# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_kjc196s
_database_code_depnum_ccdc_archive 'CCDC 1958690'
loop_
_audit_author_name
_audit_author_address
'Khetpakorn Chakarawet'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_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        '[(FeMe6tren)2(C6H4O2)][B(C6F5)4]2'
_chemical_formula_moiety         'C30 H64 Fe2 N8 O2, 2(B C24 F20), 2(C4 H8 O)'
_chemical_formula_sum            'C86 H80 B2 F40 Fe2 N8 O4'
_chemical_formula_weight         2182.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Fe Fe 0.3511 0.8892
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                   12.088(2)
_cell_length_b                   12.625(2)
_cell_length_c                   16.135(3)
_cell_angle_alpha                81.857(2)
_cell_angle_beta                 89.421(3)
_cell_angle_gamma                77.548(2)
_cell_volume                     2379.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    46455
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.405
_cell_measurement_theta_min      1.711
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1112 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.9500. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.405
_diffrn_reflns_theta_min         1.711
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10543
_reflns_number_total             13359
_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.
;
_vrf_PLAT230_kjc196s             
;
PROBLEM: Hirshfeld Test Diff for    C1       --C3       .        8.3 s.u.  
RESPONSE: There is an extra electron density near C1, possibly 
attributable to Fe(Me6tren)Br impurity from starting material.
Refinement led to 2% Br occupancy, which was considered
negligible and thus the impurity was not modeled.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+1.8117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1T, C1T, C2T, C3T, C4T, C5T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H3TC)=Sof(H3TD)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(1)
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C3T(H3TC,H3TD),
 C4T(H4TA,H4TB), C5T(H5TA,H5TB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.10320(2) 0.35540(2) 0.74435(2) 0.01527(8) Uani 1 1 d . . . . .
O1 O 0.06418(15) 0.48613(14) 0.66637(11) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.14322(16) 0.22610(15) 0.85877(12) 0.0191(4) Uani 1 1 d . . . . .
N2 N -0.01200(16) 0.43441(16) 0.83720(12) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.06148(18) 0.21289(16) 0.69629(13) 0.0233(4) Uani 1 1 d . . . . .
N4 N 0.28524(16) 0.34716(15) 0.75729(12) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.0366(2) 0.49035(18) 0.58689(13) 0.0196(4) Uani 1 1 d . . . . .
C2 C -0.0812(2) 0.5142(2) 0.56095(15) 0.0250(5) Uani 1 1 d . . . . .
H2 H -0.1381 0.5263 0.6017 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1132(2) 0.4801(2) 0.52284(15) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.1916 0.4686 0.5364 0.030 Uiso 1 1 calc R . . . .
C4 C 0.0940(2) 0.2758(2) 0.93295(14) 0.0244(5) Uani 1 1 d . . . . .
H4A H 0.1460 0.3177 0.9534 0.029 Uiso 1 1 calc R . . . .
H4B H 0.0851 0.2172 0.9785 0.029 Uiso 1 1 calc R . . . .
C5 C -0.0205(2) 0.3517(2) 0.90992(15) 0.0238(5) Uani 1 1 d . . . . .
H5A H -0.0752 0.3080 0.8966 0.029 Uiso 1 1 calc R . . . .
H5B H -0.0492 0.3890 0.9583 0.029 Uiso 1 1 calc R . . . .
C6 C -0.1266(2) 0.4846(2) 0.80075(17) 0.0263(5) Uani 1 1 d . . . . .
H6A H -0.1209 0.5406 0.7532 0.039 Uiso 1 1 calc GR . . . .
H6B H -0.1747 0.5184 0.8434 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.1600 0.4279 0.7816 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.0369(2) 0.5235(2) 0.86156(17) 0.0268(5) Uani 1 1 d . . . . .
H7A H 0.1108 0.4923 0.8893 0.040 Uiso 1 1 calc GR . . . .
H7B H -0.0141 0.5629 0.9001 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.0462 0.5743 0.8115 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.0910(2) 0.13420(18) 0.84587(15) 0.0232(5) Uani 1 1 d . . . . .
H8A H 0.0096 0.1521 0.8593 0.028 Uiso 1 1 calc R . . . .
H8B H 0.1277 0.0677 0.8841 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1036(2) 0.11170(19) 0.75577(16) 0.0262(5) Uani 1 1 d . . . . .
H9A H 0.1844 0.0822 0.7451 0.031 Uiso 1 1 calc R . . . .
H9B H 0.0606 0.0558 0.7467 0.031 Uiso 1 1 calc R . . . .
C10 C 0.1058(3) 0.1976(3) 0.61151(17) 0.0364(6) Uani 1 1 d . . . . .
H10A H 0.0765 0.2640 0.5721 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.0815 0.1353 0.5931 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.1888 0.1832 0.6135 0.055 Uiso 1 1 calc GR . . . .
C11 C -0.0643(2) 0.2369(2) 0.68938(16) 0.0277(5) Uani 1 1 d . . . . .
H11A H -0.0963 0.2445 0.7448 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.0884 0.1767 0.6675 0.042 Uiso 1 1 calc GR . . . .
H11C H -0.0909 0.3052 0.6513 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.26871(19) 0.19259(19) 0.86752(15) 0.0228(5) Uani 1 1 d . . . . .
H12A H 0.2973 0.1357 0.8315 0.027 Uiso 1 1 calc R . . . .
H12B H 0.2901 0.1606 0.9263 0.027 Uiso 1 1 calc R . . . .
C13 C 0.32292(19) 0.2907(2) 0.84263(15) 0.0229(5) Uani 1 1 d . . . . .
H13A H 0.3023 0.3430 0.8834 0.028 Uiso 1 1 calc R . . . .
H13B H 0.4064 0.2655 0.8443 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3075(2) 0.4597(2) 0.74547(17) 0.0262(5) Uani 1 1 d . . . . .
H14A H 0.2794 0.4975 0.6899 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.3891 0.4553 0.7501 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.2685 0.5005 0.7886 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.3481(2) 0.2870(2) 0.69307(16) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.3374 0.2115 0.7013 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.4289 0.2866 0.6981 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.3195 0.3231 0.6372 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.52906(18) 0.78901(18) 0.79368(14) 0.0124(4) Uani 1 1 d . . . . .
F12B F 0.32752(11) 0.92596(11) 0.68343(8) 0.0216(3) Uani 1 1 d . . . . .
F13B F 0.32449(13) 0.96535(13) 0.51820(9) 0.0325(3) Uani 1 1 d . . . . .
F14B F 0.50537(15) 0.87679(14) 0.42838(9) 0.0351(4) Uani 1 1 d . . . . .
F15B F 0.69309(14) 0.74813(14) 0.51171(9) 0.0333(4) Uani 1 1 d . . . . .
F16B F 0.69975(11) 0.70853(11) 0.67889(8) 0.0212(3) Uani 1 1 d . . . . .
F22B F 0.78082(11) 0.71946(10) 0.85415(9) 0.0220(3) Uani 1 1 d . . . . .
F23B F 0.91817(11) 0.85429(13) 0.86226(9) 0.0271(3) Uani 1 1 d . . . . .
F24B F 0.84339(13) 1.07459(12) 0.82243(10) 0.0288(3) Uani 1 1 d . . . . .
F25B F 0.62378(13) 1.15738(11) 0.76974(10) 0.0299(3) Uani 1 1 d . . . . .
F26B F 0.48199(11) 1.02393(10) 0.76123(9) 0.0195(3) Uani 1 1 d . . . . .
F32B F 0.54169(11) 0.58093(10) 0.70966(8) 0.0205(3) Uani 1 1 d . . . . .
F33B F 0.59842(13) 0.37708(11) 0.78594(10) 0.0300(3) Uani 1 1 d . . . . .
F34B F 0.65174(15) 0.33279(12) 0.95205(11) 0.0379(4) Uani 1 1 d . . . . .
F35B F 0.65618(14) 0.50092(12) 1.04069(9) 0.0318(3) Uani 1 1 d . . . . .
F36B F 0.60251(12) 0.70821(11) 0.96514(8) 0.0207(3) Uani 1 1 d . . . . .
F42B F 0.46772(11) 0.93738(11) 0.93174(8) 0.0196(3) Uani 1 1 d . . . . .
F43B F 0.27654(12) 0.96217(12) 1.01497(9) 0.0254(3) Uani 1 1 d . . . . .
F44B F 0.11144(12) 0.85667(12) 0.98235(9) 0.0271(3) Uani 1 1 d . . . . .
F45B F 0.14283(11) 0.72504(12) 0.85930(10) 0.0279(3) Uani 1 1 d . . . . .
F46B F 0.33152(11) 0.70421(11) 0.76993(8) 0.0204(3) Uani 1 1 d . . . . .
C11B C 0.51289(17) 0.81128(16) 0.69076(13) 0.0138(4) Uani 1 1 d . . . . .
C12B C 0.42083(18) 0.87710(17) 0.64481(13) 0.0166(4) Uani 1 1 d . . . . .
C13B C 0.4160(2) 0.90005(19) 0.55804(14) 0.0215(4) Uani 1 1 d . . . . .
C14B C 0.5079(2) 0.8560(2) 0.51252(14) 0.0243(5) Uani 1 1 d . . . . .
C15B C 0.6025(2) 0.79107(19) 0.55474(14) 0.0223(4) Uani 1 1 d . . . . .
C16B C 0.60373(18) 0.77117(17) 0.64124(13) 0.0170(4) Uani 1 1 d . . . . .
C21B C 0.62176(17) 0.86428(16) 0.80834(12) 0.0130(4) Uani 1 1 d . . . . .
C22B C 0.73507(17) 0.82760(17) 0.83301(13) 0.0156(4) Uani 1 1 d . . . . .
C23B C 0.80975(17) 0.89624(19) 0.83720(14) 0.0181(4) Uani 1 1 d . . . . .
C24B C 0.77270(19) 1.00735(19) 0.81583(14) 0.0202(4) Uani 1 1 d . . . . .
C25B C 0.66176(19) 1.04881(17) 0.78993(14) 0.0187(4) Uani 1 1 d . . . . .
C26B C 0.59012(17) 0.97770(16) 0.78654(13) 0.0148(4) Uani 1 1 d . . . . .
C31B C 0.57187(16) 0.65749(16) 0.83250(13) 0.0137(4) Uani 1 1 d . . . . .
C32B C 0.57061(17) 0.56804(16) 0.79162(13) 0.0158(4) Uani 1 1 d . . . . .
C33B C 0.59746(19) 0.45986(17) 0.83015(15) 0.0205(4) Uani 1 1 d . . . . .
C34B C 0.6251(2) 0.43685(18) 0.91420(16) 0.0233(5) Uani 1 1 d . . . . .
C35B C 0.62695(19) 0.52209(18) 0.95841(14) 0.0209(4) Uani 1 1 d . . . . .
C36B C 0.60033(18) 0.62839(17) 0.91739(13) 0.0166(4) Uani 1 1 d . . . . .
C41B C 0.40942(16) 0.82170(16) 0.84382(12) 0.0130(4) Uani 1 1 d . . . . .
C42B C 0.38968(17) 0.88502(16) 0.90810(13) 0.0149(4) Uani 1 1 d . . . . .
C43B C 0.29035(18) 0.89846(17) 0.95369(13) 0.0176(4) Uani 1 1 d . . . . .
C44B C 0.20625(18) 0.84594(18) 0.93696(14) 0.0186(4) Uani 1 1 d . . . . .
C45B C 0.22214(17) 0.78027(17) 0.87441(14) 0.0178(4) Uani 1 1 d . . . . .
C46B C 0.32106(17) 0.77030(17) 0.83001(13) 0.0154(4) Uani 1 1 d . . . . .
O1T O -0.0274(3) 0.9536(2) 0.6379(3) 0.0809(10) Uani 1 1 d . U . . .
C1T C -0.1156(3) 0.8957(4) 0.6163(2) 0.0606(10) Uani 1 1 d . U . . .
H1TA H -0.1338 0.9104 0.5555 0.073 Uiso 1 1 calc R . . . .
H1TB H -0.1858 0.9168 0.6477 0.073 Uiso 1 1 calc R . . . .
C2T C -0.0586(4) 0.7777(4) 0.6430(3) 0.0709(12) Uani 1 1 d . U . . .
H2TA H -0.0639 0.7569 0.7042 0.085 Uiso 1 1 calc R . . . .
H2TB H -0.0927 0.7284 0.6136 0.085 Uiso 1 1 calc R . . . .
C3T C 0.0618(4) 0.7734(4) 0.6183(3) 0.0672(11) Uani 1 1 d . U . . .
H3TA H 0.1140 0.7073 0.6471 0.081 Uiso 0.53(3) 1 calc R . P A 1
H3TB H 0.0710 0.7774 0.5569 0.081 Uiso 0.53(3) 1 calc R . P A 1
H3TC H 0.0793 0.7348 0.5688 0.081 Uiso 0.47(3) 1 calc R . P A 2
H3TD H 0.1143 0.7343 0.6648 0.081 Uiso 0.47(3) 1 calc R . P A 2
C4T C 0.0759(8) 0.8716(8) 0.6482(10) 0.056(3) Uani 0.53(3) 1 d . U P A 1
H4TA H 0.0988 0.8547 0.7082 0.067 Uiso 0.53(3) 1 calc R . P A 1
H4TB H 0.1368 0.9000 0.6169 0.067 Uiso 0.53(3) 1 calc R . P A 1
C5T C 0.0732(11) 0.8899(10) 0.5980(19) 0.079(5) Uani 0.47(3) 1 d . U P A 2
H5TA H 0.0713 0.9130 0.5367 0.095 Uiso 0.47(3) 1 calc R . P A 2
H5TB H 0.1448 0.9000 0.6217 0.095 Uiso 0.47(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9019(17) . ?
Fe1 N1 2.2653(19) . ?
Fe1 N2 2.227(2) . ?
Fe1 N3 2.211(2) . ?
Fe1 N4 2.1911(19) . ?
O1 C1 1.319(3) . ?
N1 C4 1.489(3) . ?
N1 C8 1.475(3) . ?
N1 C12 1.487(3) . ?
N2 C5 1.475(3) . ?
N2 C6 1.483(3) . ?
N2 C7 1.478(3) . ?
N3 C9 1.481(3) . ?
N3 C10 1.487(3) . ?
N3 C11 1.487(3) . ?
N4 C13 1.485(3) . ?
N4 C14 1.488(3) . ?
N4 C15 1.478(3) . ?
C1 C2 1.444(3) . ?
C1 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) 2_566 ?
C3 C2 1.398(3) 2_566 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 C11B 1.651(3) . ?
B1 C21B 1.656(3) . ?
B1 C31B 1.661(3) . ?
B1 C41B 1.652(3) . ?
F12B C12B 1.355(2) . ?
F13B C13B 1.337(3) . ?
F14B C14B 1.345(3) . ?
F15B C15B 1.345(3) . ?
F16B C16B 1.351(2) . ?
F22B C22B 1.354(2) . ?
F23B C23B 1.346(2) . ?
F24B C24B 1.343(2) . ?
F25B C25B 1.342(2) . ?
F26B C26B 1.353(2) . ?
F32B C32B 1.349(2) . ?
F33B C33B 1.344(3) . ?
F34B C34B 1.341(2) . ?
F35B C35B 1.352(3) . ?
F36B C36B 1.357(2) . ?
F42B C42B 1.349(2) . ?
F43B C43B 1.348(3) . ?
F44B C44B 1.346(2) . ?
F45B C45B 1.344(2) . ?
F46B C46B 1.354(2) . ?
C11B C12B 1.386(3) . ?
C11B C16B 1.399(3) . ?
C12B C13B 1.388(3) . ?
C13B C14B 1.385(3) . ?
C14B C15B 1.377(3) . ?
C15B C16B 1.382(3) . ?
C21B C22B 1.391(3) . ?
C21B C26B 1.394(3) . ?
C22B C23B 1.388(3) . ?
C23B C24B 1.372(3) . ?
C24B C25B 1.376(3) . ?
C25B C26B 1.382(3) . ?
C31B C32B 1.389(3) . ?
C31B C36B 1.394(3) . ?
C32B C33B 1.389(3) . ?
C33B C34B 1.375(3) . ?
C34B C35B 1.377(3) . ?
C35B C36B 1.382(3) . ?
C41B C42B 1.385(3) . ?
C41B C46B 1.399(3) . ?
C42B C43B 1.393(3) . ?
C43B C44B 1.376(3) . ?
C44B C45B 1.381(3) . ?
C45B C46B 1.379(3) . ?
O1T C1T 1.487(5) . ?
O1T C4T 1.434(9) . ?
O1T C5T 1.499(14) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.503(6) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.496(6) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T H3TC 0.9900 . ?
C3T H3TD 0.9900 . ?
C3T C4T 1.436(9) . ?
C3T C5T 1.497(13) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 167.10(7) . . ?
O1 Fe1 N2 89.94(8) . . ?
O1 Fe1 N3 112.41(8) . . ?
O1 Fe1 N4 98.84(7) . . ?
N2 Fe1 N1 79.10(7) . . ?
N3 Fe1 N1 79.10(7) . . ?
N3 Fe1 N2 117.99(7) . . ?
N4 Fe1 N1 80.71(7) . . ?
N4 Fe1 N2 118.29(7) . . ?
N4 Fe1 N3 114.22(8) . . ?
C1 O1 Fe1 124.91(15) . . ?
C4 N1 Fe1 108.21(14) . . ?
C8 N1 Fe1 108.09(14) . . ?
C8 N1 C4 110.27(18) . . ?
C8 N1 C12 112.31(18) . . ?
C12 N1 Fe1 107.14(13) . . ?
C12 N1 C4 110.64(18) . . ?
C5 N2 Fe1 109.14(14) . . ?
C5 N2 C6 109.63(19) . . ?
C5 N2 C7 111.44(19) . . ?
C6 N2 Fe1 111.88(14) . . ?
C7 N2 Fe1 107.24(14) . . ?
C7 N2 C6 107.52(18) . . ?
C9 N3 Fe1 110.10(15) . . ?
C9 N3 C10 109.7(2) . . ?
C9 N3 C11 110.46(18) . . ?
C10 N3 Fe1 113.76(15) . . ?
C11 N3 Fe1 105.40(14) . . ?
C11 N3 C10 107.3(2) . . ?
C13 N4 Fe1 108.00(13) . . ?
C13 N4 C14 109.99(19) . . ?
C14 N4 Fe1 109.95(14) . . ?
C15 N4 Fe1 110.38(14) . . ?
C15 N4 C13 110.49(18) . . ?
C15 N4 C14 108.04(19) . . ?
O1 C1 C2 120.0(2) . . ?
O1 C1 C3 124.6(2) . . ?
C3 C1 C2 115.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) 2_566 . ?
C3 C2 H2 119.3 2_566 . ?
C1 C3 C2 123.3(2) . 2_566 ?
C1 C3 H3 118.4 . . ?
C2 C3 H3 118.4 2_566 . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.27(19) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C4 111.06(19) . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C9 110.71(18) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N3 C9 C8 111.06(19) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.70(18) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N4 C13 C12 111.41(19) . . ?
N4 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11B B1 C21B 101.61(15) . . ?
C11B B1 C31B 113.68(16) . . ?
C11B B1 C41B 113.60(16) . . ?
C21B B1 C31B 113.76(16) . . ?
C41B B1 C21B 113.82(16) . . ?
C41B B1 C31B 100.96(15) . . ?
C12B C11B B1 126.93(18) . . ?
C12B C11B C16B 113.46(19) . . ?
C16B C11B B1 119.24(18) . . ?
F12B C12B C11B 120.94(18) . . ?
F12B C12B C13B 114.73(19) . . ?
C11B C12B C13B 124.3(2) . . ?
F13B C13B C12B 120.8(2) . . ?
F13B C13B C14B 119.8(2) . . ?
C14B C13B C12B 119.4(2) . . ?
F14B C14B C13B 120.6(2) . . ?
F14B C14B C15B 120.4(2) . . ?
C15B C14B C13B 119.0(2) . . ?
F15B C15B C14B 119.9(2) . . ?
F15B C15B C16B 120.5(2) . . ?
C14B C15B C16B 119.5(2) . . ?
F16B C16B C11B 119.10(18) . . ?
F16B C16B C15B 116.63(19) . . ?
C15B C16B C11B 124.3(2) . . ?
C22B C21B B1 127.54(17) . . ?
C22B C21B C26B 113.34(18) . . ?
C26B C21B B1 118.80(17) . . ?
F22B C22B C21B 121.18(18) . . ?
F22B C22B C23B 114.90(18) . . ?
C23B C22B C21B 123.92(19) . . ?
F23B C23B C22B 120.3(2) . . ?
F23B C23B C24B 119.94(19) . . ?
C24B C23B C22B 119.8(2) . . ?
F24B C24B C23B 120.1(2) . . ?
F24B C24B C25B 120.7(2) . . ?
C23B C24B C25B 119.19(19) . . ?
F25B C25B C24B 119.96(19) . . ?
F25B C25B C26B 120.8(2) . . ?
C24B C25B C26B 119.27(19) . . ?
F26B C26B C21B 119.26(17) . . ?
F26B C26B C25B 116.23(18) . . ?
C25B C26B C21B 124.51(19) . . ?
C32B C31B B1 126.89(18) . . ?
C32B C31B C36B 113.24(18) . . ?
C36B C31B B1 119.40(17) . . ?
F32B C32B C31B 121.43(18) . . ?
F32B C32B C33B 114.58(18) . . ?
C31B C32B C33B 124.0(2) . . ?
F33B C33B C32B 120.8(2) . . ?
F33B C33B C34B 119.47(19) . . ?
C34B C33B C32B 119.8(2) . . ?
F34B C34B C33B 120.4(2) . . ?
F34B C34B C35B 120.6(2) . . ?
C33B C34B C35B 119.0(2) . . ?
F35B C35B C34B 119.8(2) . . ?
F35B C35B C36B 120.9(2) . . ?
C34B C35B C36B 119.2(2) . . ?
F36B C36B C31B 119.29(18) . . ?
F36B C36B C35B 115.96(19) . . ?
C35B C36B C31B 124.7(2) . . ?
C42B C41B B1 127.03(18) . . ?
C42B C41B C46B 113.64(18) . . ?
C46B C41B B1 118.73(17) . . ?
F42B C42B C41B 121.51(18) . . ?
F42B C42B C43B 115.06(18) . . ?
C41B C42B C43B 123.42(19) . . ?
F43B C43B C42B 120.19(19) . . ?
F43B C43B C44B 119.61(19) . . ?
C44B C43B C42B 120.2(2) . . ?
F44B C44B C43B 120.3(2) . . ?
F44B C44B C45B 120.8(2) . . ?
C43B C44B C45B 118.87(19) . . ?
F45B C45B C44B 119.72(19) . . ?
F45B C45B C46B 121.1(2) . . ?
C46B C45B C44B 119.11(19) . . ?
F46B C46B C41B 119.16(18) . . ?
F46B C46B C45B 116.09(18) . . ?
C45B C46B C41B 124.74(19) . . ?
C1T O1T C5T 99.8(6) . . ?
C4T O1T C1T 105.3(4) . . ?
O1T C1T H1TA 111.4 . . ?
O1T C1T H1TB 111.4 . . ?
O1T C1T C2T 101.9(3) . . ?
H1TA C1T H1TB 109.3 . . ?
C2T C1T H1TA 111.4 . . ?
C2T C1T H1TB 111.4 . . ?
C1T C2T H2TA 111.1 . . ?
C1T C2T H2TB 111.1 . . ?
H2TA C2T H2TB 109.0 . . ?
C3T C2T C1T 103.4(4) . . ?
C3T C2T H2TA 111.1 . . ?
C3T C2T H2TB 111.1 . . ?
C2T C3T H3TA 112.1 . . ?
C2T C3T H3TB 112.1 . . ?
C2T C3T H3TC 110.5 . . ?
C2T C3T H3TD 110.5 . . ?
C2T C3T C5T 106.2(5) . . ?
H3TA C3T H3TB 109.8 . . ?
H3TC C3T H3TD 108.7 . . ?
C4T C3T C2T 98.2(6) . . ?
C4T C3T H3TA 112.1 . . ?
C4T C3T H3TB 112.1 . . ?
C5T C3T H3TC 110.5 . . ?
C5T C3T H3TD 110.5 . . ?
O1T C4T C3T 110.8(6) . . ?
O1T C4T H4TA 109.5 . . ?
O1T C4T H4TB 109.5 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 108.1 . . ?
O1T C5T H5TA 110.9 . . ?
O1T C5T H5TB 110.9 . . ?
C3T C5T O1T 104.1(9) . . ?
C3T C5T H5TA 110.9 . . ?
C3T C5T H5TB 110.9 . . ?
H5TA C5T H5TB 109.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 247.7 82.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Et2O'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_kjc199s
_database_code_depnum_ccdc_archive 'CCDC 1958691'
loop_
_audit_author_name
_audit_author_address
'Khetpakorn Chakarawet'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-22
_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        '[(CoMe6tren)2(C6H4O2)][B(C6F5)4]2'
_chemical_formula_moiety         'C30 H64 Co2 N8 O2, 2(B C24 F20), 2(C4 H8 O)'
_chemical_formula_sum            'C86 H80 B2 Co2 F40 N8 O4'
_chemical_formula_weight         2189.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3514 1.0223
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                   12.009(3)
_cell_length_b                   12.574(3)
_cell_length_c                   16.141(4)
_cell_angle_alpha                82.488(3)
_cell_angle_beta                 89.864(3)
_cell_angle_gamma                77.525(3)
_cell_volume                     2358.6(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.030
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.9337.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         31.877
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12050
_reflns_number_total             15029
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         15029
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.031
_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)+(0.0603P)²+1.0027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1T, C1T, C2T, C3T, C5T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H1TC)=Sof(H1TD)=Sof(H3TC)=Sof(H3TD)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(1)
 Sof(H1TA)=Sof(H1TB)=Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C1T(H1TC,H1TD), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB),
 C3T(H3TC,H3TD), C4T(H4TA,H4TB), C5T(H5TA,H5TB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.89590(2) 0.64869(2) 0.25239(2) 0.01323(6) Uani 1 1 d . . . . .
O1 O 0.94478(13) 0.52307(11) 0.33159(8) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.85273(13) 0.77660(12) 0.14188(9) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.71642(13) 0.65615(12) 0.24245(9) 0.0176(3) Uani 1 1 d . . . . .
N3 N 1.00781(13) 0.57160(13) 0.16114(9) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.94252(14) 0.78338(13) 0.30436(10) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.97082(16) 0.51237(15) 0.41357(11) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.88704(16) 0.52050(16) 0.47364(12) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.8091 0.5337 0.4565 0.027 Uiso 1 1 calc R . . . .
C3 C 1.08459(17) 0.49038(16) 0.44177(12) 0.0228(4) Uani 1 1 d . . . . .
H3 H 1.1437 0.4827 0.4023 0.027 Uiso 1 1 calc R . . . .
C4 C 0.72653(16) 0.81113(15) 0.13437(12) 0.0221(4) Uani 1 1 d . . . . .
H4A H 0.7035 0.8438 0.0761 0.026 Uiso 1 1 calc R . . . .
H4B H 0.6990 0.8676 0.1714 0.026 Uiso 1 1 calc R . . . .
C5 C 0.67352(16) 0.71278(16) 0.15849(12) 0.0222(4) Uani 1 1 d . . . . .
H5A H 0.5895 0.7374 0.1588 0.027 Uiso 1 1 calc R . . . .
H5B H 0.6925 0.6610 0.1167 0.027 Uiso 1 1 calc R . . . .
C6 C 0.69554(17) 0.54299(16) 0.25440(13) 0.0243(4) Uani 1 1 d . . . . .
H6A H 0.7314 0.5030 0.2096 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.6132 0.5466 0.2529 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.7282 0.5047 0.3086 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.65606(16) 0.71595(17) 0.30826(12) 0.0247(4) Uani 1 1 d . . . . .
H7A H 0.6880 0.6801 0.3633 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.5747 0.7153 0.3052 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.6655 0.7921 0.2999 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.90020(17) 0.72901(17) 0.06680(11) 0.0235(4) Uani 1 1 d . . . . .
H8A H 0.9084 0.7887 0.0223 0.028 Uiso 1 1 calc R . . . .
H8B H 0.8475 0.6875 0.0456 0.028 Uiso 1 1 calc R . . . .
C9 C 1.01546(17) 0.65300(17) 0.08829(12) 0.0231(4) Uani 1 1 d . . . . .
H9A H 1.0425 0.6147 0.0398 0.028 Uiso 1 1 calc R . . . .
H9B H 1.0714 0.6966 0.1007 0.028 Uiso 1 1 calc R . . . .
C10 C 1.12354(16) 0.52140(16) 0.19700(13) 0.0240(4) Uani 1 1 d . . . . .
H10A H 1.1571 0.5782 0.2169 0.036 Uiso 1 1 calc GR . . . .
H10B H 1.1716 0.4880 0.1540 0.036 Uiso 1 1 calc GR . . . .
H10C H 1.1185 0.4648 0.2439 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.95824(18) 0.48171(16) 0.13745(13) 0.0252(4) Uani 1 1 d . . . . .
H11A H 0.9510 0.4307 0.1875 0.038 Uiso 1 1 calc GR . . . .
H11B H 1.0081 0.4424 0.0980 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.8827 0.5124 0.1111 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.90627(16) 0.86809(15) 0.15702(12) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.8681 0.9361 0.1210 0.026 Uiso 1 1 calc R . . . .
H12B H 0.9876 0.8508 0.1422 0.026 Uiso 1 1 calc R . . . .
C13 C 0.89690(17) 0.88656(15) 0.24814(13) 0.0240(4) Uani 1 1 d . . . . .
H13A H 0.9399 0.9427 0.2584 0.029 Uiso 1 1 calc R . . . .
H13B H 0.8159 0.9146 0.2606 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9011(2) 0.79696(19) 0.38990(13) 0.0322(5) Uani 1 1 d . . . . .
H14A H 0.8176 0.8121 0.3890 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.9272 0.8584 0.4093 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.9313 0.7294 0.4278 0.048 Uiso 1 1 calc GR . . . .
C15 C 1.06876(17) 0.76200(16) 0.30932(13) 0.0246(4) Uani 1 1 d . . . . .
H15A H 1.0982 0.6932 0.3461 0.037 Uiso 1 1 calc GR . . . .
H15B H 1.0924 0.8226 0.3318 0.037 Uiso 1 1 calc GR . . . .
H15C H 1.0992 0.7561 0.2533 0.037 Uiso 1 1 calc GR . . . .
F12B F 0.29854(9) 0.29423(9) 0.32053(7) 0.0206(2) Uani 1 1 d . . . . .
F13B F 0.30438(11) 0.25325(11) 0.48698(7) 0.0312(3) Uani 1 1 d . . . . .
F14B F 0.49237(12) 0.12357(11) 0.56996(7) 0.0331(3) Uani 1 1 d . . . . .
F15B F 0.67497(11) 0.03562(11) 0.48124(8) 0.0313(3) Uani 1 1 d . . . . .
F16B F 0.67263(9) 0.07652(9) 0.31653(7) 0.0216(2) Uani 1 1 d . . . . .
F22B F 0.66848(9) 0.29801(9) 0.23072(7) 0.0200(2) Uani 1 1 d . . . . .
F23B F 0.85642(9) 0.27780(10) 0.14145(8) 0.0266(3) Uani 1 1 d . . . . .
F24B F 0.88730(9) 0.14504(10) 0.01801(7) 0.0258(2) Uani 1 1 d . . . . .
F25B F 0.72203(10) 0.03820(10) -0.01452(7) 0.0240(2) Uani 1 1 d . . . . .
F26B F 0.53091(9) 0.06278(9) 0.06858(7) 0.0196(2) Uani 1 1 d . . . . .
F32B F 0.51661(9) -0.02212(8) 0.23875(7) 0.0191(2) Uani 1 1 d . . . . .
F33B F 0.37395(11) -0.15561(9) 0.22932(9) 0.0299(3) Uani 1 1 d . . . . .
F34B F 0.15365(11) -0.07289(10) 0.17573(8) 0.0288(3) Uani 1 1 d . . . . .
F35B F 0.07856(9) 0.14764(10) 0.13611(7) 0.0262(2) Uani 1 1 d . . . . .
F36B F 0.21685(9) 0.28271(9) 0.14506(7) 0.0208(2) Uani 1 1 d . . . . .
F42B F 0.39581(9) 0.29234(9) 0.03524(7) 0.0201(2) Uani 1 1 d . . . . .
F43B F 0.34353(11) 0.49923(10) -0.03985(7) 0.0293(3) Uani 1 1 d . . . . .
F44B F 0.34910(13) 0.66843(10) 0.04901(9) 0.0365(3) Uani 1 1 d . . . . .
F45B F 0.40237(11) 0.62526(9) 0.21476(8) 0.0278(3) Uani 1 1 d . . . . .
F46B F 0.45744(9) 0.42202(8) 0.29082(7) 0.0191(2) Uani 1 1 d . . . . .
C11B C 0.48598(14) 0.19129(13) 0.30907(10) 0.0137(3) Uani 1 1 d . . . . .
C12B C 0.39484(15) 0.23124(14) 0.35796(11) 0.0166(3) Uani 1 1 d . . . . .
C13B C 0.39554(16) 0.21057(16) 0.44405(11) 0.0211(3) Uani 1 1 d . . . . .
C14B C 0.49053(18) 0.14502(16) 0.48651(11) 0.0225(4) Uani 1 1 d . . . . .
C15B C 0.58269(16) 0.10151(15) 0.44135(11) 0.0209(3) Uani 1 1 d . . . . .
C16B C 0.57889(15) 0.12487(14) 0.35485(11) 0.0170(3) Uani 1 1 d . . . . .
C21B C 0.58974(14) 0.18003(13) 0.15672(10) 0.0130(3) Uani 1 1 d . . . . .
C22B C 0.67859(14) 0.23159(13) 0.17079(11) 0.0150(3) Uani 1 1 d . . . . .
C23B C 0.77724(14) 0.22172(14) 0.12605(11) 0.0174(3) Uani 1 1 d . . . . .
C24B C 0.79278(14) 0.15557(14) 0.06355(11) 0.0174(3) Uani 1 1 d . . . . .
C25B C 0.70824(15) 0.10218(14) 0.04673(11) 0.0168(3) Uani 1 1 d . . . . .
C26B C 0.60921(14) 0.11579(13) 0.09219(10) 0.0137(3) Uani 1 1 d . . . . .
C31B C 0.37622(14) 0.13771(13) 0.19112(10) 0.0131(3) Uani 1 1 d . . . . .
C32B C 0.40800(14) 0.02448(13) 0.21284(11) 0.0149(3) Uani 1 1 d . . . . .
C33B C 0.33642(16) -0.04672(14) 0.20897(12) 0.0188(3) Uani 1 1 d . . . . .
C34B C 0.22450(16) -0.00539(15) 0.18260(11) 0.0198(3) Uani 1 1 d . . . . .
C35B C 0.18762(14) 0.10605(15) 0.16157(11) 0.0180(3) Uani 1 1 d . . . . .
C36B C 0.26284(14) 0.17445(14) 0.16641(10) 0.0151(3) Uani 1 1 d . . . . .
C41B C 0.42690(13) 0.34429(13) 0.16807(10) 0.0131(3) Uani 1 1 d . . . . .
C42B C 0.39863(14) 0.37220(14) 0.08305(11) 0.0158(3) Uani 1 1 d . . . . .
C43B C 0.37204(16) 0.47850(15) 0.04232(11) 0.0207(3) Uani 1 1 d . . . . .
C44B C 0.37490(16) 0.56440(15) 0.08656(13) 0.0227(4) Uani 1 1 d . . . . .
C45B C 0.40255(15) 0.54218(14) 0.17062(12) 0.0192(3) Uani 1 1 d . . . . .
C46B C 0.42873(14) 0.43425(13) 0.20893(10) 0.0147(3) Uani 1 1 d . . . . .
B1 B 0.46942(15) 0.21287(14) 0.20640(11) 0.0126(3) Uani 1 1 d . . . . .
O1T O 1.0325(2) 0.04980(19) 0.3644(2) 0.0749(8) Uani 1 1 d . U . . .
C1T C 1.1155(2) 0.1126(2) 0.38049(17) 0.0427(6) Uani 1 1 d . U . . .
H1TC H 1.1848 0.0923 0.3476 0.051 Uiso 0.45(2) 1 calc R . P A 2
H1TD H 1.1374 0.1012 0.4406 0.051 Uiso 0.45(2) 1 calc R . P A 2
H1TA H 1.1848 0.0923 0.3476 0.051 Uiso 0.55(2) 1 calc R . P A 1
H1TB H 1.1374 0.1012 0.4406 0.051 Uiso 0.55(2) 1 calc R . P A 1
C2T C 1.0542(3) 0.2289(2) 0.3531(2) 0.0542(7) Uani 1 1 d . U . . .
H2TA H 1.0583 0.2483 0.2919 0.065 Uiso 1 1 calc R . . . .
H2TB H 1.0866 0.2808 0.3817 0.065 Uiso 1 1 calc R . . . .
C3T C 0.9331(3) 0.2301(3) 0.3785(2) 0.0538(7) Uani 1 1 d . U . . .
H3TA H 0.8791 0.2631 0.3312 0.065 Uiso 0.55(2) 1 calc R . P A 1
H3TB H 0.9132 0.2728 0.4259 0.065 Uiso 0.55(2) 1 calc R . P A 1
H3TC H 0.9237 0.2315 0.4394 0.065 Uiso 0.45(2) 1 calc R . P A 2
H3TD H 0.8780 0.2924 0.3473 0.065 Uiso 0.45(2) 1 calc R . P A 2
C4T C 0.9292(6) 0.1096(7) 0.4043(10) 0.061(3) Uani 0.55(2) 1 d . . P A 1
H4TA H 0.9341 0.0905 0.4659 0.073 Uiso 0.55(2) 1 calc R . P A 1
H4TB H 0.8587 0.0929 0.3828 0.073 Uiso 0.55(2) 1 calc R . P A 1
C5T C 0.9237(7) 0.1271(8) 0.3543(11) 0.055(3) Uani 0.45(2) 1 d . U P A 2
H5TA H 0.8972 0.1380 0.2952 0.066 Uiso 0.45(2) 1 calc R . P A 2
H5TB H 0.8666 0.0971 0.3890 0.066 Uiso 0.45(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8839(14) . ?
Co1 N1 2.2207(15) . ?
Co1 N2 2.1426(16) . ?
Co1 N3 2.1717(15) . ?
Co1 N4 2.1607(16) . ?
O1 C1 1.343(2) . ?
N1 C4 1.484(2) . ?
N1 C8 1.480(2) . ?
N1 C12 1.480(2) . ?
N2 C5 1.484(2) . ?
N2 C6 1.486(2) . ?
N2 C7 1.480(2) . ?
N3 C9 1.471(2) . ?
N3 C10 1.481(2) . ?
N3 C11 1.477(2) . ?
N4 C13 1.481(3) . ?
N4 C14 1.485(3) . ?
N4 C15 1.482(3) . ?
C1 C2 1.393(3) . ?
C1 C3 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) 2_766 ?
C3 C2 1.390(3) 2_766 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F12B C12B 1.346(2) . ?
F13B C13B 1.344(2) . ?
F14B C14B 1.338(2) . ?
F15B C15B 1.340(2) . ?
F16B C16B 1.349(2) . ?
F22B C22B 1.3471(19) . ?
F23B C23B 1.342(2) . ?
F24B C24B 1.3427(19) . ?
F25B C25B 1.342(2) . ?
F26B C26B 1.3465(18) . ?
F32B C32B 1.3520(19) . ?
F33B C33B 1.343(2) . ?
F34B C34B 1.3392(19) . ?
F35B C35B 1.345(2) . ?
F36B C36B 1.3529(19) . ?
F42B C42B 1.3499(19) . ?
F43B C43B 1.348(2) . ?
F44B C44B 1.339(2) . ?
F45B C45B 1.339(2) . ?
F46B C46B 1.3476(19) . ?
C11B C12B 1.391(2) . ?
C11B C16B 1.389(2) . ?
C11B B1 1.649(2) . ?
C12B C13B 1.380(2) . ?
C13B C14B 1.378(3) . ?
C14B C15B 1.376(3) . ?
C15B C16B 1.387(2) . ?
C21B C22B 1.396(2) . ?
C21B C26B 1.389(2) . ?
C21B B1 1.651(2) . ?
C22B C23B 1.377(2) . ?
C23B C24B 1.377(3) . ?
C24B C25B 1.378(2) . ?
C25B C26B 1.387(2) . ?
C31B C32B 1.390(2) . ?
C31B C36B 1.382(2) . ?
C31B B1 1.651(2) . ?
C32B C33B 1.375(2) . ?
C33B C34B 1.379(3) . ?
C34B C35B 1.372(3) . ?
C35B C36B 1.384(2) . ?
C41B C42B 1.395(2) . ?
C41B C46B 1.386(2) . ?
C41B B1 1.656(2) . ?
C42B C43B 1.381(2) . ?
C43B C44B 1.377(3) . ?
C44B C45B 1.376(3) . ?
C45B C46B 1.386(2) . ?
O1T C1T 1.442(4) . ?
O1T C4T 1.495(8) . ?
O1T C5T 1.445(9) . ?
C1T H1TC 0.9900 . ?
C1T H1TD 0.9900 . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.497(4) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.508(4) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T H3TC 0.9900 . ?
C3T H3TD 0.9900 . ?
C3T C4T 1.528(9) . ?
C3T C5T 1.428(9) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 169.34(6) . . ?
O1 Co1 N2 101.85(6) . . ?
O1 Co1 N3 90.00(6) . . ?
O1 Co1 N4 106.23(6) . . ?
N2 Co1 N1 80.95(6) . . ?
N2 Co1 N3 119.11(6) . . ?
N2 Co1 N4 115.45(6) . . ?
N3 Co1 N1 79.74(6) . . ?
N4 Co1 N1 81.37(6) . . ?
N4 Co1 N3 117.71(6) . . ?
C1 O1 Co1 131.33(12) . . ?
C4 N1 Co1 107.75(11) . . ?
C8 N1 Co1 108.67(11) . . ?
C8 N1 C4 110.87(15) . . ?
C12 N1 Co1 106.90(11) . . ?
C12 N1 C4 112.10(14) . . ?
C12 N1 C8 110.37(14) . . ?
C5 N2 Co1 108.87(11) . . ?
C5 N2 C6 110.03(15) . . ?
C6 N2 Co1 109.55(11) . . ?
C7 N2 Co1 110.11(11) . . ?
C7 N2 C5 110.23(15) . . ?
C7 N2 C6 108.04(15) . . ?
C9 N3 Co1 109.93(11) . . ?
C9 N3 C10 109.67(15) . . ?
C9 N3 C11 111.36(15) . . ?
C10 N3 Co1 111.86(12) . . ?
C11 N3 Co1 106.71(11) . . ?
C11 N3 C10 107.26(15) . . ?
C13 N4 Co1 108.67(11) . . ?
C13 N4 C14 108.71(16) . . ?
C13 N4 C15 110.07(15) . . ?
C14 N4 Co1 114.56(12) . . ?
C15 N4 Co1 107.72(11) . . ?
C15 N4 C14 107.06(16) . . ?
O1 C1 C2 121.92(17) . . ?
O1 C1 C3 120.62(17) . . ?
C2 C1 C3 117.45(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.20(17) 2_766 . ?
C3 C2 H2 119.4 2_766 . ?
C1 C3 H3 119.3 . . ?
C2 C3 C1 121.34(17) 2_766 . ?
C2 C3 H3 119.3 2_766 . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C5 109.91(15) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 110.39(15) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.95(15) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N3 C9 C8 110.55(15) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.56(15) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N4 C13 C12 111.11(15) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12B C11B B1 119.12(14) . . ?
C16B C11B C12B 113.70(15) . . ?
C16B C11B B1 126.72(15) . . ?
F12B C12B C11B 119.26(15) . . ?
F12B C12B C13B 116.49(15) . . ?
C13B C12B C11B 124.25(17) . . ?
F13B C13B C12B 120.71(17) . . ?
F13B C13B C14B 119.62(17) . . ?
C14B C13B C12B 119.67(17) . . ?
F14B C14B C13B 120.44(18) . . ?
F14B C14B C15B 120.84(18) . . ?
C15B C14B C13B 118.71(17) . . ?
F15B C15B C14B 119.70(17) . . ?
F15B C15B C16B 120.44(17) . . ?
C14B C15B C16B 119.85(17) . . ?
F16B C16B C11B 121.06(15) . . ?
F16B C16B C15B 115.13(15) . . ?
C15B C16B C11B 123.80(17) . . ?
C22B C21B B1 119.01(14) . . ?
C26B C21B C22B 113.69(15) . . ?
C26B C21B B1 126.71(14) . . ?
F22B C22B C21B 119.16(14) . . ?
F22B C22B C23B 116.25(15) . . ?
C23B C22B C21B 124.57(16) . . ?
F23B C23B C22B 120.70(16) . . ?
F23B C23B C24B 120.02(15) . . ?
C22B C23B C24B 119.26(16) . . ?
F24B C24B C23B 120.87(16) . . ?
F24B C24B C25B 120.15(16) . . ?
C23B C24B C25B 118.96(15) . . ?
F25B C25B C24B 119.49(15) . . ?
F25B C25B C26B 120.46(15) . . ?
C24B C25B C26B 120.05(16) . . ?
F26B C26B C21B 121.57(14) . . ?
F26B C26B C25B 114.97(14) . . ?
C25B C26B C21B 123.46(15) . . ?
C32B C31B B1 118.64(14) . . ?
C36B C31B C32B 113.53(15) . . ?
C36B C31B B1 127.48(14) . . ?
F32B C32B C31B 119.53(14) . . ?
F32B C32B C33B 115.87(15) . . ?
C33B C32B C31B 124.59(16) . . ?
F33B C33B C32B 121.22(16) . . ?
F33B C33B C34B 119.52(16) . . ?
C32B C33B C34B 119.26(16) . . ?
F34B C34B C33B 120.66(17) . . ?
F34B C34B C35B 120.51(17) . . ?
C35B C34B C33B 118.81(16) . . ?
F35B C35B C34B 119.50(15) . . ?
F35B C35B C36B 120.65(16) . . ?
C34B C35B C36B 119.84(16) . . ?
F36B C36B C31B 121.36(14) . . ?
F36B C36B C35B 114.70(15) . . ?
C31B C36B C35B 123.94(16) . . ?
C42B C41B B1 118.98(14) . . ?
C46B C41B C42B 113.47(15) . . ?
C46B C41B B1 127.06(14) . . ?
F42B C42B C41B 119.75(14) . . ?
F42B C42B C43B 115.83(15) . . ?
C43B C42B C41B 124.42(16) . . ?
F43B C43B C42B 121.05(17) . . ?
F43B C43B C44B 119.67(16) . . ?
C44B C43B C42B 119.28(17) . . ?
F44B C44B C43B 120.76(17) . . ?
F44B C44B C45B 120.16(17) . . ?
C45B C44B C43B 119.07(16) . . ?
F45B C45B C44B 119.58(16) . . ?
F45B C45B C46B 120.72(16) . . ?
C44B C45B C46B 119.70(16) . . ?
F46B C46B C41B 121.35(14) . . ?
F46B C46B C45B 114.60(14) . . ?
C45B C46B C41B 124.05(16) . . ?
C11B B1 C21B 113.55(13) . . ?
C11B B1 C31B 101.66(12) . . ?
C11B B1 C41B 113.66(13) . . ?
C21B B1 C31B 114.05(13) . . ?
C21B B1 C41B 100.62(12) . . ?
C31B B1 C41B 113.89(13) . . ?
C1T O1T C4T 101.6(3) . . ?
C1T O1T C5T 106.0(4) . . ?
O1T C1T H1TC 111.1 . . ?
O1T C1T H1TD 111.1 . . ?
O1T C1T H1TA 111.1 . . ?
O1T C1T H1TB 111.1 . . ?
O1T C1T C2T 103.3(2) . . ?
H1TC C1T H1TD 109.1 . . ?
H1TA C1T H1TB 109.1 . . ?
C2T C1T H1TC 111.1 . . ?
C2T C1T H1TD 111.1 . . ?
C2T C1T H1TA 111.1 . . ?
C2T C1T H1TB 111.1 . . ?
C1T C2T H2TA 111.1 . . ?
C1T C2T H2TB 111.1 . . ?
C1T C2T C3T 103.5(2) . . ?
H2TA C2T H2TB 109.0 . . ?
C3T C2T H2TA 111.1 . . ?
C3T C2T H2TB 111.1 . . ?
C2T C3T H3TA 110.7 . . ?
C2T C3T H3TB 110.7 . . ?
C2T C3T H3TC 112.1 . . ?
C2T C3T H3TD 112.1 . . ?
C2T C3T C4T 105.3(3) . . ?
H3TA C3T H3TB 108.8 . . ?
H3TC C3T H3TD 109.7 . . ?
C4T C3T H3TA 110.7 . . ?
C4T C3T H3TB 110.7 . . ?
C5T C3T C2T 98.6(5) . . ?
C5T C3T H3TC 112.1 . . ?
C5T C3T H3TD 112.1 . . ?
O1T C4T C3T 102.7(6) . . ?
O1T C4T H4TA 111.2 . . ?
O1T C4T H4TB 111.2 . . ?
C3T C4T H4TA 111.2 . . ?
C3T C4T H4TB 111.2 . . ?
H4TA C4T H4TB 109.1 . . ?
O1T C5T H5TA 109.5 . . ?
O1T C5T H5TB 109.5 . . ?
C3T C5T O1T 110.6(6) . . ?
C3T C5T H5TA 109.5 . . ?
C3T C5T H5TB 109.5 . . ?
H5TA C5T H5TB 108.1 . . ?

_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 0.500 0.500 0.500 229.2 55.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_kjc182s
_database_code_depnum_ccdc_archive 'CCDC 1958692'
loop_
_audit_author_name
_audit_author_address
'Khetpakorn Chakarawet'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_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        '[(NiMe6tren)2(C6H4O2)][B(C6F5)4]2'
_chemical_formula_moiety         
'C30 H64 N8 Ni2 O2, 2(B C24 F20), 2(C4 H8 O), C4 H10 O'
_chemical_formula_sum            'C90 H90 B2 F40 N8 Ni2 O5'
_chemical_formula_weight         2262.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Ni Ni 0.3380 1.1680
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                   12.015(2)
_cell_length_b                   12.540(2)
_cell_length_c                   16.083(3)
_cell_angle_alpha                97.774(3)
_cell_angle_beta                 90.679(3)
_cell_angle_gamma                101.898(2)
_cell_volume                     2347.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.011
_cell_measurement_theta_min      2.720
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1552 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.9353. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         34.098
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15061
_reflns_number_total             17900
_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       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         17900
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+0.5168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-C2S = O1S-C3S
 1.34 with sigma of 0.02
 C2S-C1S = C4S-C3S
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1S, C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H3TC)=Sof(H3TD)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(1)
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
 Fixed Sof: O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TC,H3TD), C3T(H3TA,H3TB),
 C4T(H4TA,H4TB), C5T(H5TA,H5TB), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
5.b Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.10212(2) 0.65566(2) 0.75084(2) 0.00978(4) Uani 1 1 d . . . . .
O1 O 0.04336(8) 0.53003(7) 0.67211(5) 0.01744(17) Uani 1 1 d . . . . .
N1 N 0.14362(8) 0.77541(8) 0.85907(6) 0.01333(17) Uani 1 1 d . . . . .
N2 N 0.27717(8) 0.65658(8) 0.75399(6) 0.01390(17) Uani 1 1 d . . . . .
N3 N 0.06727(9) 0.78836(9) 0.69316(7) 0.01589(18) Uani 1 1 d . . . . .
N4 N -0.01434(8) 0.57057(8) 0.83992(6) 0.01421(17) Uani 1 1 d . . . . .
C1 C 0.02357(10) 0.51683(10) 0.58876(7) 0.01413(19) Uani 1 1 d . . . . .
C2 C 0.11118(10) 0.52608(11) 0.53165(8) 0.0171(2) Uani 1 1 d . . . . .
H2 H 0.1881 0.5435 0.5524 0.021 Uiso 1 1 calc R . . . .
C3 C -0.08838(10) 0.48961(10) 0.55467(7) 0.0165(2) Uani 1 1 d . . . . .
H3 H -0.1500 0.4817 0.5914 0.020 Uiso 1 1 calc R . . . .
C4 C 0.27001(10) 0.80795(10) 0.86781(8) 0.0162(2) Uani 1 1 d . . . . .
H4A H 0.2937 0.8376 0.9270 0.019 Uiso 1 1 calc R . . . .
H4B H 0.2981 0.8661 0.8327 0.019 Uiso 1 1 calc R . . . .
C5 C 0.32050(10) 0.70784(10) 0.84019(8) 0.0165(2) Uani 1 1 d . . . . .
H5A H 0.4045 0.7302 0.8412 0.020 Uiso 1 1 calc R . . . .
H5B H 0.2999 0.6536 0.8797 0.020 Uiso 1 1 calc R . . . .
C6 C 0.34199(11) 0.71766(11) 0.69151(8) 0.0199(2) Uani 1 1 d . . . . .
H6A H 0.3104 0.6860 0.6350 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.4220 0.7123 0.6957 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.3365 0.7952 0.7024 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.29312(11) 0.54136(11) 0.73931(9) 0.0196(2) Uani 1 1 d . . . . .
H7A H 0.2553 0.5008 0.7827 0.029 Uiso 1 1 calc GR . . . .
H7B H 0.3746 0.5411 0.7416 0.029 Uiso 1 1 calc GR . . . .
H7C H 0.2600 0.5061 0.6839 0.029 Uiso 1 1 calc GR . . . .
C8 C 0.09154(11) 0.86841(10) 0.84321(8) 0.0168(2) Uani 1 1 d . . . . .
H8A H 0.1273 0.9352 0.8821 0.020 Uiso 1 1 calc R . . . .
H8B H 0.0093 0.8509 0.8541 0.020 Uiso 1 1 calc R . . . .
C9 C 0.10702(11) 0.89082(10) 0.75317(8) 0.0185(2) Uani 1 1 d . . . . .
H9A H 0.0634 0.9466 0.7419 0.022 Uiso 1 1 calc R . . . .
H9B H 0.1885 0.9207 0.7450 0.022 Uiso 1 1 calc R . . . .
C10 C -0.05896(11) 0.76343(11) 0.68384(8) 0.0196(2) Uani 1 1 d . . . . .
H10A H -0.0915 0.7537 0.7386 0.029 Uiso 1 1 calc GR . . . .
H10B H -0.0845 0.6957 0.6444 0.029 Uiso 1 1 calc GR . . . .
H10C H -0.0841 0.8244 0.6624 0.029 Uiso 1 1 calc GR . . . .
C11 C 0.11146(13) 0.80645(13) 0.60930(9) 0.0249(3) Uani 1 1 d . . . . .
H11A H 0.1948 0.8274 0.6135 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.0808 0.8654 0.5892 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.0880 0.7385 0.5697 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.09608(11) 0.72896(11) 0.93452(7) 0.0175(2) Uani 1 1 d . . . . .
H12A H 0.0889 0.7896 0.9791 0.021 Uiso 1 1 calc R . . . .
H12B H 0.1484 0.6867 0.9562 0.021 Uiso 1 1 calc R . . . .
C13 C -0.01993(10) 0.65412(10) 0.91284(8) 0.0171(2) Uani 1 1 d . . . . .
H13A H -0.0466 0.6171 0.9617 0.021 Uiso 1 1 calc R . . . .
H13B H -0.0753 0.6987 0.8999 0.021 Uiso 1 1 calc R . . . .
C14 C 0.03443(12) 0.48014(11) 0.86406(9) 0.0208(2) Uani 1 1 d . . . . .
H14A H 0.0434 0.4297 0.8137 0.031 Uiso 1 1 calc GR . . . .
H14B H -0.0165 0.4402 0.9019 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.1089 0.5104 0.8927 0.031 Uiso 1 1 calc GR . . . .
C15 C -0.12975(10) 0.52229(11) 0.80302(8) 0.0197(2) Uani 1 1 d . . . . .
H15A H -0.1635 0.5803 0.7844 0.029 Uiso 1 1 calc GR . . . .
H15B H -0.1772 0.4879 0.8453 0.029 Uiso 1 1 calc GR . . . .
H15C H -0.1252 0.4666 0.7549 0.029 Uiso 1 1 calc GR . . . .
F12B F 0.32715(6) 0.29618(6) 0.76787(5) 0.01750(14) Uani 1 1 d . . . . .
F13B F 0.13945(6) 0.27506(7) 0.85592(6) 0.02344(17) Uani 1 1 d . . . . .
F14B F 0.11172(6) 0.14333(7) 0.98000(5) 0.02160(16) Uani 1 1 d . . . . .
F15B F 0.27918(7) 0.03755(7) 1.01405(5) 0.02035(15) Uani 1 1 d . . . . .
F16B F 0.46933(6) 0.06218(6) 0.93189(5) 0.01680(14) Uani 1 1 d . . . . .
F22B F 0.47959(6) -0.02346(6) 0.76081(5) 0.01688(14) Uani 1 1 d . . . . .
F23B F 0.62207(8) -0.15935(6) 0.76821(6) 0.02575(18) Uani 1 1 d . . . . .
F24B F 0.84365(7) -0.07868(7) 0.82102(6) 0.02543(17) Uani 1 1 d . . . . .
F25B F 0.91974(6) 0.14213(7) 0.86276(5) 0.02198(16) Uani 1 1 d . . . . .
F26B F 0.78160(6) 0.27945(6) 0.85581(5) 0.01730(14) Uani 1 1 d . . . . .
F32B F 0.69801(6) 0.29435(6) 0.68171(5) 0.01753(14) Uani 1 1 d . . . . .
F33B F 0.69293(7) 0.25374(8) 0.51436(5) 0.02591(18) Uani 1 1 d . . . . .
F34B F 0.50599(8) 0.12369(8) 0.42793(5) 0.02796(18) Uani 1 1 d . . . . .
F35B F 0.32359(7) 0.03539(8) 0.51459(5) 0.02650(18) Uani 1 1 d . . . . .
F36B F 0.32570(6) 0.07523(6) 0.68037(5) 0.01841(14) Uani 1 1 d . . . . .
F42B F 0.60556(6) 0.29152(6) 0.96631(5) 0.01651(14) Uani 1 1 d . . . . .
F43B F 0.65751(8) 0.49948(7) 1.04256(5) 0.02352(17) Uani 1 1 d . . . . .
F44B F 0.64541(8) 0.66836(7) 0.95448(6) 0.02860(19) Uani 1 1 d . . . . .
F45B F 0.58686(7) 0.62438(6) 0.78791(5) 0.02229(16) Uani 1 1 d . . . . .
F46B F 0.53452(6) 0.42064(6) 0.71048(5) 0.01606(13) Uani 1 1 d . . . . .
C11B C 0.40839(9) 0.17877(9) 0.84286(7) 0.01063(17) Uani 1 1 d . . . . .
C12B C 0.31856(9) 0.22984(9) 0.82806(7) 0.01311(19) Uani 1 1 d . . . . .
C13B C 0.21983(9) 0.21967(10) 0.87223(8) 0.0148(2) Uani 1 1 d . . . . .
C14B C 0.20566(10) 0.15395(10) 0.93512(8) 0.0152(2) Uani 1 1 d . . . . .
C15B C 0.29146(10) 0.10130(9) 0.95260(7) 0.01403(19) Uani 1 1 d . . . . .
C16B C 0.39007(9) 0.11481(9) 0.90758(7) 0.01195(18) Uani 1 1 d . . . . .
C21B C 0.62083(9) 0.13550(9) 0.80895(7) 0.01092(18) Uani 1 1 d . . . . .
C22B C 0.58850(9) 0.02191(9) 0.78659(7) 0.01307(19) Uani 1 1 d . . . . .
C23B C 0.66054(11) -0.05041(10) 0.78923(8) 0.0161(2) Uani 1 1 d . . . . .
C24B C 0.77269(10) -0.01004(10) 0.81530(8) 0.0166(2) Uani 1 1 d . . . . .
C25B C 0.81047(10) 0.10157(10) 0.83743(7) 0.0149(2) Uani 1 1 d . . . . .
C26B C 0.73515(9) 0.17159(9) 0.83385(7) 0.01247(18) Uani 1 1 d . . . . .
C31B C 0.51124(9) 0.19077(9) 0.69048(7) 0.01156(18) Uani 1 1 d . . . . .
C32B C 0.60211(10) 0.23091(9) 0.64253(7) 0.01356(19) Uani 1 1 d . . . . .
C33B C 0.60228(11) 0.21066(10) 0.55605(8) 0.0171(2) Uani 1 1 d . . . . .
C34B C 0.50753(11) 0.14502(11) 0.51204(7) 0.0186(2) Uani 1 1 d . . . . .
C35B C 0.41559(11) 0.10119(10) 0.55607(8) 0.0175(2) Uani 1 1 d . . . . .
C36B C 0.41907(10) 0.12425(9) 0.64304(7) 0.01403(19) Uani 1 1 d . . . . .
C41B C 0.56984(9) 0.34314(9) 0.83348(7) 0.01106(18) Uani 1 1 d . . . . .
C42B C 0.60022(9) 0.37143(9) 0.91875(7) 0.01285(19) Uani 1 1 d . . . . .
C43B C 0.62631(10) 0.47834(10) 0.96029(7) 0.0159(2) Uani 1 1 d . . . . .
C44B C 0.62042(10) 0.56426(10) 0.91613(8) 0.0175(2) Uani 1 1 d . . . . .
C45B C 0.59018(10) 0.54145(9) 0.83178(8) 0.0152(2) Uani 1 1 d . . . . .
C46B C 0.56515(9) 0.43305(9) 0.79255(7) 0.01252(18) Uani 1 1 d . . . . .
B1 B 0.52767(10) 0.21197(10) 0.79372(8) 0.01036(19) Uani 1 1 d . . . . .
O1T O -0.03106(13) 0.05210(11) 0.63227(12) 0.0545(4) Uani 1 1 d . . . . .
C1T C -0.11505(14) 0.11466(14) 0.62071(10) 0.0298(3) Uani 1 1 d . . . . .
H1TA H -0.1817 0.0928 0.6549 0.036 Uiso 1 1 calc R . . . .
H1TB H -0.1409 0.1045 0.5609 0.036 Uiso 1 1 calc R . . . .
C2T C -0.05579(16) 0.23202(15) 0.64937(12) 0.0371(4) Uani 1 1 d . . . . .
H2TA H -0.0574 0.2506 0.7111 0.044 Uiso 1 1 calc R . . . .
H2TB H -0.0912 0.2838 0.6222 0.044 Uiso 1 1 calc R . . . .
C3T C 0.06517(15) 0.23479(15) 0.62143(13) 0.0375(4) Uani 1 1 d . . . . .
H3TC H 0.0725 0.2446 0.5615 0.045 Uiso 0.399(18) 1 calc R . P A 2
H3TD H 0.1209 0.2935 0.6563 0.045 Uiso 0.399(18) 1 calc R . P A 2
H3TA H 0.1211 0.2683 0.6682 0.045 Uiso 0.601(18) 1 calc R . P A 1
H3TB H 0.0814 0.2774 0.5739 0.045 Uiso 0.601(18) 1 calc R . P A 1
C4T C 0.0698(5) 0.1119(5) 0.5941(6) 0.0459(13) Uani 0.601(18) 1 d . . P A 1
H4TA H 0.0648 0.0933 0.5322 0.055 Uiso 0.601(18) 1 calc R . P A 1
H4TB H 0.1407 0.0950 0.6160 0.055 Uiso 0.601(18) 1 calc R . P A 1
C5T C 0.0781(6) 0.1248(6) 0.6357(11) 0.047(2) Uani 0.399(18) 1 d . . P A 2
H5TA H 0.1262 0.0958 0.5924 0.056 Uiso 0.399(18) 1 calc R . P A 2
H5TB H 0.1162 0.1294 0.6914 0.056 Uiso 0.399(18) 1 calc R . P A 2
O1S O 0.4680(6) 0.5062(5) 0.5272(3) 0.0855(14) Uani 0.5 1 d D U P B -1
C1S C 0.3399(7) 0.3577(7) 0.5111(5) 0.095(2) Uani 0.5 1 d D U P B -1
H1SA H 0.3025 0.2875 0.4784 0.142 Uiso 0.5 1 calc R . P B -1
H1SB H 0.3691 0.3444 0.5651 0.142 Uiso 0.5 1 calc R . P B -1
H1SC H 0.2849 0.4055 0.5211 0.142 Uiso 0.5 1 calc R . P B -1
C2S C 0.4287(9) 0.4081(7) 0.4673(6) 0.097(2) Uani 0.5 1 d D U P B -1
H2SA H 0.4024 0.4253 0.4131 0.117 Uiso 0.5 1 calc R . P B -1
H2SB H 0.4876 0.3635 0.4576 0.117 Uiso 0.5 1 calc R . P B -1
C3S C 0.5770(8) 0.5565(10) 0.4994(6) 0.114(3) Uani 0.5 1 d D U P B -1
H3SA H 0.5665 0.5825 0.4450 0.137 Uiso 0.5 1 calc R . P B -1
H3SB H 0.6248 0.5007 0.4903 0.137 Uiso 0.5 1 calc R . P B -1
C4S C 0.6417(6) 0.6585(7) 0.5660(3) 0.0795(19) Uani 0.5 1 d D U P B -1
H4SA H 0.7155 0.6902 0.5446 0.119 Uiso 0.5 1 calc R . P B -1
H4SB H 0.5954 0.7146 0.5744 0.119 Uiso 0.5 1 calc R . P B -1
H4SC H 0.6537 0.6328 0.6197 0.119 Uiso 0.5 1 calc R . 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 O1 1.8879(9) . ?
Ni1 N1 2.1207(10) . ?
Ni1 N2 2.1009(11) . ?
Ni1 N3 2.1215(11) . ?
Ni1 N4 2.2348(10) . ?
O1 C1 1.3405(14) . ?
N1 C4 1.4887(15) . ?
N1 C8 1.4814(16) . ?
N1 C12 1.4862(16) . ?
N2 C5 1.4865(15) . ?
N2 C6 1.4779(17) . ?
N2 C7 1.4842(16) . ?
N3 C9 1.4869(17) . ?
N3 C10 1.4855(17) . ?
N3 C11 1.4842(17) . ?
N4 C13 1.4752(16) . ?
N4 C14 1.4725(17) . ?
N4 C15 1.4760(16) . ?
C1 C2 1.4024(17) . ?
C1 C3 1.4032(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3914(17) 2_566 ?
C3 C2 1.3914(17) 2_566 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5203(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5184(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5185(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F12B C12B 1.3507(13) . ?
F13B C13B 1.3431(13) . ?
F14B C14B 1.3401(13) . ?
F15B C15B 1.3440(14) . ?
F16B C16B 1.3474(13) . ?
F22B C22B 1.3506(13) . ?
F23B C23B 1.3436(14) . ?
F24B C24B 1.3410(13) . ?
F25B C25B 1.3433(14) . ?
F26B C26B 1.3492(13) . ?
F32B C32B 1.3516(13) . ?
F33B C33B 1.3417(14) . ?
F34B C34B 1.3421(14) . ?
F35B C35B 1.3437(14) . ?
F36B C36B 1.3521(14) . ?
F42B C42B 1.3512(13) . ?
F43B C43B 1.3468(14) . ?
F44B C44B 1.3382(14) . ?
F45B C45B 1.3401(14) . ?
F46B C46B 1.3459(13) . ?
C11B C12B 1.3972(15) . ?
C11B C16B 1.3905(16) . ?
C11B B1 1.6498(16) . ?
C12B C13B 1.3821(16) . ?
C13B C14B 1.3795(18) . ?
C14B C15B 1.3791(17) . ?
C15B C16B 1.3883(16) . ?
C21B C22B 1.3925(15) . ?
C21B C26B 1.3905(15) . ?
C21B B1 1.6530(16) . ?
C22B C23B 1.3809(16) . ?
C23B C24B 1.3769(18) . ?
C24B C25B 1.3752(18) . ?
C25B C26B 1.3905(16) . ?
C31B C32B 1.3924(16) . ?
C31B C36B 1.3898(16) . ?
C31B B1 1.6485(17) . ?
C32B C33B 1.3797(17) . ?
C33B C34B 1.3826(18) . ?
C34B C35B 1.3774(18) . ?
C35B C36B 1.3878(17) . ?
C41B C42B 1.3940(16) . ?
C41B C46B 1.3906(16) . ?
C41B B1 1.6540(16) . ?
C42B C43B 1.3862(16) . ?
C43B C44B 1.3812(18) . ?
C44B C45B 1.3766(18) . ?
C45B C46B 1.3896(16) . ?
O1T C1T 1.425(2) . ?
O1T C4T 1.475(6) . ?
O1T C5T 1.430(7) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.504(2) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.521(3) . ?
C3T H3TC 0.9900 . ?
C3T H3TD 0.9900 . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.557(6) . ?
C3T C5T 1.467(7) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
O1S C2S 1.447(10) . ?
O1S C3S 1.436(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.376(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.609(11) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
O1 Ni1 N1 166.39(4) . . ?
O1 Ni1 N2 102.19(4) . . ?
O1 Ni1 N3 104.04(4) . . ?
O1 Ni1 N4 85.13(4) . . ?
N1 Ni1 N3 84.33(4) . . ?
N1 Ni1 N4 81.29(4) . . ?
N2 Ni1 N1 84.26(4) . . ?
N2 Ni1 N3 111.26(4) . . ?
N2 Ni1 N4 121.40(4) . . ?
N3 Ni1 N4 123.19(4) . . ?
C1 O1 Ni1 132.08(8) . . ?
C4 N1 Ni1 107.44(7) . . ?
C8 N1 Ni1 105.90(7) . . ?
C8 N1 C4 111.97(9) . . ?
C8 N1 C12 110.57(9) . . ?
C12 N1 Ni1 110.13(7) . . ?
C12 N1 C4 110.67(9) . . ?
C5 N2 Ni1 105.82(7) . . ?
C6 N2 Ni1 114.40(8) . . ?
C6 N2 C5 109.78(10) . . ?
C6 N2 C7 108.22(10) . . ?
C7 N2 Ni1 109.03(7) . . ?
C7 N2 C5 109.52(10) . . ?
C9 N3 Ni1 107.41(8) . . ?
C10 N3 Ni1 103.29(8) . . ?
C10 N3 C9 109.94(10) . . ?
C11 N3 Ni1 120.01(8) . . ?
C11 N3 C9 108.85(11) . . ?
C11 N3 C10 107.00(10) . . ?
C13 N4 Ni1 106.40(7) . . ?
C13 N4 C15 110.07(10) . . ?
C14 N4 Ni1 108.07(8) . . ?
C14 N4 C13 111.53(10) . . ?
C14 N4 C15 107.57(10) . . ?
C15 N4 Ni1 113.25(8) . . ?
O1 C1 C2 122.79(11) . . ?
O1 C1 C3 120.39(11) . . ?
C2 C1 C3 116.80(11) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.69(11) 2_566 . ?
C3 C2 H2 119.2 2_566 . ?
C1 C3 H3 119.2 . . ?
C2 C3 C1 121.51(11) 2_566 . ?
C2 C3 H3 119.2 2_566 . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
N1 C4 C5 109.18(9) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
N2 C5 C4 110.35(10) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C9 110.84(10) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N3 C9 C8 110.85(10) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.38(10) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N4 C13 C12 110.74(10) . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12B C11B B1 118.87(10) . . ?
C16B C11B C12B 113.56(10) . . ?
C16B C11B B1 126.99(9) . . ?
F12B C12B C11B 119.24(10) . . ?
F12B C12B C13B 116.09(10) . . ?
C13B C12B C11B 124.65(11) . . ?
F13B C13B C12B 120.72(11) . . ?
F13B C13B C14B 120.00(10) . . ?
C14B C13B C12B 119.26(10) . . ?
F14B C14B C13B 120.89(11) . . ?
F14B C14B C15B 120.34(11) . . ?
C15B C14B C13B 118.74(10) . . ?
F15B C15B C14B 119.42(10) . . ?
F15B C15B C16B 120.31(11) . . ?
C14B C15B C16B 120.27(11) . . ?
F16B C16B C11B 121.50(10) . . ?
F16B C16B C15B 114.99(10) . . ?
C15B C16B C11B 123.51(10) . . ?
C22B C21B B1 118.59(9) . . ?
C26B C21B C22B 113.62(10) . . ?
C26B C21B B1 127.41(10) . . ?
F22B C22B C21B 119.39(10) . . ?
F22B C22B C23B 116.08(10) . . ?
C23B C22B C21B 124.52(11) . . ?
F23B C23B C22B 120.87(11) . . ?
F23B C23B C24B 119.82(10) . . ?
C24B C23B C22B 119.29(11) . . ?
F24B C24B C23B 120.55(11) . . ?
F24B C24B C25B 120.31(11) . . ?
C25B C24B C23B 119.12(10) . . ?
F25B C25B C24B 119.77(10) . . ?
F25B C25B C26B 120.45(11) . . ?
C24B C25B C26B 119.78(11) . . ?
F26B C26B C21B 121.56(10) . . ?
F26B C26B C25B 114.79(10) . . ?
C25B C26B C21B 123.66(11) . . ?
C32B C31B B1 119.11(10) . . ?
C36B C31B C32B 113.55(10) . . ?
C36B C31B B1 126.86(10) . . ?
F32B C32B C31B 119.13(10) . . ?
F32B C32B C33B 116.29(10) . . ?
C33B C32B C31B 124.58(11) . . ?
F33B C33B C32B 120.91(11) . . ?
F33B C33B C34B 119.78(11) . . ?
C32B C33B C34B 119.31(11) . . ?
F34B C34B C33B 120.37(12) . . ?
F34B C34B C35B 120.78(12) . . ?
C35B C34B C33B 118.85(11) . . ?
F35B C35B C34B 119.77(11) . . ?
F35B C35B C36B 120.42(11) . . ?
C34B C35B C36B 119.81(11) . . ?
F36B C36B C31B 120.92(10) . . ?
F36B C36B C35B 115.18(10) . . ?
C35B C36B C31B 123.88(11) . . ?
C42B C41B B1 119.57(10) . . ?
C46B C41B C42B 113.66(10) . . ?
C46B C41B B1 126.25(10) . . ?
F42B C42B C41B 119.67(10) . . ?
F42B C42B C43B 115.86(10) . . ?
C43B C42B C41B 124.47(11) . . ?
F43B C43B C42B 121.10(11) . . ?
F43B C43B C44B 119.75(10) . . ?
C44B C43B C42B 119.15(11) . . ?
F44B C44B C43B 120.50(11) . . ?
F44B C44B C45B 120.43(11) . . ?
C45B C44B C43B 119.06(11) . . ?
F45B C45B C44B 119.54(10) . . ?
F45B C45B C46B 120.57(11) . . ?
C44B C45B C46B 119.88(11) . . ?
F46B C46B C41B 121.63(10) . . ?
F46B C46B C45B 114.60(10) . . ?
C45B C46B C41B 123.76(11) . . ?
C11B B1 C21B 113.53(9) . . ?
C11B B1 C41B 100.77(8) . . ?
C21B B1 C41B 114.06(9) . . ?
C31B B1 C11B 113.99(9) . . ?
C31B B1 C21B 101.31(8) . . ?
C31B B1 C41B 113.80(9) . . ?
C1T O1T C4T 103.2(2) . . ?
C1T O1T C5T 107.7(3) . . ?
O1T C1T H1TA 110.9 . . ?
O1T C1T H1TB 110.9 . . ?
O1T C1T C2T 104.50(14) . . ?
H1TA C1T H1TB 108.9 . . ?
C2T C1T H1TA 110.9 . . ?
C2T C1T H1TB 110.9 . . ?
C1T C2T H2TA 111.2 . . ?
C1T C2T H2TB 111.2 . . ?
C1T C2T C3T 103.03(14) . . ?
H2TA C2T H2TB 109.1 . . ?
C3T C2T H2TA 111.2 . . ?
C3T C2T H2TB 111.2 . . ?
C2T C3T H3TC 111.7 . . ?
C2T C3T H3TD 111.7 . . ?
C2T C3T H3TA 110.8 . . ?
C2T C3T H3TB 110.8 . . ?
C2T C3T C4T 104.7(2) . . ?
H3TC C3T H3TD 109.5 . . ?
H3TA C3T H3TB 108.9 . . ?
C4T C3T H3TA 110.8 . . ?
C4T C3T H3TB 110.8 . . ?
C5T C3T C2T 100.3(4) . . ?
C5T C3T H3TC 111.7 . . ?
C5T C3T H3TD 111.7 . . ?
O1T C4T C3T 103.1(4) . . ?
O1T C4T H4TA 111.2 . . ?
O1T C4T H4TB 111.2 . . ?
C3T C4T H4TA 111.2 . . ?
C3T C4T H4TB 111.2 . . ?
H4TA C4T H4TB 109.1 . . ?
O1T C5T C3T 110.1(4) . . ?
O1T C5T H5TA 109.6 . . ?
O1T C5T H5TB 109.6 . . ?
C3T C5T H5TA 109.6 . . ?
C3T C5T H5TB 109.6 . . ?
H5TA C5T H5TB 108.2 . . ?
C3S O1S C2S 105.3(5) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S H2SA 112.1 . . ?
O1S C2S H2SB 112.1 . . ?
C1S C2S O1S 98.6(8) . . ?
C1S C2S H2SA 112.1 . . ?
C1S C2S H2SB 112.1 . . ?
H2SA C2S H2SB 109.7 . . ?
O1S C3S H3SA 109.2 . . ?
O1S C3S H3SB 109.2 . . ?
O1S C3S C4S 112.2(7) . . ?
H3SA C3S H3SB 107.9 . . ?
C4S C3S H3SA 109.2 . . ?
C4S C3S H3SB 109.2 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_kjc184sa
_database_code_depnum_ccdc_archive 'CCDC 1958693'
loop_
_audit_author_name
_audit_author_address
'Khetpakorn Chakarawet'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-19
_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        '[(FeMe6tren)2(C6H4O2)][B(C6F5)4]3'
_chemical_formula_moiety         '2(C15 H32 Fe N4 O), 3(B C24 F20), C4 H10 O'
_chemical_formula_sum            'C106 H74 B3 F60 Fe2 N8 O3'
_chemical_formula_weight         2791.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Fe Fe 0.3511 0.8892
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'


_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                   26.788(6)
_cell_length_b                   22.494(5)
_cell_length_c                   19.436(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.506(3)
_cell_angle_gamma                90
_cell_volume                     10970(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3157
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.001
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0802 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8205.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    'dark green'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5588
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            146345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.462
_diffrn_reflns_theta_max         24.462
_diffrn_reflns_theta_min         1.247
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 CMOS detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13074
_reflns_number_total             16841
_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       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.063
_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     1795
_refine_ls_number_reflns         16841
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.036
_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)+(0.0389P)²+24.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_vrf_THETM01_kjc184sa            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data beyond 0.88 A has high value of R(int), due to poor 
crystal quality. These data were not used as they contribute
to more noise rather than improve the data quality.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N6, N5, N7, N8, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, N5A, N7A, N8A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A,
  C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N5A)=Sof(N7A)=Sof(N8A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=
 Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=
 Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(N5)=Sof(N7)=Sof(N8)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B),
 C27(H27A,H27B), C28(H28A,H28B), C19A(H19C,H19D), C20A(H20C,H20D), C23A(H23C,
 H23D), C24A(H24C,H24D), C27A(H27C,H27D), C28A(H28C,H28D), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C1S(H1SA,
 H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.38748(2) 0.50567(2) 0.61246(3) 0.02435(12) Uani 1 1 d . . . . .
O1 O 0.45117(10) 0.47756(11) 0.59731(14) 0.0342(6) Uani 1 1 d . . . . .
N1 N 0.32041(12) 0.53143(13) 0.64679(16) 0.0277(7) Uani 1 1 d . . . . .
N2 N 0.35977(12) 0.58246(12) 0.54110(16) 0.0264(7) Uani 1 1 d . . . . .
N3 N 0.43261(12) 0.52498(13) 0.72760(16) 0.0288(7) Uani 1 1 d . . . . .
N4 N 0.33920(12) 0.42611(12) 0.57510(16) 0.0273(7) Uani 1 1 d . . . . .
C1 C 0.47425(15) 0.48868(15) 0.5505(2) 0.0297(9) Uani 1 1 d . . . . .
C2 C 0.45586(16) 0.46251(16) 0.4798(2) 0.0340(9) Uani 1 1 d . . . . .
H2 H 0.4258 0.4368 0.4663 0.041 Uiso 1 1 calc R . . . .
C3 C 0.51933(16) 0.52625(16) 0.5693(2) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.5325 0.5439 0.6167 0.039 Uiso 1 1 calc R . . . .
C4 C 0.30210(16) 0.59143(15) 0.6165(2) 0.0307(9) Uani 1 1 d . . . . .
H4A H 0.3243 0.6221 0.6498 0.037 Uiso 1 1 calc R . . . .
H4B H 0.2647 0.5974 0.6132 0.037 Uiso 1 1 calc R . . . .
C5 C 0.30603(15) 0.59809(17) 0.5407(2) 0.0331(9) Uani 1 1 d . . . . .
H5A H 0.2793 0.5720 0.5056 0.040 Uiso 1 1 calc R . . . .
H5B H 0.2978 0.6397 0.5239 0.040 Uiso 1 1 calc R . . . .
C6 C 0.39814(16) 0.63099(15) 0.5738(2) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.4337 0.6191 0.5753 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.3991 0.6390 0.6238 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.3870 0.6670 0.5439 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.35749(16) 0.57483(17) 0.4643(2) 0.0343(9) Uani 1 1 d . . . . .
H7A H 0.3930 0.5643 0.4641 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.3458 0.6121 0.4373 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.3323 0.5431 0.4408 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.34035(16) 0.53156(18) 0.7282(2) 0.0345(9) Uani 1 1 d . . . . .
H8A H 0.3402 0.4905 0.7465 0.041 Uiso 1 1 calc R . . . .
H8B H 0.3166 0.5560 0.7459 0.041 Uiso 1 1 calc R . . . .
C9 C 0.39642(16) 0.55645(17) 0.7577(2) 0.0340(9) Uani 1 1 d . . . . .
H9A H 0.3955 0.5992 0.7449 0.041 Uiso 1 1 calc R . . . .
H9B H 0.4104 0.5531 0.8119 0.041 Uiso 1 1 calc R . . . .
C10 C 0.44823(17) 0.46615(16) 0.7637(2) 0.0364(9) Uani 1 1 d . . . . .
H10A H 0.4162 0.4427 0.7579 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.4684 0.4720 0.8161 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.4704 0.4450 0.7409 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.48231(16) 0.55992(18) 0.7435(2) 0.0382(10) Uani 1 1 d . . . . .
H11A H 0.5072 0.5381 0.7260 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.4986 0.5664 0.7966 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.4740 0.5984 0.7184 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.27755(15) 0.48618(16) 0.6164(2) 0.0323(9) Uani 1 1 d . . . . .
H12A H 0.2551 0.4974 0.5657 0.039 Uiso 1 1 calc R . . . .
H12B H 0.2546 0.4851 0.6467 0.039 Uiso 1 1 calc R . . . .
C13 C 0.30131(15) 0.42540(16) 0.6158(2) 0.0305(8) Uani 1 1 d . . . . .
H13A H 0.3202 0.4122 0.6669 0.037 Uiso 1 1 calc R . . . .
H13B H 0.2724 0.3966 0.5923 0.037 Uiso 1 1 calc R . . . .
C14 C 0.30986(16) 0.42631(17) 0.4945(2) 0.0353(9) Uani 1 1 d . . . . .
H14A H 0.2869 0.4615 0.4811 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.2879 0.3904 0.4806 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.3354 0.4272 0.4687 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.37259(17) 0.37171(16) 0.5935(2) 0.0368(9) Uani 1 1 d . . . . .
H15A H 0.3977 0.3721 0.5669 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.3497 0.3365 0.5791 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.3924 0.3706 0.6465 0.055 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.93198(2) 0.48931(2) 1.17563(3) 0.02819(13) Uani 1 1 d . . . . .
O2 O 0.97658(11) 0.46674(12) 1.11927(14) 0.0377(6) Uani 1 1 d . . . . .
N6 N 0.99751(12) 0.49053(13) 1.28017(17) 0.0317(7) Uani 1 1 d . U . . .
C16 C 0.98746(15) 0.48314(16) 1.0621(2) 0.0312(9) Uani 1 1 d . . . . .
C17 C 0.95271(16) 0.46959(17) 0.9900(2) 0.0359(9) Uani 1 1 d . . . . .
H17 H 0.9206 0.4486 0.9834 0.043 Uiso 1 1 calc R . . . .
C18 C 1.03554(15) 0.51394(16) 1.0699(2) 0.0314(9) Uani 1 1 d . . . . .
H18 H 1.0597 0.5231 1.1177 0.038 Uiso 1 1 calc R . . . .
N5 N 0.8848(4) 0.5002(4) 1.2546(5) 0.023(2) Uani 0.498(4) 1 d . U P A 1
N7 N 0.8862(4) 0.4047(5) 1.1564(6) 0.025(2) Uani 0.498(4) 1 d . U P A 1
N8 N 0.8927(4) 0.5709(5) 1.1378(5) 0.025(2) Uani 0.498(4) 1 d . U P A 1
C19 C 0.9228(9) 0.5169(12) 1.3282(12) 0.032(4) Uani 0.498(4) 1 d . U P A 1
H19A H 0.9073 0.5068 1.3661 0.038 Uiso 0.498(4) 1 calc R . P A 1
H19B H 0.9290 0.5603 1.3300 0.038 Uiso 0.498(4) 1 calc R . P A 1
C20 C 0.9757(3) 0.4841(4) 1.3446(4) 0.0280(17) Uani 0.498(4) 1 d . U P A 1
H20A H 0.9706 0.4415 1.3529 0.034 Uiso 0.498(4) 1 calc R . P A 1
H20B H 1.0022 0.5004 1.3901 0.034 Uiso 0.498(4) 1 calc R . P A 1
C21 C 1.0237(3) 0.5532(3) 1.2938(4) 0.0326(19) Uani 0.498(4) 1 d . U P A 1
H21A H 1.0383 0.5622 1.2553 0.049 Uiso 0.498(4) 1 calc GR . P A 1
H21B H 1.0524 0.5539 1.3419 0.049 Uiso 0.498(4) 1 calc GR . P A 1
H21C H 0.9968 0.5831 1.2929 0.049 Uiso 0.498(4) 1 calc GR . P A 1
C22 C 1.0402(3) 0.4485(3) 1.2925(4) 0.0334(18) Uani 0.498(4) 1 d . U P A 1
H22A H 1.0268 0.4082 1.2943 0.050 Uiso 0.498(4) 1 calc GR . P A 1
H22B H 1.0686 0.4575 1.3393 0.050 Uiso 0.498(4) 1 calc GR . P A 1
H22C H 1.0543 0.4512 1.2525 0.050 Uiso 0.498(4) 1 calc GR . P A 1
C23 C 0.8582(3) 0.4429(3) 1.2571(4) 0.0274(17) Uani 0.498(4) 1 d . U P A 1
H23A H 0.8263 0.4502 1.2704 0.033 Uiso 0.498(4) 1 calc R . P A 1
H23B H 0.8828 0.4171 1.2953 0.033 Uiso 0.498(4) 1 calc R . P A 1
C24 C 0.8417(7) 0.4116(7) 1.1825(8) 0.026(3) Uani 0.498(4) 1 d . U P A 1
H24A H 0.8271 0.3719 1.1867 0.032 Uiso 0.498(4) 1 calc R . P A 1
H24B H 0.8132 0.4348 1.1461 0.032 Uiso 0.498(4) 1 calc R . P A 1
C25 C 0.9229(4) 0.3562(3) 1.1978(5) 0.0350(19) Uani 0.498(4) 1 d . U P A 1
H25A H 0.9530 0.3529 1.1803 0.052 Uiso 0.498(4) 1 calc GR . P A 1
H25B H 0.9035 0.3184 1.1897 0.052 Uiso 0.498(4) 1 calc GR . P A 1
H25C H 0.9363 0.3656 1.2503 0.052 Uiso 0.498(4) 1 calc GR . P A 1
C26 C 0.8659(3) 0.3890(4) 1.0778(4) 0.037(2) Uani 0.498(4) 1 d . U P A 1
H26A H 0.8435 0.4214 1.0496 0.056 Uiso 0.498(4) 1 calc GR . P A 1
H26B H 0.8448 0.3525 1.0706 0.056 Uiso 0.498(4) 1 calc GR . P A 1
H26C H 0.8960 0.3828 1.0609 0.056 Uiso 0.498(4) 1 calc GR . P A 1
C27 C 0.8454(3) 0.5466(3) 1.2226(4) 0.0270(17) Uani 0.498(4) 1 d . U P A 1
H27A H 0.8332 0.5637 1.2610 0.032 Uiso 0.498(4) 1 calc R . P A 1
H27B H 0.8141 0.5293 1.1838 0.032 Uiso 0.498(4) 1 calc R . P A 1
C28 C 0.8699(3) 0.5959(4) 1.1896(6) 0.025(2) Uani 0.498(4) 1 d . U P A 1
H28A H 0.8420 0.6252 1.1641 0.030 Uiso 0.498(4) 1 calc R . P A 1
H28B H 0.8980 0.6167 1.2295 0.030 Uiso 0.498(4) 1 calc R . P A 1
C29 C 0.8503(3) 0.5569(3) 1.0661(4) 0.0312(18) Uani 0.498(4) 1 d . U P A 1
H29A H 0.8664 0.5376 1.0336 0.047 Uiso 0.498(4) 1 calc GR . P A 1
H29B H 0.8326 0.5937 1.0432 0.047 Uiso 0.498(4) 1 calc GR . P A 1
H29C H 0.8241 0.5301 1.0742 0.047 Uiso 0.498(4) 1 calc GR . P A 1
C30 C 0.9291(5) 0.6151(6) 1.1232(6) 0.036(3) Uani 0.498(4) 1 d . U P A 1
H30A H 0.9573 0.6257 1.1694 0.054 Uiso 0.498(4) 1 calc GR . P A 1
H30B H 0.9089 0.6508 1.1010 0.054 Uiso 0.498(4) 1 calc GR . P A 1
H30C H 0.9451 0.5978 1.0894 0.054 Uiso 0.498(4) 1 calc GR . P A 1
N5A N 0.8877(4) 0.5204(4) 1.2400(5) 0.026(2) Uani 0.502(4) 1 d . U P A 2
N7A N 0.8741(5) 0.4219(5) 1.1437(6) 0.029(2) Uani 0.502(4) 1 d . U P A 2
N8A N 0.9053(4) 0.5778(5) 1.1214(5) 0.024(2) Uani 0.502(4) 1 d . U P A 2
C19A C 0.9217(9) 0.5083(10) 1.3173(10) 0.025(3) Uani 0.502(4) 1 d . U P A 2
H19C H 0.9174 0.4662 1.3292 0.030 Uiso 0.502(4) 1 calc R . P A 2
H19D H 0.9101 0.5336 1.3505 0.030 Uiso 0.502(4) 1 calc R . P A 2
C20A C 0.9796(3) 0.5203(4) 1.3297(4) 0.0342(18) Uani 0.502(4) 1 d . U P A 2
H20C H 0.9847 0.5636 1.3254 0.041 Uiso 0.502(4) 1 calc R . P A 2
H20D H 1.0015 0.5081 1.3802 0.041 Uiso 0.502(4) 1 calc R . P A 2
C21A C 1.0484(3) 0.5104(4) 1.2761(4) 0.040(2) Uani 0.502(4) 1 d . U P A 2
H21D H 1.0577 0.4857 1.2408 0.059 Uiso 0.502(4) 1 calc GR . P A 2
H21E H 1.0763 0.5068 1.3247 0.059 Uiso 0.502(4) 1 calc GR . P A 2
H21F H 1.0454 0.5520 1.2602 0.059 Uiso 0.502(4) 1 calc GR . P A 2
C22A C 1.0040(3) 0.4231(3) 1.2935(4) 0.0345(19) Uani 0.502(4) 1 d . U P A 2
H22D H 0.9711 0.4066 1.2970 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H22E H 1.0337 0.4155 1.3394 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H22F H 1.0114 0.4042 1.2526 0.052 Uiso 0.502(4) 1 calc GR . P A 2
C23A C 0.8372(3) 0.4852(3) 1.2186(4) 0.0283(17) Uani 0.502(4) 1 d . U P A 2
H23C H 0.8102 0.5034 1.1750 0.034 Uiso 0.502(4) 1 calc R . P A 2
H23D H 0.8230 0.4857 1.2593 0.034 Uiso 0.502(4) 1 calc R . P A 2
C24A C 0.8471(6) 0.4219(6) 1.2016(8) 0.026(3) Uani 0.502(4) 1 d . U P A 2
H24C H 0.8129 0.4000 1.1827 0.031 Uiso 0.502(4) 1 calc R . P A 2
H24D H 0.8703 0.4019 1.2468 0.031 Uiso 0.502(4) 1 calc R . P A 2
C25A C 0.8952(3) 0.3615(4) 1.1412(5) 0.036(2) Uani 0.502(4) 1 d . U P A 2
H25D H 0.9165 0.3615 1.1093 0.054 Uiso 0.502(4) 1 calc GR . P A 2
H25E H 0.8655 0.3335 1.1218 0.054 Uiso 0.502(4) 1 calc GR . P A 2
H25F H 0.9175 0.3493 1.1909 0.054 Uiso 0.502(4) 1 calc GR . P A 2
C26A C 0.8334(3) 0.4344(4) 1.0694(4) 0.0348(19) Uani 0.502(4) 1 d . U P A 2
H26D H 0.8166 0.4730 1.0702 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H26E H 0.8062 0.4032 1.0567 0.052 Uiso 0.502(4) 1 calc GR . P A 2
H26F H 0.8509 0.4352 1.0327 0.052 Uiso 0.502(4) 1 calc GR . P A 2
C27A C 0.8747(4) 0.5848(4) 1.2273(5) 0.028(2) Uani 0.502(4) 1 d . U P A 2
H27C H 0.9054 0.6089 1.2580 0.033 Uiso 0.502(4) 1 calc R . P A 2
H27D H 0.8437 0.5944 1.2416 0.033 Uiso 0.502(4) 1 calc R . P A 2
C28A C 0.8623(3) 0.6000(4) 1.1475(5) 0.0259(18) Uani 0.502(4) 1 d . U P A 2
H28C H 0.8278 0.5819 1.1176 0.031 Uiso 0.502(4) 1 calc R . P A 2
H28D H 0.8590 0.6437 1.1410 0.031 Uiso 0.502(4) 1 calc R . P A 2
C29A C 0.8846(3) 0.5807(3) 1.0397(4) 0.0324(18) Uani 0.502(4) 1 d . U P A 2
H29D H 0.9129 0.5696 1.0212 0.049 Uiso 0.502(4) 1 calc GR . P A 2
H29E H 0.8725 0.6212 1.0240 0.049 Uiso 0.502(4) 1 calc GR . P A 2
H29F H 0.8546 0.5531 1.0202 0.049 Uiso 0.502(4) 1 calc GR . P A 2
C30A C 0.9525(4) 0.6172(5) 1.1475(6) 0.032(3) Uani 0.502(4) 1 d . U P A 2
H30D H 0.9672 0.6166 1.2013 0.048 Uiso 0.502(4) 1 calc GR . P A 2
H30E H 0.9420 0.6578 1.1305 0.048 Uiso 0.502(4) 1 calc GR . P A 2
H30F H 0.9795 0.6031 1.1280 0.048 Uiso 0.502(4) 1 calc GR . P A 2
F102 F 1.03430(9) 0.17277(8) 1.14837(11) 0.0335(5) Uani 1 1 d . . . . .
F103 F 1.08598(9) 0.22706(9) 1.27535(11) 0.0377(5) Uani 1 1 d . . . . .
F104 F 1.11347(9) 0.34408(9) 1.27760(11) 0.0376(5) Uani 1 1 d . . . . .
F105 F 1.08986(9) 0.40398(9) 1.14856(12) 0.0374(5) Uani 1 1 d . . . . .
F106 F 1.03541(9) 0.35280(9) 1.02178(11) 0.0340(5) Uani 1 1 d . . . . .
F112 F 1.08877(8) 0.26015(9) 0.96867(11) 0.0331(5) Uani 1 1 d . . . . .
F113 F 1.16665(9) 0.19486(10) 0.95127(13) 0.0418(6) Uani 1 1 d . . . . .
F114 F 1.16893(9) 0.07485(10) 0.97203(13) 0.0433(6) Uani 1 1 d . . . . .
F115 F 1.08974(9) 0.02193(9) 1.00701(12) 0.0379(5) Uani 1 1 d . . . . .
F116 F 1.01261(8) 0.08496(9) 1.02559(11) 0.0327(5) Uani 1 1 d . . . . .
F122 F 0.93750(9) 0.13012(9) 0.90308(12) 0.0376(5) Uani 1 1 d . . . . .
F123 F 0.85254(10) 0.07047(11) 0.90825(16) 0.0594(8) Uani 1 1 d . . . . .
F124 F 0.81148(10) 0.09520(17) 1.01451(18) 0.0866(11) Uani 1 1 d . . . . .
F125 F 0.85261(10) 0.18741(18) 1.10916(15) 0.0827(11) Uani 1 1 d . . . . .
F126 F 0.93733(10) 0.24547(12) 1.10618(12) 0.0480(6) Uani 1 1 d . . . . .
F92B F 0.92548(9) 0.31822(10) 0.99303(11) 0.0385(5) Uani 1 1 d . . . . .
F93B F 0.87134(9) 0.38373(9) 0.87697(12) 0.0380(5) Uani 1 1 d . . . . .
F94B F 0.88873(9) 0.37132(10) 0.74838(12) 0.0409(6) Uani 1 1 d . . . . .
F95B F 0.95881(10) 0.28686(12) 0.73746(12) 0.0489(6) Uani 1 1 d . . . . .
F96B F 1.00638(9) 0.21477(9) 0.84705(11) 0.0358(5) Uani 1 1 d . . . . .
C101 C 1.03006(15) 0.26008(16) 1.0777(2) 0.0273(8) Uani 1 1 d . . . . .
C102 C 1.04609(15) 0.23145(15) 1.1454(2) 0.0285(8) Uani 1 1 d . . . . .
C103 C 1.07318(15) 0.25788(16) 1.2118(2) 0.0305(9) Uani 1 1 d . . . . .
C104 C 1.08715(15) 0.31691(16) 1.2133(2) 0.0309(9) Uani 1 1 d . . . . .
C105 C 1.07429(15) 0.34686(15) 1.1480(2) 0.0297(8) Uani 1 1 d . . . . .
C106 C 1.04638(15) 0.31880(16) 1.0829(2) 0.0296(8) Uani 1 1 d . . . . .
C111 C 1.04474(14) 0.17677(15) 0.99461(18) 0.0254(8) Uani 1 1 d . . . . .
C112 C 1.08700(15) 0.20060(16) 0.97794(19) 0.0279(8) Uani 1 1 d . . . . .
C113 C 1.12818(15) 0.16819(17) 0.9698(2) 0.0312(9) Uani 1 1 d . . . . .
C114 C 1.12932(15) 0.10800(17) 0.9794(2) 0.0318(9) Uani 1 1 d . . . . .
C115 C 1.08948(15) 0.08173(16) 0.99778(19) 0.0292(8) Uani 1 1 d . . . . .
C116 C 1.04901(14) 0.11584(16) 1.00550(19) 0.0263(8) Uani 1 1 d . . . . .
C121 C 0.94565(15) 0.18716(17) 1.0088(2) 0.0313(9) Uani 1 1 d . . . . .
C122 C 0.91944(15) 0.14381(17) 0.9585(2) 0.0352(9) Uani 1 1 d . . . . .
C123 C 0.87564(17) 0.11204(19) 0.9590(3) 0.0471(12) Uani 1 1 d . . . . .
C124 C 0.85456(18) 0.1259(3) 1.0129(3) 0.0590(15) Uani 1 1 d . . . . .
C125 C 0.87560(17) 0.1713(3) 1.0607(3) 0.0552(14) Uani 1 1 d . . . . .
C126 C 0.91982(16) 0.2005(2) 1.0572(2) 0.0420(11) Uani 1 1 d . . . . .
C91B C 0.97071(14) 0.26369(15) 0.92866(19) 0.0251(8) Uani 1 1 d . . . . .
C92B C 0.93463(15) 0.30772(16) 0.92971(19) 0.0282(8) Uani 1 1 d . . . . .
C93B C 0.90642(15) 0.34305(15) 0.8713(2) 0.0293(8) Uani 1 1 d . . . . .
C94B C 0.91467(15) 0.33606(16) 0.8061(2) 0.0309(9) Uani 1 1 d . . . . .
C95B C 0.94947(16) 0.29354(17) 0.80060(19) 0.0318(9) Uani 1 1 d . . . . .
C96B C 0.97536(15) 0.25791(15) 0.86012(19) 0.0274(8) Uani 1 1 d . . . . .
B3 B 0.99783(18) 0.22185(18) 1.0021(2) 0.0270(9) Uani 1 1 d . . . . .
F12B F 0.28887(8) 0.28777(8) 0.36337(11) 0.0316(5) Uani 1 1 d . . . . .
F13B F 0.21116(9) 0.32384(9) 0.24206(12) 0.0386(5) Uani 1 1 d . . . . .
F14B F 0.16235(8) 0.24521(10) 0.13234(11) 0.0376(5) Uani 1 1 d . . . . .
F15B F 0.19394(8) 0.12912(10) 0.14717(11) 0.0357(5) Uani 1 1 d . . . . .
F16B F 0.27146(8) 0.09226(8) 0.26543(10) 0.0286(5) Uani 1 1 d . . . . .
F22B F 0.26135(8) 0.08504(9) 0.40500(11) 0.0340(5) Uani 1 1 d . . . . .
F23B F 0.27527(9) -0.03100(10) 0.43155(13) 0.0473(6) Uani 1 1 d . . . . .
F24B F 0.37162(10) -0.08265(9) 0.45196(14) 0.0518(7) Uani 1 1 d . . . . .
F25B F 0.45342(9) -0.01426(9) 0.44434(12) 0.0399(5) Uani 1 1 d . . . . .
F26B F 0.44124(8) 0.10064(8) 0.41851(11) 0.0291(5) Uani 1 1 d . . . . .
F32B F 0.37581(8) 0.14326(8) 0.28009(10) 0.0275(5) Uani 1 1 d . . . . .
F33B F 0.45174(8) 0.19699(9) 0.24360(11) 0.0306(5) Uani 1 1 d . . . . .
F34B F 0.49962(8) 0.29796(9) 0.31631(11) 0.0308(5) Uani 1 1 d . . . . .
F35B F 0.47092(8) 0.34006(8) 0.42742(11) 0.0332(5) Uani 1 1 d . . . . .
F36B F 0.39653(8) 0.28720(8) 0.46599(10) 0.0265(4) Uani 1 1 d . . . . .
F42B F 0.42261(8) 0.16650(9) 0.53367(11) 0.0290(5) Uani 1 1 d . . . . .
F43B F 0.42134(8) 0.18847(9) 0.66771(11) 0.0355(5) Uani 1 1 d . . . . .
F44B F 0.32961(9) 0.22595(10) 0.68561(11) 0.0397(5) Uani 1 1 d . . . . .
F45B F 0.23924(9) 0.23569(10) 0.56666(12) 0.0410(6) Uani 1 1 d . . . . .
F46B F 0.23860(8) 0.21142(9) 0.43259(11) 0.0335(5) Uani 1 1 d . . . . .
C11B C 0.28400(14) 0.18811(15) 0.32311(19) 0.0242(8) Uani 1 1 d . . . . .
C12B C 0.26579(14) 0.24612(16) 0.31096(19) 0.0264(8) Uani 1 1 d . . . . .
C13B C 0.22592(15) 0.26639(16) 0.2494(2) 0.0301(8) Uani 1 1 d . . . . .
C14B C 0.20125(14) 0.22697(17) 0.19339(19) 0.0301(8) Uani 1 1 d . . . . .
C15B C 0.21734(14) 0.16879(17) 0.20150(19) 0.0285(8) Uani 1 1 d . . . . .
C16B C 0.25788(14) 0.15089(15) 0.26445(19) 0.0263(8) Uani 1 1 d . . . . .
C21B C 0.34966(14) 0.09956(15) 0.40738(19) 0.0262(8) Uani 1 1 d . . . . .
C22B C 0.31020(15) 0.06239(16) 0.41389(19) 0.0286(8) Uani 1 1 d . . . . .
C23B C 0.31659(16) 0.00225(17) 0.4279(2) 0.0340(9) Uani 1 1 d . . . . .
C24B C 0.36463(17) -0.02382(16) 0.4388(2) 0.0364(10) Uani 1 1 d . . . . .
C25B C 0.40579(15) 0.01051(16) 0.4340(2) 0.0302(8) Uani 1 1 d . . . . .
C26B C 0.39768(14) 0.07096(15) 0.41991(18) 0.0259(8) Uani 1 1 d . . . . .
C31B C 0.38425(14) 0.20909(14) 0.37807(18) 0.0223(7) Uani 1 1 d . . . . .
C32B C 0.39987(14) 0.19166(14) 0.32042(19) 0.0242(8) Uani 1 1 d . . . . .
C33B C 0.43844(14) 0.21867(15) 0.29931(18) 0.0244(8) Uani 1 1 d . . . . .
C34B C 0.46255(14) 0.26890(15) 0.33567(19) 0.0254(8) Uani 1 1 d . . . . .
C35B C 0.44764(14) 0.29021(14) 0.39178(19) 0.0253(8) Uani 1 1 d . . . . .
C36B C 0.40936(14) 0.26124(14) 0.41156(18) 0.0234(8) Uani 1 1 d . . . . .
C41B C 0.33182(14) 0.19108(15) 0.47515(19) 0.0241(8) Uani 1 1 d . . . . .
C42B C 0.37621(14) 0.18495(15) 0.53864(19) 0.0252(8) Uani 1 1 d . . . . .
C43B C 0.37679(15) 0.19627(15) 0.60908(19) 0.0271(8) Uani 1 1 d . . . . .
C44B C 0.33057(16) 0.21444(15) 0.61787(19) 0.0300(9) Uani 1 1 d . . . . .
C45B C 0.28497(15) 0.21971(16) 0.5578(2) 0.0302(9) Uani 1 1 d . . . . .
C46B C 0.28606(14) 0.20747(15) 0.48794(19) 0.0269(8) Uani 1 1 d . . . . .
B1 B 0.33741(16) 0.17212(17) 0.3961(2) 0.0250(9) Uani 1 1 d . . . . .
F52B F 0.77004(8) 0.40843(9) 0.87512(11) 0.0306(5) Uani 1 1 d . . . . .
F53B F 0.78241(9) 0.52053(9) 0.91577(12) 0.0395(5) Uani 1 1 d . . . . .
F54B F 0.69963(10) 0.58555(9) 0.92405(13) 0.0470(6) Uani 1 1 d . . . . .
F55B F 0.60114(10) 0.53450(10) 0.88861(13) 0.0468(6) Uani 1 1 d . . . . .
F56B F 0.58711(8) 0.42061(9) 0.84741(12) 0.0372(5) Uani 1 1 d . . . . .
F62B F 0.59878(8) 0.41688(8) 0.71002(11) 0.0325(5) Uani 1 1 d . . . . .
F63B F 0.52395(9) 0.37806(9) 0.58972(12) 0.0405(6) Uani 1 1 d . . . . .
F64B F 0.49309(8) 0.26269(9) 0.57481(11) 0.0374(5) Uani 1 1 d . . . . .
F65B F 0.54438(9) 0.18333(8) 0.68280(11) 0.0344(5) Uani 1 1 d . . . . .
F66B F 0.62276(8) 0.21949(8) 0.80244(11) 0.0315(5) Uani 1 1 d . . . . .
F72B F 0.70232(8) 0.38071(8) 0.72462(11) 0.0305(5) Uani 1 1 d . . . . .
F73B F 0.77385(9) 0.33515(10) 0.67381(12) 0.0400(5) Uani 1 1 d . . . . .
F74B F 0.82856(9) 0.23360(10) 0.73557(13) 0.0424(6) Uani 1 1 d . . . . .
F75B F 0.80404(9) 0.17746(10) 0.84269(13) 0.0460(6) Uani 1 1 d . . . . .
F76B F 0.73381(9) 0.22247(8) 0.89614(11) 0.0351(5) Uani 1 1 d . . . . .
F82B F 0.75458(8) 0.32664(9) 0.97640(11) 0.0337(5) Uani 1 1 d . . . . .
F83B F 0.75073(9) 0.29942(10) 1.10753(12) 0.0444(6) Uani 1 1 d . . . . .
F84B F 0.65627(10) 0.26981(11) 1.12281(12) 0.0502(6) Uani 1 1 d . . . . .
F85B F 0.56554(9) 0.26995(10) 1.00162(12) 0.0441(6) Uani 1 1 d . . . . .
F86B F 0.56786(8) 0.29838(10) 0.87120(11) 0.0358(5) Uani 1 1 d . . . . .
C51B C 0.67693(14) 0.40815(15) 0.85642(18) 0.0258(8) Uani 1 1 d . . . . .
C52B C 0.72584(14) 0.43673(15) 0.87615(19) 0.0258(8) Uani 1 1 d . . . . .
C53B C 0.73375(15) 0.49540(16) 0.89843(19) 0.0302(9) Uani 1 1 d . . . . .
C54B C 0.69201(17) 0.52841(16) 0.9024(2) 0.0358(10) Uani 1 1 d . . . . .
C55B C 0.64283(16) 0.50271(16) 0.8841(2) 0.0329(9) Uani 1 1 d . . . . .
C56B C 0.63644(15) 0.44357(16) 0.86260(19) 0.0295(8) Uani 1 1 d . . . . .
C61B C 0.61443(14) 0.32046(15) 0.76535(19) 0.0247(8) Uani 1 1 d . . . . .
C62B C 0.58710(14) 0.35802(15) 0.7073(2) 0.0270(8) Uani 1 1 d . . . . .
C63B C 0.54749(14) 0.33905(15) 0.64446(19) 0.0279(8) Uani 1 1 d . . . . .
C64B C 0.53198(14) 0.28081(16) 0.6353(2) 0.0284(8) Uani 1 1 d . . . . .
C65B C 0.55787(14) 0.24136(15) 0.6902(2) 0.0271(8) Uani 1 1 d . . . . .
C66B C 0.59789(14) 0.26171(15) 0.75159(19) 0.0247(8) Uani 1 1 d . . . . .
C71B C 0.71496(14) 0.30602(14) 0.81474(19) 0.0241(8) Uani 1 1 d . . . . .
C72B C 0.72747(15) 0.33044(15) 0.75719(19) 0.0268(8) Uani 1 1 d . . . . .
C73B C 0.76445(15) 0.30807(16) 0.7297(2) 0.0299(9) Uani 1 1 d . . . . .
C74B C 0.79144(15) 0.25679(17) 0.7602(2) 0.0324(9) Uani 1 1 d . . . . .
C75B C 0.77971(15) 0.22953(16) 0.8153(2) 0.0331(9) Uani 1 1 d . . . . .
C76B C 0.74259(15) 0.25381(15) 0.8416(2) 0.0292(8) Uani 1 1 d . . . . .
C81B C 0.66195(15) 0.31159(15) 0.91512(19) 0.0265(8) Uani 1 1 d . . . . .
C82B C 0.70647(15) 0.31146(16) 0.9795(2) 0.0297(8) Uani 1 1 d . . . . .
C83B C 0.70547(16) 0.29768(16) 1.0483(2) 0.0346(9) Uani 1 1 d . . . . .
C84B C 0.65801(17) 0.28334(16) 1.0558(2) 0.0354(9) Uani 1 1 d . . . . .
C85B C 0.61250(16) 0.28364(16) 0.9955(2) 0.0329(9) Uani 1 1 d . . . . .
C86B C 0.61521(15) 0.29826(16) 0.9272(2) 0.0299(8) Uani 1 1 d . . . . .
B2 B 0.66676(17) 0.33626(18) 0.8378(2) 0.0266(9) Uani 1 1 d . . . . .
O1S O 0.28572(13) 0.47294(13) 0.33134(15) 0.0475(7) Uani 1 1 d . . . . .
C1S C 0.1960(2) 0.4888(3) 0.3151(3) 0.090(2) Uani 1 1 d . . . . .
H1SA H 0.1604 0.4954 0.2785 0.135 Uiso 1 1 calc GR . . . .
H1SB H 0.2063 0.5232 0.3479 0.135 Uiso 1 1 calc GR . . . .
H1SC H 0.1954 0.4531 0.3438 0.135 Uiso 1 1 calc GR . . . .
C2S C 0.23482(19) 0.4806(2) 0.2774(2) 0.0518(12) Uani 1 1 d . . . . .
H2SA H 0.2252 0.4453 0.2450 0.062 Uiso 1 1 calc R . . . .
H2SB H 0.2347 0.5159 0.2469 0.062 Uiso 1 1 calc R . . . .
C3S C 0.3287(2) 0.4681(2) 0.3028(3) 0.0555(12) Uani 1 1 d . . . . .
H3SA H 0.3621 0.4822 0.3407 0.067 Uiso 1 1 calc R . . . .
H3SB H 0.3210 0.4944 0.2595 0.067 Uiso 1 1 calc R . . . .
C4S C 0.3368(2) 0.4072(2) 0.2815(3) 0.0736(16) Uani 1 1 d . . . . .
H4SA H 0.3045 0.3936 0.2425 0.110 Uiso 1 1 calc GR . . . .
H4SB H 0.3446 0.3809 0.3242 0.110 Uiso 1 1 calc GR . . . .
H4SC H 0.3668 0.4066 0.2637 0.110 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.936(3) . ?
Fe1 N1 2.202(3) . ?
Fe1 N2 2.177(3) . ?
Fe1 N3 2.182(3) . ?
Fe1 N4 2.178(3) . ?
O1 C1 1.291(4) . ?
N1 C4 1.485(4) . ?
N1 C8 1.482(5) . ?
N1 C12 1.493(5) . ?
N2 C5 1.480(5) . ?
N2 C6 1.481(5) . ?
N2 C7 1.482(5) . ?
N3 C9 1.477(5) . ?
N3 C10 1.488(5) . ?
N3 C11 1.482(5) . ?
N4 C13 1.489(5) . ?
N4 C14 1.486(5) . ?
N4 C15 1.483(5) . ?
C1 C2 1.416(5) . ?
C1 C3 1.413(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(5) 3_666 ?
C3 C2 1.363(5) 3_666 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Fe2 O2 1.950(3) . ?
Fe2 N6 2.171(3) . ?
Fe2 N5 2.318(9) . ?
Fe2 N7 2.224(12) . ?
Fe2 N8 2.116(11) . ?
Fe2 N5A 2.122(10) . ?
Fe2 N7A 2.101(13) . ?
Fe2 N8A 2.249(11) . ?
O2 C16 1.298(4) . ?
N6 C20 1.562(8) . ?
N6 C21 1.556(8) . ?
N6 C22 1.437(8) . ?
N6 C20A 1.389(8) . ?
N6 C21A 1.463(8) . ?
N6 C22A 1.538(8) . ?
C16 C17 1.417(6) . ?
C16 C18 1.423(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(5) 3_767 ?
C18 C17 1.360(5) 3_767 ?
C18 H18 0.9500 . ?
N5 C19 1.48(2) . ?
N5 C23 1.480(11) . ?
N5 C27 1.461(12) . ?
N7 C24 1.458(18) . ?
N7 C25 1.499(12) . ?
N7 C26 1.475(13) . ?
N8 C28 1.461(13) . ?
N8 C29 1.491(12) . ?
N8 C30 1.488(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.53(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.538(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N5A C19A 1.48(2) . ?
N5A C23A 1.496(12) . ?
N5A C27A 1.490(12) . ?
N7A C24A 1.536(17) . ?
N7A C25A 1.480(11) . ?
N7A C26A 1.500(13) . ?
N8A C28A 1.497(11) . ?
N8A C29A 1.487(12) . ?
N8A C30A 1.481(13) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.51(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.505(15) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.507(11) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F102 C102 1.363(4) . ?
F103 C103 1.351(4) . ?
F104 C104 1.347(4) . ?
F105 C105 1.350(4) . ?
F106 C106 1.356(4) . ?
F112 C112 1.355(4) . ?
F113 C113 1.345(4) . ?
F114 C114 1.345(4) . ?
F115 C115 1.357(4) . ?
F116 C116 1.361(4) . ?
F122 C122 1.362(5) . ?
F123 C123 1.342(5) . ?
F124 C124 1.355(5) . ?
F125 C125 1.343(5) . ?
F126 C126 1.355(5) . ?
F92B C92B 1.357(4) . ?
F93B C93B 1.344(4) . ?
F94B C94B 1.350(4) . ?
F95B C95B 1.344(4) . ?
F96B C96B 1.358(4) . ?
C101 C102 1.391(5) . ?
C101 C106 1.384(5) . ?
C101 B3 1.661(6) . ?
C102 C103 1.374(5) . ?
C103 C104 1.377(5) . ?
C104 C105 1.371(5) . ?
C105 C106 1.376(5) . ?
C111 C112 1.390(5) . ?
C111 C116 1.385(5) . ?
C111 B3 1.660(5) . ?
C112 C113 1.377(5) . ?
C113 C114 1.366(5) . ?
C114 C115 1.373(5) . ?
C115 C116 1.379(5) . ?
C121 C122 1.385(6) . ?
C121 C126 1.381(6) . ?
C121 B3 1.646(6) . ?
C122 C123 1.376(6) . ?
C123 C124 1.389(7) . ?
C124 C125 1.363(8) . ?
C125 C126 1.377(6) . ?
C91B C92B 1.389(5) . ?
C91B C96B 1.387(5) . ?
C91B B3 1.650(5) . ?
C92B C93B 1.375(5) . ?
C93B C94B 1.369(5) . ?
C94B C95B 1.365(5) . ?
C95B C96B 1.378(5) . ?
F12B C12B 1.362(4) . ?
F13B C13B 1.344(4) . ?
F14B C14B 1.340(4) . ?
F15B C15B 1.356(4) . ?
F16B C16B 1.366(4) . ?
F22B C22B 1.358(4) . ?
F23B C23B 1.358(4) . ?
F24B C24B 1.348(4) . ?
F25B C25B 1.341(4) . ?
F26B C26B 1.353(4) . ?
F32B C32B 1.364(4) . ?
F33B C33B 1.344(4) . ?
F34B C34B 1.348(4) . ?
F35B C35B 1.350(4) . ?
F36B C36B 1.354(4) . ?
F42B C42B 1.346(4) . ?
F43B C43B 1.342(4) . ?
F44B C44B 1.351(4) . ?
F45B C45B 1.344(4) . ?
F46B C46B 1.350(4) . ?
C11B C12B 1.384(5) . ?
C11B C16B 1.390(5) . ?
C11B B1 1.664(5) . ?
C12B C13B 1.373(5) . ?
C13B C14B 1.380(5) . ?
C14B C15B 1.370(5) . ?
C15B C16B 1.381(5) . ?
C21B C22B 1.388(5) . ?
C21B C26B 1.381(5) . ?
C21B B1 1.664(5) . ?
C22B C23B 1.379(5) . ?
C23B C24B 1.362(6) . ?
C24B C25B 1.375(5) . ?
C25B C26B 1.389(5) . ?
C31B C32B 1.383(5) . ?
C31B C36B 1.395(5) . ?
C31B B1 1.642(5) . ?
C32B C33B 1.379(5) . ?
C33B C34B 1.369(5) . ?
C34B C35B 1.373(5) . ?
C35B C36B 1.379(5) . ?
C41B C42B 1.388(5) . ?
C41B C46B 1.383(5) . ?
C41B B1 1.651(5) . ?
C42B C43B 1.387(5) . ?
C43B C44B 1.370(5) . ?
C44B C45B 1.367(5) . ?
C45B C46B 1.396(5) . ?
F52B C52B 1.350(4) . ?
F53B C53B 1.351(4) . ?
F54B C54B 1.345(4) . ?
F55B C55B 1.354(4) . ?
F56B C56B 1.352(4) . ?
F62B C62B 1.357(4) . ?
F63B C63B 1.353(4) . ?
F64B C64B 1.333(4) . ?
F65B C65B 1.349(4) . ?
F66B C66B 1.364(4) . ?
F72B C72B 1.355(4) . ?
F73B C73B 1.344(4) . ?
F74B C74B 1.350(4) . ?
F75B C75B 1.355(4) . ?
F76B C76B 1.361(4) . ?
F82B C82B 1.355(4) . ?
F83B C83B 1.349(4) . ?
F84B C84B 1.355(4) . ?
F85B C85B 1.341(4) . ?
F86B C86B 1.351(4) . ?
C51B C52B 1.388(5) . ?
C51B C56B 1.385(5) . ?
C51B B2 1.659(5) . ?
C52B C53B 1.382(5) . ?
C53B C54B 1.367(6) . ?
C54B C55B 1.367(6) . ?
C55B C56B 1.387(5) . ?
C61B C62B 1.394(5) . ?
C61B C66B 1.390(5) . ?
C61B B2 1.641(5) . ?
C62B C63B 1.375(5) . ?
C63B C64B 1.367(5) . ?
C64B C65B 1.373(5) . ?
C65B C66B 1.374(5) . ?
C71B C72B 1.388(5) . ?
C71B C76B 1.389(5) . ?
C71B B2 1.654(5) . ?
C72B C73B 1.375(5) . ?
C73B C74B 1.380(5) . ?
C74B C75B 1.364(6) . ?
C75B C76B 1.379(5) . ?
C81B C82B 1.394(5) . ?
C81B C86B 1.385(5) . ?
C81B B2 1.648(5) . ?
C82B C83B 1.381(5) . ?
C83B C84B 1.368(6) . ?
C84B C85B 1.363(6) . ?
C85B C86B 1.393(5) . ?
O1S C2S 1.409(5) . ?
O1S C3S 1.447(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.478(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.467(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
O1 Fe1 N1 171.09(11) . . ?
O1 Fe1 N2 106.51(11) . . ?
O1 Fe1 N3 91.13(11) . . ?
O1 Fe1 N4 97.64(11) . . ?
N2 Fe1 N1 81.48(11) . . ?
N2 Fe1 N3 115.99(11) . . ?
N2 Fe1 N4 114.18(11) . . ?
N3 Fe1 N1 81.65(11) . . ?
N4 Fe1 N1 82.24(11) . . ?
N4 Fe1 N3 123.80(11) . . ?
C1 O1 Fe1 135.1(2) . . ?
C4 N1 Fe1 108.1(2) . . ?
C4 N1 C12 111.2(3) . . ?
C8 N1 Fe1 107.3(2) . . ?
C8 N1 C4 111.5(3) . . ?
C8 N1 C12 111.3(3) . . ?
C12 N1 Fe1 107.3(2) . . ?
C5 N2 Fe1 107.8(2) . . ?
C5 N2 C6 110.8(3) . . ?
C5 N2 C7 109.0(3) . . ?
C6 N2 Fe1 106.3(2) . . ?
C6 N2 C7 107.1(3) . . ?
C7 N2 Fe1 115.7(2) . . ?
C9 N3 Fe1 107.2(2) . . ?
C9 N3 C10 110.8(3) . . ?
C9 N3 C11 109.2(3) . . ?
C10 N3 Fe1 105.7(2) . . ?
C11 N3 Fe1 117.0(2) . . ?
C11 N3 C10 106.8(3) . . ?
C13 N4 Fe1 105.5(2) . . ?
C14 N4 Fe1 112.4(2) . . ?
C14 N4 C13 110.6(3) . . ?
C15 N4 Fe1 111.1(2) . . ?
C15 N4 C13 109.2(3) . . ?
C15 N4 C14 107.9(3) . . ?
O1 C1 C2 120.9(3) . . ?
O1 C1 C3 120.7(3) . . ?
C3 C1 C2 118.3(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) 3_666 . ?
C3 C2 H2 119.6 3_666 . ?
C1 C3 H3 119.6 . . ?
C2 C3 C1 120.8(4) 3_666 . ?
C2 C3 H3 119.6 3_666 . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.4(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C4 111.7(3) . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.1(3) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C8 112.0(3) . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.6(3) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N4 C13 C12 111.3(3) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Fe2 N6 94.31(12) . . ?
O2 Fe2 N5 169.4(2) . . ?
O2 Fe2 N7 95.3(3) . . ?
O2 Fe2 N8 111.0(3) . . ?
O2 Fe2 N5A 175.1(3) . . ?
O2 Fe2 N7A 100.4(3) . . ?
O2 Fe2 N8A 97.1(2) . . ?
N6 Fe2 N5 80.1(3) . . ?
N6 Fe2 N7 112.7(3) . . ?
N6 Fe2 N8A 116.6(3) . . ?
N7 Fe2 N5 78.7(4) . . ?
N8 Fe2 N6 117.1(3) . . ?
N8 Fe2 N5 79.5(3) . . ?
N8 Fe2 N7 120.4(4) . . ?
N5A Fe2 N6 83.1(3) . . ?
N5A Fe2 N8A 80.4(3) . . ?
N7A Fe2 N6 123.8(3) . . ?
N7A Fe2 N5A 84.6(4) . . ?
N7A Fe2 N8A 114.8(4) . . ?
C16 O2 Fe2 140.6(2) . . ?
C20 N6 Fe2 110.0(3) . . ?
C21 N6 Fe2 109.8(3) . . ?
C21 N6 C20 102.7(5) . . ?
C22 N6 Fe2 118.9(4) . . ?
C22 N6 C20 107.7(5) . . ?
C22 N6 C21 106.4(5) . . ?
C20A N6 Fe2 107.0(4) . . ?
C20A N6 C21A 116.4(5) . . ?
C20A N6 C22A 113.9(5) . . ?
C21A N6 Fe2 114.7(4) . . ?
C21A N6 C22A 104.9(5) . . ?
C22A N6 Fe2 98.8(3) . . ?
O2 C16 C17 121.3(3) . . ?
O2 C16 C18 120.8(3) . . ?
C17 C16 C18 117.9(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(4) 3_767 . ?
C18 C17 H17 119.4 3_767 . ?
C16 C18 H18 119.6 . . ?
C17 C18 C16 120.8(4) 3_767 . ?
C17 C18 H18 119.6 3_767 . ?
C19 N5 Fe2 108.5(11) . . ?
C23 N5 Fe2 108.1(6) . . ?
C23 N5 C19 111.3(12) . . ?
C27 N5 Fe2 105.9(5) . . ?
C27 N5 C19 112.2(12) . . ?
C27 N5 C23 110.6(8) . . ?
C24 N7 Fe2 108.7(8) . . ?
C24 N7 C25 110.7(11) . . ?
C24 N7 C26 109.7(10) . . ?
C25 N7 Fe2 108.3(7) . . ?
C26 N7 Fe2 111.1(7) . . ?
C26 N7 C25 108.4(9) . . ?
C28 N8 Fe2 111.8(6) . . ?
C28 N8 C29 111.1(9) . . ?
C28 N8 C30 109.7(9) . . ?
C29 N8 Fe2 105.3(6) . . ?
C30 N8 Fe2 111.5(7) . . ?
C30 N8 C29 107.3(8) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 C20 110.5(14) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
N6 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
C19 C20 N6 111.6(11) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 C24 110.6(8) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
N7 C24 C23 112.2(12) . . ?
N7 C24 H24A 109.2 . . ?
N7 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.7 . . ?
N5 C27 H27B 109.7 . . ?
N5 C27 C28 110.0(7) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N8 C28 C27 110.7(7) . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19A N5A Fe2 105.3(10) . . ?
C19A N5A C23A 110.9(11) . . ?
C19A N5A C27A 111.8(11) . . ?
C23A N5A Fe2 107.4(6) . . ?
C27A N5A Fe2 111.6(6) . . ?
C27A N5A C23A 109.5(8) . . ?
C24A N7A Fe2 105.7(8) . . ?
C25A N7A Fe2 115.0(7) . . ?
C25A N7A C24A 107.9(10) . . ?
C25A N7A C26A 107.3(9) . . ?
C26A N7A Fe2 111.2(7) . . ?
C26A N7A C24A 109.7(10) . . ?
C28A N8A Fe2 107.0(6) . . ?
C29A N8A Fe2 118.5(7) . . ?
C29A N8A C28A 107.6(8) . . ?
C30A N8A Fe2 106.0(7) . . ?
C30A N8A C28A 110.5(9) . . ?
C30A N8A C29A 107.1(8) . . ?
N5A C19A H19C 109.4 . . ?
N5A C19A H19D 109.4 . . ?
N5A C19A C20A 111.2(14) . . ?
H19C C19A H19D 108.0 . . ?
C20A C19A H19C 109.4 . . ?
C20A C19A H19D 109.4 . . ?
N6 C20A C19A 112.8(9) . . ?
N6 C20A H20C 109.0 . . ?
N6 C20A H20D 109.0 . . ?
C19A C20A H20C 109.0 . . ?
C19A C20A H20D 109.0 . . ?
H20C C20A H20D 107.8 . . ?
N6 C21A H21D 109.5 . . ?
N6 C21A H21E 109.5 . . ?
N6 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N6 C22A H22D 109.5 . . ?
N6 C22A H22E 109.5 . . ?
N6 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N5A C23A H23C 109.6 . . ?
N5A C23A H23D 109.6 . . ?
N5A C23A C24A 110.5(9) . . ?
H23C C23A H23D 108.1 . . ?
C24A C23A H23C 109.6 . . ?
C24A C23A H23D 109.6 . . ?
N7A C24A H24C 109.9 . . ?
N7A C24A H24D 109.9 . . ?
C23A C24A N7A 109.1(10) . . ?
C23A C24A H24C 109.9 . . ?
C23A C24A H24D 109.9 . . ?
H24C C24A H24D 108.3 . . ?
N7A C25A H25D 109.5 . . ?
N7A C25A H25E 109.5 . . ?
N7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N7A C26A H26D 109.5 . . ?
N7A C26A H26E 109.5 . . ?
N7A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N5A C27A H27C 109.6 . . ?
N5A C27A H27D 109.6 . . ?
N5A C27A C28A 110.3(7) . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A H27C 109.6 . . ?
C28A C27A H27D 109.6 . . ?
N8A C28A C27A 110.7(8) . . ?
N8A C28A H28C 109.5 . . ?
N8A C28A H28D 109.5 . . ?
C27A C28A H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
H28C C28A H28D 108.1 . . ?
N8A C29A H29D 109.5 . . ?
N8A C29A H29E 109.5 . . ?
N8A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N8A C30A H30D 109.5 . . ?
N8A C30A H30E 109.5 . . ?
N8A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C102 C101 B3 119.4(3) . . ?
C106 C101 C102 112.8(3) . . ?
C106 C101 B3 127.7(3) . . ?
F102 C102 C101 119.3(3) . . ?
F102 C102 C103 115.7(3) . . ?
C103 C102 C101 125.1(3) . . ?
F103 C103 C102 121.2(3) . . ?
F103 C103 C104 119.7(3) . . ?
C102 C103 C104 119.2(3) . . ?
F104 C104 C103 120.5(3) . . ?
F104 C104 C105 121.1(3) . . ?
C105 C104 C103 118.4(3) . . ?
F105 C105 C104 118.9(3) . . ?
F105 C105 C106 120.8(3) . . ?
C104 C105 C106 120.3(3) . . ?
F106 C106 C101 120.6(3) . . ?
F106 C106 C105 115.3(3) . . ?
C105 C106 C101 124.1(3) . . ?
C112 C111 B3 119.2(3) . . ?
C116 C111 C112 112.8(3) . . ?
C116 C111 B3 128.0(3) . . ?
F112 C112 C111 118.8(3) . . ?
F112 C112 C113 116.2(3) . . ?
C113 C112 C111 125.0(3) . . ?
F113 C113 C112 120.9(3) . . ?
F113 C113 C114 119.7(3) . . ?
C114 C113 C112 119.3(3) . . ?
F114 C114 C113 121.1(4) . . ?
F114 C114 C115 120.2(3) . . ?
C113 C114 C115 118.7(3) . . ?
F115 C115 C114 119.5(3) . . ?
F115 C115 C116 120.3(3) . . ?
C114 C115 C116 120.1(3) . . ?
F116 C116 C111 121.3(3) . . ?
F116 C116 C115 114.6(3) . . ?
C115 C116 C111 124.1(3) . . ?
C122 C121 B3 120.8(3) . . ?
C126 C121 C122 112.5(4) . . ?
C126 C121 B3 126.4(4) . . ?
F122 C122 C121 119.0(3) . . ?
F122 C122 C123 115.3(4) . . ?
C123 C122 C121 125.7(4) . . ?
F123 C123 C122 122.1(4) . . ?
F123 C123 C124 120.4(4) . . ?
C122 C123 C124 117.5(5) . . ?
F124 C124 C123 118.6(5) . . ?
F124 C124 C125 121.2(5) . . ?
C125 C124 C123 120.2(4) . . ?
F125 C125 C124 119.9(4) . . ?
F125 C125 C126 121.3(5) . . ?
C124 C125 C126 118.8(4) . . ?
F126 C126 C121 120.5(4) . . ?
F126 C126 C125 114.4(4) . . ?
C125 C126 C121 125.1(5) . . ?
C92B C91B B3 119.4(3) . . ?
C96B C91B C92B 112.2(3) . . ?
C96B C91B B3 128.1(3) . . ?
F92B C92B C91B 119.0(3) . . ?
F92B C92B C93B 115.3(3) . . ?
C93B C92B C91B 125.7(3) . . ?
F93B C93B C92B 121.6(3) . . ?
F93B C93B C94B 119.9(3) . . ?
C94B C93B C92B 118.5(3) . . ?
F94B C94B C93B 119.9(3) . . ?
F94B C94B C95B 120.9(3) . . ?
C95B C94B C93B 119.2(3) . . ?
F95B C95B C94B 120.0(3) . . ?
F95B C95B C96B 120.1(3) . . ?
C94B C95B C96B 119.9(3) . . ?
F96B C96B C91B 120.9(3) . . ?
F96B C96B C95B 114.8(3) . . ?
C95B C96B C91B 124.3(3) . . ?
C111 B3 C101 102.7(3) . . ?
C121 B3 C101 111.6(3) . . ?
C121 B3 C111 114.0(3) . . ?
C121 B3 C91B 102.1(3) . . ?
C91B B3 C101 113.9(3) . . ?
C91B B3 C111 112.9(3) . . ?
C12B C11B C16B 112.5(3) . . ?
C12B C11B B1 119.7(3) . . ?
C16B C11B B1 127.2(3) . . ?
F12B C12B C11B 118.7(3) . . ?
F12B C12B C13B 115.7(3) . . ?
C13B C12B C11B 125.6(3) . . ?
F13B C13B C12B 121.4(3) . . ?
F13B C13B C14B 119.5(3) . . ?
C12B C13B C14B 119.0(3) . . ?
F14B C14B C13B 120.7(3) . . ?
F14B C14B C15B 120.7(3) . . ?
C15B C14B C13B 118.6(3) . . ?
F15B C15B C14B 119.9(3) . . ?
F15B C15B C16B 120.2(3) . . ?
C14B C15B C16B 119.9(3) . . ?
F16B C16B C11B 121.0(3) . . ?
F16B C16B C15B 114.6(3) . . ?
C15B C16B C11B 124.4(3) . . ?
C22B C21B B1 118.8(3) . . ?
C26B C21B C22B 113.3(3) . . ?
C26B C21B B1 127.5(3) . . ?
F22B C22B C21B 119.6(3) . . ?
F22B C22B C23B 116.1(3) . . ?
C23B C22B C21B 124.3(4) . . ?
F23B C23B C22B 120.3(4) . . ?
F23B C23B C24B 119.9(3) . . ?
C24B C23B C22B 119.9(3) . . ?
F24B C24B C23B 120.9(4) . . ?
F24B C24B C25B 120.2(4) . . ?
C23B C24B C25B 119.0(3) . . ?
F25B C25B C24B 120.0(3) . . ?
F25B C25B C26B 120.7(3) . . ?
C24B C25B C26B 119.3(4) . . ?
F26B C26B C21B 121.5(3) . . ?
F26B C26B C25B 114.3(3) . . ?
C21B C26B C25B 124.2(3) . . ?
C32B C31B C36B 112.5(3) . . ?
C32B C31B B1 120.0(3) . . ?
C36B C31B B1 127.3(3) . . ?
F32B C32B C31B 118.4(3) . . ?
F32B C32B C33B 115.7(3) . . ?
C33B C32B C31B 125.9(3) . . ?
F33B C33B C32B 121.2(3) . . ?
F33B C33B C34B 120.3(3) . . ?
C34B C33B C32B 118.5(3) . . ?
F34B C34B C33B 121.1(3) . . ?
F34B C34B C35B 120.0(3) . . ?
C33B C34B C35B 118.8(3) . . ?
F35B C35B C34B 119.1(3) . . ?
F35B C35B C36B 120.3(3) . . ?
C34B C35B C36B 120.6(3) . . ?
F36B C36B C31B 121.0(3) . . ?
F36B C36B C35B 115.6(3) . . ?
C35B C36B C31B 123.5(3) . . ?
C42B C41B B1 118.2(3) . . ?
C46B C41B C42B 113.8(3) . . ?
C46B C41B B1 127.7(3) . . ?
F42B C42B C41B 119.5(3) . . ?
F42B C42B C43B 115.9(3) . . ?
C43B C42B C41B 124.7(3) . . ?
F43B C43B C42B 120.9(3) . . ?
F43B C43B C44B 120.5(3) . . ?
C44B C43B C42B 118.6(3) . . ?
F44B C44B C43B 120.3(3) . . ?
F44B C44B C45B 119.9(3) . . ?
C45B C44B C43B 119.7(3) . . ?
F45B C45B C44B 119.7(3) . . ?
F45B C45B C46B 120.5(3) . . ?
C44B C45B C46B 119.8(3) . . ?
F46B C46B C41B 121.4(3) . . ?
F46B C46B C45B 115.3(3) . . ?
C41B C46B C45B 123.3(3) . . ?
C11B B1 C21B 113.3(3) . . ?
C31B B1 C11B 101.6(3) . . ?
C31B B1 C21B 113.2(3) . . ?
C31B B1 C41B 113.2(3) . . ?
C41B B1 C11B 114.0(3) . . ?
C41B B1 C21B 102.1(3) . . ?
C52B C51B B2 125.4(3) . . ?
C56B C51B C52B 113.7(3) . . ?
C56B C51B B2 120.4(3) . . ?
F52B C52B C51B 121.7(3) . . ?
F52B C52B C53B 114.6(3) . . ?
C53B C52B C51B 123.7(3) . . ?
F53B C53B C52B 120.4(3) . . ?
F53B C53B C54B 119.7(3) . . ?
C54B C53B C52B 119.9(4) . . ?
F54B C54B C53B 119.9(4) . . ?
F54B C54B C55B 120.8(4) . . ?
C55B C54B C53B 119.2(3) . . ?
F55B C55B C54B 120.1(3) . . ?
F55B C55B C56B 120.6(4) . . ?
C54B C55B C56B 119.4(3) . . ?
F56B C56B C51B 119.8(3) . . ?
F56B C56B C55B 116.1(3) . . ?
C51B C56B C55B 124.1(4) . . ?
C62B C61B B2 127.7(3) . . ?
C66B C61B C62B 112.3(3) . . ?
C66B C61B B2 119.3(3) . . ?
F62B C62B C61B 120.7(3) . . ?
F62B C62B C63B 115.7(3) . . ?
C63B C62B C61B 123.6(3) . . ?
F63B C63B C62B 119.9(3) . . ?
F63B C63B C64B 118.9(3) . . ?
C64B C63B C62B 121.2(3) . . ?
F64B C64B C63B 121.1(3) . . ?
F64B C64B C65B 120.9(3) . . ?
C63B C64B C65B 118.1(3) . . ?
F65B C65B C64B 120.0(3) . . ?
F65B C65B C66B 120.9(3) . . ?
C64B C65B C66B 119.1(3) . . ?
F66B C66B C61B 118.7(3) . . ?
F66B C66B C65B 115.6(3) . . ?
C65B C66B C61B 125.7(3) . . ?
C72B C71B C76B 112.9(3) . . ?
C72B C71B B2 119.2(3) . . ?
C76B C71B B2 127.6(3) . . ?
F72B C72B C71B 119.1(3) . . ?
F72B C72B C73B 115.6(3) . . ?
C73B C72B C71B 125.3(3) . . ?
F73B C73B C72B 120.8(3) . . ?
F73B C73B C74B 120.5(3) . . ?
C72B C73B C74B 118.7(3) . . ?
F74B C74B C73B 120.7(4) . . ?
F74B C74B C75B 120.4(3) . . ?
C75B C74B C73B 118.9(3) . . ?
F75B C75B C74B 119.0(3) . . ?
F75B C75B C76B 120.5(4) . . ?
C74B C75B C76B 120.5(3) . . ?
F76B C76B C71B 121.1(3) . . ?
F76B C76B C75B 115.3(3) . . ?
C75B C76B C71B 123.7(3) . . ?
C82B C81B B2 120.2(3) . . ?
C86B C81B C82B 112.8(3) . . ?
C86B C81B B2 126.2(3) . . ?
F82B C82B C81B 119.2(3) . . ?
F82B C82B C83B 116.1(3) . . ?
C83B C82B C81B 124.7(4) . . ?
F83B C83B C82B 120.2(4) . . ?
F83B C83B C84B 120.4(3) . . ?
C84B C83B C82B 119.3(4) . . ?
F84B C84B C83B 120.1(4) . . ?
F84B C84B C85B 120.4(4) . . ?
C85B C84B C83B 119.5(3) . . ?
F85B C85B C84B 120.4(3) . . ?
F85B C85B C86B 120.2(4) . . ?
C84B C85B C86B 119.4(4) . . ?
F86B C86B C81B 120.8(3) . . ?
F86B C86B C85B 114.8(3) . . ?
C81B C86B C85B 124.3(4) . . ?
C61B B2 C51B 115.1(3) . . ?
C61B B2 C71B 101.0(3) . . ?
C61B B2 C81B 113.2(3) . . ?
C71B B2 C51B 112.1(3) . . ?
C81B B2 C51B 100.9(3) . . ?
C81B B2 C71B 115.2(3) . . ?
C2S O1S C3S 114.7(3) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 108.2(4) . . ?
O1S C2S H2SA 110.1 . . ?
O1S C2S H2SB 110.1 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
O1S C3S H3SA 108.9 . . ?
O1S C3S H3SB 108.9 . . ?
O1S C3S C4S 113.3(4) . . ?
H3SA C3S H3SB 107.7 . . ?
C4S C3S H3SA 108.9 . . ?
C4S C3S H3SB 108.9 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-DFB/Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_kjc181sa
_database_code_depnum_ccdc_archive 'CCDC 1958695'
loop_
_audit_author_name
_audit_author_address
'Khetpakorn Chakarawet'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-22
_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        '[(NiMe6tren)2(C6H4O2)][B(C6F5)4]3'
_chemical_formula_moiety         '2(C15 H32 N4 Ni O), 3(B C24 F20), C4 H10 O'
_chemical_formula_sum            'C106 H74 B3 F60 N8 Ni2 O3'
_chemical_formula_weight         2797.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Ni Ni 0.3378 1.1683
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                   26.694(10)
_cell_length_b                   22.411(8)
_cell_length_c                   19.450(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.424(4)
_cell_angle_gamma                90
_cell_volume                     10905(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    100
_cell_measurement_theta_max      13.969
_cell_measurement_theta_min      2.317
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.7268.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5604
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        20.718
_diffrn_reflns_theta_max         20.718
_diffrn_reflns_theta_min         1.251
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8303
_reflns_number_total             10441
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.060
_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     1712
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.036
_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)+(0.0399P)²+34.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_vrf_THETM01_kjc181sa            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracts poorly. Reflections 
were observed up to 1.03 A due to poor crystal quality. Several crystals
were attempted and all gave the same results.
;
_vrf_PLAT088_kjc181sa            
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.10 Note  
RESPONSE: The data has poor resolution, and the asymmetric unit
contains the full molecule. Nevertheless, refinement is stable 
with only the need of restraints on the disordered parts.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C27 \\sim N5-C27A
 with sigma of 0.02
 N8-C30A \\sim N8-C30 \\sim N8-C29A \\sim N8-C29 \\sim N8-C28A \\sim N8-C28
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, N7, N8, C24, C25, C26, C27, C28, C29, C30, C24A, C25A, C26A, C27A, C28A,
 C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C23(H23C,H23D),
 C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B), C24A(H24C,H24D), C27A(H27C,
 H27D), C28A(H28C,H28D), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
5.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C25A(H25D,H25E,H25F), C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.61380(3) 0.50627(3) 0.88710(4) 0.0415(2) Uani 1 1 d . . . . .
O1 O 0.54875(18) 0.48248(19) 0.9015(2) 0.0584(12) Uani 1 1 d . . . . .
N1 N 0.6761(2) 0.5286(2) 0.8518(3) 0.0463(13) Uani 1 1 d . . . . .
N2 N 0.6369(2) 0.5798(2) 0.9562(3) 0.0435(13) Uani 1 1 d . . . . .
N3 N 0.6599(2) 0.4282(2) 0.9306(3) 0.0434(13) Uani 1 1 d . . . . .
N4 N 0.5658(2) 0.5271(2) 0.7749(3) 0.0494(14) Uani 1 1 d . . . . .
C1 C 0.5269(3) 0.4910(3) 0.9507(4) 0.0469(17) Uani 1 1 d . . . . .
C2 C 0.5453(3) 0.4640(3) 1.0191(4) 0.0551(18) Uani 1 1 d . . . . .
H2 H 0.5760 0.4390 1.0320 0.066 Uiso 1 1 calc R . . . .
C3 C 0.4803(3) 0.5270(3) 0.9314(4) 0.0529(18) Uani 1 1 d . . . . .
H3 H 0.4667 0.5448 0.8842 0.064 Uiso 1 1 calc R . . . .
C4 C 0.6940(3) 0.5895(3) 0.8813(3) 0.0482(17) Uani 1 1 d . . . . .
H4A H 0.6712 0.6199 0.8481 0.058 Uiso 1 1 calc R . . . .
H4B H 0.7314 0.5960 0.8839 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6906(3) 0.5959(3) 0.9567(4) 0.0500(17) Uani 1 1 d . . . . .
H5A H 0.7176 0.5697 0.9915 0.060 Uiso 1 1 calc R . . . .
H5B H 0.6987 0.6376 0.9736 0.060 Uiso 1 1 calc R . . . .
C6 C 0.5987(3) 0.6280(3) 0.9241(4) 0.0549(18) Uani 1 1 d . . . . .
H6A H 0.5991 0.6376 0.8752 0.082 Uiso 1 1 calc GR . . . .
H6B H 0.6088 0.6634 0.9555 0.082 Uiso 1 1 calc GR . . . .
H6C H 0.5627 0.6152 0.9203 0.082 Uiso 1 1 calc GR . . . .
C7 C 0.6398(3) 0.5720(3) 1.0333(3) 0.0526(18) Uani 1 1 d . . . . .
H7A H 0.6042 0.5623 1.0342 0.079 Uiso 1 1 calc GR . . . .
H7B H 0.6525 0.6091 1.0606 0.079 Uiso 1 1 calc GR . . . .
H7C H 0.6646 0.5395 1.0561 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.7195(3) 0.4838(3) 0.8825(4) 0.0490(17) Uani 1 1 d . . . . .
H8A H 0.7413 0.4810 0.8507 0.059 Uiso 1 1 calc R . . . .
H8B H 0.7431 0.4966 0.9319 0.059 Uiso 1 1 calc R . . . .
C9 C 0.6961(3) 0.4242(3) 0.8875(3) 0.0476(17) Uani 1 1 d . . . . .
H9A H 0.6759 0.4093 0.8376 0.057 Uiso 1 1 calc R . . . .
H9B H 0.7252 0.3955 0.9113 0.057 Uiso 1 1 calc R . . . .
C10 C 0.6915(3) 0.4282(3) 1.0097(3) 0.0535(18) Uani 1 1 d . . . . .
H10A H 0.7159 0.4624 1.0213 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.7122 0.3912 1.0225 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.6674 0.4310 1.0377 0.080 Uiso 1 1 calc GR . . . .
C11 C 0.6250(3) 0.3748(3) 0.9153(4) 0.0559(18) Uani 1 1 d . . . . .
H11A H 0.6000 0.3779 0.9418 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.6471 0.3390 0.9313 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.6050 0.3723 0.8625 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.6563(3) 0.5278(3) 0.7710(3) 0.0532(18) Uani 1 1 d . . . . .
H12A H 0.6547 0.4862 0.7532 0.064 Uiso 1 1 calc R . . . .
H12B H 0.6810 0.5506 0.7528 0.064 Uiso 1 1 calc R . . . .
C13 C 0.6015(3) 0.5552(3) 0.7421(4) 0.0572(19) Uani 1 1 d . . . . .
H13A H 0.6041 0.5984 0.7532 0.069 Uiso 1 1 calc R . . . .
H13B H 0.5865 0.5505 0.6881 0.069 Uiso 1 1 calc R . . . .
C14 C 0.5487(3) 0.4669(3) 0.7431(4) 0.0589(19) Uani 1 1 d . . . . .
H14A H 0.5802 0.4418 0.7506 0.088 Uiso 1 1 calc GR . . . .
H14B H 0.5285 0.4706 0.6905 0.088 Uiso 1 1 calc GR . . . .
H14C H 0.5259 0.4485 0.7674 0.088 Uiso 1 1 calc GR . . . .
C15 C 0.5163(3) 0.5627(3) 0.7582(4) 0.0607(19) Uani 1 1 d . . . . .
H15A H 0.4928 0.5440 0.7810 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.4980 0.5646 0.7050 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.5254 0.6032 0.7776 0.091 Uiso 1 1 calc GR . . . .
Ni2 Ni 0.06965(3) 0.49307(3) 0.32560(4) 0.0392(2) Uani 1 1 d . . . . .
O2 O 0.02528(18) 0.46827(19) 0.3819(2) 0.0562(12) Uani 1 1 d . . . . .
N5 N 0.1122(2) 0.5159(3) 0.2590(3) 0.0603(16) Uani 1 1 d D U . . .
N6 N 0.0965(2) 0.5761(2) 0.3780(3) 0.0570(15) Uani 1 1 d . . . . .
N7 N 0.0043(2) 0.4864(2) 0.2252(3) 0.0449(12) Uani 1 1 d . U . . .
N8 N 0.1203(2) 0.4194(3) 0.3538(3) 0.0657(16) Uani 1 1 d D U . . .
C16 C 0.0138(3) 0.4842(3) 0.4383(4) 0.0461(17) Uani 1 1 d . . . . .
C17 C 0.0464(3) 0.4676(3) 0.5104(4) 0.0542(18) Uani 1 1 d . . . . .
H17 H 0.0779 0.4449 0.5175 0.065 Uiso 1 1 calc R . . . .
C18 C -0.0335(3) 0.5165(3) 0.4307(3) 0.0476(17) Uani 1 1 d . . . . .
H18 H -0.0567 0.5272 0.3830 0.057 Uiso 1 1 calc R . . . .
C19 C 0.1264(4) 0.5846(4) 0.2787(4) 0.084(3) Uani 1 1 d . . . . .
H19A H 0.1583 0.5951 0.2664 0.101 Uiso 1 1 calc R . . . .
H19B H 0.0964 0.6095 0.2477 0.101 Uiso 1 1 calc R . . . .
C20 C 0.1363(3) 0.5984(3) 0.3514(5) 0.078(2) Uani 1 1 d . . . . .
H20A H 0.1383 0.6423 0.3573 0.094 Uiso 1 1 calc R . . . .
H20B H 0.1715 0.5817 0.3815 0.094 Uiso 1 1 calc R . . . .
C21 C 0.0511(3) 0.6172(3) 0.3584(4) 0.063(2) Uani 1 1 d . . . . .
H21A H 0.0347 0.6196 0.3049 0.095 Uiso 1 1 calc GR . . . .
H21B H 0.0635 0.6568 0.3783 0.095 Uiso 1 1 calc GR . . . .
H21C H 0.0247 0.6026 0.3789 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.1173(4) 0.5781(4) 0.4610(4) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.0902 0.5621 0.4793 0.152 Uiso 1 1 calc GR . . . .
H22B H 0.1253 0.6195 0.4774 0.152 Uiso 1 1 calc GR . . . .
H22C H 0.1500 0.5541 0.4800 0.152 Uiso 1 1 calc GR . . . .
C23 C 0.0776(2) 0.5105(3) 0.1814(3) 0.0444(16) Uani 1 1 d . . . . .
H23A H 0.0826 0.4707 0.1627 0.053 Uiso 0.694(11) 1 calc R . P A 1
H23B H 0.0877 0.5411 0.1520 0.053 Uiso 0.694(11) 1 calc R . P A 1
H23C H 0.0722 0.5513 0.1607 0.053 Uiso 0.306(11) 1 calc R . P A 2
H23D H 0.0982 0.4883 0.1561 0.053 Uiso 0.306(11) 1 calc R . P A 2
C24 C 0.0196(4) 0.5185(5) 0.1732(5) 0.042(3) Uani 0.694(11) 1 d . U P A 1
H24A H 0.0128 0.5615 0.1778 0.051 Uiso 0.694(11) 1 calc R . P A 1
H24B H -0.0030 0.5057 0.1234 0.051 Uiso 0.694(11) 1 calc R . P A 1
C25 C -0.0021(4) 0.4197(4) 0.2071(5) 0.047(3) Uani 0.694(11) 1 d . U P A 1
H25A H -0.0128 0.3989 0.2441 0.070 Uiso 0.694(11) 1 calc R . P A 1
H25B H -0.0297 0.4140 0.1586 0.070 Uiso 0.694(11) 1 calc R . P A 1
H25C H 0.0319 0.4035 0.2069 0.070 Uiso 0.694(11) 1 calc R . P A 1
C26 C -0.0471(4) 0.5053(5) 0.2288(5) 0.057(3) Uani 0.694(11) 1 d . U P A 1
H26A H -0.0555 0.4815 0.2656 0.085 Uiso 0.694(11) 1 calc R . P A 1
H26B H -0.0453 0.5476 0.2424 0.085 Uiso 0.694(11) 1 calc R . P A 1
H26C H -0.0751 0.4996 0.1808 0.085 Uiso 0.694(11) 1 calc R . P A 1
C27 C 0.1635(3) 0.4867(4) 0.2845(5) 0.041(2) Uani 0.699(12) 1 d D U P B 1
H27A H 0.1879 0.5055 0.3299 0.050 Uiso 0.699(12) 1 calc R . P B 1
H27B H 0.1804 0.4873 0.2466 0.050 Uiso 0.699(12) 1 calc R . P B 1
C28 C 0.1487(5) 0.4229(6) 0.2990(8) 0.046(3) Uani 0.699(12) 1 d D U P B 1
H28A H 0.1255 0.4052 0.2521 0.056 Uiso 0.699(12) 1 calc R . P B 1
H28B H 0.1818 0.3988 0.3172 0.056 Uiso 0.699(12) 1 calc R . P B 1
C29 C 0.1621(4) 0.4365(5) 0.4294(5) 0.054(3) Uani 0.699(12) 1 d D U P B 1
H29A H 0.1770 0.4759 0.4260 0.081 Uiso 0.699(12) 1 calc R . P B 1
H29B H 0.1448 0.4376 0.4663 0.081 Uiso 0.699(12) 1 calc R . P B 1
H29C H 0.1909 0.4068 0.4436 0.081 Uiso 0.699(12) 1 calc R . P B 1
C30 C 0.0993(5) 0.3621(4) 0.3602(7) 0.065(3) Uani 0.699(12) 1 d D U P B 1
H30A H 0.0817 0.3638 0.3967 0.097 Uiso 0.699(12) 1 calc R . P B 1
H30B H 0.0733 0.3503 0.3127 0.097 Uiso 0.699(12) 1 calc R . P B 1
H30C H 0.1285 0.3330 0.3757 0.097 Uiso 0.699(12) 1 calc R . P B 1
C24A C 0.0258(10) 0.4831(13) 0.1603(13) 0.051(6) Uani 0.306(11) 1 d . U P A 2
H24C H 0.0282 0.4409 0.1468 0.061 Uiso 0.306(11) 1 calc R . P A 2
H24D H 0.0008 0.5040 0.1170 0.061 Uiso 0.306(11) 1 calc R . P A 2
C25A C -0.0381(10) 0.4455(11) 0.2151(13) 0.062(7) Uani 0.306(11) 1 d . U P A 2
H25D H -0.0508 0.4484 0.2565 0.093 Uiso 0.306(11) 1 calc R . P A 2
H25E H -0.0674 0.4549 0.1695 0.093 Uiso 0.306(11) 1 calc R . P A 2
H25F H -0.0253 0.4049 0.2124 0.093 Uiso 0.306(11) 1 calc R . P A 2
C26A C -0.0243(9) 0.5502(10) 0.2108(12) 0.058(6) Uani 0.306(11) 1 d . U P A 2
H26D H 0.0026 0.5814 0.2168 0.086 Uiso 0.306(11) 1 calc R . P A 2
H26E H -0.0504 0.5516 0.1608 0.086 Uiso 0.306(11) 1 calc R . P A 2
H26F H -0.0425 0.5567 0.2460 0.086 Uiso 0.306(11) 1 calc R . P A 2
C27A C 0.1402(12) 0.4560(11) 0.2536(13) 0.074(7) Uani 0.301(12) 1 d D U P B 2
H27C H 0.1150 0.4337 0.2119 0.089 Uiso 0.301(12) 1 calc R . P B 2
H27D H 0.1713 0.4664 0.2393 0.089 Uiso 0.301(12) 1 calc R . P B 2
C28A C 0.1606(13) 0.4116(17) 0.3176(18) 0.051(6) Uani 0.301(12) 1 d D U P B 2
H28C H 0.1607 0.3702 0.2998 0.061 Uiso 0.301(12) 1 calc R . P B 2
H28D H 0.1970 0.4221 0.3511 0.061 Uiso 0.301(12) 1 calc R . P B 2
C29A C 0.1344(12) 0.3900(15) 0.4273(12) 0.087(8) Uani 0.301(12) 1 d D U P B 2
H29D H 0.1059 0.3973 0.4472 0.131 Uiso 0.301(12) 1 calc R . P B 2
H29E H 0.1384 0.3470 0.4220 0.131 Uiso 0.301(12) 1 calc R . P B 2
H29F H 0.1681 0.4066 0.4607 0.131 Uiso 0.301(12) 1 calc R . P B 2
C30A C 0.0827(11) 0.3674(11) 0.3161(16) 0.080(7) Uani 0.301(12) 1 d D U P B 2
H30D H 0.0527 0.3659 0.3341 0.120 Uiso 0.301(12) 1 calc R . P B 2
H30E H 0.0690 0.3738 0.2629 0.120 Uiso 0.301(12) 1 calc R . P B 2
H30F H 0.1025 0.3297 0.3273 0.120 Uiso 0.301(12) 1 calc R . P B 2
F102 F 0.06439(13) 0.12769(14) 0.60081(18) 0.0466(9) Uani 1 1 d . . . . .
F103 F 0.14975(14) 0.06736(16) 0.5988(2) 0.0671(11) Uani 1 1 d . . . . .
F104 F 0.19130(17) 0.0893(2) 0.4924(3) 0.1010(17) Uani 1 1 d . . . . .
F105 F 0.15086(16) 0.1807(3) 0.3963(2) 0.1011(17) Uani 1 1 d . . . . .
F106 F 0.06623(15) 0.24047(19) 0.39726(19) 0.0637(11) Uani 1 1 d . . . . .
F112 F -0.03178(13) 0.17050(14) 0.35394(16) 0.0460(9) Uani 1 1 d . . . . .
F113 F -0.08449(14) 0.22534(15) 0.22812(18) 0.0538(9) Uani 1 1 d . . . . .
F114 F -0.11215(14) 0.34242(15) 0.22708(18) 0.0526(9) Uani 1 1 d . . . . .
F115 F -0.08740(14) 0.40198(14) 0.35632(18) 0.0523(9) Uani 1 1 d . . . . .
F116 F -0.03231(13) 0.35013(13) 0.48172(17) 0.0450(8) Uani 1 1 d . . . . .
F122 F -0.08605(13) 0.25726(14) 0.53466(17) 0.0448(8) Uani 1 1 d . . . . .
F123 F -0.16482(14) 0.19235(17) 0.5504(2) 0.0596(10) Uani 1 1 d . . . . .
F124 F -0.16803(14) 0.07214(17) 0.5270(2) 0.0643(11) Uani 1 1 d . . . . .
F125 F -0.08802(15) 0.01939(15) 0.49218(19) 0.0568(10) Uani 1 1 d . . . . .
F126 F -0.01060(13) 0.08257(14) 0.47563(17) 0.0468(9) Uani 1 1 d . . . . .
F92B F -0.00378(13) 0.21261(15) 0.65511(17) 0.0486(9) Uani 1 1 d . . . . .
F93B F 0.04305(15) 0.28526(19) 0.76398(18) 0.0680(11) Uani 1 1 d . . . . .
F94B F 0.11186(14) 0.37068(16) 0.75240(19) 0.0616(10) Uani 1 1 d . . . . .
F95B F 0.12980(14) 0.38272(15) 0.62480(19) 0.0569(10) Uani 1 1 d . . . . .
F96B F 0.07744(14) 0.31554(15) 0.51002(18) 0.0517(9) Uani 1 1 d . . . . .
C101 C 0.0571(2) 0.1835(3) 0.4951(3) 0.0392(15) Uani 1 1 d . . . . .
C102 C 0.0828(2) 0.1404(3) 0.5462(4) 0.0423(16) Uani 1 1 d . . . . .
C103 C 0.1269(3) 0.1085(3) 0.5465(4) 0.0534(18) Uani 1 1 d . . . . .
C104 C 0.1481(3) 0.1202(4) 0.4942(5) 0.067(2) Uani 1 1 d . . . . .
C105 C 0.1282(3) 0.1650(4) 0.4457(4) 0.067(2) Uani 1 1 d . . . . .
C106 C 0.0833(3) 0.1952(3) 0.4468(4) 0.0524(18) Uani 1 1 d . . . . .
C111 C -0.0271(2) 0.2574(3) 0.4258(3) 0.0350(15) Uani 1 1 d . . . . .
C112 C -0.0437(2) 0.2294(3) 0.3576(3) 0.0397(16) Uani 1 1 d . . . . .
C113 C -0.0711(3) 0.2558(3) 0.2916(3) 0.0426(16) Uani 1 1 d . . . . .
C114 C -0.0850(2) 0.3147(3) 0.2912(3) 0.0422(16) Uani 1 1 d . . . . .
C115 C -0.0722(3) 0.3442(3) 0.3563(4) 0.0421(16) Uani 1 1 d . . . . .
C116 C -0.0437(2) 0.3161(3) 0.4206(3) 0.0395(16) Uani 1 1 d . . . . .
C121 C -0.0422(2) 0.1744(3) 0.5080(3) 0.0340(14) Uani 1 1 d . . . . .
C122 C -0.0848(2) 0.1980(3) 0.5245(3) 0.0363(15) Uani 1 1 d . . . . .
C123 C -0.1258(3) 0.1659(3) 0.5318(3) 0.0438(16) Uani 1 1 d . . . . .
C124 C -0.1277(3) 0.1057(3) 0.5213(3) 0.0477(17) Uani 1 1 d . . . . .
C125 C -0.0884(3) 0.0791(3) 0.5023(3) 0.0441(16) Uani 1 1 d . . . . .
C126 C -0.0474(2) 0.1132(3) 0.4958(3) 0.0393(15) Uani 1 1 d . . . . .
C91B C 0.0321(2) 0.2610(2) 0.5741(3) 0.0322(14) Uani 1 1 d . . . . .
C92B C 0.0274(2) 0.2556(3) 0.6418(3) 0.0393(15) Uani 1 1 d . . . . .
C93B C 0.0530(3) 0.2917(3) 0.7012(3) 0.0416(16) Uani 1 1 d . . . . .
C94B C 0.0866(3) 0.3343(3) 0.6951(3) 0.0431(16) Uani 1 1 d . . . . .
C95B C 0.0952(3) 0.3414(3) 0.6306(4) 0.0437(16) Uani 1 1 d . . . . .
C96B C 0.0677(3) 0.3055(3) 0.5726(3) 0.0400(16) Uani 1 1 d . . . . .
B3 B 0.0048(3) 0.2189(3) 0.4999(4) 0.0358(17) Uani 1 1 d . . . . .
F12B F 0.76250(13) 0.29124(15) 0.57130(17) 0.0468(9) Uani 1 1 d . . . . .
F13B F 0.76218(14) 0.26455(17) 0.43822(18) 0.0587(10) Uani 1 1 d . . . . .
F14B F 0.67194(14) 0.27196(16) 0.31918(18) 0.0553(10) Uani 1 1 d . . . . .
F15B F 0.57974(14) 0.30975(15) 0.33617(17) 0.0506(9) Uani 1 1 d . . . . .
F16B F 0.57827(13) 0.33420(14) 0.46909(16) 0.0420(8) Uani 1 1 d . . . . .
F22B F 0.60467(12) 0.21469(13) 0.53797(16) 0.0397(8) Uani 1 1 d . . . . .
F23B F 0.53125(13) 0.16105(14) 0.57751(17) 0.0464(9) Uani 1 1 d . . . . .
F24B F 0.50226(13) 0.20314(14) 0.68838(17) 0.0450(8) Uani 1 1 d . . . . .
F25B F 0.54936(13) 0.30521(14) 0.75935(17) 0.0445(8) Uani 1 1 d . . . . .
F26B F 0.62411(12) 0.36013(13) 0.72154(16) 0.0388(8) Uani 1 1 d . . . . .
F32B F 0.72898(12) 0.41177(14) 0.73588(16) 0.0430(8) Uani 1 1 d . . . . .
F33B F 0.80641(13) 0.37629(16) 0.85386(17) 0.0511(9) Uani 1 1 d . . . . .
F34B F 0.83888(13) 0.25985(17) 0.87055(18) 0.0549(9) Uani 1 1 d . . . . .
F35B F 0.79009(14) 0.18008(16) 0.76258(18) 0.0552(9) Uani 1 1 d . . . . .
F36B F 0.71233(13) 0.21496(14) 0.64134(17) 0.0455(9) Uani 1 1 d . . . . .
F42B F 0.55860(13) 0.40121(14) 0.58314(17) 0.0431(8) Uani 1 1 d . . . . .
F43B F 0.54536(15) 0.51575(15) 0.55644(19) 0.0555(10) Uani 1 1 d . . . . .
F44B F 0.62610(16) 0.58535(15) 0.5484(2) 0.0695(11) Uani 1 1 d . . . . .
F45B F 0.72328(15) 0.53495(16) 0.5696(2) 0.0634(11) Uani 1 1 d . . . . .
F46B F 0.73835(14) 0.41878(15) 0.59671(17) 0.0479(9) Uani 1 1 d . . . . .
C11B C 0.6695(2) 0.3107(2) 0.5283(3) 0.0358(15) Uani 1 1 d . . . . .
C12B C 0.7147(2) 0.2941(3) 0.5151(3) 0.0374(15) Uani 1 1 d . . . . .
C13B C 0.7164(3) 0.2800(3) 0.4464(3) 0.0395(15) Uani 1 1 d . . . . .
C14B C 0.6709(3) 0.2848(3) 0.3869(3) 0.0434(16) Uani 1 1 d . . . . .
C15B C 0.6246(3) 0.3031(3) 0.3947(3) 0.0390(15) Uani 1 1 d . . . . .
C16B C 0.6252(2) 0.3153(2) 0.4646(3) 0.0368(15) Uani 1 1 d . . . . .
C21B C 0.6162(2) 0.2935(2) 0.6250(3) 0.0315(14) Uani 1 1 d . . . . .
C22B C 0.5917(2) 0.2409(2) 0.5926(3) 0.0340(15) Uani 1 1 d . . . . .
C23B C 0.5540(2) 0.2117(2) 0.6131(3) 0.0353(15) Uani 1 1 d . . . . .
C24B C 0.5388(2) 0.2328(2) 0.6685(3) 0.0336(14) Uani 1 1 d . . . . .
C25B C 0.5627(2) 0.2833(3) 0.7036(3) 0.0353(15) Uani 1 1 d . . . . .
C26B C 0.6009(2) 0.3108(2) 0.6823(3) 0.0316(14) Uani 1 1 d . . . . .
C31B C 0.7164(2) 0.3160(3) 0.6795(3) 0.0373(15) Uani 1 1 d . . . . .
C32B C 0.7426(2) 0.3528(3) 0.7375(3) 0.0378(15) Uani 1 1 d . . . . .
C33B C 0.7834(2) 0.3357(3) 0.8009(3) 0.0418(16) Uani 1 1 d . . . . .
C34B C 0.7994(2) 0.2776(3) 0.8090(3) 0.0422(16) Uani 1 1 d . . . . .
C35B C 0.7751(3) 0.2376(3) 0.7543(4) 0.0435(16) Uani 1 1 d . . . . .
C36B C 0.7348(2) 0.2574(3) 0.6924(3) 0.0384(15) Uani 1 1 d . . . . .
C41B C 0.6503(2) 0.4031(3) 0.5943(3) 0.0366(15) Uani 1 1 d . . . . .
C42B C 0.6021(3) 0.4316(3) 0.5818(3) 0.0397(16) Uani 1 1 d . . . . .
C43B C 0.5931(3) 0.4918(3) 0.5669(3) 0.0441(16) Uani 1 1 d . . . . .
C44B C 0.6343(3) 0.5265(3) 0.5629(3) 0.0504(18) Uani 1 1 d . . . . .
C45B C 0.6822(3) 0.5013(3) 0.5729(3) 0.0473(17) Uani 1 1 d . . . . .
C46B C 0.6890(3) 0.4406(3) 0.5876(3) 0.0420(16) Uani 1 1 d . . . . .
B1 B 0.6633(3) 0.3307(3) 0.6059(4) 0.0368(17) Uani 1 1 d . . . . .
F52B F 0.43201(14) 0.29545(16) 0.62808(18) 0.0510(9) Uani 1 1 d . . . . .
F53B F 0.43398(16) 0.26704(16) 0.49782(19) 0.0610(10) Uani 1 1 d . . . . .
F54B F 0.34331(16) 0.26845(17) 0.37762(19) 0.0690(11) Uani 1 1 d . . . . .
F55B F 0.24914(16) 0.29984(17) 0.39336(19) 0.0656(11) Uani 1 1 d . . . . .
F56B F 0.24564(14) 0.32611(15) 0.52396(17) 0.0497(9) Uani 1 1 d . . . . .
F62B F 0.26698(14) 0.22110(14) 0.60519(18) 0.0533(9) Uani 1 1 d . . . . .
F63B F 0.19779(15) 0.17571(17) 0.6598(2) 0.0696(11) Uani 1 1 d . . . . .
F64B F 0.17275(14) 0.23239(17) 0.7659(2) 0.0659(11) Uani 1 1 d . . . . .
F65B F 0.22699(15) 0.33452(17) 0.8262(2) 0.0619(10) Uani 1 1 d . . . . .
F66B F 0.29793(13) 0.38011(14) 0.77477(17) 0.0449(9) Uani 1 1 d . . . . .
F72B F 0.40217(13) 0.41685(14) 0.78776(17) 0.0473(9) Uani 1 1 d . . . . .
F73B F 0.47742(15) 0.37945(15) 0.90797(19) 0.0603(10) Uani 1 1 d . . . . .
F74B F 0.50838(14) 0.26387(15) 0.92484(18) 0.0530(9) Uani 1 1 d . . . . .
F75B F 0.45639(13) 0.18336(14) 0.81886(17) 0.0485(9) Uani 1 1 d . . . . .
F76B F 0.37796(13) 0.21837(13) 0.69939(17) 0.0442(8) Uani 1 1 d . . . . .
F82B F 0.23064(13) 0.40844(14) 0.62502(18) 0.0468(9) Uani 1 1 d . . . . .
F83B F 0.21862(16) 0.52035(15) 0.58334(19) 0.0598(10) Uani 1 1 d . . . . .
F84B F 0.30161(17) 0.58419(15) 0.5738(2) 0.0688(11) Uani 1 1 d . . . . .
F85B F 0.39989(16) 0.53243(17) 0.6086(2) 0.0691(11) Uani 1 1 d . . . . .
F86B F 0.41332(14) 0.41851(15) 0.65035(19) 0.0541(9) Uani 1 1 d . . . . .
C51B C 0.3383(3) 0.3101(2) 0.5847(3) 0.0387(15) Uani 1 1 d . . . . .
C52B C 0.3848(3) 0.2960(3) 0.5724(4) 0.0427(16) Uani 1 1 d . . . . .
C53B C 0.3871(3) 0.2811(3) 0.5042(4) 0.0462(17) Uani 1 1 d . . . . .
C54B C 0.3413(3) 0.2816(3) 0.4449(4) 0.0526(19) Uani 1 1 d . . . . .
C55B C 0.2943(3) 0.2970(3) 0.4523(3) 0.0478(17) Uani 1 1 d . . . . .
C56B C 0.2939(3) 0.3104(3) 0.5215(4) 0.0428(16) Uani 1 1 d . . . . .
C61B C 0.2855(2) 0.3052(2) 0.6857(3) 0.0331(14) Uani 1 1 d . . . . .
C62B C 0.2581(3) 0.2525(3) 0.6597(3) 0.0448(16) Uani 1 1 d . . . . .
C63B C 0.2216(3) 0.2279(3) 0.6862(4) 0.0470(17) Uani 1 1 d . . . . .
C64B C 0.2096(2) 0.2556(3) 0.7407(4) 0.0511(18) Uani 1 1 d . . . . .
C65B C 0.2362(3) 0.3072(3) 0.7709(4) 0.0454(16) Uani 1 1 d . . . . .
C66B C 0.2727(2) 0.3293(3) 0.7425(3) 0.0375(15) Uani 1 1 d . . . . .
C71B C 0.3864(2) 0.3200(2) 0.7346(3) 0.0339(15) Uani 1 1 d . . . . .
C72B C 0.4138(2) 0.3579(2) 0.7912(3) 0.0382(15) Uani 1 1 d . . . . .
C73B C 0.4539(2) 0.3397(3) 0.8543(3) 0.0410(16) Uani 1 1 d . . . . .
C74B C 0.4691(2) 0.2814(3) 0.8647(3) 0.0391(15) Uani 1 1 d . . . . .
C75B C 0.4429(2) 0.2414(3) 0.8110(3) 0.0381(15) Uani 1 1 d . . . . .
C76B C 0.4030(2) 0.2615(3) 0.7493(3) 0.0366(15) Uani 1 1 d . . . . .
C81B C 0.3234(2) 0.4070(3) 0.6433(3) 0.0359(15) Uani 1 1 d . . . . .
C82B C 0.2751(3) 0.4366(3) 0.6233(3) 0.0388(15) Uani 1 1 d . . . . .
C83B C 0.2675(3) 0.4951(3) 0.6006(3) 0.0450(17) Uani 1 1 d . . . . .
C84B C 0.3092(3) 0.5270(3) 0.5957(3) 0.0502(18) Uani 1 1 d . . . . .
C85B C 0.3581(3) 0.5011(3) 0.6138(3) 0.0481(17) Uani 1 1 d . . . . .
C86B C 0.3635(3) 0.4419(3) 0.6357(3) 0.0440(16) Uani 1 1 d . . . . .
B2 B 0.3335(3) 0.3356(3) 0.6623(4) 0.0364(17) Uani 1 1 d . . . . .
O1S O 0.7155(2) 0.4717(2) 1.1736(3) 0.0778(15) Uani 1 1 d . . . . .
C1S C 0.6616(4) 0.4069(4) 1.2188(6) 0.113(3) Uani 1 1 d . . . . .
H1SA H 0.6319 0.4073 1.2374 0.170 Uiso 1 1 calc R . . . .
H1SB H 0.6519 0.3822 1.1744 0.170 Uiso 1 1 calc R . . . .
H1SC H 0.6934 0.3902 1.2562 0.170 Uiso 1 1 calc R . . . .
C2S C 0.6723(4) 0.4654(4) 1.2019(5) 0.107(3) Uani 1 1 d . . . . .
H2SA H 0.6808 0.4900 1.2469 0.129 Uiso 1 1 calc R . . . .
H2SB H 0.6394 0.4820 1.1653 0.129 Uiso 1 1 calc R . . . .
C3S C 0.7657(4) 0.4799(4) 1.2250(5) 0.086(3) Uani 1 1 d . . . . .
H3SA H 0.7766 0.4440 1.2562 0.103 Uiso 1 1 calc R . . . .
H3SB H 0.7653 0.5143 1.2568 0.103 Uiso 1 1 calc R . . . .
C4S C 0.8037(4) 0.4912(6) 1.1871(6) 0.137(5) Uani 1 1 d . . . . .
H4SA H 0.8396 0.4971 1.2235 0.205 Uiso 1 1 calc R . . . .
H4SB H 0.8042 0.4569 1.1560 0.205 Uiso 1 1 calc R . . . .
H4SC H 0.7929 0.5270 1.1567 0.205 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.928(4) . ?
Ni1 N1 2.070(5) . ?
Ni1 N2 2.078(5) . ?
Ni1 N3 2.135(5) . ?
Ni1 N4 2.161(5) . ?
O1 C1 1.296(7) . ?
N1 C4 1.493(8) . ?
N1 C8 1.492(8) . ?
N1 C12 1.473(8) . ?
N2 C5 1.476(7) . ?
N2 C6 1.466(8) . ?
N2 C7 1.485(8) . ?
N3 C9 1.488(7) . ?
N3 C10 1.473(8) . ?
N3 C11 1.480(8) . ?
N4 C13 1.462(8) . ?
N4 C14 1.489(8) . ?
N4 C15 1.480(8) . ?
C1 C2 1.387(9) . ?
C1 C3 1.419(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(9) 3_667 ?
C3 C2 1.375(9) 3_667 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.508(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.491(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.502(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Ni2 O2 1.954(4) . ?
Ni2 N5 2.063(5) . ?
Ni2 N6 2.122(5) . ?
Ni2 N7 2.122(5) . ?
Ni2 N8 2.084(5) . ?
O2 C16 1.288(7) . ?
N5 C19 1.600(10) . ?
N5 C23 1.474(8) . ?
N5 C27 1.440(9) . ?
N5 C27A 1.558(18) . ?
N6 C20 1.425(9) . ?
N6 C21 1.463(8) . ?
N6 C22 1.514(9) . ?
N7 C24 1.414(10) . ?
N7 C25 1.532(10) . ?
N7 C26 1.461(10) . ?
N7 C24A 1.56(2) . ?
N7 C25A 1.41(2) . ?
N7 C26A 1.60(2) . ?
N8 C28 1.511(10) . ?
N8 C29 1.551(9) . ?
N8 C30 1.423(10) . ?
N8 C28A 1.487(15) . ?
N8 C29A 1.496(14) . ?
N8 C30A 1.546(15) . ?
C16 C17 1.418(9) . ?
C16 C18 1.417(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.356(9) 3_566 ?
C18 C17 1.356(9) 3_566 ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.379(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.509(12) . ?
C23 C24A 1.44(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.54(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F102 C102 1.348(7) . ?
F103 C103 1.351(8) . ?
F104 C104 1.358(8) . ?
F105 C105 1.348(8) . ?
F106 C106 1.363(8) . ?
F112 C112 1.365(6) . ?
F113 C113 1.346(6) . ?
F114 C114 1.355(7) . ?
F115 C115 1.356(6) . ?
F116 C116 1.355(6) . ?
F122 C122 1.344(6) . ?
F123 C123 1.352(7) . ?
F124 C124 1.349(7) . ?
F125 C125 1.353(7) . ?
F126 C126 1.363(6) . ?
F92B C92B 1.356(7) . ?
F93B C93B 1.345(6) . ?
F94B C94B 1.355(7) . ?
F95B C95B 1.341(7) . ?
F96B C96B 1.349(6) . ?
C101 C102 1.383(8) . ?
C101 C106 1.377(9) . ?
C101 B3 1.637(9) . ?
C102 C103 1.375(9) . ?
C103 C104 1.351(10) . ?
C104 C105 1.353(11) . ?
C105 C106 1.383(10) . ?
C111 C112 1.392(8) . ?
C111 C116 1.379(8) . ?
C111 B3 1.641(9) . ?
C112 C113 1.371(8) . ?
C113 C114 1.370(8) . ?
C114 C115 1.363(8) . ?
C115 C116 1.371(8) . ?
C121 C122 1.389(8) . ?
C121 C126 1.391(8) . ?
C121 B3 1.654(9) . ?
C122 C123 1.359(8) . ?
C123 C124 1.362(9) . ?
C124 C125 1.366(9) . ?
C125 C126 1.377(8) . ?
C91B C92B 1.372(8) . ?
C91B C96B 1.384(8) . ?
C91B B3 1.665(9) . ?
C92B C93B 1.379(8) . ?
C93B C94B 1.344(8) . ?
C94B C95B 1.361(8) . ?
C95B C96B 1.372(8) . ?
F12B C12B 1.361(6) . ?
F13B C13B 1.332(7) . ?
F14B C14B 1.359(7) . ?
F15B C15B 1.342(7) . ?
F16B C16B 1.354(6) . ?
F22B C22B 1.361(6) . ?
F23B C23B 1.357(6) . ?
F24B C24B 1.344(6) . ?
F25B C25B 1.345(6) . ?
F26B C26B 1.363(6) . ?
F32B C32B 1.368(7) . ?
F33B C33B 1.351(7) . ?
F34B C34B 1.349(7) . ?
F35B C35B 1.343(7) . ?
F36B C36B 1.354(6) . ?
F42B C42B 1.354(6) . ?
F43B C43B 1.332(7) . ?
F44B C44B 1.351(7) . ?
F45B C45B 1.351(7) . ?
F46B C46B 1.357(7) . ?
C11B C12B 1.370(8) . ?
C11B C16B 1.387(8) . ?
C11B B1 1.637(9) . ?
C12B C13B 1.390(8) . ?
C13B C14B 1.358(8) . ?
C14B C15B 1.357(8) . ?
C15B C16B 1.382(8) . ?
C21B C22B 1.388(8) . ?
C21B C26B 1.371(8) . ?
C21B B1 1.655(9) . ?
C22B C23B 1.372(8) . ?
C23B C24B 1.361(8) . ?
C24B C25B 1.360(8) . ?
C25B C26B 1.375(8) . ?
C31B C32B 1.374(8) . ?
C31B C36B 1.395(8) . ?
C31B B1 1.660(9) . ?
C32B C33B 1.385(8) . ?
C33B C34B 1.362(9) . ?
C34B C35B 1.369(9) . ?
C35B C36B 1.377(8) . ?
C41B C42B 1.381(8) . ?
C41B C46B 1.373(8) . ?
C41B B1 1.658(9) . ?
C42B C43B 1.383(8) . ?
C43B C44B 1.370(9) . ?
C44B C45B 1.349(9) . ?
C45B C46B 1.388(9) . ?
F52B C52B 1.345(7) . ?
F53B C53B 1.338(7) . ?
F54B C54B 1.361(7) . ?
F55B C55B 1.345(7) . ?
F56B C56B 1.353(7) . ?
F62B C62B 1.360(7) . ?
F63B C63B 1.345(7) . ?
F64B C64B 1.347(7) . ?
F65B C65B 1.332(7) . ?
F66B C66B 1.360(6) . ?
F72B C72B 1.352(6) . ?
F73B C73B 1.349(7) . ?
F74B C74B 1.329(7) . ?
F75B C75B 1.344(6) . ?
F76B C76B 1.369(6) . ?
F82B C82B 1.355(7) . ?
F83B C83B 1.352(7) . ?
F84B C84B 1.344(7) . ?
F85B C85B 1.351(7) . ?
F86B C86B 1.364(7) . ?
C51B C52B 1.379(8) . ?
C51B C56B 1.378(8) . ?
C51B B2 1.660(9) . ?
C52B C53B 1.390(8) . ?
C53B C54B 1.356(9) . ?
C54B C55B 1.355(9) . ?
C55B C56B 1.384(9) . ?
C61B C62B 1.388(8) . ?
C61B C66B 1.376(8) . ?
C61B B2 1.649(9) . ?
C62B C63B 1.367(9) . ?
C63B C64B 1.360(9) . ?
C64B C65B 1.377(9) . ?
C65B C66B 1.370(8) . ?
C71B C72B 1.382(8) . ?
C71B C76B 1.381(8) . ?
C71B B2 1.645(9) . ?
C72B C73B 1.380(8) . ?
C73B C74B 1.361(8) . ?
C74B C75B 1.370(8) . ?
C75B C76B 1.373(8) . ?
C81B C82B 1.379(8) . ?
C81B C86B 1.374(8) . ?
C81B B2 1.642(9) . ?
C82B C83B 1.376(8) . ?
C83B C84B 1.354(9) . ?
C84B C85B 1.359(9) . ?
C85B C86B 1.385(9) . ?
O1S C2S 1.447(9) . ?
O1S C3S 1.376(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.406(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.470(12) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
O1 Ni1 N1 169.6(2) . . ?
O1 Ni1 N2 101.75(18) . . ?
O1 Ni1 N3 97.98(19) . . ?
O1 Ni1 N4 87.7(2) . . ?
N1 Ni1 N2 86.11(19) . . ?
N1 Ni1 N3 84.92(19) . . ?
N1 Ni1 N4 82.8(2) . . ?
N2 Ni1 N3 113.16(19) . . ?
N2 Ni1 N4 114.78(19) . . ?
N3 Ni1 N4 129.30(18) . . ?
C1 O1 Ni1 136.6(4) . . ?
C4 N1 Ni1 106.3(4) . . ?
C8 N1 Ni1 107.8(4) . . ?
C8 N1 C4 111.2(5) . . ?
C12 N1 Ni1 108.7(4) . . ?
C12 N1 C4 111.6(5) . . ?
C12 N1 C8 111.1(5) . . ?
C5 N2 Ni1 105.4(3) . . ?
C5 N2 C7 108.2(5) . . ?
C6 N2 Ni1 107.7(4) . . ?
C6 N2 C5 110.6(5) . . ?
C6 N2 C7 107.5(5) . . ?
C7 N2 Ni1 117.3(4) . . ?
C9 N3 Ni1 103.0(3) . . ?
C10 N3 Ni1 117.1(4) . . ?
C10 N3 C9 109.8(5) . . ?
C10 N3 C11 107.5(5) . . ?
C11 N3 Ni1 110.4(4) . . ?
C11 N3 C9 108.9(5) . . ?
C13 N4 Ni1 106.7(4) . . ?
C13 N4 C14 111.3(5) . . ?
C13 N4 C15 109.8(5) . . ?
C14 N4 Ni1 102.2(4) . . ?
C15 N4 Ni1 120.5(4) . . ?
C15 N4 C14 106.1(5) . . ?
O1 C1 C2 122.9(6) . . ?
O1 C1 C3 117.9(6) . . ?
C2 C1 C3 119.1(6) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(6) 3_667 . ?
C3 C2 H2 119.6 3_667 . ?
C1 C3 H3 119.9 . . ?
C2 C3 C1 120.2(6) 3_667 . ?
C2 C3 H3 119.9 3_667 . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C5 109.9(5) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 111.0(5) . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 N1 110.2(5) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C8 110.6(5) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
N1 C12 C13 109.6(5) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N4 C13 C12 111.0(5) . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Ni2 N5 175.5(2) . . ?
O2 Ni2 N6 98.6(2) . . ?
O2 Ni2 N7 91.80(19) . . ?
O2 Ni2 N8 95.3(2) . . ?
N5 Ni2 N6 85.2(2) . . ?
N5 Ni2 N7 84.0(2) . . ?
N5 Ni2 N8 85.0(2) . . ?
N7 Ni2 N6 122.4(2) . . ?
N8 Ni2 N6 119.3(2) . . ?
N8 Ni2 N7 115.9(2) . . ?
C16 O2 Ni2 140.4(4) . . ?
C19 N5 Ni2 103.0(4) . . ?
C23 N5 Ni2 109.6(4) . . ?
C23 N5 C19 109.6(5) . . ?
C23 N5 C27A 90.3(11) . . ?
C27 N5 Ni2 109.7(4) . . ?
C27 N5 C19 103.7(6) . . ?
C27 N5 C23 119.7(6) . . ?
C27A N5 Ni2 102.2(10) . . ?
C27A N5 C19 140.0(14) . . ?
C20 N6 Ni2 107.7(5) . . ?
C20 N6 C21 109.9(5) . . ?
C20 N6 C22 109.5(6) . . ?
C21 N6 Ni2 108.4(4) . . ?
C21 N6 C22 102.7(6) . . ?
C22 N6 Ni2 118.4(4) . . ?
C24 N7 Ni2 105.8(5) . . ?
C24 N7 C25 111.7(7) . . ?
C24 N7 C26 113.4(7) . . ?
C25 N7 Ni2 105.7(4) . . ?
C26 N7 Ni2 114.8(5) . . ?
C26 N7 C25 105.3(6) . . ?
C24A N7 Ni2 109.4(10) . . ?
C24A N7 C26A 100.8(14) . . ?
C25A N7 Ni2 122.3(10) . . ?
C25A N7 C24A 111.0(14) . . ?
C25A N7 C26A 104.3(14) . . ?
C26A N7 Ni2 106.7(8) . . ?
C28 N8 Ni2 102.2(5) . . ?
C28 N8 C29 106.5(8) . . ?
C29 N8 Ni2 103.9(5) . . ?
C30 N8 Ni2 119.9(6) . . ?
C30 N8 C28 114.8(8) . . ?
C30 N8 C29 108.4(7) . . ?
C28A N8 Ni2 118.6(10) . . ?
C28A N8 C29A 114.7(15) . . ?
C28A N8 C30A 98(2) . . ?
C29A N8 Ni2 121.6(12) . . ?
C29A N8 C30A 91.6(17) . . ?
C30A N8 Ni2 102.5(12) . . ?
O2 C16 C17 121.5(6) . . ?
O2 C16 C18 121.4(6) . . ?
C18 C16 C17 117.1(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(6) 3_566 . ?
C18 C17 H17 119.5 3_566 . ?
C16 C18 H18 119.1 . . ?
C17 C18 C16 121.8(6) 3_566 . ?
C17 C18 H18 119.1 3_566 . ?
N5 C19 H19A 108.8 . . ?
N5 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 N5 113.9(6) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N6 C20 H20A 108.9 . . ?
N6 C20 H20B 108.9 . . ?
C19 C20 N6 113.2(7) . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 106.9 . . ?
N5 C23 H23D 106.9 . . ?
N5 C23 C24 110.6(6) . . ?
H23A C23 H23B 108.1 . . ?
H23C C23 H23D 106.7 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24A C23 N5 121.7(10) . . ?
C24A C23 H23C 106.9 . . ?
C24A C23 H23D 106.9 . . ?
N7 C24 C23 113.9(7) . . ?
N7 C24 H24A 108.8 . . ?
N7 C24 H24B 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 111.3 . . ?
N5 C27 H27B 111.3 . . ?
N5 C27 C28 102.3(7) . . ?
H27A C27 H27B 109.2 . . ?
C28 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
N8 C28 C27 113.8(9) . . ?
N8 C28 H28A 108.8 . . ?
N8 C28 H28B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C24A H24C 109.7 . . ?
N7 C24A H24D 109.7 . . ?
C23 C24A N7 109.8(16) . . ?
C23 C24A H24C 109.7 . . ?
C23 C24A H24D 109.7 . . ?
H24C C24A H24D 108.2 . . ?
N7 C25A H25D 109.5 . . ?
N7 C25A H25E 109.5 . . ?
N7 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N7 C26A H26D 109.5 . . ?
N7 C26A H26E 109.5 . . ?
N7 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N5 C27A H27C 106.6 . . ?
N5 C27A H27D 106.6 . . ?
H27C C27A H27D 106.5 . . ?
C28A C27A N5 123(2) . . ?
C28A C27A H27C 106.6 . . ?
C28A C27A H27D 106.6 . . ?
N8 C28A C27A 101.4(17) . . ?
N8 C28A H28C 111.5 . . ?
N8 C28A H28D 111.5 . . ?
C27A C28A H28C 111.5 . . ?
C27A C28A H28D 111.5 . . ?
H28C C28A H28D 109.3 . . ?
N8 C29A H29D 109.5 . . ?
N8 C29A H29E 109.5 . . ?
N8 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N8 C30A H30D 109.5 . . ?
N8 C30A H30E 109.5 . . ?
N8 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C102 C101 B3 121.1(5) . . ?
C106 C101 C102 112.4(6) . . ?
C106 C101 B3 126.4(6) . . ?
F102 C102 C101 119.3(5) . . ?
F102 C102 C103 115.6(6) . . ?
C103 C102 C101 125.1(6) . . ?
F103 C103 C102 121.3(7) . . ?
C104 C103 F103 120.1(7) . . ?
C104 C103 C102 118.6(7) . . ?
C103 C104 F104 120.2(8) . . ?
C103 C104 C105 120.3(7) . . ?
C105 C104 F104 119.4(8) . . ?
F105 C105 C104 121.7(8) . . ?
F105 C105 C106 119.4(8) . . ?
C104 C105 C106 118.9(7) . . ?
F106 C106 C101 120.0(6) . . ?
F106 C106 C105 115.5(6) . . ?
C101 C106 C105 124.5(7) . . ?
C112 C111 B3 119.6(5) . . ?
C116 C111 C112 111.9(5) . . ?
C116 C111 B3 128.3(5) . . ?
F112 C112 C111 119.0(5) . . ?
F112 C112 C113 115.2(5) . . ?
C113 C112 C111 125.8(6) . . ?
F113 C113 C112 121.7(5) . . ?
F113 C113 C114 119.8(5) . . ?
C114 C113 C112 118.5(6) . . ?
F114 C114 C113 120.3(6) . . ?
F114 C114 C115 120.8(6) . . ?
C115 C114 C113 118.9(6) . . ?
F115 C115 C114 119.1(6) . . ?
F115 C115 C116 120.6(5) . . ?
C114 C115 C116 120.3(6) . . ?
F116 C116 C111 120.3(5) . . ?
F116 C116 C115 115.1(5) . . ?
C115 C116 C111 124.5(5) . . ?
C122 C121 C126 112.0(5) . . ?
C122 C121 B3 120.1(5) . . ?
C126 C121 B3 127.7(5) . . ?
F122 C122 C121 118.3(5) . . ?
F122 C122 C123 116.5(5) . . ?
C123 C122 C121 125.2(6) . . ?
F123 C123 C122 121.2(6) . . ?
F123 C123 C124 118.8(6) . . ?
C122 C123 C124 120.0(6) . . ?
F124 C124 C123 122.0(6) . . ?
F124 C124 C125 119.3(6) . . ?
C123 C124 C125 118.7(6) . . ?
F125 C125 C124 121.1(6) . . ?
F125 C125 C126 119.2(6) . . ?
C124 C125 C126 119.6(6) . . ?
F126 C126 C121 120.5(5) . . ?
F126 C126 C125 115.0(5) . . ?
C125 C126 C121 124.5(6) . . ?
C92B C91B C96B 112.2(5) . . ?
C92B C91B B3 128.6(5) . . ?
C96B C91B B3 119.0(5) . . ?
F92B C92B C91B 120.9(5) . . ?
F92B C92B C93B 114.5(5) . . ?
C91B C92B C93B 124.6(6) . . ?
F93B C93B C92B 120.0(6) . . ?
C94B C93B F93B 120.4(6) . . ?
C94B C93B C92B 119.6(5) . . ?
F94B C94B C95B 119.5(6) . . ?
C93B C94B F94B 120.7(6) . . ?
C93B C94B C95B 119.8(6) . . ?
F95B C95B C94B 120.0(6) . . ?
F95B C95B C96B 121.5(6) . . ?
C94B C95B C96B 118.5(6) . . ?
F96B C96B C91B 119.3(5) . . ?
F96B C96B C95B 115.3(5) . . ?
C95B C96B C91B 125.3(5) . . ?
C101 B3 C111 113.3(5) . . ?
C101 B3 C121 113.9(5) . . ?
C101 B3 C91B 101.5(5) . . ?
C111 B3 C121 102.9(5) . . ?
C111 B3 C91B 113.5(5) . . ?
C121 B3 C91B 112.1(5) . . ?
C12B C11B C16B 112.6(5) . . ?
C12B C11B B1 128.8(5) . . ?
C16B C11B B1 118.3(5) . . ?
F12B C12B C11B 120.1(5) . . ?
F12B C12B C13B 115.2(5) . . ?
C11B C12B C13B 124.6(6) . . ?
F13B C13B C12B 120.8(6) . . ?
F13B C13B C14B 120.3(5) . . ?
C14B C13B C12B 118.8(6) . . ?
C13B C14B F14B 119.5(6) . . ?
C15B C14B F14B 119.9(6) . . ?
C15B C14B C13B 120.5(6) . . ?
F15B C15B C14B 121.1(5) . . ?
F15B C15B C16B 120.8(6) . . ?
C14B C15B C16B 118.1(6) . . ?
F16B C16B C11B 119.0(5) . . ?
F16B C16B C15B 115.6(6) . . ?
C15B C16B C11B 125.3(6) . . ?
C22B C21B B1 126.9(5) . . ?
C26B C21B C22B 112.5(5) . . ?
C26B C21B B1 120.4(5) . . ?
F22B C22B C21B 120.9(5) . . ?
F22B C22B C23B 115.7(5) . . ?
C23B C22B C21B 123.5(5) . . ?
F23B C23B C22B 119.6(5) . . ?
F23B C23B C24B 119.4(5) . . ?
C24B C23B C22B 121.0(5) . . ?
F24B C24B C23B 120.1(5) . . ?
F24B C24B C25B 121.7(5) . . ?
C25B C24B C23B 118.1(5) . . ?
F25B C25B C24B 120.0(5) . . ?
F25B C25B C26B 120.7(5) . . ?
C24B C25B C26B 119.3(5) . . ?
F26B C26B C21B 118.6(5) . . ?
F26B C26B C25B 115.9(5) . . ?
C21B C26B C25B 125.5(5) . . ?
C32B C31B C36B 111.9(5) . . ?
C32B C31B B1 128.7(5) . . ?
C36B C31B B1 118.9(5) . . ?
F32B C32B C31B 120.4(5) . . ?
F32B C32B C33B 114.2(5) . . ?
C31B C32B C33B 125.5(6) . . ?
F33B C33B C32B 119.9(6) . . ?
F33B C33B C34B 121.0(6) . . ?
C34B C33B C32B 119.1(6) . . ?
F34B C34B C33B 120.0(6) . . ?
F34B C34B C35B 120.6(6) . . ?
C33B C34B C35B 119.3(6) . . ?
F35B C35B C34B 119.6(6) . . ?
F35B C35B C36B 121.5(6) . . ?
C34B C35B C36B 118.9(6) . . ?
F36B C36B C31B 119.5(5) . . ?
F36B C36B C35B 115.3(5) . . ?
C35B C36B C31B 125.3(6) . . ?
C42B C41B B1 127.9(5) . . ?
C46B C41B C42B 112.7(6) . . ?
C46B C41B B1 119.0(6) . . ?
F42B C42B C41B 121.1(5) . . ?
F42B C42B C43B 114.1(6) . . ?
C41B C42B C43B 124.8(6) . . ?
F43B C43B C42B 120.7(6) . . ?
F43B C43B C44B 120.5(6) . . ?
C44B C43B C42B 118.8(6) . . ?
F44B C44B C43B 119.5(7) . . ?
C45B C44B F44B 121.0(6) . . ?
C45B C44B C43B 119.5(6) . . ?
F45B C45B C46B 120.4(6) . . ?
C44B C45B F45B 120.3(6) . . ?
C44B C45B C46B 119.4(6) . . ?
F46B C46B C41B 119.6(6) . . ?
F46B C46B C45B 115.6(6) . . ?
C41B C46B C45B 124.8(6) . . ?
C11B B1 C21B 113.5(5) . . ?
C11B B1 C31B 114.2(5) . . ?
C11B B1 C41B 103.1(5) . . ?
C21B B1 C31B 101.2(4) . . ?
C21B B1 C41B 112.6(5) . . ?
C41B B1 C31B 112.7(5) . . ?
C52B C51B B2 126.6(6) . . ?
C56B C51B C52B 113.1(6) . . ?
C56B C51B B2 119.5(5) . . ?
F52B C52B C51B 120.6(5) . . ?
F52B C52B C53B 115.2(6) . . ?
C51B C52B C53B 124.3(6) . . ?
F53B C53B C52B 120.0(6) . . ?
F53B C53B C54B 121.2(6) . . ?
C54B C53B C52B 118.8(6) . . ?
C53B C54B F54B 119.3(7) . . ?
C55B C54B F54B 120.3(7) . . ?
C55B C54B C53B 120.3(6) . . ?
F55B C55B C54B 120.7(6) . . ?
F55B C55B C56B 120.7(6) . . ?
C54B C55B C56B 118.7(6) . . ?
F56B C56B C51B 120.3(5) . . ?
F56B C56B C55B 114.9(6) . . ?
C51B C56B C55B 124.8(6) . . ?
C62B C61B B2 127.8(5) . . ?
C66B C61B C62B 112.3(5) . . ?
C66B C61B B2 119.6(5) . . ?
F62B C62B C61B 120.8(6) . . ?
F62B C62B C63B 115.1(6) . . ?
C63B C62B C61B 124.1(6) . . ?
F63B C63B C62B 120.8(6) . . ?
F63B C63B C64B 119.0(6) . . ?
C64B C63B C62B 120.2(6) . . ?
F64B C64B C63B 120.6(7) . . ?
F64B C64B C65B 120.1(7) . . ?
C63B C64B C65B 119.3(6) . . ?
F65B C65B C64B 121.2(6) . . ?
F65B C65B C66B 121.1(6) . . ?
C66B C65B C64B 117.7(6) . . ?
F66B C66B C61B 118.5(5) . . ?
F66B C66B C65B 115.1(5) . . ?
C65B C66B C61B 126.4(6) . . ?
C72B C71B B2 127.4(5) . . ?
C76B C71B C72B 112.1(5) . . ?
C76B C71B B2 119.8(5) . . ?
F72B C72B C71B 120.9(5) . . ?
F72B C72B C73B 115.3(5) . . ?
C73B C72B C71B 123.9(5) . . ?
F73B C73B C72B 120.0(6) . . ?
F73B C73B C74B 118.9(5) . . ?
C74B C73B C72B 121.1(6) . . ?
F74B C74B C73B 121.2(6) . . ?
F74B C74B C75B 120.9(5) . . ?
C73B C74B C75B 117.9(6) . . ?
F75B C75B C74B 120.1(5) . . ?
F75B C75B C76B 120.8(5) . . ?
C74B C75B C76B 119.0(6) . . ?
F76B C76B C71B 118.7(5) . . ?
F76B C76B C75B 115.2(5) . . ?
C75B C76B C71B 126.1(5) . . ?
C82B C81B B2 126.5(5) . . ?
C86B C81B C82B 112.5(5) . . ?
C86B C81B B2 120.4(6) . . ?
F82B C82B C81B 120.7(5) . . ?
F82B C82B C83B 114.7(6) . . ?
C83B C82B C81B 124.6(6) . . ?
F83B C83B C82B 120.1(6) . . ?
F83B C83B C84B 120.5(6) . . ?
C84B C83B C82B 119.4(6) . . ?
F84B C84B C83B 119.3(7) . . ?
F84B C84B C85B 120.9(7) . . ?
C83B C84B C85B 119.8(6) . . ?
F85B C85B C84B 120.2(6) . . ?
F85B C85B C86B 121.4(6) . . ?
C84B C85B C86B 118.4(6) . . ?
F86B C86B C81B 119.8(5) . . ?
F86B C86B C85B 114.9(6) . . ?
C81B C86B C85B 125.3(6) . . ?
C61B B2 C51B 115.0(5) . . ?
C71B B2 C51B 112.8(5) . . ?
C71B B2 C61B 101.1(4) . . ?
C81B B2 C51B 101.0(5) . . ?
C81B B2 C61B 112.5(5) . . ?
C81B B2 C71B 115.1(5) . . ?
C3S O1S C2S 116.1(7) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S H2SA 108.4 . . ?
O1S C2S H2SB 108.4 . . ?
C1S C2S O1S 115.7(8) . . ?
C1S C2S H2SA 108.4 . . ?
C1S C2S H2SB 108.4 . . ?
H2SA C2S H2SB 107.4 . . ?
O1S C3S H3SA 109.9 . . ?
O1S C3S H3SB 109.9 . . ?
O1S C3S C4S 109.1(7) . . ?
H3SA C3S H3SB 108.3 . . ?
C4S C3S H3SA 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-DFB/Et2O'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_kjc185sa
_database_code_depnum_ccdc_archive 'CCDC 1958694'
loop_
_audit_author_name
_audit_author_address
'Khetpakorn Chakarawet'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2019-07-19
_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        '[(CoMe6tren)2(C6H4O2)][B(C6F5)4]3'
_chemical_formula_moiety         '2(C15 H32 Co N4 O), 3(B C24 F20), C4 H10 O'
_chemical_formula_sum            'C106 H74 B3 Co2 F60 N8 O3'
_chemical_formula_weight         2798.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Co Co 0.3514 1.0223
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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                   26.750(10)
_cell_length_b                   22.475(8)
_cell_length_c                   19.437(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.625(4)
_cell_angle_gamma                90
_cell_volume                     10936(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3574
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.002
_cell_measurement_theta_min      2.184
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8137.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5596
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            119921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.068
_diffrn_reflns_theta_max         23.068
_diffrn_reflns_theta_min         1.249
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11420
_reflns_number_total             14215
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1804
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.129
_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)+75.1564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_vrf_THETM01_kjc185sa            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal has plate morphology and diffracts poorly. Reflections 
were observed up to 0.93 A due to poor crystal quality. Several crystals
were attempted and all gave the same results.
;
_vrf_PLAT088_kjc185sa            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.88 Note  
RESPONSE: The data has poor resolution, and the asymmetric unit
contains the full molecule. Nevertheless, refinement is stable 
with only the need of restraints on the disordered parts.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Co2-N7A \\sim Co2-N7
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, N6, N7, N8, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5A, N6A, N7A, N8A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5A)=Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=
 Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(N5)=Sof(N6)=Sof(N7)=Sof(N8)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B),
 C27(H27A,H27B), C28(H28A,H28B), C19A(H19C,H19D), C20A(H20C,H20D), C23A(H23C,
 H23D), C24A(H24C,H24D), C27A(H27C,H27D), C28A(H28C,H28D), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C1S(H1SA,
 H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61427(3) 0.49314(4) 0.38795(5) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.54977(19) 0.5166(2) 0.4030(3) 0.0425(12) Uani 1 1 d . . . . .
N1 N 0.6806(2) 0.4688(2) 0.3535(3) 0.0332(13) Uani 1 1 d . . . . .
N2 N 0.6608(2) 0.5722(2) 0.4231(3) 0.0308(13) Uani 1 1 d . . . . .
N3 N 0.5699(2) 0.4750(2) 0.2735(3) 0.0357(13) Uani 1 1 d . . . . .
N4 N 0.6404(2) 0.4177(2) 0.4579(3) 0.0297(12) Uani 1 1 d . . . . .
C1 C 0.5274(3) 0.5086(3) 0.4511(4) 0.0333(16) Uani 1 1 d . . . . .
C2 C 0.4804(3) 0.4722(3) 0.4320(4) 0.0390(17) Uani 1 1 d . . . . .
H2 H 0.4669 0.4538 0.3850 0.047 Uiso 1 1 calc R . . . .
C3 C 0.5451(3) 0.5362(3) 0.5192(4) 0.0421(18) Uani 1 1 d . . . . .
H3 H 0.5756 0.5613 0.5321 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7238(3) 0.5141(3) 0.3840(4) 0.0378(17) Uani 1 1 d . . . . .
H4A H 0.7469 0.5151 0.3539 0.045 Uiso 1 1 calc R . . . .
H4B H 0.7463 0.5031 0.4349 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6993(3) 0.5744(3) 0.3837(4) 0.0373(17) Uani 1 1 d . . . . .
H5A H 0.7277 0.6037 0.4079 0.045 Uiso 1 1 calc R . . . .
H5B H 0.6806 0.5875 0.3324 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6265(3) 0.6261(3) 0.4041(4) 0.0393(17) Uani 1 1 d . . . . .
H6A H 0.6061 0.6264 0.3512 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.6490 0.6618 0.4173 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.6018 0.6258 0.4313 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.6894(3) 0.5726(3) 0.5037(3) 0.0382(17) Uani 1 1 d . . . . .
H7A H 0.6634 0.5715 0.5288 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.7110 0.6088 0.5177 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.7127 0.5377 0.5179 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.6612(3) 0.4683(3) 0.2722(4) 0.0414(18) Uani 1 1 d . . . . .
H8A H 0.6852 0.4435 0.2552 0.050 Uiso 1 1 calc R . . . .
H8B H 0.6614 0.5092 0.2537 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6057(3) 0.4437(3) 0.2424(4) 0.0407(18) Uani 1 1 d . . . . .
H9A H 0.5916 0.4479 0.1883 0.049 Uiso 1 1 calc R . . . .
H9B H 0.6065 0.4008 0.2544 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5200(3) 0.4407(3) 0.2585(4) 0.0477(19) Uani 1 1 d . . . . .
H10A H 0.5284 0.4015 0.2818 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.5023 0.4359 0.2053 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.4962 0.4621 0.2785 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.5539(3) 0.5343(3) 0.2384(4) 0.0452(19) Uani 1 1 d . . . . .
H11A H 0.5329 0.5555 0.2630 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.5322 0.5289 0.1863 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.5859 0.5574 0.2427 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.6985(3) 0.4089(3) 0.3840(4) 0.0369(17) Uani 1 1 d . . . . .
H12A H 0.7359 0.4025 0.3876 0.044 Uiso 1 1 calc R . . . .
H12B H 0.6760 0.3782 0.3507 0.044 Uiso 1 1 calc R . . . .
C13 C 0.6944(3) 0.4027(3) 0.4593(4) 0.0370(17) Uani 1 1 d . . . . .
H13A H 0.7031 0.3613 0.4768 0.044 Uiso 1 1 calc R . . . .
H13B H 0.7208 0.4293 0.4943 0.044 Uiso 1 1 calc R . . . .
C14 C 0.6424(3) 0.4262(3) 0.5343(4) 0.0387(17) Uani 1 1 d . . . . .
H14A H 0.6680 0.4578 0.5578 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.6537 0.3891 0.5618 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.6069 0.4374 0.5339 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.6022(3) 0.3687(3) 0.4254(4) 0.0400(17) Uani 1 1 d . . . . .
H15A H 0.5662 0.3808 0.4222 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.6129 0.3332 0.4565 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.6021 0.3596 0.3761 0.060 Uiso 1 1 calc GR . . . .
Co2 Co 0.06855(3) 0.50987(4) -0.17609(5) 0.0291(2) Uani 1 1 d D . . . .
O2 O 0.02336(19) 0.5291(2) -0.1202(2) 0.0418(12) Uani 1 1 d . . . . .
C16 C 0.0129(3) 0.5152(3) -0.0626(4) 0.0355(16) Uani 1 1 d . . . . .
C17 C -0.0358(3) 0.4853(3) -0.0696(4) 0.0360(16) Uani 1 1 d . . . . .
H17 H -0.0603 0.4757 -0.1171 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0475(3) 0.5297(3) 0.0092(4) 0.0392(17) Uani 1 1 d . . . . .
H18 H 0.0797 0.5504 0.0154 0.047 Uiso 1 1 calc R . . . .
N5 N 0.1133(6) 0.4809(6) -0.2407(7) 0.029(3) Uani 0.554(7) 1 d . U P A 1
N6 N 0.1255(6) 0.5777(7) -0.1461(8) 0.028(4) Uani 0.554(7) 1 d . U P A 1
N7 N 0.0044(13) 0.5066(16) -0.2796(13) 0.032(5) Uani 0.554(7) 1 d D U P A 1
N8 N 0.0944(6) 0.4230(8) -0.1230(8) 0.030(3) Uani 0.554(7) 1 d . U P A 1
C19 C 0.1635(5) 0.5144(5) -0.2194(7) 0.033(3) Uani 0.554(7) 1 d . U P A 1
H19A H 0.1776 0.5141 -0.2601 0.040 Uiso 0.554(7) 1 calc R . P A 1
H19B H 0.1903 0.4958 -0.1759 0.040 Uiso 0.554(7) 1 calc R . P A 1
C20 C 0.1531(9) 0.5782(9) -0.2017(11) 0.031(4) Uani 0.554(7) 1 d . U P A 1
H20A H 0.1873 0.6001 -0.1816 0.037 Uiso 0.554(7) 1 calc R . P A 1
H20B H 0.1303 0.5987 -0.2470 0.037 Uiso 0.554(7) 1 calc R . P A 1
C21 C 0.1654(5) 0.5646(6) -0.0706(6) 0.036(3) Uani 0.554(7) 1 d . U P A 1
H21A H 0.1465 0.5592 -0.0360 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H21B H 0.1905 0.5980 -0.0544 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H21C H 0.1851 0.5283 -0.0724 0.054 Uiso 0.554(7) 1 calc GR . P A 1
C22 C 0.1034(6) 0.6375(6) -0.1421(8) 0.038(3) Uani 0.554(7) 1 d . U P A 1
H22A H 0.0835 0.6518 -0.1919 0.057 Uiso 0.554(7) 1 calc GR . P A 1
H22B H 0.1326 0.6651 -0.1177 0.057 Uiso 0.554(7) 1 calc GR . P A 1
H22C H 0.0793 0.6351 -0.1140 0.057 Uiso 0.554(7) 1 calc GR . P A 1
C23 C 0.0789(13) 0.4928(15) -0.3206(17) 0.031(5) Uani 0.554(7) 1 d . U P A 1
H23A H 0.0832 0.5347 -0.3331 0.037 Uiso 0.554(7) 1 calc R . P A 1
H23B H 0.0905 0.4669 -0.3533 0.037 Uiso 0.554(7) 1 calc R . P A 1
C24 C 0.0208(5) 0.4809(7) -0.3322(7) 0.034(3) Uani 0.554(7) 1 d . U P A 1
H24A H -0.0016 0.4961 -0.3811 0.040 Uiso 0.554(7) 1 calc R . P A 1
H24B H 0.0152 0.4373 -0.3321 0.040 Uiso 0.554(7) 1 calc R . P A 1
C25 C -0.0028(6) 0.5767(5) -0.2930(7) 0.037(3) Uani 0.554(7) 1 d . U P A 1
H25A H -0.0089 0.5954 -0.2511 0.056 Uiso 0.554(7) 1 calc GR . P A 1
H25B H -0.0334 0.5844 -0.3380 0.056 Uiso 0.554(7) 1 calc GR . P A 1
H25C H 0.0296 0.5934 -0.2982 0.056 Uiso 0.554(7) 1 calc GR . P A 1
C26 C -0.0465(5) 0.4889(6) -0.2749(7) 0.045(3) Uani 0.554(7) 1 d . U P A 1
H26A H -0.0449 0.4470 -0.2605 0.068 Uiso 0.554(7) 1 calc GR . P A 1
H26B H -0.0748 0.4944 -0.3229 0.068 Uiso 0.554(7) 1 calc GR . P A 1
H26C H -0.0541 0.5135 -0.2382 0.068 Uiso 0.554(7) 1 calc GR . P A 1
C27 C 0.1250(6) 0.4155(6) -0.2283(8) 0.031(3) Uani 0.554(7) 1 d . U P A 1
H27A H 0.1558 0.4049 -0.2428 0.037 Uiso 0.554(7) 1 calc R . P A 1
H27B H 0.0937 0.3922 -0.2591 0.037 Uiso 0.554(7) 1 calc R . P A 1
C28 C 0.1374(5) 0.4006(6) -0.1485(8) 0.028(3) Uani 0.554(7) 1 d . U P A 1
H28A H 0.1407 0.3569 -0.1418 0.034 Uiso 0.554(7) 1 calc R . P A 1
H28B H 0.1719 0.4188 -0.1186 0.034 Uiso 0.554(7) 1 calc R . P A 1
C29 C 0.0467(6) 0.3820(8) -0.1498(9) 0.036(4) Uani 0.554(7) 1 d . U P A 1
H29A H 0.0186 0.3966 -0.1328 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H29B H 0.0574 0.3419 -0.1304 0.054 Uiso 0.554(7) 1 calc GR . P A 1
H29C H 0.0333 0.3807 -0.2037 0.054 Uiso 0.554(7) 1 calc GR . P A 1
C30 C 0.1142(5) 0.4213(5) -0.0422(6) 0.034(3) Uani 0.554(7) 1 d . U P A 1
H30A H 0.1443 0.4488 -0.0227 0.052 Uiso 0.554(7) 1 calc GR . P A 1
H30B H 0.1259 0.3808 -0.0254 0.052 Uiso 0.554(7) 1 calc GR . P A 1
H30C H 0.0855 0.4330 -0.0246 0.052 Uiso 0.554(7) 1 calc GR . P A 1
N5A N 0.1143(7) 0.5000(7) -0.2550(10) 0.029(4) Uani 0.446(7) 1 d . U P A 2
N6A N 0.1123(8) 0.5943(10) -0.1572(11) 0.028(4) Uani 0.446(7) 1 d . U P A 2
N7A N 0.0038(14) 0.5141(19) -0.2784(15) 0.027(5) Uani 0.446(7) 1 d D U P A 2
N8A N 0.1065(8) 0.4305(9) -0.1376(10) 0.027(4) Uani 0.446(7) 1 d . U P A 2
C19A C 0.1417(6) 0.5573(6) -0.2563(8) 0.028(3) Uani 0.446(7) 1 d . U P A 2
H19C H 0.1738 0.5497 -0.2690 0.034 Uiso 0.446(7) 1 calc R . P A 2
H19D H 0.1175 0.5833 -0.2948 0.034 Uiso 0.446(7) 1 calc R . P A 2
C20A C 0.1576(11) 0.5884(12) -0.1843(13) 0.028(5) Uani 0.446(7) 1 d . U P A 2
H20C H 0.1713 0.6285 -0.1893 0.033 Uiso 0.446(7) 1 calc R . P A 2
H20D H 0.1869 0.5660 -0.1477 0.033 Uiso 0.446(7) 1 calc R . P A 2
C21A C 0.1318(6) 0.6094(7) -0.0790(8) 0.036(4) Uani 0.446(7) 1 d . U P A 2
H21D H 0.1014 0.6171 -0.0633 0.054 Uiso 0.446(7) 1 calc GR . P A 2
H21E H 0.1543 0.6450 -0.0708 0.054 Uiso 0.446(7) 1 calc GR . P A 2
H21F H 0.1528 0.5761 -0.0506 0.054 Uiso 0.446(7) 1 calc GR . P A 2
C22A C 0.0758(7) 0.6425(6) -0.2007(10) 0.036(4) Uani 0.446(7) 1 d . U P A 2
H22D H 0.0644 0.6331 -0.2532 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H22E H 0.0948 0.6806 -0.1913 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H22F H 0.0444 0.6452 -0.1859 0.053 Uiso 0.446(7) 1 calc GR . P A 2
C23A C 0.0771(15) 0.4820(19) -0.326(2) 0.027(5) Uani 0.446(7) 1 d . U P A 2
H23C H 0.0703 0.4387 -0.3263 0.033 Uiso 0.446(7) 1 calc R . P A 2
H23D H 0.0929 0.4902 -0.3645 0.033 Uiso 0.446(7) 1 calc R . P A 2
C24A C 0.0249(6) 0.5156(7) -0.3445(8) 0.026(3) Uani 0.446(7) 1 d . U P A 2
H24C H -0.0022 0.4976 -0.3884 0.031 Uiso 0.446(7) 1 calc R . P A 2
H24D H 0.0302 0.5575 -0.3563 0.031 Uiso 0.446(7) 1 calc R . P A 2
C25A C -0.0396(6) 0.5521(7) -0.2924(9) 0.036(4) Uani 0.446(7) 1 d . U P A 2
H25D H -0.0541 0.5487 -0.2527 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H25E H -0.0672 0.5412 -0.3392 0.053 Uiso 0.446(7) 1 calc GR . P A 2
H25F H -0.0281 0.5932 -0.2951 0.053 Uiso 0.446(7) 1 calc GR . P A 2
C26A C -0.0221(6) 0.4480(6) -0.2921(8) 0.034(4) Uani 0.446(7) 1 d . U P A 2
H26D H 0.0041 0.4196 -0.2975 0.052 Uiso 0.446(7) 1 calc GR . P A 2
H26E H -0.0538 0.4479 -0.3370 0.052 Uiso 0.446(7) 1 calc GR . P A 2
H26F H -0.0322 0.4364 -0.2502 0.052 Uiso 0.446(7) 1 calc GR . P A 2
C27A C 0.1547(6) 0.4536(6) -0.2218(7) 0.025(3) Uani 0.446(7) 1 d . U P A 2
H27C H 0.1858 0.4713 -0.1829 0.030 Uiso 0.446(7) 1 calc R . P A 2
H27D H 0.1671 0.4362 -0.2597 0.030 Uiso 0.446(7) 1 calc R . P A 2
C28A C 0.1301(7) 0.4058(7) -0.1893(12) 0.026(4) Uani 0.446(7) 1 d . U P A 2
H28C H 0.1021 0.3848 -0.2294 0.032 Uiso 0.446(7) 1 calc R . P A 2
H28D H 0.1579 0.3764 -0.1633 0.032 Uiso 0.446(7) 1 calc R . P A 2
C29A C 0.0701(9) 0.3867(10) -0.1238(11) 0.033(4) Uani 0.446(7) 1 d . U P A 2
H29D H 0.0571 0.4021 -0.0860 0.050 Uiso 0.446(7) 1 calc GR . P A 2
H29E H 0.0892 0.3493 -0.1069 0.050 Uiso 0.446(7) 1 calc GR . P A 2
H29F H 0.0397 0.3797 -0.1693 0.050 Uiso 0.446(7) 1 calc GR . P A 2
C30A C 0.1495(6) 0.4447(6) -0.0650(7) 0.030(3) Uani 0.446(7) 1 d . U P A 2
H30D H 0.1758 0.4714 -0.0731 0.044 Uiso 0.446(7) 1 calc GR . P A 2
H30E H 0.1671 0.4078 -0.0420 0.044 Uiso 0.446(7) 1 calc GR . P A 2
H30F H 0.1334 0.4641 -0.0326 0.044 Uiso 0.446(7) 1 calc GR . P A 2
F102 F -0.03470(15) 0.64682(15) -0.02202(19) 0.0353(9) Uani 1 1 d . . . . .
F103 F -0.08927(15) 0.59542(15) -0.1489(2) 0.0398(9) Uani 1 1 d . . . . .
F104 F -0.11337(15) 0.65578(16) -0.27773(19) 0.0388(9) Uani 1 1 d . . . . .
F105 F -0.08615(16) 0.77286(16) -0.27522(19) 0.0406(10) Uani 1 1 d . . . . .
F106 F -0.03424(15) 0.82712(14) -0.14831(18) 0.0342(9) Uani 1 1 d . . . . .
F112 F -0.08779(14) 0.73920(15) 0.03222(19) 0.0344(9) Uani 1 1 d . . . . .
F113 F -0.16576(15) 0.80415(18) 0.0500(2) 0.0446(10) Uani 1 1 d . . . . .
F114 F -0.16862(15) 0.92451(18) 0.0291(2) 0.0458(10) Uani 1 1 d . . . . .
F115 F -0.08971(15) 0.97765(15) -0.0067(2) 0.0397(9) Uani 1 1 d . . . . .
F116 F -0.01236(14) 0.91477(15) -0.02544(19) 0.0343(9) Uani 1 1 d . . . . .
F122 F 0.06311(15) 0.86948(15) 0.0970(2) 0.0378(9) Uani 1 1 d . . . . .
F123 F 0.14792(16) 0.92993(18) 0.0916(3) 0.0596(13) Uani 1 1 d . . . . .
F124 F 0.18861(18) 0.9060(3) -0.0152(3) 0.0857(18) Uani 1 1 d . . . . .
F125 F 0.14745(18) 0.8134(3) -0.1099(3) 0.0841(18) Uani 1 1 d . . . . .
F126 F 0.06313(16) 0.7546(2) -0.1063(2) 0.0496(11) Uani 1 1 d . . . . .
F92B F -0.00518(15) 0.78481(16) 0.15329(19) 0.0364(9) Uani 1 1 d . . . . .
F93B F 0.04243(17) 0.7124(2) 0.2626(2) 0.0513(11) Uani 1 1 d . . . . .
F94B F 0.11190(15) 0.62727(17) 0.2511(2) 0.0427(10) Uani 1 1 d . . . . .
F95B F 0.12923(15) 0.61518(16) 0.1224(2) 0.0393(9) Uani 1 1 d . . . . .
F96B F 0.07514(15) 0.68141(16) 0.00669(19) 0.0394(9) Uani 1 1 d . . . . .
C101 C -0.0296(3) 0.7398(3) -0.0773(3) 0.0278(15) Uani 1 1 d . . . . .
C102 C -0.0460(3) 0.6808(3) -0.0828(4) 0.0317(16) Uani 1 1 d . . . . .
C103 C -0.0740(3) 0.6527(3) -0.1487(4) 0.0323(16) Uani 1 1 d . . . . .
C104 C -0.0869(3) 0.6828(3) -0.2133(3) 0.0319(16) Uani 1 1 d . . . . .
C105 C -0.0731(3) 0.7419(3) -0.2120(3) 0.0323(16) Uani 1 1 d . . . . .
C106 C -0.0461(3) 0.7682(3) -0.1458(3) 0.0312(16) Uani 1 1 d . . . . .
C111 C -0.0442(2) 0.8230(3) 0.0056(3) 0.0284(15) Uani 1 1 d . . . . .
C112 C -0.0861(3) 0.7987(3) 0.0230(3) 0.0292(15) Uani 1 1 d . . . . .
C113 C -0.1272(3) 0.8313(3) 0.0312(4) 0.0338(16) Uani 1 1 d . . . . .
C114 C -0.1289(3) 0.8909(3) 0.0214(4) 0.0353(17) Uani 1 1 d . . . . .
C115 C -0.0893(3) 0.9178(3) 0.0025(3) 0.0298(15) Uani 1 1 d . . . . .
C116 C -0.0487(3) 0.8837(3) -0.0047(3) 0.0280(15) Uani 1 1 d . . . . .
C121 C 0.0549(3) 0.8129(3) -0.0089(4) 0.0326(16) Uani 1 1 d . . . . .
C122 C 0.0808(3) 0.8565(3) 0.0413(4) 0.0356(17) Uani 1 1 d . . . . .
C123 C 0.1244(3) 0.8885(3) 0.0412(4) 0.046(2) Uani 1 1 d . . . . .
C124 C 0.1452(3) 0.8751(4) -0.0133(5) 0.056(2) Uani 1 1 d . . . . .
C125 C 0.1249(3) 0.8302(4) -0.0608(4) 0.056(2) Uani 1 1 d . . . . .
C126 C 0.0804(3) 0.8000(3) -0.0577(4) 0.0423(18) Uani 1 1 d . . . . .
C91B C 0.0302(3) 0.7359(3) 0.0714(3) 0.0258(14) Uani 1 1 d . . . . .
C92B C 0.0260(3) 0.7414(3) 0.1402(3) 0.0288(15) Uani 1 1 d . . . . .
C93B C 0.0517(3) 0.7056(3) 0.1997(3) 0.0324(16) Uani 1 1 d . . . . .
C94B C 0.0861(3) 0.6629(3) 0.1931(3) 0.0320(16) Uani 1 1 d . . . . .
C95B C 0.0944(3) 0.6563(3) 0.1283(4) 0.0300(15) Uani 1 1 d . . . . .
C96B C 0.0663(3) 0.6916(3) 0.0703(3) 0.0299(15) Uani 1 1 d . . . . .
B3 B 0.0030(3) 0.7775(3) -0.0023(4) 0.0269(16) Uani 1 1 d . . . . .
F12B F 0.72901(14) 0.90789(15) 0.73446(17) 0.0313(8) Uani 1 1 d . . . . .
F13B F 0.80640(14) 0.87103(17) 0.85280(19) 0.0389(9) Uani 1 1 d . . . . .
F14B F 0.83827(14) 0.75487(18) 0.86838(19) 0.0405(9) Uani 1 1 d . . . . .
F15B F 0.78930(15) 0.67607(16) 0.7584(2) 0.0428(10) Uani 1 1 d . . . . .
F16B F 0.71147(14) 0.71223(15) 0.63685(19) 0.0353(9) Uani 1 1 d . . . . .
F22B F 0.55873(13) 0.89904(15) 0.58159(19) 0.0320(8) Uani 1 1 d . . . . .
F23B F 0.54638(15) 1.01385(16) 0.5561(2) 0.0431(10) Uani 1 1 d . . . . .
F24B F 0.62778(18) 1.08288(16) 0.5486(2) 0.0565(12) Uani 1 1 d . . . . .
F25B F 0.72445(16) 1.03152(17) 0.5689(2) 0.0515(11) Uani 1 1 d . . . . .
F26B F 0.73863(14) 0.91529(16) 0.59503(19) 0.0365(9) Uani 1 1 d . . . . .
F32B F 0.60377(14) 0.71298(14) 0.53351(18) 0.0302(8) Uani 1 1 d . . . . .
F33B F 0.52904(15) 0.65975(15) 0.5713(2) 0.0365(9) Uani 1 1 d . . . . .
F34B F 0.50055(14) 0.70117(15) 0.68279(19) 0.0345(9) Uani 1 1 d . . . . .
F35B F 0.54852(14) 0.80226(15) 0.75594(18) 0.0328(9) Uani 1 1 d . . . . .
F36B F 0.62443(14) 0.85620(14) 0.72002(18) 0.0300(8) Uani 1 1 d . . . . .
F42B F 0.76187(14) 0.78856(16) 0.56775(19) 0.0358(9) Uani 1 1 d . . . . .
F43B F 0.76101(16) 0.76354(18) 0.4337(2) 0.0459(10) Uani 1 1 d . . . . .
F44B F 0.67055(16) 0.77344(17) 0.31485(19) 0.0424(10) Uani 1 1 d . . . . .
F45B F 0.57861(15) 0.81117(16) 0.33203(19) 0.0384(9) Uani 1 1 d . . . . .
F46B F 0.57742(14) 0.83368(15) 0.46612(18) 0.0315(8) Uani 1 1 d . . . . .
C11B C 0.7159(2) 0.8118(3) 0.6768(3) 0.0289(15) Uani 1 1 d . . . . .
C12B C 0.7428(3) 0.8490(3) 0.7356(3) 0.0298(15) Uani 1 1 d . . . . .
C13B C 0.7831(3) 0.8311(3) 0.7989(3) 0.0332(16) Uani 1 1 d . . . . .
C14B C 0.7990(3) 0.7731(3) 0.8067(4) 0.0341(16) Uani 1 1 d . . . . .
C15B C 0.7746(3) 0.7336(3) 0.7508(4) 0.0328(16) Uani 1 1 d . . . . .
C16B C 0.7346(3) 0.7538(3) 0.6891(3) 0.0301(15) Uani 1 1 d . . . . .
C21B C 0.6506(2) 0.9006(3) 0.5928(3) 0.0280(15) Uani 1 1 d . . . . .
C22B C 0.6024(3) 0.9287(3) 0.5804(3) 0.0296(15) Uani 1 1 d . . . . .
C23B C 0.5941(3) 0.9894(3) 0.5667(3) 0.0340(16) Uani 1 1 d . . . . .
C24B C 0.6351(3) 1.0241(3) 0.5622(4) 0.0410(18) Uani 1 1 d . . . . .
C25B C 0.6833(3) 0.9982(3) 0.5726(4) 0.0378(17) Uani 1 1 d . . . . .
C26B C 0.6897(3) 0.9372(3) 0.5861(3) 0.0298(15) Uani 1 1 d . . . . .
C31B C 0.6160(2) 0.7906(3) 0.6220(3) 0.0232(14) Uani 1 1 d . . . . .
C32B C 0.5908(2) 0.7389(3) 0.5878(3) 0.0254(14) Uani 1 1 d . . . . .
C33B C 0.5524(2) 0.7096(2) 0.6078(3) 0.0259(14) Uani 1 1 d . . . . .
C34B C 0.5377(2) 0.7305(3) 0.6638(4) 0.0301(15) Uani 1 1 d . . . . .
C35B C 0.5619(3) 0.7805(3) 0.7001(3) 0.0263(15) Uani 1 1 d . . . . .
C36B C 0.6002(2) 0.8078(3) 0.6789(3) 0.0273(15) Uani 1 1 d . . . . .
C41B C 0.6686(2) 0.8088(3) 0.5249(3) 0.0265(14) Uani 1 1 d . . . . .
C42B C 0.7142(2) 0.7923(3) 0.5118(3) 0.0292(15) Uani 1 1 d . . . . .
C43B C 0.7151(3) 0.7797(3) 0.4422(4) 0.0334(16) Uani 1 1 d . . . . .
C44B C 0.6694(3) 0.7848(3) 0.3821(3) 0.0324(16) Uani 1 1 d . . . . .
C45B C 0.6235(3) 0.8033(3) 0.3911(4) 0.0319(16) Uani 1 1 d . . . . .
C46B C 0.6243(3) 0.8151(3) 0.4617(3) 0.0276(15) Uani 1 1 d . . . . .
B1 B 0.6629(3) 0.8281(3) 0.6033(4) 0.0278(17) Uani 1 1 d . . . . .
F52B F 0.37639(14) 0.78030(14) 0.19752(18) 0.0330(9) Uani 1 1 d . . . . .
F53B F 0.45513(15) 0.81641(15) 0.3171(2) 0.0376(9) Uani 1 1 d . . . . .
F54B F 0.50825(15) 0.73671(16) 0.4239(2) 0.0425(10) Uani 1 1 d . . . . .
F55B F 0.47868(16) 0.62069(16) 0.4075(2) 0.0464(10) Uani 1 1 d . . . . .
F56B F 0.40271(15) 0.58244(14) 0.28789(19) 0.0358(9) Uani 1 1 d . . . . .
F62B F 0.41291(15) 0.57932(16) 0.1505(2) 0.0400(9) Uani 1 1 d . . . . .
F63B F 0.39938(17) 0.46526(18) 0.1107(2) 0.0512(11) Uani 1 1 d . . . . .
F64B F 0.30103(17) 0.41379(16) 0.0762(2) 0.0501(11) Uani 1 1 d . . . . .
F65B F 0.21800(15) 0.47849(16) 0.0845(2) 0.0415(10) Uani 1 1 d . . . . .
F66B F 0.23013(14) 0.59081(14) 0.12461(19) 0.0333(9) Uani 1 1 d . . . . .
F72B F 0.26556(15) 0.77697(15) 0.10258(19) 0.0370(9) Uani 1 1 d . . . . .
F73B F 0.19550(16) 0.82199(17) 0.1563(2) 0.0500(11) Uani 1 1 d . . . . .
F74B F 0.17169(15) 0.76593(18) 0.2643(2) 0.0460(10) Uani 1 1 d . . . . .
F75B F 0.22701(16) 0.66467(17) 0.3260(2) 0.0429(10) Uani 1 1 d . . . . .
F76B F 0.29832(14) 0.61916(14) 0.27473(18) 0.0316(8) Uani 1 1 d . . . . .
F82B F 0.43212(14) 0.70259(17) 0.1281(2) 0.0382(9) Uani 1 1 d . . . . .
F83B F 0.43413(16) 0.73108(18) -0.0024(2) 0.0469(10) Uani 1 1 d . . . . .
F84B F 0.34344(18) 0.73011(19) -0.1237(2) 0.0532(11) Uani 1 1 d . . . . .
F85B F 0.24904(17) 0.69957(18) -0.1087(2) 0.0477(11) Uani 1 1 d . . . . .
F86B F 0.24524(14) 0.67240(16) 0.02253(19) 0.0371(9) Uani 1 1 d . . . . .
C51B C 0.3856(2) 0.6789(3) 0.2335(3) 0.0249(14) Uani 1 1 d . . . . .
C52B C 0.4021(2) 0.7381(3) 0.2483(3) 0.0272(15) Uani 1 1 d . . . . .
C53B C 0.4421(3) 0.7582(3) 0.3093(3) 0.0294(15) Uani 1 1 d . . . . .
C54B C 0.4688(2) 0.7185(3) 0.3635(3) 0.0311(16) Uani 1 1 d . . . . .
C55B C 0.4540(3) 0.6600(3) 0.3533(4) 0.0331(16) Uani 1 1 d . . . . .
C56B C 0.4141(3) 0.6417(3) 0.2914(4) 0.0303(15) Uani 1 1 d . . . . .
C61B C 0.3232(2) 0.5915(3) 0.1425(3) 0.0258(14) Uani 1 1 d . . . . .
C62B C 0.3635(3) 0.5563(3) 0.1362(3) 0.0315(16) Uani 1 1 d . . . . .
C63B C 0.3573(3) 0.4971(3) 0.1149(3) 0.0358(17) Uani 1 1 d . . . . .
C64B C 0.3087(3) 0.4712(3) 0.0969(4) 0.0362(17) Uani 1 1 d . . . . .
C65B C 0.2665(3) 0.5039(3) 0.1007(3) 0.0310(16) Uani 1 1 d . . . . .
C66B C 0.2744(3) 0.5627(3) 0.1232(3) 0.0290(15) Uani 1 1 d . . . . .
C71B C 0.2850(2) 0.6936(2) 0.1843(3) 0.0247(14) Uani 1 1 d . . . . .
C72B C 0.2570(3) 0.7456(3) 0.1572(4) 0.0331(16) Uani 1 1 d . . . . .
C73B C 0.2201(3) 0.7701(3) 0.1836(4) 0.0359(17) Uani 1 1 d . . . . .
C74B C 0.2089(3) 0.7429(3) 0.2392(4) 0.0373(17) Uani 1 1 d . . . . .
C75B C 0.2359(3) 0.6914(3) 0.2703(3) 0.0327(16) Uani 1 1 d . . . . .
C76B C 0.2729(2) 0.6694(3) 0.2422(3) 0.0270(15) Uani 1 1 d . . . . .
C81B C 0.3378(3) 0.6880(3) 0.0837(3) 0.0274(15) Uani 1 1 d . . . . .
C82B C 0.3845(3) 0.7024(3) 0.0720(4) 0.0329(16) Uani 1 1 d . . . . .
C83B C 0.3872(3) 0.7166(3) 0.0031(4) 0.0353(17) Uani 1 1 d . . . . .
C84B C 0.3416(3) 0.7167(3) -0.0565(4) 0.0367(17) Uani 1 1 d . . . . .
C85B C 0.2946(3) 0.7017(3) -0.0495(4) 0.0369(17) Uani 1 1 d . . . . .
C86B C 0.2935(3) 0.6882(3) 0.0199(3) 0.0301(15) Uani 1 1 d . . . . .
B2 B 0.3333(3) 0.6634(3) 0.1610(4) 0.0285(17) Uani 1 1 d . . . . .
O1S O 0.7135(2) 0.5271(2) 0.6682(3) 0.0510(13) Uani 1 1 d . . . . .
C1S C 0.6629(4) 0.5930(4) 0.7184(6) 0.083(3) Uani 1 1 d . . . . .
H1SA H 0.6527 0.6184 0.6746 0.124 Uiso 1 1 calc GR . . . .
H1SB H 0.6959 0.6081 0.7551 0.124 Uiso 1 1 calc GR . . . .
H1SC H 0.6344 0.5932 0.7390 0.124 Uiso 1 1 calc GR . . . .
C2S C 0.6716(4) 0.5317(4) 0.6981(5) 0.058(2) Uani 1 1 d . . . . .
H2SA H 0.6805 0.5061 0.7422 0.070 Uiso 1 1 calc R . . . .
H2SB H 0.6379 0.5167 0.6614 0.070 Uiso 1 1 calc R . . . .
C3S C 0.7649(3) 0.5200(4) 0.7222(4) 0.053(2) Uani 1 1 d . . . . .
H3SA H 0.7654 0.4850 0.7533 0.064 Uiso 1 1 calc R . . . .
H3SB H 0.7744 0.5557 0.7541 0.064 Uiso 1 1 calc R . . . .
C4S C 0.8040(4) 0.5117(5) 0.6843(5) 0.085(3) Uani 1 1 d . . . . .
H4SA H 0.7935 0.4773 0.6513 0.128 Uiso 1 1 calc GR . . . .
H4SB H 0.8397 0.5049 0.7209 0.128 Uiso 1 1 calc GR . . . .
H4SC H 0.8047 0.5474 0.6556 0.128 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.922(5) . ?
Co1 N1 2.176(5) . ?
Co1 N2 2.138(5) . ?
Co1 N3 2.158(6) . ?
Co1 N4 2.131(5) . ?
O1 C1 1.288(7) . ?
N1 C4 1.497(8) . ?
N1 C8 1.480(8) . ?
N1 C12 1.481(8) . ?
N2 C5 1.484(8) . ?
N2 C6 1.486(8) . ?
N2 C7 1.481(8) . ?
N3 C9 1.477(8) . ?
N3 C10 1.480(8) . ?
N3 C11 1.490(8) . ?
N4 C13 1.474(8) . ?
N4 C14 1.479(8) . ?
N4 C15 1.485(8) . ?
C1 C2 1.436(10) . ?
C1 C3 1.386(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(10) 3_666 ?
C3 C2 1.362(10) 3_666 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.506(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.495(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Co2 O2 1.937(4) . ?
Co2 N5 2.120(16) . ?
Co2 N6 2.089(18) . ?
Co2 N7 2.137(11) . ?
Co2 N8 2.202(18) . ?
Co2 N5A 2.286(19) . ?
Co2 N6A 2.19(2) . ?
Co2 N7A 2.130(13) . ?
Co2 N8A 2.06(2) . ?
O2 C16 1.284(8) . ?
C16 C17 1.429(9) . ?
C16 C18 1.414(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(9) 3_565 ?
C18 C17 1.359(9) 3_565 ?
C18 H18 0.9500 . ?
N5 C19 1.465(19) . ?
N5 C23 1.53(3) . ?
N5 C27 1.504(19) . ?
N6 C20 1.51(2) . ?
N6 C21 1.509(18) . ?
N6 C22 1.481(18) . ?
N7 C24 1.37(4) . ?
N7 C25 1.60(4) . ?
N7 C26 1.45(4) . ?
N8 C28 1.492(19) . ?
N8 C29 1.51(2) . ?
N8 C30 1.472(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.52(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.51(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.505(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N5A C19A 1.49(2) . ?
N5A C23A 1.45(4) . ?
N5A C27A 1.47(2) . ?
N6A C20A 1.49(3) . ?
N6A C21A 1.46(2) . ?
N6A C22A 1.50(2) . ?
N7A C24A 1.57(5) . ?
N7A C25A 1.39(4) . ?
N7A C26A 1.62(4) . ?
N8A C28A 1.47(3) . ?
N8A C29A 1.47(2) . ?
N8A C30A 1.51(2) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.49(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.52(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.51(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
F102 C102 1.347(7) . ?
F103 C103 1.351(7) . ?
F104 C104 1.347(7) . ?
F105 C105 1.347(7) . ?
F106 C106 1.367(7) . ?
F112 C112 1.352(7) . ?
F113 C113 1.355(7) . ?
F114 C114 1.355(7) . ?
F115 C115 1.357(7) . ?
F116 C116 1.366(7) . ?
F122 C122 1.359(8) . ?
F123 C123 1.338(9) . ?
F124 C124 1.364(9) . ?
F125 C125 1.350(9) . ?
F126 C126 1.357(9) . ?
F92B C92B 1.364(7) . ?
F93B C93B 1.339(7) . ?
F94B C94B 1.357(7) . ?
F95B C95B 1.346(7) . ?
F96B C96B 1.358(7) . ?
C101 C102 1.389(9) . ?
C101 C106 1.400(9) . ?
C101 B3 1.646(10) . ?
C102 C103 1.387(9) . ?
C103 C104 1.359(9) . ?
C104 C105 1.376(9) . ?
C105 C106 1.369(9) . ?
C111 C112 1.392(9) . ?
C111 C116 1.377(9) . ?
C111 B3 1.675(9) . ?
C112 C113 1.376(9) . ?
C113 C114 1.351(9) . ?
C114 C115 1.378(9) . ?
C115 C116 1.376(9) . ?
C121 C122 1.383(10) . ?
C121 C126 1.381(9) . ?
C121 B3 1.642(10) . ?
C122 C123 1.371(10) . ?
C123 C124 1.393(12) . ?
C124 C125 1.347(12) . ?
C125 C126 1.389(11) . ?
C91B C92B 1.386(8) . ?
C91B C96B 1.393(9) . ?
C91B B3 1.649(9) . ?
C92B C93B 1.378(9) . ?
C93B C94B 1.366(9) . ?
C94B C95B 1.360(9) . ?
C95B C96B 1.367(9) . ?
F12B C12B 1.371(7) . ?
F13B C13B 1.354(7) . ?
F14B C14B 1.349(7) . ?
F15B C15B 1.344(7) . ?
F16B C16B 1.357(7) . ?
F22B C22B 1.352(7) . ?
F23B C23B 1.337(7) . ?
F24B C24B 1.347(7) . ?
F25B C25B 1.354(7) . ?
F26B C26B 1.352(7) . ?
F32B C32B 1.353(7) . ?
F33B C33B 1.355(7) . ?
F34B C34B 1.349(7) . ?
F35B C35B 1.350(7) . ?
F36B C36B 1.369(7) . ?
F42B C42B 1.356(7) . ?
F43B C43B 1.347(7) . ?
F44B C44B 1.344(7) . ?
F45B C45B 1.350(7) . ?
F46B C46B 1.352(7) . ?
C11B C12B 1.395(9) . ?
C11B C16B 1.386(9) . ?
C11B B1 1.661(9) . ?
C12B C13B 1.380(9) . ?
C13B C14B 1.363(9) . ?
C14B C15B 1.376(9) . ?
C15B C16B 1.374(9) . ?
C21B C22B 1.379(9) . ?
C21B C26B 1.373(9) . ?
C21B B1 1.660(9) . ?
C22B C23B 1.392(9) . ?
C23B C24B 1.373(10) . ?
C24B C25B 1.363(10) . ?
C25B C26B 1.395(9) . ?
C31B C32B 1.390(8) . ?
C31B C36B 1.371(8) . ?
C31B B1 1.655(9) . ?
C32B C33B 1.386(8) . ?
C33B C34B 1.365(9) . ?
C34B C35B 1.362(9) . ?
C35B C36B 1.376(9) . ?
C41B C42B 1.381(9) . ?
C41B C46B 1.382(9) . ?
C41B B1 1.644(9) . ?
C42B C43B 1.390(9) . ?
C43B C44B 1.366(9) . ?
C44B C45B 1.363(9) . ?
C45B C46B 1.389(9) . ?
F52B C52B 1.367(7) . ?
F53B C53B 1.349(7) . ?
F54B C54B 1.337(7) . ?
F55B C55B 1.356(7) . ?
F56B C56B 1.362(7) . ?
F62B C62B 1.355(7) . ?
F63B C63B 1.360(7) . ?
F64B C64B 1.346(7) . ?
F65B C65B 1.349(7) . ?
F66B C66B 1.352(7) . ?
F72B C72B 1.358(7) . ?
F73B C73B 1.354(7) . ?
F74B C74B 1.356(7) . ?
F75B C75B 1.329(7) . ?
F76B C76B 1.355(7) . ?
F82B C82B 1.353(7) . ?
F83B C83B 1.337(7) . ?
F84B C84B 1.360(7) . ?
F85B C85B 1.350(8) . ?
F86B C86B 1.358(7) . ?
C51B C52B 1.399(8) . ?
C51B C56B 1.394(9) . ?
C51B B2 1.635(9) . ?
C52B C53B 1.363(9) . ?
C53B C54B 1.374(9) . ?
C54B C55B 1.367(9) . ?
C55B C56B 1.360(9) . ?
C61B C62B 1.376(9) . ?
C61B C66B 1.383(9) . ?
C61B B2 1.657(9) . ?
C62B C63B 1.385(9) . ?
C63B C64B 1.356(10) . ?
C64B C65B 1.370(9) . ?
C65B C66B 1.383(9) . ?
C71B C72B 1.389(9) . ?
C71B C76B 1.386(8) . ?
C71B B2 1.658(9) . ?
C72B C73B 1.378(9) . ?
C73B C74B 1.362(10) . ?
C74B C75B 1.386(9) . ?
C75B C76B 1.380(9) . ?
C81B C82B 1.386(9) . ?
C81B C86B 1.380(9) . ?
C81B B2 1.644(9) . ?
C82B C83B 1.403(9) . ?
C83B C84B 1.353(10) . ?
C84B C85B 1.353(10) . ?
C85B C86B 1.393(9) . ?
O1S C2S 1.437(9) . ?
O1S C3S 1.415(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.473(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.488(12) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
O1 Co1 N1 171.4(2) . . ?
O1 Co1 N2 100.2(2) . . ?
O1 Co1 N3 90.6(2) . . ?
O1 Co1 N4 103.37(19) . . ?
N2 Co1 N1 82.0(2) . . ?
N2 Co1 N3 122.19(19) . . ?
N3 Co1 N1 81.2(2) . . ?
N4 Co1 N1 82.89(19) . . ?
N4 Co1 N2 115.7(2) . . ?
N4 Co1 N3 116.4(2) . . ?
C1 O1 Co1 138.1(4) . . ?
C4 N1 Co1 107.9(4) . . ?
C8 N1 Co1 108.2(4) . . ?
C8 N1 C4 111.1(5) . . ?
C8 N1 C12 111.3(5) . . ?
C12 N1 Co1 106.8(4) . . ?
C12 N1 C4 111.4(5) . . ?
C5 N2 Co1 107.1(4) . . ?
C5 N2 C6 108.9(5) . . ?
C6 N2 Co1 111.1(4) . . ?
C7 N2 Co1 111.6(4) . . ?
C7 N2 C5 110.6(5) . . ?
C7 N2 C6 107.5(5) . . ?
C9 N3 Co1 108.1(4) . . ?
C9 N3 C10 109.9(5) . . ?
C9 N3 C11 111.2(5) . . ?
C10 N3 Co1 115.6(4) . . ?
C10 N3 C11 106.3(5) . . ?
C11 N3 Co1 105.6(4) . . ?
C13 N4 Co1 107.1(4) . . ?
C13 N4 C14 108.8(5) . . ?
C13 N4 C15 111.2(5) . . ?
C14 N4 Co1 115.2(4) . . ?
C14 N4 C15 107.4(5) . . ?
C15 N4 Co1 107.3(4) . . ?
O1 C1 C2 118.8(6) . . ?
O1 C1 C3 122.8(7) . . ?
C3 C1 C2 118.4(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(6) 3_666 . ?
C3 C2 H2 119.7 3_666 . ?
C1 C3 H3 119.5 . . ?
C2 C3 C1 121.1(7) 3_666 . ?
C2 C3 H3 119.5 3_666 . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
N1 C4 C5 109.6(6) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N2 C5 C4 110.4(5) . . ?
N2 C5 H5A 109.6 . . ?
N2 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.1(6) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N3 C9 C8 111.3(6) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
N1 C12 C13 110.4(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N4 C13 C12 111.4(5) . . ?
N4 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Co2 N5 174.2(4) . . ?
O2 Co2 N6 102.7(4) . . ?
O2 Co2 N7 94.8(12) . . ?
O2 Co2 N8 95.2(4) . . ?
O2 Co2 N5A 170.3(4) . . ?
O2 Co2 N6A 96.6(5) . . ?
O2 Co2 N7A 93.0(14) . . ?
O2 Co2 N8A 108.3(5) . . ?
N5 Co2 N7 82.3(13) . . ?
N5 Co2 N8 81.7(5) . . ?
N6 Co2 N5 83.1(5) . . ?
N6 Co2 N7 123.6(12) . . ?
N6 Co2 N8 116.0(6) . . ?
N7 Co2 N8 115.2(11) . . ?
N6A Co2 N5A 79.4(7) . . ?
N7A Co2 N5A 80.2(15) . . ?
N7A Co2 N6A 109.2(13) . . ?
N8A Co2 N5A 81.2(6) . . ?
N8A Co2 N6A 121.6(7) . . ?
N8A Co2 N7A 120.8(13) . . ?
C16 O2 Co2 143.6(4) . . ?
O2 C16 C17 120.2(6) . . ?
O2 C16 C18 122.4(6) . . ?
C18 C16 C17 117.3(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(6) 3_565 . ?
C18 C17 H17 119.5 3_565 . ?
C16 C18 H18 119.2 . . ?
C17 C18 C16 121.7(6) 3_565 . ?
C17 C18 H18 119.2 3_565 . ?
C19 N5 Co2 109.1(9) . . ?
C19 N5 C23 111.2(16) . . ?
C19 N5 C27 109.8(13) . . ?
C23 N5 Co2 106.5(15) . . ?
C27 N5 Co2 109.6(9) . . ?
C27 N5 C23 110.6(17) . . ?
C20 N6 Co2 107.4(11) . . ?
C20 N6 C21 110.0(14) . . ?
C21 N6 Co2 109.0(10) . . ?
C22 N6 Co2 114.2(10) . . ?
C22 N6 C20 109.7(14) . . ?
C22 N6 C21 106.5(12) . . ?
C24 N7 Co2 110.8(19) . . ?
C24 N7 C25 110(3) . . ?
C24 N7 C26 119(2) . . ?
C25 N7 Co2 97.5(14) . . ?
C26 N7 Co2 114(2) . . ?
C26 N7 C25 103(2) . . ?
C28 N8 Co2 107.2(10) . . ?
C28 N8 C29 109.6(14) . . ?
C29 N8 Co2 107.0(11) . . ?
C30 N8 Co2 117.4(11) . . ?
C30 N8 C28 108.4(12) . . ?
C30 N8 C29 107.1(13) . . ?
N5 C19 H19A 109.9 . . ?
N5 C19 H19B 109.9 . . ?
N5 C19 C20 109.0(13) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N6 C20 C19 109.3(15) . . ?
N6 C20 H20A 109.8 . . ?
N6 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.7 . . ?
N5 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 N5 110(2) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N7 C24 C23 113.2(19) . . ?
N7 C24 H24A 108.9 . . ?
N7 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.7 . . ?
N5 C27 H27B 109.7 . . ?
N5 C27 C28 109.9(11) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
N8 C28 C27 110.5(12) . . ?
N8 C28 H28A 109.5 . . ?
N8 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19A N5A Co2 108.1(11) . . ?
C23A N5A Co2 108.7(19) . . ?
C23A N5A C19A 114(2) . . ?
C23A N5A C27A 112(2) . . ?
C27A N5A Co2 104.9(11) . . ?
C27A N5A C19A 109.3(14) . . ?
C20A N6A Co2 108.5(14) . . ?
C20A N6A C22A 108.3(19) . . ?
C21A N6A Co2 110.4(12) . . ?
C21A N6A C20A 110.5(17) . . ?
C21A N6A C22A 109.9(17) . . ?
C22A N6A Co2 109.1(13) . . ?
C24A N7A Co2 111(2) . . ?
C24A N7A C26A 98(2) . . ?
C25A N7A Co2 124(2) . . ?
C25A N7A C24A 110(2) . . ?
C25A N7A C26A 105(2) . . ?
C26A N7A Co2 105.8(18) . . ?
C28A N8A Co2 110.7(12) . . ?
C28A N8A C29A 110.1(16) . . ?
C28A N8A C30A 110.4(17) . . ?
C29A N8A Co2 111.8(14) . . ?
C29A N8A C30A 107.8(15) . . ?
C30A N8A Co2 105.8(12) . . ?
N5A C19A H19C 109.3 . . ?
N5A C19A H19D 109.3 . . ?
H19C C19A H19D 107.9 . . ?
C20A C19A N5A 111.8(16) . . ?
C20A C19A H19C 109.3 . . ?
C20A C19A H19D 109.3 . . ?
N6A C20A H20C 109.2 . . ?
N6A C20A H20D 109.2 . . ?
C19A C20A N6A 112(2) . . ?
C19A C20A H20C 109.2 . . ?
C19A C20A H20D 109.2 . . ?
H20C C20A H20D 107.9 . . ?
N6A C21A H21D 109.5 . . ?
N6A C21A H21E 109.5 . . ?
N6A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N6A C22A H22D 109.5 . . ?
N6A C22A H22E 109.5 . . ?
N6A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N5A C23A H23C 109.6 . . ?
N5A C23A H23D 109.6 . . ?
N5A C23A C24A 110(3) . . ?
H23C C23A H23D 108.1 . . ?
C24A C23A H23C 109.6 . . ?
C24A C23A H23D 109.6 . . ?
N7A C24A H24C 109.3 . . ?
N7A C24A H24D 109.3 . . ?
C23A C24A N7A 111(2) . . ?
C23A C24A H24C 109.3 . . ?
C23A C24A H24D 109.3 . . ?
H24C C24A H24D 108.0 . . ?
N7A C25A H25D 109.5 . . ?
N7A C25A H25E 109.5 . . ?
N7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N7A C26A H26D 109.5 . . ?
N7A C26A H26E 109.5 . . ?
N7A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N5A C27A H27C 109.9 . . ?
N5A C27A H27D 109.9 . . ?
N5A C27A C28A 109.1(14) . . ?
H27C C27A H27D 108.3 . . ?
C28A C27A H27C 109.9 . . ?
C28A C27A H27D 109.9 . . ?
N8A C28A C27A 111.9(13) . . ?
N8A C28A H28C 109.2 . . ?
N8A C28A H28D 109.2 . . ?
C27A C28A H28C 109.2 . . ?
C27A C28A H28D 109.2 . . ?
H28C C28A H28D 107.9 . . ?
N8A C29A H29D 109.5 . . ?
N8A C29A H29E 109.5 . . ?
N8A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N8A C30A H30D 109.5 . . ?
N8A C30A H30E 109.5 . . ?
N8A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C102 C101 C106 112.2(6) . . ?
C102 C101 B3 127.9(5) . . ?
C106 C101 B3 119.9(5) . . ?
F102 C102 C101 120.4(6) . . ?
F102 C102 C103 115.7(5) . . ?
C103 C102 C101 123.9(6) . . ?
F103 C103 C102 120.0(6) . . ?
F103 C103 C104 119.5(6) . . ?
C104 C103 C102 120.5(6) . . ?
F104 C104 C103 121.0(6) . . ?
F104 C104 C105 120.1(6) . . ?
C103 C104 C105 118.9(6) . . ?
F105 C105 C104 120.1(6) . . ?
F105 C105 C106 121.0(6) . . ?
C106 C105 C104 118.9(6) . . ?
F106 C106 C101 118.5(6) . . ?
F106 C106 C105 115.9(5) . . ?
C105 C106 C101 125.6(6) . . ?
C112 C111 B3 118.7(5) . . ?
C116 C111 C112 112.9(6) . . ?
C116 C111 B3 128.4(6) . . ?
F112 C112 C111 119.2(5) . . ?
F112 C112 C113 116.5(6) . . ?
C113 C112 C111 124.3(6) . . ?
F113 C113 C112 120.5(6) . . ?
C114 C113 F113 119.6(6) . . ?
C114 C113 C112 120.0(6) . . ?
F114 C114 C115 119.5(6) . . ?
C113 C114 F114 121.7(6) . . ?
C113 C114 C115 118.8(6) . . ?
F115 C115 C114 119.9(6) . . ?
F115 C115 C116 120.6(6) . . ?
C116 C115 C114 119.5(6) . . ?
F116 C116 C111 121.0(6) . . ?
F116 C116 C115 114.5(5) . . ?
C115 C116 C111 124.5(6) . . ?
C122 C121 B3 121.1(6) . . ?
C126 C121 C122 112.7(6) . . ?
C126 C121 B3 126.0(6) . . ?
F122 C122 C121 119.0(6) . . ?
F122 C122 C123 115.1(7) . . ?
C123 C122 C121 125.9(7) . . ?
F123 C123 C122 123.0(7) . . ?
F123 C123 C124 119.8(7) . . ?
C122 C123 C124 117.1(8) . . ?
F124 C124 C123 118.9(9) . . ?
C125 C124 F124 120.4(8) . . ?
C125 C124 C123 120.7(7) . . ?
F125 C125 C126 119.9(9) . . ?
C124 C125 F125 121.3(7) . . ?
C124 C125 C126 118.8(8) . . ?
F126 C126 C121 120.4(6) . . ?
F126 C126 C125 115.0(7) . . ?
C121 C126 C125 124.5(8) . . ?
C92B C91B C96B 111.7(5) . . ?
C92B C91B B3 128.9(5) . . ?
C96B C91B B3 119.1(5) . . ?
F92B C92B C91B 120.4(5) . . ?
F92B C92B C93B 114.7(5) . . ?
C93B C92B C91B 124.9(6) . . ?
F93B C93B C92B 120.1(6) . . ?
F93B C93B C94B 121.0(6) . . ?
C94B C93B C92B 118.9(6) . . ?
F94B C94B C93B 119.8(6) . . ?
F94B C94B C95B 120.2(6) . . ?
C95B C94B C93B 119.9(6) . . ?
F95B C95B C94B 119.8(5) . . ?
F95B C95B C96B 121.6(6) . . ?
C94B C95B C96B 118.6(6) . . ?
F96B C96B C91B 118.6(5) . . ?
F96B C96B C95B 115.6(5) . . ?
C95B C96B C91B 125.8(6) . . ?
C101 B3 C111 102.4(5) . . ?
C101 B3 C91B 114.3(5) . . ?
C121 B3 C101 112.3(5) . . ?
C121 B3 C111 113.3(5) . . ?
C121 B3 C91B 102.5(5) . . ?
C91B B3 C111 112.5(5) . . ?
C12B C11B B1 127.5(6) . . ?
C16B C11B C12B 112.0(6) . . ?
C16B C11B B1 120.2(6) . . ?
F12B C12B C11B 120.6(6) . . ?
F12B C12B C13B 114.7(5) . . ?
C13B C12B C11B 124.8(6) . . ?
F13B C13B C12B 119.9(6) . . ?
F13B C13B C14B 120.5(6) . . ?
C14B C13B C12B 119.6(6) . . ?
F14B C14B C13B 120.3(6) . . ?
F14B C14B C15B 120.7(6) . . ?
C13B C14B C15B 119.1(6) . . ?
F15B C15B C14B 119.6(6) . . ?
F15B C15B C16B 121.4(6) . . ?
C16B C15B C14B 118.9(6) . . ?
F16B C16B C11B 118.5(5) . . ?
F16B C16B C15B 115.8(6) . . ?
C15B C16B C11B 125.7(6) . . ?
C22B C21B B1 127.3(5) . . ?
C26B C21B C22B 113.8(6) . . ?
C26B C21B B1 118.4(6) . . ?
F22B C22B C21B 122.0(6) . . ?
F22B C22B C23B 114.0(6) . . ?
C21B C22B C23B 124.0(6) . . ?
F23B C23B C22B 120.7(6) . . ?
F23B C23B C24B 119.8(6) . . ?
C24B C23B C22B 119.4(6) . . ?
F24B C24B C23B 120.3(7) . . ?
F24B C24B C25B 120.8(6) . . ?
C25B C24B C23B 118.9(6) . . ?
F25B C25B C24B 120.0(6) . . ?
F25B C25B C26B 120.3(6) . . ?
C24B C25B C26B 119.6(6) . . ?
F26B C26B C21B 120.3(6) . . ?
F26B C26B C25B 115.5(6) . . ?
C21B C26B C25B 124.1(6) . . ?
C32B C31B B1 126.7(5) . . ?
C36B C31B C32B 112.8(5) . . ?
C36B C31B B1 120.4(5) . . ?
F32B C32B C31B 121.3(5) . . ?
F32B C32B C33B 115.6(5) . . ?
C33B C32B C31B 123.1(5) . . ?
F33B C33B C32B 119.8(5) . . ?
F33B C33B C34B 119.6(5) . . ?
C34B C33B C32B 120.6(5) . . ?
F34B C34B C33B 119.8(5) . . ?
F34B C34B C35B 121.5(6) . . ?
C35B C34B C33B 118.6(6) . . ?
F35B C35B C34B 120.2(5) . . ?
F35B C35B C36B 121.0(5) . . ?
C34B C35B C36B 118.8(6) . . ?
F36B C36B C31B 118.5(5) . . ?
F36B C36B C35B 115.5(5) . . ?
C31B C36B C35B 126.0(6) . . ?
C42B C41B C46B 113.7(6) . . ?
C42B C41B B1 128.2(6) . . ?
C46B C41B B1 117.8(5) . . ?
F42B C42B C41B 120.7(6) . . ?
F42B C42B C43B 115.8(6) . . ?
C41B C42B C43B 123.5(6) . . ?
F43B C43B C42B 120.3(6) . . ?
F43B C43B C44B 119.8(6) . . ?
C44B C43B C42B 119.9(6) . . ?
F44B C44B C43B 119.7(6) . . ?
F44B C44B C45B 120.9(6) . . ?
C45B C44B C43B 119.4(6) . . ?
F45B C45B C44B 120.1(6) . . ?
F45B C45B C46B 120.9(6) . . ?
C44B C45B C46B 119.0(6) . . ?
F46B C46B C41B 120.0(5) . . ?
F46B C46B C45B 115.5(6) . . ?
C41B C46B C45B 124.5(6) . . ?
C21B B1 C11B 113.3(5) . . ?
C31B B1 C11B 100.5(5) . . ?
C31B B1 C21B 113.1(5) . . ?
C41B B1 C11B 114.2(5) . . ?
C41B B1 C21B 103.0(5) . . ?
C41B B1 C31B 113.2(5) . . ?
C52B C51B B2 119.5(5) . . ?
C56B C51B C52B 111.2(5) . . ?
C56B C51B B2 128.8(5) . . ?
F52B C52B C51B 118.0(5) . . ?
C53B C52B F52B 116.0(5) . . ?
C53B C52B C51B 126.0(6) . . ?
F53B C53B C52B 120.9(6) . . ?
F53B C53B C54B 119.9(6) . . ?
C52B C53B C54B 119.2(6) . . ?
F54B C54B C53B 120.8(6) . . ?
F54B C54B C55B 121.4(6) . . ?
C55B C54B C53B 117.8(6) . . ?
F55B C55B C54B 118.5(6) . . ?
F55B C55B C56B 120.3(6) . . ?
C56B C55B C54B 121.1(6) . . ?
F56B C56B C51B 119.8(6) . . ?
C55B C56B F56B 115.6(5) . . ?
C55B C56B C51B 124.6(6) . . ?
C62B C61B C66B 113.6(6) . . ?
C62B C61B B2 120.4(6) . . ?
C66B C61B B2 125.6(6) . . ?
F62B C62B C61B 120.1(6) . . ?
F62B C62B C63B 115.6(6) . . ?
C61B C62B C63B 124.3(6) . . ?
F63B C63B C62B 120.7(6) . . ?
C64B C63B F63B 119.8(6) . . ?
C64B C63B C62B 119.4(6) . . ?
F64B C64B C63B 121.3(6) . . ?
F64B C64B C65B 119.3(6) . . ?
C63B C64B C65B 119.3(6) . . ?
F65B C65B C64B 120.1(6) . . ?
F65B C65B C66B 120.4(6) . . ?
C64B C65B C66B 119.4(6) . . ?
F66B C66B C61B 121.6(5) . . ?
F66B C66B C65B 114.5(6) . . ?
C65B C66B C61B 123.9(6) . . ?
C72B C71B B2 127.5(6) . . ?
C76B C71B C72B 112.9(6) . . ?
C76B C71B B2 119.2(5) . . ?
F72B C72B C71B 121.2(6) . . ?
F72B C72B C73B 115.1(6) . . ?
C73B C72B C71B 123.7(6) . . ?
F73B C73B C72B 120.7(6) . . ?
F73B C73B C74B 119.0(6) . . ?
C74B C73B C72B 120.3(6) . . ?
F74B C74B C73B 120.6(6) . . ?
F74B C74B C75B 119.8(6) . . ?
C73B C74B C75B 119.6(6) . . ?
F75B C75B C74B 121.2(6) . . ?
F75B C75B C76B 121.3(6) . . ?
C76B C75B C74B 117.4(6) . . ?
F76B C76B C71B 118.9(5) . . ?
F76B C76B C75B 115.1(5) . . ?
C75B C76B C71B 126.0(6) . . ?
C82B C81B B2 126.0(6) . . ?
C86B C81B C82B 112.9(6) . . ?
C86B C81B B2 120.5(6) . . ?
F82B C82B C81B 121.1(6) . . ?
F82B C82B C83B 114.8(6) . . ?
C81B C82B C83B 124.1(6) . . ?
F83B C83B C82B 119.7(6) . . ?
F83B C83B C84B 121.3(6) . . ?
C84B C83B C82B 118.9(6) . . ?
C83B C84B F84B 119.7(6) . . ?
C85B C84B F84B 120.0(6) . . ?
C85B C84B C83B 120.2(6) . . ?
F85B C85B C84B 121.0(6) . . ?
F85B C85B C86B 119.8(6) . . ?
C84B C85B C86B 119.2(6) . . ?
F86B C86B C81B 119.4(6) . . ?
F86B C86B C85B 115.9(6) . . ?
C81B C86B C85B 124.6(6) . . ?
C51B B2 C61B 114.9(5) . . ?
C51B B2 C71B 100.9(5) . . ?
C51B B2 C81B 113.6(5) . . ?
C61B B2 C71B 112.0(5) . . ?
C81B B2 C61B 100.9(5) . . ?
C81B B2 C71B 115.2(5) . . ?
C3S O1S C2S 113.7(6) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 113.3(7) . . ?
O1S C2S H2SA 108.9 . . ?
O1S C2S H2SB 108.9 . . ?
C1S C2S H2SA 108.9 . . ?
C1S C2S H2SB 108.9 . . ?
H2SA C2S H2SB 107.7 . . ?
O1S C3S H3SA 110.0 . . ?
O1S C3S H3SB 110.0 . . ?
O1S C3S C4S 108.4(7) . . ?
H3SA C3S H3SB 108.4 . . ?
C4S C3S H3SA 110.0 . . ?
C4S C3S H3SB 110.0 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-DFB/Et2O'
_exptl_crystal_preparation       'Magnetic properties'
