 -45.00  60.00   30
  9  ω    148.00 177.00   1.00   20.00    --  100.00 111.00  90.00   29
 10  ω    106.00 142.00   1.00   20.00    --  100.00 111.00  90.00   36
 11  ω    102.00 160.00   1.00   20.00    --  100.00 111.00 -30.00   58
 12  ω     60.00 141.00   1.00   20.00    --  100.00 178.00 150.00   81
 13  ω    112.00 138.00   1.00   20.00    --  100.00 178.00 120.00   26
 14  ω     19.00 113.00   1.00   20.00    --  100.00-111.00 120.00   94
 15  ω     58.00  84.00   1.00   20.00    --  100.00 178.00 120.00   26
 16  ω     21.00 112.00   1.00   20.00    --  100.00-111.00 -30.00   91
 17  ω     83.00 137.00   1.00   20.00    --  100.00 178.00 -90.00   54
 18  ω     76.00 131.00   1.00   20.00    --  100.00 -45.00 -90.00   55
 19  ω     99.00 151.00   1.00   20.00    --  100.00 178.00 -30.00   52
 20  ω     60.00 133.00   1.00   20.00    --  100.00 -61.00  30.00   73
 21  ω     17.00  44.00   1.00   20.00    --  100.00 -94.00   0.00   27
 22  ω     83.00 139.00   1.00   20.00    --  100.00 178.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212084000
_diffrn_orient_matrix_UB_12      0.0608976000
_diffrn_orient_matrix_UB_13      -0.0996912000
_diffrn_orient_matrix_UB_21      -0.0957208000
_diffrn_orient_matrix_UB_22      -0.0409809000
_diffrn_orient_matrix_UB_23      -0.0336239000
_diffrn_orient_matrix_UB_31      -0.0936546000
_diffrn_orient_matrix_UB_32      0.1019442000
_diffrn_orient_matrix_UB_33      0.0209668000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6203
_reflns_number_total             7746
_reflns_odcompleteness_completeness 99.89
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.027
_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)+(0.1144P)²+0.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C5S, C38}
3. Restrained distances
 C1A-C1B
 1.456 with sigma of 0.01
 C1A-N1
 1.137 with sigma of 0.01
 N1-C1A
 1.14 with sigma of 0.02
 C1C-N13
 1.137 with sigma of 0.01
 C1B-N1
 2.593 with sigma of 0.02
 C1C-C1D
 1.456 with sigma of 0.01
 C1D-N13
 2.593 with sigma of 0.02
 N13-C1C
 1.14 with sigma of 0.02
 N13-C1D
 2.59 with sigma of 0.04
 N1-C1B
 2.59 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N1 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N13 \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(F7B) = Uanis(F7A)
Uanis(F8B) = Uanis(F8A)
Uanis(F6B) = Uanis(F6A)
Uiso(C5S) = Uiso(C38)
Uiso(N37) = Uiso(C39) = Uiso(C38)
Uiso(N1) = Uiso(C1A) = Uiso(C1B) = Uiso(C1D) = Uiso(C1C) = Uiso(N13)
5. Rigid body (RIGU) restrains
 N13, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(1)
 Fixed Sof: O2S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C3S(0.5) C4S(0.5)
 H4SA(0.5) H4SB(0.5) H4SC(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5) C6S(0.5)
 H6SA(0.5) H6SB(0.5) H6SC(0.5) N37(0.2) C38(0.2) C39(0.2) H39A(0.2) H39B(0.2)
 H39C(0.2) N1(0.15) C1A(0.15) C1B(0.15) N13(0.15) C1C(0.15) C1D(0.15)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C1(H1), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
 C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
7.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C1S(H1SA,H1SB,
 H1SC), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,H6SC), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.71821(4) 0.68491(4) 0.66596(3) 0.05179(17) Uani 1 1 d . . . . .
N14 N 0.8982(2) 0.6101(2) 0.68058(18) 0.0568(6) Uani 1 1 d . . . . .
N2 N 1.0479(2) 0.4627(2) 0.6722(2) 0.0634(7) Uani 1 1 d . . . . .
N3 N 0.7516(2) 0.5564(2) 0.58836(18) 0.0581(6) Uani 1 1 d . . . . .
N4 N 0.9019(3) 0.4049(2) 0.5483(2) 0.0706(8) Uani 1 1 d . . . . .
N5 N 0.7325(2) 0.8037(2) 0.54655(18) 0.0564(6) Uani 1 1 d . . . . .
N6 N 0.6549(3) 0.8985(2) 0.4127(2) 0.0640(7) Uani 1 1 d . . . . .
N7 N 0.5411(2) 0.7427(2) 0.62177(19) 0.0593(6) Uani 1 1 d . . . . .
N8 N 0.4256(3) 0.8685(3) 0.5034(2) 0.0689(7) Uani 1 1 d . . . . .
N9 N 0.6983(2) 0.7762(2) 0.7683(2) 0.0600(6) Uani 1 1 d . . . . .
N10 N 0.6548(3) 0.7928(3) 0.9165(2) 0.0783(9) Uani 1 1 d . . . . .
N11 N 0.6722(3) 0.5775(2) 0.7887(2) 0.0634(7) Uani 1 1 d . . . . .
N12 N 0.6463(4) 0.5594(3) 0.9526(2) 0.0894(10) Uani 1 1 d . . . . .
C41 C 0.9903(3) 0.6167(3) 0.7277(2) 0.0618(8) Uani 1 1 d . . . . .
C2 C 1.0007(4) 0.6980(4) 0.7726(3) 0.0736(9) Uani 1 1 d . . . . .
H2 H 0.938037 0.761116 0.776067 0.088 Uiso 1 1 calc R U . . .
C3 C 1.1059(4) 0.6824(4) 0.8117(3) 0.0838(11) Uani 1 1 d . . . . .
H3 H 1.116830 0.736287 0.842176 0.101 Uiso 1 1 calc R U . . .
C4 C 1.1980(4) 0.5875(5) 0.8073(3) 0.0891(13) Uani 1 1 d . . . . .
H4 H 1.268717 0.579035 0.836063 0.107 Uiso 1 1 calc R U . . .
C5 C 1.1894(3) 0.5080(4) 0.7636(3) 0.0782(10) Uani 1 1 d . . . . .
H5 H 1.252130 0.444665 0.760957 0.094 Uiso 1 1 calc R U . . .
C6 C 1.0835(3) 0.5242(3) 0.7227(2) 0.0652(8) Uani 1 1 d . . . . .
C7 C 0.9370(3) 0.5177(2) 0.6484(2) 0.0580(7) Uani 1 1 d . . . . .
C8 C 1.1180(4) 0.3572(3) 0.6523(3) 0.0803(11) Uani 1 1 d . . . . .
H8A H 1.132460 0.362335 0.584834 0.120 Uiso 1 1 calc R U . . .
H8B H 1.075062 0.301406 0.677208 0.120 Uiso 1 1 calc R U . . .
H8C H 1.193249 0.337332 0.681624 0.120 Uiso 1 1 calc R U . . .
C9 C 0.8612(3) 0.4884(3) 0.5917(2) 0.0582(7) Uani 1 1 d . . . . .
C10 C 0.8244(4) 0.3868(3) 0.4971(3) 0.0747(10) Uani 1 1 d . . . . .
H10 H 0.849260 0.326846 0.465691 0.090 Uiso 1 1 calc R U . . .
C11 C 0.7130(4) 0.4494(3) 0.4880(3) 0.0762(10) Uani 1 1 d . . . . .
H11 H 0.660761 0.435395 0.450321 0.091 Uiso 1 1 calc R U . . .
C12 C 0.6783(3) 0.5349(3) 0.5358(3) 0.0683(8) Uani 1 1 d . . . . .
H12 H 0.600165 0.579715 0.531389 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8173(3) 0.8455(3) 0.4912(2) 0.0588(7) Uani 1 1 d . . . . .
C14 C 0.9314(3) 0.8411(3) 0.5086(3) 0.0702(9) Uani 1 1 d . . . . .
H14 H 0.963956 0.803027 0.566067 0.084 Uiso 1 1 calc R U . . .
C1 C 0.9959(4) 0.8940(4) 0.4397(3) 0.0827(11) Uani 1 1 d . . . . .
H1 H 1.074546 0.891497 0.449976 0.099 Uiso 1 1 calc R U . . .
C16 C 0.9488(4) 0.9513(3) 0.3549(3) 0.0830(11) Uani 1 1 d . . . . .
H16 H 0.996222 0.986428 0.308884 0.100 Uiso 1 1 calc R U . . .
C17 C 0.8357(4) 0.9577(3) 0.3369(3) 0.0808(11) Uani 1 1 d . . . . .
H17 H 0.803309 0.996631 0.279564 0.097 Uiso 1 1 calc R U . . .
C18 C 0.7705(3) 0.9044(3) 0.4068(3) 0.0642(8) Uani 1 1 d . . . . .
C19 C 0.6363(3) 0.8395(2) 0.4978(2) 0.0560(7) Uani 1 1 d . . . . .
C20 C 0.5722(4) 0.9456(4) 0.3382(3) 0.0879(13) Uani 1 1 d . . . . .
H20A H 0.615326 0.968572 0.279937 0.132 Uiso 1 1 calc R U . . .
H20B H 0.513071 1.008845 0.355151 0.132 Uiso 1 1 calc R U . . .
H20C H 0.533138 0.890810 0.330086 0.132 Uiso 1 1 calc R U . . .
C21 C 0.5266(3) 0.8160(3) 0.5410(2) 0.0584(7) Uani 1 1 d . . . . .
C22 C 0.3297(3) 0.8437(3) 0.5502(3) 0.0768(10) Uani 1 1 d . . . . .
H22 H 0.255233 0.878910 0.525267 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3337(3) 0.7704(3) 0.6321(3) 0.0752(10) Uani 1 1 d . . . . .
H23 H 0.264102 0.754465 0.663929 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4429(3) 0.7202(3) 0.6669(3) 0.0669(8) Uani 1 1 d . . . . .
H24 H 0.448703 0.668837 0.723800 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7004(3) 0.8804(3) 0.7757(3) 0.0632(8) Uani 1 1 d . . . . .
C26 C 0.7255(3) 0.9665(3) 0.7085(3) 0.0684(9) Uani 1 1 d . . . . .
H26 H 0.746189 0.959244 0.645468 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7190(4) 1.0617(3) 0.7375(3) 0.0792(11) Uani 1 1 d . . . . .
H27 H 0.734550 1.122076 0.693515 0.095 Uiso 1 1 calc R U . A 3
C28 C 0.6901(4) 1.0718(4) 0.8296(4) 0.0915(13) Uani 1 1 d . . . B 3
H28 H 0.686754 1.139235 0.846739 0.110 Uiso 1 1 calc R U . B 3
C29 C 0.6661(5) 0.9885(4) 0.8973(4) 0.0907(12) Uani 1 1 d . . . . .
H29 H 0.645956 0.996636 0.960172 0.109 Uiso 1 1 calc R U . B 3
C30 C 0.6729(4) 0.8919(3) 0.8686(3) 0.0733(9) Uani 1 1 d . . . . .
C31 C 0.6712(3) 0.7279(3) 0.8536(3) 0.0655(8) Uani 1 1 d . . . . .
C32 C 0.6180(6) 0.7703(4) 1.0158(3) 0.1046(16) Uani 1 1 d . . . . .
H32A H 0.687397 0.734677 1.052051 0.157 Uiso 1 1 calc R U . . .
H32B H 0.564701 0.722241 1.025758 0.157 Uiso 1 1 calc R U . . .
H32C H 0.577264 0.838933 1.035985 0.157 Uiso 1 1 calc R U . . .
C33 C 0.6622(3) 0.6145(3) 0.8682(3) 0.0666(8) Uani 1 1 d . . . . .
C34 C 0.6376(5) 0.4563(4) 0.9578(4) 0.0958(14) Uani 1 1 d . . . . .
H34 H 0.627931 0.412720 1.017268 0.115 Uiso 1 1 calc R U . . .
C35 C 0.6422(4) 0.4132(3) 0.8803(4) 0.0880(12) Uani 1 1 d . . . . .
H35 H 0.632490 0.341963 0.884793 0.106 Uiso 1 1 calc R U . . .
C36 C 0.6611(4) 0.4759(3) 0.7965(3) 0.0741(10) Uani 1 1 d . . . . .
H36 H 0.666703 0.446784 0.741675 0.089 Uiso 1 1 calc R U . . .
F1 F 0.3913(4) 0.7365(3) 0.8698(2) 0.1435(14) Uani 1 1 d . . . . .
F2 F 0.3922(4) 0.9102(4) 0.8662(3) 0.1644(18) Uani 1 1 d . . . . .
F3 F 0.3104(4) 0.8176(2) 0.98686(19) 0.1216(11) Uani 1 1 d . . . . .
F4 F 0.2240(4) 0.8714(3) 0.8521(3) 0.1561(17) Uani 1 1 d . . . . .
B1 B 0.3310(6) 0.8353(4) 0.8932(3) 0.0857(14) Uani 1 1 d . . . . .
B2 B 0.5010(4) 0.3507(4) 0.6783(4) 0.0779(12) Uani 1 1 d . . . . .
F5 F 0.4720(2) 0.46425(18) 0.6639(2) 0.0924(7) Uani 1 1 d . . . . .
F6A F 0.412(2) 0.3081(15) 0.7095(15) 0.1272(15) Uani 0.202(5) 1 d . . P C 1
F7A F 0.5828(14) 0.3005(12) 0.7349(18) 0.1257(17) Uani 0.202(5) 1 d . . P C 1
F8A F 0.539(3) 0.3248(15) 0.5916(19) 0.158(3) Uani 0.202(5) 1 d . . P C 1
F6B F 0.4628(5) 0.3126(4) 0.7678(3) 0.1272(15) Uani 0.798(5) 1 d . . P C 2
F7B F 0.6203(3) 0.3153(3) 0.6749(4) 0.1257(17) Uani 0.798(5) 1 d . . P C 2
F8B F 0.4428(7) 0.3174(3) 0.6209(4) 0.158(3) Uani 0.798(5) 1 d . . P C 2
O2S O 1.1360(6) 0.2451(6) 0.8689(5) 0.0982(19) Uani 0.5 1 d . . P D 1
C1S C 1.2169(10) 0.1534(9) 0.8444(8) 0.104(3) Uani 0.5 1 d . . P D 1
H1SA H 1.272649 0.176497 0.794970 0.155 Uiso 0.5 1 calc R U P D 1
H1SB H 1.175047 0.108747 0.822069 0.155 Uiso 0.5 1 calc R U P D 1
H1SC H 1.259677 0.110500 0.898925 0.155 Uiso 0.5 1 calc R U P D 1
C3S C 1.0225(10) 0.2251(11) 0.9158(7) 0.095(3) Uani 0.5 1 d . . P D 1
C4S C 0.9622(10) 0.3449(11) 0.9289(10) 0.125(4) Uani 0.5 1 d . . P D 1
H4SA H 1.018952 0.374870 0.951568 0.188 Uiso 0.5 1 calc R U P D 1
H4SB H 0.894733 0.345037 0.974136 0.188 Uiso 0.5 1 calc R U P D 1
H4SC H 0.935271 0.389684 0.869053 0.188 Uiso 0.5 1 calc R U P D 1
C5S C 0.9478(10) 0.2025(9) 0.8556(8) 0.130(3) Uiso 0.5 1 d . . P D 1
H5SA H 0.924564 0.265807 0.805608 0.195 Uiso 0.5 1 calc R U P D 1
H5SB H 0.877399 0.187159 0.891775 0.195 Uiso 0.5 1 calc R U P D 1
H5SC H 0.990745 0.138979 0.828657 0.195 Uiso 0.5 1 calc R U P D 1
C6S C 1.0470(12) 0.1540(11) 1.0073(8) 0.133(5) Uani 0.5 1 d . . P D 1
H6SA H 1.084197 0.079092 0.998837 0.199 Uiso 0.5 1 calc R U P D 1
H6SB H 0.973105 0.155842 1.045265 0.199 Uiso 0.5 1 calc R U P D 1
H6SC H 1.099989 0.179633 1.038642 0.199 Uiso 0.5 1 calc R U P D 1
N37 N 0.976(3) 0.120(3) 0.910(2) 0.130(3) Uiso 0.2 1 d . . P E 2
C38 C 0.9478(10) 0.2025(9) 0.8556(8) 0.130(3) Uiso 0.2 1 d . . P E 2
C39 C 0.900(4) 0.277(3) 0.788(3) 0.130(3) Uiso 0.2 1 d . . P E 2
H39A H 0.936911 0.258321 0.728822 0.195 Uiso 0.2 1 calc R U P E 2
H39B H 0.911571 0.347119 0.794190 0.195 Uiso 0.2 1 calc R U P E 2
H39C H 0.815779 0.281614 0.790753 0.195 Uiso 0.2 1 calc R U P E 2
N1 N 1.043(5) 0.267(4) 0.922(4) 0.145(8) Uiso 0.15 1 d D U P F 3
C1A C 1.036(5) 0.341(4) 0.955(4) 0.145(8) Uiso 0.15 1 d D U P F 3
C1B C 0.995(5) 0.453(4) 0.971(4) 0.145(8) Uiso 0.15 1 d D U P F 3
N13 N 0.950(4) 0.616(4) 1.020(3) 0.145(8) Uiso 0.15 1 d D U P G 4
C1C C 0.968(4) 0.537(4) 0.992(4) 0.145(8) Uiso 0.15 1 d D U P G 4
C1D C 0.951(5) 0.458(4) 0.940(4) 0.145(8) Uiso 0.15 1 d D U P G 4


_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 N14 2.101(3) . ?
Fe1 N3 2.143(3) . ?
Fe1 N5 2.102(3) . ?
Fe1 N7 2.150(3) . ?
Fe1 N9 2.063(3) . ?
Fe1 N11 2.150(3) . ?
N14 C41 1.386(4) . ?
N14 C7 1.329(4) . ?
N2 C6 1.369(5) . ?
N2 C7 1.357(4) . ?
N2 C8 1.465(5) . ?
N3 C9 1.355(4) . ?
N3 C12 1.342(5) . ?
N4 C9 1.325(5) . ?
N4 C10 1.346(5) . ?
N5 C13 1.374(4) . ?
N5 C19 1.335(4) . ?
N6 C18 1.382(5) . ?
N6 C19 1.352(4) . ?
N6 C20 1.471(5) . ?
N7 C21 1.351(4) . ?
N7 C24 1.342(4) . ?
N8 C21 1.321(5) . ?
N8 C22 1.339(5) . ?
N9 C25 1.387(4) . ?
N9 C31 1.325(5) . ?
N10 C30 1.388(5) . ?
N10 C31 1.344(5) . ?
N10 C32 1.469(5) . ?
N11 C33 1.338(5) . ?
N11 C36 1.339(5) . ?
N12 C33 1.317(5) . ?
N12 C34 1.355(6) . ?
C41 C2 1.396(5) . ?
C41 C6 1.401(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C7 C9 1.460(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.352(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 C18 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C1 1.376(6) . ?
C1 H1 0.9500 . ?
C1 C16 1.401(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C19 C21 1.458(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.365(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 C30 1.400(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(6) . ?
C31 C33 1.473(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.362(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(6) . ?
C36 H36 0.9500 . ?
F1 B1 1.382(7) . ?
F2 B1 1.333(6) . ?
F3 B1 1.353(6) . ?
F4 B1 1.385(7) . ?
B2 F5 1.394(5) . ?
B2 F6A 1.31(2) . ?
B2 F7A 1.29(2) . ?
B2 F8A 1.38(3) . ?
B2 F6B 1.376(7) . ?
B2 F7B 1.359(6) . ?
B2 F8B 1.349(7) . ?
O2S C1S 1.396(12) . ?
O2S C3S 1.500(13) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C3S C4S 1.567(18) . ?
C3S C5S 1.441(15) . ?
C3S C6S 1.472(17) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N37 C38 1.18(3) . ?
C38 C39 1.29(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N1 C1A 1.146(9) . ?
C1A C1B 1.468(10) . ?
C1B C1B 1.66(9) 2_767 ?
N13 C1C 1.151(9) . ?
N13 C1D 1.40(6) 2_767 ?
C1C C1C 1.05(8) 2_767 ?
C1C C1D 1.466(10) . ?
C1C C1D 1.49(8) 2_767 ?

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
N14 Fe1 N3 76.61(11) . . ?
N14 Fe1 N5 98.56(10) . . ?
N14 Fe1 N7 165.93(11) . . ?
N14 Fe1 N11 91.15(11) . . ?
N3 Fe1 N7 90.21(11) . . ?
N3 Fe1 N11 90.08(11) . . ?
N5 Fe1 N3 93.30(10) . . ?
N5 Fe1 N7 77.00(10) . . ?
N5 Fe1 N11 170.21(11) . . ?
N7 Fe1 N11 93.82(11) . . ?
N9 Fe1 N14 96.38(11) . . ?
N9 Fe1 N3 165.48(11) . . ?
N9 Fe1 N5 100.37(11) . . ?
N9 Fe1 N7 97.56(11) . . ?
N9 Fe1 N11 77.23(11) . . ?
C41 N14 Fe1 139.1(2) . . ?
C7 N14 Fe1 114.7(2) . . ?
C7 N14 C41 105.2(3) . . ?
C6 N2 C8 124.9(3) . . ?
C7 N2 C6 106.2(3) . . ?
C7 N2 C8 128.8(3) . . ?
C9 N3 Fe1 116.1(2) . . ?
C12 N3 Fe1 128.4(2) . . ?
C12 N3 C9 115.5(3) . . ?
C9 N4 C10 115.4(3) . . ?
C13 N5 Fe1 139.6(2) . . ?
C19 N5 Fe1 113.9(2) . . ?
C19 N5 C13 105.3(3) . . ?
C18 N6 C20 125.4(3) . . ?
C19 N6 C18 106.3(3) . . ?
C19 N6 C20 128.2(3) . . ?
C21 N7 Fe1 115.4(2) . . ?
C24 N7 Fe1 128.2(3) . . ?
C24 N7 C21 116.3(3) . . ?
C21 N8 C22 115.6(3) . . ?
C25 N9 Fe1 138.5(2) . . ?
C31 N9 Fe1 115.8(2) . . ?
C31 N9 C25 105.7(3) . . ?
C30 N10 C32 124.5(4) . . ?
C31 N10 C30 106.7(3) . . ?
C31 N10 C32 128.7(4) . . ?
C33 N11 Fe1 115.2(2) . . ?
C33 N11 C36 116.2(3) . . ?
C36 N11 Fe1 128.4(3) . . ?
C33 N12 C34 115.8(4) . . ?
N14 C41 C2 130.5(3) . . ?
N14 C41 C6 108.5(3) . . ?
C2 C41 C6 121.0(3) . . ?
C41 C2 H2 121.5 . . ?
C3 C2 C41 116.9(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.3(4) . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C41 107.0(3) . . ?
N2 C6 C5 131.1(4) . . ?
C5 C6 C41 121.9(4) . . ?
N14 C7 N2 113.1(3) . . ?
N14 C7 C9 118.9(3) . . ?
N2 C7 C9 128.0(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 112.7(3) . . ?
N4 C9 N3 126.5(3) . . ?
N4 C9 C7 120.8(3) . . ?
N4 C10 H10 118.3 . . ?
N4 C10 C11 123.4(4) . . ?
C11 C10 H10 118.3 . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.1(4) . . ?
C12 C11 H11 121.4 . . ?
N3 C12 C11 122.0(4) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N5 C13 C14 130.7(3) . . ?
N5 C13 C18 109.3(3) . . ?
C14 C13 C18 120.0(3) . . ?
C13 C14 H14 121.1 . . ?
C1 C14 C13 117.7(4) . . ?
C1 C14 H14 121.1 . . ?
C14 C1 H1 119.1 . . ?
C14 C1 C16 121.8(4) . . ?
C16 C1 H1 119.1 . . ?
C1 C16 H16 119.4 . . ?
C17 C16 C1 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 121.6 . . ?
C16 C17 C18 116.8(4) . . ?
C18 C17 H17 121.6 . . ?
N6 C18 C13 106.2(3) . . ?
N6 C18 C17 131.4(4) . . ?
C17 C18 C13 122.4(4) . . ?
N5 C19 N6 112.8(3) . . ?
N5 C19 C21 118.9(3) . . ?
N6 C19 C21 128.3(3) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 113.2(3) . . ?
N8 C21 N7 126.4(3) . . ?
N8 C21 C19 120.3(3) . . ?
N8 C22 H22 118.4 . . ?
N8 C22 C23 123.2(4) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 121.3 . . ?
C22 C23 C24 117.3(3) . . ?
C24 C23 H23 121.3 . . ?
N7 C24 C23 121.2(4) . . ?
N7 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N9 C25 C26 130.9(4) . . ?
N9 C25 C30 108.6(3) . . ?
C26 C25 C30 120.5(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.1(4) . . ?
C27 C26 H26 121.4 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.8(4) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 121.9 . . ?
C28 C29 C30 116.2(5) . . ?
C30 C29 H29 121.9 . . ?
N10 C30 C25 106.0(3) . . ?
C29 C30 N10 132.0(4) . . ?
C29 C30 C25 121.9(4) . . ?
N9 C31 N10 113.0(3) . . ?
N9 C31 C33 118.4(3) . . ?
N10 C31 C33 128.6(3) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 113.0(3) . . ?
N12 C33 N11 126.1(4) . . ?
N12 C33 C31 120.8(4) . . ?
N12 C34 H34 119.0 . . ?
N12 C34 C35 122.1(4) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.5(4) . . ?
C36 C35 H35 121.2 . . ?
N11 C36 C35 122.1(4) . . ?
N11 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
F1 B1 F4 109.3(5) . . ?
F2 B1 F1 111.7(6) . . ?
F2 B1 F3 110.4(5) . . ?
F2 B1 F4 109.5(4) . . ?
F3 B1 F1 107.2(4) . . ?
F3 B1 F4 108.7(5) . . ?
F6A B2 F5 114.0(9) . . ?
F6A B2 F8A 107.7(14) . . ?
F7A B2 F5 116.0(9) . . ?
F7A B2 F6A 105.2(13) . . ?
F7A B2 F8A 108.3(14) . . ?
F8A B2 F5 105.4(9) . . ?
F6B B2 F5 108.0(4) . . ?
F7B B2 F5 107.5(4) . . ?
F7B B2 F6B 106.2(5) . . ?
F8B B2 F5 110.2(4) . . ?
F8B B2 F6B 106.7(5) . . ?
F8B B2 F7B 117.8(6) . . ?
C1S O2S C3S 114.9(9) . . ?
O2S C1S H1SA 109.5 . . ?
O2S C1S H1SB 109.5 . . ?
O2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S C3S C4S 97.4(9) . . ?
C5S C3S O2S 114.3(8) . . ?
C5S C3S C4S 104.5(11) . . ?
C5S C3S C6S 119.8(12) . . ?
C6S C3S O2S 108.6(10) . . ?
C6S C3S C4S 109.7(10) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S C5S H5SA 109.5 . . ?
C3S C5S H5SB 109.5 . . ?
C3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C3S C6S H6SA 109.5 . . ?
C3S C6S H6SB 109.5 . . ?
C3S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N37 C38 C39 163(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C1A C1B 159(5) . . ?
C1C N13 C1D 71(5) . 2_767 ?
N13 C1C C1D 159(4) . . ?
N13 C1C C1D 62(4) . 2_767 ?
C1C C1C N13 130(7) 2_767 . ?
C1C C1C C1D 68(4) 2_767 2_767 ?
C1C C1C C1D 70(5) 2_767 . ?
C1D C1C C1D 138(3) . 2_767 ?
N13 C1D C1C 88(4) 2_767 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N14 C41 C2 -15.4(6) . . . . ?
Fe1 N14 C41 C6 166.3(2) . . . . ?
Fe1 N14 C7 N2 -170.0(2) . . . . ?
Fe1 N14 C7 C9 11.5(4) . . . . ?
Fe1 N3 C9 N4 -178.9(3) . . . . ?
Fe1 N3 C9 C7 -0.6(3) . . . . ?
Fe1 N3 C12 C11 178.8(3) . . . . ?
Fe1 N5 C13 C14 -19.3(6) . . . . ?
Fe1 N5 C13 C18 163.9(3) . . . . ?
Fe1 N5 C19 N6 -167.5(2) . . . . ?
Fe1 N5 C19 C21 14.9(4) . . . . ?
Fe1 N7 C21 N8 -174.9(3) . . . . ?
Fe1 N7 C21 C19 1.7(3) . . . . ?
Fe1 N7 C24 C23 175.1(3) . . . . ?
Fe1 N9 C25 C26 -4.0(6) . . . . ?
Fe1 N9 C25 C30 176.7(3) . . . . ?
Fe1 N9 C31 N10 -177.5(3) . . . . ?
Fe1 N9 C31 C33 2.2(4) . . . . ?
Fe1 N11 C33 N12 -172.9(3) . . . . ?
Fe1 N11 C33 C31 6.8(4) . . . . ?
Fe1 N11 C36 C35 173.7(3) . . . . ?
N14 C41 C2 C3 -178.3(3) . . . . ?
N14 C41 C6 N2 0.5(4) . . . . ?
N14 C41 C6 C5 179.7(3) . . . . ?
N14 C7 C9 N3 -7.3(4) . . . . ?
N14 C7 C9 N4 171.1(3) . . . . ?
N2 C7 C9 N3 174.4(3) . . . . ?
N2 C7 C9 N4 -7.1(5) . . . . ?
N4 C10 C11 C12 -1.2(6) . . . . ?
N5 C13 C14 C1 -178.1(4) . . . . ?
N5 C13 C18 N6 0.6(4) . . . . ?
N5 C13 C18 C17 179.1(3) . . . . ?
N5 C19 C21 N7 -11.1(4) . . . . ?
N5 C19 C21 N8 165.7(3) . . . . ?
N6 C19 C21 N7 171.8(3) . . . . ?
N6 C19 C21 N8 -11.4(5) . . . . ?
N8 C22 C23 C24 -0.1(6) . . . . ?
N9 C25 C26 C27 179.3(4) . . . . ?
N9 C25 C30 N10 0.2(4) . . . . ?
N9 C25 C30 C29 -178.8(4) . . . . ?
N9 C31 C33 N11 -6.1(5) . . . . ?
N9 C31 C33 N12 173.7(4) . . . . ?
N10 C31 C33 N11 173.6(4) . . . . ?
N10 C31 C33 N12 -6.6(6) . . . . ?
N12 C34 C35 C36 2.8(8) . . . . ?
C41 N14 C7 N2 0.8(4) . . . . ?
C41 N14 C7 C9 -177.7(3) . . . . ?
C41 C2 C3 C4 -0.9(6) . . . . ?
C2 C41 C6 N2 -178.0(3) . . . . ?
C2 C41 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 N2 178.0(4) . . . . ?
C4 C5 C6 C41 -0.9(5) . . . . ?
C6 N2 C7 N14 -0.5(4) . . . . ?
C6 N2 C7 C9 177.9(3) . . . . ?
C6 C41 C2 C3 -0.3(5) . . . . ?
C7 N14 C41 C2 177.5(4) . . . . ?
C7 N14 C41 C6 -0.7(3) . . . . ?
C7 N2 C6 C41 0.0(4) . . . . ?
C7 N2 C6 C5 -179.1(4) . . . . ?
C8 N2 C6 C41 -178.4(3) . . . . ?
C8 N2 C6 C5 2.5(6) . . . . ?
C8 N2 C7 N14 177.8(3) . . . . ?
C8 N2 C7 C9 -3.9(6) . . . . ?
C9 N3 C12 C11 -0.4(5) . . . . ?
C9 N4 C10 C11 1.2(6) . . . . ?
C10 N4 C9 N3 -0.9(5) . . . . ?
C10 N4 C9 C7 -179.0(3) . . . . ?
C10 C11 C12 N3 0.8(6) . . . . ?
C12 N3 C9 N4 0.5(5) . . . . ?
C12 N3 C9 C7 178.8(3) . . . . ?
C13 N5 C19 N6 2.3(4) . . . . ?
C13 N5 C19 C21 -175.2(3) . . . . ?
C13 C14 C1 C16 0.6(6) . . . . ?
C14 C13 C18 N6 -176.6(3) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
C14 C1 C16 C17 0.3(7) . . . . ?
C1 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 N6 177.1(4) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
C18 N6 C19 N5 -2.0(4) . . . . ?
C18 N6 C19 C21 175.3(3) . . . . ?
C18 C13 C14 C1 -1.6(5) . . . . ?
C19 N5 C13 C14 175.0(4) . . . . ?
C19 N5 C13 C18 -1.8(4) . . . . ?
C19 N6 C18 C13 0.8(4) . . . . ?
C19 N6 C18 C17 -177.5(4) . . . . ?
C20 N6 C18 C13 -177.7(4) . . . . ?
C20 N6 C18 C17 4.1(7) . . . . ?
C20 N6 C19 N5 176.4(4) . . . . ?
C20 N6 C19 C21 -6.3(6) . . . . ?
C21 N7 C24 C23 -0.4(5) . . . . ?
C21 N8 C22 C23 0.8(6) . . . . ?
C22 N8 C21 N7 -1.4(5) . . . . ?
C22 N8 C21 C19 -177.7(3) . . . . ?
C22 C23 C24 N7 -0.1(6) . . . . ?
C24 N7 C21 N8 1.2(5) . . . . ?
C24 N7 C21 C19 177.8(3) . . . . ?
C25 N9 C31 N10 0.2(4) . . . . ?
C25 N9 C31 C33 180.0(3) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C25 C30 N10 -179.1(3) . . . . ?
C26 C25 C30 C29 1.8(6) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 N10 -180.0(5) . . . . ?
C28 C29 C30 C25 -1.2(7) . . . . ?
C30 N10 C31 N9 -0.1(5) . . . . ?
C30 N10 C31 C33 -179.8(4) . . . . ?
C30 C25 C26 C27 -1.5(5) . . . . ?
C31 N9 C25 C26 179.0(4) . . . . ?
C31 N9 C25 C30 -0.3(4) . . . . ?
C31 N10 C30 C25 -0.1(4) . . . . ?
C31 N10 C30 C29 178.8(5) . . . . ?
C32 N10 C30 C25 -176.8(4) . . . . ?
C32 N10 C30 C29 2.1(8) . . . . ?
C32 N10 C31 N9 176.4(4) . . . . ?
C32 N10 C31 C33 -3.3(7) . . . . ?
C33 N11 C36 C35 -0.7(6) . . . . ?
C33 N12 C34 C35 -1.5(8) . . . . ?
C34 N12 C33 N11 -1.1(7) . . . . ?
C34 N12 C33 C31 179.1(4) . . . . ?
C34 C35 C36 N11 -1.6(7) . . . . ?
C36 N11 C33 N12 2.3(6) . . . . ?
C36 N11 C33 C31 -178.0(3) . . . . ?
C1S O2S C3S C4S -179.6(9) . . . . ?
C1S O2S C3S C5S -70.0(13) . . . . ?
C1S O2S C3S C6S 66.6(12) . . . . ?
N1 C1A C1B C1B -178(18) . . . 2_767 ?
N13 C1C C1D N13 -177(18) . . . 2_767 ?
N13 C1C C1D C1C -176(26) . . . 2_767 ?
C1C C1C C1D N13 -1(8) 2_767 . . 2_767 ?
C1D N13 C1C C1C 2(13) 2_767 . . 2_767 ?
C1D N13 C1C C1D 177(19) 2_767 . . . ?
C1D C1C C1D N13 -1(8) 2_767 . . 2_767 ?
C1D C1C C1D C1C 0.003(14) 2_767 . . 2_767 ?

_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_5_NiL6BF4
_database_code_depnum_ccdc_archive 'CCDC 2041620'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N12 Ni, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C38 H33 B2 F8 N13 Ni'
_chemical_formula_weight         904.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H34 B2 F8 N12 Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.42950(10)
_cell_length_b                   22.5937(3)
_cell_length_c                   18.8708(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9100(10)
_cell_angle_gamma                90
_cell_volume                     4005.62(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10349
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      68.8710
_cell_measurement_theta_min      2.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0672
1 0 0 0.1049
0 -1 0 0.1080
0 0 -1 0.0932
1 2 5 0.0725
0 -1 1 0.1151
0 5 -4 0.1133
1 1 -4 0.1067

_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.172
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9993 -0.0005 0.0019 0.1622 -0.0228 -0.0001
0.9993 0.0005 -0.0019 -0.1622 0.0228 0.0001
0.0006 -0.9992 0.0004 0.0084 0.0599 -0.0316
-0.0002 -0.0004 -0.9987 0.0016 -0.0384 -0.0721
0.9992 2.0011 4.9905 -0.1870 0.0953 0.4240
0.0008 -0.9988 0.9991 0.0068 0.0983 0.0405
-0.0037 4.9946 -3.9968 -0.0357 -0.4530 -0.1304
0.9979 0.9982 -3.9969 -0.1643 -0.1908 -0.2568

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17683
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.802
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -11.00   1.00    1.00    --  -38.13 -57.00 -30.00  105
  2  ω    -43.00  -8.00   1.00    1.00    --  -38.13 -38.00-150.00   35
  3  ω     35.00  95.00   1.00    1.00    --   38.13-125.00-120.00   60
  4  ω     38.00  66.00   1.00    1.00    --   38.13-125.00 150.00   28
  5  ω     77.00 103.00   1.00    4.00    --  100.00 178.00  90.00   26
  6  ω    108.00 175.00   1.00    4.00    --  100.00 111.00  60.00   67
  7  ω     29.00  62.00   1.00    4.00    --  100.00 -30.00-150.00   33
  8  ω     27.00  83.00   1.00    4.00    --  100.00 -94.00-150.00   56
  9  ω     85.00 151.00   1.00    4.00    --  100.00 178.00-120.00   66
 10  ω    107.00 178.00   1.00    4.00    --  100.00 111.00-180.00   71
 11  ω    111.00 170.00   1.00    4.00    --  100.00 111.00 150.00   59
 12  ω     73.00 131.00   1.00    4.00    --  100.00 -30.00-150.00   58
 13  ω     68.00 112.00   1.00    4.00    --  100.00-111.00 -90.00   44
 14  ω    101.00 139.00   1.00    4.00    --  100.00 111.00 -60.00   38
 15  ω     74.00 128.00   1.00    4.00    --  100.00 -45.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1623316000
_diffrn_orient_matrix_UB_12      -0.0085088000
_diffrn_orient_matrix_UB_13      -0.0015524000
_diffrn_orient_matrix_UB_21      0.0229445000
_diffrn_orient_matrix_UB_22      -0.0598687000
_diffrn_orient_matrix_UB_23      0.0385071000
_diffrn_orient_matrix_UB_31      0.0002051000
_diffrn_orient_matrix_UB_32      0.0316817000
_diffrn_orient_matrix_UB_33      0.0722184000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6669
_reflns_number_total             7352
_reflns_odcompleteness_completeness 99.92
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.057
_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)+(0.0535P)²+2.5689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F5A \\sim F5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
F6A \\sim F6B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
F2B \\sim F2A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F1A \\sim F1B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F4A \\sim F4B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F3A \\sim F3B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
3. Rigid body (RIGU) restrains
 F5A, B2, F8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7B, B2, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5B, B2, F8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7A, B2, F8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F6A, B2, F7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=1-FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=FVAR(1)
 Sof(F2A)=Sof(F1B)=Sof(F3B)=Sof(F4B)=1-FVAR(2)
 Sof(F1A)=Sof(F3A)=Sof(F4A)=Sof(F2B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.40888(3) 0.31678(2) 0.68157(2) 0.02818(10) Uani 1 1 d . . . . .
N1 N 0.55331(17) 0.24809(7) 0.69512(8) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.59462(19) 0.15427(7) 0.72742(9) 0.0343(4) Uani 1 1 d . . . . .
N3 N 0.29038(17) 0.25349(7) 0.73255(8) 0.0307(3) Uani 1 1 d . . . . .
N4 N 0.3122(2) 0.15979(8) 0.79011(9) 0.0407(4) Uani 1 1 d . . . . .
N5 N 0.45567(16) 0.35847(7) 0.77880(8) 0.0298(3) Uani 1 1 d . . . . .
N6 N 0.38889(18) 0.42418(7) 0.85820(9) 0.0337(4) Uani 1 1 d . . . . .
N7 N 0.25103(17) 0.38385(7) 0.67864(8) 0.0307(3) Uani 1 1 d . . . . .
N8 N 0.19833(19) 0.47406(8) 0.73638(10) 0.0407(4) Uani 1 1 d . . . . .
N9 N 0.51707(17) 0.37119(7) 0.61685(8) 0.0313(3) Uani 1 1 d . . . . .
N10 N 0.55953(18) 0.39823(8) 0.50702(9) 0.0334(4) Uani 1 1 d . . . . .
N11 N 0.34709(17) 0.28147(7) 0.57858(9) 0.0321(3) Uani 1 1 d . . . . .
N12 N 0.39993(19) 0.28921(8) 0.45845(9) 0.0370(4) Uani 1 1 d . . . . .
C1 C 0.6829(2) 0.23143(9) 0.67210(10) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.7780(2) 0.26217(10) 0.63289(11) 0.0373(4) Uani 1 1 d . . . . .
H2 H 0.762513 0.302383 0.619712 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8958(2) 0.23146(11) 0.61413(12) 0.0427(5) Uani 1 1 d . . . . .
H3 H 0.961710 0.250950 0.586737 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9211(2) 0.17234(11) 0.63427(12) 0.0437(5) Uani 1 1 d . . . . .
H4 H 1.003662 0.152958 0.620256 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8295(2) 0.14184(10) 0.67376(11) 0.0404(5) Uani 1 1 d . . . . .
H5 H 0.847228 0.101994 0.687950 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7089(2) 0.17239(9) 0.69203(10) 0.0335(4) Uani 1 1 d . . . . .
C7 C 0.5039(2) 0.20089(9) 0.72665(10) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.5752(3) 0.09331(10) 0.75146(13) 0.0482(6) Uani 1 1 d . . . . .
H8A H 0.487110 0.090646 0.775354 0.072 Uiso 1 1 calc R U . . .
H8B H 0.656101 0.081928 0.784717 0.072 Uiso 1 1 calc R U . . .
H8C H 0.569284 0.066618 0.710381 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3614(2) 0.20348(9) 0.75224(10) 0.0319(4) Uani 1 1 d . . . . .
C10 C 0.1784(3) 0.16655(10) 0.80845(12) 0.0452(5) Uani 1 1 d . . . . .
H10 H 0.138453 0.136017 0.835062 0.054 Uiso 1 1 calc R U . . .
C11 C 0.0967(2) 0.21561(10) 0.79047(11) 0.0413(5) Uani 1 1 d . . . . .
H11 H 0.002329 0.219295 0.803945 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1579(2) 0.25921(9) 0.75201(10) 0.0344(4) Uani 1 1 d . . . . .
H12 H 0.105052 0.293935 0.739100 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5341(2) 0.34801(9) 0.84320(11) 0.0332(4) Uani 1 1 d . . . . .
C14 C 0.6365(2) 0.30495(10) 0.86304(12) 0.0415(5) Uani 1 1 d . . . . .
H14 H 0.668854 0.277895 0.829413 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6884(3) 0.30354(12) 0.93376(13) 0.0509(6) Uani 1 1 d . . . . .
H15 H 0.757357 0.274576 0.949144 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6420(3) 0.34378(12) 0.98332(13) 0.0541(6) Uani 1 1 d . . . . .
H16 H 0.679261 0.340796 1.031580 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5445(3) 0.38735(11) 0.96456(12) 0.0459(5) Uani 1 1 d . . . . .
H17 H 0.514766 0.415010 0.998193 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4916(2) 0.38866(9) 0.89329(11) 0.0355(4) Uani 1 1 d . . . . .
C19 C 0.3704(2) 0.40356(8) 0.79055(10) 0.0295(4) Uani 1 1 d . . . . .
C20 C 0.3171(3) 0.47252(10) 0.89246(12) 0.0431(5) Uani 1 1 d . . . . .
H20A H 0.382434 0.506117 0.899961 0.065 Uiso 1 1 calc R U . . .
H20B H 0.288049 0.459014 0.938390 0.065 Uiso 1 1 calc R U . . .
H20C H 0.232932 0.484778 0.861956 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2659(2) 0.42273(8) 0.73299(10) 0.0307(4) Uani 1 1 d . . . . .
C22 C 0.1053(3) 0.48671(11) 0.68038(14) 0.0494(6) Uani 1 1 d . . . . .
H22 H 0.054855 0.523112 0.680428 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0797(3) 0.44976(11) 0.62350(13) 0.0486(6) Uani 1 1 d . . . . .
H23 H 0.012026 0.459484 0.585077 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1566(2) 0.39756(10) 0.62412(11) 0.0386(5) Uani 1 1 d . . . . .
H24 H 0.142036 0.370985 0.585159 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5972(2) 0.42244(9) 0.62134(11) 0.0320(4) Uani 1 1 d . . . . .
C26 C 0.6490(2) 0.45595(9) 0.68038(11) 0.0368(4) Uani 1 1 d . . . . .
H26 H 0.632315 0.444573 0.727412 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7253(2) 0.50617(10) 0.66719(13) 0.0421(5) Uani 1 1 d . . . . .
H27 H 0.761018 0.530161 0.706037 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7516(2) 0.52287(10) 0.59767(13) 0.0444(5) Uani 1 1 d . . . . .
H28 H 0.804477 0.557901 0.590804 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7031(2) 0.48994(10) 0.53968(12) 0.0409(5) Uani 1 1 d . . . . .
H29 H 0.722371 0.501012 0.492889 0.049 Uiso 1 1 calc R U . . .
C30 C 0.62442(19) 0.43955(9) 0.55236(10) 0.0304(4) Uani 1 1 d . . . . .
C31 C 0.49577(19) 0.35818(8) 0.54818(10) 0.0288(4) Uani 1 1 d . . . . .
C32 C 0.5665(2) 0.39832(11) 0.42976(11) 0.0433(5) Uani 1 1 d . . . . .
H32A H 0.649559 0.375495 0.417794 0.065 Uiso 1 1 calc R U . . .
H32B H 0.574841 0.439135 0.413039 0.065 Uiso 1 1 calc R U . . .
H32C H 0.479794 0.380385 0.406755 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4101(2) 0.30709(9) 0.52512(10) 0.0314(4) Uani 1 1 d . . . . .
C34 C 0.3209(2) 0.24112(10) 0.44297(12) 0.0425(5) Uani 1 1 d . . . . .
H34 H 0.310872 0.227239 0.395283 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2533(2) 0.21090(10) 0.49419(12) 0.0432(5) Uani 1 1 d . . . . .
H35 H 0.198130 0.176476 0.482769 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2694(2) 0.23284(9) 0.56237(11) 0.0363(4) Uani 1 1 d . . . . .
H36 H 0.224354 0.213110 0.598845 0.044 Uiso 1 1 calc R U . . .
B1 B 0.9441(3) 0.35908(13) 0.45289(14) 0.0451(6) Uani 1 1 d . . . . .
F1A F 1.0891(16) 0.3475(6) 0.4648(9) 0.0580(16) Uani 0.598(15) 1 d . U P A 1
F2A F 0.8664(18) 0.3417(6) 0.5053(8) 0.092(5) Uani 0.402(15) 1 d . U P A 1
F3A F 0.9436(7) 0.4212(2) 0.4553(5) 0.0911(19) Uani 0.598(15) 1 d . U P A 1
F4A F 0.8855(6) 0.3461(5) 0.3874(3) 0.104(3) Uani 0.598(15) 1 d . U P A 1
F1B F 1.074(2) 0.3338(11) 0.4696(14) 0.082(5) Uani 0.402(15) 1 d . U P A 2
F2B F 0.8727(10) 0.3566(5) 0.5112(4) 0.079(2) Uani 0.598(15) 1 d . U P A 2
F3B F 0.9305(8) 0.4060(7) 0.4142(8) 0.114(6) Uani 0.402(15) 1 d . U P A 2
F4B F 0.8861(13) 0.3119(6) 0.4124(8) 0.116(4) Uani 0.402(15) 1 d . U P A 2
B2 B 0.2699(4) 0.06728(14) 0.61316(18) 0.0601(8) Uani 1 1 d . . . . .
F5A F 0.383(2) 0.1112(7) 0.6190(10) 0.130(6) Uani 0.384(16) 1 d . U P B 1
F6A F 0.1849(14) 0.0753(9) 0.6613(7) 0.151(7) Uani 0.384(16) 1 d . U P B 1
F7A F 0.3478(7) 0.0154(3) 0.6448(9) 0.086(3) Uani 0.384(16) 1 d . . P B 1
F8A F 0.220(2) 0.0589(8) 0.5513(6) 0.114(5) Uani 0.384(16) 1 d . . P B 1
F5B F 0.3343(11) 0.1191(3) 0.6275(5) 0.090(2) Uani 0.616(16) 1 d . U P B 2
F6B F 0.1829(10) 0.0550(4) 0.6658(4) 0.115(3) Uani 0.616(16) 1 d . U P B 2
F7B F 0.3553(4) 0.0248(2) 0.5958(6) 0.088(2) Uani 0.616(16) 1 d . . P B 2
F8B F 0.1737(7) 0.0770(3) 0.5501(4) 0.0711(13) Uani 0.616(16) 1 d . . P B 2
N13 N 0.0628(4) 0.36388(16) 0.8446(2) 0.1124(14) Uani 1 1 d . . . . .
C37 C -0.0046(4) 0.39437(14) 0.8739(2) 0.0729(9) Uani 1 1 d . . . . .
C38 C -0.0796(4) 0.43275(18) 0.9179(3) 0.1068(15) Uani 1 1 d . . . . .
H38A H -0.053745 0.473925 0.908937 0.160 Uiso 1 1 calc R U . . .
H38B H -0.054089 0.423100 0.967988 0.160 Uiso 1 1 calc R U . . .
H38C H -0.182290 0.427541 0.906918 0.160 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0663(16) . ?
Ni1 N3 2.0984(16) . ?
Ni1 N5 2.0761(16) . ?
Ni1 N7 2.1215(16) . ?
Ni1 N9 2.0631(16) . ?
Ni1 N11 2.1351(16) . ?
N1 C1 1.383(3) . ?
N1 C7 1.325(3) . ?
N2 C6 1.378(3) . ?
N2 C7 1.356(3) . ?
N2 C8 1.467(3) . ?
N3 C9 1.349(3) . ?
N3 C12 1.338(3) . ?
N4 C9 1.326(3) . ?
N4 C10 1.345(3) . ?
N5 C13 1.388(3) . ?
N5 C19 1.328(3) . ?
N6 C18 1.383(3) . ?
N6 C19 1.356(3) . ?
N6 C20 1.464(3) . ?
N7 C21 1.349(3) . ?
N7 C24 1.338(3) . ?
N8 C21 1.328(3) . ?
N8 C22 1.345(3) . ?
N9 C25 1.381(3) . ?
N9 C31 1.327(2) . ?
N10 C30 1.374(3) . ?
N10 C31 1.365(3) . ?
N10 C32 1.465(3) . ?
N11 C33 1.345(3) . ?
N11 C36 1.342(3) . ?
N12 C33 1.317(3) . ?
N12 C34 1.336(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C7 C9 1.467(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C19 C21 1.468(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.365(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 C30 1.403(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C31 C33 1.454(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(3) . ?
C36 H36 0.9500 . ?
B1 F1A 1.391(16) . ?
B1 F2A 1.339(12) . ?
B1 F3A 1.405(6) . ?
B1 F4A 1.342(5) . ?
B1 F1B 1.37(2) . ?
B1 F2B 1.340(8) . ?
B1 F3B 1.288(8) . ?
B1 F4B 1.395(7) . ?
B2 F5A 1.452(15) . ?
B2 F6A 1.275(12) . ?
B2 F7A 1.481(9) . ?
B2 F8A 1.236(11) . ?
B2 F5B 1.336(8) . ?
B2 F6B 1.370(7) . ?
B2 F7B 1.312(5) . ?
B2 F8B 1.450(7) . ?
N13 C37 1.115(4) . ?
C37 C38 1.429(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 78.61(6) . . ?
N1 Ni1 N5 98.24(6) . . ?
N1 Ni1 N7 173.35(6) . . ?
N1 Ni1 N11 87.57(6) . . ?
N3 Ni1 N7 95.67(6) . . ?
N3 Ni1 N11 92.76(6) . . ?
N5 Ni1 N3 89.15(6) . . ?
N5 Ni1 N7 78.14(6) . . ?
N5 Ni1 N11 174.13(6) . . ?
N7 Ni1 N11 96.14(6) . . ?
N9 Ni1 N1 99.60(6) . . ?
N9 Ni1 N3 170.80(6) . . ?
N9 Ni1 N5 100.05(6) . . ?
N9 Ni1 N7 86.58(6) . . ?
N9 Ni1 N11 78.12(6) . . ?
C1 N1 Ni1 139.10(13) . . ?
C7 N1 Ni1 114.00(13) . . ?
C7 N1 C1 106.02(16) . . ?
C6 N2 C8 123.55(18) . . ?
C7 N2 C6 106.44(16) . . ?
C7 N2 C8 129.58(19) . . ?
C9 N3 Ni1 115.19(13) . . ?
C12 N3 Ni1 127.32(14) . . ?
C12 N3 C9 117.28(17) . . ?
C9 N4 C10 115.69(19) . . ?
C13 N5 Ni1 138.92(14) . . ?
C19 N5 Ni1 114.18(12) . . ?
C19 N5 C13 105.62(16) . . ?
C18 N6 C20 123.57(18) . . ?
C19 N6 C18 106.24(16) . . ?
C19 N6 C20 130.17(18) . . ?
C21 N7 Ni1 114.72(12) . . ?
C24 N7 Ni1 127.20(14) . . ?
C24 N7 C21 116.95(17) . . ?
C21 N8 C22 115.56(19) . . ?
C25 N9 Ni1 139.35(13) . . ?
C31 N9 Ni1 113.89(13) . . ?
C31 N9 C25 106.37(16) . . ?
C30 N10 C32 124.27(17) . . ?
C31 N10 C30 106.88(16) . . ?
C31 N10 C32 128.81(18) . . ?
C33 N11 Ni1 114.74(13) . . ?
C36 N11 Ni1 127.94(14) . . ?
C36 N11 C33 116.69(17) . . ?
C33 N12 C34 116.87(19) . . ?
N1 C1 C2 131.01(19) . . ?
N1 C1 C6 108.30(18) . . ?
C2 C1 C6 120.63(19) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(2) . . ?
C6 C5 H5 121.7 . . ?
N2 C6 C1 106.63(17) . . ?
N2 C6 C5 131.2(2) . . ?
C5 C6 C1 122.1(2) . . ?
N1 C7 N2 112.59(18) . . ?
N1 C7 C9 118.87(17) . . ?
N2 C7 C9 128.46(18) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 112.93(17) . . ?
N4 C9 N3 125.70(19) . . ?
N4 C9 C7 121.36(18) . . ?
N4 C10 H10 118.5 . . ?
N4 C10 C11 123.1(2) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117.0(2) . . ?
C12 C11 H11 121.5 . . ?
N3 C12 C11 121.2(2) . . ?
N3 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N5 C13 C14 131.0(2) . . ?
N5 C13 C18 108.52(17) . . ?
C14 C13 C18 120.40(19) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117.0(2) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 121.9 . . ?
C16 C17 C18 116.1(2) . . ?
C18 C17 H17 121.9 . . ?
N6 C18 C13 106.65(17) . . ?
N6 C18 C17 130.7(2) . . ?
C17 C18 C13 122.5(2) . . ?
N5 C19 N6 112.95(17) . . ?
N5 C19 C21 118.71(17) . . ?
N6 C19 C21 128.25(18) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 112.97(17) . . ?
N8 C21 N7 125.90(18) . . ?
N8 C21 C19 121.12(18) . . ?
N8 C22 H22 118.4 . . ?
N8 C22 C23 123.2(2) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.2(2) . . ?
C24 C23 H23 121.4 . . ?
N7 C24 C23 121.1(2) . . ?
N7 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N9 C25 C26 130.85(19) . . ?
N9 C25 C30 108.47(17) . . ?
C26 C25 C30 120.67(19) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(2) . . ?
C27 C26 H26 121.5 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(2) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.0(2) . . ?
C30 C29 H29 121.5 . . ?
N10 C30 C25 106.46(17) . . ?
N10 C30 C29 131.65(19) . . ?
C29 C30 C25 121.89(19) . . ?
N9 C31 N10 111.82(17) . . ?
N9 C31 C33 120.12(17) . . ?
N10 C31 C33 128.05(17) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 112.76(17) . . ?
N12 C33 N11 125.75(19) . . ?
N12 C33 C31 121.49(18) . . ?
N12 C34 H34 119.0 . . ?
N12 C34 C35 122.1(2) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 121.5 . . ?
C36 C35 C34 117.1(2) . . ?
C36 C35 H35 121.5 . . ?
N11 C36 C35 121.5(2) . . ?
N11 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
F1A B1 F3A 100.9(7) . . ?
F2A B1 F1A 114.7(10) . . ?
F2A B1 F3A 105.4(8) . . ?
F2A B1 F4A 114.0(10) . . ?
F4A B1 F1A 115.4(8) . . ?
F4A B1 F3A 104.3(4) . . ?
F1B B1 F4B 96.3(15) . . ?
F2B B1 F1B 107.3(11) . . ?
F2B B1 F4B 102.5(7) . . ?
F3B B1 F1B 121.3(10) . . ?
F3B B1 F2B 117.8(10) . . ?
F3B B1 F4B 107.7(6) . . ?
F5A B2 F7A 100.1(8) . . ?
F6A B2 F5A 110.6(11) . . ?
F6A B2 F7A 98.3(7) . . ?
F8A B2 F5A 113.1(10) . . ?
F8A B2 F6A 118.9(13) . . ?
F8A B2 F7A 113.3(8) . . ?
F5B B2 F6B 108.7(6) . . ?
F5B B2 F8B 105.9(6) . . ?
F6B B2 F8B 104.7(6) . . ?
F7B B2 F5B 114.5(5) . . ?
F7B B2 F6B 116.8(5) . . ?
F7B B2 F8B 105.1(5) . . ?
N13 C37 C38 173.7(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 8.6(4) . . . . ?
Ni1 N1 C1 C6 -168.54(15) . . . . ?
Ni1 N1 C7 N2 172.86(13) . . . . ?
Ni1 N1 C7 C9 -4.1(2) . . . . ?
Ni1 N3 C9 N4 174.14(16) . . . . ?
Ni1 N3 C9 C7 -6.4(2) . . . . ?
Ni1 N3 C12 C11 -174.65(15) . . . . ?
Ni1 N5 C13 C14 12.3(4) . . . . ?
Ni1 N5 C13 C18 -165.43(15) . . . . ?
Ni1 N5 C19 N6 170.54(12) . . . . ?
Ni1 N5 C19 C21 -6.3(2) . . . . ?
Ni1 N7 C21 N8 166.75(16) . . . . ?
Ni1 N7 C21 C19 -12.0(2) . . . . ?
Ni1 N7 C24 C23 -166.20(17) . . . . ?
Ni1 N9 C25 C26 7.6(3) . . . . ?
Ni1 N9 C25 C30 -172.37(15) . . . . ?
Ni1 N9 C31 N10 174.85(12) . . . . ?
Ni1 N9 C31 C33 -3.8(2) . . . . ?
Ni1 N11 C33 N12 172.86(16) . . . . ?
Ni1 N11 C33 C31 -6.4(2) . . . . ?
Ni1 N11 C36 C35 -171.29(16) . . . . ?
N1 C1 C2 C3 -175.8(2) . . . . ?
N1 C1 C6 N2 -0.4(2) . . . . ?
N1 C1 C6 C5 177.37(18) . . . . ?
N1 C7 C9 N3 7.1(3) . . . . ?
N1 C7 C9 N4 -173.43(18) . . . . ?
N2 C7 C9 N3 -169.35(19) . . . . ?
N2 C7 C9 N4 10.2(3) . . . . ?
N4 C10 C11 C12 -0.2(3) . . . . ?
N5 C13 C14 C15 -175.3(2) . . . . ?
N5 C13 C18 N6 -1.0(2) . . . . ?
N5 C13 C18 C17 175.94(19) . . . . ?
N5 C19 C21 N7 12.3(2) . . . . ?
N5 C19 C21 N8 -166.43(18) . . . . ?
N6 C19 C21 N7 -163.94(18) . . . . ?
N6 C19 C21 N8 17.3(3) . . . . ?
N8 C22 C23 C24 -1.2(4) . . . . ?
N9 C25 C26 C27 -179.1(2) . . . . ?
N9 C25 C30 N10 0.2(2) . . . . ?
N9 C25 C30 C29 179.94(18) . . . . ?
N9 C31 C33 N11 6.9(3) . . . . ?
N9 C31 C33 N12 -172.37(18) . . . . ?
N10 C31 C33 N11 -171.46(18) . . . . ?
N10 C31 C33 N12 9.2(3) . . . . ?
N12 C34 C35 C36 0.7(3) . . . . ?
C1 N1 C7 N2 1.5(2) . . . . ?
C1 N1 C7 C9 -175.48(17) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C1 C6 N2 -177.91(18) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 N2 176.3(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C6 N2 C7 N1 -1.8(2) . . . . ?
C6 N2 C7 C9 174.85(19) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C7 N1 C1 C2 176.5(2) . . . . ?
C7 N1 C1 C6 -0.6(2) . . . . ?
C7 N2 C6 C1 1.3(2) . . . . ?
C7 N2 C6 C5 -176.2(2) . . . . ?
C8 N2 C6 C1 174.40(19) . . . . ?
C8 N2 C6 C5 -3.1(3) . . . . ?
C8 N2 C7 N1 -174.3(2) . . . . ?
C8 N2 C7 C9 2.3(3) . . . . ?
C9 N3 C12 C11 -0.1(3) . . . . ?
C9 N4 C10 C11 -0.8(3) . . . . ?
C10 N4 C9 N3 1.5(3) . . . . ?
C10 N4 C9 C7 -177.92(19) . . . . ?
C10 C11 C12 N3 0.7(3) . . . . ?
C12 N3 C9 N4 -1.0(3) . . . . ?
C12 N3 C9 C7 178.44(17) . . . . ?
C13 N5 C19 N6 1.0(2) . . . . ?
C13 N5 C19 C21 -175.87(16) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C13 C18 N6 -178.93(18) . . . . ?
C14 C13 C18 C17 -2.0(3) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 N6 176.3(2) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C18 N6 C19 N5 -1.6(2) . . . . ?
C18 N6 C19 C21 174.89(19) . . . . ?
C18 C13 C14 C15 2.2(3) . . . . ?
C19 N5 C13 C14 177.7(2) . . . . ?
C19 N5 C13 C18 0.0(2) . . . . ?
C19 N6 C18 C13 1.5(2) . . . . ?
C19 N6 C18 C17 -175.1(2) . . . . ?
C20 N6 C18 C13 179.93(18) . . . . ?
C20 N6 C18 C17 3.4(3) . . . . ?
C20 N6 C19 N5 -179.88(19) . . . . ?
C20 N6 C19 C21 -3.4(3) . . . . ?
C21 N7 C24 C23 0.9(3) . . . . ?
C21 N8 C22 C23 0.4(4) . . . . ?
C22 N8 C21 N7 1.3(3) . . . . ?
C22 N8 C21 C19 180.0(2) . . . . ?
C22 C23 C24 N7 0.5(4) . . . . ?
C24 N7 C21 N8 -2.0(3) . . . . ?
C24 N7 C21 C19 179.30(17) . . . . ?
C25 N9 C31 N10 0.7(2) . . . . ?
C25 N9 C31 C33 -177.99(16) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C30 N10 -179.74(17) . . . . ?
C26 C25 C30 C29 0.0(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C28 C29 C30 N10 178.8(2) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C30 N10 C31 N9 -0.5(2) . . . . ?
C30 N10 C31 C33 177.98(18) . . . . ?
C30 C25 C26 C27 0.8(3) . . . . ?
C31 N9 C25 C26 179.4(2) . . . . ?
C31 N9 C25 C30 -0.5(2) . . . . ?
C31 N10 C30 C25 0.2(2) . . . . ?
C31 N10 C30 C29 -179.5(2) . . . . ?
C32 N10 C30 C25 -177.58(18) . . . . ?
C32 N10 C30 C29 2.7(3) . . . . ?
C32 N10 C31 N9 177.09(19) . . . . ?
C32 N10 C31 C33 -4.4(3) . . . . ?
C33 N11 C36 C35 -0.9(3) . . . . ?
C33 N12 C34 C35 -0.5(3) . . . . ?
C34 N12 C33 N11 -0.5(3) . . . . ?
C34 N12 C33 C31 178.66(18) . . . . ?
C34 C35 C36 N11 0.1(3) . . . . ?
C36 N11 C33 N12 1.2(3) . . . . ?
C36 N11 C33 C31 -178.02(16) . . . . ?

_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 1.108
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_6_FeL6_180K
_database_code_depnum_ccdc_archive 'CCDC 2041622'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe N12, 2(Cl O4)'
_chemical_formula_sum            'C36 H30 Cl2 Fe N12 O8'
_chemical_formula_weight         885.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Cl2 Fe N12 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.8446(7)
_cell_length_b                   14.4714(7)
_cell_length_c                   17.0415(6)
_cell_angle_alpha                90.483(3)
_cell_angle_beta                 94.246(3)
_cell_angle_gamma                89.407(4)
_cell_volume                     3650.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10228
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      68.4140
_cell_measurement_theta_min      2.5180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0918
0 -1 -1 0.1184
3 5 4 0.0804
-2 2 5 0.0767
0 0 -1 0.1008
-1 0 0 0.1061
5 1 2 0.1197
3 -3 2 0.0914
-3 -5 0 0.1382
-1 0 2 0.0916

_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.194
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9945 1.0006 -1.0045 -0.1344 0.0430 -0.1091
-0.0017 -0.9981 -0.9999 0.0755 -0.0673 -0.0971
3.0075 4.9822 4.0076 -0.1227 0.5269 0.4849
-1.9993 2.0017 4.9961 -0.3472 -0.0318 0.4008
0.0015 -0.0001 -1.0007 0.0112 0.0168 -0.0884
-0.9992 0.0027 -0.0030 -0.0813 -0.0579 -0.0293
4.9960 0.9848 2.0154 0.3196 0.3400 0.3320
2.9851 -3.0018 2.0129 0.4144 -0.1123 0.2388
-3.0133 -4.9819 -0.0046 0.0778 -0.5943 -0.1312
-1.0021 0.0028 1.9985 -0.1037 -0.0916 0.1475

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         69.000
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00   9.00   1.00    1.50    --  -37.94 -19.00-180.00  128
  2  ω    -38.00  -2.00   1.00    1.50    --  -37.94 125.00 -90.00   36
  3  ω   -116.00  -6.00   1.00    1.50    --  -37.94 -57.00 150.00  110
  4  ω    -87.00 -50.00   1.00    1.50    --  -37.94 125.00 -90.00   37
  5  ω     28.00  66.00   1.00    1.50    --   37.94-125.00  30.00   38
  6  ω      2.00  75.00   1.00    1.50    --   37.94 -99.00  90.00   73
  7  ω     20.00  78.00   1.00    6.00    --  100.00-111.00  30.00   58
  8  ω     72.00 145.00   1.00    6.00    --  100.00  45.00-120.00   73
  9  ω     68.00 110.00   1.00    6.00    --  100.00 -94.00  90.00   42
 10  ω     28.00 131.00   1.00    6.00    --  100.00 -61.00  30.00  103
 11  ω    102.00 129.00   1.00    6.00    --  100.00 111.00   0.00   27
 12  ω    140.00 173.00   1.00    6.00    --  100.00 111.00   0.00   33
 13  ω    100.00 174.00   1.00    6.00    --  100.00 111.00  60.00   74
 14  ω    120.00 177.00   1.00    6.00    --  100.00 111.00  30.00   57
 15  ω     70.00 158.00   1.00    6.00    --  100.00  45.00 120.00   88
 16  ω    125.00 151.00   1.00    6.00    --  100.00 178.00  60.00   26
 17  ω     36.00  98.00   1.00    6.00    --  100.00-111.00-150.00   62
 18  ω     21.00  47.00   1.00    6.00    --  100.00-111.00-120.00   26
 19  ω     60.00 110.00   1.00    6.00    --  100.00-111.00-120.00   50
 20  ω     57.00  84.00   1.00    6.00    --  100.00 178.00-180.00   27
 21  ω     27.00  70.00   1.00    6.00    --  100.00 -30.00 -90.00   43
 22  ω     87.00 131.00   1.00    6.00    --  100.00 -30.00 -90.00   44
 23  ω     50.00  77.00   1.00    6.00    --  100.00-111.00-180.00   27
 24  ω     52.00 112.00   1.00    6.00    --  100.00-111.00   0.00   60
 25  ω     77.00 165.00   1.00    6.00    --  100.00  30.00-180.00   88
 26  ω     54.00 113.00   1.00    6.00    --  100.00-111.00  60.00   59
 27  ω     13.00  40.00   1.00    6.00    --  100.00 -94.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0812007158
_diffrn_orient_matrix_UB_12      -0.0647292233
_diffrn_orient_matrix_UB_13      -0.0110714351
_diffrn_orient_matrix_UB_21      0.0582282953
_diffrn_orient_matrix_UB_22      0.0840824075
_diffrn_orient_matrix_UB_23      -0.0167474836
_diffrn_orient_matrix_UB_31      0.0290939115
_diffrn_orient_matrix_UB_32      0.0086618653
_diffrn_orient_matrix_UB_33      0.0884011319
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10797
_reflns_number_total             13344
_reflns_odcompleteness_completeness 99.94
_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.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         13344
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.041
_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)+(0.1512P)²+2.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2307
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.870(2)
 0.130(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uiso(O3B) = Uiso(O3A)
Uiso(O2B) = Uiso(O2A)
Uiso(O1B) = Uiso(O1A)
Uiso(O4B) = Uiso(O4A)
Uanis(O15A) = Uanis(O15B)
Uanis(O14B) = Uanis(O14A)
Uanis(O16B) = Uanis(O16A)
4. Same fragment restrains
{O1B, O2B, O3B, O4B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1A, O2A, O3A, O4A}
5. Others
 Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=FVAR(1)
 Sof(O14B)=Sof(O15B)=Sof(O16B)=1-FVAR(2)
 Sof(O14A)=Sof(O15A)=Sof(O16A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B),
  C16B(H16B), C17B(H17B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C34B(H34B), C35B(H35B), C36B(H36B)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C8B(H8BA,H8BB,
 H8BC), C20B(H20D,H20E,H20F), C32B(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.74859(5) 0.49436(6) 0.30005(4) 0.0412(2) Uani 1 1 d . . . . .
N1 N 0.6435(3) 0.4741(3) 0.2226(2) 0.0486(10) Uani 1 1 d . . . . .
N2 N 0.5386(3) 0.5353(4) 0.1377(3) 0.0565(12) Uani 1 1 d . . . . .
N3 N 0.7385(3) 0.6211(3) 0.2516(2) 0.0481(10) Uani 1 1 d . . . . .
N4 N 0.6397(4) 0.7139(4) 0.1684(3) 0.0600(12) Uani 1 1 d . . . . .
N5 N 0.8441(3) 0.5392(3) 0.3798(2) 0.0440(9) Uani 1 1 d . . . . .
N6 N 0.8767(3) 0.6104(3) 0.4951(2) 0.0500(10) Uani 1 1 d . . . . .
N7 N 0.6707(3) 0.5411(3) 0.3832(2) 0.0425(9) Uani 1 1 d . . . . .
N8 N 0.6771(3) 0.6146(4) 0.5097(2) 0.0516(10) Uani 1 1 d . . . . .
N9 N 0.7620(3) 0.3666(3) 0.3442(2) 0.0419(9) Uani 1 1 d . . . . .
N10 N 0.8417(3) 0.2352(3) 0.3494(2) 0.0471(10) Uani 1 1 d . . . . .
N11 N 0.8342(3) 0.4402(3) 0.2266(2) 0.0475(10) Uani 1 1 d . . . . .
N12 N 0.9293(3) 0.3093(4) 0.2081(3) 0.0579(12) Uani 1 1 d . . . . .
C1 C 0.5806(3) 0.4068(4) 0.2012(3) 0.0506(12) Uani 1 1 d . . . . .
C2 C 0.5759(4) 0.3152(5) 0.2239(3) 0.0563(13) Uani 1 1 d . . . . .
H2 H 0.621336 0.287686 0.258565 0.068 Uiso 1 1 calc R U . . .
C3 C 0.5021(4) 0.2663(5) 0.1937(4) 0.0640(15) Uani 1 1 d . . . . .
H3 H 0.496246 0.203652 0.208615 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4359(4) 0.3052(6) 0.1422(4) 0.0687(18) Uani 1 1 d . . . . .
H4 H 0.386665 0.268156 0.122718 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4389(4) 0.3941(6) 0.1186(3) 0.0642(17) Uani 1 1 d . . . . .
H5 H 0.392477 0.420800 0.084477 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5149(4) 0.4448(4) 0.1477(3) 0.0519(13) Uani 1 1 d . . . . .
C7 C 0.6167(4) 0.5496(4) 0.1840(3) 0.0495(12) Uani 1 1 d . . . . .
C8 C 0.4858(5) 0.6045(6) 0.0888(4) 0.0747(19) Uani 1 1 d . . . . .
H8A H 0.432898 0.574717 0.062018 0.112 Uiso 1 1 calc R U . . .
H8B H 0.523708 0.629667 0.049647 0.112 Uiso 1 1 calc R U . . .
H8C H 0.465832 0.654629 0.122660 0.112 Uiso 1 1 calc R U . . .
C9 C 0.6659(4) 0.6341(5) 0.1990(3) 0.0533(13) Uani 1 1 d . . . . .
C10 C 0.6865(5) 0.7888(5) 0.1915(4) 0.0637(15) Uani 1 1 d . . . . .
H10 H 0.668242 0.847398 0.170948 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7619(5) 0.7827(5) 0.2453(3) 0.0630(15) Uani 1 1 d . . . . .
H11 H 0.794594 0.836108 0.262554 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7868(4) 0.6969(4) 0.2722(3) 0.0533(13) Uani 1 1 d . . . . .
H12 H 0.839932 0.690465 0.306451 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9361(3) 0.5540(4) 0.3872(3) 0.0469(11) Uani 1 1 d . . . . .
C14 C 1.0037(4) 0.5366(5) 0.3369(3) 0.0542(13) Uani 1 1 d . . . . .
H14 H 0.990789 0.506260 0.287732 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0898(4) 0.5643(5) 0.3602(3) 0.0617(16) Uani 1 1 d . . . . .
H15 H 1.137243 0.551563 0.327162 0.074 Uiso 1 1 calc R U . . .
C16 C 1.1092(4) 0.6112(5) 0.4321(4) 0.0649(17) Uani 1 1 d . . . . .
H16 H 1.169081 0.631804 0.445106 0.078 Uiso 1 1 calc R U . . .
C17 C 1.0444(4) 0.6282(5) 0.4838(3) 0.0605(15) Uani 1 1 d . . . . .
H17 H 1.058383 0.657763 0.533131 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9561(4) 0.5996(4) 0.4601(3) 0.0503(12) Uani 1 1 d . . . . .
C19 C 0.8124(3) 0.5737(4) 0.4445(3) 0.0459(11) Uani 1 1 d . . . . .
C20 C 0.8652(4) 0.6542(5) 0.5726(3) 0.0624(15) Uani 1 1 d . . . . .
H20A H 0.923572 0.677109 0.594915 0.094 Uiso 1 1 calc R U . . .
H20B H 0.842278 0.608522 0.608139 0.094 Uiso 1 1 calc R U . . .
H20C H 0.822158 0.705798 0.566086 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7149(3) 0.5773(4) 0.4488(3) 0.0442(11) Uani 1 1 d . . . . .
C22 C 0.5862(4) 0.6160(5) 0.5052(3) 0.0578(14) Uani 1 1 d . . . . .
H22 H 0.556312 0.641620 0.547855 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5354(4) 0.5821(5) 0.4417(3) 0.0554(13) Uani 1 1 d . . . . .
H23 H 0.471302 0.584502 0.439610 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5802(3) 0.5437(4) 0.3799(3) 0.0462(11) Uani 1 1 d . . . . .
H24 H 0.546353 0.519131 0.335195 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7349(3) 0.3153(4) 0.4063(3) 0.0427(10) Uani 1 1 d . . . . .
C26 C 0.6712(3) 0.3321(4) 0.4618(3) 0.0477(11) Uani 1 1 d . . . . .
H26 H 0.635668 0.387168 0.460499 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6620(4) 0.2664(4) 0.5179(3) 0.0519(12) Uani 1 1 d . . . . .
H27 H 0.620047 0.277003 0.556557 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7125(4) 0.1841(5) 0.5202(3) 0.0554(13) Uani 1 1 d . . . . .
H28 H 0.703935 0.140508 0.560296 0.066 Uiso 1 1 calc R U . . .
C29 C 0.7745(4) 0.1647(4) 0.4654(3) 0.0515(12) Uani 1 1 d . . . . .
H29 H 0.808063 0.108488 0.466230 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7851(4) 0.2324(4) 0.4088(3) 0.0468(11) Uani 1 1 d . . . . .
C31 C 0.8257(3) 0.3167(4) 0.3123(3) 0.0442(11) Uani 1 1 d . . . . .
C32 C 0.9056(4) 0.1596(5) 0.3322(3) 0.0584(14) Uani 1 1 d . . . . .
H32A H 0.951571 0.153470 0.376209 0.088 Uiso 1 1 calc R U . . .
H32B H 0.934895 0.173794 0.284088 0.088 Uiso 1 1 calc R U . . .
H32C H 0.872630 0.101438 0.324867 0.088 Uiso 1 1 calc R U . . .
C33 C 0.8667(3) 0.3555(4) 0.2452(3) 0.0474(12) Uani 1 1 d . . . . .
C34 C 0.9600(4) 0.3508(5) 0.1457(3) 0.0621(15) Uani 1 1 d . . . . .
H34 H 1.005147 0.320559 0.117815 0.075 Uiso 1 1 calc R U . . .
C35 C 0.9284(4) 0.4355(5) 0.1208(3) 0.0607(15) Uani 1 1 d . . . . .
H35 H 0.949649 0.462932 0.075295 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8647(4) 0.4805(4) 0.1632(3) 0.0512(12) Uani 1 1 d . . . . .
H36 H 0.842727 0.539915 0.147435 0.061 Uiso 1 1 calc R U . . .
Fe1B Fe 0.74714(5) 1.00459(6) 0.79953(4) 0.0430(2) Uani 1 1 d . . . . .
N1B N 0.8416(3) 0.9551(3) 0.8849(2) 0.0449(9) Uani 1 1 d . . . . .
N2B N 0.8713(3) 0.8891(4) 1.0020(2) 0.0503(10) Uani 1 1 d . . . . .
N3B N 0.7416(3) 0.8665(4) 0.7498(3) 0.0538(11) Uani 1 1 d . . . . .
N4B N 0.6445(4) 0.7693(4) 0.6690(3) 0.0596(12) Uani 1 1 d . . . . .
N5B N 0.6397(3) 1.0124(4) 0.7166(3) 0.0535(11) Uani 1 1 d . . . . .
N6B N 0.5383(3) 0.9426(4) 0.6346(3) 0.0626(13) Uani 1 1 d . . . . .
N7B N 0.6660(3) 0.9578(3) 0.8862(2) 0.0460(9) Uani 1 1 d . . . . .
N8B N 0.6725(3) 0.8845(4) 1.0112(3) 0.0565(12) Uani 1 1 d . . . . .
N9B N 0.7591(3) 1.1388(4) 0.8430(2) 0.0486(10) Uani 1 1 d . . . . .
N10B N 0.8402(3) 1.2685(3) 0.8497(2) 0.0475(10) Uani 1 1 d . . . . .
N11B N 0.8381(3) 1.0612(4) 0.7259(2) 0.0539(12) Uani 1 1 d . . . . .
N12B N 0.9311(4) 1.1924(4) 0.7109(3) 0.0657(13) Uani 1 1 d . . . . .
C1B C 0.9335(3) 0.9378(4) 0.8950(3) 0.0487(12) Uani 1 1 d . . . . .
C2B C 1.0023(4) 0.9528(5) 0.8460(3) 0.0566(14) Uani 1 1 d . . . . .
H2B H 0.990737 0.982326 0.796619 0.068 Uiso 1 1 calc R U . . .
C3B C 1.0884(4) 0.9230(5) 0.8715(4) 0.0609(15) Uani 1 1 d . . . . .
H3B H 1.136766 0.931535 0.838816 0.073 Uiso 1 1 calc R U . . .
C4B C 1.1052(4) 0.8809(5) 0.9444(4) 0.0667(17) Uani 1 1 d . . . . .
H4B H 1.165029 0.861202 0.960025 0.080 Uiso 1 1 calc R U . . .
C5B C 1.0393(4) 0.8668(5) 0.9940(4) 0.0602(15) Uani 1 1 d . . . . .
H5B H 1.052063 0.838864 1.043870 0.072 Uiso 1 1 calc R U . . .
C6B C 0.9517(4) 0.8952(4) 0.9683(3) 0.0537(13) Uani 1 1 d . . . . .
C7B C 0.8073(3) 0.9248(4) 0.9486(3) 0.0447(11) Uani 1 1 d . . . . .
C8B C 0.8580(4) 0.8527(5) 1.0798(3) 0.0640(16) Uani 1 1 d . . . . .
H8BA H 0.825218 0.794337 1.074279 0.096 Uiso 1 1 calc R U . . .
H8BB H 0.823067 0.897377 1.108979 0.096 Uiso 1 1 calc R U . . .
H8BC H 0.916893 0.842001 1.108382 0.096 Uiso 1 1 calc R U . . .
C9B C 0.6687(4) 0.8508(4) 0.6985(3) 0.0517(13) Uani 1 1 d . . . . .
C10B C 0.6919(5) 0.6960(5) 0.6932(3) 0.0633(15) Uani 1 1 d . . . . .
H10B H 0.674084 0.636547 0.674137 0.076 Uiso 1 1 calc R U . . .
C11B C 0.7676(5) 0.7039(5) 0.7463(3) 0.0637(15) Uani 1 1 d . . . . .
H11B H 0.801495 0.651075 0.763987 0.076 Uiso 1 1 calc R U . . .
C12B C 0.7913(4) 0.7919(5) 0.7723(3) 0.0568(14) Uani 1 1 d . . . . .
H12B H 0.844003 0.799662 0.806734 0.068 Uiso 1 1 calc R U . . .
C13B C 0.5745(4) 1.0774(5) 0.6928(3) 0.0584(14) Uani 1 1 d . . . . .
C14B C 0.5660(4) 1.1695(5) 0.7121(4) 0.0669(17) Uani 1 1 d . . . . .
H14B H 0.609609 1.199683 0.746648 0.080 Uiso 1 1 calc R U . . .
C15B C 0.4902(5) 1.2164(6) 0.6784(5) 0.081(2) Uani 1 1 d . . . . .
H15B H 0.481992 1.280104 0.690034 0.097 Uiso 1 1 calc R U . . .
C16B C 0.4257(5) 1.1709(7) 0.6276(5) 0.086(3) Uani 1 1 d . . . . .
H16B H 0.374612 1.204776 0.606377 0.103 Uiso 1 1 calc R U . . .
C17B C 0.4339(5) 1.0800(7) 0.6079(4) 0.079(2) Uani 1 1 d . . . . .
H17B H 0.389406 1.049892 0.574100 0.095 Uiso 1 1 calc R U . . .
C18B C 0.5114(4) 1.0326(5) 0.6398(3) 0.0609(15) Uani 1 1 d . . . . .
C19B C 0.6164(4) 0.9337(4) 0.6813(3) 0.0518(13) Uani 1 1 d . . . . .
C20B C 0.4873(5) 0.8714(7) 0.5883(4) 0.083(2) Uani 1 1 d . . . . .
H20D H 0.435447 0.852420 0.616490 0.124 Uiso 1 1 calc R U . . .
H20E H 0.526656 0.817747 0.580657 0.124 Uiso 1 1 calc R U . . .
H20F H 0.465962 0.896581 0.536979 0.124 Uiso 1 1 calc R U . . .
C21B C 0.7091(3) 0.9222(4) 0.9517(3) 0.0464(11) Uani 1 1 d . . . . .
C22B C 0.5816(4) 0.8812(5) 1.0051(3) 0.0608(15) Uani 1 1 d . . . . .
H22B H 0.551611 0.854647 1.046612 0.073 Uiso 1 1 calc R U . . .
C23B C 0.5310(4) 0.9148(5) 0.9412(3) 0.0583(14) Uani 1 1 d . . . . .
H23B H 0.467044 0.910554 0.937636 0.070 Uiso 1 1 calc R U . . .
C24B C 0.5749(3) 0.9547(4) 0.8823(3) 0.0512(12) Uani 1 1 d . . . . .
H24B H 0.540817 0.980503 0.838279 0.061 Uiso 1 1 calc R U . . .
C25B C 0.7309(3) 1.1933(4) 0.9038(3) 0.0495(12) Uani 1 1 d . . . . .
C26B C 0.6665(4) 1.1795(5) 0.9578(3) 0.0535(13) Uani 1 1 d . . . . .
H26B H 0.630311 1.125642 0.955213 0.064 Uiso 1 1 calc R U . . .
C27B C 0.6565(4) 1.2463(5) 1.0156(3) 0.0576(14) Uani 1 1 d . . . . .
H27B H 0.614210 1.236933 1.053973 0.069 Uiso 1 1 calc R U . . .
C28B C 0.7072(4) 1.3266(5) 1.0183(3) 0.0577(14) Uani 1 1 d . . . . .
H28B H 0.697977 1.371086 1.058264 0.069 Uiso 1 1 calc R U . . .
C29B C 0.7702(4) 1.3442(5) 0.9653(3) 0.0559(13) Uani 1 1 d . . . . .
H29B H 0.804222 1.399490 0.967151 0.067 Uiso 1 1 calc R U . . .
C30B C 0.7811(3) 1.2752(4) 0.9084(3) 0.0479(12) Uani 1 1 d . . . . .
C31B C 0.8236(3) 1.1866(4) 0.8125(3) 0.0479(12) Uani 1 1 d . . . . .
C32B C 0.9048(4) 1.3414(5) 0.8357(3) 0.0579(14) Uani 1 1 d . . . . .
H32D H 0.875937 1.401983 0.841837 0.087 Uiso 1 1 calc R U . . .
H32E H 0.924329 1.335157 0.782206 0.087 Uiso 1 1 calc R U . . .
H32F H 0.957410 1.335874 0.873744 0.087 Uiso 1 1 calc R U . . .
C33B C 0.8676(4) 1.1462(4) 0.7460(3) 0.0510(13) Uani 1 1 d . . . . .
C34B C 0.9630(5) 1.1505(7) 0.6490(4) 0.079(2) Uani 1 1 d . . . . .
H34B H 1.007510 1.181373 0.621886 0.094 Uiso 1 1 calc R U . . .
C35B C 0.9349(5) 1.0644(6) 0.6217(4) 0.075(2) Uani 1 1 d . . . . .
H35B H 0.958697 1.036612 0.576821 0.090 Uiso 1 1 calc R U . . .
C36B C 0.8713(4) 1.0207(6) 0.6623(3) 0.0658(17) Uani 1 1 d . . . . .
H36B H 0.850512 0.961392 0.645418 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32553(9) 0.57629(12) 0.28450(8) 0.0592(4) Uani 1 1 d . . . . .
O1A O 0.3338(4) 0.5350(4) 0.3607(3) 0.0735(14) Uiso 0.890(5) 1 d D . P A 1
O2A O 0.4142(4) 0.5923(5) 0.2602(4) 0.0868(17) Uiso 0.890(5) 1 d D . P A 1
O3A O 0.2738(4) 0.5195(5) 0.2308(4) 0.0820(16) Uiso 0.890(5) 1 d D . P A 1
O4A O 0.2810(4) 0.6650(4) 0.2929(3) 0.0673(13) Uiso 0.890(5) 1 d D . P A 1
O1B O 0.401(2) 0.482(3) 0.303(2) 0.0735(14) Uiso 0.110(5) 1 d D . P A 2
O2B O 0.347(3) 0.594(3) 0.215(2) 0.0868(17) Uiso 0.110(5) 1 d D . P A 2
O3B O 0.246(3) 0.492(3) 0.263(3) 0.0820(16) Uiso 0.110(5) 1 d D . P A 2
O4B O 0.315(3) 0.602(3) 0.351(2) 0.0673(13) Uiso 0.110(5) 1 d D . P A 2
Cl2 Cl 0.83428(11) 0.87894(12) 0.47581(9) 0.0661(4) Uani 1 1 d . . . . .
O5 O 0.8156(4) 0.7964(4) 0.4311(3) 0.0868(16) Uani 1 1 d . . . . .
O6 O 0.8486(6) 0.9529(5) 0.4235(4) 0.119(2) Uani 1 1 d . . . . .
O7 O 0.7617(4) 0.9023(6) 0.5215(4) 0.113(2) Uani 1 1 d . . . . .
O8 O 0.9157(4) 0.8654(5) 0.5241(3) 0.0926(16) Uani 1 1 d . . . . .
Cl3 Cl 0.83048(11) 0.62153(11) -0.02308(9) 0.0646(4) Uani 1 1 d . . . . .
O9 O 0.8575(5) 0.5527(5) -0.0777(4) 0.109(2) Uani 1 1 d . . . . .
O10 O 0.8053(5) 0.7031(4) -0.0644(3) 0.0954(18) Uani 1 1 d . . . . .
O11 O 0.7573(4) 0.5885(5) 0.0166(3) 0.0989(19) Uani 1 1 d . . . . .
O12 O 0.9045(5) 0.6397(5) 0.0316(4) 0.111(2) Uani 1 1 d . . . . .
Cl4 Cl 0.68016(9) 1.06000(13) 0.21548(9) 0.0638(4) Uani 1 1 d . . . . .
O13 O 0.7499(4) 1.0010(5) 0.2450(5) 0.114(3) Uani 1 1 d . . . . .
O14A O 0.7176(7) 1.1560(7) 0.2096(6) 0.090(2) Uani 0.560(6) 1 d . . P B 1
O15A O 0.6700(8) 1.0337(9) 0.1355(6) 0.094(3) Uani 0.560(6) 1 d . . P B 1
O16A O 0.5941(6) 1.0763(9) 0.2440(6) 0.093(2) Uani 0.560(6) 1 d . . P B 1
O14B O 0.6643(9) 1.1094(9) 0.2842(8) 0.090(2) Uani 0.440(6) 1 d . . P B 2
O15B O 0.6869(10) 1.1047(12) 0.1458(8) 0.094(3) Uani 0.440(6) 1 d . . P B 2
O16B O 0.6029(7) 0.9955(12) 0.2013(8) 0.093(2) Uani 0.440(6) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.989(4) . ?
Fe1 N3 2.018(5) . ?
Fe1 N5 1.999(4) . ?
Fe1 N7 2.003(4) . ?
Fe1 N9 2.005(4) . ?
Fe1 N11 1.998(4) . ?
N1 C1 1.384(7) . ?
N1 C7 1.323(8) . ?
N2 C6 1.375(8) . ?
N2 C7 1.370(7) . ?
N2 C8 1.487(8) . ?
N3 C9 1.362(7) . ?
N3 C12 1.347(8) . ?
N4 C9 1.315(8) . ?
N4 C10 1.334(9) . ?
N5 C13 1.381(7) . ?
N5 C19 1.323(7) . ?
N6 C18 1.366(7) . ?
N6 C19 1.348(7) . ?
N6 C20 1.481(7) . ?
N7 C21 1.356(6) . ?
N7 C24 1.341(6) . ?
N8 C21 1.324(7) . ?
N8 C22 1.346(7) . ?
N9 C25 1.384(6) . ?
N9 C31 1.328(7) . ?
N10 C30 1.363(7) . ?
N10 C31 1.354(7) . ?
N10 C32 1.483(7) . ?
N11 C33 1.345(8) . ?
N11 C36 1.342(7) . ?
N12 C33 1.333(7) . ?
N12 C34 1.338(8) . ?
C1 C2 1.387(9) . ?
C1 C6 1.397(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(8) . ?
C7 C9 1.443(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.396(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 C18 1.415(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(8) . ?
C19 C21 1.456(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.363(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(7) . ?
C25 C30 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(8) . ?
C31 C33 1.454(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.367(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C36 H36 0.9500 . ?
Fe1B N1B 2.071(4) . ?
Fe1B N3B 2.164(5) . ?
Fe1B N5B 2.054(4) . ?
Fe1B N7B 2.095(4) . ?
Fe1B N9B 2.078(5) . ?
Fe1B N11B 2.088(5) . ?
N1B C1B 1.383(6) . ?
N1B C7B 1.314(7) . ?
N2B C6B 1.367(7) . ?
N2B C7B 1.367(6) . ?
N2B C8B 1.457(7) . ?
N3B C9B 1.359(7) . ?
N3B C12B 1.344(8) . ?
N4B C9B 1.322(8) . ?
N4B C10B 1.319(9) . ?
N5B C13B 1.384(8) . ?
N5B C19B 1.321(8) . ?
N6B C18B 1.362(9) . ?
N6B C19B 1.362(7) . ?
N6B C20B 1.474(10) . ?
N7B C21B 1.349(7) . ?
N7B C24B 1.350(7) . ?
N8B C21B 1.311(7) . ?
N8B C22B 1.347(8) . ?
N9B C25B 1.383(7) . ?
N9B C31B 1.325(7) . ?
N10B C30B 1.381(7) . ?
N10B C31B 1.355(8) . ?
N10B C32B 1.466(8) . ?
N11B C33B 1.345(8) . ?
N11B C36B 1.350(7) . ?
N12B C33B 1.341(8) . ?
N12B C34B 1.328(9) . ?
C1B C2B 1.386(8) . ?
C1B C6B 1.404(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.385(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.394(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.356(10) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.400(7) . ?
C7B C21B 1.462(7) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B C19B 1.442(9) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.395(9) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.384(10) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.376(10) . ?
C13B C18B 1.410(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.397(9) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.407(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.361(13) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.411(9) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.365(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.371(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(8) . ?
C25B C30B 1.405(9) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.389(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.390(10) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.374(9) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.402(8) . ?
C31B C33B 1.464(8) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.385(12) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.373(11) . ?
C36B H36B 0.9500 . ?
Cl1 O1A 1.431(6) . ?
Cl1 O2A 1.430(7) . ?
Cl1 O3A 1.413(7) . ?
Cl1 O4A 1.450(6) . ?
Cl1 O1B 1.77(3) . ?
Cl1 O2B 1.28(3) . ?
Cl1 O3B 1.73(4) . ?
Cl1 O4B 1.22(3) . ?
Cl2 O5 1.430(6) . ?
Cl2 O6 1.427(7) . ?
Cl2 O7 1.413(6) . ?
Cl2 O8 1.424(6) . ?
Cl3 O9 1.432(6) . ?
Cl3 O10 1.412(6) . ?
Cl3 O11 1.410(6) . ?
Cl3 O12 1.413(6) . ?
Cl4 O13 1.402(6) . ?
Cl4 O14A 1.509(12) . ?
Cl4 O15A 1.410(11) . ?
Cl4 O16A 1.416(9) . ?
Cl4 O14B 1.401(13) . ?
Cl4 O15B 1.368(15) . ?
Cl4 O16B 1.491(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 80.47(19) . . ?
N1 Fe1 N5 168.95(19) . . ?
N1 Fe1 N7 93.05(17) . . ?
N1 Fe1 N9 99.30(18) . . ?
N1 Fe1 N11 91.77(17) . . ?
N5 Fe1 N3 90.47(18) . . ?
N5 Fe1 N7 80.23(17) . . ?
N5 Fe1 N9 90.04(17) . . ?
N7 Fe1 N3 87.91(18) . . ?
N7 Fe1 N9 94.71(17) . . ?
N9 Fe1 N3 177.38(17) . . ?
N11 Fe1 N3 96.96(19) . . ?
N11 Fe1 N5 95.62(17) . . ?
N11 Fe1 N7 173.65(16) . . ?
N11 Fe1 N9 80.43(18) . . ?
C1 N1 Fe1 139.6(4) . . ?
C7 N1 Fe1 113.5(4) . . ?
C7 N1 C1 106.4(4) . . ?
C6 N2 C8 125.7(5) . . ?
C7 N2 C6 106.9(5) . . ?
C7 N2 C8 127.4(6) . . ?
C9 N3 Fe1 115.1(4) . . ?
C12 N3 Fe1 128.1(3) . . ?
C12 N3 C9 116.2(5) . . ?
C9 N4 C10 117.8(5) . . ?
C13 N5 Fe1 139.8(4) . . ?
C19 N5 Fe1 114.1(3) . . ?
C19 N5 C13 105.8(4) . . ?
C18 N6 C20 126.3(5) . . ?
C19 N6 C18 105.9(4) . . ?
C19 N6 C20 127.8(5) . . ?
C21 N7 Fe1 116.0(3) . . ?
C24 N7 Fe1 127.2(3) . . ?
C24 N7 C21 116.7(4) . . ?
C21 N8 C22 116.0(5) . . ?
C25 N9 Fe1 139.9(3) . . ?
C31 N9 Fe1 113.1(3) . . ?
C31 N9 C25 106.2(4) . . ?
C30 N10 C32 123.7(5) . . ?
C31 N10 C30 106.7(4) . . ?
C31 N10 C32 129.7(5) . . ?
C33 N11 Fe1 115.6(3) . . ?
C36 N11 Fe1 127.1(4) . . ?
C36 N11 C33 117.2(5) . . ?
C33 N12 C34 116.3(6) . . ?
N1 C1 C2 130.7(5) . . ?
N1 C1 C6 108.6(5) . . ?
C2 C1 C6 120.7(5) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.7(6) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(6) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.1(6) . . ?
C6 C5 H5 121.9 . . ?
N2 C6 C1 106.4(5) . . ?
N2 C6 C5 131.7(6) . . ?
C1 C6 C5 121.7(6) . . ?
N1 C7 N2 111.7(5) . . ?
N1 C7 C9 119.1(4) . . ?
N2 C7 C9 129.0(5) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 111.5(5) . . ?
N4 C9 N3 125.2(6) . . ?
N4 C9 C7 123.2(5) . . ?
N4 C10 H10 119.3 . . ?
N4 C10 C11 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.4(6) . . ?
C12 C11 H11 121.3 . . ?
N3 C12 C11 122.0(5) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N5 C13 C14 132.1(5) . . ?
N5 C13 C18 107.4(5) . . ?
C14 C13 C18 120.5(5) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.6(6) . . ?
C18 C17 H17 121.7 . . ?
N6 C18 C13 107.3(4) . . ?
N6 C18 C17 131.3(5) . . ?
C17 C18 C13 121.4(5) . . ?
N5 C19 N6 113.6(5) . . ?
N5 C19 C21 117.9(4) . . ?
N6 C19 C21 128.2(5) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 111.7(4) . . ?
N8 C21 N7 126.3(5) . . ?
N8 C21 C19 122.0(5) . . ?
N8 C22 H22 118.8 . . ?
N8 C22 C23 122.5(5) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.1(5) . . ?
C24 C23 H23 120.9 . . ?
N7 C24 C23 120.5(5) . . ?
N7 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N9 C25 C26 132.6(5) . . ?
N9 C25 C30 107.5(4) . . ?
C26 C25 C30 119.9(5) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.7(5) . . ?
C27 C26 H26 121.2 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.5(5) . . ?
C30 C29 H29 121.8 . . ?
N10 C30 C25 107.3(5) . . ?
N10 C30 C29 130.4(5) . . ?
C29 C30 C25 122.3(5) . . ?
N9 C31 N10 112.3(4) . . ?
N9 C31 C33 117.6(5) . . ?
N10 C31 C33 130.1(5) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 112.5(5) . . ?
N12 C33 N11 125.8(5) . . ?
N12 C33 C31 121.7(5) . . ?
N12 C34 H34 119.1 . . ?
N12 C34 C35 121.9(6) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(5) . . ?
C36 C35 H35 120.6 . . ?
N11 C36 C35 120.0(6) . . ?
N11 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N1B Fe1B N3B 87.81(18) . . ?
N1B Fe1B N7B 77.52(16) . . ?
N1B Fe1B N9B 92.04(17) . . ?
N1B Fe1B N11B 97.32(17) . . ?
N5B Fe1B N1B 162.2(2) . . ?
N5B Fe1B N3B 76.9(2) . . ?
N5B Fe1B N7B 92.56(17) . . ?
N5B Fe1B N9B 103.76(19) . . ?
N5B Fe1B N11B 93.96(17) . . ?
N7B Fe1B N3B 87.70(18) . . ?
N9B Fe1B N3B 176.46(17) . . ?
N9B Fe1B N7B 95.73(18) . . ?
N9B Fe1B N11B 78.22(19) . . ?
N11B Fe1B N3B 98.28(19) . . ?
N11B Fe1B N7B 172.01(17) . . ?
C1B N1B Fe1B 139.2(4) . . ?
C7B N1B Fe1B 114.6(3) . . ?
C7B N1B C1B 106.1(4) . . ?
C6B N2B C7B 106.1(4) . . ?
C6B N2B C8B 126.3(5) . . ?
C7B N2B C8B 127.6(5) . . ?
C9B N3B Fe1B 114.4(4) . . ?
C12B N3B Fe1B 128.4(4) . . ?
C12B N3B C9B 116.2(5) . . ?
C10B N4B C9B 118.1(5) . . ?
C13B N5B Fe1B 136.7(5) . . ?
C19B N5B Fe1B 115.6(4) . . ?
C19B N5B C13B 107.1(5) . . ?
C18B N6B C19B 106.8(6) . . ?
C18B N6B C20B 124.1(6) . . ?
C19B N6B C20B 129.0(6) . . ?
C21B N7B Fe1B 116.7(3) . . ?
C21B N7B C24B 115.9(5) . . ?
C24B N7B Fe1B 127.3(4) . . ?
C21B N8B C22B 115.4(5) . . ?
C25B N9B Fe1B 140.1(4) . . ?
C31B N9B Fe1B 113.7(4) . . ?
C31B N9B C25B 105.2(5) . . ?
C30B N10B C32B 122.2(5) . . ?
C31B N10B C30B 106.6(5) . . ?
C31B N10B C32B 131.2(5) . . ?
C33B N11B Fe1B 115.4(4) . . ?
C33B N11B C36B 117.5(6) . . ?
C36B N11B Fe1B 127.1(5) . . ?
C34B N12B C33B 115.6(7) . . ?
N1B C1B C2B 131.2(5) . . ?
N1B C1B C6B 108.1(5) . . ?
C2B C1B C6B 120.6(5) . . ?
C1B C2B H2B 121.2 . . ?
C3B C2B C1B 117.6(6) . . ?
C3B C2B H2B 121.2 . . ?
C2B C3B H3B 119.5 . . ?
C2B C3B C4B 121.0(6) . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B H4B 118.7 . . ?
C5B C4B C3B 122.6(5) . . ?
C5B C4B H4B 118.7 . . ?
C4B C5B H5B 121.5 . . ?
C4B C5B C6B 117.0(6) . . ?
C6B C5B H5B 121.5 . . ?
N2B C6B C1B 107.0(4) . . ?
N2B C6B C5B 131.7(6) . . ?
C5B C6B C1B 121.3(6) . . ?
N1B C7B N2B 112.8(4) . . ?
N1B C7B C21B 119.4(4) . . ?
N2B C7B C21B 127.4(5) . . ?
N2B C8B H8BA 109.5 . . ?
N2B C8B H8BB 109.5 . . ?
N2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N3B C9B C19B 112.4(5) . . ?
N4B C9B N3B 125.3(6) . . ?
N4B C9B C19B 122.3(5) . . ?
N4B C10B H10B 119.3 . . ?
N4B C10B C11B 121.4(6) . . ?
C11B C10B H10B 119.3 . . ?
C10B C11B H11B 121.3 . . ?
C12B C11B C10B 117.3(6) . . ?
C12B C11B H11B 121.3 . . ?
N3B C12B C11B 121.6(6) . . ?
N3B C12B H12B 119.2 . . ?
C11B C12B H12B 119.2 . . ?
N5B C13B C18B 107.0(6) . . ?
C14B C13B N5B 131.0(6) . . ?
C14B C13B C18B 122.0(6) . . ?
C13B C14B H14B 121.6 . . ?
C13B C14B C15B 116.8(8) . . ?
C15B C14B H14B 121.6 . . ?
C14B C15B H15B 119.4 . . ?
C14B C15B C16B 121.1(8) . . ?
C16B C15B H15B 119.4 . . ?
C15B C16B H16B 118.8 . . ?
C17B C16B C15B 122.4(7) . . ?
C17B C16B H16B 118.8 . . ?
C16B C17B H17B 121.5 . . ?
C16B C17B C18B 116.9(8) . . ?
C18B C17B H17B 121.5 . . ?
N6B C18B C13B 107.3(5) . . ?
N6B C18B C17B 131.9(7) . . ?
C13B C18B C17B 120.6(7) . . ?
N5B C19B N6B 111.7(6) . . ?
N5B C19B C9B 120.1(5) . . ?
N6B C19B C9B 128.1(6) . . ?
N6B C20B H20D 109.5 . . ?
N6B C20B H20E 109.5 . . ?
N6B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N7B C21B C7B 111.7(4) . . ?
N8B C21B N7B 127.3(5) . . ?
N8B C21B C7B 121.0(5) . . ?
N8B C22B H22B 118.8 . . ?
N8B C22B C23B 122.3(6) . . ?
C23B C22B H22B 118.8 . . ?
C22B C23B H23B 120.8 . . ?
C22B C23B C24B 118.4(5) . . ?
C24B C23B H23B 120.8 . . ?
N7B C24B C23B 120.7(5) . . ?
N7B C24B H24B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
N9B C25B C26B 131.9(6) . . ?
N9B C25B C30B 109.2(5) . . ?
C26B C25B C30B 118.9(5) . . ?
C25B C26B H26B 120.8 . . ?
C27B C26B C25B 118.4(6) . . ?
C27B C26B H26B 120.8 . . ?
C26B C27B H27B 119.5 . . ?
C26B C27B C28B 121.1(5) . . ?
C28B C27B H27B 119.5 . . ?
C27B C28B H28B 118.7 . . ?
C29B C28B C27B 122.6(6) . . ?
C29B C28B H28B 118.7 . . ?
C28B C29B H29B 122.1 . . ?
C28B C29B C30B 115.7(6) . . ?
C30B C29B H29B 122.1 . . ?
N10B C30B C25B 105.8(5) . . ?
N10B C30B C29B 130.9(6) . . ?
C29B C30B C25B 123.3(5) . . ?
N9B C31B N10B 113.1(5) . . ?
N9B C31B C33B 118.3(5) . . ?
N10B C31B C33B 128.6(5) . . ?
N10B C32B H32D 109.5 . . ?
N10B C32B H32E 109.5 . . ?
N10B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11B C33B C31B 113.4(5) . . ?
N12B C33B N11B 125.4(5) . . ?
N12B C33B C31B 121.2(6) . . ?
N12B C34B H34B 118.2 . . ?
N12B C34B C35B 123.5(7) . . ?
C35B C34B H34B 118.2 . . ?
C34B C35B H35B 121.4 . . ?
C36B C35B C34B 117.2(6) . . ?
C36B C35B H35B 121.4 . . ?
N11B C36B C35B 120.7(7) . . ?
N11B C36B H36B 119.7 . . ?
C35B C36B H36B 119.7 . . ?
O1A Cl1 O4A 107.0(3) . . ?
O2A Cl1 O1A 108.6(4) . . ?
O2A Cl1 O4A 108.2(4) . . ?
O3A Cl1 O1A 110.3(4) . . ?
O3A Cl1 O2A 112.4(4) . . ?
O3A Cl1 O4A 110.2(3) . . ?
O2B Cl1 O1B 97(2) . . ?
O2B Cl1 O3B 99(2) . . ?
O3B Cl1 O1B 84.5(17) . . ?
O4B Cl1 O1B 101(2) . . ?
O4B Cl1 O2B 150(3) . . ?
O4B Cl1 O3B 106(2) . . ?
O6 Cl2 O5 109.3(4) . . ?
O7 Cl2 O5 110.9(4) . . ?
O7 Cl2 O6 109.2(5) . . ?
O7 Cl2 O8 111.2(4) . . ?
O8 Cl2 O5 108.6(4) . . ?
O8 Cl2 O6 107.6(5) . . ?
O10 Cl3 O9 109.1(4) . . ?
O10 Cl3 O12 109.6(4) . . ?
O11 Cl3 O9 109.4(4) . . ?
O11 Cl3 O10 110.3(4) . . ?
O11 Cl3 O12 109.8(4) . . ?
O12 Cl3 O9 108.5(5) . . ?
O13 Cl4 O14A 108.5(5) . . ?
O13 Cl4 O15A 102.2(6) . . ?
O13 Cl4 O16A 129.1(6) . . ?
O13 Cl4 O16B 102.4(6) . . ?
O15A Cl4 O14A 101.1(7) . . ?
O15A Cl4 O16A 109.7(6) . . ?
O16A Cl4 O14A 103.0(7) . . ?
O14B Cl4 O13 99.7(6) . . ?
O14B Cl4 O16B 106.2(8) . . ?
O15B Cl4 O13 120.2(7) . . ?
O15B Cl4 O14B 120.8(9) . . ?
O15B Cl4 O16B 105.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -9.7(10) . . . . ?
Fe1 N1 C1 C6 170.8(4) . . . . ?
Fe1 N1 C7 N2 -173.5(3) . . . . ?
Fe1 N1 C7 C9 2.3(6) . . . . ?
Fe1 N3 C9 N4 170.6(4) . . . . ?
Fe1 N3 C9 C7 -5.7(6) . . . . ?
Fe1 N3 C12 C11 -166.8(4) . . . . ?
Fe1 N5 C13 C14 -4.2(10) . . . . ?
Fe1 N5 C13 C18 172.4(4) . . . . ?
Fe1 N5 C19 N6 -175.1(4) . . . . ?
Fe1 N5 C19 C21 -1.7(6) . . . . ?
Fe1 N7 C21 N8 177.8(4) . . . . ?
Fe1 N7 C21 C19 -0.3(6) . . . . ?
Fe1 N7 C24 C23 -177.3(4) . . . . ?
Fe1 N9 C25 C26 10.9(9) . . . . ?
Fe1 N9 C25 C30 -168.9(4) . . . . ?
Fe1 N9 C31 N10 172.3(3) . . . . ?
Fe1 N9 C31 C33 -7.8(5) . . . . ?
Fe1 N11 C33 N12 -174.8(4) . . . . ?
Fe1 N11 C33 C31 5.3(5) . . . . ?
Fe1 N11 C36 C35 176.1(4) . . . . ?
N1 C1 C2 C3 177.9(5) . . . . ?
N1 C1 C6 N2 -0.5(6) . . . . ?
N1 C1 C6 C5 -176.4(5) . . . . ?
N1 C7 C9 N3 2.3(7) . . . . ?
N1 C7 C9 N4 -174.1(5) . . . . ?
N2 C7 C9 N3 177.2(5) . . . . ?
N2 C7 C9 N4 0.8(9) . . . . ?
N4 C10 C11 C12 1.3(9) . . . . ?
N5 C13 C14 C15 176.5(6) . . . . ?
N5 C13 C18 N6 0.6(6) . . . . ?
N5 C13 C18 C17 -177.2(5) . . . . ?
N5 C19 C21 N7 1.3(7) . . . . ?
N5 C19 C21 N8 -176.8(5) . . . . ?
N6 C19 C21 N7 173.6(5) . . . . ?
N6 C19 C21 N8 -4.6(9) . . . . ?
N8 C22 C23 C24 0.7(10) . . . . ?
N9 C25 C26 C27 -178.5(5) . . . . ?
N9 C25 C30 N10 0.5(5) . . . . ?
N9 C25 C30 C29 179.6(5) . . . . ?
N9 C31 C33 N11 1.7(6) . . . . ?
N9 C31 C33 N12 -178.1(5) . . . . ?
N10 C31 C33 N11 -178.4(5) . . . . ?
N10 C31 C33 N12 1.8(8) . . . . ?
N12 C34 C35 C36 2.1(10) . . . . ?
C1 N1 C7 N2 -0.2(6) . . . . ?
C1 N1 C7 C9 175.5(5) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C1 C6 N2 -180.0(5) . . . . ?
C2 C1 C6 C5 4.1(8) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C4 C5 C6 N2 -178.3(6) . . . . ?
C4 C5 C6 C1 -3.6(8) . . . . ?
C6 N2 C7 N1 -0.1(6) . . . . ?
C6 N2 C7 C9 -175.3(5) . . . . ?
C6 C1 C2 C3 -2.7(8) . . . . ?
C7 N1 C1 C2 179.9(6) . . . . ?
C7 N1 C1 C6 0.4(6) . . . . ?
C7 N2 C6 C1 0.3(6) . . . . ?
C7 N2 C6 C5 175.6(6) . . . . ?
C8 N2 C6 C1 -176.7(5) . . . . ?
C8 N2 C6 C5 -1.4(10) . . . . ?
C8 N2 C7 N1 176.9(5) . . . . ?
C8 N2 C7 C9 1.7(9) . . . . ?
C9 N3 C12 C11 3.4(8) . . . . ?
C9 N4 C10 C11 1.1(9) . . . . ?
C10 N4 C9 N3 -1.3(9) . . . . ?
C10 N4 C9 C7 174.6(5) . . . . ?
C10 C11 C12 N3 -3.6(9) . . . . ?
C12 N3 C9 N4 -0.9(8) . . . . ?
C12 N3 C9 C7 -177.2(5) . . . . ?
C13 N5 C19 N6 -0.3(6) . . . . ?
C13 N5 C19 C21 173.1(5) . . . . ?
C13 C14 C15 C16 -1.6(10) . . . . ?
C14 C13 C18 N6 177.7(5) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
C14 C15 C16 C17 2.8(11) . . . . ?
C15 C16 C17 C18 -2.5(10) . . . . ?
C16 C17 C18 N6 -176.0(6) . . . . ?
C16 C17 C18 C13 1.2(9) . . . . ?
C18 N6 C19 N5 0.7(6) . . . . ?
C18 N6 C19 C21 -171.9(5) . . . . ?
C18 C13 C14 C15 0.3(9) . . . . ?
C19 N5 C13 C14 -176.8(6) . . . . ?
C19 N5 C13 C18 -0.2(6) . . . . ?
C19 N6 C18 C13 -0.7(6) . . . . ?
C19 N6 C18 C17 176.8(6) . . . . ?
C20 N6 C18 C13 179.6(5) . . . . ?
C20 N6 C18 C17 -2.8(10) . . . . ?
C20 N6 C19 N5 -179.7(5) . . . . ?
C20 N6 C19 C21 7.8(9) . . . . ?
C21 N7 C24 C23 0.0(8) . . . . ?
C21 N8 C22 C23 -0.6(9) . . . . ?
C22 N8 C21 N7 0.1(8) . . . . ?
C22 N8 C21 C19 178.0(5) . . . . ?
C22 C23 C24 N7 -0.5(9) . . . . ?
C24 N7 C21 N8 0.2(8) . . . . ?
C24 N7 C21 C19 -177.9(4) . . . . ?
C25 N9 C31 N10 0.4(5) . . . . ?
C25 N9 C31 C33 -179.6(4) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C25 C30 N10 -179.3(4) . . . . ?
C26 C25 C30 C29 -0.3(8) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 N10 177.9(5) . . . . ?
C28 C29 C30 C25 -0.9(8) . . . . ?
C30 N10 C31 N9 -0.1(6) . . . . ?
C30 N10 C31 C33 180.0(5) . . . . ?
C30 C25 C26 C27 1.3(7) . . . . ?
C31 N9 C25 C26 179.2(5) . . . . ?
C31 N9 C25 C30 -0.6(5) . . . . ?
C31 N10 C30 C25 -0.3(5) . . . . ?
C31 N10 C30 C29 -179.2(5) . . . . ?
C32 N10 C30 C25 -179.6(5) . . . . ?
C32 N10 C30 C29 1.5(9) . . . . ?
C32 N10 C31 N9 179.1(5) . . . . ?
C32 N10 C31 C33 -0.8(9) . . . . ?
C33 N11 C36 C35 -1.1(7) . . . . ?
C33 N12 C34 C35 -0.6(9) . . . . ?
C34 N12 C33 N11 -1.9(8) . . . . ?
C34 N12 C33 C31 178.0(5) . . . . ?
C34 C35 C36 N11 -1.1(9) . . . . ?
C36 N11 C33 N12 2.8(8) . . . . ?
C36 N11 C33 C31 -177.1(4) . . . . ?
Fe1B N1B C1B C2B 2.9(11) . . . . ?
Fe1B N1B C1B C6B -174.8(4) . . . . ?
Fe1B N1B C7B N2B 177.4(4) . . . . ?
Fe1B N1B C7B C21B 4.3(6) . . . . ?
Fe1B N3B C9B N4B -170.6(4) . . . . ?
Fe1B N3B C9B C19B 6.9(5) . . . . ?
Fe1B N3B C12B C11B 165.9(4) . . . . ?
Fe1B N5B C13B C14B 9.5(10) . . . . ?
Fe1B N5B C13B C18B -171.0(4) . . . . ?
Fe1B N5B C19B N6B 172.6(3) . . . . ?
Fe1B N5B C19B C9B -3.7(6) . . . . ?
Fe1B N7B C21B N8B -176.1(5) . . . . ?
Fe1B N7B C21B C7B 0.6(6) . . . . ?
Fe1B N7B C24B C23B 174.3(4) . . . . ?
Fe1B N9B C25B C26B -11.7(9) . . . . ?
Fe1B N9B C25B C30B 167.0(4) . . . . ?
Fe1B N9B C31B N10B -170.4(3) . . . . ?
Fe1B N9B C31B C33B 8.9(5) . . . . ?
Fe1B N11B C33B N12B 174.5(4) . . . . ?
Fe1B N11B C33B C31B -5.2(5) . . . . ?
Fe1B N11B C36B C35B -176.3(5) . . . . ?
N1B C1B C2B C3B -176.6(6) . . . . ?
N1B C1B C6B N2B -1.2(7) . . . . ?
N1B C1B C6B C5B 178.0(6) . . . . ?
N1B C7B C21B N7B -3.3(7) . . . . ?
N1B C7B C21B N8B 173.6(5) . . . . ?
N2B C7B C21B N7B -175.2(5) . . . . ?
N2B C7B C21B N8B 1.7(9) . . . . ?
N3B C9B C19B N5B -2.4(7) . . . . ?
N3B C9B C19B N6B -177.9(5) . . . . ?
N4B C9B C19B N5B 175.1(5) . . . . ?
N4B C9B C19B N6B -0.4(9) . . . . ?
N4B C10B C11B C12B -0.3(9) . . . . ?
N5B C13B C14B C15B -178.9(6) . . . . ?
N5B C13B C18B N6B 1.5(6) . . . . ?
N5B C13B C18B C17B 176.9(5) . . . . ?
N8B C22B C23B C24B -1.3(10) . . . . ?
N9B C25B C26B C27B 176.7(5) . . . . ?
N9B C25B C30B N10B -0.4(5) . . . . ?
N9B C25B C30B C29B -178.4(5) . . . . ?
N9B C31B C33B N11B -2.6(6) . . . . ?
N9B C31B C33B N12B 177.8(5) . . . . ?
N10B C31B C33B N11B 176.6(5) . . . . ?
N10B C31B C33B N12B -3.1(8) . . . . ?
N12B C34B C35B C36B -0.7(11) . . . . ?
C1B N1B C7B N2B 0.9(6) . . . . ?
C1B N1B C7B C21B -172.1(5) . . . . ?
C1B C2B C3B C4B -0.9(10) . . . . ?
C2B C1B C6B N2B -179.2(5) . . . . ?
C2B C1B C6B C5B 0.0(9) . . . . ?
C2B C3B C4B C5B -0.1(11) . . . . ?
C3B C4B C5B C6B 1.1(10) . . . . ?
C4B C5B C6B N2B 178.0(7) . . . . ?
C4B C5B C6B C1B -1.0(10) . . . . ?
C6B N2B C7B N1B -1.7(7) . . . . ?
C6B N2B C7B C21B 170.6(6) . . . . ?
C6B C1B C2B C3B 1.0(9) . . . . ?
C7B N1B C1B C2B 177.9(6) . . . . ?
C7B N1B C1B C6B 0.2(6) . . . . ?
C7B N2B C6B C1B 1.7(6) . . . . ?
C7B N2B C6B C5B -177.4(7) . . . . ?
C8B N2B C6B C1B -177.6(6) . . . . ?
C8B N2B C6B C5B 3.3(11) . . . . ?
C8B N2B C7B N1B 177.6(6) . . . . ?
C8B N2B C7B C21B -10.1(10) . . . . ?
C9B N3B C12B C11B -2.0(8) . . . . ?
C9B N4B C10B C11B -2.4(9) . . . . ?
C10B N4B C9B N3B 3.1(9) . . . . ?
C10B N4B C9B C19B -174.1(5) . . . . ?
C10B C11B C12B N3B 2.6(9) . . . . ?
C12B N3B C9B N4B -0.9(8) . . . . ?
C12B N3B C9B C19B 176.5(5) . . . . ?
C13B N5B C19B N6B 0.1(6) . . . . ?
C13B N5B C19B C9B -176.1(5) . . . . ?
C13B C14B C15B C16B 0.3(9) . . . . ?
C14B C13B C18B N6B -179.0(5) . . . . ?
C14B C13B C18B C17B -3.6(9) . . . . ?
C14B C15B C16B C17B -0.8(11) . . . . ?
C15B C16B C17B C18B -0.9(10) . . . . ?
C16B C17B C18B N6B 177.2(6) . . . . ?
C16B C17B C18B C13B 3.0(9) . . . . ?
C18B N6B C19B N5B 0.9(6) . . . . ?
C18B N6B C19B C9B 176.7(5) . . . . ?
C18B C13B C14B C15B 1.8(9) . . . . ?
C19B N5B C13B C14B 179.6(6) . . . . ?
C19B N5B C13B C18B -1.0(6) . . . . ?
C19B N6B C18B C13B -1.4(6) . . . . ?
C19B N6B C18B C17B -176.2(6) . . . . ?
C20B N6B C18B C13B 176.5(6) . . . . ?
C20B N6B C18B C17B 1.7(10) . . . . ?
C20B N6B C19B N5B -176.9(6) . . . . ?
C20B N6B C19B C9B -1.1(10) . . . . ?
C21B N7B C24B C23B -2.0(8) . . . . ?
C21B N8B C22B C23B 0.0(10) . . . . ?
C22B N8B C21B N7B 0.3(9) . . . . ?
C22B N8B C21B C7B -176.1(6) . . . . ?
C22B C23B C24B N7B 2.3(9) . . . . ?
C24B N7B C21B N8B 0.6(9) . . . . ?
C24B N7B C21B C7B 177.3(5) . . . . ?
C25B N9B C31B N10B 0.6(5) . . . . ?
C25B N9B C31B C33B 179.9(4) . . . . ?
C25B C26B C27B C28B 2.0(8) . . . . ?
C26B C25B C30B N10B 178.5(4) . . . . ?
C26B C25B C30B C29B 0.4(8) . . . . ?
C26B C27B C28B C29B -0.8(9) . . . . ?
C27B C28B C29B C30B -0.7(8) . . . . ?
C28B C29B C30B N10B -176.7(5) . . . . ?
C28B C29B C30B C25B 0.8(8) . . . . ?
C30B N10B C31B N9B -0.9(5) . . . . ?
C30B N10B C31B C33B 179.9(5) . . . . ?
C30B C25B C26B C27B -1.8(7) . . . . ?
C31B N9B C25B C26B -178.8(5) . . . . ?
C31B N9B C25B C30B -0.1(5) . . . . ?
C31B N10B C30B C25B 0.7(5) . . . . ?
C31B N10B C30B C29B 178.6(5) . . . . ?
C32B N10B C30B C25B -179.9(4) . . . . ?
C32B N10B C30B C29B -2.0(8) . . . . ?
C32B N10B C31B N9B 179.8(5) . . . . ?
C32B N10B C31B C33B 0.6(9) . . . . ?
C33B N11B C36B C35B 2.0(8) . . . . ?
C33B N12B C34B C35B -1.0(10) . . . . ?
C34B N12B C33B N11B 3.4(9) . . . . ?
C34B N12B C33B C31B -177.0(5) . . . . ?
C34B C35B C36B N11B 0.2(10) . . . . ?
C36B N11B C33B N12B -3.9(8) . . . . ?
C36B N11B C33B C31B 176.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.773
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.870(2)
2 0.130(2)

####################################################################### 
# 
# 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_12_FeL7PF6BF4
_database_code_depnum_ccdc_archive 'CCDC 2041629'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H30 Fe N12), 1.502(F6 P), 2.498(B F4), C H4 O'
_chemical_formula_sum            'C73 H64 B2.50 F19 Fe2 N24 O P1.50'
_chemical_formula_weight         1839.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H64 B2 F20 Fe2 N24 O1 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.82600(10)
_cell_length_b                   21.23850(10)
_cell_length_c                   18.88290(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.0140(10)
_cell_angle_gamma                90
_cell_volume                     7476.33(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48819
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0550
_cell_measurement_theta_min      3.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.1083
0 0 1 0.0829
1 0 0 0.0243
-1 0 0 0.0315
0 1 0 0.0134
0 -1 0 0.0175

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 -1.0001 -2.0004 -0.1082 -0.0940 0.1090
-0.0001 -0.0002 1.0001 0.0621 0.0116 -0.0530
0.9999 -0.0000 -0.0003 -0.0421 -0.0125 -0.0700
-0.9999 0.0000 0.0003 0.0421 0.0125 0.0700
-0.0005 1.0005 0.0002 -0.0159 0.0707 -0.0030
0.0005 -1.0005 -0.0002 0.0159 -0.0707 0.0030

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            96589
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.447
_diffrn_reflns_theta_min         3.105
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  64.00   0.50   11.42    --   32.00  79.00-176.07   50
  2  ω    -83.00 -27.00   0.50   11.42    --  -52.43 -15.00-180.00  112
  3  ω    -81.00 -26.00   0.50   11.42    --  -52.43   0.00  60.00  110
  4  ω     34.00  94.00   0.50   11.42    --   68.73-125.00 120.00  120
  5  ω     36.00  72.00   0.50   11.42    --   68.73-125.00  30.00   72
  6  ω     82.00 109.00   0.50   11.42    --   69.88  15.00  60.00   54
  7  ω     43.00  75.00   0.50   11.42    --   69.88-140.00-106.00   64
  8  ω     50.00  76.00   0.50   11.42    --   69.88  15.00  60.00   52
  9  ω     41.00  90.00   0.50   11.42    --   69.88-125.00 -60.00   98
 10  ω     52.00  97.00   0.50   11.42    --   75.25-118.00  91.31   90
 11  ω     42.00  67.00   0.50   11.42    --   75.25 -89.00 -45.35   50
 12  ω     62.00  88.00   0.50   11.42    --   75.25-127.00  24.53   52
 13  ω     42.00  72.00   0.50   11.42    --   75.25-119.00 -39.94   60
 14  ω     66.00 119.00   0.50   11.42    --   75.25  21.00 161.85  106
 15  ω     78.00 108.00   0.50   11.42    --   75.25-139.00 -97.01   60
 16  ω     63.00  97.00   0.50   11.42    --   75.25-117.00  79.29   68
 17  ω     82.00 116.00   0.50   11.42    --   75.25-153.00 167.69   68
 18  ω     38.00  90.00   0.50   11.42    --   75.25-108.00  45.47  104
 19  ω     80.00 108.00   0.50   11.42    --   75.25   4.00 175.05   56
 20  ω     70.00  96.00   0.50   11.42    --   75.25-116.00 105.90   52
 21  ω     66.00  91.00   0.50   11.42    --   75.25-109.00-140.86   50
 22  ω     46.00 107.00   0.50   11.42    --   75.25  11.00-117.47  122
 23  ω     55.00 101.00   0.50   11.42    --   75.25-129.00 173.37   92
 24  ω     50.00  91.00   0.50   11.42    --   75.25-123.00  38.29   82
 25  ω     43.00  75.00   0.50   11.42    --   75.25   4.00 175.05   64
 26  ω     36.00  61.00   0.50   11.42    --   75.25 -59.00 -13.69   50
 27  ω     42.00  87.00   0.50   11.42    --   75.25-107.00 -99.69   90
 28  ω     50.00  75.00   0.50   11.42    --   75.25  16.00  35.22   50
 29  ω     86.00 112.00   0.50   11.42    --   75.25  21.00 105.23   52
 30  ω     46.00  71.00   0.50   11.42    --   75.25-100.00  81.88   50
 31  ω     40.00  65.00   0.50   11.42    --   75.25 -97.00  20.76   50
 32  ω     58.00  96.00   0.50   11.42    --   75.25-116.00-108.58   76
 33  ω     71.00  96.00   0.50   11.42    --   75.25-115.00 139.37   50
 34  ω     93.00 118.00   0.50   11.42    --   75.25  16.00  35.22   50
 35  ω     90.00 117.00   0.50   11.42    --   75.25  51.00-140.29   54
 36  ω     53.00  97.00   0.50   11.42    --   75.25-118.00-174.11   88
 37  ω     88.00 113.00   0.50   11.42    --   75.25  35.00   9.70   50
 38  ω     48.00  89.00   0.50   11.42    --   75.25   3.00-101.75   82
 39  ω     64.00  90.00   0.50   11.42    --   75.25  21.00  14.62   52
 40  ω     46.00  71.00   0.50   11.42    --   75.25-117.00 -48.87   50
 41  ω     39.00  65.00   0.50   11.42    --   75.25-110.00-115.72   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0420961000
_diffrn_orient_matrix_UB_12      -0.0159204000
_diffrn_orient_matrix_UB_13      0.0620501000
_diffrn_orient_matrix_UB_21      -0.0125264000
_diffrn_orient_matrix_UB_22      0.0706839000
_diffrn_orient_matrix_UB_23      0.0116624000
_diffrn_orient_matrix_UB_31      -0.0699961000
_diffrn_orient_matrix_UB_32      -0.0030420000
_diffrn_orient_matrix_UB_33      -0.0529709000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13422
_reflns_number_total             14949
_reflns_odcompleteness_completeness 96.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.85
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1253
_refine_ls_number_reflns         14949
_refine_ls_number_restraints     395
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+4.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          
;
COMMENTS

One tetrafluoroborate anion is disordered and was refined using the following restraints/constraints :
SADI 0.04 F5B F6B F5B F7B F5B F8B F6B F7B F6B F8B F7B F8B
SADI F6A B2A F5A B2A F8A B2A F7A B2A
SADI 0.04 F5A F6A F5A F7A F5A F8A F6A F7A F6A F8A F7A F8A
SADI F5B B2B F6B B2B F7B B2B F8B B2B
SIMU F5A > B2B
EADP F5B F6A
RIGU F5B F6B F7B F8B B2B
RIGU F5A F6A F7A F8A B2A
EADP B2A B2B


One methanol molecule is disordered and wsa refined using the following restraints/constraints:

SADI O1 C1S O2 C2S
RIGU O2 C2S
RIGU O1 C1S
SIMU C2S C1S
SIMU O2 O1




Two sites are mixed PF6/BF4 sites with a majoritary PF6 components. They were refined using the following restraints/constraints:

EADP P1 B3
SADI F22 B3 F24 B3 F21 B3 F23 B3
SADI 0.04 F22 F24 F24 F23 F23 F21 F23 F22 F22 F21 F21 F24
RIGU 0.001 0.001 F24 B3 F23 F21 F22


SADI 0.04 F25 F28 F28 F26 F26 F27 F27 F25 F28 F27 F25 F26
SADI B4 F25 B4 F28 B4 F26 B4 F27
SIMU B4 F25 F28 F26 F27
DFIX 1.42 B4 F25 B4 F28 B4 F26 B4 F27
RIGU B4 F25 F28 F26 F27
EADP B4 PB
RIGU 0.001 0.001 F25 B4 F28 F26 F27
EADP F19 F26
 (The model for this second site is not fitted perfectly. Maybe a second BF4 component should be used but we couldn't get a satisfactory model.)
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 B4-F25 = B4-F28 = B4-F26 = B4-F27
 1.42 with sigma of 0.02
 F5B-F6B \\sim F5B-F7B \\sim F5B-F8B \\sim F6B-F7B \\sim F6B-F8B \\sim F7B-F8B
 with sigma of 0.04
 F25-F28 \\sim F28-F26 \\sim F26-F27 \\sim F27-F25 \\sim F28-F27 \\sim F25-F26
 with sigma of 0.04
 F22-B3 \\sim F24-B3 \\sim F21-B3 \\sim F23-B3
 with sigma of 0.02
 F22-F24 \\sim F24-F23 \\sim F23-F21 \\sim F23-F22 \\sim F22-F21 \\sim F21-F24
 with sigma of 0.04
 B4-F25 \\sim B4-F28 \\sim B4-F26 \\sim B4-F27
 with sigma of 0.02
 O1-C1S \\sim O2-C2S
 with sigma of 0.02
 F6A-B2A \\sim F5A-B2A \\sim F8A-B2A \\sim F7A-B2A
 with sigma of 0.02
 F5A-F6A \\sim F5A-F7A \\sim F5A-F8A \\sim F6A-F7A \\sim F6A-F8A \\sim F7A-F8A
 with sigma of 0.04
 F5B-B2B \\sim F6B-B2B \\sim F7B-B2B \\sim F8B-B2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B4 \\sim F25 \\sim F28 \\sim F26 \\sim F27: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2S \\sim C1S: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O2 \\sim O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
F5A \\sim F5B \\sim F6A \\sim F6B \\sim F7A \\sim F7B \\sim F8A \\sim F8B \\sim
B2A \\sim B2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(P1) = Uanis(B3)
Uanis(F5B) = Uanis(F6A)
Uanis(B2A) = Uanis(B2B)
Uanis(B4) = Uanis(PB)
Uanis(F19) = Uanis(F26)
4. Rigid body (RIGU) restrains
 F24, B3, F23, F21, F22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B4, F25, F28, F26, F27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5B, F6B, F7B, F8B, B2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5A, F6A, F7A, F8A, B2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F25, B4, F28, F26, F27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=Sof(B2B)=Sof(O1)=Sof(H1)=Sof(C1S)=
 Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=1-FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=Sof(B2A)=Sof(O2)=Sof(H2A)=Sof(C2S)=
 Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(1)
 Sof(B3)=Sof(F24)=Sof(F23)=Sof(F21)=Sof(F22)=1-FVAR(2)
 Sof(P1)=Sof(F14)=Sof(F9)=Sof(F13)=Sof(F10)=Sof(F12)=Sof(F11)=FVAR(2)
 Sof(B4)=Sof(F25)=Sof(F28)=Sof(F26)=Sof(F27)=1-FVAR(3)
 Sof(PB)=Sof(F18)=Sof(F17)=Sof(F19)=Sof(F20)=Sof(F16)=Sof(F15)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B),
  C16B(H16B), C17B(H17B), C21B(H21B), C22B(H22B), C23B(H23B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C34B(H34B), C35B(H35B), C36B(H36B)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C7B(H7BA,H7BB,
 H7BC), C24B(H24D,H24E,H24F), C31B(H31D,H31E,H31F), C2S(H2SA,H2SB,H2SC),
 C1S(H1SA,H1SB,H1SC)
6.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25608(2) 0.09127(2) 0.27800(2) 0.01747(7) Uani 1 1 d . . . . .
N1 N 0.23211(8) 0.09080(8) 0.17337(8) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.33135(8) 0.14999(7) 0.25239(9) 0.0214(3) Uani 1 1 d . . . . .
N3 N 0.18464(8) 0.02755(8) 0.29764(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.31459(8) 0.01397(8) 0.27471(8) 0.0208(3) Uani 1 1 d . . . . .
N5 N 0.28334(8) 0.10426(8) 0.38259(8) 0.0213(3) Uani 1 1 d . . . . .
N6 N 0.19405(8) 0.16531(8) 0.29171(9) 0.0216(3) Uani 1 1 d . . . . .
N7 N 0.24862(9) 0.13044(8) 0.06718(9) 0.0260(4) Uani 1 1 d . . . . .
N8 N 0.43605(9) 0.21320(8) 0.27820(10) 0.0288(4) Uani 1 1 d . . . . .
N9 N 0.16392(9) -0.07117(8) 0.33085(9) 0.0236(3) Uani 1 1 d . . . . .
N10 N 0.42187(10) -0.04170(9) 0.26099(11) 0.0324(4) Uani 1 1 d . . . . .
N11 N 0.28306(9) 0.16993(9) 0.47523(9) 0.0270(4) Uani 1 1 d . . . . .
N12 N 0.10113(10) 0.23904(10) 0.25518(11) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.18464(10) 0.06147(10) 0.12136(10) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.13479(12) 0.01293(11) 0.12566(11) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.127775 -0.004723 0.170386 0.037 Uiso 1 1 calc R U . . .
C3 C 0.09649(13) -0.00814(13) 0.06277(12) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.063089 -0.041505 0.064099 0.048 Uiso 1 1 calc R U . . .
C4 C 0.10570(14) 0.01869(13) -0.00363(12) 0.0412(6) Uani 1 1 d . . . . .
H4 H 0.077651 0.003436 -0.045863 0.049 Uiso 1 1 calc R U . . .
C5 C 0.15424(13) 0.06641(12) -0.00900(11) 0.0359(5) Uani 1 1 d . . . . .
H5 H 0.160060 0.084630 -0.053775 0.043 Uiso 1 1 calc R U . . .
C6 C 0.19431(11) 0.08660(10) 0.05449(11) 0.0269(4) Uani 1 1 d . . . . .
C7 C 0.27449(13) 0.16991(12) 0.01251(12) 0.0367(5) Uani 1 1 d . . . . .
H7A H 0.271017 0.214347 0.025575 0.055 Uiso 1 1 calc R U . . .
H7B H 0.245141 0.162349 -0.033784 0.055 Uiso 1 1 calc R U . . .
H7C H 0.324606 0.159441 0.009154 0.055 Uiso 1 1 calc R U . . .
C8 C 0.26990(10) 0.13051(9) 0.13895(10) 0.0218(4) Uani 1 1 d . . . . .
C9 C 0.32851(10) 0.16408(9) 0.18137(10) 0.0226(4) Uani 1 1 d . . . . .
C10 C 0.37962(11) 0.20242(10) 0.15761(12) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.377751 0.212857 0.108464 0.035 Uiso 1 1 calc R U . . .
C11 C 0.43364(11) 0.22495(10) 0.20856(13) 0.0311(5) Uani 1 1 d . . . . .
H11 H 0.470570 0.249851 0.193252 0.037 Uiso 1 1 calc R U . . .
C12 C 0.38435(10) 0.17686(9) 0.29691(11) 0.0249(4) Uani 1 1 d . . . . .
H12 H 0.385026 0.169199 0.346565 0.030 Uiso 1 1 calc R U . . .
C13 C 0.11528(10) 0.02476(9) 0.31482(9) 0.0208(4) Uani 1 1 d . . . . .
C14 C 0.06201(10) 0.07090(10) 0.31461(11) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.069223 0.112638 0.298978 0.031 Uiso 1 1 calc R U . . .
C15 C -0.00147(11) 0.05324(11) 0.33805(12) 0.0310(5) Uani 1 1 d . . . . .
H15 H -0.038407 0.083605 0.338809 0.037 Uiso 1 1 calc R U . . .
C16 C -0.01261(11) -0.00820(12) 0.36065(12) 0.0327(5) Uani 1 1 d . . . . .
H16 H -0.056675 -0.018142 0.377189 0.039 Uiso 1 1 calc R U . . .
C17 C 0.03809(11) -0.05478(11) 0.35977(11) 0.0300(4) Uani 1 1 d . . . . .
H17 H 0.029918 -0.096624 0.374480 0.036 Uiso 1 1 calc R U . . .
C18 C 0.10244(10) -0.03701(10) 0.33596(10) 0.0233(4) Uani 1 1 d . . . . .
C19 C 0.21090(10) -0.03053(9) 0.30733(10) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.28368(10) -0.04101(9) 0.29209(10) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.32098(11) -0.09720(10) 0.29419(12) 0.0306(4) Uani 1 1 d . . . . .
H21 H 0.299514 -0.135746 0.305446 0.037 Uiso 1 1 calc R U . . .
C22 C 0.39106(12) -0.09504(10) 0.27918(13) 0.0341(5) Uani 1 1 d . . . . .
H22 H 0.418215 -0.132879 0.281929 0.041 Uiso 1 1 calc R U . . .
C23 C 0.38178(10) 0.01012(10) 0.25898(11) 0.0264(4) Uani 1 1 d . . . . .
H23 H 0.402795 0.048013 0.245058 0.032 Uiso 1 1 calc R U . . .
C24 C 0.17325(13) -0.13809(10) 0.34795(13) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.133349 -0.152683 0.371945 0.053 Uiso 1 1 calc R U . . .
H24B H 0.218558 -0.144317 0.379612 0.053 Uiso 1 1 calc R U . . .
H24C H 0.174078 -0.162102 0.303758 0.053 Uiso 1 1 calc R U . . .
C25 C 0.33236(10) 0.08208(10) 0.43858(10) 0.0233(4) Uani 1 1 d . . . . .
C26 C 0.37569(11) 0.02832(11) 0.44583(12) 0.0288(4) Uani 1 1 d . . . . .
H26 H 0.375751 -0.000709 0.407564 0.035 Uiso 1 1 calc R U . . .
C27 C 0.41831(11) 0.01896(12) 0.51049(12) 0.0337(5) Uani 1 1 d . . . . .
H27 H 0.446151 -0.018391 0.517615 0.040 Uiso 1 1 calc R U . . .
C28 C 0.42160(13) 0.06329(13) 0.56616(12) 0.0383(5) Uani 1 1 d . . . . .
H28 H 0.453974 0.056468 0.608756 0.046 Uiso 1 1 calc R U . . .
C29 C 0.37920(13) 0.11624(12) 0.56055(11) 0.0357(5) Uani 1 1 d . . . . .
H29 H 0.381021 0.145972 0.598346 0.043 Uiso 1 1 calc R U . . .
C30 C 0.33335(11) 0.12401(10) 0.49643(11) 0.0275(4) Uani 1 1 d . . . . .
C31 C 0.26945(14) 0.22458(12) 0.51870(12) 0.0403(5) Uani 1 1 d . . . . .
H31A H 0.264050 0.262277 0.488503 0.060 Uiso 1 1 calc R U . . .
H31B H 0.309814 0.230339 0.556920 0.060 Uiso 1 1 calc R U . . .
H31C H 0.225367 0.217681 0.539769 0.060 Uiso 1 1 calc R U . . .
C32 C 0.25432(10) 0.15541(9) 0.40755(10) 0.0229(4) Uani 1 1 d . . . . .
C33 C 0.19828(10) 0.18731(9) 0.35983(11) 0.0236(4) Uani 1 1 d . . . . .
C34 C 0.15151(12) 0.23281(11) 0.37798(12) 0.0334(5) Uani 1 1 d . . . . .
H34 H 0.152467 0.246686 0.425926 0.040 Uiso 1 1 calc R U . . .
C35 C 0.10356(13) 0.25696(12) 0.32315(14) 0.0398(5) Uani 1 1 d . . . . .
H35 H 0.070479 0.287987 0.334247 0.048 Uiso 1 1 calc R U . . .
C36 C 0.14661(11) 0.19399(10) 0.24270(12) 0.0282(4) Uani 1 1 d . . . . .
H36 H 0.145416 0.180824 0.194470 0.034 Uiso 1 1 calc R U . . .
Fe1B Fe 0.79567(2) 0.45545(2) 0.27439(2) 0.01738(7) Uani 1 1 d . . . . .
N1B N 0.75517(8) 0.45672(7) 0.17232(8) 0.0197(3) Uani 1 1 d . . . . .
N2B N 0.86258(8) 0.51600(8) 0.23906(8) 0.0209(3) Uani 1 1 d . . . . .
N3B N 0.72675(8) 0.39161(8) 0.29686(8) 0.0201(3) Uani 1 1 d . . . . .
N4B N 0.85187(8) 0.37916(7) 0.26237(8) 0.0191(3) Uani 1 1 d . . . . .
N5B N 0.83568(9) 0.46509(8) 0.37734(8) 0.0223(3) Uani 1 1 d . . . . .
N6B N 0.73723(8) 0.52877(8) 0.29969(9) 0.0222(3) Uani 1 1 d . . . . .
N7B N 0.74185(8) 0.51124(8) 0.07022(8) 0.0233(3) Uani 1 1 d . . . . .
N8B N 0.96567(9) 0.58219(8) 0.24941(10) 0.0281(4) Uani 1 1 d . . . . .
N9B N 0.70257(9) 0.29042(8) 0.31595(9) 0.0247(3) Uani 1 1 d . . . . .
N10B N 0.95490(9) 0.32514(8) 0.23366(9) 0.0272(4) Uani 1 1 d . . . . .
N11B N 0.83024(10) 0.51354(9) 0.48174(9) 0.0292(4) Uani 1 1 d . . . . .
N12B N 0.65147(10) 0.61129(9) 0.27437(10) 0.0328(4) Uani 1 1 d . . . . .
C1B C 0.70115(10) 0.42807(9) 0.12578(10) 0.0203(4) Uani 1 1 d . . . . .
C2B C 0.65929(10) 0.37419(9) 0.13192(10) 0.0232(4) Uani 1 1 d . . . . .
H2B H 0.664831 0.349733 0.174456 0.028 Uiso 1 1 calc R U . . .
C3B C 0.60979(11) 0.35809(10) 0.07384(11) 0.0274(4) Uani 1 1 d . . . . .
H3B H 0.580773 0.321825 0.076648 0.033 Uiso 1 1 calc R U . . .
C4B C 0.60112(11) 0.39396(11) 0.01055(11) 0.0302(4) Uani 1 1 d . . . . .
H4B H 0.566132 0.381440 -0.028075 0.036 Uiso 1 1 calc R U . . .
C5B C 0.64178(11) 0.44646(11) 0.00311(11) 0.0291(4) Uani 1 1 d . . . . .
H5B H 0.635770 0.470607 -0.039656 0.035 Uiso 1 1 calc R U . . .
C6B C 0.69242(10) 0.46270(9) 0.06141(10) 0.0229(4) Uani 1 1 d . . . . .
C7B C 0.74513(12) 0.56182(11) 0.01819(11) 0.0317(5) Uani 1 1 d . . . . .
H7BA H 0.751557 0.602269 0.043246 0.048 Uiso 1 1 calc R U . . .
H7BB H 0.700408 0.562633 -0.015296 0.048 Uiso 1 1 calc R U . . .
H7BC H 0.785609 0.554456 -0.008239 0.048 Uiso 1 1 calc R U . . .
C8B C 0.77896(10) 0.50436(9) 0.13651(10) 0.0208(4) Uani 1 1 d . . . . .
C9B C 0.84174(10) 0.53795(9) 0.17154(10) 0.0215(4) Uani 1 1 d . . . . .
C10B C 0.88126(11) 0.58342(10) 0.14205(12) 0.0269(4) Uani 1 1 d . . . . .
H10B H 0.866555 0.599679 0.095438 0.032 Uiso 1 1 calc R U . . .
C11B C 0.94338(11) 0.60420(10) 0.18367(12) 0.0298(4) Uani 1 1 d . . . . .
H11B H 0.971402 0.635502 0.164623 0.036 Uiso 1 1 calc R U . . .
C12B C 0.92363(10) 0.53953(9) 0.27400(11) 0.0249(4) Uani 1 1 d . . . . .
H12B H 0.938331 0.524190 0.321014 0.030 Uiso 1 1 calc R U . . .
C13B C 0.65624(10) 0.38760(10) 0.31015(9) 0.0220(4) Uani 1 1 d . . . . .
C14B C 0.60229(10) 0.43330(11) 0.30883(10) 0.0258(4) Uani 1 1 d . . . . .
H14B H 0.611228 0.476293 0.299362 0.031 Uiso 1 1 calc R U . . .
C15B C 0.53538(11) 0.41300(12) 0.32194(11) 0.0315(5) Uani 1 1 d . . . . .
H15B H 0.497548 0.442763 0.320674 0.038 Uiso 1 1 calc R U . . .
C16B C 0.52192(11) 0.34995(12) 0.33699(12) 0.0349(5) Uani 1 1 d . . . . .
H16B H 0.475556 0.338298 0.346809 0.042 Uiso 1 1 calc R U . . .
C17B C 0.57403(11) 0.30433(12) 0.33795(12) 0.0333(5) Uani 1 1 d . . . . .
H17B H 0.564951 0.261535 0.348262 0.040 Uiso 1 1 calc R U . . .
C18B C 0.64107(10) 0.32450(10) 0.32289(10) 0.0251(4) Uani 1 1 d . . . . .
C19B C 0.75149(10) 0.33279(9) 0.29906(10) 0.0213(4) Uani 1 1 d . . . . .
C20B C 0.82190(10) 0.32314(9) 0.27736(10) 0.0209(4) Uani 1 1 d . . . . .
C21B C 0.85702(11) 0.26702(10) 0.26892(11) 0.0274(4) Uani 1 1 d . . . . .
H21B H 0.836145 0.227680 0.278177 0.033 Uiso 1 1 calc R U . . .
C22B C 0.92398(11) 0.27049(10) 0.24639(12) 0.0297(4) Uani 1 1 d . . . . .
H22B H 0.948806 0.232475 0.239745 0.036 Uiso 1 1 calc R U . . .
C23B C 0.91730(10) 0.37665(9) 0.24198(10) 0.0223(4) Uani 1 1 d . . . . .
H23B H 0.938765 0.415690 0.232573 0.027 Uiso 1 1 calc R U . . .
C24B C 0.70968(12) 0.22238(10) 0.32627(14) 0.0357(5) Uani 1 1 d . . . . .
H24D H 0.667709 0.206190 0.345838 0.054 Uiso 1 1 calc R U . . .
H24E H 0.753151 0.213281 0.359646 0.054 Uiso 1 1 calc R U . . .
H24F H 0.712949 0.202041 0.280251 0.054 Uiso 1 1 calc R U . . .
C25B C 0.88812(10) 0.43928(10) 0.42831(10) 0.0242(4) Uani 1 1 d . . . . .
C26B C 0.93838(11) 0.39162(11) 0.42450(12) 0.0310(4) Uani 1 1 d . . . . .
H26B H 0.941620 0.370573 0.380676 0.037 Uiso 1 1 calc R U . . .
C27B C 0.98326(13) 0.37583(12) 0.48601(12) 0.0372(5) Uani 1 1 d . . . . .
H27B H 1.017898 0.343541 0.484257 0.045 Uiso 1 1 calc R U . . .
C28B C 0.97887(14) 0.40652(12) 0.55130(12) 0.0387(5) Uani 1 1 d . . . . .
H28B H 1.010436 0.394296 0.592720 0.046 Uiso 1 1 calc R U . . .
C29B C 0.93001(13) 0.45373(11) 0.55655(12) 0.0367(5) Uani 1 1 d . . . . .
H29B H 0.927191 0.474581 0.600575 0.044 Uiso 1 1 calc R U . . .
C30B C 0.88448(12) 0.46972(10) 0.49392(11) 0.0285(4) Uani 1 1 d . . . . .
C31B C 0.81000(15) 0.55751(13) 0.53565(12) 0.0425(6) Uani 1 1 d . . . . .
H31D H 0.760483 0.549178 0.543460 0.064 Uiso 1 1 calc R U . . .
H31E H 0.813833 0.600846 0.518761 0.064 Uiso 1 1 calc R U . . .
H31F H 0.842188 0.551813 0.580647 0.064 Uiso 1 1 calc R U . . .
C32B C 0.80287(11) 0.50879(9) 0.41159(10) 0.0242(4) Uani 1 1 d . . . . .
C33B C 0.74617(11) 0.54534(10) 0.37001(11) 0.0253(4) Uani 1 1 d . . . . .
C34B C 0.70567(13) 0.59274(11) 0.39435(12) 0.0343(5) Uani 1 1 d . . . . .
H34B H 0.709686 0.602754 0.443779 0.041 Uiso 1 1 calc R U . . .
C35B C 0.65914(13) 0.62504(11) 0.34423(13) 0.0376(5) Uani 1 1 d . . . . .
H35B H 0.631455 0.658352 0.359882 0.045 Uiso 1 1 calc R U . . .
C36B C 0.69029(11) 0.56361(10) 0.25581(11) 0.0262(4) Uani 1 1 d . . . . .
H36B H 0.684396 0.552909 0.206490 0.031 Uiso 1 1 calc R U . . .
PB P 0.38552(8) 0.79886(8) 0.46735(7) 0.0448(3) Uani 0.733(3) 1 d . . P A 5
F18 F 0.3745(3) 0.87412(15) 0.4523(2) 0.0663(10) Uani 0.733(3) 1 d . . P A 5
F17 F 0.4390(3) 0.7987(2) 0.4114(2) 0.0707(10) Uani 0.733(3) 1 d . . P A 5
F19 F 0.3191(3) 0.7842(2) 0.4017(3) 0.0744(9) Uani 0.733(3) 1 d . . P A 5
F20 F 0.32816(15) 0.80094(13) 0.52048(15) 0.0657(8) Uani 0.733(3) 1 d . . P A 5
F16 F 0.44641(16) 0.81485(14) 0.53128(14) 0.0718(8) Uani 0.733(3) 1 d . . P A 5
F15 F 0.39492(14) 0.72556(11) 0.48079(14) 0.0649(7) Uani 0.733(3) 1 d . . P A 5
P1 P 0.09617(6) 0.80847(5) 0.54200(6) 0.0295(2) Uani 0.769(3) 1 d . . P B 5
F14 F 0.16445(10) 0.81163(9) 0.50045(10) 0.0423(5) Uani 0.769(3) 1 d . . P B 5
F9 F 0.12581(19) 0.74285(14) 0.57663(19) 0.0394(7) Uani 0.769(3) 1 d . . P B 5
F13 F 0.06905(11) 0.87412(10) 0.50817(10) 0.0473(5) Uani 0.769(3) 1 d . . P B 5
F10 F 0.0292(3) 0.8044(3) 0.5845(5) 0.0514(13) Uani 0.769(3) 1 d . . P B 5
F12 F 0.05352(14) 0.77197(13) 0.47524(12) 0.0539(6) Uani 0.769(3) 1 d . . P B 5
F11 F 0.14067(16) 0.84604(12) 0.60805(13) 0.0421(6) Uani 0.769(3) 1 d . . P B 5
F1 F 0.15322(10) 0.36525(8) 0.66849(13) 0.0802(7) Uani 1 1 d . . . . .
F2 F 0.09407(9) 0.27360(9) 0.65855(11) 0.0674(5) Uani 1 1 d . . . . .
F3 F 0.13949(10) 0.31200(10) 0.56216(10) 0.0729(6) Uani 1 1 d . . . . .
F4 F 0.21341(8) 0.27502(8) 0.65708(8) 0.0502(4) Uani 1 1 d . . . . .
B1 B 0.14939(13) 0.30842(12) 0.63405(16) 0.0343(6) Uani 1 1 d . . . . .
F5A F 0.3284(4) 0.3547(4) 0.4372(3) 0.095(3) Uani 0.310(4) 1 d D U P C 1
F5B F 0.2456(4) 0.3504(4) 0.3736(5) 0.092(2) Uani 0.690(4) 1 d D U P C 2
F6A F 0.2350(9) 0.3659(10) 0.3560(13) 0.092(2) Uani 0.310(4) 1 d D U P C 1
F6B F 0.27252(13) 0.28966(11) 0.28592(13) 0.0428(6) Uani 0.690(4) 1 d D U P C 2
F7A F 0.3069(6) 0.2826(4) 0.3456(8) 0.129(5) Uani 0.310(4) 1 d D U P C 1
F7B F 0.34273(19) 0.28658(17) 0.39299(14) 0.0667(10) Uani 0.690(4) 1 d D U P C
2
F8A F 0.3452(12) 0.3756(11) 0.3274(12) 0.070(5) Uani 0.310(4) 1 d D U P C 1
F8B F 0.3459(4) 0.3720(4) 0.3192(5) 0.0480(13) Uani 0.690(4) 1 d D U P C 2
B2A B 0.3020(7) 0.3444(6) 0.3678(6) 0.0359(11) Uani 0.310(4) 1 d D U P C 1
B2B B 0.3017(3) 0.3289(2) 0.3476(3) 0.0359(11) Uani 0.690(4) 1 d D U P C 2
O2 O 0.5560(5) 0.7183(5) 0.4128(5) 0.058(2) Uani 0.310(4) 1 d D U P C 1
H2A H 0.572322 0.752856 0.429419 0.087 Uiso 0.310(4) 1 calc R U P C 1
C2S C 0.5500(7) 0.6765(9) 0.4691(6) 0.078(5) Uani 0.310(4) 1 d D U P C 1
H2SA H 0.513579 0.644627 0.453312 0.117 Uiso 0.310(4) 1 calc R U P C 1
H2SB H 0.535833 0.699860 0.509703 0.117 Uiso 0.310(4) 1 calc R U P C 1
H2SC H 0.596257 0.655897 0.483764 0.117 Uiso 0.310(4) 1 calc R U P C 1
O1 O 0.5232(5) 0.6929(4) 0.3880(4) 0.157(4) Uani 0.690(4) 1 d D U P C 2
H1 H 0.503951 0.727149 0.397101 0.236 Uiso 0.690(4) 1 calc R U P C 2
C1S C 0.5154(6) 0.6489(6) 0.4424(7) 0.186(7) Uani 0.690(4) 1 d D U P C 2
H1SA H 0.464300 0.641597 0.444255 0.279 Uiso 0.690(4) 1 calc R U P C 2
H1SB H 0.538134 0.665368 0.488495 0.279 Uiso 0.690(4) 1 calc R U P C 2
H1SC H 0.538367 0.609165 0.432078 0.279 Uiso 0.690(4) 1 calc R U P C 2
B3 B 0.0899(9) 0.8036(7) 0.5477(8) 0.0295(2) Uani 0.231(3) 1 d D . P B 6
F24 F 0.1218(7) 0.8549(6) 0.5822(8) 0.093(4) Uani 0.231(3) 1 d D . P B 6
F23 F 0.0757(6) 0.8102(7) 0.4748(5) 0.094(4) Uani 0.231(3) 1 d D . P B 6
F21 F 0.1382(7) 0.7553(6) 0.5617(8) 0.057(3) Uani 0.231(3) 1 d D . P B 6
F22 F 0.0282(11) 0.7894(11) 0.5761(14) 0.047(3) Uani 0.231(3) 1 d D . P B 6
B4 B 0.3858(8) 0.8010(8) 0.4584(7) 0.0448(3) Uani 0.267(3) 1 d D U P A -4
F25 F 0.3777(9) 0.7896(8) 0.5277(5) 0.162(5) Uani 0.267(3) 1 d D U P A -4
F28 F 0.4497(8) 0.7983(11) 0.4323(10) 0.128(5) Uani 0.267(3) 1 d D U P A -4
F26 F 0.3358(8) 0.7704(6) 0.4115(8) 0.0744(9) Uani 0.267(3) 1 d D U P A -4
F27 F 0.3576(11) 0.8606(7) 0.4534(11) 0.121(4) Uani 0.267(3) 1 d D U P A -4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9645(16) . ?
Fe1 N2 1.9970(16) . ?
Fe1 N3 1.9791(16) . ?
Fe1 N4 1.9828(16) . ?
Fe1 N5 1.9892(16) . ?
Fe1 N6 1.9970(16) . ?
N1 C1 1.381(2) . ?
N1 C8 1.330(2) . ?
N2 C9 1.368(2) . ?
N2 C12 1.340(3) . ?
N3 C13 1.390(2) . ?
N3 C19 1.332(2) . ?
N4 C20 1.365(2) . ?
N4 C23 1.341(2) . ?
N5 C25 1.385(2) . ?
N5 C32 1.331(3) . ?
N6 C33 1.360(3) . ?
N6 C36 1.339(3) . ?
N7 C6 1.379(3) . ?
N7 C7 1.465(2) . ?
N7 C8 1.359(2) . ?
N8 C11 1.333(3) . ?
N8 C12 1.328(3) . ?
N9 C18 1.381(3) . ?
N9 C19 1.354(2) . ?
N9 C24 1.463(3) . ?
N10 C22 1.339(3) . ?
N10 C23 1.332(3) . ?
N11 C30 1.379(3) . ?
N11 C31 1.465(3) . ?
N11 C32 1.352(2) . ?
N12 C35 1.333(3) . ?
N12 C36 1.327(3) . ?
C1 C2 1.404(3) . ?
C1 C6 1.406(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.456(3) . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C13 C18 1.402(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(3) . ?
C19 C20 1.456(3) . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.399(3) . ?
C25 C30 1.408(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.456(3) . ?
C33 C34 1.382(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Fe1B N1B 1.9715(16) . ?
Fe1B N2B 1.9799(16) . ?
Fe1B N3B 1.9635(16) . ?
Fe1B N4B 1.9655(16) . ?
Fe1B N5B 1.9950(16) . ?
Fe1B N6B 2.0026(16) . ?
N1B C1B 1.388(2) . ?
N1B C8B 1.329(2) . ?
N2B C9B 1.363(2) . ?
N2B C12B 1.340(3) . ?
N3B C13B 1.388(2) . ?
N3B C19B 1.332(3) . ?
N4B C20B 1.363(2) . ?
N4B C23B 1.342(2) . ?
N5B C25B 1.392(2) . ?
N5B C32B 1.332(3) . ?
N6B C33B 1.361(3) . ?
N6B C36B 1.346(3) . ?
N7B C6B 1.383(3) . ?
N7B C7B 1.463(2) . ?
N7B C8B 1.354(2) . ?
N8B C11B 1.338(3) . ?
N8B C12B 1.329(3) . ?
N9B C18B 1.387(3) . ?
N9B C19B 1.357(2) . ?
N9B C24B 1.462(3) . ?
N10B C22B 1.335(3) . ?
N10B C23B 1.324(3) . ?
N11B C30B 1.377(3) . ?
N11B C31B 1.470(3) . ?
N11B C32B 1.356(2) . ?
N12B C35B 1.339(3) . ?
N12B C36B 1.324(3) . ?
C1B C2B 1.403(3) . ?
C1B C6B 1.411(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.380(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.408(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.371(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.396(3) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.458(3) . ?
C9B C10B 1.383(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.387(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.402(3) . ?
C13B C18B 1.398(3) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.386(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.399(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.377(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.399(3) . ?
C19B C20B 1.455(3) . ?
C20B C21B 1.383(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.387(3) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.394(3) . ?
C25B C30B 1.407(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.379(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.407(3) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.374(4) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.402(3) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B C33B 1.458(3) . ?
C33B C34B 1.380(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.379(3) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
PB F18 1.632(3) . ?
PB F17 1.557(4) . ?
PB F19 1.663(4) . ?
PB F20 1.574(3) . ?
PB F16 1.581(3) . ?
PB F15 1.583(3) . ?
P1 F14 1.598(2) . ?
P1 F9 1.606(2) . ?
P1 F13 1.588(2) . ?
P1 F10 1.588(5) . ?
P1 F12 1.598(2) . ?
P1 F11 1.613(2) . ?
F1 B1 1.368(3) . ?
F2 B1 1.407(3) . ?
F3 B1 1.346(3) . ?
F4 B1 1.414(3) . ?
F5A B2A 1.353(11) . ?
F5B B2B 1.308(7) . ?
F6A B2A 1.331(13) . ?
F6B B2B 1.474(5) . ?
F7A B2A 1.386(11) . ?
F7B B2B 1.398(6) . ?
F8A B2A 1.362(14) . ?
F8B B2B 1.395(7) . ?
O2 H2A 0.8400 . ?
O2 C2S 1.402(13) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O1 H1 0.8400 . ?
O1 C1S 1.411(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
B3 F24 1.365(14) . ?
B3 F23 1.372(14) . ?
B3 F21 1.372(14) . ?
B3 F22 1.378(14) . ?
B4 F25 1.360(11) . ?
B4 F28 1.363(12) . ?
B4 F26 1.365(12) . ?
B4 F27 1.370(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 80.26(7) . . ?
N1 Fe1 N3 96.78(7) . . ?
N1 Fe1 N4 90.86(7) . . ?
N1 Fe1 N5 172.11(7) . . ?
N1 Fe1 N6 94.46(7) . . ?
N3 Fe1 N2 174.91(7) . . ?
N3 Fe1 N4 80.48(6) . . ?
N3 Fe1 N5 89.82(6) . . ?
N3 Fe1 N6 95.12(6) . . ?
N4 Fe1 N2 95.36(6) . . ?
N4 Fe1 N5 94.50(7) . . ?
N4 Fe1 N6 173.48(6) . . ?
N5 Fe1 N2 93.46(7) . . ?
N5 Fe1 N6 80.60(7) . . ?
N6 Fe1 N2 89.27(6) . . ?
C1 N1 Fe1 138.84(13) . . ?
C8 N1 Fe1 115.13(13) . . ?
C8 N1 C1 106.01(16) . . ?
C9 N2 Fe1 116.24(13) . . ?
C12 N2 Fe1 127.28(14) . . ?
C12 N2 C9 116.48(17) . . ?
C13 N3 Fe1 139.28(14) . . ?
C19 N3 Fe1 114.22(12) . . ?
C19 N3 C13 105.73(16) . . ?
C20 N4 Fe1 116.33(12) . . ?
C23 N4 Fe1 127.05(14) . . ?
C23 N4 C20 116.60(17) . . ?
C25 N5 Fe1 139.70(13) . . ?
C32 N5 Fe1 113.76(13) . . ?
C32 N5 C25 105.65(16) . . ?
C33 N6 Fe1 115.76(13) . . ?
C36 N6 Fe1 127.89(14) . . ?
C36 N6 C33 116.27(17) . . ?
C6 N7 C7 125.12(18) . . ?
C8 N7 C6 106.40(16) . . ?
C8 N7 C7 128.43(18) . . ?
C12 N8 C11 116.48(18) . . ?
C18 N9 C24 124.83(17) . . ?
C19 N9 C18 106.26(16) . . ?
C19 N9 C24 128.91(17) . . ?
C23 N10 C22 116.24(18) . . ?
C30 N11 C31 124.35(18) . . ?
C32 N11 C30 106.33(17) . . ?
C32 N11 C31 129.21(19) . . ?
C36 N12 C35 116.12(19) . . ?
N1 C1 C2 131.43(18) . . ?
N1 C1 C6 108.39(17) . . ?
C2 C1 C6 120.13(18) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.6(2) . . ?
C6 C5 H5 121.7 . . ?
N7 C6 C1 106.62(17) . . ?
N7 C6 C5 131.09(19) . . ?
C5 C6 C1 122.3(2) . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N7 112.54(17) . . ?
N1 C8 C9 117.24(17) . . ?
N7 C8 C9 130.13(17) . . ?
N2 C9 C8 110.80(16) . . ?
N2 C9 C10 120.89(18) . . ?
C10 C9 C8 128.19(19) . . ?
C9 C10 H10 121.5 . . ?
C9 C10 C11 117.1(2) . . ?
C11 C10 H10 121.5 . . ?
N8 C11 C10 122.79(19) . . ?
N8 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N2 C12 H12 116.9 . . ?
N8 C12 N2 126.17(19) . . ?
N8 C12 H12 116.9 . . ?
N3 C13 C14 131.65(18) . . ?
N3 C13 C18 108.13(17) . . ?
C14 C13 C18 120.22(17) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.24(19) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 121.9 . . ?
C16 C17 C18 116.2(2) . . ?
C18 C17 H17 121.9 . . ?
N9 C18 C13 107.00(16) . . ?
N9 C18 C17 130.7(2) . . ?
C17 C18 C13 122.30(19) . . ?
N3 C19 N9 112.87(17) . . ?
N3 C19 C20 117.12(16) . . ?
N9 C19 C20 130.01(18) . . ?
N4 C20 C19 111.18(17) . . ?
N4 C20 C21 120.90(18) . . ?
C21 C20 C19 127.92(18) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.3(2) . . ?
C22 C21 H21 121.3 . . ?
N10 C22 C21 122.6(2) . . ?
N10 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N4 C23 H23 116.8 . . ?
N10 C23 N4 126.31(19) . . ?
N10 C23 H23 116.8 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 132.03(19) . . ?
N5 C25 C30 108.21(17) . . ?
C26 C25 C30 119.74(19) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(2) . . ?
C27 C26 H26 121.2 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(2) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.5(2) . . ?
C30 C29 H29 121.8 . . ?
N11 C30 C25 106.73(17) . . ?
N11 C30 C29 130.7(2) . . ?
C29 C30 C25 122.6(2) . . ?
N11 C31 H31A 109.5 . . ?
N11 C31 H31B 109.5 . . ?
N11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 N11 113.01(17) . . ?
N5 C32 C33 117.28(17) . . ?
N11 C32 C33 129.71(18) . . ?
N6 C33 C32 111.55(17) . . ?
N6 C33 C34 121.27(19) . . ?
C34 C33 C32 127.13(19) . . ?
C33 C34 H34 121.7 . . ?
C35 C34 C33 116.6(2) . . ?
C35 C34 H34 121.7 . . ?
N12 C35 C34 123.3(2) . . ?
N12 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
N6 C36 H36 116.9 . . ?
N12 C36 N6 126.1(2) . . ?
N12 C36 H36 116.9 . . ?
N1B Fe1B N2B 80.75(6) . . ?
N1B Fe1B N5B 173.31(7) . . ?
N1B Fe1B N6B 94.14(7) . . ?
N2B Fe1B N5B 95.17(7) . . ?
N2B Fe1B N6B 88.38(7) . . ?
N3B Fe1B N1B 92.50(6) . . ?
N3B Fe1B N2B 172.74(6) . . ?
N3B Fe1B N4B 80.69(7) . . ?
N3B Fe1B N5B 91.80(7) . . ?
N3B Fe1B N6B 94.81(7) . . ?
N4B Fe1B N1B 92.26(6) . . ?
N4B Fe1B N2B 96.81(6) . . ?
N4B Fe1B N5B 93.49(7) . . ?
N4B Fe1B N6B 172.34(7) . . ?
N5B Fe1B N6B 80.39(7) . . ?
C1B N1B Fe1B 139.65(13) . . ?
C8B N1B Fe1B 113.33(12) . . ?
C8B N1B C1B 106.30(15) . . ?
C9B N2B Fe1B 115.06(12) . . ?
C12B N2B Fe1B 128.24(14) . . ?
C12B N2B C9B 116.65(17) . . ?
C13B N3B Fe1B 139.39(14) . . ?
C19B N3B Fe1B 114.56(12) . . ?
C19B N3B C13B 106.03(16) . . ?
C20B N4B Fe1B 116.78(12) . . ?
C23B N4B Fe1B 126.60(13) . . ?
C23B N4B C20B 116.61(16) . . ?
C25B N5B Fe1B 140.23(14) . . ?
C32B N5B Fe1B 114.03(13) . . ?
C32B N5B C25B 105.72(16) . . ?
C33B N6B Fe1B 115.87(13) . . ?
C36B N6B Fe1B 128.04(14) . . ?
C36B N6B C33B 116.09(17) . . ?
C6B N7B C7B 123.86(17) . . ?
C8B N7B C6B 106.41(16) . . ?
C8B N7B C7B 129.47(18) . . ?
C12B N8B C11B 115.94(18) . . ?
C18B N9B C24B 124.43(17) . . ?
C19B N9B C18B 106.20(16) . . ?
C19B N9B C24B 129.37(18) . . ?
C23B N10B C22B 116.30(17) . . ?
C30B N11B C31B 124.84(18) . . ?
C32B N11B C30B 106.55(17) . . ?
C32B N11B C31B 128.57(19) . . ?
C36B N12B C35B 116.09(19) . . ?
N1B C1B C2B 132.47(17) . . ?
N1B C1B C6B 107.70(17) . . ?
C2B C1B C6B 119.81(17) . . ?
C1B C2B H2B 121.3 . . ?
C3B C2B C1B 117.48(18) . . ?
C3B C2B H2B 121.3 . . ?
C2B C3B H3B 119.1 . . ?
C2B C3B C4B 121.8(2) . . ?
C4B C3B H3B 119.1 . . ?
C3B C4B H4B 119.1 . . ?
C5B C4B C3B 121.80(19) . . ?
C5B C4B H4B 119.1 . . ?
C4B C5B H5B 121.6 . . ?
C4B C5B C6B 116.75(19) . . ?
C6B C5B H5B 121.6 . . ?
N7B C6B C1B 106.82(16) . . ?
N7B C6B C5B 130.80(19) . . ?
C5B C6B C1B 122.38(19) . . ?
N7B C7B H7BA 109.5 . . ?
N7B C7B H7BB 109.5 . . ?
N7B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1B C8B N7B 112.69(17) . . ?
N1B C8B C9B 116.81(16) . . ?
N7B C8B C9B 130.39(17) . . ?
N2B C9B C8B 111.51(16) . . ?
N2B C9B C10B 120.98(18) . . ?
C10B C9B C8B 127.36(18) . . ?
C9B C10B H10B 121.5 . . ?
C9B C10B C11B 116.90(19) . . ?
C11B C10B H10B 121.5 . . ?
N8B C11B C10B 123.04(19) . . ?
N8B C11B H11B 118.5 . . ?
C10B C11B H11B 118.5 . . ?
N2B C12B H12B 116.8 . . ?
N8B C12B N2B 126.5(2) . . ?
N8B C12B H12B 116.8 . . ?
N3B C13B C14B 131.53(19) . . ?
N3B C13B C18B 108.27(17) . . ?
C18B C13B C14B 120.11(18) . . ?
C13B C14B H14B 121.4 . . ?
C15B C14B C13B 117.1(2) . . ?
C15B C14B H14B 121.4 . . ?
C14B C15B H15B 119.0 . . ?
C14B C15B C16B 121.9(2) . . ?
C16B C15B H15B 119.0 . . ?
C15B C16B H16B 119.1 . . ?
C17B C16B C15B 121.81(19) . . ?
C17B C16B H16B 119.1 . . ?
C16B C17B H17B 121.9 . . ?
C16B C17B C18B 116.3(2) . . ?
C18B C17B H17B 121.9 . . ?
N9B C18B C13B 106.90(17) . . ?
N9B C18B C17B 130.4(2) . . ?
C13B C18B C17B 122.7(2) . . ?
N3B C19B N9B 112.54(17) . . ?
N3B C19B C20B 116.84(17) . . ?
N9B C19B C20B 130.35(18) . . ?
N4B C20B C19B 110.80(16) . . ?
N4B C20B C21B 120.65(17) . . ?
C21B C20B C19B 128.51(18) . . ?
C20B C21B H21B 121.3 . . ?
C20B C21B C22B 117.33(19) . . ?
C22B C21B H21B 121.3 . . ?
N10B C22B C21B 122.61(19) . . ?
N10B C22B H22B 118.7 . . ?
C21B C22B H22B 118.7 . . ?
N4B C23B H23B 116.8 . . ?
N10B C23B N4B 126.45(18) . . ?
N10B C23B H23B 116.8 . . ?
N9B C24B H24D 109.5 . . ?
N9B C24B H24E 109.5 . . ?
N9B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N5B C25B C26B 132.17(18) . . ?
N5B C25B C30B 108.12(18) . . ?
C26B C25B C30B 119.70(19) . . ?
C25B C26B H26B 120.9 . . ?
C27B C26B C25B 118.3(2) . . ?
C27B C26B H26B 120.9 . . ?
C26B C27B H27B 119.3 . . ?
C26B C27B C28B 121.4(2) . . ?
C28B C27B H27B 119.3 . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B C27B 121.5(2) . . ?
C29B C28B H28B 119.2 . . ?
C28B C29B H29B 121.5 . . ?
C28B C29B C30B 116.9(2) . . ?
C30B C29B H29B 121.5 . . ?
N11B C30B C25B 106.82(17) . . ?
N11B C30B C29B 131.0(2) . . ?
C29B C30B C25B 122.1(2) . . ?
N11B C31B H31D 109.5 . . ?
N11B C31B H31E 109.5 . . ?
N11B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N5B C32B N11B 112.79(18) . . ?
N5B C32B C33B 117.64(17) . . ?
N11B C32B C33B 129.53(18) . . ?
N6B C33B C32B 111.69(17) . . ?
N6B C33B C34B 120.97(19) . . ?
C34B C33B C32B 127.31(19) . . ?
C33B C34B H34B 121.2 . . ?
C35B C34B C33B 117.5(2) . . ?
C35B C34B H34B 121.2 . . ?
N12B C35B C34B 122.6(2) . . ?
N12B C35B H35B 118.7 . . ?
C34B C35B H35B 118.7 . . ?
N6B C36B H36B 116.7 . . ?
N12B C36B N6B 126.6(2) . . ?
N12B C36B H36B 116.7 . . ?
F18 PB F19 89.4(2) . . ?
F17 PB F18 87.9(2) . . ?
F17 PB F19 89.1(3) . . ?
F17 PB F20 176.7(2) . . ?
F17 PB F16 92.8(2) . . ?
F17 PB F15 92.2(2) . . ?
F20 PB F18 90.09(18) . . ?
F20 PB F19 88.2(2) . . ?
F20 PB F16 89.78(16) . . ?
F20 PB F15 89.81(15) . . ?
F16 PB F18 89.1(2) . . ?
F16 PB F19 177.5(2) . . ?
F16 PB F15 92.06(17) . . ?
F15 PB F18 178.9(2) . . ?
F15 PB F19 89.46(17) . . ?
F14 P1 F9 88.78(14) . . ?
F14 P1 F11 89.55(15) . . ?
F9 P1 F11 90.05(17) . . ?
F13 P1 F14 90.06(11) . . ?
F13 P1 F9 178.41(17) . . ?
F13 P1 F12 90.60(13) . . ?
F13 P1 F11 88.85(12) . . ?
F10 P1 F14 178.8(3) . . ?
F10 P1 F9 90.1(3) . . ?
F10 P1 F13 91.0(3) . . ?
F10 P1 F12 91.4(3) . . ?
F10 P1 F11 90.0(3) . . ?
F12 P1 F14 89.04(13) . . ?
F12 P1 F9 90.47(18) . . ?
F12 P1 F11 178.48(17) . . ?
F1 B1 F2 107.45(19) . . ?
F1 B1 F4 108.1(2) . . ?
F2 B1 F4 105.9(2) . . ?
F3 B1 F1 114.8(3) . . ?
F3 B1 F2 110.9(2) . . ?
F3 B1 F4 109.31(19) . . ?
F5A B2A F7A 114.6(11) . . ?
F5A B2A F8A 107.2(13) . . ?
F6A B2A F5A 108.7(13) . . ?
F6A B2A F7A 112.0(13) . . ?
F6A B2A F8A 111.5(15) . . ?
F8A B2A F7A 102.7(13) . . ?
F5B B2B F6B 105.2(5) . . ?
F5B B2B F7B 113.7(5) . . ?
F5B B2B F8B 118.1(6) . . ?
F7B B2B F6B 103.6(4) . . ?
F8B B2B F6B 104.1(5) . . ?
F8B B2B F7B 110.4(5) . . ?
C2S O2 H2A 109.5 . . ?
O2 C2S H2SA 109.5 . . ?
O2 C2S H2SB 109.5 . . ?
O2 C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S O1 H1 109.5 . . ?
O1 C1S H1SA 109.5 . . ?
O1 C1S H1SB 109.5 . . ?
O1 C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
F24 B3 F23 114.1(14) . . ?
F24 B3 F21 105.5(13) . . ?
F24 B3 F22 109.1(14) . . ?
F23 B3 F22 110.9(16) . . ?
F21 B3 F23 107.5(13) . . ?
F21 B3 F22 109.5(15) . . ?
F25 B4 F28 124.3(15) . . ?
F25 B4 F26 112.3(14) . . ?
F25 B4 F27 97.8(13) . . ?
F28 B4 F26 108.0(13) . . ?
F28 B4 F27 111.5(15) . . ?
F26 B4 F27 99.8(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -5.9(4) . . . . ?
Fe1 N1 C1 C6 176.67(16) . . . . ?
Fe1 N1 C8 N7 -176.91(13) . . . . ?
Fe1 N1 C8 C9 6.2(2) . . . . ?
Fe1 N2 C9 C8 -1.4(2) . . . . ?
Fe1 N2 C9 C10 -177.63(15) . . . . ?
Fe1 N2 C12 N8 176.24(15) . . . . ?
Fe1 N3 C13 C14 11.5(3) . . . . ?
Fe1 N3 C13 C18 -167.80(15) . . . . ?
Fe1 N3 C19 N9 170.93(12) . . . . ?
Fe1 N3 C19 C20 -8.7(2) . . . . ?
Fe1 N4 C20 C19 2.1(2) . . . . ?
Fe1 N4 C20 C21 -177.44(16) . . . . ?
Fe1 N4 C23 N10 175.86(17) . . . . ?
Fe1 N5 C25 C26 -16.6(4) . . . . ?
Fe1 N5 C25 C30 165.06(16) . . . . ?
Fe1 N5 C32 N11 -168.78(13) . . . . ?
Fe1 N5 C32 C33 10.8(2) . . . . ?
Fe1 N6 C33 C32 6.4(2) . . . . ?
Fe1 N6 C33 C34 -171.48(16) . . . . ?
Fe1 N6 C36 N12 172.73(17) . . . . ?
N1 C1 C2 C3 -177.5(2) . . . . ?
N1 C1 C6 N7 0.8(2) . . . . ?
N1 C1 C6 C5 179.8(2) . . . . ?
N1 C8 C9 N2 -3.1(2) . . . . ?
N1 C8 C9 C10 172.8(2) . . . . ?
N2 C9 C10 C11 0.7(3) . . . . ?
N3 C13 C14 C15 -177.18(19) . . . . ?
N3 C13 C18 N9 -0.5(2) . . . . ?
N3 C13 C18 C17 177.17(18) . . . . ?
N3 C19 C20 N4 4.4(2) . . . . ?
N3 C19 C20 C21 -176.1(2) . . . . ?
N4 C20 C21 C22 1.1(3) . . . . ?
N5 C25 C26 C27 -178.5(2) . . . . ?
N5 C25 C30 N11 1.9(2) . . . . ?
N5 C25 C30 C29 -177.71(19) . . . . ?
N5 C32 C33 N6 -11.3(2) . . . . ?
N5 C32 C33 C34 166.3(2) . . . . ?
N6 C33 C34 C35 -3.5(3) . . . . ?
N7 C8 C9 N2 -179.35(19) . . . . ?
N7 C8 C9 C10 -3.4(4) . . . . ?
N9 C19 C20 N4 -175.19(19) . . . . ?
N9 C19 C20 C21 4.3(3) . . . . ?
N11 C32 C33 N6 168.16(19) . . . . ?
N11 C32 C33 C34 -14.2(3) . . . . ?
C1 N1 C8 N7 1.8(2) . . . . ?
C1 N1 C8 C9 -175.04(17) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C1 C6 N7 -176.93(19) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 N7 176.6(2) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C6 N7 C8 N1 -1.3(2) . . . . ?
C6 N7 C8 C9 175.0(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 N7 C6 C1 -177.6(2) . . . . ?
C7 N7 C6 C5 3.6(4) . . . . ?
C7 N7 C8 N1 176.4(2) . . . . ?
C7 N7 C8 C9 -7.3(4) . . . . ?
C8 N1 C1 C2 175.8(2) . . . . ?
C8 N1 C1 C6 -1.6(2) . . . . ?
C8 N7 C6 C1 0.2(2) . . . . ?
C8 N7 C6 C5 -178.6(2) . . . . ?
C8 C9 C10 C11 -174.79(19) . . . . ?
C9 N2 C12 N8 -3.5(3) . . . . ?
C9 C10 C11 N8 -2.8(3) . . . . ?
C11 N8 C12 N2 1.6(3) . . . . ?
C12 N2 C9 C8 178.38(16) . . . . ?
C12 N2 C9 C10 2.1(3) . . . . ?
C12 N8 C11 C10 1.7(3) . . . . ?
C13 N3 C19 N9 -1.0(2) . . . . ?
C13 N3 C19 C20 179.33(16) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C13 C18 N9 -179.86(17) . . . . ?
C14 C13 C18 C17 -2.2(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 N9 177.7(2) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C18 N9 C19 N3 0.7(2) . . . . ?
C18 N9 C19 C20 -179.66(19) . . . . ?
C18 C13 C14 C15 2.1(3) . . . . ?
C19 N3 C13 C14 -179.8(2) . . . . ?
C19 N3 C13 C18 0.9(2) . . . . ?
C19 N9 C18 C13 -0.1(2) . . . . ?
C19 N9 C18 C17 -177.5(2) . . . . ?
C19 C20 C21 C22 -178.3(2) . . . . ?
C20 N4 C23 N10 -2.4(3) . . . . ?
C20 C21 C22 N10 -2.1(4) . . . . ?
C22 N10 C23 N4 1.4(3) . . . . ?
C23 N4 C20 C19 -179.51(17) . . . . ?
C23 N4 C20 C21 1.0(3) . . . . ?
C23 N10 C22 C21 1.0(4) . . . . ?
C24 N9 C18 C13 -179.92(19) . . . . ?
C24 N9 C18 C17 2.7(3) . . . . ?
C24 N9 C19 N3 -179.51(19) . . . . ?
C24 N9 C19 C20 0.1(3) . . . . ?
C25 N5 C32 N11 2.6(2) . . . . ?
C25 N5 C32 C33 -177.82(16) . . . . ?
C25 C26 C27 C28 -3.5(3) . . . . ?
C26 C25 C30 N11 -176.72(18) . . . . ?
C26 C25 C30 C29 3.7(3) . . . . ?
C26 C27 C28 C29 4.1(4) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C28 C29 C30 N11 177.4(2) . . . . ?
C28 C29 C30 C25 -3.1(3) . . . . ?
C30 N11 C32 N5 -1.4(2) . . . . ?
C30 N11 C32 C33 179.0(2) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C31 N11 C30 C25 -176.96(19) . . . . ?
C31 N11 C30 C29 2.6(4) . . . . ?
C31 N11 C32 N5 175.0(2) . . . . ?
C31 N11 C32 C33 -4.6(4) . . . . ?
C32 N5 C25 C26 175.7(2) . . . . ?
C32 N5 C25 C30 -2.7(2) . . . . ?
C32 N11 C30 C25 -0.3(2) . . . . ?
C32 N11 C30 C29 179.2(2) . . . . ?
C32 C33 C34 C35 179.0(2) . . . . ?
C33 N6 C36 N12 -4.0(3) . . . . ?
C33 C34 C35 N12 -0.6(4) . . . . ?
C35 N12 C36 N6 0.0(3) . . . . ?
C36 N6 C33 C32 -176.55(17) . . . . ?
C36 N6 C33 C34 5.6(3) . . . . ?
C36 N12 C35 C34 2.4(4) . . . . ?
Fe1B N1B C1B C2B -14.9(3) . . . . ?
Fe1B N1B C1B C6B 166.82(15) . . . . ?
Fe1B N1B C8B N7B -169.16(12) . . . . ?
Fe1B N1B C8B C9B 14.3(2) . . . . ?
Fe1B N2B C9B C8B -8.31(19) . . . . ?
Fe1B N2B C9B C10B 175.95(15) . . . . ?
Fe1B N2B C12B N8B -176.99(15) . . . . ?
Fe1B N3B C13B C14B 3.7(3) . . . . ?
Fe1B N3B C13B C18B -179.97(15) . . . . ?
Fe1B N3B C19B N9B 178.94(12) . . . . ?
Fe1B N3B C19B C20B -6.4(2) . . . . ?
Fe1B N4B C20B C19B 0.70(19) . . . . ?
Fe1B N4B C20B C21B 178.63(14) . . . . ?
Fe1B N4B C23B N10B -179.71(15) . . . . ?
Fe1B N5B C25B C26B 0.9(4) . . . . ?
Fe1B N5B C25B C30B -178.18(16) . . . . ?
Fe1B N5B C32B N11B 178.85(13) . . . . ?
Fe1B N5B C32B C33B -3.1(2) . . . . ?
Fe1B N6B C33B C32B 5.5(2) . . . . ?
Fe1B N6B C33B C34B -176.19(17) . . . . ?
Fe1B N6B C36B N12B 178.80(16) . . . . ?
N1B C1B C2B C3B -179.19(19) . . . . ?
N1B C1B C6B N7B 0.5(2) . . . . ?
N1B C1B C6B C5B -179.72(18) . . . . ?
N1B C8B C9B N2B -4.0(2) . . . . ?
N1B C8B C9B C10B 171.39(19) . . . . ?
N2B C9B C10B C11B 1.4(3) . . . . ?
N3B C13B C14B C15B 177.21(19) . . . . ?
N3B C13B C18B N9B -1.0(2) . . . . ?
N3B C13B C18B C17B -179.84(18) . . . . ?
N3B C19B C20B N4B 3.7(2) . . . . ?
N3B C19B C20B C21B -174.00(19) . . . . ?
N4B C20B C21B C22B 1.4(3) . . . . ?
N5B C25B C26B C27B -179.0(2) . . . . ?
N5B C25B C30B N11B -0.2(2) . . . . ?
N5B C25B C30B C29B 179.2(2) . . . . ?
N5B C32B C33B N6B -1.5(3) . . . . ?
N5B C32B C33B C34B -179.7(2) . . . . ?
N6B C33B C34B C35B -3.8(3) . . . . ?
N7B C8B C9B N2B -179.80(19) . . . . ?
N7B C8B C9B C10B -4.4(3) . . . . ?
N9B C19B C20B N4B 177.28(18) . . . . ?
N9B C19B C20B C21B -0.4(3) . . . . ?
N11B C32B C33B N6B 176.1(2) . . . . ?
N11B C32B C33B C34B -2.1(4) . . . . ?
C1B N1B C8B N7B 3.1(2) . . . . ?
C1B N1B C8B C9B -173.46(16) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C2B C1B C6B N7B -178.00(17) . . . . ?
C2B C1B C6B C5B 1.8(3) . . . . ?
C2B C3B C4B C5B 0.5(3) . . . . ?
C3B C4B C5B C6B 0.1(3) . . . . ?
C4B C5B C6B N7B 178.5(2) . . . . ?
C4B C5B C6B C1B -1.2(3) . . . . ?
C6B N7B C8B N1B -2.8(2) . . . . ?
C6B N7B C8B C9B 173.17(19) . . . . ?
C6B C1B C2B C3B -1.1(3) . . . . ?
C7B N7B C6B C1B -173.43(18) . . . . ?
C7B N7B C6B C5B 6.8(3) . . . . ?
C7B N7B C8B N1B 171.53(19) . . . . ?
C7B N7B C8B C9B -12.5(3) . . . . ?
C8B N1B C1B C2B 176.1(2) . . . . ?
C8B N1B C1B C6B -2.1(2) . . . . ?
C8B N7B C6B C1B 1.3(2) . . . . ?
C8B N7B C6B C5B -178.5(2) . . . . ?
C8B C9B C10B C11B -173.57(19) . . . . ?
C9B N2B C12B N8B 0.2(3) . . . . ?
C9B C10B C11B N8B 0.1(3) . . . . ?
C11B N8B C12B N2B 1.3(3) . . . . ?
C12B N2B C9B C8B 174.13(16) . . . . ?
C12B N2B C9B C10B -1.6(3) . . . . ?
C12B N8B C11B C10B -1.5(3) . . . . ?
C13B N3B C19B N9B -2.6(2) . . . . ?
C13B N3B C19B C20B 172.11(16) . . . . ?
C13B C14B C15B C16B 1.0(3) . . . . ?
C14B C13B C18B N9B 175.83(16) . . . . ?
C14B C13B C18B C17B -3.0(3) . . . . ?
C14B C15B C16B C17B -1.5(3) . . . . ?
C15B C16B C17B C18B -0.1(3) . . . . ?
C16B C17B C18B N9B -176.1(2) . . . . ?
C16B C17B C18B C13B 2.4(3) . . . . ?
C18B N9B C19B N3B 2.0(2) . . . . ?
C18B N9B C19B C20B -171.81(19) . . . . ?
C18B C13B C14B C15B 1.2(3) . . . . ?
C19B N3B C13B C14B -174.2(2) . . . . ?
C19B N3B C13B C18B 2.1(2) . . . . ?
C19B N9B C18B C13B -0.5(2) . . . . ?
C19B N9B C18B C17B 178.2(2) . . . . ?
C19B C20B C21B C22B 178.96(19) . . . . ?
C20B N4B C23B N10B 1.4(3) . . . . ?
C20B C21B C22B N10B 0.7(3) . . . . ?
C22B N10B C23B N4B 0.6(3) . . . . ?
C23B N4B C20B C19B 179.68(16) . . . . ?
C23B N4B C20B C21B -2.4(3) . . . . ?
C23B N10B C22B C21B -1.7(3) . . . . ?
C24B N9B C18B C13B 178.96(19) . . . . ?
C24B N9B C18B C17B -2.3(3) . . . . ?
C24B N9B C19B N3B -177.5(2) . . . . ?
C24B N9B C19B C20B 8.8(3) . . . . ?
C25B N5B C32B N11B 0.1(2) . . . . ?
C25B N5B C32B C33B 178.06(17) . . . . ?
C25B C26B C27B C28B 0.2(4) . . . . ?
C26B C25B C30B N11B -179.45(19) . . . . ?
C26B C25B C30B C29B -0.1(3) . . . . ?
C26B C27B C28B C29B -0.4(4) . . . . ?
C27B C28B C29B C30B 0.3(4) . . . . ?
C28B C29B C30B N11B 179.1(2) . . . . ?
C28B C29B C30B C25B -0.1(3) . . . . ?
C30B N11B C32B N5B -0.2(2) . . . . ?
C30B N11B C32B C33B -177.9(2) . . . . ?
C30B C25B C26B C27B 0.0(3) . . . . ?
C31B N11B C30B C25B -177.6(2) . . . . ?
C31B N11B C30B C29B 3.1(4) . . . . ?
C31B N11B C32B N5B 177.6(2) . . . . ?
C31B N11B C32B C33B -0.1(4) . . . . ?
C32B N5B C25B C26B 179.2(2) . . . . ?
C32B N5B C25B C30B 0.1(2) . . . . ?
C32B N11B C30B C25B 0.2(2) . . . . ?
C32B N11B C30B C29B -179.1(2) . . . . ?
C32B C33B C34B C35B 174.2(2) . . . . ?
C33B N6B C36B N12B -1.2(3) . . . . ?
C33B C34B C35B N12B 1.1(4) . . . . ?
C35B N12B C36B N6B -1.4(3) . . . . ?
C36B N6B C33B C32B -174.51(17) . . . . ?
C36B N6B C33B C34B 3.8(3) . . . . ?
C36B N12B C35B C34B 1.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_5_FeL6_280K
_database_code_depnum_ccdc_archive 'CCDC 2041623'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe N12, 2(Cl O4)'
_chemical_formula_sum            'C36 H30 Cl2 Fe N12 O8'
_chemical_formula_weight         885.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Cl2 Fe N12 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9848(3)
_cell_length_b                   14.7075(3)
_cell_length_c                   17.1641(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.9532(15)
_cell_angle_gamma                90
_cell_volume                     3773.78(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    281(8)
_cell_measurement_theta_max      68.6010
_cell_measurement_theta_min      2.9710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.114
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0919
-3 -5 0 0.1382
-2 2 5 0.0767
2 5 4 0.0804
5 1 2 0.1197
0 -1 -1 0.1184
3 -3 2 0.0914
-1 0 0 0.1061
-1 0 2 0.0916
0 0 -1 0.1008

_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.194
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 0.9998 -0.9999 -0.1315 0.0499 -0.1056
-2.9968 -5.0124 0.0075 0.0248 -0.5986 -0.1118
-2.0035 2.0047 4.9922 -0.3324 0.0037 0.4064
1.9949 5.0140 3.9883 -0.1497 0.4914 0.4398
4.9980 1.0092 1.9950 0.3505 0.3220 0.3081
0.0011 -1.0025 -0.9975 0.0660 -0.0746 -0.0957
3.0006 -3.0002 2.0009 0.4044 -0.1359 0.2286
-0.9999 -0.0012 0.0003 -0.0853 -0.0522 -0.0248
-1.0009 0.0002 1.9980 -0.1051 -0.0797 0.1516
0.0005 -0.0007 -0.9989 0.0099 0.0137 -0.0882

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.760
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      281(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  39.00   1.00    2.00    --  -38.13  57.00 -30.00  108
  2  ω    -87.00  -9.00   1.00    2.00    --  -38.13 -38.00 150.00   78
  3  ω      6.00  72.00   1.00    2.00    --   38.13 -99.00  30.00   66
  4  ω     59.00 128.00   1.00    8.00    --  100.00 -45.00  60.00   69
  5  ω     33.00  88.00   1.00    8.00    --  100.00-111.00  60.00   55
  6  ω     19.00 112.00   1.00    8.00    --  100.00-111.00-120.00   93
  7  ω     47.00 136.00   1.00    8.00    --  100.00 -77.00-120.00   89
  8  ω     23.00  97.00   1.00    8.00    --  100.00 -61.00  60.00   74
  9  ω    101.00 155.00   1.00    8.00    --  100.00 111.00-180.00   54
 10  ω    126.00 151.00   1.00    8.00    --  100.00 178.00  90.00   25
 11  ω     54.00 176.00   1.00    8.00    --  100.00   0.00   0.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0853617000
_diffrn_orient_matrix_UB_12      -0.0559911000
_diffrn_orient_matrix_UB_13      -0.0098382000
_diffrn_orient_matrix_UB_21      0.0521163000
_diffrn_orient_matrix_UB_22      0.0882349000
_diffrn_orient_matrix_UB_23      -0.0137819000
_diffrn_orient_matrix_UB_31      0.0248499000
_diffrn_orient_matrix_UB_32      0.0075732000
_diffrn_orient_matrix_UB_33      0.0883342000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5956
_reflns_number_total             6891
_reflns_odcompleteness_completeness 99.83
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+1.7158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.74765(3) 0.49302(3) 0.29996(2) 0.04523(15) Uani 1 1 d . . . . .
N1 N 0.63772(18) 0.48824(18) 0.21635(15) 0.0541(6) Uani 1 1 d . . . . .
N2 N 0.53603(19) 0.5574(2) 0.13717(16) 0.0668(7) Uani 1 1 d . . . . .
N3 N 0.73651(19) 0.63488(19) 0.24917(15) 0.0577(6) Uani 1 1 d . . . . .
N4 N 0.6345(2) 0.7291(2) 0.17527(17) 0.0690(8) Uani 1 1 d . . . . .
N5 N 0.84128(15) 0.54771(17) 0.38654(13) 0.0467(5) Uani 1 1 d . . . . .
N6 N 0.86891(17) 0.61168(18) 0.50362(14) 0.0539(6) Uani 1 1 d . . . . .
N7 N 0.66510(16) 0.54324(17) 0.39159(14) 0.0486(5) Uani 1 1 d . . . . .
N8 N 0.6735(2) 0.6196(2) 0.51392(16) 0.0626(7) Uani 1 1 d . . . . .
N9 N 0.76375(15) 0.35729(17) 0.34208(13) 0.0482(5) Uani 1 1 d . . . . .
N10 N 0.84512(17) 0.22959(18) 0.34713(14) 0.0533(6) Uani 1 1 d . . . . .
N11 N 0.84182(17) 0.43254(19) 0.22412(14) 0.0550(6) Uani 1 1 d . . . . .
N12 N 0.9341(2) 0.3019(2) 0.21007(19) 0.0768(9) Uani 1 1 d . . . . .
C1 C 0.5748(2) 0.4247(2) 0.19089(19) 0.0586(8) Uani 1 1 d . . . . .
C2 C 0.5685(3) 0.3322(3) 0.2078(2) 0.0687(9) Uani 1 1 d . . . . .
H2 H 0.6112 0.3027 0.2406 0.082 Uiso 1 1 calc R . . . .
C3 C 0.4960(3) 0.2871(3) 0.1734(3) 0.0836(12) Uani 1 1 d . . . . .
H3 H 0.4897 0.2253 0.1831 0.100 Uiso 1 1 calc R . . . .
C4 C 0.4315(3) 0.3308(4) 0.1242(3) 0.0927(15) Uani 1 1 d . . . . .
H4 H 0.3835 0.2973 0.1022 0.111 Uiso 1 1 calc R . . . .
C5 C 0.4366(3) 0.4219(4) 0.1072(2) 0.0845(12) Uani 1 1 d . . . . .
H5 H 0.3931 0.4513 0.0752 0.101 Uiso 1 1 calc R . . . .
C6 C 0.5108(2) 0.4674(3) 0.1410(2) 0.0650(9) Uani 1 1 d . . . . .
C7 C 0.6124(2) 0.5665(2) 0.18312(17) 0.0542(7) Uani 1 1 d . . . . .
C8 C 0.4840(3) 0.6274(4) 0.0934(3) 0.0937(14) Uani 1 1 d . . . . .
H8A H 0.4467 0.6589 0.1280 0.140 Uiso 1 1 calc GR . . . .
H8B H 0.4472 0.5994 0.0522 0.140 Uiso 1 1 calc GR . . . .
H8C H 0.5240 0.6699 0.0715 0.140 Uiso 1 1 calc GR . . . .
C9 C 0.6634(2) 0.6493(2) 0.20170(17) 0.0565(7) Uani 1 1 d . . . . .
C10 C 0.6821(3) 0.8022(3) 0.2003(2) 0.0756(10) Uani 1 1 d . . . . .
H10 H 0.6633 0.8595 0.1833 0.091 Uiso 1 1 calc R . . . .
C11 C 0.7572(3) 0.7950(3) 0.2501(2) 0.0760(10) Uani 1 1 d . . . . .
H11 H 0.7890 0.8461 0.2679 0.091 Uiso 1 1 calc R . . . .
C12 C 0.7834(3) 0.7091(2) 0.2723(2) 0.0681(9) Uani 1 1 d . . . . .
H12 H 0.8353 0.7018 0.3046 0.082 Uiso 1 1 calc R . . . .
C13 C 0.93232(19) 0.5637(2) 0.39709(17) 0.0508(7) Uani 1 1 d . . . . .
C14 C 1.0006(2) 0.5484(3) 0.34803(19) 0.0609(8) Uani 1 1 d . . . . .
H14 H 0.9897 0.5207 0.2996 0.073 Uiso 1 1 calc R . . . .
C15 C 1.0852(2) 0.5760(3) 0.3742(2) 0.0728(10) Uani 1 1 d . . . . .
H15 H 1.1324 0.5673 0.3424 0.087 Uiso 1 1 calc R . . . .
C16 C 1.1018(2) 0.6166(3) 0.4469(2) 0.0771(11) Uani 1 1 d . . . . .
H16 H 1.1600 0.6341 0.4623 0.093 Uiso 1 1 calc R . . . .
C17 C 1.0360(3) 0.6318(3) 0.4964(2) 0.0711(10) Uani 1 1 d . . . . .
H17 H 1.0479 0.6588 0.5450 0.085 Uiso 1 1 calc R . . . .
C18 C 0.9497(2) 0.6045(2) 0.47021(18) 0.0560(7) Uani 1 1 d . . . . .
C19 C 0.80634(19) 0.5782(2) 0.45060(16) 0.0475(6) Uani 1 1 d . . . . .
C20 C 0.8573(3) 0.6484(3) 0.5812(2) 0.0745(10) Uani 1 1 d . . . . .
H20A H 0.8259 0.7052 0.5764 0.112 Uiso 1 1 calc GR . . . .
H20B H 0.9148 0.6578 0.6081 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.8234 0.6062 0.6101 0.112 Uiso 1 1 calc GR . . . .
C21 C 0.7093(2) 0.5803(2) 0.45454(16) 0.0482(6) Uani 1 1 d . . . . .
C22 C 0.5837(3) 0.6237(3) 0.5094(2) 0.0702(9) Uani 1 1 d . . . . .
H22 H 0.5556 0.6516 0.5497 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5319(2) 0.5883(3) 0.4480(2) 0.0653(9) Uani 1 1 d . . . . .
H23 H 0.4698 0.5917 0.4459 0.078 Uiso 1 1 calc R . . . .
C24 C 0.5756(2) 0.5475(2) 0.38953(19) 0.0567(7) Uani 1 1 d . . . . .
H24 H 0.5421 0.5221 0.3473 0.068 Uiso 1 1 calc R . . . .
C25 C 0.73693(19) 0.3039(2) 0.40323(16) 0.0486(6) Uani 1 1 d . . . . .
C26 C 0.6748(2) 0.3202(2) 0.45783(18) 0.0562(7) Uani 1 1 d . . . . .
H26 H 0.6403 0.3728 0.4562 0.067 Uiso 1 1 calc R . . . .
C27 C 0.6661(2) 0.2550(3) 0.51477(19) 0.0639(8) Uani 1 1 d . . . . .
H27 H 0.6258 0.2648 0.5528 0.077 Uiso 1 1 calc R . . . .
C28 C 0.7162(2) 0.1750(3) 0.5167(2) 0.0666(9) Uani 1 1 d . . . . .
H28 H 0.7078 0.1323 0.5555 0.080 Uiso 1 1 calc R . . . .
C29 C 0.7777(2) 0.1576(2) 0.4627(2) 0.0641(8) Uani 1 1 d . . . . .
H29 H 0.8109 0.1042 0.4637 0.077 Uiso 1 1 calc R . . . .
C30 C 0.7875(2) 0.2242(2) 0.40648(17) 0.0522(7) Uani 1 1 d . . . . .
C31 C 0.82779(19) 0.3101(2) 0.31054(16) 0.0496(6) Uani 1 1 d . . . . .
C32 C 0.9093(3) 0.1578(3) 0.3310(2) 0.0711(9) Uani 1 1 d . . . . .
H32A H 0.9330 0.1688 0.2813 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.8797 0.0999 0.3301 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.9572 0.1577 0.3711 0.107 Uiso 1 1 calc GR . . . .
C33 C 0.8713(2) 0.3489(2) 0.24429(17) 0.0532(7) Uani 1 1 d . . . . .
C34 C 0.9669(3) 0.3431(3) 0.1480(3) 0.0857(12) Uani 1 1 d . . . . .
H34 H 1.0103 0.3128 0.1217 0.103 Uiso 1 1 calc R . . . .
C35 C 0.9399(3) 0.4262(3) 0.1217(2) 0.0803(11) Uani 1 1 d . . . . .
H35 H 0.9634 0.4521 0.0781 0.096 Uiso 1 1 calc R . . . .
C36 C 0.8767(3) 0.4711(3) 0.16175(19) 0.0676(9) Uani 1 1 d . . . . .
H36 H 0.8578 0.5287 0.1455 0.081 Uiso 1 1 calc R . . . .
Cl1 Cl 0.32263(6) 0.57444(7) 0.28970(6) 0.0740(3) Uani 1 1 d . . . . .
O1 O 0.3283(4) 0.5453(4) 0.3674(3) 0.158(2) Uani 1 1 d . . . . .
O2 O 0.4079(3) 0.5804(6) 0.2668(3) 0.210(4) Uani 1 1 d . . . . .
O4 O 0.2824(3) 0.6627(3) 0.2945(3) 0.1295(14) Uani 1 1 d . . . . .
O3 O 0.2621(3) 0.5172(3) 0.2481(3) 0.150(2) Uani 1 1 d . . . . .
Cl2 Cl 0.83069(7) 0.87676(7) 0.48215(6) 0.0790(3) Uani 1 1 d . . . . .
O5 O 0.8110(3) 0.7974(2) 0.4389(2) 0.1213(14) Uani 1 1 d . . . . .
O6 O 0.8496(4) 0.9474(3) 0.4304(4) 0.176(2) Uani 1 1 d . . . . .
O7 O 0.7594(3) 0.9036(4) 0.5245(3) 0.157(2) Uani 1 1 d . . . . .
O8 O 0.9080(3) 0.8641(3) 0.5302(3) 0.1433(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.110(3) . ?
Fe1 N3 2.263(3) . ?
Fe1 N5 2.130(2) . ?
Fe1 N7 2.195(2) . ?
Fe1 N9 2.131(3) . ?
Fe1 N11 2.175(3) . ?
N1 C1 1.377(4) . ?
N1 C7 1.328(4) . ?
N2 C6 1.379(5) . ?
N2 C7 1.351(4) . ?
N2 C8 1.467(5) . ?
N3 C9 1.337(4) . ?
N3 C12 1.343(4) . ?
N4 C9 1.320(4) . ?
N4 C10 1.344(5) . ?
N5 C13 1.384(4) . ?
N5 C19 1.328(4) . ?
N6 C18 1.378(4) . ?
N6 C19 1.354(4) . ?
N6 C20 1.458(4) . ?
N7 C21 1.343(4) . ?
N7 C24 1.341(4) . ?
N8 C21 1.318(4) . ?
N8 C22 1.344(5) . ?
N9 C25 1.392(4) . ?
N9 C31 1.330(4) . ?
N10 C30 1.382(4) . ?
N10 C31 1.357(4) . ?
N10 C32 1.467(4) . ?
N11 C33 1.345(4) . ?
N11 C36 1.348(4) . ?
N12 C33 1.336(4) . ?
N12 C34 1.348(5) . ?
C1 C2 1.396(5) . ?
C1 C6 1.391(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C7 C9 1.462(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.370(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(5) . ?
C19 C21 1.461(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 C30 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(5) . ?
C31 C33 1.465(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.355(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(6) . ?
C36 H36 0.9300 . ?
Cl1 O1 1.398(4) . ?
Cl1 O2 1.366(5) . ?
Cl1 O4 1.436(4) . ?
Cl1 O3 1.397(4) . ?
Cl2 O5 1.404(3) . ?
Cl2 O6 1.408(5) . ?
Cl2 O7 1.390(4) . ?
Cl2 O8 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 74.65(10) . . ?
N1 Fe1 N5 158.90(10) . . ?
N1 Fe1 N7 92.66(10) . . ?
N1 Fe1 N9 105.33(10) . . ?
N1 Fe1 N11 95.03(10) . . ?
N5 Fe1 N3 87.03(9) . . ?
N5 Fe1 N7 75.50(9) . . ?
N5 Fe1 N9 93.63(9) . . ?
N5 Fe1 N11 98.55(9) . . ?
N7 Fe1 N3 86.30(10) . . ?
N9 Fe1 N3 176.31(9) . . ?
N9 Fe1 N7 97.38(9) . . ?
N9 Fe1 N11 75.94(10) . . ?
N11 Fe1 N3 100.38(10) . . ?
N11 Fe1 N7 170.93(9) . . ?
C1 N1 Fe1 136.4(2) . . ?
C7 N1 Fe1 116.7(2) . . ?
C7 N1 C1 106.4(3) . . ?
C6 N2 C8 124.1(3) . . ?
C7 N2 C6 106.9(3) . . ?
C7 N2 C8 128.9(4) . . ?
C9 N3 Fe1 114.7(2) . . ?
C9 N3 C12 116.2(3) . . ?
C12 N3 Fe1 127.7(2) . . ?
C9 N4 C10 116.5(3) . . ?
C13 N5 Fe1 138.7(2) . . ?
C19 N5 Fe1 115.26(18) . . ?
C19 N5 C13 106.0(2) . . ?
C18 N6 C20 124.9(3) . . ?
C19 N6 C18 106.3(2) . . ?
C19 N6 C20 128.9(3) . . ?
C21 N7 Fe1 116.25(19) . . ?
C24 N7 Fe1 127.5(2) . . ?
C24 N7 C21 116.0(3) . . ?
C21 N8 C22 115.7(3) . . ?
C25 N9 Fe1 138.8(2) . . ?
C31 N9 Fe1 114.8(2) . . ?
C31 N9 C25 105.5(3) . . ?
C30 N10 C32 123.3(3) . . ?
C31 N10 C30 106.3(2) . . ?
C31 N10 C32 130.4(3) . . ?
C33 N11 Fe1 115.81(19) . . ?
C33 N11 C36 116.8(3) . . ?
C36 N11 Fe1 127.3(3) . . ?
C33 N12 C34 114.9(4) . . ?
N1 C1 C2 130.6(3) . . ?
N1 C1 C6 108.5(3) . . ?
C6 C1 C2 120.9(3) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(4) . . ?
C6 C5 H5 122.1 . . ?
N2 C6 C1 106.4(3) . . ?
N2 C6 C5 131.0(4) . . ?
C5 C6 C1 122.5(4) . . ?
N1 C7 N2 111.8(3) . . ?
N1 C7 C9 119.9(3) . . ?
N2 C7 C9 128.2(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 113.2(3) . . ?
N4 C9 N3 125.9(3) . . ?
N4 C9 C7 120.7(3) . . ?
N4 C10 H10 118.9 . . ?
N4 C10 C11 122.3(4) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 121.6 . . ?
C10 C11 C12 116.8(4) . . ?
C12 C11 H11 121.6 . . ?
N3 C12 C11 122.3(3) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N5 C13 C14 130.9(3) . . ?
N5 C13 C18 108.1(3) . . ?
C14 C13 C18 121.0(3) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.1(3) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 121.8 . . ?
C16 C17 C18 116.4(3) . . ?
C18 C17 H17 121.8 . . ?
N6 C18 C13 107.0(3) . . ?
N6 C18 C17 131.6(3) . . ?
C17 C18 C13 121.5(3) . . ?
N5 C19 N6 112.6(3) . . ?
N5 C19 C21 119.8(3) . . ?
N6 C19 C21 127.3(3) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 113.0(2) . . ?
N8 C21 N7 126.6(3) . . ?
N8 C21 C19 120.3(3) . . ?
N8 C22 H22 118.7 . . ?
N8 C22 C23 122.7(3) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.1(3) . . ?
C24 C23 H23 121.4 . . ?
N7 C24 C23 121.8(3) . . ?
N7 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N9 C25 C30 108.7(3) . . ?
C26 C25 N9 130.9(3) . . ?
C26 C25 C30 120.4(3) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 H26 121.3 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.4(3) . . ?
C30 C29 H29 121.8 . . ?
N10 C30 C25 106.7(3) . . ?
N10 C30 C29 130.8(3) . . ?
C29 C30 C25 122.5(3) . . ?
N9 C31 N10 112.8(3) . . ?
N9 C31 C33 119.0(3) . . ?
N10 C31 C33 128.2(3) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 113.6(3) . . ?
N12 C33 N11 126.1(3) . . ?
N12 C33 C31 120.3(3) . . ?
N12 C34 H34 118.3 . . ?
N12 C34 C35 123.5(4) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C36 117.8(4) . . ?
C36 C35 H35 121.1 . . ?
N11 C36 C35 120.8(4) . . ?
N11 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O1 Cl1 O4 102.8(4) . . ?
O2 Cl1 O1 107.3(4) . . ?
O2 Cl1 O4 111.3(4) . . ?
O2 Cl1 O3 118.6(4) . . ?
O3 Cl1 O1 107.3(4) . . ?
O3 Cl1 O4 108.3(3) . . ?
O5 Cl2 O6 108.9(3) . . ?
O7 Cl2 O5 111.9(3) . . ?
O7 Cl2 O6 108.4(4) . . ?
O8 Cl2 O5 109.8(3) . . ?
O8 Cl2 O6 106.1(4) . . ?
O8 Cl2 O7 111.5(3) . . ?

_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 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.822
####################################################################### 
# 
# 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_1_ZnL6ClO4
_database_code_depnum_ccdc_archive 'CCDC 2041616'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N12 Zn, 2(Cl O4), 2.502(C2 H3 N)'
_chemical_formula_sum            'C41.01 H37.51 Cl2 N14.50 O8 Zn'
_chemical_formula_weight         997.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41.5 H38.25 Cl2 N14.5 O8 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.7622(7)
_cell_length_b                   14.6333(6)
_cell_length_c                   14.8701(5)
_cell_angle_alpha                62.805(4)
_cell_angle_beta                 69.432(4)
_cell_angle_gamma                70.165(4)
_cell_volume                     2258.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      68.6740
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1026
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0748
0 -1 0 0.0876
6 7 8 0.0638
1 0 0 0.1909
0 1 0 0.1591
-4 -3 -5 0.1495
-1 0 0 0.0816

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.232
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0011 0.0001 -0.9993 0.0333 0.0373 0.1088
0.0001 -0.9991 -0.0007 -0.1105 -0.0495 -0.0002
5.9863 6.9904 8.0002 0.0398 0.6729 -0.7355
0.9993 -0.0005 0.0001 -0.0778 0.1042 0.0223
-0.0001 0.9991 0.0007 0.1105 0.0495 0.0002
-3.9914 -2.9951 -4.9992 0.1465 -0.3786 0.4544
-0.9993 0.0005 -0.0001 0.0778 -0.1042 -0.0223

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17214
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.893
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -78.00   1.00    1.00    --  -38.13 -38.00  60.00   38
  2  ω   -104.00 -28.00   1.00    1.00    --  -38.13 -38.00 150.00   76
  3  ω    -58.00  -7.00   1.00    1.00    --  -38.13 -38.00  60.00   51
  4  ω    -88.00  -6.00   1.00    1.00    --  -38.13 125.00   0.00   82
  5  ω    -73.00  38.00   1.00    1.00    --  -38.13  77.00 -90.00  111
  6  ω      1.00  27.00   1.00    1.00    --   38.13 -99.00   0.00   26
  7  ω     88.00 149.00   1.00    4.00    --  100.00 178.00  90.00   61
  8  ω    115.00 145.00   1.00    4.00    --  100.00 178.00  30.00   30
  9  ω    101.00 173.00   1.00    4.00    --  100.00 111.00  30.00   72
 10  ω     76.00 117.00   1.00    4.00    --  100.00 178.00-150.00   41
 11  ω    100.00 131.00   1.00    4.00    --  100.00 111.00 -90.00   31
 12  ω     20.00 112.00   1.00    4.00    --  100.00-111.00-150.00   92
 13  ω    128.00 160.00   1.00    4.00    --  100.00 111.00 -30.00   32
 14  ω     58.00  84.00   1.00    4.00    --  100.00 178.00 150.00   26
 15  ω     25.00  84.00   1.00    4.00    --  100.00 -61.00 -90.00   59
 16  ω    100.00 172.00   1.00    4.00    --  100.00 111.00   0.00   72
 17  ω     66.00 146.00   1.00    4.00    --  100.00 178.00-120.00   80
 18  ω    103.00 133.00   1.00    4.00    --  100.00 -61.00 -90.00   30
 19  ω     92.00 148.00   1.00    4.00    --  100.00 178.00-180.00   56
 20  ω     73.00  98.00   1.00    4.00    --  100.00 178.00   0.00   25
 21  ω     20.00  51.00   1.00    4.00    --  100.00-111.00  60.00   31
 22  ω     71.00 109.00   1.00    4.00    --  100.00-111.00  60.00   38
 23  ω     69.00 159.00   1.00    4.00    --  100.00  45.00  90.00   90
 24  ω     65.00 176.00   1.00    4.00    --  100.00  30.00   0.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0778164000
_diffrn_orient_matrix_UB_12      0.1105938000
_diffrn_orient_matrix_UB_13      -0.0334363000
_diffrn_orient_matrix_UB_21      0.1042685000
_diffrn_orient_matrix_UB_22      0.0495486000
_diffrn_orient_matrix_UB_23      -0.0372104000
_diffrn_orient_matrix_UB_31      0.0223376000
_diffrn_orient_matrix_UB_32      0.0002573000
_diffrn_orient_matrix_UB_33      -0.1088771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             8245
_reflns_odcompleteness_completeness 99.89
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.065
_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)+(0.0946P)²+2.9823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.1970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42A-C41A
 1.54 with sigma of 0.02
 N43A-C41A
 1.16 with sigma of 0.02
 N43B-C42B
 1.16 with sigma of 0.02
 C42B-C41B
 1.54 with sigma of 0.02
 C42C-C41C
 1.54 with sigma of 0.02
 N44-C42C
 1.16 with sigma of 0.02
 C42A-N43A
 2.7 with sigma of 0.04
 C41B-N43B
 2.7 with sigma of 0.04
 C41C-N44
 2.7 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) = Uanis(C31B)
Uanis(C30B) = Uanis(C29B) = Uanis(C28B) = Uanis(C27B) = Uanis(C26B) =
Uanis(C25B) = Uanis(C30A) = Uanis(C29A) = Uanis(C28A) = Uanis(C27A) =
Uanis(C26A) = Uanis(C25A)
Uanis(N12A) = Uanis(N11A) = Uanis(N12B) = Uanis(N11B)
Uanis(N10A) = Uanis(N9A) = Uanis(N10B) = Uanis(N9B)
Uanis(C32B) = Uanis(C32A)
Uanis(N12A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A) = Uanis(N11A) =
Uanis(C33A) = Uanis(N12B) = Uanis(C36B) = Uanis(C35B) = Uanis(C34B) =
Uanis(N11B) = Uanis(C33B)
Uiso(C42A) = Uiso(C41A) = Uiso(C41B) = Uiso(C42B) = Uiso(C41C) = Uiso(C42C)
Uiso(N43A) = Uiso(N43B) = Uiso(N44)
Uanis(Zn1A) = Uanis(Zn1B)
4. Others
 1*[Sof(N43A)+Sof(C41A)+Sof(C42A)+Sof(H42A)+Sof(H42B)+Sof(H42C)]+1*[Sof(N43B)+
 Sof(C41B)+Sof(H41A)+Sof(H41B)+Sof(H41C)+Sof(C42B)]+1*[Sof(N44)+Sof(C41C)+
 Sof(H41D)+Sof(H41E)+Sof(H41F)+Sof(C42C)]=0.5 with esd of 0.001
 Sof(Zn1B)=Sof(N9B)=Sof(N10B)=Sof(N11B)=Sof(N12B)=Sof(C25B)=Sof(C26B)=
 Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(C31B)=Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=1-FVAR(1)
 Sof(Zn1A)=Sof(N9A)=Sof(N10A)=Sof(N11A)=Sof(N12A)=Sof(C25A)=Sof(C26A)=
 Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33A)=
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=FVAR(1)
 Sof(N43A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 Sof(N43B)=Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42B)=FVAR(3)
 Sof(N44)=Sof(C41C)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42C)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26A(H26A),
 C27A(H27A), C28A(H28A), C29A(H29A), C34A(H34A), C35A(H35A), C36A(H36A),
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C34B(H34B), C35B(H35B),
 C36B(H36B)
5.b Idealised Me refined with everything fixed:
 C42A(H42A,H42B,H42C), C41B(H41A,H41B,H41C), C41C(H41D,H41E,H41F)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32A(H32A,H32B,H32C), C32B(H32D,H32E,
 H32F), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Zn1A Zn 0.38119(16) 0.34213(14) 0.33934(14) 0.0445(3) Uani 0.5563(17) 1 d . . P
A 1
Zn1B Zn 0.3605(2) 0.33537(19) 0.31960(19) 0.0445(3) Uani 0.4437(17) 1 d . . P A
2
N1 N 0.3091(3) 0.2025(2) 0.4387(3) 0.0611(8) Uani 1 1 d . . . . .
N2 N 0.3207(3) 0.0551(2) 0.5812(2) 0.0508(7) Uani 1 1 d . . . . .
N3 N 0.5029(3) 0.2461(2) 0.4233(2) 0.0548(7) Uani 1 1 d . . . . .
N4 N 0.5443(3) 0.0863(2) 0.5656(2) 0.0585(8) Uani 1 1 d . . . . .
N5 N 0.4578(3) 0.2950(2) 0.2015(2) 0.0519(7) Uani 1 1 d . . . . .
N6 N 0.5989(3) 0.3075(2) 0.0587(2) 0.0526(7) Uani 1 1 d . . . . .
N7 N 0.4826(3) 0.4571(2) 0.2244(2) 0.0598(8) Uani 1 1 d . . . . .
N8 N 0.6088(3) 0.5061(2) 0.0570(2) 0.0534(7) Uani 1 1 d . . . . .
C1 C 0.2121(3) 0.1643(3) 0.4690(3) 0.0648(11) Uani 1 1 d . . . . .
C2 C 0.1182(4) 0.2006(4) 0.4242(4) 0.0918(18) Uani 1 1 d . . . . .
H2 H 0.113670 0.261587 0.362051 0.110 Uiso 1 1 calc R U . . .
C3 C 0.0340(4) 0.1451(5) 0.4734(4) 0.105(2) Uani 1 1 d . . . . .
H3 H -0.031444 0.169018 0.445647 0.126 Uiso 1 1 calc R U . . .
C4 C 0.0409(4) 0.0533(5) 0.5640(4) 0.0923(18) Uani 1 1 d . . . . .
H4 H -0.020201 0.017220 0.595887 0.111 Uiso 1 1 calc R U . . .
C5 C 0.1331(4) 0.0142(4) 0.6078(3) 0.0680(11) Uani 1 1 d . . . . .
H5 H 0.138529 -0.048609 0.668207 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2181(3) 0.0720(3) 0.5585(3) 0.0561(9) Uani 1 1 d . . . . .
C7 C 0.3705(3) 0.1361(3) 0.5082(3) 0.0498(8) Uani 1 1 d . . . . .
C8 C 0.3572(3) -0.0305(3) 0.6729(3) 0.0556(9) Uani 1 1 d . . . . .
H8A H 0.440775 -0.054136 0.655962 0.083 Uiso 1 1 calc R U . . .
H8B H 0.321318 -0.089161 0.694876 0.083 Uiso 1 1 calc R U . . .
H8C H 0.334157 -0.005471 0.729427 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4793(3) 0.1557(3) 0.5002(3) 0.0496(8) Uani 1 1 d . . . . .
C10 C 0.6416(4) 0.1115(3) 0.5529(3) 0.0635(10) Uani 1 1 d . . . . .
H10 H 0.690944 0.064300 0.598119 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6726(4) 0.2026(3) 0.4775(3) 0.0625(10) Uani 1 1 d . . . . .
H11 H 0.741264 0.219645 0.470575 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6014(4) 0.2680(3) 0.4127(3) 0.0607(10) Uani 1 1 d . . . . .
H12 H 0.622081 0.330824 0.358470 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4682(4) 0.2150(3) 0.1715(3) 0.0574(9) Uani 1 1 d . . . . .
C14 C 0.4049(4) 0.1375(4) 0.2147(4) 0.0736(13) Uani 1 1 d . . . . .
H14 H 0.344640 0.131561 0.275512 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4346(6) 0.0696(4) 0.1641(4) 0.0943(18) Uani 1 1 d . . . . .
H15 H 0.393517 0.015668 0.191066 0.113 Uiso 1 1 calc R U . . .
C16 C 0.5234(7) 0.0785(5) 0.0742(5) 0.102(2) Uani 1 1 d . . . . .
H16 H 0.541091 0.030219 0.042120 0.122 Uiso 1 1 calc R U . . .
C17 C 0.5852(5) 0.1544(4) 0.0316(4) 0.0826(15) Uani 1 1 d . . . . .
H17 H 0.645049 0.160582 -0.029555 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5564(4) 0.2222(3) 0.0821(3) 0.0601(10) Uani 1 1 d . . . . .
C19 C 0.5368(3) 0.3477(3) 0.1316(3) 0.0466(7) Uani 1 1 d . . . . .
C20 C 0.6978(4) 0.3397(4) -0.0267(3) 0.0652(10) Uani 1 1 d . . . . .
H20A H 0.674942 0.412683 -0.073273 0.098 Uiso 1 1 calc R U . . .
H20B H 0.724985 0.293857 -0.065634 0.098 Uiso 1 1 calc R U . . .
H20C H 0.759323 0.333894 0.001807 0.098 Uiso 1 1 calc R U . . .
C21 C 0.5454(3) 0.4429(3) 0.1367(3) 0.0482(8) Uani 1 1 d . . . . .
C22 C 0.6099(4) 0.5911(3) 0.0683(3) 0.0606(10) Uani 1 1 d . . . . .
H22 H 0.655683 0.638211 0.013962 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5483(4) 0.6136(3) 0.1544(3) 0.0689(11) Uani 1 1 d . . . . .
H23 H 0.549891 0.675089 0.160173 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4844(5) 0.5436(3) 0.2318(3) 0.0712(12) Uani 1 1 d . . . . .
H24 H 0.440218 0.557240 0.292476 0.085 Uiso 1 1 calc R U . . .
N9A N 0.2272(5) 0.4474(4) 0.3187(4) 0.0493(7) Uani 0.5563(17) 1 d . . P A 1
N10A N 0.0811(5) 0.5755(4) 0.3459(4) 0.0493(7) Uani 0.5563(17) 1 d . . P A 1
N11A N 0.3266(6) 0.4351(5) 0.4596(4) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
N12A N 0.1673(6) 0.5495(5) 0.5143(5) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
C25A C 0.1549(9) 0.4769(8) 0.2523(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
C26A C 0.1722(8) 0.4333(6) 0.1791(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H26A H 0.234574 0.378310 0.168119 0.068 Uiso 0.5563(17) 1 calc R U P A 1
C27A C 0.0882(11) 0.4806(7) 0.1273(8) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H27A H 0.096851 0.457072 0.074664 0.068 Uiso 0.5563(17) 1 calc R U P A 1
C28A C -0.0054(7) 0.5553(6) 0.1380(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H28A H -0.061697 0.577975 0.099743 0.068 Uiso 0.5563(17) 1 calc R U P A 1
C29A C -0.0162(7) 0.5988(6) 0.2096(5) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H29A H -0.078082 0.655544 0.216938 0.068 Uiso 0.5563(17) 1 calc R U P A 1
C30A C 0.0655(7) 0.5573(6) 0.2695(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
C31A C 0.1801(17) 0.5151(14) 0.3660(17) 0.042(2) Uani 0.5563(17) 1 d . . P A 1
C32A C 0.005(4) 0.660(4) 0.374(3) 0.065(5) Uani 0.5563(17) 1 d . . P A 1
H32A H -0.067585 0.676759 0.354451 0.098 Uiso 0.5563(17) 1 calc R U P A 1
H32B H 0.039067 0.722140 0.336504 0.098 Uiso 0.5563(17) 1 calc R U P A 1
H32C H -0.009966 0.640107 0.448678 0.098 Uiso 0.5563(17) 1 calc R U P A 1
C33A C 0.2254(8) 0.4970(7) 0.4537(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
C34A C 0.2012(7) 0.5491(6) 0.5850(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H34A H 0.159865 0.592549 0.623489 0.068 Uiso 0.5563(17) 1 calc R U P A 1
C35A C 0.3005(7) 0.4818(7) 0.6004(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H35A H 0.324656 0.468907 0.659487 0.068 Uiso 0.5563(17) 1 calc R U P A 1
C36A C 0.3774(7) 0.4246(6) 0.5295(6) 0.0570(6) Uani 0.5563(17) 1 d . . P A 1
H36A H 0.453159 0.385690 0.534229 0.068 Uiso 0.5563(17) 1 calc R U P A 1
N9B N 0.2600(6) 0.4412(5) 0.3933(5) 0.0493(7) Uani 0.4437(17) 1 d . . P A 2
N10B N 0.1088(6) 0.5724(5) 0.4077(5) 0.0493(7) Uani 0.4437(17) 1 d . . P A 2
N11B N 0.2163(7) 0.4193(6) 0.2425(5) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
N12B N 0.0517(8) 0.5573(7) 0.2387(6) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
C25B C 0.2583(11) 0.4707(8) 0.4715(8) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
C26B C 0.3331(9) 0.4304(8) 0.5350(8) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H26B H 0.386391 0.366747 0.534476 0.068 Uiso 0.4437(17) 1 calc R U P A 2
C27B C 0.3398(9) 0.4712(9) 0.5986(8) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H27B H 0.402628 0.455152 0.627413 0.068 Uiso 0.4437(17) 1 calc R U P A 2
C28B C 0.2266(9) 0.5470(7) 0.6138(7) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H28B H 0.208490 0.565406 0.671895 0.068 Uiso 0.4437(17) 1 calc R U P A 2
C29B C 0.1410(9) 0.5961(8) 0.5514(7) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H29B H 0.078058 0.651360 0.560692 0.068 Uiso 0.4437(17) 1 calc R U P A 2
C30B C 0.1589(9) 0.5552(8) 0.4764(8) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
C31B C 0.163(2) 0.4973(19) 0.365(2) 0.042(2) Uani 0.4437(17) 1 d . . P A 2
C32B C 0.007(4) 0.658(5) 0.394(4) 0.065(5) Uani 0.4437(17) 1 d . . P A 2
H32D H -0.055981 0.638047 0.455055 0.098 Uiso 0.4437(17) 1 calc R U P A 2
H32E H -0.014585 0.670407 0.331744 0.098 Uiso 0.4437(17) 1 calc R U P A 2
H32F H 0.024175 0.721706 0.386405 0.098 Uiso 0.4437(17) 1 calc R U P A 2
C33B C 0.1452(12) 0.4919(9) 0.2715(8) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
C34B C 0.1925(10) 0.4037(8) 0.1690(8) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H34B H 0.244966 0.350875 0.145273 0.068 Uiso 0.4437(17) 1 calc R U P A 2
C35B C 0.0965(14) 0.4591(9) 0.1249(10) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H35B H 0.077369 0.443452 0.078002 0.068 Uiso 0.4437(17) 1 calc R U P A 2
C36B C 0.0305(9) 0.5443(8) 0.1619(7) 0.0570(6) Uani 0.4437(17) 1 d . . P A 2
H36B H -0.030328 0.593133 0.130673 0.068 Uiso 0.4437(17) 1 calc R U P A 2
Cl1 Cl 0.69631(10) 0.21764(8) 0.71856(8) 0.0686(3) Uani 1 1 d . . . . .
O1 O 0.6173(4) 0.2930(3) 0.6549(3) 0.0971(12) Uani 1 1 d . . . . .
O2 O 0.6393(5) 0.1416(4) 0.8058(3) 0.1159(16) Uani 1 1 d . . . . .
O3 O 0.7354(3) 0.2713(3) 0.7564(3) 0.0841(10) Uani 1 1 d . . . . .
O4 O 0.7888(3) 0.1665(3) 0.6592(3) 0.1001(12) Uani 1 1 d . . . . .
Cl2 Cl 0.84225(11) 0.31350(11) 0.19590(9) 0.0895(4) Uani 1 1 d . . . . .
O5 O 0.9017(3) 0.2578(4) 0.2770(3) 0.1052(14) Uani 1 1 d . . . . .
O6 O 0.7697(4) 0.4110(3) 0.2082(4) 0.1268(19) Uani 1 1 d . . . . .
O7 O 0.7668(4) 0.2546(3) 0.2076(3) 0.0925(11) Uani 1 1 d . . . . .
O8 O 0.9189(4) 0.3366(5) 0.0977(3) 0.157(3) Uani 1 1 d . . . . .
N13 N 0.2165(6) 0.2502(5) 0.0154(6) 0.147(3) Uani 1 1 d . . . . .
C37 C 0.1771(6) 0.1882(5) 0.0863(6) 0.108(2) Uani 1 1 d . . . . .
C38 C 0.1270(7) 0.1092(7) 0.1772(7) 0.154(4) Uani 1 1 d . . . . .
H38A H 0.083845 0.079428 0.158057 0.232 Uiso 1 1 calc R U . . .
H38B H 0.075208 0.140565 0.227134 0.232 Uiso 1 1 calc R U . . .
H38C H 0.187600 0.053416 0.208672 0.232 Uiso 1 1 calc R U . . .
N14 N 0.2387(7) 0.2118(6) 0.6843(6) 0.136(2) Uani 1 1 d . . . . .
C39 C 0.2911(7) 0.2037(5) 0.7358(7) 0.102(2) Uani 1 1 d . . . . .
C40 C 0.3567(11) 0.1950(9) 0.7983(10) 0.189(5) Uani 1 1 d . . . . .
H40A H 0.436487 0.194981 0.758816 0.283 Uiso 1 1 calc R U . . .
H40B H 0.353235 0.129290 0.859827 0.283 Uiso 1 1 calc R U . . .
H40C H 0.326582 0.254743 0.820123 0.283 Uiso 1 1 calc R U . . .
N43A N 1.017(4) -0.004(3) 0.065(2) 0.115(6) Uiso 0.162(7) 1 d D . P B -1
C41A C 0.986(3) 0.044(3) -0.013(2) 0.072(3) Uiso 0.162(7) 1 d D . P B -1
C42A C 0.960(3) 0.117(2) -0.121(2) 0.072(3) Uiso 0.162(7) 1 d D . P B -1
H42A H 1.030879 0.114158 -0.175466 0.108 Uiso 0.1621 1 calc . U P B -1
H42B H 0.929068 0.189012 -0.124601 0.108 Uiso 0.1621 1 calc . U P B -1
H42C H 0.903875 0.093090 -0.132120 0.108 Uiso 0.1621 1 calc . U P B -1
N43B N 1.069(4) -0.037(2) 0.047(3) 0.115(6) Uiso 0.155(6) 1 d D . P C -2
C41B C 0.984(3) 0.155(2) -0.072(2) 0.072(3) Uiso 0.155(6) 1 d D . P C -2
H41A H 1.032599 0.153333 -0.138803 0.108 Uiso 0.1553 1 calc . U P C -2
H41B H 0.985028 0.218260 -0.065206 0.108 Uiso 0.1553 1 calc . U P C -2
H41C H 0.905170 0.155485 -0.067042 0.108 Uiso 0.1553 1 calc . U P C -2
C42B C 1.029(3) 0.058(2) 0.016(2) 0.072(3) Uiso 0.155(6) 1 d D . P C -2
N44 N 1.110(2) 0.013(3) -0.012(3) 0.115(6) Uiso 0.185(6) 1 d D . P D -3
C41C C 0.910(2) 0.032(2) 0.0960(19) 0.072(3) Uiso 0.185(6) 1 d D . P D -3
H41D H 0.845911 0.082000 0.065818 0.108 Uiso 0.1848 1 calc . U P D -3
H41E H 0.938445 0.065566 0.124718 0.108 Uiso 0.1848 1 calc . U P D -3
H41F H 0.884979 -0.030782 0.151474 0.108 Uiso 0.1848 1 calc . U P D -3
C42C C 1.010(2) 0.001(5) 0.009(3) 0.072(3) Uiso 0.185(6) 1 d D . P D -3


_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
Zn1A N1 2.183(4) . ?
Zn1A N3 2.055(4) . ?
Zn1A N5 2.249(4) . ?
Zn1A N7 2.173(4) . ?
Zn1A N9A 2.065(6) . ?
Zn1A N11A 2.498(6) . ?
Zn1B N1 2.061(4) . ?
Zn1B N3 2.429(4) . ?
Zn1B N5 1.973(4) . ?
Zn1B N7 2.373(4) . ?
Zn1B N9B 2.113(7) . ?
Zn1B N11B 2.207(8) . ?
N1 C1 1.377(5) . ?
N1 C7 1.327(5) . ?
N2 C6 1.380(5) . ?
N2 C7 1.355(4) . ?
N2 C8 1.462(4) . ?
N3 C9 1.340(4) . ?
N3 C12 1.340(5) . ?
N4 C9 1.326(5) . ?
N4 C10 1.340(5) . ?
N5 C13 1.385(5) . ?
N5 C19 1.323(4) . ?
N6 C18 1.379(5) . ?
N6 C19 1.346(5) . ?
N6 C20 1.468(5) . ?
N7 C21 1.337(5) . ?
N7 C24 1.328(5) . ?
N8 C21 1.321(5) . ?
N8 C22 1.334(5) . ?
C1 C2 1.402(6) . ?
C1 C6 1.400(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C7 C9 1.465(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.368(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 C18 1.395(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C19 C21 1.471(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.366(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(6) . ?
C24 H24 0.9500 . ?
N9A C25A 1.412(11) . ?
N9A C31A 1.33(2) . ?
N10A C30A 1.367(9) . ?
N10A C31A 1.32(2) . ?
N10A C32A 1.42(4) . ?
N11A C33A 1.307(11) . ?
N11A C36A 1.336(9) . ?
N12A C33A 1.315(12) . ?
N12A C34A 1.268(10) . ?
C25A C26A 1.417(11) . ?
C25A C30A 1.383(14) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.346(14) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.336(13) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.420(10) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.407(11) . ?
C31A C33A 1.49(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.334(12) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.515(13) . ?
C36A H36A 0.9500 . ?
N9B C25B 1.404(12) . ?
N9B C31B 1.31(3) . ?
N10B C30B 1.277(12) . ?
N10B C31B 1.38(3) . ?
N10B C32B 1.46(6) . ?
N11B C33B 1.276(15) . ?
N11B C34B 1.360(12) . ?
N12B C33B 1.337(17) . ?
N12B C36B 1.364(12) . ?
C25B C26B 1.376(14) . ?
C25B C30B 1.447(17) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.367(15) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.510(15) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.463(13) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.412(13) . ?
C31B C33B 1.53(3) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.411(18) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.469(16) . ?
C36B H36B 0.9500 . ?
Cl1 O1 1.445(4) . ?
Cl1 O2 1.420(4) . ?
Cl1 O3 1.432(3) . ?
Cl1 O4 1.416(4) . ?
Cl2 O5 1.421(3) . ?
Cl2 O6 1.466(6) . ?
Cl2 O7 1.417(4) . ?
Cl2 O8 1.405(5) . ?
N13 C37 1.118(8) . ?
C37 C38 1.428(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N14 C39 1.126(10) . ?
C39 C40 1.397(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N43A C41A 1.178(18) . ?
C41A C42A 1.553(18) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
N43B C42B 1.229(18) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C41B C42B 1.520(18) . ?
N44 C42C 1.250(19) . ?
C41C H41D 0.9800 . ?
C41C H41E 0.9800 . ?
C41C H41F 0.9800 . ?
C41C C42C 1.582(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1A N5 94.23(14) . . ?
N1 Zn1A N11A 101.95(18) . . ?
N3 Zn1A N1 77.93(14) . . ?
N3 Zn1A N5 98.29(14) . . ?
N3 Zn1A N7 96.78(14) . . ?
N3 Zn1A N9A 153.69(19) . . ?
N3 Zn1A N11A 83.45(18) . . ?
N5 Zn1A N11A 163.71(18) . . ?
N7 Zn1A N1 166.88(16) . . ?
N7 Zn1A N5 74.49(13) . . ?
N7 Zn1A N11A 89.22(17) . . ?
N9A Zn1A N1 96.45(18) . . ?
N9A Zn1A N5 107.80(17) . . ?
N9A Zn1A N7 93.45(18) . . ?
N9A Zn1A N11A 72.5(2) . . ?
N1 Zn1B N3 72.34(14) . . ?
N1 Zn1B N7 154.67(16) . . ?
N1 Zn1B N9B 96.6(2) . . ?
N1 Zn1B N11B 104.5(2) . . ?
N5 Zn1B N1 107.21(17) . . ?
N5 Zn1B N3 94.90(15) . . ?
N5 Zn1B N7 75.40(15) . . ?
N5 Zn1B N9B 155.5(2) . . ?
N5 Zn1B N11B 92.0(2) . . ?
N7 Zn1B N3 82.34(12) . . ?
N9B Zn1B N3 97.8(2) . . ?
N9B Zn1B N7 85.6(2) . . ?
N9B Zn1B N11B 76.1(3) . . ?
N11B Zn1B N3 173.0(3) . . ?
N11B Zn1B N7 100.6(2) . . ?
C1 N1 Zn1A 142.8(3) . . ?
C1 N1 Zn1B 132.3(3) . . ?
C7 N1 Zn1A 110.3(3) . . ?
C7 N1 Zn1B 122.0(3) . . ?
C7 N1 C1 105.6(3) . . ?
C6 N2 C8 123.8(3) . . ?
C7 N2 C6 106.4(3) . . ?
C7 N2 C8 129.6(3) . . ?
C9 N3 Zn1A 117.4(3) . . ?
C9 N3 Zn1B 111.9(3) . . ?
C9 N3 C12 116.3(3) . . ?
C12 N3 Zn1A 126.1(3) . . ?
C12 N3 Zn1B 131.6(3) . . ?
C9 N4 C10 115.7(3) . . ?
C13 N5 Zn1A 141.0(3) . . ?
C13 N5 Zn1B 134.1(3) . . ?
C19 N5 Zn1A 112.3(2) . . ?
C19 N5 Zn1B 120.7(3) . . ?
C19 N5 C13 105.1(3) . . ?
C18 N6 C20 124.2(3) . . ?
C19 N6 C18 106.5(3) . . ?
C19 N6 C20 129.2(3) . . ?
C21 N7 Zn1A 118.1(3) . . ?
C21 N7 Zn1B 109.5(2) . . ?
C24 N7 Zn1A 125.5(3) . . ?
C24 N7 Zn1B 132.7(3) . . ?
C24 N7 C21 116.4(3) . . ?
C21 N8 C22 115.0(3) . . ?
N1 C1 C2 131.1(4) . . ?
N1 C1 C6 109.0(3) . . ?
C6 C1 C2 119.9(4) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 115.9(4) . . ?
C6 C5 H5 122.0 . . ?
N2 C6 C1 106.2(3) . . ?
N2 C6 C5 130.9(3) . . ?
C5 C6 C1 122.9(4) . . ?
N1 C7 N2 112.8(3) . . ?
N1 C7 C9 119.8(3) . . ?
N2 C7 C9 127.5(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 113.8(3) . . ?
N4 C9 N3 126.2(4) . . ?
N4 C9 C7 120.0(3) . . ?
N4 C10 H10 118.8 . . ?
N4 C10 C11 122.5(4) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(4) . . ?
C12 C11 H11 121.2 . . ?
N3 C12 C11 121.7(3) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N5 C13 C14 130.3(4) . . ?
N5 C13 C18 108.9(3) . . ?
C14 C13 C18 120.8(4) . . ?
C13 C14 H14 121.8 . . ?
C15 C14 C13 116.5(5) . . ?
C15 C14 H14 121.8 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.7(5) . . ?
C18 C17 H17 121.7 . . ?
N6 C18 C13 106.2(3) . . ?
N6 C18 C17 131.3(4) . . ?
C17 C18 C13 122.5(4) . . ?
N5 C19 N6 113.3(3) . . ?
N5 C19 C21 119.6(3) . . ?
N6 C19 C21 127.0(3) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 113.8(3) . . ?
N8 C21 N7 126.6(3) . . ?
N8 C21 C19 119.5(3) . . ?
N8 C22 H22 118.4 . . ?
N8 C22 C23 123.1(4) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 121.5 . . ?
C22 C23 C24 117.1(4) . . ?
C24 C23 H23 121.5 . . ?
N7 C24 C23 121.7(4) . . ?
N7 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C25A N9A Zn1A 134.3(5) . . ?
C31A N9A Zn1A 121.8(9) . . ?
C31A N9A C25A 103.5(11) . . ?
C30A N10A C32A 118.6(16) . . ?
C31A N10A C30A 106.5(10) . . ?
C31A N10A C32A 133.9(17) . . ?
C33A N11A Zn1A 108.9(4) . . ?
C33A N11A C36A 119.4(7) . . ?
C36A N11A Zn1A 131.4(6) . . ?
C34A N12A C33A 125.5(8) . . ?
N9A C25A C26A 126.0(9) . . ?
C30A C25A N9A 108.0(6) . . ?
C30A C25A C26A 126.0(9) . . ?
C25A C26A H26A 124.6 . . ?
C27A C26A C25A 110.7(8) . . ?
C27A C26A H26A 124.6 . . ?
C26A C27A H27A 114.8 . . ?
C28A C27A C26A 130.4(9) . . ?
C28A C27A H27A 114.8 . . ?
C27A C28A H28A 121.8 . . ?
C27A C28A C29A 116.4(8) . . ?
C29A C28A H28A 121.8 . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A C28A 119.5(8) . . ?
C30A C29A H29A 120.2 . . ?
N10A C30A C25A 107.2(7) . . ?
N10A C30A C29A 136.0(8) . . ?
C25A C30A C29A 116.8(7) . . ?
N9A C31A C33A 117.9(16) . . ?
N10A C31A N9A 114.3(13) . . ?
N10A C31A C33A 125.7(16) . . ?
N10A C32A H32A 109.5 . . ?
N10A C32A H32B 109.5 . . ?
N10A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N11A C33A N12A 124.1(7) . . ?
N11A C33A C31A 116.5(11) . . ?
N12A C33A C31A 119.1(11) . . ?
N12A C34A H34A 123.2 . . ?
N12A C34A C35A 113.6(8) . . ?
C35A C34A H34A 123.2 . . ?
C34A C35A H35A 117.9 . . ?
C34A C35A C36A 124.2(7) . . ?
C36A C35A H35A 117.9 . . ?
N11A C36A C35A 112.4(7) . . ?
N11A C36A H36A 123.8 . . ?
C35A C36A H36A 123.8 . . ?
C25B N9B Zn1B 140.2(7) . . ?
C31B N9B Zn1B 116.1(12) . . ?
C31B N9B C25B 103.7(13) . . ?
C30B N10B C31B 108.3(14) . . ?
C30B N10B C32B 118(2) . . ?
C31B N10B C32B 134(2) . . ?
C33B N11B Zn1B 115.5(6) . . ?
C33B N11B C34B 115.7(9) . . ?
C34B N11B Zn1B 128.9(7) . . ?
C33B N12B C36B 114.5(9) . . ?
N9B C25B C30B 107.3(9) . . ?
C26B C25B N9B 129.2(11) . . ?
C26B C25B C30B 123.5(10) . . ?
C25B C26B H26B 116.2 . . ?
C27B C26B C25B 127.6(11) . . ?
C27B C26B H26B 116.2 . . ?
C26B C27B H27B 127.1 . . ?
C26B C27B C28B 105.7(9) . . ?
C28B C27B H27B 127.1 . . ?
C27B C28B H28B 115.5 . . ?
C29B C28B C27B 129.0(9) . . ?
C29B C28B H28B 115.5 . . ?
C28B C29B H29B 122.5 . . ?
C30B C29B C28B 115.0(10) . . ?
C30B C29B H29B 122.5 . . ?
N10B C30B C25B 107.0(9) . . ?
N10B C30B C29B 136.7(10) . . ?
C29B C30B C25B 116.3(9) . . ?
N9B C31B N10B 112.8(17) . . ?
N9B C31B C33B 117(2) . . ?
N10B C31B C33B 128(2) . . ?
N10B C32B H32D 109.5 . . ?
N10B C32B H32E 109.5 . . ?
N10B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11B C33B N12B 129.7(9) . . ?
N11B C33B C31B 114.7(15) . . ?
N12B C33B C31B 115.2(15) . . ?
N11B C34B H34B 117.2 . . ?
N11B C34B C35B 125.7(10) . . ?
C35B C34B H34B 117.2 . . ?
C34B C35B H35B 124.8 . . ?
C34B C35B C36B 110.3(9) . . ?
C36B C35B H35B 124.8 . . ?
N12B C36B C35B 123.7(10) . . ?
N12B C36B H36B 118.2 . . ?
C35B C36B H36B 118.2 . . ?
O2 Cl1 O1 109.8(3) . . ?
O2 Cl1 O3 108.0(2) . . ?
O3 Cl1 O1 109.0(2) . . ?
O4 Cl1 O1 109.5(2) . . ?
O4 Cl1 O2 109.2(3) . . ?
O4 Cl1 O3 111.4(2) . . ?
O5 Cl2 O6 108.1(3) . . ?
O7 Cl2 O5 109.6(2) . . ?
O7 Cl2 O6 106.1(3) . . ?
O8 Cl2 O5 111.2(3) . . ?
O8 Cl2 O6 110.1(4) . . ?
O8 Cl2 O7 111.5(3) . . ?
N13 C37 C38 179.7(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N14 C39 C40 179.1(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N43A C41A C42A 171(4) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C42B C41B H41A 109.5 . . ?
C42B C41B H41B 109.5 . . ?
C42B C41B H41C 109.5 . . ?
N43B C42B C41B 146(3) . . ?
H41D C41C H41E 109.5 . . ?
H41D C41C H41F 109.5 . . ?
H41E C41C H41F 109.5 . . ?
C42C C41C H41D 109.5 . . ?
C42C C41C H41E 109.5 . . ?
C42C C41C H41F 109.5 . . ?
N44 C42C C41C 123(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1A N1 C1 C2 17.3(9) . . . . ?
Zn1A N1 C1 C6 -164.7(4) . . . . ?
Zn1A N1 C7 N2 171.2(2) . . . . ?
Zn1A N1 C7 C9 -8.6(4) . . . . ?
Zn1A N3 C9 N4 -176.7(3) . . . . ?
Zn1A N3 C9 C7 3.7(4) . . . . ?
Zn1A N3 C12 C11 174.8(3) . . . . ?
Zn1A N5 C13 C14 18.9(6) . . . . ?
Zn1A N5 C13 C18 -162.9(3) . . . . ?
Zn1A N5 C19 N6 168.1(2) . . . . ?
Zn1A N5 C19 C21 -14.7(4) . . . . ?
Zn1A N7 C21 N8 177.5(3) . . . . ?
Zn1A N7 C21 C19 -0.6(4) . . . . ?
Zn1A N7 C24 C23 -178.1(4) . . . . ?
Zn1A N9A C25A C26A 2.4(13) . . . . ?
Zn1A N9A C25A C30A -176.3(5) . . . . ?
Zn1A N9A C31A N10A -179.0(8) . . . . ?
Zn1A N9A C31A C33A -14.5(15) . . . . ?
Zn1A N11A C33A N12A 173.3(6) . . . . ?
Zn1A N11A C33A C31A -12.5(9) . . . . ?
Zn1A N11A C36A C35A -168.0(5) . . . . ?
Zn1B N1 C1 C2 4.5(8) . . . . ?
Zn1B N1 C1 C6 -177.5(3) . . . . ?
Zn1B N1 C7 N2 178.7(3) . . . . ?
Zn1B N1 C7 C9 -1.1(5) . . . . ?
Zn1B N3 C9 N4 175.4(3) . . . . ?
Zn1B N3 C9 C7 -4.2(4) . . . . ?
Zn1B N3 C12 C11 -175.9(3) . . . . ?
Zn1B N5 C13 C14 4.5(6) . . . . ?
Zn1B N5 C13 C18 -177.2(3) . . . . ?
Zn1B N5 C19 N6 177.4(2) . . . . ?
Zn1B N5 C19 C21 -5.4(4) . . . . ?
Zn1B N7 C21 N8 168.4(3) . . . . ?
Zn1B N7 C21 C19 -9.7(4) . . . . ?
Zn1B N7 C24 C23 -165.8(3) . . . . ?
Zn1B N9B C25B C26B -2.1(17) . . . . ?
Zn1B N9B C25B C30B 178.4(6) . . . . ?
Zn1B N9B C31B N10B -173.3(11) . . . . ?
Zn1B N9B C31B C33B -9.5(18) . . . . ?
Zn1B N11B C33B N12B 178.6(10) . . . . ?
Zn1B N11B C33B C31B -8.3(13) . . . . ?
Zn1B N11B C34B C35B 178.3(8) . . . . ?
N1 C1 C2 C3 -179.9(6) . . . . ?
N1 C1 C6 N2 -0.3(5) . . . . ?
N1 C1 C6 C5 -179.6(4) . . . . ?
N1 C7 C9 N3 3.8(5) . . . . ?
N1 C7 C9 N4 -175.8(3) . . . . ?
N2 C7 C9 N3 -175.9(3) . . . . ?
N2 C7 C9 N4 4.5(6) . . . . ?
N4 C10 C11 C12 -1.1(6) . . . . ?
N5 C13 C14 C15 178.1(4) . . . . ?
N5 C13 C18 N6 0.0(4) . . . . ?
N5 C13 C18 C17 -178.1(4) . . . . ?
N5 C19 C21 N7 10.7(4) . . . . ?
N5 C19 C21 N8 -167.5(3) . . . . ?
N6 C19 C21 N7 -172.5(3) . . . . ?
N6 C19 C21 N8 9.3(5) . . . . ?
N8 C22 C23 C24 0.8(7) . . . . ?
C1 N1 C7 N2 1.4(5) . . . . ?
C1 N1 C7 C9 -178.4(3) . . . . ?
C1 C2 C3 C4 -1.6(11) . . . . ?
C2 C1 C6 N2 178.0(5) . . . . ?
C2 C1 C6 C5 -1.3(7) . . . . ?
C2 C3 C4 C5 -0.3(11) . . . . ?
C3 C4 C5 C6 1.3(9) . . . . ?
C4 C5 C6 N2 -179.6(5) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C6 N2 C7 N1 -1.6(4) . . . . ?
C6 N2 C7 C9 178.1(3) . . . . ?
C6 C1 C2 C3 2.3(9) . . . . ?
C7 N1 C1 C2 -178.6(5) . . . . ?
C7 N1 C1 C6 -0.7(5) . . . . ?
C7 N2 C6 C1 1.1(4) . . . . ?
C7 N2 C6 C5 -179.7(5) . . . . ?
C8 N2 C6 C1 176.4(4) . . . . ?
C8 N2 C6 C5 -4.4(7) . . . . ?
C8 N2 C7 N1 -176.5(4) . . . . ?
C8 N2 C7 C9 3.3(6) . . . . ?
C9 N3 C12 C11 -0.9(5) . . . . ?
C9 N4 C10 C11 -0.2(6) . . . . ?
C10 N4 C9 N3 1.1(6) . . . . ?
C10 N4 C9 C7 -179.3(3) . . . . ?
C10 C11 C12 N3 1.7(6) . . . . ?
C12 N3 C9 N4 -0.6(5) . . . . ?
C12 N3 C9 C7 179.9(3) . . . . ?
C13 N5 C19 N6 -0.6(4) . . . . ?
C13 N5 C19 C21 176.6(3) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C13 C18 N6 178.4(3) . . . . ?
C14 C13 C18 C17 0.3(6) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C17 C18 N6 -178.1(5) . . . . ?
C16 C17 C18 C13 -0.6(7) . . . . ?
C18 N6 C19 N5 0.7(4) . . . . ?
C18 N6 C19 C21 -176.3(3) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C19 N5 C13 C14 -177.9(4) . . . . ?
C19 N5 C13 C18 0.4(4) . . . . ?
C19 N6 C18 C13 -0.4(4) . . . . ?
C19 N6 C18 C17 177.5(5) . . . . ?
C20 N6 C18 C13 176.2(3) . . . . ?
C20 N6 C18 C17 -5.9(7) . . . . ?
C20 N6 C19 N5 -175.7(3) . . . . ?
C20 N6 C19 C21 7.3(6) . . . . ?
C21 N7 C24 C23 -0.8(7) . . . . ?
C21 N8 C22 C23 -1.5(6) . . . . ?
C22 N8 C21 N7 1.1(5) . . . . ?
C22 N8 C21 C19 179.1(3) . . . . ?
C22 C23 C24 N7 0.4(7) . . . . ?
C24 N7 C21 N8 0.0(6) . . . . ?
C24 N7 C21 C19 -178.1(4) . . . . ?
N9A C25A C26A C27A -178.9(8) . . . . ?
N9A C25A C30A N10A -1.2(9) . . . . ?
N9A C25A C30A C29A 179.4(6) . . . . ?
N9A C31A C33A N11A 18.4(14) . . . . ?
N9A C31A C33A N12A -167.1(9) . . . . ?
N10A C31A C33A N11A -179.1(9) . . . . ?
N10A C31A C33A N12A -4.6(16) . . . . ?
N12A C34A C35A C36A 10.2(11) . . . . ?
C25A N9A C31A N10A 6.9(14) . . . . ?
C25A N9A C31A C33A 171.3(10) . . . . ?
C25A C26A C27A C28A -2.8(15) . . . . ?
C26A C25A C30A N10A -179.8(8) . . . . ?
C26A C25A C30A C29A 0.8(13) . . . . ?
C26A C27A C28A C29A 5.3(15) . . . . ?
C27A C28A C29A C30A -4.4(11) . . . . ?
C28A C29A C30A N10A -177.5(8) . . . . ?
C28A C29A C30A C25A 1.8(10) . . . . ?
C30A N10A C31A N9A -7.8(14) . . . . ?
C30A N10A C31A C33A -170.9(10) . . . . ?
C30A C25A C26A C27A -0.5(13) . . . . ?
C31A N9A C25A C26A 175.4(10) . . . . ?
C31A N9A C25A C30A -3.2(10) . . . . ?
C31A N10A C30A C25A 5.1(10) . . . . ?
C31A N10A C30A C29A -175.5(10) . . . . ?
C32A N10A C30A C25A 176(2) . . . . ?
C32A N10A C30A C29A -5(2) . . . . ?
C32A N10A C31A N9A -176(3) . . . . ?
C32A N10A C31A C33A 21(3) . . . . ?
C33A N11A C36A C35A 5.4(10) . . . . ?
C33A N12A C34A C35A -5.5(11) . . . . ?
C34A N12A C33A N11A 1.2(12) . . . . ?
C34A N12A C33A C31A -172.9(8) . . . . ?
C34A C35A C36A N11A -10.4(11) . . . . ?
C36A N11A C33A N12A -1.4(11) . . . . ?
C36A N11A C33A C31A 172.8(8) . . . . ?
N9B C25B C26B C27B 168.7(10) . . . . ?
N9B C25B C30B N10B -0.1(10) . . . . ?
N9B C25B C30B C29B 179.6(8) . . . . ?
N9B C31B C33B N11B 12.1(19) . . . . ?
N9B C31B C33B N12B -173.8(12) . . . . ?
N10B C31B C33B N11B 172.9(15) . . . . ?
N10B C31B C33B N12B -13(2) . . . . ?
N11B C34B C35B C36B 5.6(16) . . . . ?
C25B N9B C31B N10B 9.7(18) . . . . ?
C25B N9B C31B C33B 173.5(12) . . . . ?
C25B C26B C27B C28B 18.5(15) . . . . ?
C26B C25B C30B N10B -179.7(9) . . . . ?
C26B C25B C30B C29B 0.0(14) . . . . ?
C26B C27B C28B C29B -18.5(13) . . . . ?
C27B C28B C29B C30B 10.3(13) . . . . ?
C28B C29B C30B N10B 179.8(10) . . . . ?
C28B C29B C30B C25B 0.2(12) . . . . ?
C30B N10B C31B N9B -10(2) . . . . ?
C30B N10B C31B C33B -171.8(15) . . . . ?
C30B C25B C26B C27B -11.8(17) . . . . ?
C31B N9B C25B C26B 173.8(13) . . . . ?
C31B N9B C25B C30B -5.8(13) . . . . ?
C31B N10B C30B C25B 5.8(13) . . . . ?
C31B N10B C30B C29B -173.8(14) . . . . ?
C32B N10B C30B C25B -178(3) . . . . ?
C32B N10B C30B C29B 3(3) . . . . ?
C32B N10B C31B N9B 174(3) . . . . ?
C32B N10B C31B C33B 13(4) . . . . ?
C33B N11B C34B C35B -1.2(15) . . . . ?
C33B N12B C36B C35B 6.2(15) . . . . ?
C34B N11B C33B N12B -1.8(16) . . . . ?
C34B N11B C33B C31B 171.3(11) . . . . ?
C34B C35B C36B N12B -8.2(15) . . . . ?
C36B N12B C33B N11B -0.7(17) . . . . ?
C36B N12B C33B C31B -173.8(11) . . . . ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.892
####################################################################### 
# 
# 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_2_ZnL6BF4
_database_code_depnum_ccdc_archive 'CCDC 2041617'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N12 Zn, 2(B F4), 2[C2H3N]'
_chemical_formula_sum            'C40 H36 B2 F8 N14 Zn'
_chemical_formula_weight         951.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 B2 F8 N12 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.8497(5)
_cell_length_b                   13.0576(5)
_cell_length_c                   14.6652(5)
_cell_angle_alpha                77.910(3)
_cell_angle_beta                 83.652(3)
_cell_angle_gamma                73.048(4)
_cell_volume                     2119.42(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6408
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      68.7510
_cell_measurement_theta_min      4.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             972
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0653
0 0 -1 0.0653
1 -2 -2 0.2011
-1 2 2 0.1911
3 -6 2 0.1936
-2 -1 -1 0.0281
7 5 2 0.0559

_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0007 1.0003 -0.0842 0.0465 0.0482
-0.0003 -0.0007 -1.0003 0.0842 -0.0465 -0.0482
0.9952 -2.0011 -2.0042 0.0210 0.0034 -0.3594
-0.9952 2.0011 2.0042 -0.0210 -0.0034 0.3594
2.9877 -5.9976 1.9897 -0.6107 0.3819 -0.6923
-1.9997 -1.0004 -0.9986 0.2068 0.1737 0.0381
7.0010 5.0000 1.9963 -0.5457 -0.8016 -0.0737

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.837
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -12.00   1.00    1.00    --  -38.13 -38.00 -60.00   98
  2  ω    -53.00  44.00   1.00    1.00    --  -38.13  19.00 120.00   97
  3  ω     51.00  77.00   1.00    1.00    --   38.13-125.00  30.00   26
  4  ω    -32.00  71.00   1.00    1.00    --   38.13 -57.00-180.00  103
  5  ω     24.00  88.00   1.00    1.00    --   38.13-125.00-180.00   64
  6  ω     19.00 121.00   1.00    4.00    --  100.00 -30.00  60.00  102
  7  ω     19.00 105.00   1.00    4.00    --  100.00-111.00 -90.00   86
  8  ω     19.00  87.00   1.00    4.00    --  100.00 -77.00  90.00   68
  9  ω     64.00 132.00   1.00    4.00    --  100.00  30.00  90.00   68
 10  ω     88.00 113.00   1.00    4.00    --  100.00-111.00-180.00   25
 11  ω    144.00 174.00   1.00    4.00    --  100.00  30.00  90.00   30
 12  ω     73.00 132.00   1.00    4.00    --  100.00 178.00 -60.00   59
 13  ω     22.00  85.00   1.00    4.00    --  100.00 -61.00 -60.00   63
 14  ω     19.00  46.00   1.00    4.00    --  100.00 -94.00   0.00   27
 15  ω     42.00  74.00   1.00    4.00    --  100.00 -61.00  30.00   32
 16  ω     20.00 109.00   1.00    4.00    --  100.00 -94.00  30.00   89
 17  ω     69.00 129.00   1.00    4.00    --  100.00  45.00 -90.00   60
 18  ω    108.00 133.00   1.00    4.00    --  100.00 -61.00  30.00   25
 19  ω     99.00 151.00   1.00    4.00    --  100.00 178.00 -90.00   52
 20  ω     14.00  91.00   1.00    4.00    --  100.00 -94.00 -60.00   77
 21  ω     76.00 113.00   1.00    4.00    --  100.00-111.00   0.00   37
 22  ω     40.00 159.00   1.00    4.00    --  100.00   0.00-120.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0787111000
_diffrn_orient_matrix_UB_12      0.0346797000
_diffrn_orient_matrix_UB_13      -0.0841841000
_diffrn_orient_matrix_UB_21      -0.0688238000
_diffrn_orient_matrix_UB_22      -0.0825277000
_diffrn_orient_matrix_UB_23      0.0465262000
_diffrn_orient_matrix_UB_31      -0.0871350000
_diffrn_orient_matrix_UB_32      0.0880178000
_diffrn_orient_matrix_UB_33      0.0481911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6327
_reflns_number_total             7730
_reflns_odcompleteness_completeness 99.89
_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 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+1.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1657
_refine_special_details          
;
Solvant disorder:
The acetonitrile solvent molecules were found to be highly disordered in huge 
voids (V=387Å3) and their contribution to the scattering was masked using the 
solvent-masking routine smtbx.mask in OLEX2 
[Rees et al. (2005). Acta Cryst. D61, 1299--1301]. 
The electron count and voids volume correspond to about 
two acetonitrile molecules per formula unit, 
which are added in the given chemical formula 
and other crystal data. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.72056(4) 0.69148(3) 0.66586(3) 0.04094(15) Uani 1 1 d . . . . .
N1 N 0.9041(2) 0.6113(2) 0.67795(17) 0.0444(6) Uani 1 1 d . . . . .
N2 N 1.0530(2) 0.4609(2) 0.67202(19) 0.0499(6) Uani 1 1 d . . . . .
N3 N 0.7542(2) 0.5538(2) 0.58764(17) 0.0432(6) Uani 1 1 d . . . . .
N4 N 0.9085(3) 0.4026(2) 0.5493(2) 0.0555(7) Uani 1 1 d . . . . .
N5 N 0.7250(2) 0.81229(19) 0.54422(16) 0.0399(5) Uani 1 1 d . . . . .
N6 N 0.6470(2) 0.8993(2) 0.40778(18) 0.0469(6) Uani 1 1 d . . . . .
N7 N 0.5340(2) 0.7471(2) 0.61734(17) 0.0410(5) Uani 1 1 d . . . . .
N8 N 0.4180(2) 0.8761(2) 0.4994(2) 0.0511(6) Uani 1 1 d . . . . .
N9 N 0.6983(2) 0.7786(2) 0.77232(17) 0.0438(6) Uani 1 1 d . . . . .
N10 N 0.6560(4) 0.7925(3) 0.9214(2) 0.0697(9) Uani 1 1 d . . . . .
N11 N 0.6671(3) 0.5815(2) 0.79076(18) 0.0480(6) Uani 1 1 d . . . . .
N12 N 0.6471(4) 0.5623(3) 0.9560(2) 0.0844(12) Uani 1 1 d . . . . .
C1 C 0.9965(3) 0.6172(3) 0.7249(2) 0.0470(7) Uani 1 1 d . . . . .
C2 C 1.0075(3) 0.6989(3) 0.7686(2) 0.0554(8) Uani 1 1 d . . . . .
H2 H 0.945016 0.763460 0.770871 0.067 Uiso 1 1 calc R U . . .
C3 C 1.1133(4) 0.6815(4) 0.8082(3) 0.0644(10) Uani 1 1 d . . . . .
H3 H 1.124056 0.735330 0.838520 0.077 Uiso 1 1 calc R U . . .
C4 C 1.2052(4) 0.5865(4) 0.8047(3) 0.0691(11) Uani 1 1 d . . . . .
H4 H 1.276582 0.577645 0.833117 0.083 Uiso 1 1 calc R U . . .
C5 C 1.1964(3) 0.5055(4) 0.7620(3) 0.0614(9) Uani 1 1 d . . . . .
H5 H 1.259312 0.441199 0.759960 0.074 Uiso 1 1 calc R U . . .
C6 C 1.0894(3) 0.5234(3) 0.7216(2) 0.0503(8) Uani 1 1 d . . . . .
C7 C 0.9412(3) 0.5177(2) 0.6476(2) 0.0444(7) Uani 1 1 d . . . . .
C8 C 1.1229(3) 0.3538(3) 0.6554(3) 0.0653(10) Uani 1 1 d . . . . .
H8A H 1.075915 0.301649 0.674825 0.098 Uiso 1 1 calc R U . . .
H8B H 1.193948 0.329713 0.691406 0.098 Uiso 1 1 calc R U . . .
H8C H 1.145978 0.358033 0.588720 0.098 Uiso 1 1 calc R U . . .
C9 C 0.8649(3) 0.4874(2) 0.5915(2) 0.0444(7) Uani 1 1 d . . . . .
C10 C 0.8326(4) 0.3828(3) 0.4984(3) 0.0585(9) Uani 1 1 d . . . . .
H10 H 0.859611 0.322639 0.467054 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7185(3) 0.4447(3) 0.4895(2) 0.0543(8) Uani 1 1 d . . . . .
H11 H 0.666573 0.429017 0.452911 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6818(3) 0.5313(3) 0.5362(2) 0.0498(7) Uani 1 1 d . . . . .
H12 H 0.602713 0.576055 0.531404 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8102(3) 0.8517(2) 0.4874(2) 0.0413(6) Uani 1 1 d . . . . .
C14 C 0.9236(3) 0.8491(3) 0.5045(2) 0.0505(7) Uani 1 1 d . . . . .
H14 H 0.956699 0.813931 0.562863 0.061 Uiso 1 1 calc R U . . .
C15 C 0.9870(3) 0.8994(3) 0.4334(3) 0.0595(9) Uani 1 1 d . . . . .
H15 H 1.065378 0.898191 0.443157 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9384(3) 0.9520(3) 0.3475(3) 0.0626(9) Uani 1 1 d . . . . .
H16 H 0.984739 0.985826 0.300474 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8255(3) 0.9562(3) 0.3291(3) 0.0588(9) Uani 1 1 d . . . . .
H17 H 0.792933 0.991193 0.270491 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7620(3) 0.9062(3) 0.4014(2) 0.0463(7) Uani 1 1 d . . . . .
C19 C 0.6300(3) 0.8439(2) 0.4949(2) 0.0404(6) Uani 1 1 d . . . . .
C20 C 0.5649(4) 0.9423(4) 0.3314(2) 0.0653(10) Uani 1 1 d . . . . .
H20A H 0.522405 0.888951 0.328781 0.098 Uiso 1 1 calc R U . . .
H20B H 0.609547 0.956086 0.271937 0.098 Uiso 1 1 calc R U . . .
H20C H 0.508141 1.010504 0.342703 0.098 Uiso 1 1 calc R U . . .
C21 C 0.5193(3) 0.8214(2) 0.5375(2) 0.0414(6) Uani 1 1 d . . . . .
C22 C 0.3222(3) 0.8514(3) 0.5447(3) 0.0553(8) Uani 1 1 d . . . . .
H22 H 0.247363 0.887975 0.519484 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3269(3) 0.7759(3) 0.6254(3) 0.0539(8) Uani 1 1 d . . . . .
H23 H 0.257563 0.759618 0.656034 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4361(3) 0.7245(3) 0.6604(2) 0.0471(7) Uani 1 1 d . . . . .
H24 H 0.442372 0.671769 0.716447 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7031(3) 0.8806(3) 0.7821(2) 0.0470(7) Uani 1 1 d . . . . .
C26 C 0.7301(3) 0.9655(3) 0.7161(2) 0.0483(7) Uani 1 1 d . . . . .
H26 H 0.750581 0.958842 0.652691 0.058 Uiso 1 1 calc R U . . .
C27 C 0.7257(4) 1.0587(3) 0.7470(3) 0.0598(9) Uani 1 1 d . . . . .
H27 H 0.742767 1.118292 0.703912 0.072 Uiso 1 1 calc R U . . .
C28 C 0.6966(5) 1.0680(4) 0.8410(3) 0.0788(13) Uani 1 1 d . . . . .
H28 H 0.694562 1.133887 0.859781 0.095 Uiso 1 1 calc R U . . .
C29 C 0.6710(5) 0.9851(4) 0.9064(3) 0.0857(14) Uani 1 1 d . . . . .
H29 H 0.650999 0.992121 0.969794 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6758(4) 0.8903(3) 0.8756(3) 0.0625(9) Uani 1 1 d . . . . .
C31 C 0.6700(3) 0.7299(3) 0.8572(2) 0.0532(8) Uani 1 1 d . . . . .
C32 C 0.6186(7) 0.7703(5) 1.0222(3) 0.106(2) Uani 1 1 d . . . . .
H32A H 0.551113 0.739667 1.029725 0.159 Uiso 1 1 calc R U . . .
H32B H 0.595800 0.838418 1.046359 0.159 Uiso 1 1 calc R U . . .
H32C H 0.684278 0.718223 1.056848 0.159 Uiso 1 1 calc R U . . .
C33 C 0.6600(4) 0.6180(3) 0.8704(2) 0.0565(9) Uani 1 1 d . . . . .
C34 C 0.6371(6) 0.4608(4) 0.9598(3) 0.0888(16) Uani 1 1 d . . . . .
H34 H 0.628852 0.417238 1.019425 0.107 Uiso 1 1 calc R U . . .
C35 C 0.6383(5) 0.4181(3) 0.8827(3) 0.0740(12) Uani 1 1 d . . . . .
H35 H 0.627784 0.347715 0.887354 0.089 Uiso 1 1 calc R U . . .
C36 C 0.6554(4) 0.4813(3) 0.7977(3) 0.0582(9) Uani 1 1 d . . . . .
H36 H 0.658949 0.453097 0.742380 0.070 Uiso 1 1 calc R U . . .
F1 F 0.3836(5) 0.7393(4) 0.8643(3) 0.1477(17) Uani 1 1 d . . . . .
F2 F 0.3827(5) 0.9123(4) 0.8675(3) 0.169(2) Uani 1 1 d . . . . .
F3 F 0.3147(4) 0.8105(2) 0.98811(18) 0.1202(13) Uani 1 1 d . . . . .
F4 F 0.2139(5) 0.8726(3) 0.8600(3) 0.1485(17) Uani 1 1 d . . . . .
B1 B 0.3273(7) 0.8340(5) 0.8945(3) 0.0818(17) Uani 1 1 d . . . . .
F5 F 0.4742(2) 0.46196(18) 0.65922(19) 0.0759(7) Uani 1 1 d . . . . .
F6 F 0.4632(5) 0.3102(3) 0.7590(3) 0.165(2) Uani 1 1 d . . . . .
F7 F 0.6229(3) 0.3110(3) 0.6794(4) 0.165(2) Uani 1 1 d . . . . .
F8 F 0.4639(7) 0.3154(3) 0.6135(4) 0.239(4) Uani 1 1 d . . . . .
B2 B 0.5053(4) 0.3479(4) 0.6753(3) 0.0621(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.130(3) . ?
Zn1 N3 2.248(3) . ?
Zn1 N5 2.127(2) . ?
Zn1 N7 2.261(3) . ?
Zn1 N9 2.069(3) . ?
Zn1 N11 2.234(2) . ?
N1 C1 1.384(4) . ?
N1 C7 1.325(4) . ?
N2 C6 1.380(5) . ?
N2 C7 1.362(4) . ?
N2 C8 1.458(5) . ?
N3 C9 1.345(4) . ?
N3 C12 1.333(4) . ?
N4 C9 1.326(4) . ?
N4 C10 1.342(5) . ?
N5 C13 1.384(4) . ?
N5 C19 1.321(4) . ?
N6 C18 1.383(4) . ?
N6 C19 1.355(4) . ?
N6 C20 1.475(4) . ?
N7 C21 1.347(4) . ?
N7 C24 1.338(4) . ?
N8 C21 1.320(4) . ?
N8 C22 1.338(5) . ?
N9 C25 1.387(4) . ?
N9 C31 1.330(4) . ?
N10 C30 1.385(5) . ?
N10 C31 1.338(5) . ?
N10 C32 1.488(5) . ?
N11 C33 1.337(4) . ?
N11 C36 1.338(4) . ?
N12 C33 1.329(5) . ?
N12 C34 1.354(6) . ?
C1 C2 1.397(5) . ?
C1 C6 1.393(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C7 C9 1.469(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.362(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C13 C18 1.404(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C19 C21 1.471(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.368(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(5) . ?
C25 C30 1.397(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C31 C33 1.471(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.359(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9500 . ?
F1 B1 1.362(8) . ?
F2 B1 1.342(6) . ?
F3 B1 1.343(5) . ?
F4 B1 1.401(8) . ?
F5 B2 1.401(5) . ?
F6 B2 1.324(6) . ?
F7 B2 1.339(6) . ?
F8 B2 1.273(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 75.46(10) . . ?
N1 Zn1 N7 162.32(10) . . ?
N1 Zn1 N11 93.53(10) . . ?
N3 Zn1 N7 87.59(9) . . ?
N5 Zn1 N1 100.78(10) . . ?
N5 Zn1 N3 94.87(9) . . ?
N5 Zn1 N7 75.32(9) . . ?
N5 Zn1 N11 165.64(10) . . ?
N9 Zn1 N1 98.03(10) . . ?
N9 Zn1 N3 162.31(10) . . ?
N9 Zn1 N5 102.55(10) . . ?
N9 Zn1 N7 99.65(10) . . ?
N9 Zn1 N11 76.26(10) . . ?
N11 Zn1 N3 87.61(10) . . ?
N11 Zn1 N7 90.69(10) . . ?
C1 N1 Zn1 137.5(2) . . ?
C7 N1 Zn1 115.2(2) . . ?
C7 N1 C1 105.9(3) . . ?
C6 N2 C8 124.5(3) . . ?
C7 N2 C6 106.1(3) . . ?
C7 N2 C8 129.3(3) . . ?
C9 N3 Zn1 114.5(2) . . ?
C12 N3 Zn1 129.3(2) . . ?
C12 N3 C9 116.2(3) . . ?
C9 N4 C10 115.3(3) . . ?
C13 N5 Zn1 137.0(2) . . ?
C19 N5 Zn1 115.2(2) . . ?
C19 N5 C13 105.8(2) . . ?
C18 N6 C20 124.8(3) . . ?
C19 N6 C18 106.1(2) . . ?
C19 N6 C20 129.1(3) . . ?
C21 N7 Zn1 114.0(2) . . ?
C24 N7 Zn1 129.4(2) . . ?
C24 N7 C21 116.2(3) . . ?
C21 N8 C22 115.4(3) . . ?
C25 N9 Zn1 137.5(2) . . ?
C31 N9 Zn1 116.8(2) . . ?
C31 N9 C25 105.6(3) . . ?
C30 N10 C32 123.7(3) . . ?
C31 N10 C30 106.9(3) . . ?
C31 N10 C32 129.2(4) . . ?
C33 N11 Zn1 113.5(2) . . ?
C33 N11 C36 116.9(3) . . ?
C36 N11 Zn1 129.1(2) . . ?
C33 N12 C34 115.1(4) . . ?
N1 C1 C2 130.7(3) . . ?
N1 C1 C6 108.5(3) . . ?
C6 C1 C2 120.7(3) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(4) . . ?
C6 C5 H5 122.1 . . ?
N2 C6 C1 106.9(3) . . ?
N2 C6 C5 130.7(3) . . ?
C1 C6 C5 122.4(4) . . ?
N1 C7 N2 112.5(3) . . ?
N1 C7 C9 120.1(3) . . ?
N2 C7 C9 127.4(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 113.6(3) . . ?
N4 C9 N3 126.5(3) . . ?
N4 C9 C7 119.8(3) . . ?
N4 C10 H10 118.4 . . ?
N4 C10 C11 123.1(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117.1(3) . . ?
C12 C11 H11 121.5 . . ?
N3 C12 C11 121.8(3) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N5 C13 C18 108.4(3) . . ?
C14 C13 N5 131.2(3) . . ?
C14 C13 C18 120.3(3) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 H14 121.2 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 122.0 . . ?
C16 C17 C18 116.1(3) . . ?
C18 C17 H17 122.0 . . ?
N6 C18 C13 106.5(3) . . ?
N6 C18 C17 131.0(3) . . ?
C17 C18 C13 122.5(3) . . ?
N5 C19 N6 113.2(3) . . ?
N5 C19 C21 119.9(3) . . ?
N6 C19 C21 126.8(3) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 113.4(3) . . ?
N8 C21 N7 126.5(3) . . ?
N8 C21 C19 120.0(3) . . ?
N8 C22 H22 118.4 . . ?
N8 C22 C23 123.1(3) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.2(3) . . ?
C24 C23 H23 121.4 . . ?
N7 C24 C23 121.5(3) . . ?
N7 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N9 C25 C26 130.5(3) . . ?
N9 C25 C30 108.5(3) . . ?
C30 C25 C26 121.0(3) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.0(3) . . ?
C27 C26 H26 121.5 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.7(4) . . ?
C30 C29 H29 121.6 . . ?
N10 C30 C25 106.1(3) . . ?
N10 C30 C29 132.1(4) . . ?
C29 C30 C25 121.7(4) . . ?
N9 C31 N10 112.8(3) . . ?
N9 C31 C33 118.9(3) . . ?
N10 C31 C33 128.3(3) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 113.9(3) . . ?
N12 C33 N11 126.0(3) . . ?
N12 C33 C31 120.1(3) . . ?
N12 C34 H34 118.3 . . ?
N12 C34 C35 123.3(4) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 121.5 . . ?
C34 C35 C36 116.9(4) . . ?
C36 C35 H35 121.5 . . ?
N11 C36 C35 121.6(4) . . ?
N11 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
F1 B1 F4 108.4(5) . . ?
F2 B1 F1 114.0(6) . . ?
F2 B1 F3 110.6(4) . . ?
F2 B1 F4 108.5(5) . . ?
F3 B1 F1 107.6(4) . . ?
F3 B1 F4 107.6(5) . . ?
F6 B2 F5 109.9(4) . . ?
F6 B2 F7 105.0(5) . . ?
F7 B2 F5 108.2(4) . . ?
F8 B2 F5 110.2(4) . . ?
F8 B2 F6 109.4(6) . . ?
F8 B2 F7 114.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -16.6(5) . . . . ?
Zn1 N1 C1 C6 165.1(2) . . . . ?
Zn1 N1 C7 N2 -169.0(2) . . . . ?
Zn1 N1 C7 C9 12.9(4) . . . . ?
Zn1 N3 C9 N4 -177.8(3) . . . . ?
Zn1 N3 C9 C7 0.8(3) . . . . ?
Zn1 N3 C12 C11 177.5(2) . . . . ?
Zn1 N5 C13 C14 -22.6(5) . . . . ?
Zn1 N5 C13 C18 160.6(2) . . . . ?
Zn1 N5 C19 N6 -164.6(2) . . . . ?
Zn1 N5 C19 C21 17.6(4) . . . . ?
Zn1 N7 C21 N8 -171.9(3) . . . . ?
Zn1 N7 C21 C19 4.6(3) . . . . ?
Zn1 N7 C24 C23 172.2(2) . . . . ?
Zn1 N9 C25 C26 -1.8(6) . . . . ?
Zn1 N9 C25 C30 178.6(3) . . . . ?
Zn1 N9 C31 N10 -179.3(3) . . . . ?
Zn1 N9 C31 C33 1.9(4) . . . . ?
Zn1 N11 C33 N12 -169.7(4) . . . . ?
Zn1 N11 C33 C31 9.3(4) . . . . ?
Zn1 N11 C36 C35 170.4(3) . . . . ?
N1 C1 C2 C3 -178.6(3) . . . . ?
N1 C1 C6 N2 0.3(3) . . . . ?
N1 C1 C6 C5 179.2(3) . . . . ?
N1 C7 C9 N3 -9.1(4) . . . . ?
N1 C7 C9 N4 169.6(3) . . . . ?
N2 C7 C9 N3 173.1(3) . . . . ?
N2 C7 C9 N4 -8.2(5) . . . . ?
N4 C10 C11 C12 -0.2(6) . . . . ?
N5 C13 C14 C15 -177.9(3) . . . . ?
N5 C13 C18 N6 0.3(3) . . . . ?
N5 C13 C18 C17 179.4(3) . . . . ?
N5 C19 C21 N7 -14.9(4) . . . . ?
N5 C19 C21 N8 161.9(3) . . . . ?
N6 C19 C21 N7 167.7(3) . . . . ?
N6 C19 C21 N8 -15.5(5) . . . . ?
N8 C22 C23 C24 0.2(6) . . . . ?
N9 C25 C26 C27 179.0(3) . . . . ?
N9 C25 C30 N10 0.7(4) . . . . ?
N9 C25 C30 C29 -178.6(4) . . . . ?
N9 C31 C33 N11 -7.8(5) . . . . ?
N9 C31 C33 N12 171.2(4) . . . . ?
N10 C31 C33 N11 173.5(4) . . . . ?
N10 C31 C33 N12 -7.4(7) . . . . ?
N12 C34 C35 C36 2.7(9) . . . . ?
C1 N1 C7 N2 0.2(3) . . . . ?
C1 N1 C7 C9 -178.0(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C1 C6 N2 -178.2(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 N2 178.2(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C6 N2 C7 N1 0.0(3) . . . . ?
C6 N2 C7 C9 178.0(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C7 N1 C1 C2 178.0(3) . . . . ?
C7 N1 C1 C6 -0.3(3) . . . . ?
C7 N2 C6 C1 -0.2(3) . . . . ?
C7 N2 C6 C5 -179.0(3) . . . . ?
C8 N2 C6 C1 -177.7(3) . . . . ?
C8 N2 C6 C5 3.5(6) . . . . ?
C8 N2 C7 N1 177.4(3) . . . . ?
C8 N2 C7 C9 -4.7(5) . . . . ?
C9 N3 C12 C11 0.0(5) . . . . ?
C9 N4 C10 C11 0.3(5) . . . . ?
C10 N4 C9 N3 -0.3(5) . . . . ?
C10 N4 C9 C7 -178.8(3) . . . . ?
C10 C11 C12 N3 0.0(5) . . . . ?
C12 N3 C9 N4 0.2(5) . . . . ?
C12 N3 C9 C7 178.7(3) . . . . ?
C13 N5 C19 N6 1.8(3) . . . . ?
C13 N5 C19 C21 -175.9(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C13 C18 N6 -176.9(3) . . . . ?
C14 C13 C18 C17 2.2(5) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 N6 177.0(4) . . . . ?
C16 C17 C18 C13 -1.7(5) . . . . ?
C18 N6 C19 N5 -1.6(4) . . . . ?
C18 N6 C19 C21 175.9(3) . . . . ?
C18 C13 C14 C15 -1.4(5) . . . . ?
C19 N5 C13 C14 175.5(3) . . . . ?
C19 N5 C13 C18 -1.3(3) . . . . ?
C19 N6 C18 C13 0.7(3) . . . . ?
C19 N6 C18 C17 -178.2(4) . . . . ?
C20 N6 C18 C13 -177.6(3) . . . . ?
C20 N6 C18 C17 3.5(6) . . . . ?
C20 N6 C19 N5 176.6(3) . . . . ?
C20 N6 C19 C21 -5.9(6) . . . . ?
C21 N7 C24 C23 -1.0(5) . . . . ?
C21 N8 C22 C23 0.8(5) . . . . ?
C22 N8 C21 N7 -2.2(5) . . . . ?
C22 N8 C21 C19 -178.5(3) . . . . ?
C22 C23 C24 N7 -0.1(5) . . . . ?
C24 N7 C21 N8 2.3(5) . . . . ?
C24 N7 C21 C19 178.8(3) . . . . ?
C25 N9 C31 N10 0.0(4) . . . . ?
C25 N9 C31 C33 -178.9(3) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C25 C30 N10 -179.0(3) . . . . ?
C26 C25 C30 C29 1.8(6) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C28 C29 C30 N10 179.8(5) . . . . ?
C28 C29 C30 C25 -1.1(8) . . . . ?
C30 N10 C31 N9 0.5(5) . . . . ?
C30 N10 C31 C33 179.2(4) . . . . ?
C30 C25 C26 C27 -1.5(5) . . . . ?
C31 N9 C25 C26 179.2(4) . . . . ?
C31 N9 C25 C30 -0.4(4) . . . . ?
C31 N10 C30 C25 -0.7(5) . . . . ?
C31 N10 C30 C29 178.5(5) . . . . ?
C32 N10 C30 C25 -177.0(5) . . . . ?
C32 N10 C30 C29 2.2(9) . . . . ?
C32 N10 C31 N9 176.5(5) . . . . ?
C32 N10 C31 C33 -4.7(8) . . . . ?
C33 N11 C36 C35 -0.8(6) . . . . ?
C33 N12 C34 C35 -0.9(9) . . . . ?
C34 N12 C33 N11 -2.0(7) . . . . ?
C34 N12 C33 C31 179.1(4) . . . . ?
C34 C35 C36 N11 -1.8(7) . . . . ?
C36 N11 C33 N12 2.8(6) . . . . ?
C36 N11 C33 C31 -178.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.170 0.000 386.9 81.8 '4 C2H3N'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_8_ZnL7
_database_code_depnum_ccdc_archive 'CCDC 2041625'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H15 N6 Zn0.5), 2(Cl1 O4)'
_chemical_formula_sum            'C36 H30 Cl2 N12 O8 Zn'
_chemical_formula_weight         894.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Cl2 N12 O8 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   10.1894(3)
_cell_length_b                   10.1894(3)
_cell_length_c                   20.0955(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1806.86(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      68.1080
_cell_measurement_theta_min      4.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.0330
1 0 1 0.0363
0 -1 1 0.0482
-3 1 -5 0.0393
0 0 -1 0.0315
0 0 1 0.0315
2 0 -5 0.0384
-2 0 5 0.0384
1 -2 -1 0.0510
-3 3 -1 0.0509
0 2 1 0.0628
-2 2 5 0.0460

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -0.9997 0.9988 0.0387 0.1709 -0.0751
0.9999 -0.0009 0.9982 0.1020 0.1376 0.0839
0.0009 -0.9991 1.0001 0.0081 0.0396 -0.1860
-3.0016 1.0023 -4.9943 -0.3854 -0.4589 -0.0386
-0.0009 0.0003 -0.9996 -0.0714 -0.0063 0.0270
0.0009 -0.0003 0.9996 0.0714 0.0063 -0.0270
1.9938 0.0005 -5.0005 -0.2957 0.2310 0.3564
-1.9938 -0.0005 5.0005 0.2957 -0.2310 -0.3564
0.9983 -1.9977 -0.9998 -0.1674 0.1915 -0.1802
-2.9981 2.9983 -0.9971 0.0267 -0.5000 0.1715
0.0008 1.9971 0.9985 0.1980 -0.0602 0.2910
-1.9939 1.9969 4.9994 0.4223 -0.2975 -0.0384

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6333
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.876
_diffrn_reflns_theta_min         4.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  44.00   1.00    7.50    --  -38.13  19.00  60.00  139
  2  ω     43.00  88.00   1.00    7.50    --   38.13-125.00   0.00   45
  3  ω     15.00  48.00   1.00   30.00    --  100.00 -94.00-180.00   33
  4  ω     74.00 110.00   1.00   30.00    --  100.00-111.00 -60.00   36
  5  ω     87.00 114.00   1.00   30.00    --  100.00 178.00-120.00   27
  6  ω     69.00 177.00   1.00   30.00    --  100.00  45.00 -30.00  108
  7  ω     71.00 112.00   1.00   30.00    --  100.00-111.00  30.00   41
  8  ω     63.00 110.00   1.00   30.00    --  100.00 -94.00-180.00   47
  9  ω    101.00 151.00   1.00   30.00    --  100.00  96.00  59.00   50
 10  ω     42.00 111.00   1.00   30.00    --  100.00-111.00 150.00   69
 11  ω    115.00 140.00   1.00   30.00    --  100.00 104.00 151.00   25
 12  ω    100.00 174.00   1.00   30.00    --  100.00 111.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307632000
_diffrn_orient_matrix_UB_12      0.0634158000
_diffrn_orient_matrix_UB_13      0.0713995000
_diffrn_orient_matrix_UB_21      0.1314212000
_diffrn_orient_matrix_UB_22      -0.0332929000
_diffrn_orient_matrix_UB_23      0.0062097000
_diffrn_orient_matrix_UB_31      0.1109739000
_diffrn_orient_matrix_UB_32      0.1591812000
_diffrn_orient_matrix_UB_33      -0.0270132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1009
_reflns_number_total             1125
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.125
_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)+(0.0511P)²+3.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          
;
Zn atom is located onto a 3-fold axis and nearby a 2-fold axis perpendicular 
to it. There is only 1/3 of the complex in the asymmetric unit which is 
disordered around the 2-fold axis (occupancies fixed to 0.5).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Zn1(0.16667) N1(0.5) N2(0.5) N3(0.5) N4(0.5) C1(0.5) C2(0.5)
 H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5)
 C12(0.5) H12(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.0000 0.78282(9) 0.0409(5) Uani 0.5 3 d S T P . .
N1 N 0.2038(6) 1.0433(6) 0.7398(3) 0.0412(14) Uani 0.5 1 d . . . A -1
N2 N 0.4025(18) 1.008(3) 0.7374(7) 0.048(4) Uani 0.5 1 d . . . A -1
N3 N 0.0978(17) 0.8915(12) 0.8533(8) 0.050(3) Uani 0.5 1 d . . . A -1
N4 N 0.1200(14) 0.8005(13) 0.9597(5) 0.059(2) Uani 0.5 1 d . . . A -1
C1 C 0.2762(16) 1.0931(14) 0.6808(6) 0.043(3) Uani 0.5 1 d . . . A -1
C2 C 0.2355(19) 1.1551(18) 0.6264(9) 0.053(4) Uani 0.5 1 d . . . A -1
H2 H 0.1527 1.1732 0.6282 0.063 Uiso 0.5 1 calc R . . A -1
C3 C 0.326(2) 1.187(2) 0.5704(7) 0.079(4) Uani 0.5 1 d . . . A -1
H3 H 0.3058 1.2272 0.5317 0.095 Uiso 0.5 1 calc R . . A -1
C4 C 0.443(4) 1.161(4) 0.5707(9) 0.076(6) Uani 0.5 1 d . . . A -1
H4 H 0.5020 1.1882 0.5311 0.091 Uiso 0.5 1 calc R . . A -1
C5 C 0.4892(14) 1.1015(14) 0.6210(6) 0.063(3) Uani 0.5 1 d . . . A -1
H5 H 0.5721 1.0838 0.6179 0.076 Uiso 0.5 1 calc R . . A -1
C6 C 0.4002(10) 1.0713(8) 0.6753(4) 0.0471(17) Uani 0.5 1 d . . . A -1
C7 C 0.2855(7) 0.9964(9) 0.7718(3) 0.0392(18) Uani 0.5 1 d . . . A -1
C8 C 0.5187(12) 0.969(2) 0.7561(14) 0.056(4) Uani 0.5 1 d . . . A -1
H8A H 0.4704 0.8702 0.7781 0.084 Uiso 0.5 1 calc GR . . A -1
H8B H 0.5914 1.0465 0.7866 0.084 Uiso 0.5 1 calc GR . . A -1
H8C H 0.5718 0.9656 0.7161 0.084 Uiso 0.5 1 calc GR . . A -1
C9 C 0.2368(15) 0.9314(13) 0.8396(6) 0.039(3) Uani 0.5 1 d . . . A -1
C10 C 0.3314(11) 0.9155(13) 0.8861(6) 0.052(3) Uani 0.5 1 d . . . A -1
H10 H 0.4342 0.9483 0.8756 0.063 Uiso 0.5 1 calc R . . A -1
C11 C 0.269(4) 0.849(3) 0.9494(8) 0.059(5) Uani 0.5 1 d . . . A -1
H11 H 0.3299 0.8385 0.9828 0.071 Uiso 0.5 1 calc R . . A -1
C12 C 0.0442(12) 0.8248(11) 0.9132(6) 0.056(2) Uani 0.5 1 d . . . A -1
H12 H -0.0591 0.7921 0.9224 0.067 Uiso 0.5 1 calc R . . A -1
Cl1 Cl 0.3333 0.6667 0.62554(9) 0.0591(5) Uani 1 3 d S T P . .
O2 O 0.3333 0.6667 0.6954(3) 0.131(3) Uani 1 3 d S T P . .
O1 O 0.2888(5) 0.5171(5) 0.6065(2) 0.1142(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.083(6) . ?
Zn1 N3 2.307(13) . ?
N1 C1 1.354(13) . ?
N1 C7 1.316(9) . ?
N2 C6 1.412(18) . ?
N2 C7 1.333(11) . ?
N2 C8 1.468(11) . ?
N3 C9 1.29(2) . ?
N3 C12 1.356(14) . ?
N4 C11 1.36(4) . ?
N4 C12 1.312(18) . ?
C1 C2 1.42(2) . ?
C1 C6 1.392(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.34(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(15) . ?
C7 C9 1.489(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.408(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.43(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
Cl1 O2 1.405(7) . ?
Cl1 O1 1.408(4) . ?
Cl1 O1 1.409(4) 2_665 ?
Cl1 O1 1.409(4) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 74.5(5) . . ?
C1 N1 Zn1 137.9(7) . . ?
C7 N1 Zn1 117.7(5) . . ?
C7 N1 C1 103.8(8) . . ?
C6 N2 C8 123.4(12) . . ?
C7 N2 C6 106.1(8) . . ?
C7 N2 C8 130.5(14) . . ?
C9 N3 Zn1 112.8(9) . . ?
C9 N3 C12 116.7(13) . . ?
C12 N3 Zn1 128.5(12) . . ?
C12 N4 C11 118.8(12) . . ?
N1 C1 C2 127.8(13) . . ?
N1 C1 C6 112.2(10) . . ?
C6 C1 C2 119.9(12) . . ?
C1 C2 H2 122.7 . . ?
C3 C2 C1 114.7(14) . . ?
C3 C2 H2 122.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 115.8 . . ?
C3 C4 C5 128(2) . . ?
C5 C4 H4 115.8 . . ?
C4 C5 H5 124.6 . . ?
C6 C5 C4 110.7(16) . . ?
C6 C5 H5 124.6 . . ?
C1 C6 N2 103.2(8) . . ?
C5 C6 N2 130.8(9) . . ?
C5 C6 C1 125.9(10) . . ?
N1 C7 N2 114.6(8) . . ?
N1 C7 C9 118.6(7) . . ?
N2 C7 C9 126.7(9) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 113.8(11) . . ?
N3 C9 C10 121.9(12) . . ?
C10 C9 C7 124.2(11) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(16) . . ?
C11 C10 H10 120.7 . . ?
N4 C11 C10 117.0(19) . . ?
N4 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
N3 C12 H12 116.6 . . ?
N4 C12 N3 126.8(12) . . ?
N4 C12 H12 116.6 . . ?
O2 Cl1 O1 105.8(2) . 2_665 ?
O2 Cl1 O1 105.8(2) . 3_565 ?
O2 Cl1 O1 105.8(2) . . ?
O1 Cl1 O1 112.92(19) . 2_665 ?
O1 Cl1 O1 112.92(19) 3_565 . ?
O1 Cl1 O1 112.92(19) 3_565 2_665 ?

_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 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_13_FeL7PF6ClO4
_database_code_depnum_ccdc_archive 'CCDC 2041630'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C36 H30 Fe N12), 0.562(Cl O4), 3.438(F6 P), C H4 O'
_chemical_formula_sum            'C73 H64 Cl0.56 F20.63 Fe2 N24 O3.25 P3.44'
_chemical_formula_weight         1959.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C73 H61 Cl0.551 F20.691 Fe2 N24 O3.206 P3.449'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.0452(4)
_cell_length_b                   21.4963(4)
_cell_length_c                   19.0632(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.075(2)
_cell_angle_gamma                90
_cell_volume                     7727.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15258
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.9030
_cell_measurement_theta_min      2.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.911
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3979
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0427
0 1 0 0.0180
0 -1 0 0.0190
0 0 -1 0.0085
1 0 0 0.0349
0 0 1 0.0138

_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0002 0.0005 0.0012 0.0197 0.0735 -0.0298
-0.0002 1.0002 0.0003 0.0554 -0.0290 -0.0351
0.0002 -1.0002 -0.0003 -0.0554 0.0290 0.0351
-0.0010 0.0005 -0.9999 -0.0448 -0.0029 -0.0681
1.0002 -0.0005 -0.0012 -0.0197 -0.0735 0.0298
0.0010 -0.0005 0.9999 0.0448 0.0029 0.0681

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56784
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.252
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -17.00   0.50   80.00    --  -52.43 125.00-150.00  100
  2  ω    -60.00 -35.00   0.50   80.00    --  -52.43 125.00  60.00   50
  3  ω    -70.00 -22.00   0.50   80.00    --  -52.43 125.00 120.00   96
  4  ω    -48.00 -23.00   0.50   80.00    --  -52.43 125.00   0.00   50
  5  ω    -76.00 -25.00   0.50   80.00    --  -52.43 125.00 -90.00  102
  6  ω    -93.00 -25.00   0.50   80.00    --  -52.43 -15.00 150.00  136
  7  ω    -88.00 -25.00   0.50   80.00    --  -52.43 -15.00  30.00  126
  8  ω     54.00 103.00   0.50   80.00    --   66.75  15.00   0.00   98
  9  ω     70.00 107.00   0.50   80.00    --   66.75  15.00  90.00   74
 10  ω     38.00  72.00   0.50   80.00    --   66.75  15.00-150.00   68
 11  ω     34.00  68.00   0.50   80.00    --   66.75-125.00  60.00   68
 12  ω     49.00  90.00   0.50   80.00    --   66.75-125.00-180.00   82
 13  ω     36.00  62.00   0.50   80.00    --   66.75-125.00  30.00   52
 14  ω     58.00  92.00   0.50   80.00    --   66.75-125.00   0.00   68
 15  ω     47.00  73.00   0.50   80.00    --   66.75-125.00 120.00   52
 16  ω     72.00 109.00   0.50   80.00    --   66.75  15.00-120.00   74
 17  ω     45.00  71.00   0.50   80.00    --   66.75  15.00-120.00   52
 18  ω     47.00 100.00   0.50   80.00    --   66.75  15.00 150.00  106
 19  ω     36.00  91.00   0.50   80.00    --   66.75-125.00 -60.00  110
 20  ω     52.00  79.00   0.50   80.00    --   66.75-125.00 150.00   54
 21  ω     69.00 107.00   0.50   80.00    --   66.75  15.00  30.00   76
 22  ω     46.00  71.00   0.50   80.00    --   66.75-125.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195758000
_diffrn_orient_matrix_UB_12      0.0553510000
_diffrn_orient_matrix_UB_13      0.0448568000
_diffrn_orient_matrix_UB_21      -0.0734688000
_diffrn_orient_matrix_UB_22      -0.0290137000
_diffrn_orient_matrix_UB_23      0.0030070000
_diffrn_orient_matrix_UB_31      0.0298118000
_diffrn_orient_matrix_UB_32      -0.0351413000
_diffrn_orient_matrix_UB_33      0.0681124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8942
_reflns_number_total             14030
_reflns_odcompleteness_completeness 97.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.032
_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)+(0.1098P)²+11.5216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2256
_refine_special_details          
;

One counterion was refined as a mix PF6-/CLO4-. 
DFIX AND DANG restraints were also used as well as restraints on 
anisotropic displacement parameters (RIGU AND SIMU).
A solvent molecule was modelled as a disordered methanol molecule with 
two components.
 SADI restraints were used on C-O distances and RIGU and SIMU restraints were 
used on displacement parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P4-F20 = P4-F21 = P4-F19 = P4-F22 = P4-F24 = P4-F23
 1.6 with sigma of 0.02
 Cl1-O2 = Cl1-O4 = Cl1-O1 = Cl1-O3
 1.5 with sigma of 0.02
 F24-F20
 2.24 with sigma of 0.04
 O2-O3
 2.45 with sigma of 0.04
 F21-F23
 2.24 with sigma of 0.04
 F21-F19
 2.24 with sigma of 0.04
 F19-F20
 2.24 with sigma of 0.04
 F24-F23
 2.24 with sigma of 0.04
 O2-O3 = O2-O4 = O3-O4 = O1-O2 = O1-O3 = O1-O4
 2.45 with sigma of 0.04
 F22-F23
 2.24 with sigma of 0.04
 F22-F21
 2.24 with sigma of 0.04
 F21-F20
 2.24 with sigma of 0.04
 F20-F22
 2.24 with sigma of 0.04
 F23-F19
 2.24 with sigma of 0.04
 F24-F19
 2.24 with sigma of 0.04
 F24-F22
 2.24 with sigma of 0.04
 O2-O4
 2.45 with sigma of 0.04
 O4-O3
 2.45 with sigma of 0.04
 P4-F23 \\sim P4-F22 \\sim P4-F20 \\sim P4-F19 \\sim P4-F24 \\sim P4-F21
 with sigma of 0.02
 O36-C37A \\sim O38-C37B
 with sigma of 0.02
 F23-F22 \\sim F23-F19 \\sim F23-F24 \\sim F23-F21 \\sim F20-F22 \\sim F20-F19
\\sim F20-F24 \\sim F20-F21
 with sigma of 0.04
 F23-F20 \\sim F22-F19 \\sim F21-F24
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
O36 \\sim C37A \\sim O38 \\sim C37B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim P4 \\sim F19 \\sim F20 \\sim F21
\\sim F22 \\sim F23 \\sim F24: within 1A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1A
4. Rigid body (RIGU) restrains
 O38, C37B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P4, F19, F20, F21, F22, F23, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O36, C37A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P4)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O38)=Sof(H38)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(2)
 Sof(O36)=Sof(H36)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C9B(H9B), C10B(H10B), C11B(H11B), C13B(H13B), C14B(H14B),
 C15B(H15B), C16B(H16B), C21B(H21B), C22B(H22B), C23B(H23B), C25B(H25B),
 C26B(H26B), C27B(H27B), C28B(H28B), C33B(H33B), C34B(H34B), C35B(H35B)
6.b Tetrahedral OH refined with riding coordinates:
 O38(H38)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C7B(H7BA,H7BB,
 H7BC), C18B(H18D,H18E,H18F), C30B(H30D,H30E,H30F), C37A(H37A,H37B,H37C),
 C37B(H37D,H37E,H37F)
6.d Idealised tetrahedral OH refined as rotating group:
 O36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72629(4) 0.54490(4) 0.20703(4) 0.0404(2) Uani 1 1 d . . . . .
N1 N 0.6240(2) 0.5360(2) 0.1693(3) 0.0483(11) Uani 1 1 d . . . . .
N2 N 0.7012(2) 0.4732(2) 0.2664(3) 0.0504(11) Uani 1 1 d . . . . .
N3 N 0.82818(19) 0.54187(18) 0.2455(2) 0.0399(10) Uani 1 1 d . . . . .
N4 N 0.7599(2) 0.48474(19) 0.1396(2) 0.0435(10) Uani 1 1 d . . . . .
N5 N 0.7042(2) 0.6089(2) 0.2743(2) 0.0461(11) Uani 1 1 d . . . . .
N6 N 0.7385(2) 0.6200(2) 0.1508(2) 0.0447(10) Uani 1 1 d . . . . .
N7 N 0.5207(2) 0.4894(2) 0.1768(3) 0.0664(15) Uani 1 1 d . . . . .
N8 N 0.7263(3) 0.3935(3) 0.3532(3) 0.0728(16) Uani 1 1 d . . . . .
N9 N 0.9289(2) 0.4879(2) 0.2559(3) 0.0501(11) Uani 1 1 d . . . . .
N10 N 0.7469(3) 0.4198(2) 0.0372(2) 0.0552(12) Uani 1 1 d . . . . .
N11 N 0.6814(2) 0.7083(2) 0.2955(3) 0.0542(12) Uani 1 1 d . . . . .
N12 N 0.7678(3) 0.6732(2) 0.0488(3) 0.0610(13) Uani 1 1 d . . . . .
C1 C 0.5724(3) 0.5611(3) 0.1177(3) 0.0501(14) Uani 1 1 d . . . . .
C2 C 0.5760(3) 0.6068(3) 0.0671(3) 0.0603(16) Uani 1 1 d . . . . .
H2 H 0.619446 0.627181 0.062880 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5144(3) 0.6220(3) 0.0229(4) 0.0707(19) Uani 1 1 d . . . . .
H3 H 0.515447 0.653017 -0.012492 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4508(3) 0.5920(3) 0.0300(4) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.409029 0.604480 0.000032 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4457(3) 0.5465(3) 0.0770(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.402270 0.525555 0.079891 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5086(3) 0.5315(3) 0.1220(4) 0.0629(17) Uani 1 1 d . . . . .
C7 C 0.4670(3) 0.4466(4) 0.1989(5) 0.093(3) Uani 1 1 d . . . . .
H7A H 0.483516 0.403575 0.196525 0.139 Uiso 1 1 calc R U . . .
H7B H 0.422135 0.451620 0.167274 0.139 Uiso 1 1 calc R U . . .
H7C H 0.459718 0.456252 0.247636 0.139 Uiso 1 1 calc R U . . .
C8 C 0.6312(3) 0.4584(3) 0.2591(4) 0.0608(16) Uani 1 1 d . . . . .
C9 C 0.6075(4) 0.4137(4) 0.3027(4) 0.087(2) Uani 1 1 d . . . . .
H9 H 0.558362 0.404958 0.300845 0.105 Uiso 1 1 calc R U . . .
C10 C 0.6576(4) 0.3824(4) 0.3490(4) 0.090(2) Uani 1 1 d . . . . .
H10 H 0.642049 0.351609 0.379118 0.108 Uiso 1 1 calc R U . . .
C11 C 0.7456(3) 0.4383(3) 0.3122(3) 0.0560(15) Uani 1 1 d . . . . .
H11 H 0.794888 0.446668 0.315263 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8749(2) 0.5677(2) 0.3006(3) 0.0410(12) Uani 1 1 d . . . . .
C13 C 0.8686(3) 0.6190(2) 0.3446(3) 0.0463(13) Uani 1 1 d . . . . .
H13 H 0.826138 0.642718 0.340555 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9264(3) 0.6338(3) 0.3939(3) 0.0553(14) Uani 1 1 d . . . . .
H14 H 0.923918 0.668551 0.424263 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9891(3) 0.5980(3) 0.3999(3) 0.0612(16) Uani 1 1 d . . . . .
H15 H 1.027836 0.609144 0.434568 0.073 Uiso 1 1 calc R U . . .
C16 C 0.9959(3) 0.5480(3) 0.3575(3) 0.0556(15) Uani 1 1 d . . . . .
H16 H 1.038041 0.523843 0.362299 0.067 Uiso 1 1 calc R U . . .
C17 C 0.9380(3) 0.5339(2) 0.3066(3) 0.0438(12) Uani 1 1 d . . . . .
C18 C 0.9801(3) 0.4390(3) 0.2477(4) 0.0717(19) Uani 1 1 d . . . . .
H18A H 0.955728 0.398789 0.242350 0.108 Uiso 1 1 calc R U . . .
H18B H 1.016276 0.437991 0.289660 0.108 Uiso 1 1 calc R U . . .
H18C H 1.002738 0.447387 0.205566 0.108 Uiso 1 1 calc R U . . .
C19 C 0.8624(3) 0.4952(2) 0.2199(3) 0.0431(12) Uani 1 1 d . . . . .
C20 C 0.8269(3) 0.4629(2) 0.1582(3) 0.0470(13) Uani 1 1 d . . . . .
C21 C 0.8547(3) 0.4183(3) 0.1180(3) 0.0536(14) Uani 1 1 d . . . . .
H21 H 0.901223 0.402373 0.130849 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8114(4) 0.3977(3) 0.0578(3) 0.0605(16) Uani 1 1 d . . . . .
H22 H 0.828966 0.366188 0.030030 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7229(3) 0.4621(3) 0.0792(3) 0.0521(14) Uani 1 1 d . . . . .
H23 H 0.676192 0.477481 0.065735 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6896(3) 0.6134(3) 0.3440(3) 0.0510(14) Uani 1 1 d . . . . .
C25 C 0.6906(3) 0.5697(3) 0.3971(3) 0.0566(15) Uani 1 1 d . . . . .
H25 H 0.701430 0.527340 0.389382 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6752(3) 0.5901(4) 0.4624(4) 0.0723(19) Uani 1 1 d . . . . .
H26 H 0.676508 0.561625 0.500706 0.087 Uiso 1 1 calc R U . . .
C27 C 0.6576(3) 0.6524(4) 0.4720(4) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.645494 0.664814 0.516635 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6571(3) 0.6959(4) 0.4206(4) 0.0699(18) Uani 1 1 d . . . . .
H28 H 0.645254 0.738065 0.428384 0.084 Uiso 1 1 calc R U . . .
C29 C 0.6746(3) 0.6764(3) 0.3566(3) 0.0536(14) Uani 1 1 d . . . . .
C30 C 0.6683(4) 0.7758(3) 0.2856(4) 0.0715(19) Uani 1 1 d . . . . .
H30A H 0.713654 0.797778 0.288740 0.107 Uiso 1 1 calc R U . . .
H30B H 0.641756 0.791076 0.322609 0.107 Uiso 1 1 calc R U . . .
H30C H 0.640654 0.783127 0.238992 0.107 Uiso 1 1 calc R U . . .
C31 C 0.7010(3) 0.6666(2) 0.2485(3) 0.0458(13) Uani 1 1 d . . . . .
C32 C 0.7235(2) 0.6754(2) 0.1797(3) 0.0436(12) Uani 1 1 d . . . . .
C33 C 0.7312(3) 0.7303(3) 0.1438(3) 0.0540(14) Uani 1 1 d . . . . .
H33 H 0.721144 0.769231 0.163835 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7537(3) 0.7272(3) 0.0784(4) 0.0606(16) Uani 1 1 d . . . . .
H34 H 0.759382 0.764741 0.053494 0.073 Uiso 1 1 calc R U . . .
C35 C 0.7597(3) 0.6224(3) 0.0865(3) 0.0500(13) Uani 1 1 d . . . . .
H35 H 0.769993 0.583819 0.065943 0.060 Uiso 1 1 calc R U . . .
C39 C 0.5905(3) 0.4943(3) 0.2032(4) 0.0572(15) Uani 1 1 d . . . . .
Fe1B Fe 0.77639(4) 0.40850(4) 0.75885(5) 0.0469(2) Uani 1 1 d . . . . .
N1B N 0.6735(2) 0.4072(2) 0.7348(2) 0.0499(11) Uani 1 1 d . . . . .
N2B N 0.7913(2) 0.3361(2) 0.6954(3) 0.0534(12) Uani 1 1 d . . . . .
N3B N 0.8804(2) 0.3971(2) 0.7861(3) 0.0513(11) Uani 1 1 d . . . . .
N4B N 0.7515(2) 0.3499(2) 0.8336(3) 0.0523(11) Uani 1 1 d . . . . .
N5B N 0.7961(2) 0.4722(2) 0.6889(2) 0.0455(10) Uani 1 1 d . . . . .
N6B N 0.7716(2) 0.4853(2) 0.8167(3) 0.0522(12) Uani 1 1 d . . . . .
N7B N 0.5686(2) 0.3658(2) 0.7498(3) 0.0580(13) Uani 1 1 d . . . . .
N8B N 0.7574(3) 0.2640(3) 0.6014(3) 0.0763(16) Uani 1 1 d . . . . .
N9B N 0.9742(2) 0.3366(2) 0.7803(3) 0.0582(13) Uani 1 1 d . . . . .
N10B N 0.7781(3) 0.2870(2) 0.9369(3) 0.0608(13) Uani 1 1 d . . . . .
N11B N 0.8307(2) 0.5701(2) 0.6697(3) 0.0510(11) Uani 1 1 d . . . . .
N12B N 0.7573(3) 0.5395(2) 0.9239(3) 0.0728(16) Uani 1 1 d . . . . .
C1B C 0.6212(3) 0.4342(3) 0.6859(3) 0.0542(14) Uani 1 1 d . . . . .
C2B C 0.6252(3) 0.4810(3) 0.6359(3) 0.0641(17) Uani 1 1 d . . . . .
H2B H 0.669106 0.499767 0.629901 0.077 Uiso 1 1 calc R U . . .
C3B C 0.5634(3) 0.4987(4) 0.5962(4) 0.077(2) Uani 1 1 d . . . . .
H3B H 0.564751 0.529789 0.560994 0.093 Uiso 1 1 calc R U . . .
C4B C 0.4988(3) 0.4729(4) 0.6052(4) 0.079(2) Uani 1 1 d . . . . .
H4B H 0.457120 0.487326 0.576611 0.094 Uiso 1 1 calc R U . . .
C5B C 0.4932(3) 0.4277(4) 0.6534(4) 0.076(2) Uani 1 1 d . . . . .
H5B H 0.448883 0.409393 0.658807 0.091 Uiso 1 1 calc R U . . .
C6B C 0.5558(3) 0.4094(3) 0.6945(3) 0.0542(14) Uani 1 1 d . . . . .
C7B C 0.5148(3) 0.3269(3) 0.7758(4) 0.0726(19) Uani 1 1 d . . . . .
H7BA H 0.513400 0.336041 0.825946 0.109 Uiso 1 1 calc R U . . .
H7BB H 0.526589 0.282973 0.770383 0.109 Uiso 1 1 calc R U . . .
H7BC H 0.468327 0.335721 0.748490 0.109 Uiso 1 1 calc R U . . .
C8B C 0.8599(3) 0.3172(3) 0.6975(3) 0.0554(15) Uani 1 1 d . . . . .
C9B C 0.8790(4) 0.2750(3) 0.6498(4) 0.0683(18) Uani 1 1 d . . . . .
H9B H 0.927188 0.263668 0.649639 0.082 Uiso 1 1 calc R U . . .
C10B C 0.8258(4) 0.2499(3) 0.6022(4) 0.078(2) Uani 1 1 d . . . . .
H10B H 0.838251 0.221038 0.568249 0.093 Uiso 1 1 calc R U . . .
C11B C 0.7440(3) 0.3074(3) 0.6481(3) 0.0604(16) Uani 1 1 d . . . . .
H11B H 0.695773 0.318883 0.647426 0.072 Uiso 1 1 calc R U . . .
C12B C 0.9359(3) 0.4189(3) 0.8344(3) 0.0596(15) Uani 1 1 d . . . . .
C13B C 0.9430(4) 0.4709(3) 0.8782(4) 0.077(2) Uani 1 1 d . . . . .
H13B H 0.904361 0.498499 0.880276 0.093 Uiso 1 1 calc R U . . .
C14B C 1.0073(4) 0.4811(4) 0.9182(4) 0.087(2) Uani 1 1 d . . . . .
H14B H 1.013896 0.517516 0.946635 0.104 Uiso 1 1 calc R U . . .
C15B C 1.0631(4) 0.4397(4) 0.9185(5) 0.088(2) Uani 1 1 d . . . . .
H15B H 1.106139 0.447215 0.949086 0.106 Uiso 1 1 calc R U . . .
C16B C 1.0578(4) 0.3889(4) 0.8763(4) 0.079(2) Uani 1 1 d . . . . .
H16B H 1.095926 0.360320 0.876821 0.095 Uiso 1 1 calc R U . . .
C17B C 0.9953(3) 0.3807(3) 0.8329(4) 0.0622(16) Uani 1 1 d . . . . .
C18B C 1.0199(4) 0.2853(3) 0.7633(4) 0.084(2) Uani 1 1 d . . . . .
H18D H 1.060003 0.280866 0.801249 0.126 Uiso 1 1 calc R U . . .
H18E H 1.037717 0.294197 0.718525 0.126 Uiso 1 1 calc R U . . .
H18F H 0.992549 0.246524 0.758678 0.126 Uiso 1 1 calc R U . . .
C19B C 0.9072(3) 0.3488(3) 0.7541(3) 0.0509(14) Uani 1 1 d . . . . .
C20B C 0.6824(3) 0.3345(2) 0.8296(3) 0.0499(13) Uani 1 1 d . . . . .
C21B C 0.6587(3) 0.2967(3) 0.8799(3) 0.0596(16) Uani 1 1 d . . . . .
H21B H 0.609960 0.286310 0.878165 0.072 Uiso 1 1 calc R U . . .
C22B C 0.7102(4) 0.2744(3) 0.9335(3) 0.0648(17) Uani 1 1 d . . . . .
H22B H 0.695296 0.248934 0.969397 0.078 Uiso 1 1 calc R U . . .
C23B C 0.7957(3) 0.3240(3) 0.8860(3) 0.0558(14) Uani 1 1 d . . . . .
H23B H 0.844710 0.332735 0.887084 0.067 Uiso 1 1 calc R U . . .
C24B C 0.8129(3) 0.4759(3) 0.6203(3) 0.0469(13) Uani 1 1 d . . . . .
C25B C 0.8122(3) 0.4316(3) 0.5668(3) 0.0563(15) Uani 1 1 d . . . . .
H25B H 0.796389 0.390349 0.573471 0.068 Uiso 1 1 calc R U . . .
C26B C 0.8348(3) 0.4486(3) 0.5048(3) 0.0664(17) Uani 1 1 d . . . . .
H26B H 0.834888 0.418837 0.468071 0.080 Uiso 1 1 calc R U . . .
C27B C 0.8579(3) 0.5100(3) 0.4944(4) 0.0668(18) Uani 1 1 d . . . . .
H27B H 0.873885 0.520289 0.450785 0.080 Uiso 1 1 calc R U . . .
C28B C 0.8581(3) 0.5549(3) 0.5450(3) 0.0611(16) Uani 1 1 d . . . . .
H28B H 0.873211 0.596142 0.537425 0.073 Uiso 1 1 calc R U . . .
C29B C 0.8350(3) 0.5373(3) 0.6086(3) 0.0497(13) Uani 1 1 d . . . . .
C30B C 0.8485(3) 0.6359(3) 0.6805(4) 0.0670(18) Uani 1 1 d . . . . .
H30D H 0.878210 0.641277 0.726424 0.100 Uiso 1 1 calc R U . . .
H30E H 0.804798 0.660153 0.679771 0.100 Uiso 1 1 calc R U . . .
H30F H 0.874316 0.650383 0.642648 0.100 Uiso 1 1 calc R U . . .
C31B C 0.8061(3) 0.5296(3) 0.7155(3) 0.0470(13) Uani 1 1 d . . . . .
C32B C 0.7908(3) 0.5391(3) 0.7873(3) 0.0520(14) Uani 1 1 d . . . . .
C33B C 0.7942(3) 0.5933(3) 0.8254(4) 0.0642(17) Uani 1 1 d . . . . .
H33B H 0.808629 0.630982 0.805675 0.077 Uiso 1 1 calc R U . . .
C34B C 0.7762(4) 0.5921(3) 0.8930(4) 0.074(2) Uani 1 1 d . . . . .
H34B H 0.777093 0.629982 0.918808 0.089 Uiso 1 1 calc R U . . .
C35B C 0.7551(3) 0.4887(3) 0.8834(4) 0.0625(16) Uani 1 1 d . . . . .
H35B H 0.740398 0.451204 0.903328 0.075 Uiso 1 1 calc R U . . .
C39B C 0.6394(3) 0.3673(2) 0.7721(3) 0.0485(13) Uani 1 1 d . . . . .
Cl1 Cl 0.6361(4) 0.3037(3) 0.1485(3) 0.0611(15) Uani 0.562(8) 1 d D U P A -1
O1 O 0.6653(6) 0.2679(5) 0.0968(6) 0.100(4) Uani 0.562(8) 1 d D U P A -1
O2 O 0.6676(10) 0.3658(5) 0.1532(7) 0.121(7) Uani 0.562(8) 1 d D U P A -1
O3 O 0.6579(6) 0.2717(5) 0.2177(5) 0.071(3) Uani 0.562(8) 1 d D U P A -1
O4 O 0.5594(6) 0.3070(8) 0.1366(9) 0.116(6) Uani 0.562(8) 1 d D U P A -1
P1 P 0.95788(9) 0.31250(8) 0.40510(9) 0.0636(4) Uani 1 1 d . . . . .
F1 F 0.9268(2) 0.24765(17) 0.3778(2) 0.0786(11) Uani 1 1 d . . . . .
F2 F 0.9205(3) 0.3074(2) 0.4721(2) 0.1092(15) Uani 1 1 d . . . . .
F3 F 0.9897(2) 0.3786(2) 0.4288(3) 0.1052(15) Uani 1 1 d . . . . .
F4 F 0.9971(2) 0.3154(2) 0.3366(2) 0.0921(13) Uani 1 1 d . . . . .
F5 F 0.8912(2) 0.34683(18) 0.3622(2) 0.0892(13) Uani 1 1 d . . . . .
F6 F 1.0275(2) 0.2800(3) 0.4442(3) 0.1131(16) Uani 1 1 d . . . . .
P2 P 0.46556(11) 0.80065(10) 0.38770(13) 0.0826(6) Uani 1 1 d . . . . .
F7 F 0.5162(3) 0.8032(3) 0.3297(3) 0.138(2) Uani 1 1 d . . . . .
F8 F 0.4017(3) 0.7816(3) 0.3289(3) 0.1308(19) Uani 1 1 d . . . . .
F9 F 0.4500(3) 0.8719(2) 0.3752(3) 0.1235(18) Uani 1 1 d . . . . .
F10 F 0.4162(3) 0.8004(3) 0.4453(3) 0.135(2) Uani 1 1 d . . . . .
F11 F 0.5307(3) 0.8188(3) 0.4431(4) 0.145(2) Uani 1 1 d . . . . .
F12 F 0.4825(3) 0.7291(2) 0.3963(4) 0.135(2) Uani 1 1 d . . . . .
P3B P 0.35789(14) 0.33335(11) 0.30475(12) 0.0899(7) Uani 1 1 d . . . . .
F13B F 0.3920(3) 0.2787(3) 0.3404(4) 0.139(2) Uani 1 1 d . . . . .
F14B F 0.4341(5) 0.3693(4) 0.3437(5) 0.217(4) Uani 1 1 d . . . . .
F15B F 0.3217(3) 0.3635(3) 0.3569(3) 0.138(2) Uani 1 1 d . . . . .
F16B F 0.3426(4) 0.4005(4) 0.2675(5) 0.205(3) Uani 1 1 d . . . . .
F17B F 0.2950(3) 0.2979(3) 0.2670(3) 0.140(2) Uani 1 1 d . . . . .
F18B F 0.3992(5) 0.3334(4) 0.2425(4) 0.200(4) Uani 1 1 d . . . . .
P4 P 0.6261(6) 0.3159(4) 0.1534(5) 0.073(3) Uani 0.438(8) 1 d D U P A -2
F19 F 0.6606(7) 0.3110(6) 0.0835(6) 0.123(5) Uani 0.438(8) 1 d D U P A -2
F20 F 0.5905(6) 0.3795(4) 0.1273(5) 0.089(3) Uani 0.438(8) 1 d D . P A -2
F21 F 0.6928(5) 0.3526(5) 0.1904(8) 0.089(4) Uani 0.438(8) 1 d D U P A -2
F22 F 0.5894(5) 0.3210(4) 0.2224(5) 0.094(3) Uani 0.438(8) 1 d D . P A -2
F23 F 0.6617(7) 0.2531(4) 0.1825(7) 0.095(4) Uani 0.438(8) 1 d D U P A -2
F24 F 0.5609(7) 0.2786(6) 0.1155(9) 0.088(4) Uani 0.438(8) 1 d D U P A -2
O36 O 0.6179(12) 0.3127(12) 0.4820(15) 0.166(10) Uani 0.54(3) 1 d D U P B 1
H36 H 0.623565 0.290028 0.518244 0.248 Uiso 0.54(3) 1 calc R U P B 1
C37A C 0.5676(15) 0.3568(13) 0.4888(14) 0.146(11) Uani 0.54(3) 1 d D U P B 1
H37A H 0.582552 0.396760 0.471136 0.218 Uiso 0.54(3) 1 calc R U P B 1
H37B H 0.561768 0.360966 0.538899 0.218 Uiso 0.54(3) 1 calc R U P B 1
H37C H 0.522377 0.344274 0.461434 0.218 Uiso 0.54(3) 1 calc R U P B 1
O38 O 0.591(2) 0.275(2) 0.440(2) 0.229(16) Uani 0.46(3) 1 d D U P B 2
H38 H 0.582090 0.237443 0.445591 0.343 Uiso 0.46(3) 1 calc R U P B 2
C37B C 0.5323(18) 0.309(3) 0.445(3) 0.222(17) Uani 0.46(3) 1 d D U P B 2
H37D H 0.519992 0.333358 0.401017 0.333 Uiso 0.46(3) 1 calc R U P B 2
H37E H 0.541269 0.337464 0.485139 0.333 Uiso 0.46(3) 1 calc R U P B 2
H37F H 0.492921 0.281314 0.450943 0.333 Uiso 0.46(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.989(4) . ?
Fe1 N2 2.009(5) . ?
Fe1 N3 1.977(4) . ?
Fe1 N4 1.991(4) . ?
Fe1 N5 1.966(5) . ?
Fe1 N6 1.970(4) . ?
N1 C1 1.397(7) . ?
N1 C39 1.322(7) . ?
N2 C8 1.358(7) . ?
N2 C11 1.355(7) . ?
N3 C12 1.393(6) . ?
N3 C19 1.326(6) . ?
N4 C20 1.359(6) . ?
N4 C23 1.353(7) . ?
N5 C24 1.398(7) . ?
N5 C31 1.333(7) . ?
N6 C32 1.361(6) . ?
N6 C35 1.344(7) . ?
N7 C6 1.377(8) . ?
N7 C7 1.480(8) . ?
N7 C39 1.358(7) . ?
N8 C10 1.321(8) . ?
N8 C11 1.324(7) . ?
N9 C17 1.376(7) . ?
N9 C18 1.457(7) . ?
N9 C19 1.361(6) . ?
N10 C22 1.326(8) . ?
N10 C23 1.334(7) . ?
N11 C29 1.375(8) . ?
N11 C30 1.478(7) . ?
N11 C31 1.357(7) . ?
N12 C34 1.335(8) . ?
N12 C35 1.327(7) . ?
C1 C2 1.385(8) . ?
C1 C6 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.340(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(9) . ?
C8 C39 1.449(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.400(7) . ?
C12 C17 1.395(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.449(7) . ?
C20 C21 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.380(8) . ?
C24 C29 1.412(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.354(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.448(8) . ?
C32 C33 1.381(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
Fe1B N1B 1.950(4) . ?
Fe1B N2B 2.015(5) . ?
Fe1B N3B 1.991(5) . ?
Fe1B N4B 2.008(5) . ?
Fe1B N5B 1.983(5) . ?
Fe1B N6B 1.995(5) . ?
N1B C1B 1.390(7) . ?
N1B C39B 1.339(7) . ?
N2B C8B 1.362(7) . ?
N2B C11B 1.334(7) . ?
N3B C12B 1.383(7) . ?
N3B C19B 1.341(7) . ?
N4B C20B 1.349(7) . ?
N4B C23B 1.334(7) . ?
N5B C24B 1.391(7) . ?
N5B C31B 1.337(7) . ?
N6B C32B 1.357(7) . ?
N6B C35B 1.354(8) . ?
N7B C6B 1.406(7) . ?
N7B C7B 1.461(7) . ?
N7B C39B 1.356(7) . ?
N8B C10B 1.336(9) . ?
N8B C11B 1.337(8) . ?
N9B C17B 1.397(8) . ?
N9B C18B 1.470(8) . ?
N9B C19B 1.329(7) . ?
N10B C22B 1.315(8) . ?
N10B C23B 1.333(7) . ?
N11B C29B 1.372(7) . ?
N11B C30B 1.463(7) . ?
N11B C31B 1.362(7) . ?
N12B C34B 1.348(8) . ?
N12B C35B 1.334(8) . ?
C1B C2B 1.396(8) . ?
C1B C6B 1.386(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.360(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.382(9) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.352(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.387(8) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.370(8) . ?
C8B C19B 1.471(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.372(9) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.391(9) . ?
C12B C17B 1.401(8) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.366(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.386(11) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.352(11) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.363(9) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C20B C21B 1.380(8) . ?
C20B C39B 1.456(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.398(9) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.394(8) . ?
C24B C29B 1.412(8) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.363(8) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.414(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.364(9) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.399(8) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.454(8) . ?
C32B C33B 1.370(8) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.379(9) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
Cl1 O1 1.424(10) . ?
Cl1 O2 1.461(10) . ?
Cl1 O3 1.494(9) . ?
Cl1 O4 1.447(11) . ?
P1 F1 1.574(4) . ?
P1 F2 1.551(5) . ?
P1 F3 1.585(5) . ?
P1 F4 1.595(4) . ?
P1 F5 1.591(4) . ?
P1 F6 1.589(5) . ?
P2 F7 1.566(5) . ?
P2 F8 1.587(6) . ?
P2 F9 1.573(5) . ?
P2 F10 1.542(5) . ?
P2 F11 1.561(6) . ?
P2 F12 1.575(5) . ?
P3B F13B 1.463(6) . ?
P3B F14B 1.719(9) . ?
P3B F15B 1.441(5) . ?
P3B F16B 1.617(9) . ?
P3B F17B 1.513(6) . ?
P3B F18B 1.512(8) . ?
P4 F19 1.570(10) . ?
P4 F20 1.575(10) . ?
P4 F21 1.576(10) . ?
P4 F22 1.579(10) . ?
P4 F23 1.576(10) . ?
P4 F24 1.567(10) . ?
O36 H36 0.8400 . ?
O36 C37A 1.368(17) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
O38 H38 0.8400 . ?
O38 C37B 1.35(2) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N2 80.31(18) . . ?
N1 Fe1 N4 95.27(18) . . ?
N3 Fe1 N1 172.60(18) . . ?
N3 Fe1 N2 93.71(18) . . ?
N3 Fe1 N4 80.23(17) . . ?
N4 Fe1 N2 89.37(18) . . ?
N5 Fe1 N1 90.85(18) . . ?
N5 Fe1 N2 94.54(19) . . ?
N5 Fe1 N3 93.98(17) . . ?
N5 Fe1 N4 173.22(17) . . ?
N5 Fe1 N6 80.48(19) . . ?
N6 Fe1 N1 93.79(18) . . ?
N6 Fe1 N2 172.28(18) . . ?
N6 Fe1 N3 92.54(17) . . ?
N6 Fe1 N4 96.17(18) . . ?
C1 N1 Fe1 140.7(4) . . ?
C39 N1 Fe1 113.8(4) . . ?
C39 N1 C1 105.4(4) . . ?
C8 N2 Fe1 115.4(4) . . ?
C11 N2 Fe1 127.7(4) . . ?
C11 N2 C8 116.8(5) . . ?
C12 N3 Fe1 139.1(3) . . ?
C19 N3 Fe1 113.3(3) . . ?
C19 N3 C12 106.5(4) . . ?
C20 N4 Fe1 115.5(3) . . ?
C23 N4 Fe1 127.3(4) . . ?
C23 N4 C20 117.1(5) . . ?
C24 N5 Fe1 139.3(4) . . ?
C31 N5 Fe1 114.3(4) . . ?
C31 N5 C24 106.3(5) . . ?
C32 N6 Fe1 116.7(4) . . ?
C35 N6 Fe1 127.0(4) . . ?
C35 N6 C32 116.2(5) . . ?
C6 N7 C7 125.2(5) . . ?
C39 N7 C6 106.3(5) . . ?
C39 N7 C7 128.5(6) . . ?
C10 N8 C11 116.7(6) . . ?
C17 N9 C18 124.9(5) . . ?
C19 N9 C17 106.7(4) . . ?
C19 N9 C18 128.2(5) . . ?
C22 N10 C23 116.5(5) . . ?
C29 N11 C30 124.2(5) . . ?
C31 N11 C29 107.3(5) . . ?
C31 N11 C30 128.5(5) . . ?
C35 N12 C34 116.1(5) . . ?
C2 C1 N1 131.7(5) . . ?
C6 C1 N1 108.5(5) . . ?
C6 C1 C2 119.8(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.2(6) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.1(6) . . ?
C6 C5 H5 122.0 . . ?
N7 C6 C1 107.0(5) . . ?
N7 C6 C5 130.5(6) . . ?
C1 C6 C5 122.4(6) . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 119.9(6) . . ?
N2 C8 C39 111.6(5) . . ?
C9 C8 C39 128.6(6) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(6) . . ?
C10 C9 H9 121.1 . . ?
N8 C10 C9 122.7(6) . . ?
N8 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 H11 117.1 . . ?
N8 C11 N2 125.7(5) . . ?
N8 C11 H11 117.1 . . ?
N3 C12 C13 131.7(4) . . ?
N3 C12 C17 107.8(4) . . ?
C17 C12 C13 120.5(5) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.5(5) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(6) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 121.5 . . ?
C15 C16 C17 116.9(5) . . ?
C17 C16 H16 121.5 . . ?
N9 C17 C12 107.1(4) . . ?
N9 C17 C16 130.8(5) . . ?
C16 C17 C12 122.0(5) . . ?
N9 C18 H18A 109.5 . . ?
N9 C18 H18B 109.5 . . ?
N9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 N9 111.9(5) . . ?
N3 C19 C20 117.6(4) . . ?
N9 C19 C20 130.4(5) . . ?
N4 C20 C19 111.1(5) . . ?
N4 C20 C21 120.9(5) . . ?
C21 C20 C19 127.8(5) . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.9(5) . . ?
C22 C21 H21 121.6 . . ?
N10 C22 C21 123.4(6) . . ?
N10 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N4 C23 H23 117.4 . . ?
N10 C23 N4 125.1(5) . . ?
N10 C23 H23 117.4 . . ?
N5 C24 C29 107.6(5) . . ?
C25 C24 N5 131.7(5) . . ?
C25 C24 C29 120.7(6) . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.4(6) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(7) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(7) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 121.5 . . ?
C27 C28 C29 117.0(7) . . ?
C29 C28 H28 121.5 . . ?
N11 C29 C24 106.7(5) . . ?
C28 C29 N11 131.6(6) . . ?
C28 C29 C24 121.6(6) . . ?
N11 C30 H30A 109.5 . . ?
N11 C30 H30B 109.5 . . ?
N11 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 N11 111.9(5) . . ?
N5 C31 C32 117.0(5) . . ?
N11 C31 C32 130.9(5) . . ?
N6 C32 C31 110.9(5) . . ?
N6 C32 C33 120.3(5) . . ?
C33 C32 C31 128.7(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(5) . . ?
C34 C33 H33 120.8 . . ?
N12 C34 C33 122.1(5) . . ?
N12 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
N6 C35 H35 116.6 . . ?
N12 C35 N6 126.8(5) . . ?
N12 C35 H35 116.6 . . ?
N1 C39 N7 112.7(5) . . ?
N1 C39 C8 118.4(5) . . ?
N7 C39 C8 128.8(5) . . ?
N1B Fe1B N2B 94.02(19) . . ?
N1B Fe1B N3B 171.94(19) . . ?
N1B Fe1B N4B 80.12(19) . . ?
N1B Fe1B N5B 97.51(18) . . ?
N1B Fe1B N6B 91.10(19) . . ?
N3B Fe1B N2B 80.92(19) . . ?
N3B Fe1B N4B 93.58(19) . . ?
N3B Fe1B N6B 94.52(19) . . ?
N4B Fe1B N2B 90.53(19) . . ?
N5B Fe1B N2B 94.19(18) . . ?
N5B Fe1B N3B 89.16(18) . . ?
N5B Fe1B N4B 174.86(18) . . ?
N5B Fe1B N6B 80.09(19) . . ?
N6B Fe1B N2B 172.79(18) . . ?
N6B Fe1B N4B 95.35(19) . . ?
C1B N1B Fe1B 138.9(4) . . ?
C39B N1B Fe1B 115.5(4) . . ?
C39B N1B C1B 105.5(5) . . ?
C8B N2B Fe1B 115.3(4) . . ?
C11B N2B Fe1B 128.7(4) . . ?
C11B N2B C8B 115.8(5) . . ?
C12B N3B Fe1B 140.5(4) . . ?
C19B N3B Fe1B 113.9(4) . . ?
C19B N3B C12B 105.1(5) . . ?
C20B N4B Fe1B 116.1(4) . . ?
C23B N4B Fe1B 127.3(4) . . ?
C23B N4B C20B 116.6(5) . . ?
C24B N5B Fe1B 139.6(4) . . ?
C31B N5B Fe1B 114.4(4) . . ?
C31B N5B C24B 105.3(4) . . ?
C32B N6B Fe1B 116.2(4) . . ?
C35B N6B Fe1B 126.8(4) . . ?
C35B N6B C32B 117.0(5) . . ?
C6B N7B C7B 125.4(5) . . ?
C39B N7B C6B 106.2(5) . . ?
C39B N7B C7B 128.4(5) . . ?
C10B N8B C11B 115.4(6) . . ?
C17B N9B C18B 123.2(5) . . ?
C19B N9B C17B 107.5(5) . . ?
C19B N9B C18B 129.2(6) . . ?
C22B N10B C23B 115.6(6) . . ?
C29B N11B C30B 125.2(5) . . ?
C31B N11B C29B 106.4(5) . . ?
C31B N11B C30B 128.4(5) . . ?
C35B N12B C34B 115.0(6) . . ?
N1B C1B C2B 130.9(5) . . ?
C6B C1B N1B 109.4(5) . . ?
C6B C1B C2B 119.6(5) . . ?
C1B C2B H2B 121.4 . . ?
C3B C2B C1B 117.1(6) . . ?
C3B C2B H2B 121.4 . . ?
C2B C3B H3B 118.9 . . ?
C2B C3B C4B 122.3(6) . . ?
C4B C3B H3B 118.9 . . ?
C3B C4B H4B 119.0 . . ?
C5B C4B C3B 122.0(6) . . ?
C5B C4B H4B 119.0 . . ?
C4B C5B H5B 121.8 . . ?
C4B C5B C6B 116.3(6) . . ?
C6B C5B H5B 121.8 . . ?
C1B C6B N7B 106.3(5) . . ?
C1B C6B C5B 122.7(6) . . ?
C5B C6B N7B 131.1(5) . . ?
N7B C7B H7BA 109.5 . . ?
N7B C7B H7BB 109.5 . . ?
N7B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N2B C8B C9B 121.4(6) . . ?
N2B C8B C19B 111.8(5) . . ?
C9B C8B C19B 126.8(6) . . ?
C8B C9B H9B 121.3 . . ?
C8B C9B C10B 117.3(6) . . ?
C10B C9B H9B 121.3 . . ?
N8B C10B C9B 123.1(7) . . ?
N8B C10B H10B 118.5 . . ?
C9B C10B H10B 118.5 . . ?
N2B C11B N8B 126.8(6) . . ?
N2B C11B H11B 116.6 . . ?
N8B C11B H11B 116.6 . . ?
N3B C12B C13B 132.3(6) . . ?
N3B C12B C17B 109.3(6) . . ?
C13B C12B C17B 118.2(6) . . ?
C12B C13B H13B 121.1 . . ?
C14B C13B C12B 117.9(7) . . ?
C14B C13B H13B 121.1 . . ?
C13B C14B H14B 119.1 . . ?
C13B C14B C15B 121.8(8) . . ?
C15B C14B H14B 119.1 . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B C14B 121.5(7) . . ?
C16B C15B H15B 119.2 . . ?
C15B C16B H16B 121.6 . . ?
C15B C16B C17B 116.9(7) . . ?
C17B C16B H16B 121.6 . . ?
N9B C17B C12B 105.1(5) . . ?
C16B C17B N9B 131.5(6) . . ?
C16B C17B C12B 123.4(7) . . ?
N9B C18B H18D 109.5 . . ?
N9B C18B H18E 109.5 . . ?
N9B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N3B C19B C8B 117.2(5) . . ?
N9B C19B N3B 112.8(5) . . ?
N9B C19B C8B 130.0(5) . . ?
N4B C20B C21B 121.2(5) . . ?
N4B C20B C39B 111.3(5) . . ?
C21B C20B C39B 127.2(5) . . ?
C20B C21B H21B 121.8 . . ?
C20B C21B C22B 116.4(6) . . ?
C22B C21B H21B 121.8 . . ?
N10B C22B C21B 123.4(6) . . ?
N10B C22B H22B 118.3 . . ?
C21B C22B H22B 118.3 . . ?
N4B C23B H23B 116.6 . . ?
N10B C23B N4B 126.7(6) . . ?
N10B C23B H23B 116.6 . . ?
N5B C24B C25B 131.9(5) . . ?
N5B C24B C29B 108.3(5) . . ?
C25B C24B C29B 119.7(5) . . ?
C24B C25B H25B 120.7 . . ?
C26B C25B C24B 118.6(6) . . ?
C26B C25B H25B 120.7 . . ?
C25B C26B H26B 119.5 . . ?
C25B C26B C27B 121.1(7) . . ?
C27B C26B H26B 119.5 . . ?
C26B C27B H27B 119.0 . . ?
C28B C27B C26B 122.0(6) . . ?
C28B C27B H27B 119.0 . . ?
C27B C28B H28B 121.5 . . ?
C27B C28B C29B 116.9(6) . . ?
C29B C28B H28B 121.5 . . ?
N11B C29B C24B 106.9(5) . . ?
N11B C29B C28B 131.3(6) . . ?
C28B C29B C24B 121.7(6) . . ?
N11B C30B H30D 109.5 . . ?
N11B C30B H30E 109.5 . . ?
N11B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N5B C31B N11B 113.0(5) . . ?
N5B C31B C32B 116.8(5) . . ?
N11B C31B C32B 130.3(5) . . ?
N6B C32B C31B 111.7(5) . . ?
N6B C32B C33B 120.1(6) . . ?
C33B C32B C31B 128.2(5) . . ?
C32B C33B H33B 120.6 . . ?
C32B C33B C34B 118.7(6) . . ?
C34B C33B H33B 120.6 . . ?
N12B C34B C33B 122.7(6) . . ?
N12B C34B H34B 118.6 . . ?
C33B C34B H34B 118.6 . . ?
N6B C35B H35B 116.7 . . ?
N12B C35B N6B 126.5(6) . . ?
N12B C35B H35B 116.7 . . ?
N1B C39B N7B 112.6(5) . . ?
N1B C39B C20B 116.6(5) . . ?
N7B C39B C20B 130.8(5) . . ?
O1 Cl1 O2 109.8(8) . . ?
O1 Cl1 O3 105.9(8) . . ?
O1 Cl1 O4 113.7(10) . . ?
O2 Cl1 O3 107.7(8) . . ?
O4 Cl1 O2 111.2(11) . . ?
O4 Cl1 O3 108.0(8) . . ?
F1 P1 F3 177.2(3) . . ?
F1 P1 F4 87.8(2) . . ?
F1 P1 F5 90.3(2) . . ?
F1 P1 F6 90.9(3) . . ?
F2 P1 F1 90.9(3) . . ?
F2 P1 F3 91.7(3) . . ?
F2 P1 F4 178.1(3) . . ?
F2 P1 F5 91.8(3) . . ?
F2 P1 F6 91.8(3) . . ?
F3 P1 F4 89.6(3) . . ?
F3 P1 F5 88.6(2) . . ?
F3 P1 F6 90.1(3) . . ?
F5 P1 F4 89.6(2) . . ?
F6 P1 F4 86.9(3) . . ?
F6 P1 F5 176.2(3) . . ?
F7 P2 F8 89.8(4) . . ?
F7 P2 F9 88.9(3) . . ?
F7 P2 F12 88.3(3) . . ?
F9 P2 F8 92.0(3) . . ?
F9 P2 F12 177.0(4) . . ?
F10 P2 F7 178.1(3) . . ?
F10 P2 F8 91.1(3) . . ?
F10 P2 F9 89.4(3) . . ?
F10 P2 F11 91.4(4) . . ?
F10 P2 F12 93.4(3) . . ?
F11 P2 F7 87.7(4) . . ?
F11 P2 F8 177.5(4) . . ?
F11 P2 F9 88.5(4) . . ?
F11 P2 F12 92.4(4) . . ?
F12 P2 F8 87.0(3) . . ?
F13B P3B F14B 82.3(4) . . ?
F13B P3B F16B 164.1(4) . . ?
F13B P3B F17B 95.0(4) . . ?
F13B P3B F18B 96.9(5) . . ?
F15B P3B F13B 105.4(4) . . ?
F15B P3B F14B 87.5(4) . . ?
F15B P3B F16B 80.0(4) . . ?
F15B P3B F17B 97.6(3) . . ?
F15B P3B F18B 153.2(5) . . ?
F16B P3B F14B 83.0(4) . . ?
F17B P3B F14B 174.8(4) . . ?
F17B P3B F16B 99.2(4) . . ?
F18B P3B F14B 80.7(5) . . ?
F18B P3B F16B 74.7(5) . . ?
F18B P3B F17B 95.2(4) . . ?
F19 P4 F20 90.2(7) . . ?
F19 P4 F21 90.4(9) . . ?
F19 P4 F22 178.4(10) . . ?
F19 P4 F23 91.8(8) . . ?
F20 P4 F21 89.5(7) . . ?
F20 P4 F22 89.0(7) . . ?
F20 P4 F23 177.8(9) . . ?
F21 P4 F22 90.9(8) . . ?
F21 P4 F23 89.5(7) . . ?
F23 P4 F22 89.1(7) . . ?
F24 P4 F19 88.5(9) . . ?
F24 P4 F20 91.2(7) . . ?
F24 P4 F21 178.7(10) . . ?
F24 P4 F22 90.2(8) . . ?
F24 P4 F23 89.9(8) . . ?
C37A O36 H36 109.5 . . ?
O36 C37A H37A 109.5 . . ?
O36 C37A H37B 109.5 . . ?
O36 C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C37B O38 H38 109.5 . . ?
O38 C37B H37D 109.5 . . ?
O38 C37B H37E 109.5 . . ?
O38 C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 1.3(11) . . . . ?
Fe1 N1 C1 C6 -179.2(5) . . . . ?
Fe1 N1 C39 N7 179.6(4) . . . . ?
Fe1 N1 C39 C8 -3.5(7) . . . . ?
Fe1 N2 C8 C9 -173.7(6) . . . . ?
Fe1 N2 C8 C39 6.3(7) . . . . ?
Fe1 N2 C11 N8 176.2(5) . . . . ?
Fe1 N3 C12 C13 -15.9(9) . . . . ?
Fe1 N3 C12 C17 166.5(4) . . . . ?
Fe1 N3 C19 N9 -169.5(3) . . . . ?
Fe1 N3 C19 C20 13.5(6) . . . . ?
Fe1 N4 C20 C19 -7.4(5) . . . . ?
Fe1 N4 C20 C21 176.2(4) . . . . ?
Fe1 N4 C23 N10 -177.2(4) . . . . ?
Fe1 N5 C24 C25 5.9(9) . . . . ?
Fe1 N5 C24 C29 -176.9(4) . . . . ?
Fe1 N5 C31 N11 176.3(3) . . . . ?
Fe1 N5 C31 C32 -8.4(5) . . . . ?
Fe1 N6 C32 C31 0.1(5) . . . . ?
Fe1 N6 C32 C33 179.5(4) . . . . ?
Fe1 N6 C35 N12 180.0(4) . . . . ?
N1 C1 C2 C3 -179.6(6) . . . . ?
N1 C1 C6 N7 1.1(7) . . . . ?
N1 C1 C6 C5 179.7(6) . . . . ?
N2 C8 C9 C10 -4.7(11) . . . . ?
N2 C8 C39 N1 -1.8(8) . . . . ?
N2 C8 C39 N7 174.5(6) . . . . ?
N3 C12 C13 C14 -178.2(5) . . . . ?
N3 C12 C17 N9 -0.5(6) . . . . ?
N3 C12 C17 C16 -179.7(5) . . . . ?
N3 C19 C20 N4 -4.0(7) . . . . ?
N3 C19 C20 C21 172.0(5) . . . . ?
N4 C20 C21 C22 0.7(8) . . . . ?
N5 C24 C25 C26 178.0(5) . . . . ?
N5 C24 C29 N11 -0.9(6) . . . . ?
N5 C24 C29 C28 179.2(5) . . . . ?
N5 C31 C32 N6 5.5(6) . . . . ?
N5 C31 C32 C33 -173.9(5) . . . . ?
N6 C32 C33 C34 0.5(8) . . . . ?
N9 C19 C20 N4 179.6(5) . . . . ?
N9 C19 C20 C21 -4.3(10) . . . . ?
N11 C31 C32 N6 179.7(5) . . . . ?
N11 C31 C32 C33 0.3(9) . . . . ?
C1 N1 C39 N7 1.0(7) . . . . ?
C1 N1 C39 C8 177.9(5) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C1 C6 N7 -179.4(6) . . . . ?
C2 C1 C6 C5 -0.7(10) . . . . ?
C2 C3 C4 C5 -2.2(12) . . . . ?
C3 C4 C5 C6 2.4(11) . . . . ?
C4 C5 C6 N7 177.4(7) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C6 N7 C39 N1 -0.4(7) . . . . ?
C6 N7 C39 C8 -176.9(6) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
C7 N7 C6 C1 -178.6(6) . . . . ?
C7 N7 C6 C5 2.9(12) . . . . ?
C7 N7 C39 N1 177.6(7) . . . . ?
C7 N7 C39 C8 1.2(12) . . . . ?
C8 N2 C11 N8 -4.0(9) . . . . ?
C8 C9 C10 N8 0.1(13) . . . . ?
C9 C8 C39 N1 178.2(7) . . . . ?
C9 C8 C39 N7 -5.6(12) . . . . ?
C10 N8 C11 N2 -0.5(11) . . . . ?
C11 N2 C8 C9 6.4(9) . . . . ?
C11 N2 C8 C39 -173.6(5) . . . . ?
C11 N8 C10 C9 2.4(12) . . . . ?
C12 N3 C19 N9 1.1(6) . . . . ?
C12 N3 C19 C20 -175.9(4) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C12 C17 N9 -178.4(5) . . . . ?
C13 C12 C17 C16 2.4(8) . . . . ?
C13 C14 C15 C16 0.5(10) . . . . ?
C14 C15 C16 C17 0.9(9) . . . . ?
C15 C16 C17 N9 178.7(6) . . . . ?
C15 C16 C17 C12 -2.3(9) . . . . ?
C17 N9 C19 N3 -1.5(6) . . . . ?
C17 N9 C19 C20 175.0(5) . . . . ?
C17 C12 C13 C14 -0.9(8) . . . . ?
C18 N9 C17 C12 -174.8(5) . . . . ?
C18 N9 C17 C16 4.3(10) . . . . ?
C18 N9 C19 N3 174.3(6) . . . . ?
C18 N9 C19 C20 -9.2(10) . . . . ?
C19 N3 C12 C13 177.2(6) . . . . ?
C19 N3 C12 C17 -0.4(6) . . . . ?
C19 N9 C17 C12 1.2(6) . . . . ?
C19 N9 C17 C16 -179.7(6) . . . . ?
C19 C20 C21 C22 -175.0(5) . . . . ?
C20 N4 C23 N10 0.5(8) . . . . ?
C20 C21 C22 N10 1.7(9) . . . . ?
C22 N10 C23 N4 1.7(8) . . . . ?
C23 N4 C20 C19 174.6(4) . . . . ?
C23 N4 C20 C21 -1.8(7) . . . . ?
C23 N10 C22 C21 -2.9(9) . . . . ?
C24 N5 C31 N11 -3.3(6) . . . . ?
C24 N5 C31 C32 172.0(4) . . . . ?
C24 C25 C26 C27 1.6(9) . . . . ?
C25 C24 C29 N11 176.7(5) . . . . ?
C25 C24 C29 C28 -3.2(8) . . . . ?
C25 C26 C27 C28 -2.4(10) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C27 C28 C29 N11 -177.5(6) . . . . ?
C27 C28 C29 C24 2.5(9) . . . . ?
C29 N11 C31 N5 2.7(6) . . . . ?
C29 N11 C31 C32 -171.7(5) . . . . ?
C29 C24 C25 C26 1.1(8) . . . . ?
C30 N11 C29 C24 178.3(5) . . . . ?
C30 N11 C29 C28 -1.8(10) . . . . ?
C30 N11 C31 N5 -176.5(5) . . . . ?
C30 N11 C31 C32 9.0(9) . . . . ?
C31 N5 C24 C25 -174.8(5) . . . . ?
C31 N5 C24 C29 2.5(5) . . . . ?
C31 N11 C29 C24 -1.0(6) . . . . ?
C31 N11 C29 C28 178.9(6) . . . . ?
C31 C32 C33 C34 179.8(5) . . . . ?
C32 N6 C35 N12 0.4(8) . . . . ?
C32 C33 C34 N12 0.3(9) . . . . ?
C34 N12 C35 N6 0.4(9) . . . . ?
C35 N6 C32 C31 179.7(4) . . . . ?
C35 N6 C32 C33 -0.8(7) . . . . ?
C35 N12 C34 C33 -0.8(9) . . . . ?
C39 N1 C1 C2 179.3(7) . . . . ?
C39 N1 C1 C6 -1.3(7) . . . . ?
C39 N7 C6 C1 -0.4(7) . . . . ?
C39 N7 C6 C5 -179.0(7) . . . . ?
C39 C8 C9 C10 175.3(7) . . . . ?
Fe1B N1B C1B C2B -7.6(11) . . . . ?
Fe1B N1B C1B C6B 175.7(5) . . . . ?
Fe1B N1B C39B N7B -176.0(4) . . . . ?
Fe1B N1B C39B C20B 5.4(6) . . . . ?
Fe1B N2B C8B C9B -170.2(5) . . . . ?
Fe1B N2B C8B C19B 8.2(6) . . . . ?
Fe1B N2B C11B N8B 172.1(5) . . . . ?
Fe1B N3B C12B C13B -15.8(12) . . . . ?
Fe1B N3B C12B C17B 168.3(5) . . . . ?
Fe1B N3B C19B N9B -171.1(4) . . . . ?
Fe1B N3B C19B C8B 8.2(6) . . . . ?
Fe1B N4B C20B C21B -177.2(4) . . . . ?
Fe1B N4B C20B C39B -2.9(6) . . . . ?
Fe1B N4B C23B N10B 177.2(4) . . . . ?
Fe1B N5B C24B C25B 11.4(9) . . . . ?
Fe1B N5B C24B C29B -167.3(4) . . . . ?
Fe1B N5B C31B N11B 170.0(3) . . . . ?
Fe1B N5B C31B C32B -8.9(6) . . . . ?
Fe1B N6B C32B C31B 4.4(6) . . . . ?
Fe1B N6B C32B C33B -175.1(4) . . . . ?
Fe1B N6B C35B N12B 174.4(5) . . . . ?
N1B C1B C2B C3B -178.4(7) . . . . ?
N1B C1B C6B N7B -0.5(7) . . . . ?
N1B C1B C6B C5B 179.5(6) . . . . ?
N2B C8B C9B C10B -3.6(10) . . . . ?
N2B C8B C19B N3B -10.9(7) . . . . ?
N2B C8B C19B N9B 168.3(6) . . . . ?
N3B C12B C13B C14B -176.9(7) . . . . ?
N3B C12B C17B N9B 1.9(7) . . . . ?
N3B C12B C17B C16B -177.7(6) . . . . ?
N4B C20B C21B C22B -1.4(8) . . . . ?
N4B C20B C39B N1B -1.6(7) . . . . ?
N4B C20B C39B N7B -179.8(5) . . . . ?
N5B C24B C25B C26B -177.1(5) . . . . ?
N5B C24B C29B N11B -0.6(6) . . . . ?
N5B C24B C29B C28B 177.4(5) . . . . ?
N5B C31B C32B N6B 3.0(7) . . . . ?
N5B C31B C32B C33B -177.5(6) . . . . ?
N6B C32B C33B C34B -1.5(9) . . . . ?
N11B C31B C32B N6B -175.7(5) . . . . ?
N11B C31B C32B C33B 3.8(10) . . . . ?
C1B N1B C39B N7B 1.1(6) . . . . ?
C1B N1B C39B C20B -177.5(5) . . . . ?
C1B C2B C3B C4B 1.4(12) . . . . ?
C2B C1B C6B N7B -177.6(6) . . . . ?
C2B C1B C6B C5B 2.4(10) . . . . ?
C2B C3B C4B C5B -1.1(13) . . . . ?
C3B C4B C5B C6B 1.3(12) . . . . ?
C4B C5B C6B N7B 178.1(7) . . . . ?
C4B C5B C6B C1B -2.0(11) . . . . ?
C6B N7B C39B N1B -1.4(6) . . . . ?
C6B N7B C39B C20B 176.9(6) . . . . ?
C6B C1B C2B C3B -2.0(10) . . . . ?
C7B N7B C6B C1B -178.2(6) . . . . ?
C7B N7B C6B C5B 1.7(11) . . . . ?
C7B N7B C39B N1B 177.9(6) . . . . ?
C7B N7B C39B C20B -3.8(10) . . . . ?
C8B N2B C11B N8B -2.6(9) . . . . ?
C8B C9B C10B N8B -1.0(11) . . . . ?
C9B C8B C19B N3B 167.4(6) . . . . ?
C9B C8B C19B N9B -13.5(10) . . . . ?
C10B N8B C11B N2B -1.7(10) . . . . ?
C11B N2B C8B C9B 5.2(8) . . . . ?
C11B N2B C8B C19B -176.4(5) . . . . ?
C11B N8B C10B C9B 3.5(11) . . . . ?
C12B N3B C19B N9B 2.7(6) . . . . ?
C12B N3B C19B C8B -178.0(5) . . . . ?
C12B C13B C14B C15B -3.2(12) . . . . ?
C13B C12B C17B N9B -174.7(6) . . . . ?
C13B C12B C17B C16B 5.7(10) . . . . ?
C13B C14B C15B C16B 3.6(13) . . . . ?
C14B C15B C16B C17B 0.7(12) . . . . ?
C15B C16B C17B N9B 175.1(7) . . . . ?
C15B C16B C17B C12B -5.4(11) . . . . ?
C17B N9B C19B N3B -1.6(7) . . . . ?
C17B N9B C19B C8B 179.3(6) . . . . ?
C17B C12B C13B C14B -1.2(10) . . . . ?
C18B N9B C17B C12B -177.1(6) . . . . ?
C18B N9B C17B C16B 2.4(11) . . . . ?
C18B N9B C19B N3B 175.0(6) . . . . ?
C18B N9B C19B C8B -4.2(10) . . . . ?
C19B N3B C12B C13B 173.1(7) . . . . ?
C19B N3B C12B C17B -2.8(7) . . . . ?
C19B N9B C17B C12B -0.3(7) . . . . ?
C19B N9B C17B C16B 179.3(7) . . . . ?
C19B C8B C9B C10B 178.3(6) . . . . ?
C20B N4B C23B N10B -3.8(9) . . . . ?
C20B C21B C22B N10B -1.1(9) . . . . ?
C21B C20B C39B N1B 172.3(5) . . . . ?
C21B C20B C39B N7B -5.9(10) . . . . ?
C22B N10B C23B N4B 1.4(9) . . . . ?
C23B N4B C20B C21B 3.7(8) . . . . ?
C23B N4B C20B C39B 178.0(5) . . . . ?
C23B N10B C22B C21B 1.2(9) . . . . ?
C24B N5B C31B N11B -2.3(6) . . . . ?
C24B N5B C31B C32B 178.8(4) . . . . ?
C24B C25B C26B C27B -0.4(9) . . . . ?
C25B C24B C29B N11B -179.6(5) . . . . ?
C25B C24B C29B C28B -1.6(8) . . . . ?
C25B C26B C27B C28B -0.8(10) . . . . ?
C26B C27B C28B C29B 0.8(9) . . . . ?
C27B C28B C29B N11B 177.9(5) . . . . ?
C27B C28B C29B C24B 0.4(8) . . . . ?
C29B N11B C31B N5B 1.9(6) . . . . ?
C29B N11B C31B C32B -179.4(5) . . . . ?
C29B C24B C25B C26B 1.5(8) . . . . ?
C30B N11B C29B C24B -179.7(5) . . . . ?
C30B N11B C29B C28B 2.5(9) . . . . ?
C30B N11B C31B N5B -179.1(5) . . . . ?
C30B N11B C31B C32B -0.4(9) . . . . ?
C31B N5B C24B C25B -179.5(5) . . . . ?
C31B N5B C24B C29B 1.7(5) . . . . ?
C31B N11B C29B C24B -0.7(5) . . . . ?
C31B N11B C29B C28B -178.5(6) . . . . ?
C31B C32B C33B C34B 179.0(6) . . . . ?
C32B N6B C35B N12B -1.7(9) . . . . ?
C32B C33B C34B N12B 2.0(11) . . . . ?
C34B N12B C35B N6B 2.0(10) . . . . ?
C35B N6B C32B C31B -179.1(5) . . . . ?
C35B N6B C32B C33B 1.4(8) . . . . ?
C35B N12B C34B C33B -2.1(10) . . . . ?
C39B N1B C1B C2B 176.4(7) . . . . ?
C39B N1B C1B C6B -0.3(7) . . . . ?
C39B N7B C6B C1B 1.1(6) . . . . ?
C39B N7B C6B C5B -178.9(7) . . . . ?
C39B C20B C21B C22B -174.8(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 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.675

#==END==#
####################################################################### 
# 
# 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_10_NiL7
_database_code_depnum_ccdc_archive 'CCDC 2041627'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H30 N12 Ni), 2.96(Cl O4), 1.04(F6 P)'
_chemical_formula_sum            'C72 H60 Cl2.96 F6.24 N24 Ni2 O11.84 P1.04'
_chemical_formula_weight         1824.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H60 Cl2.963 F6.225 N24 Ni2 O11.85 P1.037'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.9538(2)
_cell_length_b                   21.5853(3)
_cell_length_c                   19.0060(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.5966(14)
_cell_angle_gamma                90
_cell_volume                     7688.46(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30735
_cell_measurement_temperature    120.01(12)
_cell_measurement_theta_max      71.2480
_cell_measurement_theta_min      3.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3731
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0328
0 1 2 0.0347
1 0 0 0.0350
0 -2 1 0.0078
0 2 -1 0.0355
-2 -1 0 0.0235

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 -2.0000 -0.0957 0.1482 0.0288
-0.0000 1.0000 2.0000 0.0957 -0.1482 -0.0288
1.0000 -0.0000 0.0000 -0.0358 -0.0230 -0.0703
-0.0000 -2.0000 1.0000 -0.1049 -0.1038 0.0734
0.0000 2.0000 -1.0000 0.1049 0.1038 -0.0734
-2.0000 -1.0000 0.0000 0.0105 0.0342 0.1756

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.738
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -24.00   0.50   25.00    --  -52.43   0.00-180.00  122
  2  ω    -80.00 -24.00   0.50   25.00    --  -52.43   0.00 120.00  112
  3  ω    -75.00 -38.00   0.50   25.00    --  -52.43 125.00  30.00   74
  4  ω    -66.00 -40.00   0.50   25.00    --  -52.43 125.00 -90.00   52
  5  ω    -76.00 -36.00   0.50   25.00    --  -52.43 125.00 -30.00   80
  6  ω    -62.00 -35.00   0.50   25.00    --  -52.43 125.00 120.00   54
  7  ω    -79.00 -18.00   0.50   25.00    --  -52.43   0.00  60.00  122
  8  ω    -60.00 -26.00   0.50   25.00    --  -52.43 -15.00-120.00   68
  9  ω     39.00  68.00   0.50   25.00    --   68.73-125.00-180.00   58
 10  ω     47.00  73.00   0.50   25.00    --   68.73-125.00  30.00   52
 11  ω     43.00  69.00   0.50   25.00    --   68.73-125.00 120.00   52
 12  ω     37.00  79.00   0.50   25.00    --   68.73-125.00  60.00   84
 13  ω     48.00 109.00   0.50   25.00    --   68.73  15.00-120.00  122
 14  ω     37.00  75.00   0.50   25.00    --   68.73-125.00 -30.00   76
 15  ω     55.00  89.00   0.50   25.00    --   68.73-125.00   0.00   68
 16  ω     54.00  80.00   0.50   25.00    --   68.73-125.00-150.00   52
 17  ω     69.00  94.00   0.50   25.00    --   69.88-125.00  60.00   50
 18  ω     37.00 104.00   0.50   25.00    --   69.88   0.00-150.00  134
 19  ω     41.00  79.00   0.50   25.00    --   69.88-125.00  30.00   76
 20  ω     65.00 103.00   0.50   25.00    --   69.88  15.00 -90.00   76
 21  ω     37.00  95.00   0.50   25.00    --   69.88-125.00  90.00  116
 22  ω     47.00  72.00   0.50   25.00    --   69.88-125.00 120.00   50
 23  ω     54.00  87.00   0.50   25.00    --   69.88  15.00-180.00   66
 24  ω     41.00  89.00   0.50   25.00    --   69.88   0.00  90.00   96
 25  ω     48.00 112.00   0.50   25.00    --   69.88  15.00 120.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357917000
_diffrn_orient_matrix_UB_12      0.0610736000
_diffrn_orient_matrix_UB_13      0.0172936000
_diffrn_orient_matrix_UB_21      -0.0230488000
_diffrn_orient_matrix_UB_22      0.0118839000
_diffrn_orient_matrix_UB_23      -0.0800421000
_diffrn_orient_matrix_UB_31      -0.0702612000
_diffrn_orient_matrix_UB_32      -0.0350962000
_diffrn_orient_matrix_UB_33      0.0031648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12338
_reflns_number_total             14753
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.53a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         14753
_refine_ls_number_restraints     980
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+10.9632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
Some anions are disordered and were refined using two components. :
-a site fitted with 2 perchlorate anions :
         
SADI 0.04 O1 O2 O1 O3 O1 O4 O2 O3 O2 O4 O3 O4
SADI Cl1 O1 Cl1 O2 Cl1 O3 Cl1 O4
SADI 0.04 O5 O6 O5 O8 O5 O7 O6 O7 O6 O8 O7 O8
SADI Cl2 O5 Cl2 O8 Cl2 O6 Cl2 O7
SIMU Cl1 > O8
RIGU Cl2 > O8
RIGU Cl1 > O4


-2 sites fitted with a mixed perchlorate/tetrafluoroborate anions :

SADI 0.04 F7 F10 F7 F11 F7 F8 F7 F9 F12 F8 F12 F9 F12 F10 F12 F11 F8 F9 F9 =
 F11 F11 F10 F10 F8
SADI P2 F9 P2 F7 P2 F8 P2 F10 P2 F11 P2 F12
SIMU Cl4 > O16 P2 > F12
RIGU P2 > F12
SADI Cl4 O13 Cl4 O16 Cl4 O15 Cl4 O14
SADI 0.04 O13 O14 O13 O15 O13 O16 O14 O15 O14 O16 O15 O16
EADP Cl4 P2
EADP O14 F7
RIGU Cl4 > O16

SADI Cl5 O17 Cl5 O18 Cl5 O20 Cl5 O19
SADI 0.04 O17 O20 O17 O19 O17 O18 O18 O19 O18 O20 O19 O20
SADI P1 F1 P1 F2 P1 F5 P1 F4 P1 F3 P1 F6
SADI 0.04 F1 F2 F1 F3 F1 F4 F1 F5 F6 F2 F6 F3 F6 F4 F6 F5 F2 F3 F3 F4 F4 F5 =
 F5 F2
RIGU P1 > F6
SIMU Cl5 > F6
RIGU Cl5 > O20
EADP P1 Cl5
EADP O18 F3

Finally, a disordered solvent molecule could not be fitted properly 
in our hands. The squeeze/bypass method was used .
R before squeezing :
R1 0.0751 wR2 0.2194
Four holes were located per unit-cell containing each about 24 electrons. 
This is almost the electron count of an acetonitrile molecule.



;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-O2 \\sim O1-O3 \\sim O1-O4 \\sim O2-O3 \\sim O2-O4 \\sim O3-O4
 with sigma of 0.04
 Cl5-O17 \\sim Cl5-O18 \\sim Cl5-O20 \\sim Cl5-O19
 with sigma of 0.02
 F7-F10 \\sim F7-F11 \\sim F7-F8 \\sim F7-F9 \\sim F12-F8 \\sim F12-F9 \\sim
F12-F10 \\sim F12-F11 \\sim F8-F9
 \\sim F9-F11 \\sim F11-F10 \\sim F10-F8
 with sigma of 0.04
 P2-F9 \\sim P2-F7 \\sim P2-F8 \\sim P2-F10 \\sim P2-F11 \\sim P2-F12
 with sigma of 0.02
 O17-O20 \\sim O17-O19 \\sim O17-O18 \\sim O18-O19 \\sim O18-O20 \\sim O19-O20
 with sigma of 0.04
 P1-F1 \\sim P1-F2 \\sim P1-F5 \\sim P1-F4 \\sim P1-F3 \\sim P1-F6
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
\\sim F6-F5 \\sim F2-F3 \\sim F3-F4
 \\sim F4-F5 \\sim F5-F2
 with sigma of 0.04
 Cl4-O13 \\sim Cl4-O16 \\sim Cl4-O15 \\sim Cl4-O14
 with sigma of 0.02
 O13-O14 \\sim O13-O15 \\sim O13-O16 \\sim O14-O15 \\sim O14-O16 \\sim O15-O16
 with sigma of 0.04
 Cl1-O1 \\sim Cl1-O2 \\sim Cl1-O3 \\sim Cl1-O4
 with sigma of 0.02
 O5-O6 \\sim O5-O8 \\sim O5-O7 \\sim O6-O7 \\sim O6-O8 \\sim O7-O8
 with sigma of 0.04
 Cl2-O5 \\sim Cl2-O8 \\sim Cl2-O6 \\sim Cl2-O7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim P2 \\sim F7 \\sim F8 \\sim F9
\\sim F10 \\sim F11 \\sim F12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Cl5 \\sim O17 \\sim O18 \\sim O19 \\sim O20 \\sim P1 \\sim F1 \\sim F2 \\sim F3
\\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim Cl2 \\sim O5 \\sim O6 \\sim O7
\\sim O8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(Cl4) = Uanis(P2)
Uanis(O14) = Uanis(F7)
Uanis(P1) = Uanis(Cl5)
Uanis(O18) = Uanis(F3)
4. Rigid body (RIGU) restrains
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, O17, O18, O19, O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl4, O13, O14, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O1, O2, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(2)
 Sof(Cl5)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=FVAR(2)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(3)
 Sof(Cl4)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B),
  C16B(H16B), C17B(H17B), C21B(H21B), C22B(H22B), C23B(H23B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C34B(H34B), C35B(H35B), C36B(H36B)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C7B(H7BA,H7BB,
 H7BC), C24B(H24D,H24E,H24F), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25795(2) 0.58464(2) 0.27761(2) 0.02986(12) Uani 1 1 d . . . . .
N1 N 0.23739(14) 0.58704(12) 0.16881(13) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.33736(13) 0.64624(11) 0.25204(13) 0.0341(5) Uani 1 1 d . . . . .
N3 N 0.18497(13) 0.51708(11) 0.29366(12) 0.0319(5) Uani 1 1 d . . . . .
N4 N 0.31907(13) 0.50312(11) 0.27597(13) 0.0334(5) Uani 1 1 d . . . . .
N5 N 0.28323(13) 0.59805(11) 0.38740(13) 0.0329(5) Uani 1 1 d . . . . .
N6 N 0.19281(13) 0.66147(11) 0.29344(14) 0.0354(5) Uani 1 1 d . . . . .
N7 N 0.25703(16) 0.62805(13) 0.06596(14) 0.0451(7) Uani 1 1 d . . . . .
N8 N 0.43938(14) 0.71043(12) 0.28055(17) 0.0442(7) Uani 1 1 d . . . . .
N9 N 0.16814(14) 0.42098(11) 0.33146(13) 0.0357(5) Uani 1 1 d . . . . .
N10 N 0.42467(15) 0.44763(13) 0.26308(16) 0.0467(7) Uani 1 1 d . . . . .
N11 N 0.28002(15) 0.66366(12) 0.47766(14) 0.0415(6) Uani 1 1 d . . . . .
N12 N 0.09838(17) 0.73345(16) 0.26011(19) 0.0606(9) Uani 1 1 d . . . . .
C1 C 0.19083(18) 0.55929(15) 0.11454(16) 0.0416(7) Uani 1 1 d . . . . .
C2 C 0.1411(2) 0.51261(17) 0.11615(18) 0.0520(9) Uani 1 1 d . . . . .
H2 H 0.133023 0.494494 0.159810 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1035(2) 0.4933(2) 0.05206(19) 0.0621(11) Uani 1 1 d . . . . .
H3 H 0.068931 0.461353 0.051499 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1156(3) 0.5201(2) -0.0121(2) 0.0692(12) Uani 1 1 d . . . . .
H4 H 0.088751 0.505873 -0.055284 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1647(3) 0.5659(2) -0.0147(2) 0.0649(11) Uani 1 1 d . . . . .
H5 H 0.172246 0.583976 -0.058525 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2032(2) 0.58515(16) 0.04982(17) 0.0473(8) Uani 1 1 d . . . . .
C7 C 0.2838(2) 0.66865(19) 0.0132(2) 0.0626(11) Uani 1 1 d . . . . .
H7A H 0.255789 0.661729 -0.033768 0.094 Uiso 1 1 calc R U . . .
H7B H 0.334067 0.659093 0.011414 0.094 Uiso 1 1 calc R U . . .
H7C H 0.279389 0.712054 0.027036 0.094 Uiso 1 1 calc R U . . .
C8 C 0.27610(17) 0.62709(13) 0.13764(16) 0.0368(7) Uani 1 1 d . . . . .
C9 C 0.33402(16) 0.66046(13) 0.18185(17) 0.0361(7) Uani 1 1 d . . . . .
C10 C 0.38358(18) 0.69982(14) 0.1596(2) 0.0450(8) Uani 1 1 d . . . . .
H10 H 0.381896 0.710518 0.110889 0.054 Uiso 1 1 calc R U . . .
C11 C 0.43619(17) 0.72314(14) 0.2118(2) 0.0463(8) Uani 1 1 d . . . . .
H11 H 0.471620 0.749490 0.197571 0.056 Uiso 1 1 calc R U . . .
C12 C 0.38865(15) 0.67310(13) 0.29710(18) 0.0369(7) Uani 1 1 d . . . . .
H12 H 0.389054 0.664741 0.346230 0.044 Uiso 1 1 calc R U . . .
C13 C 0.11656(15) 0.51342(13) 0.31197(14) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.06369(16) 0.55818(15) 0.31026(16) 0.0369(7) Uani 1 1 d . . . . .
H14 H 0.069781 0.598477 0.291986 0.044 Uiso 1 1 calc R U . . .
C15 C 0.00185(16) 0.54187(16) 0.33616(16) 0.0401(7) Uani 1 1 d . . . . .
H15 H -0.034969 0.571668 0.336601 0.048 Uiso 1 1 calc R U . . .
C16 C -0.00719(17) 0.48187(16) 0.36180(17) 0.0425(7) Uani 1 1 d . . . . .
H16 H -0.050047 0.472375 0.379830 0.051 Uiso 1 1 calc R U . . .
C17 C 0.04345(17) 0.43631(15) 0.36187(16) 0.0406(7) Uani 1 1 d . . . . .
H17 H 0.036396 0.395589 0.378468 0.049 Uiso 1 1 calc R U . . .
C18 C 0.10625(16) 0.45350(14) 0.33596(15) 0.0340(6) Uani 1 1 d . . . . .
C19 C 0.21294(16) 0.46093(13) 0.30527(15) 0.0329(6) Uani 1 1 d . . . . .
C20 C 0.28621(16) 0.45002(13) 0.29083(16) 0.0350(6) Uani 1 1 d . . . . .
C21 C 0.32183(18) 0.39420(15) 0.29192(19) 0.0449(8) Uani 1 1 d . . . . .
H21 H 0.299389 0.356476 0.301727 0.054 Uiso 1 1 calc R U . . .
C22 C 0.39164(19) 0.39527(15) 0.2781(2) 0.0488(8) Uani 1 1 d . . . . .
H22 H 0.417203 0.357334 0.279405 0.059 Uiso 1 1 calc R U . . .
C23 C 0.38551(17) 0.49890(14) 0.26189(17) 0.0396(7) Uani 1 1 d . . . . .
H23 H 0.407259 0.536277 0.249748 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1791(2) 0.35561(14) 0.3507(2) 0.0480(8) Uani 1 1 d . . . . .
H24A H 0.179383 0.330877 0.307546 0.072 Uiso 1 1 calc R U . . .
H24B H 0.140430 0.341429 0.375705 0.072 Uiso 1 1 calc R U . . .
H24C H 0.224891 0.350785 0.381896 0.072 Uiso 1 1 calc R U . . .
C25 C 0.33211(16) 0.57805(15) 0.44395(16) 0.0382(7) Uani 1 1 d . . . . .
C26 C 0.37719(18) 0.52629(17) 0.4522(2) 0.0493(8) Uani 1 1 d . . . . .
H26 H 0.378165 0.497327 0.414757 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4198(2) 0.5192(2) 0.5165(2) 0.0615(11) Uani 1 1 d . . . . .
H27 H 0.449261 0.483475 0.524185 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4213(2) 0.5625(2) 0.5711(2) 0.0659(11) Uani 1 1 d . . . . .
H28 H 0.453814 0.556804 0.613803 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3770(2) 0.6134(2) 0.56480(19) 0.0595(10) Uani 1 1 d . . . . .
H29 H 0.377592 0.642733 0.602155 0.071 Uiso 1 1 calc R U . . .
C30 C 0.33136(18) 0.61953(16) 0.50083(17) 0.0425(7) Uani 1 1 d . . . . .
C31 C 0.2654(2) 0.71774(18) 0.5199(2) 0.0607(10) Uani 1 1 d . . . . .
H31A H 0.224126 0.709170 0.543835 0.091 Uiso 1 1 calc R U . . .
H31B H 0.255195 0.753670 0.488490 0.091 Uiso 1 1 calc R U . . .
H31C H 0.307145 0.726518 0.555521 0.091 Uiso 1 1 calc R U . . .
C32 C 0.25273(16) 0.64824(13) 0.41061(16) 0.0341(6) Uani 1 1 d . . . . .
C33 C 0.19598(16) 0.67970(14) 0.36271(17) 0.0373(7) Uani 1 1 d . . . . .
C34 C 0.14751(19) 0.72200(16) 0.3822(2) 0.0513(9) Uani 1 1 d . . . . .
H34 H 0.147109 0.732950 0.430548 0.062 Uiso 1 1 calc R U . . .
C35 C 0.0999(2) 0.74743(18) 0.3280(2) 0.0609(11) Uani 1 1 d . . . . .
H35 H 0.066222 0.776654 0.340189 0.073 Uiso 1 1 calc R U . . .
C36 C 0.14551(17) 0.69007(16) 0.2465(2) 0.0453(8) Uani 1 1 d . . . . .
H36 H 0.144643 0.678869 0.198045 0.054 Uiso 1 1 calc R U . . .
Ni1B Ni 0.70609(2) 0.45402(2) 0.22601(2) 0.02788(12) Uani 1 1 d . . . . .
N1B N 0.74713(12) 0.45633(10) 0.33331(12) 0.0281(5) Uani 1 1 d . . . . .
N2B N 0.63665(12) 0.51649(10) 0.26705(12) 0.0303(5) Uani 1 1 d . . . . .
N3B N 0.77760(13) 0.38805(11) 0.20502(12) 0.0309(5) Uani 1 1 d . . . . .
N4B N 0.64816(13) 0.37296(10) 0.23480(12) 0.0306(5) Uani 1 1 d . . . . .
N5B N 0.66253(13) 0.46712(11) 0.11922(12) 0.0330(5) Uani 1 1 d . . . . .
N6B N 0.76427(13) 0.53190(11) 0.19759(13) 0.0320(5) Uani 1 1 d . . . . .
N7B N 0.76297(13) 0.51340(11) 0.43247(12) 0.0323(5) Uani 1 1 d . . . . .
N8B N 0.53463(13) 0.58192(11) 0.26003(15) 0.0400(6) Uani 1 1 d . . . . .
N9B N 0.79950(14) 0.28915(12) 0.18210(13) 0.0392(6) Uani 1 1 d . . . . .
N10B N 0.54712(15) 0.31687(12) 0.25984(16) 0.0448(6) Uani 1 1 d . . . . .
N11B N 0.66619(15) 0.51730(12) 0.01685(13) 0.0405(6) Uani 1 1 d . . . . .
N12B N 0.84774(15) 0.61453(12) 0.22090(15) 0.0434(6) Uani 1 1 d . . . . .
C1B C 0.80228(14) 0.43013(12) 0.37981(14) 0.0271(5) Uani 1 1 d . . . . .
C2B C 0.84357(15) 0.37690(13) 0.37478(14) 0.0301(6) Uani 1 1 d . . . . .
H2B H 0.836937 0.351836 0.333231 0.036 Uiso 1 1 calc R U . . .
C3B C 0.89407(15) 0.36223(14) 0.43220(15) 0.0334(6) Uani 1 1 d . . . . .
H3B H 0.922721 0.326375 0.429975 0.040 Uiso 1 1 calc R U . . .
C4B C 0.90443(16) 0.39903(15) 0.49429(16) 0.0379(7) Uani 1 1 d . . . . .
H4B H 0.939980 0.387396 0.532682 0.046 Uiso 1 1 calc R U . . .
C5B C 0.86451(16) 0.45109(15) 0.50057(15) 0.0362(6) Uani 1 1 d . . . . .
H5B H 0.871491 0.475862 0.542351 0.043 Uiso 1 1 calc R U . . .
C6B C 0.81307(15) 0.46592(13) 0.44256(15) 0.0309(6) Uani 1 1 d . . . . .
C7B C 0.76018(18) 0.56429(15) 0.48325(17) 0.0434(7) Uani 1 1 d . . . . .
H7BA H 0.720233 0.557599 0.509686 0.065 Uiso 1 1 calc R U . . .
H7BB H 0.753523 0.603638 0.457391 0.065 Uiso 1 1 calc R U . . .
H7BC H 0.804928 0.565587 0.516562 0.065 Uiso 1 1 calc R U . . .
C8B C 0.72457(15) 0.50457(12) 0.36718(14) 0.0293(6) Uani 1 1 d . . . . .
C9B C 0.66051(15) 0.53788(13) 0.33323(15) 0.0319(6) Uani 1 1 d . . . . .
C10B C 0.62370(17) 0.58309(14) 0.36360(17) 0.0384(7) Uani 1 1 d . . . . .
H10B H 0.640877 0.599597 0.409293 0.046 Uiso 1 1 calc R U . . .
C11B C 0.56021(17) 0.60348(14) 0.32430(19) 0.0423(7) Uani 1 1 d . . . . .
H11B H 0.533708 0.634444 0.344421 0.051 Uiso 1 1 calc R U . . .
C12B C 0.57507(16) 0.53965(13) 0.23398(17) 0.0356(6) Uani 1 1 d . . . . .
H12B H 0.558541 0.524556 0.187485 0.043 Uiso 1 1 calc R U . . .
C13B C 0.84747(16) 0.38382(14) 0.19190(14) 0.0345(6) Uani 1 1 d . . . . .
C14B C 0.90104(17) 0.42863(16) 0.19423(16) 0.0403(7) Uani 1 1 d . . . . .
H14B H 0.892639 0.470764 0.204793 0.048 Uiso 1 1 calc R U . . .
C15B C 0.96695(18) 0.40850(19) 0.18035(17) 0.0482(8) Uani 1 1 d . . . . .
H15B H 1.004654 0.437680 0.181716 0.058 Uiso 1 1 calc R U . . .
C16B C 0.9798(2) 0.3472(2) 0.16452(19) 0.0545(9) Uani 1 1 d . . . . .
H16B H 1.025850 0.335789 0.154981 0.065 Uiso 1 1 calc R U . . .
C17B C 0.9282(2) 0.30248(19) 0.16221(19) 0.0526(9) Uani 1 1 d . . . . .
H17B H 0.937293 0.260597 0.151071 0.063 Uiso 1 1 calc R U . . .
C18B C 0.86114(17) 0.32167(15) 0.17714(16) 0.0398(7) Uani 1 1 d . . . . .
C19B C 0.75186(16) 0.33053(13) 0.20031(14) 0.0331(6) Uani 1 1 d . . . . .
C20B C 0.68075(16) 0.31951(13) 0.22040(14) 0.0334(6) Uani 1 1 d . . . . .
C21B C 0.64759(19) 0.26328(14) 0.22755(18) 0.0437(7) Uani 1 1 d . . . . .
H21B H 0.670166 0.225255 0.219164 0.052 Uiso 1 1 calc R U . . .
C22B C 0.58049(19) 0.26451(15) 0.24734(19) 0.0473(8) Uani 1 1 d . . . . .
H22B H 0.556928 0.226257 0.252292 0.057 Uiso 1 1 calc R U . . .
C23B C 0.58324(16) 0.36866(14) 0.25299(16) 0.0345(6) Uani 1 1 d . . . . .
H23B H 0.560444 0.406432 0.261963 0.041 Uiso 1 1 calc R U . . .
C24B C 0.7905(2) 0.22263(16) 0.1663(2) 0.0543(9) Uani 1 1 d . . . . .
H24D H 0.743188 0.215419 0.138732 0.081 Uiso 1 1 calc R U . . .
H24E H 0.794860 0.199239 0.210904 0.081 Uiso 1 1 calc R U . . .
H24F H 0.827282 0.208935 0.138623 0.081 Uiso 1 1 calc R U . . .
C25B C 0.61106(16) 0.44189(14) 0.06754(16) 0.0354(6) Uani 1 1 d . . . . .
C26B C 0.56253(18) 0.39350(15) 0.07013(17) 0.0433(7) Uani 1 1 d . . . . .
H26B H 0.560230 0.371838 0.113238 0.052 Uiso 1 1 calc R U . . .
C27B C 0.51797(19) 0.37802(16) 0.00829(18) 0.0468(8) Uani 1 1 d . . . . .
H27B H 0.484626 0.345255 0.009043 0.056 Uiso 1 1 calc R U . . .
C28B C 0.5211(2) 0.40980(17) -0.05562(19) 0.0519(9) Uani 1 1 d . . . . .
H28B H 0.489743 0.397926 -0.097201 0.062 Uiso 1 1 calc R U . . .
C29B C 0.5682(2) 0.45760(16) -0.05968(17) 0.0484(8) Uani 1 1 d . . . . .
H29B H 0.570233 0.479026 -0.102977 0.058 Uiso 1 1 calc R U . . .
C30B C 0.61297(18) 0.47311(14) 0.00336(16) 0.0400(7) Uani 1 1 d . . . . .
C31B C 0.6853(2) 0.56165(17) -0.03622(18) 0.0548(9) Uani 1 1 d . . . . .
H31D H 0.652438 0.556802 -0.080846 0.082 Uiso 1 1 calc R U . . .
H31E H 0.734223 0.553652 -0.044706 0.082 Uiso 1 1 calc R U . . .
H31F H 0.681938 0.603981 -0.018374 0.082 Uiso 1 1 calc R U . . .
C32B C 0.69389(16) 0.51156(13) 0.08671(15) 0.0341(6) Uani 1 1 d . . . . .
C33B C 0.75107(16) 0.54831(13) 0.12784(16) 0.0347(6) Uani 1 1 d . . . . .
C34B C 0.78894(19) 0.59610(15) 0.10234(18) 0.0442(7) Uani 1 1 d . . . . .
H34B H 0.782807 0.606345 0.053194 0.053 Uiso 1 1 calc R U . . .
C35B C 0.83617(19) 0.62823(16) 0.15189(19) 0.0480(8) Uani 1 1 d . . . . .
H35B H 0.861718 0.661919 0.135720 0.058 Uiso 1 1 calc R U . . .
C36B C 0.81174(16) 0.56593(14) 0.24021(17) 0.0366(6) Uani 1 1 d . . . . .
H36B H 0.820667 0.554344 0.288953 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1975(4) 0.3363(3) 1.1297(3) 0.0529(12) Uani 0.371(7) 1 d D U P A 1
O1 O 0.2704(7) 0.3527(9) 1.1384(9) 0.095(5) Uani 0.371(7) 1 d D U P A 1
O2 O 0.1682(5) 0.3503(5) 1.0576(4) 0.082(3) Uani 0.371(7) 1 d D U P A 1
O3 O 0.1615(9) 0.3727(7) 1.1782(7) 0.049(3) Uani 0.371(7) 1 d D U P A 1
O4 O 0.1874(7) 0.2719(4) 1.1464(10) 0.116(6) Uani 0.371(7) 1 d D U P A 1
Cl2 Cl 0.1945(2) 0.32158(17) 1.1484(2) 0.0525(8) Uani 0.629(7) 1 d D U P A 2
O5 O 0.2522(5) 0.3417(5) 1.1133(6) 0.103(4) Uani 0.629(7) 1 d D U P A 2
O6 O 0.1470(3) 0.2861(3) 1.0981(3) 0.084(2) Uani 0.629(7) 1 d D U P A 2
O7 O 0.1542(7) 0.3699(6) 1.1738(7) 0.089(4) Uani 0.629(7) 1 d D U P A 2
O8 O 0.2228(3) 0.2819(2) 1.2056(3) 0.0591(13) Uani 0.629(7) 1 d D U P A 2
Cl3 Cl 0.35185(4) 0.30366(4) 0.86146(5) 0.04398(19) Uani 1 1 d . . . . .
O9 O 0.28608(13) 0.27128(12) 0.83902(13) 0.0512(6) Uani 1 1 d . . . . .
O10 O 0.34930(16) 0.36272(12) 0.82669(18) 0.0704(8) Uani 1 1 d . . . . .
O11 O 0.36098(16) 0.31089(15) 0.93685(15) 0.0697(8) Uani 1 1 d . . . . .
O12 O 0.40850(15) 0.26799(13) 0.84010(18) 0.0724(9) Uani 1 1 d . . . . .
Cl4 Cl 0.4154(4) 0.8004(3) 0.9538(4) 0.0484(8) Uani 0.535(5) 1 d D U P B 2
O13 O 0.4770(7) 0.7848(6) 0.9261(8) 0.064(3) Uani 0.535(5) 1 d D U P B 2
O14 O 0.4271(6) 0.8037(5) 1.0293(5) 0.089(2) Uani 0.535(5) 1 d D U P B 2
O15 O 0.3638(7) 0.7550(6) 0.9372(7) 0.084(4) Uani 0.535(5) 1 d D U P B 2
O16 O 0.3888(5) 0.8545(4) 0.9264(6) 0.112(4) Uani 0.535(5) 1 d D U P B 2
Cl5 Cl 0.1193(6) 0.8116(4) 1.0341(6) 0.0959(14) Uani 0.425(6) 1 d D U P C 1
O17 O 0.1197(13) 0.7736(8) 1.0921(7) 0.205(9) Uani 0.425(6) 1 d D U P C 1
O18 O 0.1285(19) 0.8763(8) 1.0481(18) 0.131(2) Uani 0.425(6) 1 d D U P C 1
O19 O 0.0483(11) 0.8101(13) 0.9906(11) 0.243(11) Uani 0.425(6) 1 d D U P C 1
O20 O 0.1671(14) 0.7892(11) 0.9907(14) 0.229(10) Uani 0.425(6) 1 d D U P C 1
P1 P 0.1236(5) 0.7924(3) 1.0372(4) 0.0959(14) Uani 0.575(6) 1 d D U P C 2
F1 F 0.1792(4) 0.7726(3) 1.1024(4) 0.114(2) Uani 0.575(6) 1 d D U P C 2
F2 F 0.0603(4) 0.7921(3) 1.0783(3) 0.101(2) Uani 0.575(6) 1 d D U P C 2
F3 F 0.1287(11) 0.8652(5) 1.0539(10) 0.131(2) Uani 0.575(6) 1 d D U P C 2
F4 F 0.1855(5) 0.8061(4) 0.9965(6) 0.126(3) Uani 0.575(6) 1 d D U P C 2
F5 F 0.1195(4) 0.7241(2) 1.0132(3) 0.117(2) Uani 0.575(6) 1 d D U P C 2
F6 F 0.0699(5) 0.8086(3) 0.9656(3) 0.111(2) Uani 0.575(6) 1 d D U P C 2
P2 P 0.4055(5) 0.8088(4) 0.9554(5) 0.0484(8) Uani 0.465(5) 1 d D U P B 1
F7 F 0.4466(6) 0.7765(5) 1.0273(5) 0.089(2) Uani 0.465(5) 1 d D U P B 1
F8 F 0.4286(3) 0.8733(3) 0.9902(3) 0.0754(17) Uani 0.465(5) 1 d D U P B 1
F9 F 0.4730(7) 0.8054(6) 0.9156(8) 0.076(3) Uani 0.465(5) 1 d D U P B 1
F10 F 0.3376(3) 0.8107(2) 0.9963(3) 0.0790(18) Uani 0.465(5) 1 d D U P B 1
F11 F 0.3773(6) 0.7441(4) 0.9251(6) 0.057(2) Uani 0.465(5) 1 d D U P B 1
F12 F 0.3619(4) 0.8469(3) 0.8914(3) 0.0639(17) Uani 0.465(5) 1 d D U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.047(2) . y
Ni1 N2 2.119(2) . y
Ni1 N3 2.064(2) . y
Ni1 N4 2.110(2) . y
Ni1 N5 2.090(2) . y
Ni1 N6 2.116(2) . y
N1 C1 1.389(4) . ?
N1 C8 1.329(4) . ?
N2 C9 1.361(4) . ?
N2 C12 1.329(4) . ?
N3 C13 1.394(4) . ?
N3 C19 1.328(4) . ?
N4 C20 1.354(4) . ?
N4 C23 1.329(4) . ?
N5 C25 1.379(4) . ?
N5 C32 1.334(4) . ?
N6 C33 1.367(4) . ?
N6 C36 1.320(4) . ?
N7 C6 1.378(5) . ?
N7 C7 1.477(4) . ?
N7 C8 1.357(4) . ?
N8 C11 1.327(5) . ?
N8 C12 1.328(4) . ?
N9 C18 1.381(4) . ?
N9 C19 1.356(4) . ?
N9 C24 1.465(4) . ?
N10 C22 1.343(4) . ?
N10 C23 1.331(4) . ?
N11 C30 1.386(4) . ?
N11 C31 1.466(4) . ?
N11 C32 1.344(4) . ?
N12 C35 1.322(5) . ?
N12 C36 1.346(4) . ?
C1 C2 1.384(5) . ?
C1 C6 1.402(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.468(4) . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C18 1.395(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(4) . ?
C19 C20 1.474(4) . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.401(5) . ?
C25 C30 1.405(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.468(4) . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ni1B N1B 2.072(2) . y
Ni1B N2B 2.113(2) . y
Ni1B N3B 2.046(2) . y
Ni1B N4B 2.085(2) . y
Ni1B N5B 2.093(2) . y
Ni1B N6B 2.124(2) . y
N1B C1B 1.385(3) . ?
N1B C8B 1.328(3) . ?
N2B C9B 1.353(4) . ?
N2B C12B 1.337(4) . ?
N3B C13B 1.387(4) . ?
N3B C19B 1.332(4) . ?
N4B C20B 1.356(4) . ?
N4B C23B 1.330(4) . ?
N5B C25B 1.388(4) . ?
N5B C32B 1.329(4) . ?
N6B C33B 1.359(4) . ?
N6B C36B 1.337(4) . ?
N7B C6B 1.391(4) . ?
N7B C7B 1.468(4) . ?
N7B C8B 1.355(4) . ?
N8B C11B 1.329(4) . ?
N8B C12B 1.334(4) . ?
N9B C18B 1.378(4) . ?
N9B C19B 1.351(4) . ?
N9B C24B 1.472(4) . ?
N10B C22B 1.334(4) . ?
N10B C23B 1.328(4) . ?
N11B C30B 1.384(4) . ?
N11B C31B 1.474(4) . ?
N11B C32B 1.359(4) . ?
N12B C35B 1.330(4) . ?
N12B C36B 1.332(4) . ?
C1B C2B 1.401(4) . ?
C1B C6B 1.410(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.377(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.412(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.370(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.396(4) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B C9B 1.474(4) . ?
C9B C10B 1.376(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.390(4) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.398(5) . ?
C13B C18B 1.403(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.385(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.387(5) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.369(6) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.406(4) . ?
C19B C20B 1.474(4) . ?
C20B C21B 1.383(4) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.379(5) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.397(4) . ?
C25B C30B 1.399(4) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.382(4) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.404(5) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.374(5) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.402(4) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B C33B 1.470(4) . ?
C33B C34B 1.385(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.385(5) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
Cl1 O1 1.412(11) . ?
Cl1 O2 1.432(9) . ?
Cl1 O3 1.456(12) . ?
Cl1 O4 1.446(8) . ?
Cl2 O5 1.430(7) . ?
Cl2 O6 1.433(6) . ?
Cl2 O7 1.419(8) . ?
Cl2 O8 1.425(6) . ?
Cl3 O9 1.437(2) . ?
Cl3 O10 1.433(3) . ?
Cl3 O11 1.426(3) . ?
Cl3 O12 1.429(3) . ?
Cl4 O13 1.392(9) . ?
Cl4 O14 1.420(10) . ?
Cl4 O15 1.389(10) . ?
Cl4 O16 1.345(9) . ?
Cl5 O17 1.373(12) . ?
Cl5 O18 1.429(15) . ?
Cl5 O19 1.471(15) . ?
Cl5 O20 1.400(15) . ?
P1 F1 1.562(10) . ?
P1 F2 1.528(9) . ?
P1 F3 1.603(9) . ?
P1 F4 1.526(9) . ?
P1 F5 1.543(8) . ?
P1 F6 1.611(9) . ?
P2 F7 1.627(10) . ?
P2 F8 1.575(10) . ?
P2 F9 1.582(10) . ?
P2 F10 1.600(10) . ?
P2 F11 1.575(10) . ?
P2 F12 1.592(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 77.69(10) . . y
N1 Ni1 N3 97.85(10) . . y
N1 Ni1 N4 91.61(10) . . y
N1 Ni1 N5 170.30(10) . . y
N1 Ni1 N6 95.55(10) . . y
N3 Ni1 N2 172.86(9) . . y
N3 Ni1 N4 78.14(9) . . y
N3 Ni1 N5 90.51(9) . . y
N3 Ni1 N6 96.58(9) . . y
N4 Ni1 N2 96.29(9) . . y
N4 Ni1 N6 171.64(9) . . y
N5 Ni1 N2 94.45(10) . . y
N5 Ni1 N4 94.93(10) . . y
N5 Ni1 N6 78.53(10) . . y
N6 Ni1 N2 89.45(9) . . y
C1 N1 Ni1 138.0(2) . . ?
C8 N1 Ni1 115.6(2) . . ?
C8 N1 C1 106.3(3) . . ?
C9 N2 Ni1 115.8(2) . . ?
C12 N2 Ni1 127.0(2) . . ?
C12 N2 C9 117.1(3) . . ?
C13 N3 Ni1 138.2(2) . . ?
C19 N3 Ni1 114.19(19) . . ?
C19 N3 C13 105.7(2) . . ?
C20 N4 Ni1 115.60(19) . . ?
C23 N4 Ni1 126.8(2) . . ?
C23 N4 C20 117.6(3) . . ?
C25 N5 Ni1 139.6(2) . . ?
C32 N5 Ni1 113.4(2) . . ?
C32 N5 C25 105.7(3) . . ?
C33 N6 Ni1 114.83(19) . . ?
C36 N6 Ni1 128.5(2) . . ?
C36 N6 C33 116.4(3) . . ?
C6 N7 C7 124.5(3) . . ?
C8 N7 C6 106.9(3) . . ?
C8 N7 C7 128.6(3) . . ?
C11 N8 C12 115.5(3) . . ?
C18 N9 C24 124.4(3) . . ?
C19 N9 C18 106.5(2) . . ?
C19 N9 C24 129.1(3) . . ?
C23 N10 C22 115.3(3) . . ?
C30 N11 C31 123.7(3) . . ?
C32 N11 C30 106.5(3) . . ?
C32 N11 C31 129.7(3) . . ?
C35 N12 C36 115.4(3) . . ?
N1 C1 C6 108.0(3) . . ?
C2 C1 N1 131.1(3) . . ?
C2 C1 C6 120.9(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.0(3) . . ?
C6 C5 H5 121.5 . . ?
N7 C6 C1 106.7(3) . . ?
N7 C6 C5 132.0(3) . . ?
C5 C6 C1 121.3(3) . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N7 112.1(3) . . ?
N1 C8 C9 118.7(3) . . ?
N7 C8 C9 129.2(3) . . ?
N2 C9 C8 111.8(2) . . ?
N2 C9 C10 120.4(3) . . ?
C10 C9 C8 127.8(3) . . ?
C9 C10 H10 121.6 . . ?
C9 C10 C11 116.9(3) . . ?
C11 C10 H10 121.6 . . ?
N8 C11 C10 123.3(3) . . ?
N8 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N2 C12 H12 116.6 . . ?
N8 C12 N2 126.7(3) . . ?
N8 C12 H12 116.6 . . ?
N3 C13 C18 108.4(3) . . ?
C14 C13 N3 130.5(3) . . ?
C14 C13 C18 121.1(3) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 122.0 . . ?
C16 C17 C18 116.0(3) . . ?
C18 C17 H17 122.0 . . ?
N9 C18 C13 106.8(2) . . ?
N9 C18 C17 131.3(3) . . ?
C13 C18 C17 121.8(3) . . ?
N3 C19 N9 112.6(3) . . ?
N3 C19 C20 118.6(2) . . ?
N9 C19 C20 128.7(3) . . ?
N4 C20 C19 112.3(3) . . ?
N4 C20 C21 120.2(3) . . ?
C21 C20 C19 127.5(3) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117.5(3) . . ?
C22 C21 H21 121.3 . . ?
N10 C22 C21 122.8(3) . . ?
N10 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N4 C23 N10 126.6(3) . . ?
N4 C23 H23 116.7 . . ?
N10 C23 H23 116.7 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 131.6(3) . . ?
N5 C25 C30 108.5(3) . . ?
C26 C25 C30 119.8(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 H26 121.4 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(4) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.4(4) . . ?
C30 C29 H29 121.8 . . ?
N11 C30 C25 106.3(3) . . ?
N11 C30 C29 131.3(3) . . ?
C29 C30 C25 122.4(3) . . ?
N11 C31 H31A 109.5 . . ?
N11 C31 H31B 109.5 . . ?
N11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 N11 113.0(3) . . ?
N5 C32 C33 119.0(3) . . ?
N11 C32 C33 128.1(3) . . ?
N6 C33 C32 112.8(3) . . ?
N6 C33 C34 120.8(3) . . ?
C34 C33 C32 126.4(3) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 C33 116.7(4) . . ?
C35 C34 H34 121.6 . . ?
N12 C35 C34 123.7(3) . . ?
N12 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
N6 C36 N12 126.8(3) . . ?
N6 C36 H36 116.6 . . ?
N12 C36 H36 116.6 . . ?
N1B Ni1B N2B 77.54(9) . . y
N1B Ni1B N4B 93.79(9) . . y
N1B Ni1B N5B 170.75(9) . . y
N1B Ni1B N6B 95.65(9) . . y
N2B Ni1B N6B 87.96(9) . . y
N3B Ni1B N1B 92.66(9) . . y
N3B Ni1B N2B 169.55(9) . . y
N3B Ni1B N4B 78.68(10) . . y
N3B Ni1B N5B 94.69(9) . . y
N3B Ni1B N6B 96.72(9) . . y
N4B Ni1B N2B 98.13(9) . . y
N4B Ni1B N5B 93.15(9) . . y
N4B Ni1B N6B 169.69(9) . . y
N5B Ni1B N2B 95.43(9) . . y
N5B Ni1B N6B 77.93(9) . . y
C1B N1B Ni1B 139.02(18) . . ?
C8B N1B Ni1B 113.28(18) . . ?
C8B N1B C1B 106.1(2) . . ?
C9B N2B Ni1B 114.89(18) . . ?
C12B N2B Ni1B 127.8(2) . . ?
C12B N2B C9B 117.2(2) . . ?
C13B N3B Ni1B 139.4(2) . . ?
C19B N3B Ni1B 114.53(19) . . ?
C19B N3B C13B 106.0(2) . . ?
C20B N4B Ni1B 115.89(19) . . ?
C23B N4B Ni1B 126.72(19) . . ?
C23B N4B C20B 117.4(2) . . ?
C25B N5B Ni1B 140.1(2) . . ?
C32B N5B Ni1B 114.18(19) . . ?
C32B N5B C25B 105.7(2) . . ?
C33B N6B Ni1B 115.31(19) . . ?
C36B N6B Ni1B 127.5(2) . . ?
C36B N6B C33B 117.2(3) . . ?
C6B N7B C7B 123.5(2) . . ?
C8B N7B C6B 106.5(2) . . ?
C8B N7B C7B 129.8(2) . . ?
C11B N8B C12B 115.5(3) . . ?
C18B N9B C24B 123.8(3) . . ?
C19B N9B C18B 106.6(3) . . ?
C19B N9B C24B 129.4(3) . . ?
C23B N10B C22B 115.5(3) . . ?
C30B N11B C31B 124.6(3) . . ?
C32B N11B C30B 106.4(2) . . ?
C32B N11B C31B 129.0(3) . . ?
C35B N12B C36B 115.5(3) . . ?
N1B C1B C2B 131.9(2) . . ?
N1B C1B C6B 108.4(2) . . ?
C2B C1B C6B 119.7(2) . . ?
C1B C2B H2B 121.2 . . ?
C3B C2B C1B 117.6(3) . . ?
C3B C2B H2B 121.2 . . ?
C2B C3B H3B 119.1 . . ?
C2B C3B C4B 121.8(3) . . ?
C4B C3B H3B 119.1 . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B C3B 121.7(3) . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B H5B 121.7 . . ?
C4B C5B C6B 116.7(3) . . ?
C6B C5B H5B 121.7 . . ?
N7B C6B C1B 106.1(2) . . ?
N7B C6B C5B 131.3(3) . . ?
C5B C6B C1B 122.6(3) . . ?
N7B C7B H7BA 109.5 . . ?
N7B C7B H7BB 109.5 . . ?
N7B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1B C8B N7B 112.7(2) . . ?
N1B C8B C9B 118.3(2) . . ?
N7B C8B C9B 128.8(2) . . ?
N2B C9B C8B 112.3(2) . . ?
N2B C9B C10B 120.8(3) . . ?
C10B C9B C8B 126.8(3) . . ?
C9B C10B H10B 121.6 . . ?
C9B C10B C11B 116.9(3) . . ?
C11B C10B H10B 121.6 . . ?
N8B C11B C10B 123.4(3) . . ?
N8B C11B H11B 118.3 . . ?
C10B C11B H11B 118.3 . . ?
N2B C12B H12B 116.9 . . ?
N8B C12B N2B 126.2(3) . . ?
N8B C12B H12B 116.9 . . ?
N3B C13B C14B 131.1(3) . . ?
N3B C13B C18B 108.0(3) . . ?
C14B C13B C18B 120.9(3) . . ?
C13B C14B H14B 121.7 . . ?
C15B C14B C13B 116.7(3) . . ?
C15B C14B H14B 121.7 . . ?
C14B C15B H15B 118.9 . . ?
C14B C15B C16B 122.2(4) . . ?
C16B C15B H15B 118.9 . . ?
C15B C16B H16B 118.9 . . ?
C17B C16B C15B 122.1(3) . . ?
C17B C16B H16B 118.9 . . ?
C16B C17B H17B 121.7 . . ?
C16B C17B C18B 116.7(3) . . ?
C18B C17B H17B 121.7 . . ?
N9B C18B C13B 106.8(3) . . ?
N9B C18B C17B 131.7(3) . . ?
C13B C18B C17B 121.5(3) . . ?
N3B C19B N9B 112.4(3) . . ?
N3B C19B C20B 118.2(2) . . ?
N9B C19B C20B 129.2(3) . . ?
N4B C20B C19B 112.1(2) . . ?
N4B C20B C21B 120.0(3) . . ?
C21B C20B C19B 127.9(3) . . ?
C20B C21B H21B 121.3 . . ?
C22B C21B C20B 117.5(3) . . ?
C22B C21B H21B 121.3 . . ?
N10B C22B C21B 123.1(3) . . ?
N10B C22B H22B 118.5 . . ?
C21B C22B H22B 118.5 . . ?
N4B C23B H23B 116.7 . . ?
N10B C23B N4B 126.5(3) . . ?
N10B C23B H23B 116.7 . . ?
N9B C24B H24D 109.5 . . ?
N9B C24B H24E 109.5 . . ?
N9B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N5B C25B C26B 131.7(3) . . ?
N5B C25B C30B 108.7(3) . . ?
C26B C25B C30B 119.6(3) . . ?
C25B C26B H26B 120.9 . . ?
C27B C26B C25B 118.2(3) . . ?
C27B C26B H26B 120.9 . . ?
C26B C27B H27B 119.4 . . ?
C26B C27B C28B 121.2(3) . . ?
C28B C27B H27B 119.4 . . ?
C27B C28B H28B 119.1 . . ?
C29B C28B C27B 121.8(3) . . ?
C29B C28B H28B 119.1 . . ?
C28B C29B H29B 121.7 . . ?
C28B C29B C30B 116.6(3) . . ?
C30B C29B H29B 121.7 . . ?
N11B C30B C25B 106.5(3) . . ?
N11B C30B C29B 130.9(3) . . ?
C25B C30B C29B 122.6(3) . . ?
N11B C31B H31D 109.5 . . ?
N11B C31B H31E 109.5 . . ?
N11B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N5B C32B N11B 112.7(3) . . ?
N5B C32B C33B 119.2(3) . . ?
N11B C32B C33B 128.1(3) . . ?
N6B C33B C32B 113.1(2) . . ?
N6B C33B C34B 120.4(3) . . ?
C34B C33B C32B 126.5(3) . . ?
C33B C34B H34B 121.6 . . ?
C35B C34B C33B 116.8(3) . . ?
C35B C34B H34B 121.6 . . ?
N12B C35B C34B 123.6(3) . . ?
N12B C35B H35B 118.2 . . ?
C34B C35B H35B 118.2 . . ?
N6B C36B H36B 116.9 . . ?
N12B C36B N6B 126.3(3) . . ?
N12B C36B H36B 116.9 . . ?
O1 Cl1 O2 107.0(8) . . ?
O1 Cl1 O3 109.5(11) . . ?
O1 Cl1 O4 112.0(10) . . ?
O2 Cl1 O3 109.9(8) . . ?
O2 Cl1 O4 111.6(9) . . ?
O4 Cl1 O3 106.8(8) . . ?
O5 Cl2 O6 107.4(6) . . ?
O7 Cl2 O5 115.1(7) . . ?
O7 Cl2 O6 107.7(7) . . ?
O7 Cl2 O8 110.0(6) . . ?
O8 Cl2 O5 108.2(5) . . ?
O8 Cl2 O6 108.4(5) . . ?
O10 Cl3 O9 109.13(17) . . ?
O11 Cl3 O9 108.73(16) . . ?
O11 Cl3 O10 110.9(2) . . ?
O11 Cl3 O12 111.2(2) . . ?
O12 Cl3 O9 107.99(18) . . ?
O12 Cl3 O10 108.86(17) . . ?
O13 Cl4 O14 112.4(9) . . ?
O15 Cl4 O13 110.3(9) . . ?
O15 Cl4 O14 105.2(9) . . ?
O16 Cl4 O13 110.5(8) . . ?
O16 Cl4 O14 109.9(9) . . ?
O16 Cl4 O15 108.3(9) . . ?
O17 Cl5 O18 116.6(14) . . ?
O17 Cl5 O19 109.5(13) . . ?
O17 Cl5 O20 109.9(14) . . ?
O18 Cl5 O19 101.6(14) . . ?
O20 Cl5 O18 112.1(15) . . ?
O20 Cl5 O19 106.3(14) . . ?
F1 P1 F3 95.6(8) . . ?
F1 P1 F6 174.8(7) . . ?
F2 P1 F1 94.6(6) . . ?
F2 P1 F3 86.1(8) . . ?
F2 P1 F5 97.9(5) . . ?
F2 P1 F6 89.3(6) . . ?
F3 P1 F6 88.1(8) . . ?
F4 P1 F1 88.7(6) . . ?
F4 P1 F2 169.1(7) . . ?
F4 P1 F3 83.3(8) . . ?
F4 P1 F5 92.6(5) . . ?
F4 P1 F6 88.1(6) . . ?
F5 P1 F1 88.4(5) . . ?
F5 P1 F3 174.2(9) . . ?
F5 P1 F6 87.7(5) . . ?
F8 P2 F7 87.5(6) . . ?
F8 P2 F9 92.8(8) . . ?
F8 P2 F10 88.1(5) . . ?
F8 P2 F11 174.9(8) . . ?
F8 P2 F12 86.8(5) . . ?
F9 P2 F7 93.5(8) . . ?
F9 P2 F10 178.6(8) . . ?
F9 P2 F12 91.4(7) . . ?
F10 P2 F7 85.5(6) . . ?
F11 P2 F7 91.1(7) . . ?
F11 P2 F9 92.3(8) . . ?
F11 P2 F10 86.9(6) . . ?
F11 P2 F12 94.1(6) . . ?
F12 P2 F7 172.7(8) . . ?
F12 P2 F10 89.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 -5.9(6) . . . . ?
Ni1 N1 C1 C6 176.7(3) . . . . ?
Ni1 N1 C8 N7 -177.0(2) . . . . ?
Ni1 N1 C8 C9 6.4(4) . . . . ?
Ni1 N2 C9 C8 -2.3(3) . . . . ?
Ni1 N2 C9 C10 -179.5(2) . . . . ?
Ni1 N2 C12 N8 178.1(2) . . . . ?
Ni1 N3 C13 C14 17.8(5) . . . . ?
Ni1 N3 C13 C18 -161.2(2) . . . . ?
Ni1 N3 C19 N9 165.80(19) . . . . ?
Ni1 N3 C19 C20 -12.6(3) . . . . ?
Ni1 N4 C20 C19 0.0(3) . . . . ?
Ni1 N4 C20 C21 -179.3(2) . . . . ?
Ni1 N4 C23 N10 177.7(3) . . . . ?
Ni1 N5 C25 C26 -18.4(5) . . . . ?
Ni1 N5 C25 C30 162.9(2) . . . . ?
Ni1 N5 C32 N11 -167.35(19) . . . . ?
Ni1 N5 C32 C33 12.3(3) . . . . ?
Ni1 N6 C33 C32 9.2(3) . . . . ?
Ni1 N6 C33 C34 -168.8(2) . . . . ?
Ni1 N6 C36 N12 170.5(3) . . . . ?
N1 C1 C2 C3 -178.1(4) . . . . ?
N1 C1 C6 N7 0.0(4) . . . . ?
N1 C1 C6 C5 179.4(4) . . . . ?
N1 C8 C9 N2 -2.6(4) . . . . ?
N1 C8 C9 C10 174.4(3) . . . . ?
N2 C9 C10 C11 0.5(4) . . . . ?
N3 C13 C14 C15 -176.0(3) . . . . ?
N3 C13 C18 N9 -0.5(3) . . . . ?
N3 C13 C18 C17 176.6(3) . . . . ?
N3 C19 C20 N4 8.4(4) . . . . ?
N3 C19 C20 C21 -172.4(3) . . . . ?
N4 C20 C21 C22 0.7(5) . . . . ?
N5 C25 C26 C27 -179.4(3) . . . . ?
N5 C25 C30 N11 1.4(3) . . . . ?
N5 C25 C30 C29 -177.4(3) . . . . ?
N5 C32 C33 N6 -14.5(4) . . . . ?
N5 C32 C33 C34 163.3(3) . . . . ?
N6 C33 C34 C35 -4.3(5) . . . . ?
N7 C8 C9 N2 -178.5(3) . . . . ?
N7 C8 C9 C10 -1.5(5) . . . . ?
N9 C19 C20 N4 -169.8(3) . . . . ?
N9 C19 C20 C21 9.5(5) . . . . ?
N11 C32 C33 N6 165.1(3) . . . . ?
N11 C32 C33 C34 -17.1(5) . . . . ?
C1 N1 C8 N7 0.9(4) . . . . ?
C1 N1 C8 C9 -175.7(3) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C1 C6 N7 -177.7(3) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 N7 177.8(4) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C6 N7 C8 N1 -0.9(4) . . . . ?
C6 N7 C8 C9 175.2(3) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
C7 N7 C6 C1 -176.4(3) . . . . ?
C7 N7 C6 C5 4.4(7) . . . . ?
C7 N7 C8 N1 175.8(3) . . . . ?
C7 N7 C8 C9 -8.1(6) . . . . ?
C8 N1 C1 C2 176.8(4) . . . . ?
C8 N1 C1 C6 -0.6(4) . . . . ?
C8 N7 C6 C1 0.5(4) . . . . ?
C8 N7 C6 C5 -178.8(4) . . . . ?
C8 C9 C10 C11 -176.3(3) . . . . ?
C9 N2 C12 N8 -3.3(4) . . . . ?
C9 C10 C11 N8 -1.6(5) . . . . ?
C11 N8 C12 N2 2.3(4) . . . . ?
C12 N2 C9 C8 179.0(2) . . . . ?
C12 N2 C9 C10 1.8(4) . . . . ?
C12 N8 C11 C10 0.3(4) . . . . ?
C13 N3 C19 N9 -1.4(3) . . . . ?
C13 N3 C19 C20 -179.8(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C13 C18 N9 -179.6(3) . . . . ?
C14 C13 C18 C17 -2.4(4) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 N9 176.7(3) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C18 N9 C19 N3 1.0(3) . . . . ?
C18 N9 C19 C20 179.3(3) . . . . ?
C18 C13 C14 C15 2.8(4) . . . . ?
C19 N3 C13 C14 -179.9(3) . . . . ?
C19 N3 C13 C18 1.1(3) . . . . ?
C19 N9 C18 C13 -0.3(3) . . . . ?
C19 N9 C18 C17 -177.1(3) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
C20 N4 C23 N10 -2.4(5) . . . . ?
C20 C21 C22 N10 -1.0(6) . . . . ?
C22 N10 C23 N4 2.1(5) . . . . ?
C23 N4 C20 C19 -179.9(3) . . . . ?
C23 N4 C20 C21 0.8(4) . . . . ?
C23 N10 C22 C21 -0.3(5) . . . . ?
C24 N9 C18 C13 -179.1(3) . . . . ?
C24 N9 C18 C17 4.1(5) . . . . ?
C24 N9 C19 N3 179.8(3) . . . . ?
C24 N9 C19 C20 -1.9(5) . . . . ?
C25 N5 C32 N11 2.1(3) . . . . ?
C25 N5 C32 C33 -178.2(2) . . . . ?
C25 C26 C27 C28 -2.8(6) . . . . ?
C26 C25 C30 N11 -177.5(3) . . . . ?
C26 C25 C30 C29 3.8(5) . . . . ?
C26 C27 C28 C29 3.7(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 N11 178.7(3) . . . . ?
C28 C29 C30 C25 -2.9(5) . . . . ?
C30 N11 C32 N5 -1.3(3) . . . . ?
C30 N11 C32 C33 179.1(3) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C31 N11 C30 C25 -176.2(3) . . . . ?
C31 N11 C30 C29 2.4(6) . . . . ?
C31 N11 C32 N5 174.5(3) . . . . ?
C31 N11 C32 C33 -5.1(5) . . . . ?
C32 N5 C25 C26 176.6(3) . . . . ?
C32 N5 C25 C30 -2.1(3) . . . . ?
C32 N11 C30 C25 -0.1(3) . . . . ?
C32 N11 C30 C29 178.5(4) . . . . ?
C32 C33 C34 C35 178.1(3) . . . . ?
C33 N6 C36 N12 -2.8(5) . . . . ?
C33 C34 C35 N12 0.2(6) . . . . ?
C35 N12 C36 N6 -1.1(6) . . . . ?
C36 N6 C33 C32 -176.6(3) . . . . ?
C36 N6 C33 C34 5.5(4) . . . . ?
C36 N12 C35 C34 2.4(6) . . . . ?
Ni1B N1B C1B C2B -19.9(5) . . . . ?
Ni1B N1B C1B C6B 162.3(2) . . . . ?
Ni1B N1B C8B N7B -166.37(18) . . . . ?
Ni1B N1B C8B C9B 17.8(3) . . . . ?
Ni1B N2B C9B C8B -9.8(3) . . . . ?
Ni1B N2B C9B C10B 174.0(2) . . . . ?
Ni1B N2B C12B N8B -175.7(2) . . . . ?
Ni1B N3B C13B C14B 6.3(5) . . . . ?
Ni1B N3B C13B C18B -176.4(2) . . . . ?
Ni1B N3B C19B N9B 176.18(18) . . . . ?
Ni1B N3B C19B C20B -8.6(3) . . . . ?
Ni1B N4B C20B C19B -0.6(3) . . . . ?
Ni1B N4B C20B C21B 177.5(2) . . . . ?
Ni1B N4B C23B N10B -178.6(2) . . . . ?
Ni1B N5B C25B C26B 2.5(6) . . . . ?
Ni1B N5B C25B C30B -176.6(2) . . . . ?
Ni1B N5B C32B N11B 177.7(2) . . . . ?
Ni1B N5B C32B C33B -3.3(3) . . . . ?
Ni1B N6B C33B C32B 4.9(3) . . . . ?
Ni1B N6B C33B C34B -176.2(2) . . . . ?
Ni1B N6B C36B N12B 179.7(2) . . . . ?
N1B C1B C2B C3B -178.2(3) . . . . ?
N1B C1B C6B N7B 0.4(3) . . . . ?
N1B C1B C6B C5B 179.1(3) . . . . ?
N1B C8B C9B N2B -5.3(4) . . . . ?
N1B C8B C9B C10B 170.7(3) . . . . ?
N2B C9B C10B C11B 2.4(4) . . . . ?
N3B C13B C14B C15B 177.8(3) . . . . ?
N3B C13B C18B N9B -0.5(3) . . . . ?
N3B C13B C18B C17B -179.4(3) . . . . ?
N3B C19B C20B N4B 6.1(4) . . . . ?
N3B C19B C20B C21B -171.8(3) . . . . ?
N4B C20B C21B C22B 2.0(4) . . . . ?
N5B C25B C26B C27B -178.8(3) . . . . ?
N5B C25B C30B N11B 0.1(4) . . . . ?
N5B C25B C30B C29B 178.7(3) . . . . ?
N5B C32B C33B N6B -1.1(4) . . . . ?
N5B C32B C33B C34B -179.9(3) . . . . ?
N6B C33B C34B C35B -4.4(5) . . . . ?
N7B C8B C9B N2B 179.7(3) . . . . ?
N7B C8B C9B C10B -4.4(5) . . . . ?
N9B C19B C20B N4B -179.6(3) . . . . ?
N9B C19B C20B C21B 2.5(5) . . . . ?
N11B C32B C33B N6B 177.8(3) . . . . ?
N11B C32B C33B C34B -1.0(5) . . . . ?
C1B N1B C8B N7B 2.2(3) . . . . ?
C1B N1B C8B C9B -173.6(2) . . . . ?
C1B C2B C3B C4B 0.1(4) . . . . ?
C2B C1B C6B N7B -177.7(2) . . . . ?
C2B C1B C6B C5B 0.9(4) . . . . ?
C2B C3B C4B C5B 0.2(5) . . . . ?
C3B C4B C5B C6B 0.0(4) . . . . ?
C4B C5B C6B N7B 177.6(3) . . . . ?
C4B C5B C6B C1B -0.6(4) . . . . ?
C6B N7B C8B N1B -1.9(3) . . . . ?
C6B N7B C8B C9B 173.3(3) . . . . ?
C6B C1B C2B C3B -0.6(4) . . . . ?
C7B N7B C6B C1B -174.6(3) . . . . ?
C7B N7B C6B C5B 6.9(5) . . . . ?
C7B N7B C8B N1B 173.2(3) . . . . ?
C7B N7B C8B C9B -11.6(5) . . . . ?
C8B N1B C1B C2B 176.3(3) . . . . ?
C8B N1B C1B C6B -1.5(3) . . . . ?
C8B N7B C6B C1B 0.8(3) . . . . ?
C8B N7B C6B C5B -177.6(3) . . . . ?
C8B C9B C10B C11B -173.2(3) . . . . ?
C9B N2B C12B N8B -0.1(4) . . . . ?
C9B C10B C11B N8B -0.5(5) . . . . ?
C11B N8B C12B N2B 1.9(4) . . . . ?
C12B N2B C9B C8B 174.1(2) . . . . ?
C12B N2B C9B C10B -2.2(4) . . . . ?
C12B N8B C11B C10B -1.5(4) . . . . ?
C13B N3B C19B N9B -2.5(3) . . . . ?
C13B N3B C19B C20B 172.7(2) . . . . ?
C13B C14B C15B C16B 0.3(5) . . . . ?
C14B C13B C18B N9B 177.1(3) . . . . ?
C14B C13B C18B C17B -1.8(5) . . . . ?
C14B C15B C16B C17B -0.6(5) . . . . ?
C15B C16B C17B C18B -0.4(5) . . . . ?
C16B C17B C18B N9B -177.1(3) . . . . ?
C16B C17B C18B C13B 1.5(5) . . . . ?
C18B N9B C19B N3B 2.2(3) . . . . ?
C18B N9B C19B C20B -172.3(3) . . . . ?
C18B C13B C14B C15B 0.9(4) . . . . ?
C19B N3B C13B C14B -175.5(3) . . . . ?
C19B N3B C13B C18B 1.8(3) . . . . ?
C19B N9B C18B C13B -1.0(3) . . . . ?
C19B N9B C18B C17B 177.8(3) . . . . ?
C19B C20B C21B C22B 179.7(3) . . . . ?
C20B N4B C23B N10B 1.3(4) . . . . ?
C20B C21B C22B N10B -0.2(5) . . . . ?
C22B N10B C23B N4B 0.4(5) . . . . ?
C23B N4B C20B C19B 179.4(2) . . . . ?
C23B N4B C20B C21B -2.5(4) . . . . ?
C23B N10B C22B C21B -0.9(5) . . . . ?
C24B N9B C18B C13B 176.3(3) . . . . ?
C24B N9B C18B C17B -4.9(5) . . . . ?
C24B N9B C19B N3B -174.9(3) . . . . ?
C24B N9B C19B C20B 10.5(5) . . . . ?
C25B N5B C32B N11B 0.1(3) . . . . ?
C25B N5B C32B C33B 179.2(3) . . . . ?
C25B C26B C27B C28B 0.0(5) . . . . ?
C26B C25B C30B N11B -179.1(3) . . . . ?
C26B C25B C30B C29B -0.5(5) . . . . ?
C26B C27B C28B C29B -0.1(6) . . . . ?
C27B C28B C29B C30B -0.1(6) . . . . ?
C28B C29B C30B N11B 178.7(3) . . . . ?
C28B C29B C30B C25B 0.4(5) . . . . ?
C30B N11B C32B N5B -0.1(4) . . . . ?
C30B N11B C32B C33B -179.0(3) . . . . ?
C30B C25B C26B C27B 0.3(5) . . . . ?
C31B N11B C30B C25B -178.7(3) . . . . ?
C31B N11B C30B C29B 2.9(6) . . . . ?
C31B N11B C32B N5B 178.5(3) . . . . ?
C31B N11B C32B C33B -0.4(5) . . . . ?
C32B N5B C25B C26B 179.0(3) . . . . ?
C32B N5B C25B C30B -0.2(3) . . . . ?
C32B N11B C30B C25B 0.0(3) . . . . ?
C32B N11B C30B C29B -178.5(4) . . . . ?
C32B C33B C34B C35B 174.3(3) . . . . ?
C33B N6B C36B N12B -0.2(4) . . . . ?
C33B C34B C35B N12B 1.7(5) . . . . ?
C35B N12B C36B N6B -2.4(5) . . . . ?
C36B N6B C33B C32B -175.1(3) . . . . ?
C36B N6B C33B C34B 3.7(4) . . . . ?
C36B N12B C35B C34B 1.6(5) . . . . ?

_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 0.016 0.352 0.913 88.6 24.0 '1 C2H3N'
2 -0.016 0.648 0.087 88.6 24.0 '1 C2H3N'
3 0.484 0.852 0.587 88.6 24.0 '1 C2H3N'
4 0.516 0.148 0.413 88.6 24.0 '1 C2H3N'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_full_min 0.897
####################################################################### 
# 
# 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_11_NiL7BF4
_database_code_depnum_ccdc_archive 'CCDC 2041628'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2020-10-30 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 N12 Ni, 2(B F4), C H4 O, 0.5(C2 H3 N)'
_chemical_formula_sum            'C38 H35.50 B2 F8 N12.50 Ni O'
_chemical_formula_weight         915.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37.5 H34 B2 F8 N12 Ni O1.5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6311(2)
_cell_length_b                   12.8430(2)
_cell_length_c                   14.99232(18)
_cell_angle_alpha                94.6407(12)
_cell_angle_beta                 100.7070(12)
_cell_angle_gamma                113.7978(17)
_cell_volume                     1982.93(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24192
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.1760
_cell_measurement_theta_min      3.0250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             938
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 3 0.0743
-2 5 -3 0.0703
-1 4 5 0.0923
1 0 -1 0.0254
-1 0 1 0.0234
0 0 1 0.0904
0 0 -1 0.0621

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9931 -4.9962 2.9940 -0.1316 0.3773 0.5244
-1.9931 4.9962 -2.9940 0.1316 -0.3773 -0.5244
-0.9950 4.0009 4.9972 0.2570 -0.6530 0.2957
0.9993 -0.0017 -0.9981 -0.1511 -0.0314 -0.0451
-0.9993 0.0017 0.9981 0.1511 0.0314 0.0451
-0.0000 0.0006 0.9989 0.0303 -0.0415 0.0928
0.0000 -0.0006 -0.9989 -0.0303 0.0415 -0.0928

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34638
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Arc
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -13.00   0.50    0.50    --  -52.43 125.00 -30.00   72
  2  ω    -44.00 -18.00   0.50    0.50    --  -52.43 125.00-120.00   52
  3  ω     34.00  59.00   0.50    0.50    --   28.00  78.00   0.34   50
  4  ω     44.00  69.00   0.50    0.50    --   36.00  74.00 175.48   50
  5  ω    -93.00 -24.00   0.50    0.50    --  -52.43 -15.00  60.00  138
  6  ω    -65.00 -40.00   0.50    0.50    --  -28.00 -66.00 -34.87   50
  7  ω     37.00  62.00   0.50    0.50    --   75.25 -60.00 -75.17   50
  8  ω     44.00  99.00   0.50    0.50    --   69.88  15.00 -90.00  110
  9  ω     92.00 118.00   0.50    0.50    --   75.25  37.00 -49.50   52
 10  ω     83.00 109.00   0.50    0.50    --   75.25   6.00 -85.55   52
 11  ω     48.00  73.00   0.50    0.50    --   75.25  11.00-166.65   50
 12  ω     51.00  81.00   0.50    0.50    --   75.25   6.00 -85.55   60
 13  ω     64.00 117.00   0.50    0.50    --   75.25  21.00 -58.77  106
 14  ω     78.00 110.00   0.50    0.50    --   75.25   2.00  38.12   64
 15  ω     43.00  72.00   0.50    0.50    --   75.25   2.00  38.12   58
 16  ω     52.00  83.00   0.50    0.50    --   69.88   0.00  60.00   62
 17  ω     90.00 115.00   0.50    0.50    --   75.25  47.00  47.61   50
 18  ω     90.00 115.00   0.50    0.50    --   75.25  47.00 122.13   50
 19  ω     45.00  91.00   0.50    0.50    --   75.25   3.00 133.90   92
 20  ω     37.00 100.00   0.50    0.50    --   69.88   0.00 150.00  126
 21  ω     67.00 116.00   0.50    0.50    --   75.25  22.00 164.73   98
 22  ω     82.00 112.00   0.50    0.50    --   75.25  21.00  81.34   60
 23  ω     53.00  89.00   0.50    0.50    --   75.25  13.00  90.76   72
 24  ω     51.00  99.00   0.50    0.50    --   75.25   8.00  14.55   96
 25  ω     89.00 114.00   0.50    0.50    --   75.25  23.00-154.95   50
 26  ω     41.00  94.00   0.50    0.50    --   68.73-125.00 150.00  106
 27  ω     41.00  92.00   0.50    0.50    --   68.73-125.00  90.00  102
 28  ω     37.00  95.00   0.50    0.50    --   69.88-125.00  30.00  116
 29  ω     67.00  94.00   0.50    0.50    --   75.25-131.00  88.28   54
 30  ω     38.00  63.00   0.50    0.50    --   75.25-104.00  84.80   50
 31  ω     57.00 116.00   0.50    0.50    --   75.25-162.00 153.09  118
 32  ω     53.00  88.00   0.50    0.50    --   69.88-125.00 -30.00   70
 33  ω     68.00  97.00   0.50    0.50    --   75.25-118.00 -15.73   58
 34  ω     36.00  68.00   0.50    0.50    --   68.73-125.00 -60.00   64
 35  ω     36.00  95.00   0.50    0.50    --   69.88-125.00 -90.00  118
 36  ω     70.00  98.00   0.50    0.50    --   75.25-161.00-168.36   56
 37  ω     51.00 109.00   0.50    0.50    --   75.25-140.00-156.63  116
 38  ω     35.00  96.00   0.50    0.50    --   75.25-117.00-161.61  122
 39  ω     41.00  67.00   0.50    0.50    --   75.25 -92.00-160.72   52
 40  ω     41.00  67.00   0.50    0.50    --   75.25-115.00-122.99   52
 41  ω     45.00  96.00   0.50    0.50    --   75.25-116.00-110.54  102
 42  ω     41.00  92.00   0.50    0.50    --   75.25-111.00 -64.22  102
 43  ω     47.00  96.00   0.50    0.50    --   75.25-116.00-142.08   98
 44  ω     52.00  87.00   0.50    0.50    --   75.25-119.00  38.17   70
 45  ω     48.00 103.00   0.50    0.50    --   75.25-129.00  29.01  110
 46  ω     69.00  94.00   0.50    0.50    --   75.25-114.00 115.26   50
 47  ω     73.00 101.00   0.50    0.50    --   75.25-127.00 149.63   56
 48  ω     62.00 103.00   0.50    0.50    --   75.25-150.00  31.88   82
 49  ω     67.00 101.00   0.50    0.50    --   75.25-127.00  57.76   68
 50  ω     39.00  64.00   0.50    0.50    --   75.25-118.00 -15.73   50
 51  ω     62.00  96.00   0.50    0.50    --   75.25-116.00  86.16   68
 52  ω     60.00 104.00   0.50    0.50    --   75.25-131.00 -76.26   88
 53  ω     48.00  73.00   0.50    0.50    --   75.25-106.00-132.40   50
 54  ω     51.00  76.00   0.50    0.50    --   75.25-110.00-178.39   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1208950000
_diffrn_orient_matrix_UB_12      -0.0037097000
_diffrn_orient_matrix_UB_13      0.0303324000
_diffrn_orient_matrix_UB_21      -0.0731347000
_diffrn_orient_matrix_UB_22      -0.1295698000
_diffrn_orient_matrix_UB_23      -0.0415071000
_diffrn_orient_matrix_UB_31      0.0476104000
_diffrn_orient_matrix_UB_32      -0.0302961000
_diffrn_orient_matrix_UB_33      0.0929111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6951
_reflns_number_total             7887
_reflns_odcompleteness_completeness 97.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.121
_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)+(0.0803P)²+1.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(N37) = Uiso(C37)
3. Others
 Fixed Sof: C2S(0.5) N37(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C1S(H1SA,H1SB,
 H1SC), C37(H37A,H37B,H37C)
4.c Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.36118(3) 0.71795(3) 0.73789(2) 0.02241(12) Uani 1 1 d . . . . .
N1 N 0.35634(17) 0.64435(15) 0.85500(12) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.24646(18) 0.50838(15) 0.92944(12) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.17818(17) 0.57396(15) 0.69900(12) 0.0240(4) Uani 1 1 d . . . . .
N4 N -0.03288(19) 0.46740(17) 0.60201(14) 0.0335(4) Uani 1 1 d . . . . .
N5 N 0.33609(17) 0.78883(15) 0.61917(12) 0.0249(4) Uani 1 1 d . . . . .
N6 N 0.27490(18) 0.91275(16) 0.55108(13) 0.0278(4) Uani 1 1 d . . . . .
N7 N 0.27081(16) 0.82064(15) 0.77564(12) 0.0245(4) Uani 1 1 d . . . . .
N8 N 0.20659(19) 0.91423(17) 0.88685(14) 0.0333(4) Uani 1 1 d . . . . .
N9 N 0.54672(17) 0.85105(15) 0.78197(12) 0.0250(4) Uani 1 1 d . . . . .
N10 N 0.75012(17) 0.92045(15) 0.76670(13) 0.0272(4) Uani 1 1 d . . . . .
N11 N 0.47139(17) 0.63857(15) 0.69344(13) 0.0261(4) Uani 1 1 d . . . . .
N12 N 0.5007(2) 0.47913(18) 0.62774(18) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.4366(2) 0.65621(18) 0.93943(15) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.5658(2) 0.7329(2) 0.97906(17) 0.0336(5) Uani 1 1 d . . . . .
H2 H 0.614089 0.790691 0.947843 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6198(2) 0.7210(2) 1.06499(18) 0.0395(6) Uani 1 1 d . . . . .
H3 H 0.707767 0.770941 1.093131 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5489(3) 0.6370(2) 1.11259(17) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.589924 0.632894 1.172344 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4221(3) 0.5609(2) 1.07534(17) 0.0363(5) Uani 1 1 d . . . . .
H5 H 0.374105 0.504432 1.107655 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3679(2) 0.57121(19) 0.98711(15) 0.0280(4) Uani 1 1 d . . . . .
C7 C 0.2446(2) 0.55555(17) 0.85209(14) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.1458(3) 0.4055(2) 0.94936(18) 0.0405(6) Uani 1 1 d . . . . .
H8A H 0.074596 0.423171 0.960342 0.061 Uiso 1 1 calc R U . . .
H8B H 0.182349 0.382280 1.004300 0.061 Uiso 1 1 calc R U . . .
H8C H 0.113192 0.342407 0.896753 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1392(2) 0.51972(17) 0.76907(14) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.0123(2) 0.44138(19) 0.75833(16) 0.0299(5) Uani 1 1 d . . . . .
H10 H -0.016803 0.405014 0.807718 0.036 Uiso 1 1 calc R U . . .
C11 C -0.0708(2) 0.4179(2) 0.67282(17) 0.0325(5) Uani 1 1 d . . . . .
H11 H -0.158585 0.364351 0.664074 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0906(2) 0.54460(19) 0.61930(15) 0.0294(4) Uani 1 1 d . . . . .
H12 H 0.118538 0.582103 0.570084 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3677(2) 0.79301(18) 0.53437(15) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.4277(2) 0.73623(19) 0.49055(16) 0.0304(5) Uani 1 1 d . . . . .
H14 H 0.452627 0.682156 0.518220 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4497(2) 0.7614(2) 0.40553(16) 0.0343(5) Uani 1 1 d . . . . .
H15 H 0.491074 0.724491 0.374624 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4119(2) 0.8409(2) 0.36396(17) 0.0356(5) Uani 1 1 d . . . . .
H16 H 0.428681 0.856417 0.305641 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3514(2) 0.8964(2) 0.40552(16) 0.0345(5) Uani 1 1 d . . . . .
H17 H 0.325702 0.949638 0.377124 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3295(2) 0.87115(18) 0.49148(15) 0.0274(4) Uani 1 1 d . . . . .
C19 C 0.2826(2) 0.86222(18) 0.62680(15) 0.0250(4) Uani 1 1 d . . . . .
C20 C 0.2176(3) 0.9938(2) 0.53050(18) 0.0380(5) Uani 1 1 d . . . . .
H20A H 0.132487 0.965695 0.544864 0.057 Uiso 1 1 calc R U . . .
H20B H 0.207992 0.999625 0.465000 0.057 Uiso 1 1 calc R U . . .
H20C H 0.274131 1.070028 0.567895 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2472(2) 0.88466(18) 0.71338(15) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.2017(2) 0.9646(2) 0.73647(17) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.182854 1.009404 0.693495 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1846(2) 0.9768(2) 0.82531(17) 0.0338(5) Uani 1 1 d . . . . .
H23 H 0.155528 1.032882 0.842990 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2471(2) 0.83732(19) 0.85811(15) 0.0288(4) Uani 1 1 d . . . . .
H24 H 0.260497 0.789629 0.900303 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6072(2) 0.96661(18) 0.82035(14) 0.0249(4) Uani 1 1 d . . . . .
C26 C 0.5624(2) 1.03874(19) 0.86364(15) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.476249 1.009676 0.871086 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6474(2) 1.1530(2) 0.89499(16) 0.0331(5) Uani 1 1 d . . . . .
H27 H 0.618812 1.203618 0.923902 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7755(2) 1.1964(2) 0.88509(18) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.831493 1.275684 0.907663 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8221(2) 1.1271(2) 0.84358(17) 0.0352(5) Uani 1 1 d . . . . .
H29 H 0.908757 1.156473 0.837173 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7355(2) 1.01159(19) 0.81145(15) 0.0273(4) Uani 1 1 d . . . . .
C31 C 0.6345(2) 0.82638(18) 0.75105(14) 0.0248(4) Uani 1 1 d . . . . .
C32 C 0.8696(2) 0.9281(2) 0.7431(2) 0.0385(6) Uani 1 1 d . . . . .
H32A H 0.904336 0.883218 0.780176 0.058 Uiso 1 1 calc R U . . .
H32B H 0.933238 1.009084 0.755876 0.058 Uiso 1 1 calc R U . . .
H32C H 0.851147 0.897088 0.677557 0.058 Uiso 1 1 calc R U . . .
C33 C 0.5991(2) 0.70775(18) 0.70679(15) 0.0269(4) Uani 1 1 d . . . . .
C34 C 0.6808(2) 0.6643(2) 0.6809(2) 0.0400(6) Uani 1 1 d . . . . .
H34 H 0.770648 0.711505 0.689590 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6257(3) 0.5484(2) 0.6415(2) 0.0488(7) Uani 1 1 d . . . . .
H35 H 0.680582 0.516663 0.623409 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4290(2) 0.52849(19) 0.65559(17) 0.0327(5) Uani 1 1 d . . . . .
H36 H 0.339492 0.480500 0.647612 0.039 Uiso 1 1 calc R U . . .
F1 F 0.1747(2) 0.32550(15) 0.68346(17) 0.0698(6) Uani 1 1 d . . . . .
F2 F 0.11164(16) 0.19204(15) 0.77552(11) 0.0501(4) Uani 1 1 d . . . . .
F3 F -0.03406(18) 0.19638(16) 0.65585(13) 0.0575(5) Uani 1 1 d . . . . .
F4 F 0.1144(2) 0.13709(17) 0.62956(13) 0.0710(6) Uani 1 1 d . . . . .
B1 B 0.0937(3) 0.2146(2) 0.6869(2) 0.0387(6) Uani 1 1 d . . . . .
F5 F 0.03049(15) 0.32093(15) 0.23859(10) 0.0470(4) Uani 1 1 d . . . . .
F6 F -0.02609(16) 0.36210(15) 0.09668(11) 0.0479(4) Uani 1 1 d . . . . .
F7 F 0.1130(2) 0.27716(15) 0.12283(12) 0.0570(5) Uani 1 1 d . . . . .
F8 F 0.17791(16) 0.46418(15) 0.18478(13) 0.0543(4) Uani 1 1 d . . . . .
B2 B 0.0743(3) 0.3565(3) 0.1608(2) 0.0379(6) Uani 1 1 d . . . . .
O1S O 0.8987(3) 0.8075(2) 0.54862(17) 0.0734(8) Uani 1 1 d . . . . .
H1S H 0.883159 0.822456 0.495383 0.110 Uiso 1 1 calc R U . . .
C1S C 0.9208(4) 0.7084(3) 0.5438(2) 0.0554(8) Uani 1 1 d . . . . .
H1SA H 0.840284 0.641238 0.512592 0.083 Uiso 1 1 calc R U . . .
H1SB H 0.950859 0.697147 0.606226 0.083 Uiso 1 1 calc R U . . .
H1SC H 0.986896 0.717247 0.509141 0.083 Uiso 1 1 calc R U . . .
C2S C 1.0006(15) 0.9895(12) 1.0015(11) 0.0575(16) Uiso 0.5 1 d . . P A -1
N37 N 0.9312(11) 0.9037(10) 1.0247(7) 0.107(2) Uiso 0.5 1 d . . P A -1
C37 C 1.1061(12) 1.0821(11) 1.0084(9) 0.107(2) Uiso 0.5 1 d . . P A -1
H37A H 1.118530 1.095113 0.946692 0.160 Uiso 0.5 1 calc R U P A -1
H37B H 1.179940 1.072529 1.043753 0.160 Uiso 0.5 1 calc R U P A -1
H37C H 1.099338 1.148488 1.040002 0.160 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0595(18) . ?
Ni1 N3 2.1161(18) . ?
Ni1 N5 2.0894(18) . ?
Ni1 N7 2.0936(18) . ?
Ni1 N9 2.0799(18) . ?
Ni1 N11 2.0950(18) . ?
N1 C1 1.383(3) . ?
N1 C7 1.329(3) . ?
N2 C6 1.381(3) . ?
N2 C7 1.352(3) . ?
N2 C8 1.466(3) . ?
N3 C9 1.355(3) . ?
N3 C12 1.331(3) . ?
N4 C11 1.335(3) . ?
N4 C12 1.335(3) . ?
N5 C13 1.387(3) . ?
N5 C19 1.331(3) . ?
N6 C18 1.377(3) . ?
N6 C19 1.359(3) . ?
N6 C20 1.469(3) . ?
N7 C21 1.354(3) . ?
N7 C24 1.335(3) . ?
N8 C23 1.327(3) . ?
N8 C24 1.329(3) . ?
N9 C25 1.378(3) . ?
N9 C31 1.331(3) . ?
N10 C30 1.388(3) . ?
N10 C31 1.360(3) . ?
N10 C32 1.464(3) . ?
N11 C33 1.353(3) . ?
N11 C36 1.330(3) . ?
N12 C35 1.328(4) . ?
N12 C36 1.336(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.406(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C7 C9 1.466(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C18 1.405(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(3) . ?
C19 C21 1.474(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 C30 1.403(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C31 C33 1.469(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
F1 B1 1.366(3) . ?
F2 B1 1.378(3) . ?
F3 B1 1.388(4) . ?
F4 B1 1.385(3) . ?
F5 B2 1.396(3) . ?
F6 B2 1.397(4) . ?
F7 B2 1.392(3) . ?
F8 B2 1.381(3) . ?
O1S H1S 0.8400 . ?
O1S C1S 1.396(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S N37 1.198(17) . ?
C2S C37 1.30(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 78.13(7) . . ?
N1 Ni1 N5 170.87(7) . . ?
N1 Ni1 N7 94.79(7) . . ?
N1 Ni1 N9 98.11(7) . . ?
N1 Ni1 N11 91.91(7) . . ?
N5 Ni1 N3 95.44(7) . . ?
N5 Ni1 N7 78.49(7) . . ?
N5 Ni1 N11 95.46(7) . . ?
N7 Ni1 N3 89.05(7) . . ?
N7 Ni1 N11 170.89(7) . . ?
N9 Ni1 N3 175.31(7) . . ?
N9 Ni1 N5 88.61(7) . . ?
N9 Ni1 N7 94.08(7) . . ?
N9 Ni1 N11 78.84(7) . . ?
N11 Ni1 N3 98.38(7) . . ?
C1 N1 Ni1 139.63(15) . . ?
C7 N1 Ni1 114.50(14) . . ?
C7 N1 C1 105.85(17) . . ?
C6 N2 C8 124.42(19) . . ?
C7 N2 C6 106.86(18) . . ?
C7 N2 C8 128.58(19) . . ?
C9 N3 Ni1 114.64(13) . . ?
C12 N3 Ni1 127.10(15) . . ?
C12 N3 C9 117.14(19) . . ?
C11 N4 C12 115.8(2) . . ?
C13 N5 Ni1 140.33(14) . . ?
C19 N5 Ni1 113.38(14) . . ?
C19 N5 C13 105.97(17) . . ?
C18 N6 C20 123.85(19) . . ?
C19 N6 C18 106.86(17) . . ?
C19 N6 C20 129.3(2) . . ?
C21 N7 Ni1 116.13(14) . . ?
C24 N7 Ni1 125.89(15) . . ?
C24 N7 C21 117.60(18) . . ?
C23 N8 C24 115.4(2) . . ?
C25 N9 Ni1 139.61(15) . . ?
C31 N9 Ni1 112.72(14) . . ?
C31 N9 C25 106.41(18) . . ?
C30 N10 C32 124.99(19) . . ?
C31 N10 C30 106.71(18) . . ?
C31 N10 C32 128.30(19) . . ?
C33 N11 Ni1 115.42(14) . . ?
C36 N11 Ni1 126.78(16) . . ?
C36 N11 C33 117.80(19) . . ?
C35 N12 C36 115.3(2) . . ?
N1 C1 C2 131.3(2) . . ?
N1 C1 C6 108.59(19) . . ?
C2 C1 C6 120.1(2) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116.1(2) . . ?
C6 C5 H5 122.0 . . ?
N2 C6 C1 106.12(18) . . ?
N2 C6 C5 131.3(2) . . ?
C5 C6 C1 122.6(2) . . ?
N1 C7 N2 112.57(18) . . ?
N1 C7 C9 118.85(18) . . ?
N2 C7 C9 128.57(19) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 112.38(18) . . ?
N3 C9 C10 120.67(19) . . ?
C10 C9 C7 127.0(2) . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.3(2) . . ?
C11 C10 H10 121.3 . . ?
N4 C11 C10 122.8(2) . . ?
N4 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 N4 126.2(2) . . ?
N3 C12 H12 116.9 . . ?
N4 C12 H12 116.9 . . ?
N5 C13 C14 131.43(19) . . ?
N5 C13 C18 108.38(18) . . ?
C14 C13 C18 120.2(2) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117.0(2) . . ?
C18 C17 H17 121.5 . . ?
N6 C18 C13 106.49(19) . . ?
N6 C18 C17 131.5(2) . . ?
C17 C18 C13 122.0(2) . . ?
N5 C19 N6 112.28(19) . . ?
N5 C19 C21 119.39(19) . . ?
N6 C19 C21 128.22(19) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 112.47(18) . . ?
N7 C21 C22 120.1(2) . . ?
C22 C21 C19 127.3(2) . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 117.0(2) . . ?
C23 C22 H22 121.5 . . ?
N8 C23 C22 123.5(2) . . ?
N8 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N7 C24 H24 116.9 . . ?
N8 C24 N7 126.2(2) . . ?
N8 C24 H24 116.9 . . ?
N9 C25 C26 131.5(2) . . ?
N9 C25 C30 108.72(19) . . ?
C30 C25 C26 119.8(2) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 H26 121.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.6(2) . . ?
C30 C29 H29 121.7 . . ?
N10 C30 C25 106.15(18) . . ?
N10 C30 C29 131.3(2) . . ?
C29 C30 C25 122.6(2) . . ?
N9 C31 N10 112.01(18) . . ?
N9 C31 C33 119.42(18) . . ?
N10 C31 C33 128.56(19) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 112.69(18) . . ?
N11 C33 C34 120.3(2) . . ?
C34 C33 C31 127.0(2) . . ?
C33 C34 H34 121.6 . . ?
C33 C34 C35 116.9(2) . . ?
C35 C34 H34 121.6 . . ?
N12 C35 C34 123.7(2) . . ?
N12 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
N11 C36 N12 126.0(2) . . ?
N11 C36 H36 117.0 . . ?
N12 C36 H36 117.0 . . ?
F1 B1 F2 111.2(2) . . ?
F1 B1 F3 109.9(2) . . ?
F1 B1 F4 110.4(3) . . ?
F2 B1 F3 108.8(2) . . ?
F2 B1 F4 109.3(2) . . ?
F4 B1 F3 107.2(2) . . ?
F5 B2 F6 109.2(2) . . ?
F7 B2 F5 108.9(2) . . ?
F7 B2 F6 110.0(2) . . ?
F8 B2 F5 110.1(2) . . ?
F8 B2 F6 109.3(2) . . ?
F8 B2 F7 109.3(2) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N37 C2S C37 155.9(16) . . ?
C2S C37 H37A 109.5 . . ?
C2S C37 H37B 109.5 . . ?
C2S C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 0.1(4) . . . . ?
Ni1 N1 C1 C6 -178.51(16) . . . . ?
Ni1 N1 C7 N2 178.74(14) . . . . ?
Ni1 N1 C7 C9 -0.1(2) . . . . ?
Ni1 N3 C9 C7 -13.5(2) . . . . ?
Ni1 N3 C9 C10 165.97(16) . . . . ?
Ni1 N3 C12 N4 -166.38(17) . . . . ?
Ni1 N5 C13 C14 6.2(4) . . . . ?
Ni1 N5 C13 C18 -173.15(17) . . . . ?
Ni1 N5 C19 N6 176.03(14) . . . . ?
Ni1 N5 C19 C21 -0.4(2) . . . . ?
Ni1 N7 C21 C19 4.1(2) . . . . ?
Ni1 N7 C21 C22 -172.58(17) . . . . ?
Ni1 N7 C24 N8 169.96(17) . . . . ?
Ni1 N9 C25 C26 15.2(4) . . . . ?
Ni1 N9 C25 C30 -165.20(17) . . . . ?
Ni1 N9 C31 N10 169.38(14) . . . . ?
Ni1 N9 C31 C33 -10.9(2) . . . . ?
Ni1 N11 C33 C31 0.3(2) . . . . ?
Ni1 N11 C33 C34 179.43(19) . . . . ?
Ni1 N11 C36 N12 -179.9(2) . . . . ?
N1 C1 C2 C3 -178.8(2) . . . . ?
N1 C1 C6 N2 0.5(2) . . . . ?
N1 C1 C6 C5 -179.5(2) . . . . ?
N1 C7 C9 N3 9.2(3) . . . . ?
N1 C7 C9 C10 -170.2(2) . . . . ?
N2 C7 C9 N3 -169.4(2) . . . . ?
N2 C7 C9 C10 11.2(4) . . . . ?
N3 C9 C10 C11 2.4(3) . . . . ?
N5 C13 C14 C15 -178.1(2) . . . . ?
N5 C13 C18 N6 -0.2(2) . . . . ?
N5 C13 C18 C17 178.4(2) . . . . ?
N5 C19 C21 N7 -2.5(3) . . . . ?
N5 C19 C21 C22 173.9(2) . . . . ?
N6 C19 C21 N7 -178.3(2) . . . . ?
N6 C19 C21 C22 -1.9(4) . . . . ?
N7 C21 C22 C23 1.2(3) . . . . ?
N9 C25 C26 C27 -179.6(2) . . . . ?
N9 C25 C30 N10 0.2(2) . . . . ?
N9 C25 C30 C29 179.8(2) . . . . ?
N9 C31 C33 N11 7.2(3) . . . . ?
N9 C31 C33 C34 -171.8(2) . . . . ?
N10 C31 C33 N11 -173.1(2) . . . . ?
N10 C31 C33 C34 7.8(4) . . . . ?
N11 C33 C34 C35 -0.1(4) . . . . ?
C1 N1 C7 N2 0.1(2) . . . . ?
C1 N1 C7 C9 -178.78(18) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C1 C6 N2 -178.2(2) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 N2 178.3(2) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C6 N2 C7 N1 0.3(2) . . . . ?
C6 N2 C7 C9 179.0(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 N1 C1 C2 178.2(2) . . . . ?
C7 N1 C1 C6 -0.4(2) . . . . ?
C7 N2 C6 C1 -0.5(2) . . . . ?
C7 N2 C6 C5 179.5(2) . . . . ?
C7 C9 C10 C11 -178.3(2) . . . . ?
C8 N2 C6 C1 175.5(2) . . . . ?
C8 N2 C6 C5 -4.5(4) . . . . ?
C8 N2 C7 N1 -175.5(2) . . . . ?
C8 N2 C7 C9 3.2(4) . . . . ?
C9 N3 C12 N4 0.8(3) . . . . ?
C9 C10 C11 N4 0.1(3) . . . . ?
C11 N4 C12 N3 1.6(3) . . . . ?
C12 N3 C9 C7 177.80(18) . . . . ?
C12 N3 C9 C10 -2.8(3) . . . . ?
C12 N4 C11 C10 -2.0(3) . . . . ?
C13 N5 C19 N6 1.2(2) . . . . ?
C13 N5 C19 C21 -175.25(18) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C13 C18 N6 -179.6(2) . . . . ?
C14 C13 C18 C17 -1.1(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 N6 178.5(2) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C18 N6 C19 N5 -1.3(2) . . . . ?
C18 N6 C19 C21 174.7(2) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C19 N5 C13 C14 178.8(2) . . . . ?
C19 N5 C13 C18 -0.6(2) . . . . ?
C19 N6 C18 C13 0.9(2) . . . . ?
C19 N6 C18 C17 -177.5(2) . . . . ?
C19 C21 C22 C23 -174.9(2) . . . . ?
C20 N6 C18 C13 -177.5(2) . . . . ?
C20 N6 C18 C17 4.1(4) . . . . ?
C20 N6 C19 N5 176.9(2) . . . . ?
C20 N6 C19 C21 -7.0(4) . . . . ?
C21 N7 C24 N8 -2.6(3) . . . . ?
C21 C22 C23 N8 -1.7(4) . . . . ?
C23 N8 C24 N7 2.2(3) . . . . ?
C24 N7 C21 C19 177.42(18) . . . . ?
C24 N7 C21 C22 0.7(3) . . . . ?
C24 N8 C23 C22 0.1(3) . . . . ?
C25 N9 C31 N10 -0.4(2) . . . . ?
C25 N9 C31 C33 179.32(18) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C25 C30 N10 179.83(19) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 N10 179.5(2) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C30 N10 C31 N9 0.5(2) . . . . ?
C30 N10 C31 C33 -179.2(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C31 N9 C25 C26 -179.5(2) . . . . ?
C31 N9 C25 C30 0.1(2) . . . . ?
C31 N10 C30 C25 -0.4(2) . . . . ?
C31 N10 C30 C29 180.0(2) . . . . ?
C31 C33 C34 C35 178.8(2) . . . . ?
C32 N10 C30 C25 -179.8(2) . . . . ?
C32 N10 C30 C29 0.5(4) . . . . ?
C32 N10 C31 N9 179.9(2) . . . . ?
C32 N10 C31 C33 0.2(4) . . . . ?
C33 N11 C36 N12 -1.1(4) . . . . ?
C33 C34 C35 N12 0.2(5) . . . . ?
C35 N12 C36 N11 1.2(4) . . . . ?
C36 N11 C33 C31 -178.59(19) . . . . ?
C36 N11 C33 C34 0.5(3) . . . . ?
C36 N12 C35 C34 -0.7(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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.778
