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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LH2
_database_code_depnum_ccdc_archive 'CCDC 2413653'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas and Thomas Pickl'
;National and Kapodistrian University of Athens, Department of Chemistry
Greece
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-02-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            LH2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H58 O2'
_chemical_formula_sum            'C40 H58 O2'
_chemical_formula_weight         570.86
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.3294(7)
_cell_length_b                   8.3314(4)
_cell_length_c                   11.9719(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.643(3)
_cell_angle_gamma                90
_cell_volume                     1768.84(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.130
_cell_measurement_theta_min      4.987
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0784 before and 0.0595 after correction.
 
For component 2:
 wR2(int) was 0.0867 before and 0.0630 after correction.
 The Ratio of minimum to maximum transmission is 0.87.

Final HKLF 4 output contains 38791 reflections, Rint = 0.0703
 (15795 with I > 3sig(I), Rint = 0.0489)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3195
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.491
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8-Venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'ImS Diamond'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2695
_reflns_number_total             3195
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS Inc, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.6887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6038(14)
 0.3962(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C9(H9), C3(H3)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.62144(7) 0.42686(17) 0.30923(12) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.74889(10) 0.7156(2) 0.49450(16) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.746536 0.809614 0.538393 0.022 Uiso 1 1 calc R U . . .
C8 C 0.55002(10) 0.6050(2) 0.46209(17) 0.0176(4) Uani 1 1 d . . . . .
C10 C 0.52753(10) 0.3940(2) 0.58982(18) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.547264 0.321773 0.651468 0.024 Uiso 1 1 calc R U . . .
C6 C 0.68160(10) 0.6446(2) 0.43317(17) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.68627(10) 0.5031(2) 0.37152(17) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.75576(10) 0.4348(2) 0.36802(16) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.57603(10) 0.4971(2) 0.55245(17) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.628369 0.494064 0.589475 0.023 Uiso 1 1 calc R U . . .
C3 C 0.82047(10) 0.5139(2) 0.42945(16) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.868086 0.470564 0.427649 0.023 Uiso 1 1 calc R U . . .
C4 C 0.81918(10) 0.6536(2) 0.49355(17) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.61204(11) 0.8646(2) 0.51396(18) 0.0216(4) Uani 1 1 d . . . . .
H11A H 0.561741 0.904850 0.513658 0.032 Uiso 1 1 calc R U . . .
H11B H 0.641473 0.950853 0.490717 0.032 Uiso 1 1 calc R U . . .
H11C H 0.637598 0.827953 0.591788 0.032 Uiso 1 1 calc R U . . .
C7 C 0.60466(10) 0.7239(2) 0.42882(17) 0.0172(4) Uani 1 1 d . . . . .
C12 C 0.57341(10) 0.7930(2) 0.30671(18) 0.0232(5) Uani 1 1 d . . . . .
H12A H 0.560079 0.704827 0.251114 0.035 Uiso 1 1 calc R U . . .
H12B H 0.611837 0.860661 0.286306 0.035 Uiso 1 1 calc R U . . .
H12C H 0.528440 0.857530 0.305047 0.035 Uiso 1 1 calc R U . . .
C13 C 0.89358(10) 0.7330(3) 0.55678(18) 0.0214(5) Uani 1 1 d . . . . .
C19 C 0.72457(11) 0.3075(2) 0.17078(18) 0.0230(4) Uani 1 1 d . . . . .
H19A H 0.670810 0.330988 0.159605 0.035 Uiso 1 1 calc R U . . .
H19B H 0.730440 0.210666 0.127408 0.035 Uiso 1 1 calc R U . . .
H19C H 0.749198 0.398170 0.143038 0.035 Uiso 1 1 calc R U . . .
C17 C 0.76096(10) 0.2804(2) 0.29953(17) 0.0202(4) Uani 1 1 d . . . . .
C20 C 0.72265(11) 0.1394(2) 0.34536(19) 0.0249(5) Uani 1 1 d . . . . .
H20A H 0.746523 0.123443 0.427587 0.037 Uiso 1 1 calc R U . . .
H20B H 0.728054 0.041596 0.302642 0.037 Uiso 1 1 calc R U . . .
H20C H 0.669004 0.163255 0.335011 0.037 Uiso 1 1 calc R U . . .
C18 C 0.84324(11) 0.2309(3) 0.3098(2) 0.0272(5) Uani 1 1 d . . . . .
H18A H 0.868928 0.315683 0.277721 0.041 Uiso 1 1 calc R U . . .
H18B H 0.844219 0.130946 0.267026 0.041 Uiso 1 1 calc R U . . .
H18C H 0.868999 0.214342 0.391305 0.041 Uiso 1 1 calc R U . . .
C15 C 0.93597(11) 0.7869(3) 0.4678(2) 0.0284(5) Uani 1 1 d . . . . .
H15A H 0.944591 0.694042 0.422542 0.043 Uiso 1 1 calc R U . . .
H15B H 0.984534 0.833926 0.507941 0.043 Uiso 1 1 calc R U . . .
H15C H 0.905852 0.867078 0.416234 0.043 Uiso 1 1 calc R U . . .
C14 C 0.94259(11) 0.6117(3) 0.6403(2) 0.0291(5) Uani 1 1 d . . . . .
H14A H 0.915810 0.576898 0.697284 0.044 Uiso 1 1 calc R U . . .
H14B H 0.990316 0.662540 0.679906 0.044 Uiso 1 1 calc R U . . .
H14C H 0.952808 0.518411 0.596677 0.044 Uiso 1 1 calc R U . . .
C16 C 0.88187(11) 0.8799(3) 0.6268(2) 0.0299(5) Uani 1 1 d . . . . .
H16A H 0.852901 0.961094 0.574783 0.045 Uiso 1 1 calc R U . . .
H16B H 0.930980 0.924382 0.666964 0.045 Uiso 1 1 calc R U . . .
H16C H 0.854223 0.848257 0.683456 0.045 Uiso 1 1 calc R U . . .
H1 H 0.5831(14) 0.457(3) 0.335(2) 0.041(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.387(2) . ?
O1 H1 0.87(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(2) . ?
C5 C4 1.391(3) . ?
C8 C10 1.400(3) 3_666 ?
C8 C9 1.395(3) . ?
C8 C7 1.531(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(3) . ?
C6 C1 1.405(3) . ?
C6 C7 1.546(2) . ?
C1 C2 1.405(3) . ?
C2 C3 1.393(3) . ?
C2 C17 1.541(3) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 C13 1.532(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C7 1.537(3) . ?
C7 C12 1.541(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.536(3) . ?
C13 C14 1.540(3) . ?
C13 C16 1.529(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.534(3) . ?
C17 C20 1.540(3) . ?
C17 C18 1.538(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C1 O1 H1 109.5(17) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.31(17) . . ?
C10 C8 C7 122.56(17) 3_666 . ?
C9 C8 C10 117.25(18) . 3_666 ?
C9 C8 C7 120.06(16) . . ?
C8 C10 H10 119.5 3_666 . ?
C9 C10 C8 120.92(18) . 3_666 ?
C9 C10 H10 119.5 . . ?
C5 C6 C1 117.95(17) . . ?
C5 C6 C7 120.85(17) . . ?
C1 C6 C7 121.14(16) . . ?
O1 C1 C6 120.59(16) . . ?
O1 C1 C2 117.31(17) . . ?
C6 C1 C2 122.09(16) . . ?
C1 C2 C17 122.14(16) . . ?
C3 C2 C1 116.74(17) . . ?
C3 C2 C17 121.12(17) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.83(17) . . ?
C10 C9 H9 119.1 . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 123.61(17) . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 117.27(17) . . ?
C5 C4 C13 123.11(17) . . ?
C3 C4 C13 119.61(17) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
C8 C7 C6 111.45(16) . . ?
C8 C7 C11 105.95(16) . . ?
C8 C7 C12 112.20(15) . . ?
C11 C7 C6 112.15(15) . . ?
C11 C7 C12 107.06(16) . . ?
C12 C7 C6 107.99(15) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 C15 109.08(17) . . ?
C4 C13 C14 109.73(17) . . ?
C15 C13 C14 109.12(16) . . ?
C16 C13 C4 112.67(16) . . ?
C16 C13 C15 108.16(18) . . ?
C16 C13 C14 108.01(18) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C19 C17 C2 110.02(15) . . ?
C19 C17 C20 110.41(16) . . ?
C19 C17 C18 106.77(17) . . ?
C20 C17 C2 110.64(16) . . ?
C18 C17 C2 111.88(15) . . ?
C18 C17 C20 107.01(16) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.00(17) . . . . ?
O1 C1 C2 C17 -0.8(3) . . . . ?
C5 C6 C1 O1 179.86(17) . . . . ?
C5 C6 C1 C2 -1.5(3) . . . . ?
C5 C6 C7 C8 -128.58(19) . . . . ?
C5 C6 C7 C11 -10.0(3) . . . . ?
C5 C6 C7 C12 107.7(2) . . . . ?
C5 C4 C13 C15 -116.3(2) . . . . ?
C5 C4 C13 C14 124.2(2) . . . . ?
C5 C4 C13 C16 3.8(3) . . . . ?
C8 C10 C9 C8 -0.2(3) 3_666 . . . ?
C10 C8 C9 C10 0.2(3) 3_666 . . . ?
C10 C8 C7 C6 -144.12(18) 3_666 . . . ?
C10 C8 C7 C11 93.6(2) 3_666 . . . ?
C10 C8 C7 C12 -22.9(3) 3_666 . . . ?
C6 C5 C4 C3 -0.9(3) . . . . ?
C6 C5 C4 C13 177.81(19) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C2 C17 -179.44(18) . . . . ?
C1 C6 C7 C8 54.3(2) . . . . ?
C1 C6 C7 C11 172.93(17) . . . . ?
C1 C6 C7 C12 -69.3(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C17 C19 61.6(2) . . . . ?
C1 C2 C17 C20 -60.7(2) . . . . ?
C1 C2 C17 C18 -179.93(18) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C4 C13 -179.13(19) . . . . ?
C9 C8 C7 C6 40.3(2) . . . . ?
C9 C8 C7 C11 -82.0(2) . . . . ?
C9 C8 C7 C12 161.50(18) . . . . ?
C3 C2 C17 C19 -118.19(19) . . . . ?
C3 C2 C17 C20 119.54(19) . . . . ?
C3 C2 C17 C18 0.3(3) . . . . ?
C3 C4 C13 C15 62.4(2) . . . . ?
C3 C4 C13 C14 -57.1(2) . . . . ?
C3 C4 C13 C16 -177.46(19) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C5 C6 C7 -175.37(18) . . . . ?
C7 C8 C9 C10 176.07(18) . . . . ?
C7 C6 C1 O1 -3.0(3) . . . . ?
C7 C6 C1 C2 175.67(18) . . . . ?
C17 C2 C3 C4 -179.60(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6038(14)
2 0.3962(14)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_2CoTHF
_database_code_depnum_ccdc_archive 'CCDC 2413657'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas and Thomas Pickl'
;National and Kapodistrian University of Athens, Department of Chemistry
Greece
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_audit_contact_letter            'Date of submission: [Month] [Year].'
_chemical_name_common            2-Co.THF
_chemical_name_systematic        2-Co.THF
_chemical_formula_moiety         'C44 H64 Co O3'
_chemical_formula_sum            'C44 H64 Co O3'
_chemical_formula_weight         699.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7146(8)
_cell_length_b                   13.4105(10)
_cell_length_c                   14.5881(10)
_cell_angle_alpha                109.675(2)
_cell_angle_beta                 105.668(2)
_cell_angle_gamma                98.353(2)
_cell_volume                     2006.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2615
_cell_measurement_theta_min      2.663
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.013
_exptl_special_details           
;
Diffractometer operator             T. Pickl
scanspeed                           20 s per frame
dx                                  46-54 mm
1434 frames measured in 8 data sets
phi-scans with delta_phi         = 1.0
omega-scans with delta_omega     = 1.0
shutterless mode
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            81229
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 16
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5644
_reflns_number_total             7381
_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 V8.40B'
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.074
_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)+(0.0451P)²+1.6147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C19(H19), C20(H20), C22(H22), C23(H23), C30(H30), C32(H32)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.58678(3) 0.46353(3) 0.26935(2) 0.01876(10) Uani 1 1 d . . . . .
O1 O 0.55677(15) 0.35859(13) 0.32600(12) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.47115(15) 0.50228(13) 0.18036(12) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.66616(16) 0.39382(15) 0.15823(12) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.7512(2) 0.34334(19) 0.42009(18) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.6367(2) 0.2972(2) 0.33754(18) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.8412(2) 0.2857(2) 0.41978(19) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.919681 0.318437 0.472437 0.025 Uiso 1 1 calc R U . . .
C4 C 0.8189(2) 0.1808(2) 0.3439(2) 0.0239(6) Uani 1 1 d . . . . .
C5 C 0.7006(2) 0.1325(2) 0.27505(19) 0.0230(5) Uani 1 1 d . . . . .
H5 H 0.681949 0.058521 0.227736 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6067(2) 0.1854(2) 0.27057(18) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.4751(2) 0.1244(2) 0.19708(19) 0.0227(5) Uani 1 1 d . . . . .
C8 C 0.4579(3) -0.0005(2) 0.1494(2) 0.0321(6) Uani 1 1 d . . . . .
H8A H 0.371309 -0.036882 0.107677 0.048 Uiso 1 1 calc R U . . .
H8B H 0.483140 -0.026774 0.204883 0.048 Uiso 1 1 calc R U . . .
H8C H 0.508335 -0.017217 0.105274 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4402(2) 0.1620(2) 0.10722(19) 0.0273(6) Uani 1 1 d . . . . .
H9A H 0.355763 0.121894 0.061455 0.041 Uiso 1 1 calc R U . . .
H9B H 0.496178 0.147158 0.068001 0.041 Uiso 1 1 calc R U . . .
H9C H 0.446453 0.240794 0.134811 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3847(2) 0.1435(2) 0.2573(2) 0.0267(6) Uani 1 1 d . . . . .
H10A H 0.300665 0.104398 0.209782 0.040 Uiso 1 1 calc R U . . .
H10B H 0.390825 0.222160 0.287840 0.040 Uiso 1 1 calc R U . . .
H10C H 0.405137 0.116075 0.312426 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9237(2) 0.1240(2) 0.3391(2) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.8780(3) 0.0077(2) 0.2557(3) 0.0474(9) Uani 1 1 d . . . . .
H12A H 0.947115 -0.025662 0.255449 0.071 Uiso 1 1 calc R U . . .
H12B H 0.841605 0.010064 0.187872 0.071 Uiso 1 1 calc R U . . .
H12C H 0.816083 -0.036069 0.270337 0.071 Uiso 1 1 calc R U . . .
C13 C 1.0213(3) 0.1910(3) 0.3167(3) 0.0431(8) Uani 1 1 d . . . . .
H13A H 1.088548 0.155612 0.314429 0.065 Uiso 1 1 calc R U . . .
H13B H 1.053089 0.265091 0.371421 0.065 Uiso 1 1 calc R U . . .
H13C H 0.984883 0.195520 0.249766 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9830(3) 0.1168(3) 0.4438(3) 0.0496(9) Uani 1 1 d . . . . .
H14A H 1.049286 0.080341 0.440007 0.074 Uiso 1 1 calc R U . . .
H14B H 0.920953 0.074695 0.459596 0.074 Uiso 1 1 calc R U . . .
H14C H 1.016617 0.190908 0.498397 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7672(2) 0.4502(2) 0.51207(18) 0.0185(5) Uani 1 1 d . . . . .
C16 C 0.8955(2) 0.4928(2) 0.59445(18) 0.0216(5) Uani 1 1 d . . . . .
H16A H 0.897956 0.557475 0.652811 0.032 Uiso 1 1 calc R U . . .
H16B H 0.956187 0.512789 0.564410 0.032 Uiso 1 1 calc R U . . .
H16C H 0.914652 0.435448 0.618880 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6738(2) 0.4220(2) 0.56189(18) 0.0208(5) Uani 1 1 d . . . . .
H17A H 0.681909 0.486607 0.622805 0.031 Uiso 1 1 calc R U . . .
H17B H 0.689324 0.361802 0.582981 0.031 Uiso 1 1 calc R U . . .
H17C H 0.590448 0.399775 0.511646 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7424(2) 0.54029(19) 0.47305(17) 0.0167(5) Uani 1 1 d . . . . .
C19 C 0.7920(2) 0.5548(2) 0.40057(18) 0.0183(5) Uani 1 1 d . . . . .
H19 H 0.853855 0.519525 0.386878 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7533(2) 0.61996(19) 0.34725(18) 0.0182(5) Uani 1 1 d . . . . .
H20 H 0.789234 0.628768 0.298437 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6619(2) 0.67216(19) 0.36554(18) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.6250(2) 0.66879(19) 0.44825(18) 0.0189(5) Uani 1 1 d . . . . .
H22 H 0.571577 0.711730 0.468640 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6641(2) 0.6049(2) 0.50114(18) 0.0191(5) Uani 1 1 d . . . . .
H23 H 0.637498 0.604792 0.557144 0.023 Uiso 1 1 calc R U . . .
C24 C 0.6007(2) 0.7314(2) 0.30050(18) 0.0187(5) Uani 1 1 d . . . . .
C25 C 0.6396(2) 0.7158(2) 0.20522(19) 0.0226(5) Uani 1 1 d . . . . .
H25A H 0.598913 0.755729 0.166754 0.034 Uiso 1 1 calc R U . . .
H25B H 0.615928 0.637598 0.160424 0.034 Uiso 1 1 calc R U . . .
H25C H 0.728850 0.744192 0.227676 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6465(2) 0.8547(2) 0.3711(2) 0.0232(5) Uani 1 1 d . . . . .
H26A H 0.613203 0.897073 0.332134 0.035 Uiso 1 1 calc R U . . .
H26B H 0.736384 0.877134 0.395210 0.035 Uiso 1 1 calc R U . . .
H26C H 0.618896 0.868245 0.430913 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4602(2) 0.6872(2) 0.26499(17) 0.0179(5) Uani 1 1 d . . . . .
C28 C 0.4034(2) 0.57350(19) 0.20533(17) 0.0174(5) Uani 1 1 d . . . . .
C29 C 0.2736(2) 0.53555(19) 0.16957(17) 0.0173(5) Uani 1 1 d . . . . .
C30 C 0.2066(2) 0.6116(2) 0.19716(18) 0.0195(5) Uani 1 1 d . . . . .
H30 H 0.119629 0.586088 0.173562 0.023 Uiso 1 1 calc R U . . .
C31 C 0.2600(2) 0.7226(2) 0.25727(18) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.3870(2) 0.7580(2) 0.28895(18) 0.0199(5) Uani 1 1 d . . . . .
H32 H 0.425497 0.833844 0.328702 0.024 Uiso 1 1 calc R U . . .
C33 C 0.1843(2) 0.8049(2) 0.2864(2) 0.0236(6) Uani 1 1 d . . . . .
C37 C 0.2079(2) 0.4140(2) 0.10324(18) 0.0207(5) Uani 1 1 d . . . . .
C38 C 0.2424(2) 0.3740(2) 0.00443(19) 0.0264(6) Uani 1 1 d . . . . .
H38A H 0.201590 0.295843 -0.035892 0.040 Uiso 1 1 calc R U . . .
H38B H 0.331554 0.385063 0.023912 0.040 Uiso 1 1 calc R U . . .
H38C H 0.215863 0.415723 -0.037423 0.040 Uiso 1 1 calc R U . . .
C39 C 0.2403(2) 0.3435(2) 0.1657(2) 0.0247(6) Uani 1 1 d . . . . .
H39A H 0.205741 0.265727 0.120025 0.037 Uiso 1 1 calc R U . . .
H39B H 0.205992 0.361267 0.221785 0.037 Uiso 1 1 calc R U . . .
H39C H 0.329741 0.358740 0.195250 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0678(2) 0.3923(2) 0.0671(2) 0.0281(6) Uani 1 1 d . . . . .
H40A H 0.030240 0.314095 0.024076 0.042 Uiso 1 1 calc R U . . .
H40B H 0.042147 0.435481 0.026633 0.042 Uiso 1 1 calc R U . . .
H40C H 0.041256 0.413341 0.127631 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7753(2) 0.3539(2) 0.17529(19) 0.0246(6) Uani 1 1 d . . . . .
H41A H 0.782905 0.323389 0.229075 0.029 Uiso 1 1 calc R U . . .
H41B H 0.849935 0.413598 0.197271 0.029 Uiso 1 1 calc R U . . .
C42 C 0.7575(2) 0.2656(2) 0.07177(19) 0.0248(6) Uani 1 1 d . . . . .
H42A H 0.705338 0.194881 0.061344 0.030 Uiso 1 1 calc R U . . .
H42B H 0.837054 0.255122 0.064646 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6935(3) 0.3127(2) -0.0031(2) 0.0315(6) Uani 1 1 d . . . . .
H43A H 0.753712 0.365997 -0.011399 0.038 Uiso 1 1 calc R U . . .
H43B H 0.645342 0.253848 -0.071930 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6100(3) 0.3689(2) 0.04805(18) 0.0262(6) Uani 1 1 d . . . . .
H44A H 0.605105 0.436934 0.036349 0.031 Uiso 1 1 calc R U . . .
H44B H 0.526149 0.319669 0.020052 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0524(2) 0.7495(2) 0.2689(2) 0.0308(6) Uani 1 1 d . . . . .
H34A H 0.009357 0.805648 0.291108 0.046 Uiso 1 1 calc R U . . .
H34B H 0.052939 0.703992 0.309233 0.046 Uiso 1 1 calc R U . . .
H34C H 0.010371 0.703417 0.195136 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1812(3) 0.8713(3) 0.2187(3) 0.0486(9) Uani 1 1 d . . . . .
H35A H 0.135654 0.926265 0.237575 0.073 Uiso 1 1 calc R U . . .
H35B H 0.140527 0.821895 0.145658 0.073 Uiso 1 1 calc R U . . .
H35C H 0.265257 0.908072 0.229674 0.073 Uiso 1 1 calc R U . . .
C36 C 0.2428(3) 0.8823(3) 0.4007(3) 0.0551(10) Uani 1 1 d . . . . .
H36A H 0.193743 0.934513 0.417886 0.083 Uiso 1 1 calc R U . . .
H36B H 0.326329 0.922325 0.413706 0.083 Uiso 1 1 calc R U . . .
H36C H 0.245810 0.839563 0.443774 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O1 1.8931(17) . ?
Co2 O2 1.8705(16) . ?
Co2 O3 2.1006(17) . ?
Co2 C19 2.454(2) . ?
Co2 C20 2.346(2) . ?
O1 C1 1.348(3) . ?
O2 C28 1.348(3) . ?
O3 C41 1.449(3) . ?
O3 C44 1.460(3) . ?
C2 C1 1.420(3) . ?
C2 C3 1.395(3) . ?
C2 C15 1.543(3) . ?
C1 C6 1.415(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C4 C5 1.378(4) . ?
C4 C11 1.541(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 C7 1.532(3) . ?
C7 C8 1.539(4) . ?
C7 C9 1.534(4) . ?
C7 C10 1.545(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.526(4) . ?
C11 C13 1.524(4) . ?
C11 C14 1.539(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.530(3) . ?
C15 C17 1.538(3) . ?
C15 C18 1.531(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.390(3) . ?
C18 C23 1.398(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(3) . ?
C21 C22 1.399(3) . ?
C21 C24 1.534(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.536(3) . ?
C24 C26 1.543(3) . ?
C24 C27 1.541(3) . ?
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 C28 1.423(3) . ?
C27 C32 1.391(3) . ?
C28 C29 1.418(3) . ?
C29 C30 1.394(3) . ?
C29 C37 1.535(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 C32 1.389(3) . ?
C31 C33 1.535(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.526(4) . ?
C33 C35 1.533(4) . ?
C33 C36 1.529(4) . ?
C37 C38 1.545(3) . ?
C37 C39 1.538(3) . ?
C37 C40 1.532(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.510(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 Co2 O3 105.73(7) . . ?
O1 Co2 C19 92.71(8) . . ?
O1 Co2 C20 125.28(8) . . ?
O2 Co2 O1 127.57(7) . . ?
O2 Co2 O3 94.19(7) . . ?
O2 Co2 C19 136.01(8) . . ?
O2 Co2 C20 102.43(8) . . ?
O3 Co2 C19 90.09(7) . . ?
O3 Co2 C20 89.27(8) . . ?
C20 Co2 C19 33.79(8) . . ?
C1 O1 Co2 118.92(14) . . ?
C28 O2 Co2 128.08(14) . . ?
C41 O3 Co2 126.61(14) . . ?
C41 O3 C44 109.73(18) . . ?
C44 O3 Co2 123.41(15) . . ?
C1 C2 C15 118.7(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 C15 122.1(2) . . ?
O1 C1 C2 120.1(2) . . ?
O1 C1 C6 120.9(2) . . ?
C6 C1 C2 119.0(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C11 120.5(2) . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C11 122.5(2) . . ?
C4 C5 H5 118.0 . . ?
C4 C5 C6 124.0(2) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C7 121.1(2) . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C7 121.3(2) . . ?
C6 C7 C8 112.0(2) . . ?
C6 C7 C9 111.0(2) . . ?
C6 C7 C10 109.9(2) . . ?
C8 C7 C10 106.4(2) . . ?
C9 C7 C8 107.3(2) . . ?
C9 C7 C10 110.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 112.0(2) . . ?
C12 C11 C14 107.8(3) . . ?
C13 C11 C4 109.3(2) . . ?
C13 C11 C12 109.1(3) . . ?
C13 C11 C14 108.6(3) . . ?
C14 C11 C4 110.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C2 113.5(2) . . ?
C16 C15 C17 108.37(19) . . ?
C16 C15 C18 108.0(2) . . ?
C17 C15 C2 105.80(19) . . ?
C18 C15 C2 109.89(18) . . ?
C18 C15 C17 111.27(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 119.5(2) . . ?
C19 C18 C23 117.3(2) . . ?
C23 C18 C15 123.1(2) . . ?
Co2 C19 H19 114.3 . . ?
C18 C19 Co2 87.70(14) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.7(2) . . ?
C20 C19 Co2 68.87(13) . . ?
C20 C19 H19 119.1 . . ?
Co2 C20 H20 111.1 . . ?
C19 C20 Co2 77.35(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 Co2 82.00(14) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 117.1(2) . . ?
C20 C21 C24 124.0(2) . . ?
C22 C21 C24 119.0(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C21 C24 C25 112.5(2) . . ?
C21 C24 C26 105.98(19) . . ?
C21 C24 C27 108.66(19) . . ?
C25 C24 C26 107.3(2) . . ?
C25 C24 C27 109.36(19) . . ?
C27 C24 C26 113.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 120.4(2) . . ?
C32 C27 C24 120.6(2) . . ?
C32 C27 C28 119.0(2) . . ?
O2 C28 C27 120.8(2) . . ?
O2 C28 C29 119.8(2) . . ?
C29 C28 C27 119.3(2) . . ?
C28 C29 C37 121.2(2) . . ?
C30 C29 C28 118.2(2) . . ?
C30 C29 C37 120.5(2) . . ?
C29 C30 H30 118.2 . . ?
C31 C30 C29 123.6(2) . . ?
C31 C30 H30 118.2 . . ?
C30 C31 C33 122.7(2) . . ?
C32 C31 C30 117.0(2) . . ?
C32 C31 C33 120.3(2) . . ?
C27 C32 H32 118.6 . . ?
C31 C32 C27 122.8(2) . . ?
C31 C32 H32 118.6 . . ?
C34 C33 C31 112.8(2) . . ?
C34 C33 C35 108.5(2) . . ?
C34 C33 C36 107.4(2) . . ?
C35 C33 C31 107.9(2) . . ?
C36 C33 C31 110.5(2) . . ?
C36 C33 C35 109.6(3) . . ?
C29 C37 C38 110.6(2) . . ?
C29 C37 C39 110.62(19) . . ?
C39 C37 C38 110.1(2) . . ?
C40 C37 C29 112.6(2) . . ?
C40 C37 C38 106.6(2) . . ?
C40 C37 C39 106.2(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 110.8 . . ?
O3 C41 H41B 110.8 . . ?
O3 C41 C42 104.7(2) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C41 C42 C43 101.7(2) . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
C42 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C44 C43 C42 103.6(2) . . ?
C44 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
O3 C44 C43 105.2(2) . . ?
O3 C44 H44A 110.7 . . ?
O3 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O1 C1 C2 76.4(2) . . . . ?
Co2 O1 C1 C6 -105.9(2) . . . . ?
Co2 O2 C28 C27 64.9(3) . . . . ?
Co2 O2 C28 C29 -116.8(2) . . . . ?
Co2 O3 C41 C42 152.15(16) . . . . ?
Co2 O3 C44 C43 -176.02(16) . . . . ?
Co2 C19 C20 C21 72.8(2) . . . . ?
Co2 C20 C21 C22 79.0(2) . . . . ?
Co2 C20 C21 C24 -100.7(2) . . . . ?
O1 Co2 O2 C28 82.7(2) . . . . ?
O1 C1 C6 C5 168.9(2) . . . . ?
O1 C1 C6 C7 -12.1(3) . . . . ?
O2 Co2 O1 C1 143.39(15) . . . . ?
O2 C28 C29 C30 179.9(2) . . . . ?
O2 C28 C29 C37 0.5(3) . . . . ?
O3 Co2 O1 C1 35.19(17) . . . . ?
O3 Co2 O2 C28 -163.72(19) . . . . ?
O3 C41 C42 C43 36.4(3) . . . . ?
C2 C1 C6 C5 -13.4(3) . . . . ?
C2 C1 C6 C7 165.6(2) . . . . ?
C2 C3 C4 C5 -6.0(4) . . . . ?
C2 C3 C4 C11 173.8(2) . . . . ?
C2 C15 C18 C19 -44.6(3) . . . . ?
C2 C15 C18 C23 130.7(2) . . . . ?
C1 C2 C3 C4 -4.1(4) . . . . ?
C1 C2 C15 C16 -178.6(2) . . . . ?
C1 C2 C15 C17 62.7(3) . . . . ?
C1 C2 C15 C18 -57.5(3) . . . . ?
C1 C6 C7 C8 -167.7(2) . . . . ?
C1 C6 C7 C9 72.4(3) . . . . ?
C1 C6 C7 C10 -49.6(3) . . . . ?
C3 C2 C1 O1 -168.4(2) . . . . ?
C3 C2 C1 C6 13.9(3) . . . . ?
C3 C2 C15 C16 7.2(3) . . . . ?
C3 C2 C15 C17 -111.5(2) . . . . ?
C3 C2 C15 C18 128.3(2) . . . . ?
C3 C4 C5 C6 6.4(4) . . . . ?
C3 C4 C11 C12 176.1(3) . . . . ?
C3 C4 C11 C13 -62.9(3) . . . . ?
C3 C4 C11 C14 56.3(3) . . . . ?
C4 C5 C6 C1 3.3(4) . . . . ?
C4 C5 C6 C7 -175.8(2) . . . . ?
C5 C4 C11 C12 -4.1(4) . . . . ?
C5 C4 C11 C13 116.9(3) . . . . ?
C5 C4 C11 C14 -123.9(3) . . . . ?
C5 C6 C7 C8 11.3(3) . . . . ?
C5 C6 C7 C9 -108.6(3) . . . . ?
C5 C6 C7 C10 129.4(2) . . . . ?
C11 C4 C5 C6 -173.3(2) . . . . ?
C15 C2 C1 O1 17.2(3) . . . . ?
C15 C2 C1 C6 -160.4(2) . . . . ?
C15 C2 C3 C4 170.1(2) . . . . ?
C15 C18 C19 Co2 103.81(19) . . . . ?
C15 C18 C19 C20 167.1(2) . . . . ?
C15 C18 C23 C22 -166.7(2) . . . . ?
C16 C15 C18 C19 79.8(3) . . . . ?
C16 C15 C18 C23 -105.0(3) . . . . ?
C17 C15 C18 C19 -161.4(2) . . . . ?
C17 C15 C18 C23 13.8(3) . . . . ?
C18 C19 C20 Co2 -73.2(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 Co2 O1 C1 -55.67(17) . . . . ?
C19 Co2 O2 C28 -69.2(2) . . . . ?
C19 C18 C23 C22 8.7(3) . . . . ?
C19 C20 C21 C22 8.8(3) . . . . ?
C19 C20 C21 C24 -170.9(2) . . . . ?
C20 Co2 O1 C1 -65.35(19) . . . . ?
C20 Co2 O2 C28 -73.55(19) . . . . ?
C20 C21 C22 C23 -8.5(3) . . . . ?
C20 C21 C24 C25 6.7(3) . . . . ?
C20 C21 C24 C26 -110.3(2) . . . . ?
C20 C21 C24 C27 128.0(2) . . . . ?
C21 C22 C23 C18 -0.3(4) . . . . ?
C21 C24 C27 C28 -58.3(3) . . . . ?
C21 C24 C27 C32 123.0(2) . . . . ?
C22 C21 C24 C25 -173.0(2) . . . . ?
C22 C21 C24 C26 70.0(3) . . . . ?
C22 C21 C24 C27 -51.7(3) . . . . ?
C23 C18 C19 Co2 -71.7(2) . . . . ?
C23 C18 C19 C20 -8.4(3) . . . . ?
C24 C21 C22 C23 171.2(2) . . . . ?
C24 C27 C28 O2 1.1(3) . . . . ?
C24 C27 C28 C29 -177.1(2) . . . . ?
C24 C27 C32 C31 178.9(2) . . . . ?
C25 C24 C27 C28 64.9(3) . . . . ?
C25 C24 C27 C32 -113.8(2) . . . . ?
C26 C24 C27 C28 -175.6(2) . . . . ?
C26 C24 C27 C32 5.6(3) . . . . ?
C27 C28 C29 C30 -1.8(3) . . . . ?
C27 C28 C29 C37 178.8(2) . . . . ?
C28 C27 C32 C31 0.1(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C28 C29 C37 C38 -57.0(3) . . . . ?
C28 C29 C37 C39 65.2(3) . . . . ?
C28 C29 C37 C40 -176.2(2) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C29 C30 C31 C33 179.8(2) . . . . ?
C30 C29 C37 C38 123.6(2) . . . . ?
C30 C29 C37 C39 -114.2(2) . . . . ?
C30 C29 C37 C40 4.5(3) . . . . ?
C30 C31 C32 C27 -1.5(3) . . . . ?
C30 C31 C33 C34 15.7(3) . . . . ?
C30 C31 C33 C35 -104.1(3) . . . . ?
C30 C31 C33 C36 136.0(3) . . . . ?
C32 C27 C28 O2 179.9(2) . . . . ?
C32 C27 C28 C29 1.6(3) . . . . ?
C32 C31 C33 C34 -165.8(2) . . . . ?
C32 C31 C33 C35 74.3(3) . . . . ?
C32 C31 C33 C36 -45.5(3) . . . . ?
C33 C31 C32 C27 179.9(2) . . . . ?
C37 C29 C30 C31 179.7(2) . . . . ?
C41 O3 C44 C43 -1.4(3) . . . . ?
C41 C42 C43 C44 -36.9(3) . . . . ?
C42 C43 C44 O3 24.2(3) . . . . ?
C44 O3 C41 C42 -22.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane with a few drops of THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2Co
_database_code_depnum_ccdc_archive 'CCDC 2413658'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas and Thomas Pickl'
;National and Kapodistrian University of Athens, Department of Chemistry
Greece
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            2-Co
_chemical_name_systematic        2-Co
_chemical_formula_moiety         '2(C40 H56 Co O2), C7 H8'
_chemical_formula_sum            'C87 H120 Co2 O4'
_chemical_formula_weight         1347.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.2316(15)
_cell_length_b                   10.9254(4)
_cell_length_c                   19.6425(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.610(2)
_cell_angle_gamma                90
_cell_volume                     7627.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      77.400
_cell_measurement_theta_min      2.486
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1106 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.8036.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.668
_diffrn_reflns_theta_min         2.486
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8-Venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7518
_reflns_number_total             8070
_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 V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8070
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+8.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C39 \\sim C37-C39A
 with sigma of 0.02
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
 C37-C40 \\sim C37-C40A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Fixed Sof: H45A(0.5) H45B(0.5) H45C(0.5)
5.a Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C1(H1), C3(H3), C4(H4), C34(H34), C6(H6), C36(H36),
 C41(H41), C42(H42), C43(H43)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C11(H11A,H11B,H11C), C28(H28A,
 H28B,H28C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C),
 C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C),
  C45(H45A,H45B,H45C), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36539(2) 0.35869(3) 0.62152(2) 0.02803(12) Uani 1 1 d . . . . .
O2 O 0.36275(4) 0.18807(13) 0.60876(8) 0.0282(3) Uani 1 1 d . . . . .
O1 O 0.36296(4) 0.46598(13) 0.54559(8) 0.0301(3) Uani 1 1 d . . . . .
C16 C 0.28012(6) -0.00070(17) 0.58498(10) 0.0252(4) Uani 1 1 d . . . . .
H16 H 0.259595 -0.036712 0.546624 0.030 Uiso 1 1 calc R U . . .
C15 C 0.28266(5) -0.01909(17) 0.65653(10) 0.0249(4) Uani 1 1 d . . . . .
C13 C 0.34012(5) 0.10366(18) 0.69741(10) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.31314(6) 0.03459(18) 0.71193(10) 0.0265(4) Uani 1 1 d . . . . .
H14 H 0.315517 0.023453 0.761404 0.032 Uiso 1 1 calc R U . . .
C19 C 0.30117(6) 0.08687(19) 0.48542(10) 0.0289(4) Uani 1 1 d . . . . .
C18 C 0.33685(6) 0.12087(17) 0.62357(11) 0.0247(4) Uani 1 1 d . . . . .
C23 C 0.25260(6) -0.08729(18) 0.67604(11) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.36760(6) 0.54375(18) 0.68471(10) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.37273(5) 0.30072(18) 0.74163(10) 0.0261(4) Uani 1 1 d . . . . .
C17 C 0.30609(5) 0.06792(17) 0.56623(10) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.37273(6) 0.16435(19) 0.75956(11) 0.0283(4) Uani 1 1 d . . . . .
C8 C 0.36537(6) 0.66396(19) 0.64384(11) 0.0286(4) Uani 1 1 d . . . . .
C32 C 0.38823(6) 0.55547(19) 0.55168(11) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.40247(6) 0.48489(19) 0.71779(11) 0.0288(4) Uani 1 1 d . . . . .
H1 H 0.424824 0.527235 0.721623 0.035 Uiso 1 1 calc R U . . .
C33 C 0.39113(6) 0.65597(18) 0.59950(12) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.33545(5) 0.48181(19) 0.68585(10) 0.0264(4) Uani 1 1 d . . . . .
H3 H 0.311662 0.521359 0.667357 0.032 Uiso 1 1 calc R U . . .
C31 C 0.41121(6) 0.5515(2) 0.50942(11) 0.0322(4) Uani 1 1 d . . . . .
C4 C 0.33809(6) 0.36319(18) 0.71378(11) 0.0263(4) Uani 1 1 d . . . . .
H4 H 0.316005 0.323664 0.714009 0.032 Uiso 1 1 calc R U . . .
C34 C 0.41641(6) 0.7497(2) 0.60346(13) 0.0349(5) Uani 1 1 d . . . . .
H34 H 0.418147 0.816900 0.635253 0.042 Uiso 1 1 calc R U . . .
C27 C 0.40773(6) 0.4471(2) 0.45475(12) 0.0363(5) Uani 1 1 d . . . . .
C6 C 0.40518(6) 0.36552(19) 0.74525(11) 0.0289(4) Uani 1 1 d . . . . .
H6 H 0.429168 0.327900 0.766550 0.035 Uiso 1 1 calc R U . . .
C20 C 0.29651(7) 0.2240(2) 0.46495(12) 0.0341(4) Uani 1 1 d . . . . .
H20A H 0.276458 0.259012 0.478733 0.051 Uiso 1 1 calc R U . . .
H20B H 0.289961 0.233016 0.412047 0.051 Uiso 1 1 calc R U . . .
H20C H 0.320171 0.267033 0.491073 0.051 Uiso 1 1 calc R U . . .
C10 C 0.32517(6) 0.6919(2) 0.59041(12) 0.0335(4) Uani 1 1 d . . . . .
H10A H 0.315876 0.623271 0.556390 0.050 Uiso 1 1 calc R U . . .
H10B H 0.325357 0.766462 0.562799 0.050 Uiso 1 1 calc R U . . .
H10C H 0.308679 0.703820 0.618021 0.050 Uiso 1 1 calc R U . . .
C25 C 0.23325(6) 0.0047(2) 0.71016(12) 0.0323(4) Uani 1 1 d . . . . .
H25A H 0.252001 0.040546 0.754254 0.048 Uiso 1 1 calc R U . . .
H25B H 0.213992 -0.037666 0.723190 0.048 Uiso 1 1 calc R U . . .
H25C H 0.221444 0.069651 0.674746 0.048 Uiso 1 1 calc R U . . .
C35 C 0.43926(7) 0.7482(2) 0.56227(14) 0.0391(5) Uani 1 1 d . . . . .
C12 C 0.40975(6) 0.1011(2) 0.76684(13) 0.0360(5) Uani 1 1 d . . . . .
H12A H 0.408311 0.014135 0.777720 0.054 Uiso 1 1 calc R U . . .
H12B H 0.430569 0.139313 0.806630 0.054 Uiso 1 1 calc R U . . .
H12C H 0.414017 0.109496 0.720835 0.054 Uiso 1 1 calc R U . . .
C21 C 0.33516(7) 0.0349(2) 0.47113(13) 0.0398(5) Uani 1 1 d . . . . .
H21A H 0.358179 0.075223 0.503515 0.060 Uiso 1 1 calc R U . . .
H21B H 0.332010 0.049741 0.419992 0.060 Uiso 1 1 calc R U . . .
H21C H 0.336996 -0.053313 0.480757 0.060 Uiso 1 1 calc R U . . .
C24 C 0.27065(7) -0.1883(2) 0.73234(13) 0.0373(5) Uani 1 1 d . . . . .
H24A H 0.282277 -0.249343 0.710786 0.056 Uiso 1 1 calc R U . . .
H24B H 0.251293 -0.227657 0.746445 0.056 Uiso 1 1 calc R U . . .
H24C H 0.289905 -0.152378 0.775740 0.056 Uiso 1 1 calc R U . . .
C11 C 0.36814(7) 0.1579(2) 0.83448(12) 0.0367(5) Uani 1 1 d . . . . .
H11A H 0.343590 0.191526 0.829764 0.055 Uiso 1 1 calc R U . . .
H11B H 0.388131 0.205677 0.870605 0.055 Uiso 1 1 calc R U . . .
H11C H 0.369796 0.072472 0.850553 0.055 Uiso 1 1 calc R U . . .
C36 C 0.43617(7) 0.6491(2) 0.51650(14) 0.0382(5) Uani 1 1 d . . . . .
H36 H 0.451757 0.647044 0.488411 0.046 Uiso 1 1 calc R U . . .
C28 C 0.41555(8) 0.3207(2) 0.49230(13) 0.0422(5) Uani 1 1 d . . . . .
H28A H 0.440999 0.319718 0.529739 0.063 Uiso 1 1 calc R U . . .
H28B H 0.413428 0.257307 0.455719 0.063 Uiso 1 1 calc R U . . .
H28C H 0.397201 0.304891 0.515327 0.063 Uiso 1 1 calc R U . . .
C22 C 0.26573(8) 0.0225(3) 0.43331(12) 0.0444(6) Uani 1 1 d . . . . .
H22A H 0.267529 -0.065482 0.443744 0.067 Uiso 1 1 calc R U . . .
H22B H 0.263533 0.035999 0.382574 0.067 Uiso 1 1 calc R U . . .
H22C H 0.243514 0.055900 0.440357 0.067 Uiso 1 1 calc R U . . .
C29 C 0.36800(7) 0.4485(3) 0.39570(12) 0.0432(5) Uani 1 1 d . . . . .
H29A H 0.349443 0.436701 0.418697 0.065 Uiso 1 1 calc R U . . .
H29B H 0.365655 0.382396 0.360570 0.065 Uiso 1 1 calc R U . . .
H29C H 0.363544 0.527356 0.370118 0.065 Uiso 1 1 calc R U . . .
C26 C 0.22234(7) -0.1440(2) 0.60921(13) 0.0374(5) Uani 1 1 d . . . . .
H26A H 0.208840 -0.079049 0.575308 0.056 Uiso 1 1 calc R U . . .
H26B H 0.204615 -0.190233 0.624767 0.056 Uiso 1 1 calc R U . . .
H26C H 0.234137 -0.199177 0.584618 0.056 Uiso 1 1 calc R U . . .
C9 C 0.37689(7) 0.7650(2) 0.70265(13) 0.0385(5) Uani 1 1 d . . . . .
H9A H 0.361045 0.759982 0.732032 0.058 Uiso 1 1 calc R U . . .
H9B H 0.373629 0.845325 0.678875 0.058 Uiso 1 1 calc R U . . .
H9C H 0.403312 0.754071 0.734453 0.058 Uiso 1 1 calc R U . . .
C30 C 0.43602(8) 0.4616(3) 0.41595(14) 0.0496(6) Uani 1 1 d . . . . .
H30A H 0.431858 0.540285 0.390275 0.074 Uiso 1 1 calc R U . . .
H30B H 0.432442 0.394947 0.380606 0.074 Uiso 1 1 calc R U . . .
H30C H 0.461727 0.458620 0.452345 0.074 Uiso 1 1 calc R U . . .
C37 C 0.46585(8) 0.8567(2) 0.56798(19) 0.0502(7) Uani 1 1 d D . . . .
C44 C 0.500000 0.4580(5) 0.750000 0.0678(13) Uani 1 2 d S T P . .
C39 C 0.44218(10) 0.9715(3) 0.5408(2) 0.0486(9) Uani 0.839(6) 1 d D . P A 1
H39A H 0.424920 0.959157 0.490143 0.073 Uiso 0.839(6) 1 calc R U P A 1
H39B H 0.458717 1.041140 0.542974 0.073 Uiso 0.839(6) 1 calc R U P A 1
H39C H 0.427680 0.988072 0.571835 0.073 Uiso 0.839(6) 1 calc R U P A 1
C41 C 0.500000 0.2007(4) 0.750000 0.0582(10) Uani 1 2 d S T P . .
H41 H 0.500002 0.113746 0.750000 0.070 Uiso 1 2 calc R U P . .
C42 C 0.48634(9) 0.2673(3) 0.6864(2) 0.0656(8) Uani 1 1 d . . . . .
H42 H 0.476266 0.224258 0.641293 0.079 Uiso 1 1 calc R U . . .
C43 C 0.48646(9) 0.3927(4) 0.68449(18) 0.0630(8) Uani 1 1 d . . . . .
H43 H 0.477410 0.434719 0.638952 0.076 Uiso 1 1 calc R U . . .
C40 C 0.48984(12) 0.8356(3) 0.5214(3) 0.0724(14) Uani 0.839(6) 1 d D U P A 1
H40A H 0.505179 0.761821 0.538532 0.109 Uiso 0.839(6) 1 calc R U P A 1
H40B H 0.473370 0.825049 0.470037 0.109 Uiso 0.839(6) 1 calc R U P A 1
H40C H 0.506327 0.906249 0.525933 0.109 Uiso 0.839(6) 1 calc R U P A 1
C38 C 0.49261(12) 0.8742(5) 0.6470(3) 0.0822(18) Uani 0.839(6) 1 d D . P A 1
H38A H 0.478032 0.884630 0.678539 0.123 Uiso 0.839(6) 1 calc R U P A 1
H38B H 0.508112 0.947115 0.650430 0.123 Uiso 0.839(6) 1 calc R U P A 1
H38C H 0.508889 0.802251 0.662967 0.123 Uiso 0.839(6) 1 calc R U P A 1
C45 C 0.500000 0.5890(6) 0.750000 0.110(3) Uani 1 2 d S T P . .
H45A H 0.522808 0.618931 0.743783 0.164 Uiso 0.5 1 calc R U P B -1
H45B H 0.499396 0.618931 0.796593 0.164 Uiso 0.5 1 calc R U P B -1
H45C H 0.477796 0.618931 0.709624 0.164 Uiso 0.5 1 calc R U P B -1
C40A C 0.5065(5) 0.824(3) 0.5948(17) 0.090(8) Uani 0.161(6) 1 d D U P A 2
H40D H 0.512918 0.775170 0.639594 0.135 Uiso 0.161(6) 1 calc R U P A 2
H40E H 0.511624 0.776539 0.557230 0.135 Uiso 0.161(6) 1 calc R U P A 2
H40F H 0.521625 0.899003 0.605271 0.135 Uiso 0.161(6) 1 calc R U P A 2
C38A C 0.4633(9) 0.957(2) 0.6223(15) 0.092(8) Uani 0.161(6) 1 d D U P A 2
H38D H 0.437683 0.989581 0.605449 0.138 Uiso 0.161(6) 1 calc R U P A 2
H38E H 0.481054 1.022706 0.624752 0.138 Uiso 0.161(6) 1 calc R U P A 2
H38F H 0.469587 0.920468 0.671063 0.138 Uiso 0.161(6) 1 calc R U P A 2
C39A C 0.4505(7) 0.933(2) 0.4989(11) 0.071(6) Uani 0.161(6) 1 d D U P A 2
H39D H 0.453705 0.888119 0.458303 0.106 Uiso 0.161(6) 1 calc R U P A 2
H39E H 0.464045 1.010596 0.506298 0.106 Uiso 0.161(6) 1 calc R U P A 2
H39F H 0.423645 0.948459 0.487278 0.106 Uiso 0.161(6) 1 calc R U 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 O2 1.8786(15) . ?
Co1 O1 1.8723(14) . ?
Co1 C2 2.358(2) . ?
Co1 C5 2.3574(19) . ?
Co1 C1 2.348(2) . ?
Co1 C3 2.4044(19) . ?
Co1 C4 2.4017(19) . ?
Co1 C6 2.346(2) . ?
O2 C18 1.348(2) . ?
O1 C32 1.348(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.387(3) . ?
C16 C17 1.398(3) . ?
C15 C14 1.397(3) . ?
C15 C23 1.532(2) . ?
C13 C14 1.390(3) . ?
C13 C18 1.422(3) . ?
C13 C7 1.537(3) . ?
C14 H14 0.9500 . ?
C19 C17 1.542(2) . ?
C19 C20 1.545(3) . ?
C19 C21 1.536(3) . ?
C19 C22 1.535(3) . ?
C18 C17 1.418(3) . ?
C23 C25 1.540(3) . ?
C23 C24 1.534(3) . ?
C23 C26 1.525(3) . ?
C2 C8 1.525(3) . ?
C2 C1 1.405(3) . ?
C2 C3 1.410(3) . ?
C5 C7 1.531(3) . ?
C5 C4 1.409(3) . ?
C5 C6 1.407(3) . ?
C7 C12 1.533(3) . ?
C7 C11 1.546(3) . ?
C8 C33 1.539(3) . ?
C8 C10 1.539(3) . ?
C8 C9 1.540(3) . ?
C32 C33 1.423(3) . ?
C32 C31 1.414(3) . ?
C1 H1 0.9500 . ?
C1 C6 1.401(3) . ?
C33 C34 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C31 C27 1.538(3) . ?
C31 C36 1.403(3) . ?
C4 H4 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C27 C28 1.542(3) . ?
C27 C29 1.534(3) . ?
C27 C30 1.544(3) . ?
C6 H6 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 C36 1.384(4) . ?
C35 C37 1.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 C39 1.523(4) . ?
C37 C40 1.533(5) . ?
C37 C38 1.525(6) . ?
C37 C40A 1.488(18) . ?
C37 C38A 1.555(18) . ?
C37 C39A 1.513(16) . ?
C44 C43 1.394(4) . ?
C44 C43 1.393(4) 2_656 ?
C44 C45 1.432(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.372(4) . ?
C41 C42 1.372(4) 2_656 ?
C42 H42 0.9500 . ?
C42 C43 1.371(5) . ?
C43 H43 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 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
O2 Co1 C2 155.64(7) . . ?
O2 Co1 C5 81.24(6) . . ?
O2 Co1 C1 132.61(7) . . ?
O2 Co1 C3 127.79(6) . . ?
O2 Co1 C4 95.98(6) . . ?
O2 Co1 C6 98.76(7) . . ?
O1 Co1 O2 122.03(6) . . ?
O1 Co1 C2 82.19(7) . . ?
O1 Co1 C5 156.65(7) . . ?
O1 Co1 C1 96.43(7) . . ?
O1 Co1 C3 100.07(7) . . ?
O1 Co1 C4 132.88(7) . . ?
O1 Co1 C6 128.93(7) . . ?
C2 Co1 C3 34.44(7) . . ?
C2 Co1 C4 61.74(6) . . ?
C5 Co1 C2 74.67(7) . . ?
C5 Co1 C3 61.88(7) . . ?
C5 Co1 C4 34.43(7) . . ?
C1 Co1 C2 34.76(7) . . ?
C1 Co1 C5 62.47(7) . . ?
C1 Co1 C3 60.75(7) . . ?
C1 Co1 C4 71.43(7) . . ?
C4 Co1 C3 33.78(7) . . ?
C6 Co1 C2 62.84(7) . . ?
C6 Co1 C5 34.81(7) . . ?
C6 Co1 C1 34.72(7) . . ?
C6 Co1 C3 71.96(7) . . ?
C6 Co1 C4 60.91(7) . . ?
C18 O2 Co1 121.29(12) . . ?
C32 O1 Co1 124.02(13) . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.58(18) . . ?
C17 C16 H16 118.2 . . ?
C16 C15 C14 117.09(17) . . ?
C16 C15 C23 123.00(17) . . ?
C14 C15 C23 119.78(16) . . ?
C14 C13 C18 119.22(18) . . ?
C14 C13 C7 121.15(17) . . ?
C18 C13 C7 119.60(17) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.50(17) . . ?
C13 C14 H14 118.7 . . ?
C17 C19 C20 110.91(16) . . ?
C21 C19 C17 110.35(18) . . ?
C21 C19 C20 109.56(17) . . ?
C22 C19 C17 111.60(16) . . ?
C22 C19 C20 106.39(19) . . ?
C22 C19 C21 107.90(18) . . ?
O2 C18 C13 119.79(17) . . ?
O2 C18 C17 120.74(17) . . ?
C17 C18 C13 119.47(17) . . ?
C15 C23 C25 108.45(16) . . ?
C15 C23 C24 110.50(17) . . ?
C24 C23 C25 108.44(17) . . ?
C26 C23 C15 112.53(16) . . ?
C26 C23 C25 107.82(18) . . ?
C26 C23 C24 108.98(18) . . ?
C8 C2 Co1 118.50(13) . . ?
C1 C2 Co1 72.24(11) . . ?
C1 C2 C8 119.80(17) . . ?
C1 C2 C3 117.19(18) . . ?
C3 C2 Co1 74.60(11) . . ?
C3 C2 C8 122.77(18) . . ?
C7 C5 Co1 118.79(13) . . ?
C4 C5 Co1 74.51(11) . . ?
C4 C5 C7 118.75(17) . . ?
C6 C5 Co1 72.14(11) . . ?
C6 C5 C7 123.56(18) . . ?
C6 C5 C4 117.45(18) . . ?
C16 C17 C19 120.93(17) . . ?
C16 C17 C18 118.13(17) . . ?
C18 C17 C19 120.94(17) . . ?
C13 C7 C11 113.15(17) . . ?
C5 C7 C13 107.81(16) . . ?
C5 C7 C12 112.43(17) . . ?
C5 C7 C11 105.83(17) . . ?
C12 C7 C13 109.30(17) . . ?
C12 C7 C11 108.36(18) . . ?
C2 C8 C33 109.01(16) . . ?
C2 C8 C10 112.22(17) . . ?
C2 C8 C9 106.11(17) . . ?
C33 C8 C10 108.17(17) . . ?
C33 C8 C9 113.53(17) . . ?
C10 C8 C9 107.88(18) . . ?
O1 C32 C33 119.82(17) . . ?
O1 C32 C31 120.33(19) . . ?
C31 C32 C33 119.83(19) . . ?
Co1 C1 H1 127.5 . . ?
C2 C1 Co1 73.01(11) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 Co1 72.56(12) . . ?
C6 C1 C2 121.81(18) . . ?
C6 C1 H1 119.1 . . ?
C32 C33 C8 120.46(18) . . ?
C34 C33 C8 120.21(19) . . ?
C34 C33 C32 119.3(2) . . ?
Co1 C3 H3 128.9 . . ?
C2 C3 Co1 70.96(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 Co1 73.00(11) . . ?
C4 C3 C2 120.94(19) . . ?
C4 C3 H3 119.5 . . ?
C32 C31 C27 121.34(19) . . ?
C36 C31 C32 117.7(2) . . ?
C36 C31 C27 120.89(19) . . ?
Co1 C4 H4 128.9 . . ?
C5 C4 Co1 71.07(11) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 Co1 73.22(11) . . ?
C3 C4 C5 121.58(18) . . ?
C3 C4 H4 119.2 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(2) . . ?
C35 C34 H34 119.0 . . ?
C31 C27 C28 112.21(18) . . ?
C31 C27 C30 111.9(2) . . ?
C28 C27 C30 106.3(2) . . ?
C29 C27 C31 109.11(18) . . ?
C29 C27 C28 109.5(2) . . ?
C29 C27 C30 107.71(18) . . ?
Co1 C6 H6 126.5 . . ?
C5 C6 Co1 73.04(11) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 Co1 72.71(12) . . ?
C1 C6 C5 120.69(19) . . ?
C1 C6 H6 119.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C35 C37 119.2(2) . . ?
C36 C35 C34 117.7(2) . . ?
C36 C35 C37 123.1(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 C36 H36 118.3 . . ?
C35 C36 C31 123.4(2) . . ?
C35 C36 H36 118.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C37 C38A 112.6(10) . . ?
C39 C37 C35 108.5(2) . . ?
C39 C37 C40 108.9(3) . . ?
C39 C37 C38 110.0(3) . . ?
C40 C37 C35 111.4(3) . . ?
C38 C37 C35 110.4(2) . . ?
C38 C37 C40 107.6(4) . . ?
C40A C37 C35 114.6(11) . . ?
C40A C37 C38A 104.2(18) . . ?
C40A C37 C39A 117.4(15) . . ?
C39A C37 C35 109.2(9) . . ?
C39A C37 C38A 97.4(16) . . ?
C43 C44 C43 118.4(5) 2_656 . ?
C43 C44 C45 120.8(2) 2_656 . ?
C43 C44 C45 120.8(2) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 H41 122.0 . . ?
C42 C41 H41 122.0 2_656 . ?
C42 C41 C42 116.0(5) 2_656 . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(4) . . ?
C43 C42 H42 118.3 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 H43 120.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C18 C13 -70.9(2) . . . . ?
Co1 O2 C18 C17 108.53(18) . . . . ?
Co1 O1 C32 C33 -66.2(2) . . . . ?
Co1 O1 C32 C31 115.37(18) . . . . ?
Co1 C2 C8 C33 -44.2(2) . . . . ?
Co1 C2 C8 C10 75.60(19) . . . . ?
Co1 C2 C8 C9 -166.82(14) . . . . ?
Co1 C2 C1 C6 -56.07(18) . . . . ?
Co1 C2 C3 C4 55.43(17) . . . . ?
Co1 C5 C7 C13 -45.1(2) . . . . ?
Co1 C5 C7 C12 75.44(19) . . . . ?
Co1 C5 C7 C11 -166.45(14) . . . . ?
Co1 C5 C4 C3 -55.30(17) . . . . ?
Co1 C5 C6 C1 57.17(18) . . . . ?
Co1 C1 C6 C5 -57.33(17) . . . . ?
Co1 C3 C4 C5 54.32(17) . . . . ?
O2 Co1 O1 C32 -128.35(15) . . . . ?
O2 C18 C17 C16 -179.92(17) . . . . ?
O2 C18 C17 C19 -0.7(3) . . . . ?
O1 Co1 O2 C18 -124.74(14) . . . . ?
O1 C32 C33 C8 -0.6(3) . . . . ?
O1 C32 C33 C34 -177.85(19) . . . . ?
O1 C32 C31 C27 1.0(3) . . . . ?
O1 C32 C31 C36 178.10(19) . . . . ?
C16 C15 C14 C13 -0.1(3) . . . . ?
C16 C15 C23 C25 -112.8(2) . . . . ?
C16 C15 C23 C24 128.5(2) . . . . ?
C16 C15 C23 C26 6.4(3) . . . . ?
C15 C16 C17 C19 -178.79(18) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C13 C18 C17 C19 178.70(18) . . . . ?
C14 C15 C23 C25 63.0(2) . . . . ?
C14 C15 C23 C24 -55.7(2) . . . . ?
C14 C15 C23 C26 -177.78(19) . . . . ?
C14 C13 C18 O2 179.73(18) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
C14 C13 C7 C5 -126.1(2) . . . . ?
C14 C13 C7 C12 111.4(2) . . . . ?
C14 C13 C7 C11 -9.5(3) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
C18 C13 C7 C5 52.2(2) . . . . ?
C18 C13 C7 C12 -70.3(2) . . . . ?
C18 C13 C7 C11 168.91(19) . . . . ?
C23 C15 C14 C13 -176.15(18) . . . . ?
C2 Co1 O2 C18 48.7(2) . . . . ?
C2 Co1 O1 C32 54.39(16) . . . . ?
C2 C8 C33 C32 51.6(2) . . . . ?
C2 C8 C33 C34 -131.2(2) . . . . ?
C2 C1 C6 Co1 56.27(18) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C3 C4 Co1 -54.48(16) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C5 Co1 O2 C18 57.23(15) . . . . ?
C5 Co1 O1 C32 46.7(3) . . . . ?
C17 C16 C15 C14 -0.1(3) . . . . ?
C17 C16 C15 C23 175.80(18) . . . . ?
C7 C13 C14 C15 178.33(18) . . . . ?
C7 C13 C18 O2 1.3(3) . . . . ?
C7 C13 C18 C17 -178.05(18) . . . . ?
C7 C5 C4 Co1 -114.71(16) . . . . ?
C7 C5 C4 C3 -170.01(17) . . . . ?
C7 C5 C6 Co1 113.17(18) . . . . ?
C7 C5 C6 C1 170.34(18) . . . . ?
C8 C2 C1 Co1 -113.20(17) . . . . ?
C8 C2 C1 C6 -169.27(18) . . . . ?
C8 C2 C3 Co1 114.28(18) . . . . ?
C8 C2 C3 C4 169.72(18) . . . . ?
C8 C33 C34 C35 -177.7(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C32 C31 C27 C28 -59.9(3) . . . . ?
C32 C31 C27 C29 61.7(3) . . . . ?
C32 C31 C27 C30 -179.2(2) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
C1 Co1 O2 C18 96.23(16) . . . . ?
C1 Co1 O1 C32 22.60(16) . . . . ?
C1 C2 C8 C33 40.7(2) . . . . ?
C1 C2 C8 C10 160.49(18) . . . . ?
C1 C2 C8 C9 -81.9(2) . . . . ?
C1 C2 C3 Co1 -60.18(16) . . . . ?
C1 C2 C3 C4 -4.7(3) . . . . ?
C33 C32 C31 C27 -177.42(19) . . . . ?
C33 C32 C31 C36 -0.3(3) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C33 C34 C35 C37 178.4(2) . . . . ?
C3 Co1 O2 C18 13.51(18) . . . . ?
C3 Co1 O1 C32 83.95(16) . . . . ?
C3 C2 C8 C33 -133.64(19) . . . . ?
C3 C2 C8 C10 -13.8(3) . . . . ?
C3 C2 C8 C9 103.7(2) . . . . ?
C3 C2 C1 Co1 61.44(16) . . . . ?
C3 C2 C1 C6 5.4(3) . . . . ?
C31 C32 C33 C8 177.85(18) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C4 Co1 O2 C18 26.02(15) . . . . ?
C4 Co1 O1 C32 93.17(17) . . . . ?
C4 C5 C7 C13 42.3(2) . . . . ?
C4 C5 C7 C12 162.79(18) . . . . ?
C4 C5 C7 C11 -79.1(2) . . . . ?
C4 C5 C6 Co1 -61.08(16) . . . . ?
C4 C5 C6 C1 -3.9(3) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C34 C35 C37 C39 -62.7(3) . . . . ?
C34 C35 C37 C40 177.4(3) . . . . ?
C34 C35 C37 C38 58.0(4) . . . . ?
C34 C35 C37 C40A 119.5(15) . . . . ?
C34 C35 C37 C38A 0.5(14) . . . . ?
C34 C35 C37 C39A -106.5(11) . . . . ?
C27 C31 C36 C35 177.0(2) . . . . ?
C6 Co1 O2 C18 87.43(15) . . . . ?
C6 Co1 O1 C32 9.07(19) . . . . ?
C6 C5 C7 C13 -131.93(19) . . . . ?
C6 C5 C7 C12 -11.4(3) . . . . ?
C6 C5 C7 C11 106.7(2) . . . . ?
C6 C5 C4 Co1 59.83(16) . . . . ?
C6 C5 C4 C3 4.5(3) . . . . ?
C20 C19 C17 C16 118.4(2) . . . . ?
C20 C19 C17 C18 -60.9(2) . . . . ?
C10 C8 C33 C32 -70.7(2) . . . . ?
C10 C8 C33 C34 106.6(2) . . . . ?
C21 C19 C17 C16 -120.0(2) . . . . ?
C21 C19 C17 C18 60.7(2) . . . . ?
C36 C31 C27 C28 123.1(2) . . . . ?
C36 C31 C27 C29 -115.3(2) . . . . ?
C36 C31 C27 C30 3.8(3) . . . . ?
C36 C35 C37 C39 115.8(3) . . . . ?
C36 C35 C37 C40 -4.1(4) . . . . ?
C36 C35 C37 C38 -123.6(4) . . . . ?
C36 C35 C37 C40A -62.1(15) . . . . ?
C36 C35 C37 C38A 179.0(13) . . . . ?
C36 C35 C37 C39A 71.9(11) . . . . ?
C22 C19 C17 C16 -0.1(3) . . . . ?
C22 C19 C17 C18 -179.3(2) . . . . ?
C9 C8 C33 C32 169.60(19) . . . . ?
C9 C8 C33 C34 -13.1(3) . . . . ?
C37 C35 C36 C31 -178.1(2) . . . . ?
C41 C42 C43 C44 -2.0(5) . . . . ?
C42 C41 C42 C43 1.0(2) 2_656 . . . ?
C43 C44 C43 C42 1.0(2) 2_656 . . . ?
C45 C44 C43 C42 -179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2FeTHF
_database_code_depnum_ccdc_archive 'CCDC 2413656'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas and Thomas Pickl'
;National and Kapodistrian University of Athens, Department of Chemistry
Greece
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_audit_contact_letter            'Date of submission: [Month] [Year].'
_chemical_name_common            2-Fe.THF
_chemical_name_systematic        2-Fe.THF
_chemical_formula_moiety         'C44 H64 Fe O3, 0.5(C4 H8 O)'
_chemical_formula_sum            'C46 H68 Fe O3.50'
_chemical_formula_weight         732.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7580(11)
_cell_length_b                   13.5926(11)
_cell_length_c                   14.6117(9)
_cell_angle_alpha                108.448(3)
_cell_angle_beta                 106.081(2)
_cell_angle_gamma                98.129(3)
_cell_volume                     2060.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2325
_cell_measurement_theta_min      2.638
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
Diffractometer operator             T. Pickl
scanspeed                           1-5 s per frame
dx                                  46 mm
1756 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 16
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9114
_reflns_number_total             10220
_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 V8.40B'
_computing_data_collection       
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+1.0075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1
 with sigma of 0.02
 O1_1-C1_1 \\sim O1_1-C4_1
 with sigma of 0.02
 O1_1-C2_1 \\sim O1_1-C3_1
 with sigma of 0.04
 C2_1-C4_1 \\sim C1_1-C3_1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(C2_1) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 O1_1, C1_1, C2_1, C3_1, C4_1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C23(H23), C24(H24), C26(H26), C27(H27), C34(H34), C36(H36)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.58190(2) 0.45051(2) 0.26437(2) 0.01470(5) Uani 1 1 d . . . . .
O1 O 0.66683(8) 0.38796(8) 0.15533(7) 0.02109(19) Uani 1 1 d . . . . .
O2 O 0.48157(8) 0.51363(7) 0.18776(6) 0.01589(17) Uani 1 1 d . . . . .
O3 O 0.55766(8) 0.34754(7) 0.32382(7) 0.01633(17) Uani 1 1 d . . . . .
C1 C 0.77920(12) 0.35266(11) 0.17385(10) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.789025 0.321819 0.227695 0.026 Uiso 1 1 calc R U . . .
H1B H 0.851124 0.413058 0.195545 0.026 Uiso 1 1 calc R U . . .
C2 C 0.76489(13) 0.26854(11) 0.07194(10) 0.0228(3) Uani 1 1 d . . . . .
H2A H 0.716625 0.197870 0.062242 0.027 Uiso 1 1 calc R U . . .
H2B H 0.845309 0.261693 0.065515 0.027 Uiso 1 1 calc R U . . .
C3 C 0.69665(15) 0.31357(14) -0.00375(11) 0.0307(3) Uani 1 1 d . . . . .
H3A H 0.753586 0.368579 -0.011883 0.037 Uiso 1 1 calc R U . . .
H3B H 0.651284 0.256108 -0.071806 0.037 Uiso 1 1 calc R U . . .
C4 C 0.60956(13) 0.36253(11) 0.04557(10) 0.0227(3) Uani 1 1 d . . . . .
H4A H 0.598688 0.428137 0.032080 0.027 Uiso 1 1 calc R U . . .
H4B H 0.528636 0.310977 0.018435 0.027 Uiso 1 1 calc R U . . .
C5 C 0.41040(11) 0.58043(10) 0.20887(9) 0.0145(2) Uani 1 1 d . . . . .
C6 C 0.28149(11) 0.54191(9) 0.17283(9) 0.0147(2) Uani 1 1 d . . . . .
C7 C 0.21194(11) 0.61528(10) 0.19724(9) 0.0159(2) Uani 1 1 d . . . . .
H7 H 0.125530 0.589451 0.173415 0.019 Uiso 1 1 calc R U . . .
C8 C 0.26270(11) 0.72392(10) 0.25451(9) 0.0158(2) Uani 1 1 d . . . . .
C9 C 0.38956(11) 0.76004(10) 0.28712(9) 0.0158(2) Uani 1 1 d . . . . .
H9 H 0.426296 0.834262 0.325238 0.019 Uiso 1 1 calc R U . . .
C10 C 0.46447(10) 0.69160(10) 0.26601(9) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.21902(11) 0.42240(10) 0.10969(9) 0.0172(2) Uani 1 1 d . . . . .
C12 C 0.25464(13) 0.38380(11) 0.01281(10) 0.0231(3) Uani 1 1 d . . . . .
H12A H 0.216431 0.307092 -0.025245 0.035 Uiso 1 1 calc R U . . .
H12B H 0.343734 0.396212 0.032895 0.035 Uiso 1 1 calc R U . . .
H12C H 0.226394 0.423554 -0.030834 0.035 Uiso 1 1 calc R U . . .
C13 C 0.25383(12) 0.35498(10) 0.17517(11) 0.0213(3) Uani 1 1 d . . . . .
H13A H 0.221827 0.278691 0.131766 0.032 Uiso 1 1 calc R U . . .
H13B H 0.218770 0.371934 0.230099 0.032 Uiso 1 1 calc R U . . .
H13C H 0.343068 0.371377 0.205347 0.032 Uiso 1 1 calc R U . . .
C14 C 0.07897(12) 0.39952(11) 0.07281(11) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.043449 0.322681 0.033213 0.036 Uiso 1 1 calc R U . . .
H14B H 0.052002 0.439769 0.029347 0.036 Uiso 1 1 calc R U . . .
H14C H 0.052034 0.421510 0.132311 0.036 Uiso 1 1 calc R U . . .
C15 C 0.18457(11) 0.80359(10) 0.27806(10) 0.0191(2) Uani 1 1 d . . . . .
C16 C 0.05412(12) 0.74768(11) 0.26212(12) 0.0262(3) Uani 1 1 d . . . . .
H16A H 0.009287 0.801635 0.282152 0.039 Uiso 1 1 calc R U . . .
H16B H 0.056950 0.704060 0.304406 0.039 Uiso 1 1 calc R U . . .
H16C H 0.012646 0.701561 0.189607 0.039 Uiso 1 1 calc R U . . .
C17 C 0.17817(16) 0.86472(13) 0.20557(15) 0.0355(4) Uani 1 1 d . . . . .
H17A H 0.130718 0.917691 0.220842 0.053 Uiso 1 1 calc R U . . .
H17B H 0.138605 0.814239 0.134315 0.053 Uiso 1 1 calc R U . . .
H17C H 0.261083 0.901314 0.215180 0.053 Uiso 1 1 calc R U . . .
C18 C 0.24110(15) 0.88279(14) 0.38939(13) 0.0399(4) Uani 1 1 d . . . . .
H18A H 0.188682 0.931497 0.403545 0.060 Uiso 1 1 calc R U . . .
H18B H 0.322290 0.924248 0.400368 0.060 Uiso 1 1 calc R U . . .
H18C H 0.248577 0.843386 0.435628 0.060 Uiso 1 1 calc R U . . .
C19 C 0.60452(11) 0.73517(10) 0.30323(9) 0.0156(2) Uani 1 1 d . . . . .
C20 C 0.64455(12) 0.72416(11) 0.20938(10) 0.0202(2) Uani 1 1 d . . . . .
H20A H 0.733545 0.750929 0.232357 0.030 Uiso 1 1 calc R U . . .
H20B H 0.604963 0.765943 0.172430 0.030 Uiso 1 1 calc R U . . .
H20C H 0.620622 0.648597 0.163641 0.030 Uiso 1 1 calc R U . . .
C21 C 0.64815(11) 0.85432(10) 0.37467(10) 0.0204(2) Uani 1 1 d . . . . .
H21A H 0.737644 0.876805 0.398762 0.031 Uiso 1 1 calc R U . . .
H21B H 0.620616 0.864342 0.433715 0.031 Uiso 1 1 calc R U . . .
H21C H 0.613926 0.897595 0.336982 0.031 Uiso 1 1 calc R U . . .
C22 C 0.66377(10) 0.67273(9) 0.36575(9) 0.0144(2) Uani 1 1 d . . . . .
C23 C 0.75115(10) 0.61767(9) 0.34443(9) 0.0149(2) Uani 1 1 d . . . . .
H23 H 0.786457 0.627048 0.295667 0.018 Uiso 1 1 calc R U . . .
C24 C 0.78691(10) 0.54872(9) 0.39466(9) 0.0145(2) Uani 1 1 d . . . . .
H24 H 0.846349 0.512028 0.379242 0.017 Uiso 1 1 calc R U . . .
C25 C 0.73702(10) 0.53276(9) 0.46695(9) 0.0137(2) Uani 1 1 d . . . . .
C26 C 0.66158(11) 0.59830(10) 0.49681(9) 0.0153(2) Uani 1 1 d . . . . .
H26 H 0.634370 0.596080 0.551748 0.018 Uiso 1 1 calc R U . . .
C27 C 0.62612(11) 0.66646(10) 0.44708(9) 0.0154(2) Uani 1 1 d . . . . .
H27 H 0.574903 0.710042 0.468836 0.019 Uiso 1 1 calc R U . . .
C28 C 0.76485(10) 0.44577(9) 0.50892(9) 0.0140(2) Uani 1 1 d . . . . .
C29 C 0.67213(11) 0.41628(10) 0.55832(10) 0.0178(2) Uani 1 1 d . . . . .
H29A H 0.689708 0.357685 0.580860 0.027 Uiso 1 1 calc R U . . .
H29B H 0.589242 0.393506 0.507954 0.027 Uiso 1 1 calc R U . . .
H29C H 0.678364 0.478860 0.617617 0.027 Uiso 1 1 calc R U . . .
C30 C 0.89222(11) 0.49154(10) 0.59276(9) 0.0169(2) Uani 1 1 d . . . . .
H30A H 0.912596 0.437995 0.622081 0.025 Uiso 1 1 calc R U . . .
H30B H 0.891993 0.556187 0.646941 0.025 Uiso 1 1 calc R U . . .
H30C H 0.953169 0.509582 0.562662 0.025 Uiso 1 1 calc R U . . .
C31 C 0.75529(11) 0.34136(9) 0.42230(9) 0.0145(2) Uani 1 1 d . . . . .
C32 C 0.64230(11) 0.29159(10) 0.33966(9) 0.0153(2) Uani 1 1 d . . . . .
C33 C 0.61847(11) 0.18263(10) 0.27662(9) 0.0171(2) Uani 1 1 d . . . . .
C34 C 0.71542(11) 0.13325(10) 0.28666(10) 0.0186(2) Uani 1 1 d . . . . .
H34 H 0.700775 0.060857 0.242566 0.022 Uiso 1 1 calc R U . . .
C35 C 0.83223(11) 0.18488(10) 0.35800(10) 0.0175(2) Uani 1 1 d . . . . .
C36 C 0.84841(11) 0.28825(10) 0.42761(9) 0.0162(2) Uani 1 1 d . . . . .
H36 H 0.925604 0.323405 0.480326 0.019 Uiso 1 1 calc R U . . .
C37 C 0.48901(11) 0.11937(10) 0.20147(10) 0.0192(2) Uani 1 1 d . . . . .
C38 C 0.39719(12) 0.13284(11) 0.25915(11) 0.0241(3) Uani 1 1 d . . . . .
H38A H 0.314832 0.092090 0.211453 0.036 Uiso 1 1 calc R U . . .
H38B H 0.398569 0.208837 0.287770 0.036 Uiso 1 1 calc R U . . .
H38C H 0.419754 0.106162 0.314917 0.036 Uiso 1 1 calc R U . . .
C39 C 0.45217(12) 0.15754(11) 0.11162(10) 0.0230(3) Uani 1 1 d . . . . .
H39A H 0.369981 0.115466 0.064565 0.034 Uiso 1 1 calc R U . . .
H39B H 0.510487 0.148024 0.074874 0.034 Uiso 1 1 calc R U . . .
H39C H 0.452527 0.233484 0.138114 0.034 Uiso 1 1 calc R U . . .
C40 C 0.47979(13) -0.00113(11) 0.15488(11) 0.0267(3) Uani 1 1 d . . . . .
H40A H 0.395391 -0.039024 0.110157 0.040 Uiso 1 1 calc R U . . .
H40B H 0.503776 -0.028358 0.210120 0.040 Uiso 1 1 calc R U . . .
H40C H 0.534336 -0.012851 0.114668 0.040 Uiso 1 1 calc R U . . .
C41 C 0.93984(12) 0.13227(10) 0.36270(11) 0.0214(3) Uani 1 1 d . . . . .
C42 C 1.03768(14) 0.19656(12) 0.33862(14) 0.0316(3) Uani 1 1 d . . . . .
H42A H 1.106017 0.162608 0.340315 0.047 Uiso 1 1 calc R U . . .
H42B H 1.067229 0.269861 0.389920 0.047 Uiso 1 1 calc R U . . .
H42C H 1.002390 0.198359 0.270212 0.047 Uiso 1 1 calc R U . . .
C43 C 0.90065(14) 0.01644(12) 0.28618(14) 0.0346(4) Uani 1 1 d . . . . .
H43A H 0.971789 -0.014093 0.291752 0.052 Uiso 1 1 calc R U . . .
H43B H 0.866347 0.014807 0.216315 0.052 Uiso 1 1 calc R U . . .
H43C H 0.838684 -0.025654 0.301423 0.052 Uiso 1 1 calc R U . . .
C44 C 0.99575(15) 0.13090(14) 0.47029(13) 0.0337(3) Uani 1 1 d . . . . .
H44A H 1.063702 0.096453 0.472080 0.051 Uiso 1 1 calc R U . . .
H44B H 0.933286 0.090815 0.486677 0.051 Uiso 1 1 calc R U . . .
H44C H 1.025967 0.204569 0.520845 0.051 Uiso 1 1 calc R U . . .
O1_1 O 1.0131(3) -0.1241(2) -0.0368(3) 0.0578(8) Uani 0.5 1 d D U P A -1
C1_1 C 0.9345(8) -0.0657(7) 0.0036(8) 0.071(2) Uani 0.5 1 d D U P A -1
H1A_1 H 0.923883 -0.083019 0.062095 0.085 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.853051 -0.085627 -0.050008 0.085 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.9902(6) 0.0505(4) 0.0381(5) 0.0751(13) Uani 0.5 1 d D U P A -1
H2A_1 H 1.040776 0.080732 0.111843 0.090 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.926739 0.090191 0.026248 0.090 Uiso 0.5 1 calc R U P A -1
C3_1 C 1.0678(10) 0.0548(7) -0.0276(8) 0.0676(18) Uani 0.5 1 d D U P A -1
H3A_1 H 1.019169 0.048786 -0.097152 0.081 Uiso 0.5 1 calc R U P A -1
H3B_1 H 1.136080 0.120163 0.004867 0.081 Uiso 0.5 1 calc R U P A -1
C4_1 C 1.1107(4) -0.0431(3) -0.0285(3) 0.0456(8) Uani 0.5 1 d D U P A -1
H4A_1 H 1.139466 -0.068973 -0.087344 0.055 Uiso 0.5 1 calc R U P A -1
H4B_1 H 1.179978 -0.026264 0.035472 0.055 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.1266(9) . ?
Fe1 O2 1.8823(8) . ?
Fe1 O3 1.8944(9) . ?
Fe1 C23 2.4982(12) . ?
Fe1 C24 2.4812(12) . ?
O1 C1 1.4535(15) . ?
O1 C4 1.4595(15) . ?
O2 C5 1.3419(14) . ?
O3 C32 1.3492(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5107(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5223(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5196(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.4169(16) . ?
C5 C10 1.4214(17) . ?
C6 C7 1.3992(16) . ?
C6 C11 1.5389(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3889(17) . ?
C8 C9 1.3943(17) . ?
C8 C15 1.5348(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3918(16) . ?
C10 C19 1.5436(16) . ?
C11 C12 1.5412(18) . ?
C11 C13 1.5384(17) . ?
C11 C14 1.5351(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.5313(18) . ?
C15 C17 1.533(2) . ?
C15 C18 1.529(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.5401(17) . ?
C19 C21 1.5409(17) . ?
C19 C22 1.5316(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.4000(16) . ?
C22 C27 1.4001(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.4036(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3998(16) . ?
C25 C26 1.4009(16) . ?
C25 C28 1.5291(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3884(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.5381(16) . ?
C28 C30 1.5390(16) . ?
C28 C31 1.5388(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.4216(16) . ?
C31 C36 1.3921(16) . ?
C32 C33 1.4130(17) . ?
C33 C34 1.3991(17) . ?
C33 C37 1.5389(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3917(18) . ?
C35 C36 1.3992(17) . ?
C35 C41 1.5349(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.5400(18) . ?
C37 C39 1.5362(18) . ?
C37 C40 1.5365(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.5315(19) . ?
C41 C43 1.5286(19) . ?
C41 C44 1.534(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1_1 C1_1 1.431(8) . ?
O1_1 C4_1 1.423(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C1_1 C2_1 1.482(9) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C2_1 C3_1 1.503(8) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.485(8) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 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 C23 88.65(4) . . ?
O1 Fe1 C24 89.32(4) . . ?
O2 Fe1 O1 96.69(4) . . ?
O2 Fe1 O3 136.16(4) . . ?
O2 Fe1 C23 91.02(4) . . ?
O2 Fe1 C24 123.44(4) . . ?
O3 Fe1 O1 106.64(4) . . ?
O3 Fe1 C23 125.36(4) . . ?
O3 Fe1 C24 93.95(4) . . ?
C24 Fe1 C23 32.74(4) . . ?
C1 O1 Fe1 127.04(7) . . ?
C1 O1 C4 109.71(9) . . ?
C4 O1 Fe1 122.88(7) . . ?
C5 O2 Fe1 133.96(8) . . ?
C32 O3 Fe1 118.98(7) . . ?
O1 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
O1 C1 C2 104.64(10) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
C1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
C1 C2 C3 101.87(11) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.39(11) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
O1 C4 C3 105.35(10) . . ?
O1 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O2 C5 C6 120.79(11) . . ?
O2 C5 C10 119.75(10) . . ?
C6 C5 C10 119.45(10) . . ?
C5 C6 C11 121.18(10) . . ?
C7 C6 C5 118.26(11) . . ?
C7 C6 C11 120.55(10) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 C6 123.39(11) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 117.16(11) . . ?
C7 C8 C15 122.58(11) . . ?
C9 C8 C15 120.21(11) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.57(11) . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C19 120.02(10) . . ?
C9 C10 C5 119.16(11) . . ?
C9 C10 C19 120.82(11) . . ?
C6 C11 C12 110.50(10) . . ?
C13 C11 C6 110.47(10) . . ?
C13 C11 C12 110.23(10) . . ?
C14 C11 C6 112.48(10) . . ?
C14 C11 C12 106.68(10) . . ?
C14 C11 C13 106.35(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C8 112.29(11) . . ?
C16 C15 C17 108.52(12) . . ?
C17 C15 C8 108.18(10) . . ?
C18 C15 C8 110.69(11) . . ?
C18 C15 C16 107.58(12) . . ?
C18 C15 C17 109.53(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C10 108.99(10) . . ?
C20 C19 C21 107.62(10) . . ?
C21 C19 C10 112.85(10) . . ?
C22 C19 C10 108.08(9) . . ?
C22 C19 C20 112.59(10) . . ?
C22 C19 C21 106.76(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 123.90(10) . . ?
C23 C22 C27 117.31(11) . . ?
C27 C22 C19 118.75(10) . . ?
Fe1 C23 H23 110.6 . . ?
C22 C23 Fe1 86.72(7) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.39(11) . . ?
C24 C23 Fe1 72.96(7) . . ?
C24 C23 H23 119.8 . . ?
Fe1 C24 H24 110.0 . . ?
C23 C24 Fe1 74.30(7) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 Fe1 86.38(7) . . ?
C25 C24 C23 121.52(11) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.23(11) . . ?
C24 C25 C28 119.85(10) . . ?
C26 C25 C28 122.92(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.79(11) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.82(11) . . ?
C26 C27 H27 119.1 . . ?
C25 C28 C29 111.54(9) . . ?
C25 C28 C30 107.30(9) . . ?
C25 C28 C31 111.11(9) . . ?
C29 C28 C30 108.04(10) . . ?
C29 C28 C31 105.77(10) . . ?
C31 C28 C30 113.10(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 118.50(10) . . ?
C36 C31 C28 122.26(10) . . ?
C36 C31 C32 118.87(11) . . ?
O3 C32 C31 119.96(11) . . ?
O3 C32 C33 120.63(11) . . ?
C33 C32 C31 119.39(11) . . ?
C32 C33 C37 120.99(11) . . ?
C34 C33 C32 117.96(11) . . ?
C34 C33 C37 121.02(11) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.29(11) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 117.02(11) . . ?
C34 C35 C41 122.57(11) . . ?
C36 C35 C41 120.40(11) . . ?
C31 C36 C35 122.26(11) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C33 C37 C38 109.43(10) . . ?
C39 C37 C33 111.11(10) . . ?
C39 C37 C38 109.94(11) . . ?
C39 C37 C40 107.03(11) . . ?
C40 C37 C33 111.87(11) . . ?
C40 C37 C38 107.35(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C35 109.10(11) . . ?
C42 C41 C44 109.00(12) . . ?
C43 C41 C35 112.11(11) . . ?
C43 C41 C42 108.79(12) . . ?
C43 C41 C44 107.51(12) . . ?
C44 C41 C35 110.27(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4_1 O1_1 C1_1 104.0(4) . . ?
O1_1 C1_1 H1A_1 110.0 . . ?
O1_1 C1_1 H1B_1 110.0 . . ?
O1_1 C1_1 C2_1 108.6(6) . . ?
H1A_1 C1_1 H1B_1 108.3 . . ?
C2_1 C1_1 H1A_1 110.0 . . ?
C2_1 C1_1 H1B_1 110.0 . . ?
C1_1 C2_1 H2A_1 111.1 . . ?
C1_1 C2_1 H2B_1 111.1 . . ?
C1_1 C2_1 C3_1 103.4(5) . . ?
H2A_1 C2_1 H2B_1 109.1 . . ?
C3_1 C2_1 H2A_1 111.1 . . ?
C3_1 C2_1 H2B_1 111.1 . . ?
C2_1 C3_1 H3A_1 112.2 . . ?
C2_1 C3_1 H3B_1 112.2 . . ?
H3A_1 C3_1 H3B_1 109.8 . . ?
C4_1 C3_1 C2_1 97.7(5) . . ?
C4_1 C3_1 H3A_1 112.2 . . ?
C4_1 C3_1 H3B_1 112.2 . . ?
O1_1 C4_1 C3_1 109.6(5) . . ?
O1_1 C4_1 H4A_1 109.8 . . ?
O1_1 C4_1 H4B_1 109.8 . . ?
C3_1 C4_1 H4A_1 109.8 . . ?
C3_1 C4_1 H4B_1 109.8 . . ?
H4A_1 C4_1 H4B_1 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 151.92(9) . . . . ?
Fe1 O1 C4 C3 -176.21(9) . . . . ?
Fe1 O2 C5 C6 -103.78(12) . . . . ?
Fe1 O2 C5 C10 77.70(14) . . . . ?
Fe1 O3 C32 C31 75.43(12) . . . . ?
Fe1 O3 C32 C33 -106.44(11) . . . . ?
Fe1 C23 C24 C25 -75.55(10) . . . . ?
Fe1 C24 C25 C26 -76.91(10) . . . . ?
Fe1 C24 C25 C28 102.49(10) . . . . ?
O1 Fe1 O2 C5 -170.27(11) . . . . ?
O1 Fe1 O3 C32 35.78(9) . . . . ?
O1 C1 C2 C3 36.12(14) . . . . ?
O2 Fe1 O3 C32 154.91(8) . . . . ?
O2 C5 C6 C7 179.99(10) . . . . ?
O2 C5 C6 C11 0.80(17) . . . . ?
O2 C5 C10 C9 179.82(10) . . . . ?
O2 C5 C10 C19 0.22(16) . . . . ?
O3 Fe1 O2 C5 67.16(12) . . . . ?
O3 C32 C33 C34 170.73(11) . . . . ?
O3 C32 C33 C37 -11.00(17) . . . . ?
C1 O1 C4 C3 -2.72(15) . . . . ?
C1 C2 C3 C4 -37.44(14) . . . . ?
C2 C3 C4 O1 25.28(15) . . . . ?
C4 O1 C1 C2 -21.23(14) . . . . ?
C5 C6 C7 C8 0.33(18) . . . . ?
C5 C6 C11 C12 -57.23(15) . . . . ?
C5 C6 C11 C13 65.01(14) . . . . ?
C5 C6 C11 C14 -176.33(11) . . . . ?
C5 C10 C19 C20 67.44(13) . . . . ?
C5 C10 C19 C21 -173.05(10) . . . . ?
C5 C10 C19 C22 -55.22(14) . . . . ?
C6 C5 C10 C9 1.28(17) . . . . ?
C6 C5 C10 C19 -178.33(10) . . . . ?
C6 C7 C8 C9 1.02(18) . . . . ?
C6 C7 C8 C15 178.35(11) . . . . ?
C7 C6 C11 C12 123.60(12) . . . . ?
C7 C6 C11 C13 -114.15(12) . . . . ?
C7 C6 C11 C14 4.50(16) . . . . ?
C7 C8 C9 C10 -1.24(17) . . . . ?
C7 C8 C15 C16 17.85(17) . . . . ?
C7 C8 C15 C17 -101.89(14) . . . . ?
C7 C8 C15 C18 138.10(14) . . . . ?
C8 C9 C10 C5 0.12(18) . . . . ?
C8 C9 C10 C19 179.72(11) . . . . ?
C9 C8 C15 C16 -164.90(12) . . . . ?
C9 C8 C15 C17 75.36(15) . . . . ?
C9 C8 C15 C18 -44.65(17) . . . . ?
C9 C10 C19 C20 -112.16(12) . . . . ?
C9 C10 C19 C21 7.35(15) . . . . ?
C9 C10 C19 C22 125.18(12) . . . . ?
C10 C5 C6 C7 -1.48(17) . . . . ?
C10 C5 C6 C11 179.33(10) . . . . ?
C10 C19 C22 C23 124.60(12) . . . . ?
C10 C19 C22 C27 -53.06(14) . . . . ?
C11 C6 C7 C8 179.52(11) . . . . ?
C15 C8 C9 C10 -178.64(11) . . . . ?
C19 C22 C23 Fe1 -101.88(11) . . . . ?
C19 C22 C23 C24 -169.93(11) . . . . ?
C19 C22 C27 C26 169.98(11) . . . . ?
C20 C19 C22 C23 4.16(16) . . . . ?
C20 C19 C22 C27 -173.50(11) . . . . ?
C21 C19 C22 C23 -113.74(12) . . . . ?
C21 C19 C22 C27 68.60(13) . . . . ?
C22 C23 C24 Fe1 75.57(10) . . . . ?
C22 C23 C24 C25 0.02(18) . . . . ?
C23 Fe1 O2 C5 -81.51(11) . . . . ?
C23 Fe1 O3 C32 -64.70(10) . . . . ?
C23 C22 C27 C26 -7.83(17) . . . . ?
C23 C24 C25 C26 -7.83(17) . . . . ?
C23 C24 C25 C28 171.57(11) . . . . ?
C24 Fe1 O2 C5 -76.65(11) . . . . ?
C24 Fe1 O3 C32 -54.69(9) . . . . ?
C24 C25 C26 C27 7.82(17) . . . . ?
C24 C25 C28 C29 -161.66(11) . . . . ?
C24 C25 C28 C30 80.20(13) . . . . ?
C24 C25 C28 C31 -43.90(14) . . . . ?
C25 C26 C27 C22 -0.02(18) . . . . ?
C25 C28 C31 C32 -58.72(14) . . . . ?
C25 C28 C31 C36 128.39(12) . . . . ?
C26 C25 C28 C29 17.70(16) . . . . ?
C26 C25 C28 C30 -100.44(13) . . . . ?
C26 C25 C28 C31 135.46(11) . . . . ?
C27 C22 C23 Fe1 75.81(10) . . . . ?
C27 C22 C23 C24 7.76(17) . . . . ?
C28 C25 C26 C27 -171.56(11) . . . . ?
C28 C31 C32 O3 16.91(16) . . . . ?
C28 C31 C32 C33 -161.24(11) . . . . ?
C28 C31 C36 C35 168.93(11) . . . . ?
C29 C28 C31 C32 62.48(13) . . . . ?
C29 C28 C31 C36 -110.41(12) . . . . ?
C30 C28 C31 C32 -179.46(10) . . . . ?
C30 C28 C31 C36 7.65(16) . . . . ?
C31 C32 C33 C34 -11.13(17) . . . . ?
C31 C32 C33 C37 167.14(11) . . . . ?
C32 C31 C36 C35 -3.93(18) . . . . ?
C32 C33 C34 C35 2.50(19) . . . . ?
C32 C33 C37 C38 -51.37(15) . . . . ?
C32 C33 C37 C39 70.23(15) . . . . ?
C32 C33 C37 C40 -170.21(12) . . . . ?
C33 C34 C35 C36 5.29(19) . . . . ?
C33 C34 C35 C41 -175.40(12) . . . . ?
C34 C33 C37 C38 126.85(13) . . . . ?
C34 C33 C37 C39 -111.55(13) . . . . ?
C34 C33 C37 C40 8.01(17) . . . . ?
C34 C35 C36 C31 -4.53(18) . . . . ?
C34 C35 C41 C42 116.55(14) . . . . ?
C34 C35 C41 C43 -4.02(18) . . . . ?
C34 C35 C41 C44 -123.76(14) . . . . ?
C36 C31 C32 O3 -169.95(11) . . . . ?
C36 C31 C32 C33 11.90(17) . . . . ?
C36 C35 C41 C42 -64.17(16) . . . . ?
C36 C35 C41 C43 175.26(13) . . . . ?
C36 C35 C41 C44 55.52(16) . . . . ?
C37 C33 C34 C35 -175.77(12) . . . . ?
C41 C35 C36 C31 176.15(11) . . . . ?
O1_1 C1_1 C2_1 C3_1 26.1(12) . . . . ?
C1_1 O1_1 C4_1 C3_1 -24.5(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -37.6(11) . . . . ?
C2_1 C3_1 C4_1 O1_1 39.3(8) . . . . ?
C4_1 O1_1 C1_1 C2_1 -1.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2Fe
_database_code_depnum_ccdc_archive 'CCDC 2413654'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas and Thomas Pickl'
;National and Kapodistrian University of Athens, Department of Chemistry
Greece
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            2-Fe
_chemical_name_systematic        2-Fe
_chemical_formula_moiety         '2(C40 H56 Fe O2), C7 H8'
_chemical_formula_sum            'C87 H120 Fe2 O4'
_chemical_formula_weight         1341.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.508(2)
_cell_length_b                   11.0766(7)
_cell_length_c                   19.8485(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.908(2)
_cell_angle_gamma                90
_cell_volume                     7703.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.249
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8670.
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    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            231950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.438
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture with Photon-III'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImS Diamond'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15381
_reflns_number_total             18745
_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 V8.40B (Bruker AXS Inc, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS Inc, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         18745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.044
_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)+(0.0692P)²+3.6566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H41A(0.5) H41B(0.5) H41C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C5(H5), C15(H15), C2(H2), C13(H13), C1(H1), C4(H4),
 C45(H45), C43(H43), C44(H44)
3.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C9(H9A,H9B,H9C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C),
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C23(H23A,H23B,H23C), C36(H36A,H36B,
 H36C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C31(H31A,
 H31B,H31C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C),
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63373(2) 0.64371(2) 0.38786(2) 0.01723(4) Uani 1 1 d . . . . .
O1 O 0.63349(2) 0.52486(6) 0.45411(3) 0.01932(11) Uani 1 1 d . . . . .
O2 O 0.63587(2) 0.81204(6) 0.39123(3) 0.01854(11) Uani 1 1 d . . . . .
C25 C 0.65950(2) 0.89418(7) 0.30344(4) 0.01613(12) Uani 1 1 d . . . . .
C38 C 0.62723(2) 0.83082(8) 0.24275(4) 0.01727(13) Uani 1 1 d . . . . .
C12 C 0.58566(2) 0.42403(8) 0.48719(4) 0.01682(12) Uani 1 1 d . . . . .
C26 C 0.68733(2) 0.96118(7) 0.28899(4) 0.01686(13) Uani 1 1 d . . . . .
H26 H 0.685653 0.970165 0.240354 0.020 Uiso 1 1 calc R U . . .
C6 C 0.63454(2) 0.45750(7) 0.31808(4) 0.01560(12) Uani 1 1 d . . . . .
C28 C 0.71898(2) 1.00200(7) 0.41419(4) 0.01737(13) Uani 1 1 d . . . . .
H28 H 0.739262 1.039341 0.451847 0.021 Uiso 1 1 calc R U . . .
C5 C 0.66689(2) 0.52123(8) 0.31801(4) 0.01686(13) Uani 1 1 d . . . . .
H5 H 0.691312 0.484271 0.337124 0.020 Uiso 1 1 calc R U . . .
C27 C 0.71766(2) 1.01568(7) 0.34356(4) 0.01635(12) Uani 1 1 d . . . . .
C10 C 0.60940(2) 0.33524(7) 0.39769(4) 0.01689(13) Uani 1 1 d . . . . .
C24 C 0.66189(2) 0.88019(7) 0.37609(4) 0.01607(12) Uani 1 1 d . . . . .
C20 C 0.58674(2) 0.52246(8) 0.54278(4) 0.01846(13) Uani 1 1 d . . . . .
C14 C 0.56045(3) 0.23030(8) 0.42951(5) 0.02018(14) Uani 1 1 d . . . . .
C11 C 0.60988(2) 0.42974(7) 0.44608(4) 0.01650(12) Uani 1 1 d . . . . .
C15 C 0.58491(3) 0.23749(8) 0.39092(5) 0.01904(14) Uani 1 1 d . . . . .
H15 H 0.584931 0.173750 0.358910 0.023 Uiso 1 1 calc R U . . .
C7 C 0.63704(2) 0.33622(7) 0.35610(5) 0.01713(13) Uani 1 1 d . . . . .
C30 C 0.69510(3) 0.92188(9) 0.51159(5) 0.02091(15) Uani 1 1 d . . . . .
C3 C 0.62815(2) 0.69699(7) 0.26207(4) 0.01579(12) Uani 1 1 d . . . . .
C2 C 0.59554(2) 0.62969(8) 0.25677(4) 0.01689(13) Uani 1 1 d . . . . .
H2 H 0.570971 0.664615 0.234705 0.020 Uiso 1 1 calc R U . . .
C29 C 0.69187(2) 0.93587(7) 0.43242(4) 0.01694(13) Uani 1 1 d . . . . .
C34 C 0.74891(2) 1.08048(8) 0.32456(5) 0.01814(13) Uani 1 1 d . . . . .
C13 C 0.56159(3) 0.32426(8) 0.47711(5) 0.01950(14) Uani 1 1 d . . . . .
H13 H 0.545139 0.320076 0.503994 0.023 Uiso 1 1 calc R U . . .
C39 C 0.63251(3) 0.83755(9) 0.16921(5) 0.02252(15) Uani 1 1 d . . . . .
H39A H 0.630617 0.921797 0.153231 0.034 Uiso 1 1 calc R U . . .
H39B H 0.612601 0.789703 0.133649 0.034 Uiso 1 1 calc R U . . .
H39C H 0.657646 0.805427 0.174056 0.034 Uiso 1 1 calc R U . . .
C1 C 0.59880(2) 0.51172(8) 0.28360(4) 0.01687(13) Uani 1 1 d . . . . .
H1 H 0.576298 0.467300 0.278357 0.020 Uiso 1 1 calc R U . . .
C16 C 0.53389(3) 0.12249(9) 0.42260(6) 0.02560(17) Uani 1 1 d . . . . .
C42 C 0.500000 0.51302(12) 0.250000 0.0212(2) Uani 1 2 d S T P . .
C9 C 0.62763(3) 0.23885(8) 0.29668(5) 0.02291(16) Uani 1 1 d . . . . .
H9A H 0.600950 0.247113 0.264593 0.034 Uiso 1 1 calc R U . . .
H9B H 0.631605 0.158589 0.318912 0.034 Uiso 1 1 calc R U . . .
H9C H 0.644357 0.249023 0.268800 0.034 Uiso 1 1 calc R U . . .
C4 C 0.66364(2) 0.63829(7) 0.29021(4) 0.01633(13) Uani 1 1 d . . . . .
H4 H 0.685930 0.679147 0.290331 0.020 Uiso 1 1 calc R U . . .
C40 C 0.58890(3) 0.89100(9) 0.23425(5) 0.02290(15) Uani 1 1 d . . . . .
H40A H 0.584033 0.883198 0.279396 0.034 Uiso 1 1 calc R U . . .
H40B H 0.568354 0.851449 0.195196 0.034 Uiso 1 1 calc R U . . .
H40C H 0.589897 0.976688 0.222757 0.034 Uiso 1 1 calc R U . . .
C45 C 0.500000 0.76600(12) 0.250000 0.0229(2) Uani 1 2 d S T P . .
H45 H 0.500001 0.851767 0.250001 0.028 Uiso 1 2 calc R U P . .
C8 C 0.67750(3) 0.31103(9) 0.41036(5) 0.02198(15) Uani 1 1 d . . . . .
H8A H 0.695392 0.305619 0.384586 0.033 Uiso 1 1 calc R U . . .
H8B H 0.677552 0.234689 0.435342 0.033 Uiso 1 1 calc R U . . .
H8C H 0.685301 0.376782 0.445652 0.033 Uiso 1 1 calc R U . . .
C22 C 0.62702(3) 0.52877(10) 0.60080(5) 0.02397(16) Uani 1 1 d . . . . .
H22A H 0.633792 0.449869 0.624231 0.036 Uiso 1 1 calc R U . . .
H22B H 0.627439 0.589689 0.636880 0.036 Uiso 1 1 calc R U . . .
H22C H 0.645457 0.550780 0.578196 0.036 Uiso 1 1 calc R U . . .
C35 C 0.76914(3) 0.98738(8) 0.29293(5) 0.02178(15) Uani 1 1 d . . . . .
H35A H 0.779450 0.922139 0.327827 0.033 Uiso 1 1 calc R U . . .
H35B H 0.790006 1.026819 0.282592 0.033 Uiso 1 1 calc R U . . .
H35C H 0.750819 0.953965 0.248262 0.033 Uiso 1 1 calc R U . . .
C23 C 0.55870(3) 0.49551(10) 0.58158(5) 0.02456(17) Uani 1 1 d . . . . .
H23A H 0.532579 0.494139 0.546325 0.037 Uiso 1 1 calc R U . . .
H23B H 0.560866 0.558386 0.617572 0.037 Uiso 1 1 calc R U . . .
H23C H 0.564785 0.416852 0.605571 0.037 Uiso 1 1 calc R U . . .
C36 C 0.73149(3) 1.17931(9) 0.26793(6) 0.02521(17) Uani 1 1 d . . . . .
H36A H 0.712375 1.143360 0.225096 0.038 Uiso 1 1 calc R U . . .
H36B H 0.751662 1.216866 0.254490 0.038 Uiso 1 1 calc R U . . .
H36C H 0.719346 1.240684 0.288103 0.038 Uiso 1 1 calc R U . . .
C43 C 0.51352(3) 0.57710(9) 0.31469(5) 0.02372(16) Uani 1 1 d . . . . .
H43 H 0.522743 0.534591 0.359163 0.028 Uiso 1 1 calc R U . . .
C44 C 0.51364(3) 0.70275(9) 0.31471(5) 0.02441(16) Uani 1 1 d . . . . .
H44 H 0.523077 0.745450 0.359095 0.029 Uiso 1 1 calc R U . . .
C21 C 0.57547(3) 0.64681(9) 0.50696(5) 0.02538(17) Uani 1 1 d . . . . .
H21A H 0.592669 0.668366 0.481533 0.038 Uiso 1 1 calc R U . . .
H21B H 0.577390 0.707542 0.543999 0.038 Uiso 1 1 calc R U . . .
H21C H 0.549163 0.643729 0.472526 0.038 Uiso 1 1 calc R U . . .
C32 C 0.65904(3) 0.97125(11) 0.52179(6) 0.0305(2) Uani 1 1 d . . . . .
H32A H 0.655964 1.056853 0.508485 0.046 Uiso 1 1 calc R U . . .
H32B H 0.661496 0.962255 0.572369 0.046 Uiso 1 1 calc R U . . .
H32C H 0.636695 0.926107 0.491013 0.046 Uiso 1 1 calc R U . . .
C37 C 0.77900(3) 1.13829(9) 0.39056(6) 0.02548(18) Uani 1 1 d . . . . .
H37A H 0.766580 1.195003 0.413099 0.038 Uiso 1 1 calc R U . . .
H37B H 0.797696 1.181617 0.375535 0.038 Uiso 1 1 calc R U . . .
H37C H 0.791977 1.075245 0.425298 0.038 Uiso 1 1 calc R U . . .
C31 C 0.70106(3) 0.78883(10) 0.53547(5) 0.02828(19) Uani 1 1 d . . . . .
H31A H 0.678116 0.742369 0.508820 0.042 Uiso 1 1 calc R U . . .
H31B H 0.705933 0.783451 0.587278 0.042 Uiso 1 1 calc R U . . .
H31C H 0.722935 0.755986 0.525497 0.042 Uiso 1 1 calc R U . . .
C19 C 0.54731(3) 0.05243(11) 0.49424(7) 0.0335(2) Uani 1 1 d . . . . .
H19A H 0.574131 0.029439 0.506778 0.050 Uiso 1 1 calc R U . . .
H19B H 0.531709 -0.020370 0.489141 0.050 Uiso 1 1 calc R U . . .
H19C H 0.544623 0.103583 0.532437 0.050 Uiso 1 1 calc R U . . .
C33 C 0.72941(4) 0.99194(13) 0.56264(6) 0.0362(3) Uani 1 1 d . . . . .
H33A H 0.752991 0.959520 0.559133 0.054 Uiso 1 1 calc R U . . .
H33B H 0.730181 0.983596 0.612299 0.054 Uiso 1 1 calc R U . . .
H33C H 0.726957 1.077463 0.549097 0.054 Uiso 1 1 calc R U . . .
C41 C 0.500000 0.37713(15) 0.250000 0.0348(3) Uani 1 2 d S T P . .
H41A H 0.526150 0.347638 0.273628 0.052 Uiso 0.5 1 calc R U P A -1
H41B H 0.489865 0.347637 0.200190 0.052 Uiso 0.5 1 calc R U P A -1
H41C H 0.483985 0.347638 0.276182 0.052 Uiso 0.5 1 calc R U P A -1
C18 C 0.49268(4) 0.16594(14) 0.40538(8) 0.0405(3) Uani 1 1 d . . . . .
H18A H 0.491538 0.218179 0.444411 0.061 Uiso 1 1 calc R U . . .
H18B H 0.475944 0.096062 0.400747 0.061 Uiso 1 1 calc R U . . .
H18C H 0.484270 0.211297 0.360001 0.061 Uiso 1 1 calc R U . . .
C17 C 0.53435(6) 0.03502(15) 0.36356(9) 0.0572(5) Uani 1 1 d . . . . .
H17A H 0.525862 0.077010 0.317045 0.086 Uiso 1 1 calc R U . . .
H17B H 0.517159 -0.032717 0.361328 0.086 Uiso 1 1 calc R U . . .
H17C H 0.560338 0.004565 0.374387 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.8628(7) . ?
Fe1 O2 1.8663(7) . ?
Fe1 C6 2.4907(8) . ?
Fe1 C3 2.5006(8) . ?
Fe1 C2 2.4873(8) . ?
Fe1 C1 2.4903(8) . ?
O1 C11 1.3488(10) . ?
O2 C24 1.3498(10) . ?
C25 C38 1.5388(11) . ?
C25 C26 1.3917(11) . ?
C25 C24 1.4208(11) . ?
C38 C3 1.5285(12) . ?
C38 C39 1.5430(12) . ?
C38 C40 1.5385(13) . ?
C12 C20 1.5415(12) . ?
C12 C11 1.4227(11) . ?
C12 C13 1.3956(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.3973(12) . ?
C6 C5 1.4041(11) . ?
C6 C7 1.5273(12) . ?
C6 C1 1.4042(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.3932(11) . ?
C28 C29 1.4017(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.3973(12) . ?
C27 C34 1.5319(11) . ?
C10 C11 1.4163(11) . ?
C10 C15 1.3949(12) . ?
C10 C7 1.5387(11) . ?
C24 C29 1.4134(11) . ?
C20 C22 1.5401(13) . ?
C20 C23 1.5383(12) . ?
C20 C21 1.5385(13) . ?
C14 C15 1.3915(12) . ?
C14 C13 1.3960(13) . ?
C14 C16 1.5296(13) . ?
C15 H15 0.9500 . ?
C7 C9 1.5432(12) . ?
C7 C8 1.5411(13) . ?
C30 C29 1.5401(11) . ?
C30 C32 1.5375(14) . ?
C30 C31 1.5398(15) . ?
C30 C33 1.5344(14) . ?
C3 C2 1.4039(11) . ?
C3 C4 1.4057(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.3998(12) . ?
C34 C35 1.5404(12) . ?
C34 C36 1.5376(13) . ?
C34 C37 1.5313(13) . ?
C13 H13 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C1 H1 0.9500 . ?
C16 C19 1.5384(16) . ?
C16 C18 1.5364(17) . ?
C16 C17 1.5254(17) . ?
C42 C43 1.3946(12) 2_655 ?
C42 C43 1.3947(12) . ?
C42 C41 1.505(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.3905(12) . ?
C45 C44 1.3905(12) 2_655 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.3917(15) . ?
C44 H44 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 O2 133.76(3) . . ?
O1 Fe1 C6 79.13(3) . . ?
O1 Fe1 C3 148.40(3) . . ?
O1 Fe1 C2 123.25(3) . . ?
O1 Fe1 C1 92.18(3) . . ?
O2 Fe1 C6 146.96(3) . . ?
O2 Fe1 C3 77.71(3) . . ?
O2 Fe1 C2 95.81(3) . . ?
O2 Fe1 C1 128.28(3) . . ?
C6 Fe1 C3 69.72(3) . . ?
C2 Fe1 C6 58.89(3) . . ?
C2 Fe1 C3 32.69(3) . . ?
C2 Fe1 C1 32.67(3) . . ?
C1 Fe1 C6 32.75(3) . . ?
C1 Fe1 C3 58.47(3) . . ?
C11 O1 Fe1 129.56(6) . . ?
C24 O2 Fe1 125.18(5) . . ?
C26 C25 C38 121.34(7) . . ?
C26 C25 C24 119.14(7) . . ?
C24 C25 C38 119.47(7) . . ?
C25 C38 C39 112.84(7) . . ?
C3 C38 C25 107.75(7) . . ?
C3 C38 C39 106.57(7) . . ?
C3 C38 C40 112.59(7) . . ?
C40 C38 C25 109.35(7) . . ?
C40 C38 C39 107.80(7) . . ?
C11 C12 C20 121.34(7) . . ?
C13 C12 C20 120.86(7) . . ?
C13 C12 C11 117.77(7) . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.26(7) . . ?
C27 C26 H26 118.9 . . ?
C5 C6 Fe1 76.49(5) . . ?
C5 C6 C7 122.83(7) . . ?
C7 C6 Fe1 117.67(5) . . ?
C1 C6 Fe1 73.61(5) . . ?
C1 C6 C5 117.36(7) . . ?
C1 C6 C7 119.76(7) . . ?
C27 C28 H28 118.4 . . ?
C27 C28 C29 123.24(8) . . ?
C29 C28 H28 118.4 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.88(7) . . ?
C4 C5 H5 119.6 . . ?
C26 C27 C34 119.63(7) . . ?
C28 C27 C26 117.37(7) . . ?
C28 C27 C34 122.90(7) . . ?
C11 C10 C7 120.70(7) . . ?
C15 C10 C11 119.19(7) . . ?
C15 C10 C7 120.02(7) . . ?
O2 C24 C25 119.88(7) . . ?
O2 C24 C29 120.14(7) . . ?
C29 C24 C25 119.97(7) . . ?
C22 C20 C12 109.60(7) . . ?
C23 C20 C12 111.92(7) . . ?
C23 C20 C22 107.34(7) . . ?
C23 C20 C21 106.31(8) . . ?
C21 C20 C12 111.70(7) . . ?
C21 C20 C22 109.83(8) . . ?
C15 C14 C13 117.58(8) . . ?
C15 C14 C16 122.12(8) . . ?
C13 C14 C16 120.28(8) . . ?
O1 C11 C12 119.59(7) . . ?
O1 C11 C10 120.43(7) . . ?
C10 C11 C12 119.98(7) . . ?
C10 C15 H15 118.9 . . ?
C14 C15 C10 122.15(8) . . ?
C14 C15 H15 118.9 . . ?
C6 C7 C10 109.70(6) . . ?
C6 C7 C9 106.27(7) . . ?
C6 C7 C8 112.08(7) . . ?
C10 C7 C9 113.02(7) . . ?
C10 C7 C8 107.93(7) . . ?
C8 C7 C9 107.89(7) . . ?
C32 C30 C29 110.24(8) . . ?
C32 C30 C31 109.75(8) . . ?
C31 C30 C29 111.11(7) . . ?
C33 C30 C29 111.40(7) . . ?
C33 C30 C32 107.63(9) . . ?
C33 C30 C31 106.58(9) . . ?
C38 C3 Fe1 117.76(5) . . ?
C2 C3 Fe1 73.13(5) . . ?
C2 C3 C38 123.72(7) . . ?
C2 C3 C4 117.41(7) . . ?
C4 C3 Fe1 76.36(5) . . ?
C4 C3 C38 118.79(7) . . ?
Fe1 C2 H2 124.0 . . ?
C3 C2 Fe1 74.17(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 Fe1 73.78(5) . . ?
C1 C2 C3 120.77(7) . . ?
C1 C2 H2 119.6 . . ?
C28 C29 C24 118.00(7) . . ?
C28 C29 C30 121.06(7) . . ?
C24 C29 C30 120.93(7) . . ?
C27 C34 C35 108.54(7) . . ?
C27 C34 C36 110.54(7) . . ?
C36 C34 C35 108.74(7) . . ?
C37 C34 C27 112.35(7) . . ?
C37 C34 C35 107.99(8) . . ?
C37 C34 C36 108.59(8) . . ?
C12 C13 C14 123.32(7) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Fe1 C1 H1 125.3 . . ?
C6 C1 Fe1 73.64(5) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 Fe1 73.55(5) . . ?
C2 C1 C6 121.55(7) . . ?
C2 C1 H1 119.2 . . ?
C14 C16 C19 108.86(9) . . ?
C14 C16 C18 110.29(9) . . ?
C18 C16 C19 109.57(9) . . ?
C17 C16 C14 112.28(8) . . ?
C17 C16 C19 107.45(12) . . ?
C17 C16 C18 108.33(12) . . ?
C43 C42 C43 118.81(12) 2_655 . ?
C43 C42 C41 120.59(6) 2_655 . ?
C43 C42 C41 120.59(6) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 C3 121.53(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 H45 120.3 2_655 . ?
C44 C45 C44 119.49(13) . 2_655 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.61(9) . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 120.24(9) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C11 C12 -115.30(8) . . . . ?
Fe1 O1 C11 C10 65.40(11) . . . . ?
Fe1 O2 C24 C25 73.55(10) . . . . ?
Fe1 O2 C24 C29 -105.34(8) . . . . ?
Fe1 C6 C5 C4 -57.73(7) . . . . ?
Fe1 C6 C7 C10 44.62(8) . . . . ?
Fe1 C6 C7 C9 167.11(5) . . . . ?
Fe1 C6 C7 C8 -75.26(7) . . . . ?
Fe1 C6 C1 C2 58.23(7) . . . . ?
Fe1 C3 C2 C1 -59.56(7) . . . . ?
Fe1 C3 C4 C5 56.73(7) . . . . ?
Fe1 C2 C1 C6 -58.27(7) . . . . ?
O1 Fe1 O2 C24 125.15(6) . . . . ?
O2 Fe1 O1 C11 130.58(7) . . . . ?
O2 C24 C29 C28 177.65(8) . . . . ?
O2 C24 C29 C30 -1.03(12) . . . . ?
C25 C38 C3 Fe1 46.67(8) . . . . ?
C25 C38 C3 C2 134.21(8) . . . . ?
C25 C38 C3 C4 -42.48(9) . . . . ?
C25 C26 C27 C28 -0.81(13) . . . . ?
C25 C26 C27 C34 175.60(8) . . . . ?
C25 C24 C29 C28 -1.23(12) . . . . ?
C25 C24 C29 C30 -179.92(8) . . . . ?
C38 C25 C26 C27 -177.57(8) . . . . ?
C38 C25 C24 O2 -0.22(12) . . . . ?
C38 C25 C24 C29 178.66(8) . . . . ?
C38 C3 C2 Fe1 -112.51(7) . . . . ?
C38 C3 C2 C1 -172.07(7) . . . . ?
C38 C3 C4 C5 171.16(7) . . . . ?
C26 C25 C38 C3 124.35(8) . . . . ?
C26 C25 C38 C39 6.98(12) . . . . ?
C26 C25 C38 C40 -112.98(9) . . . . ?
C26 C25 C24 O2 -177.71(8) . . . . ?
C26 C25 C24 C29 1.18(12) . . . . ?
C26 C27 C34 C35 -62.61(10) . . . . ?
C26 C27 C34 C36 56.57(10) . . . . ?
C26 C27 C34 C37 178.05(8) . . . . ?
C6 Fe1 O1 C11 -53.10(7) . . . . ?
C6 Fe1 O2 C24 -48.22(9) . . . . ?
C6 C5 C4 C3 0.66(12) . . . . ?
C28 C27 C34 C35 113.60(9) . . . . ?
C28 C27 C34 C36 -127.23(9) . . . . ?
C28 C27 C34 C37 -5.75(12) . . . . ?
C5 C6 C7 C10 136.01(8) . . . . ?
C5 C6 C7 C9 -101.49(9) . . . . ?
C5 C6 C7 C8 16.13(11) . . . . ?
C5 C6 C1 Fe1 -64.76(6) . . . . ?
C5 C6 C1 C2 -6.53(12) . . . . ?
C27 C28 C29 C24 0.27(13) . . . . ?
C27 C28 C29 C30 178.95(8) . . . . ?
C24 C25 C38 C3 -53.08(10) . . . . ?
C24 C25 C38 C39 -170.45(8) . . . . ?
C24 C25 C38 C40 69.59(10) . . . . ?
C24 C25 C26 C27 -0.13(13) . . . . ?
C20 C12 C11 O1 -2.04(12) . . . . ?
C20 C12 C11 C10 177.26(8) . . . . ?
C20 C12 C13 C14 -177.56(8) . . . . ?
C11 C12 C20 C22 -59.81(10) . . . . ?
C11 C12 C20 C23 -178.78(8) . . . . ?
C11 C12 C20 C21 62.14(11) . . . . ?
C11 C12 C13 C14 0.59(13) . . . . ?
C11 C10 C15 C14 0.88(13) . . . . ?
C11 C10 C7 C6 -51.53(10) . . . . ?
C11 C10 C7 C9 -169.93(8) . . . . ?
C11 C10 C7 C8 70.84(10) . . . . ?
C15 C10 C11 O1 179.48(8) . . . . ?
C15 C10 C11 C12 0.18(12) . . . . ?
C15 C10 C7 C6 131.90(8) . . . . ?
C15 C10 C7 C9 13.50(11) . . . . ?
C15 C10 C7 C8 -105.73(9) . . . . ?
C15 C14 C13 C12 0.42(14) . . . . ?
C15 C14 C16 C19 112.24(11) . . . . ?
C15 C14 C16 C18 -127.52(11) . . . . ?
C15 C14 C16 C17 -6.61(16) . . . . ?
C7 C6 C5 C4 -172.15(7) . . . . ?
C7 C6 C1 Fe1 112.92(7) . . . . ?
C7 C6 C1 C2 171.15(7) . . . . ?
C7 C10 C11 O1 2.88(12) . . . . ?
C7 C10 C11 C12 -176.42(8) . . . . ?
C7 C10 C15 C14 177.50(8) . . . . ?
C3 Fe1 O1 C11 -43.39(10) . . . . ?
C3 Fe1 O2 C24 -58.08(6) . . . . ?
C3 C2 C1 Fe1 59.75(7) . . . . ?
C3 C2 C1 C6 1.48(12) . . . . ?
C2 Fe1 O1 C11 -12.13(8) . . . . ?
C2 Fe1 O2 C24 -85.47(7) . . . . ?
C2 C3 C4 C5 -5.74(12) . . . . ?
C29 C28 C27 C26 0.74(13) . . . . ?
C29 C28 C27 C34 -175.54(8) . . . . ?
C13 C12 C20 C22 118.27(9) . . . . ?
C13 C12 C20 C23 -0.70(11) . . . . ?
C13 C12 C20 C21 -119.77(9) . . . . ?
C13 C12 C11 O1 179.81(8) . . . . ?
C13 C12 C11 C10 -0.88(12) . . . . ?
C13 C14 C15 C10 -1.17(14) . . . . ?
C13 C14 C16 C19 -65.93(12) . . . . ?
C13 C14 C16 C18 54.31(13) . . . . ?
C13 C14 C16 C17 175.23(13) . . . . ?
C39 C38 C3 Fe1 168.03(5) . . . . ?
C39 C38 C3 C2 -104.43(9) . . . . ?
C39 C38 C3 C4 78.88(9) . . . . ?
C1 Fe1 O1 C11 -22.91(7) . . . . ?
C1 Fe1 O2 C24 -89.48(7) . . . . ?
C1 C6 C5 C4 5.45(11) . . . . ?
C1 C6 C7 C10 -41.53(10) . . . . ?
C1 C6 C7 C9 80.97(9) . . . . ?
C1 C6 C7 C8 -161.41(7) . . . . ?
C16 C14 C15 C10 -179.38(9) . . . . ?
C16 C14 C13 C12 178.67(9) . . . . ?
C42 C43 C44 C45 0.41(13) . . . . ?
C4 C3 C2 Fe1 64.22(6) . . . . ?
C4 C3 C2 C1 4.66(11) . . . . ?
C40 C38 C3 Fe1 -73.99(8) . . . . ?
C40 C38 C3 C2 13.55(11) . . . . ?
C40 C38 C3 C4 -163.14(7) . . . . ?
C43 C42 C43 C44 -0.20(7) 2_655 . . . ?
C44 C45 C44 C43 -0.20(7) 2_655 . . . ?
C32 C30 C29 C28 121.75(9) . . . . ?
C32 C30 C29 C24 -59.61(11) . . . . ?
C31 C30 C29 C28 -116.35(9) . . . . ?
C31 C30 C29 C24 62.29(11) . . . . ?
C33 C30 C29 C28 2.33(13) . . . . ?
C33 C30 C29 C24 -179.03(10) . . . . ?
C41 C42 C43 C44 179.80(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_2ni
_database_code_depnum_ccdc_archive 'CCDC 2413655'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tsoureas'
;National and Kapodistrian University of Athens, Department of Chemistry
Greece
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ALERT_3_C_2ni.cif   
;
PROBLEM: PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low 
RESPONSE: Due to partial sample decomposition of the crystal in the X-ray beam some frames containing very little data had to be
excluded resulting in a reduction of the data completeness.
;
# end Validation Reply Form
_audit_creation_date             2025-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            2-Ni
_chemical_name_systematic        2_Ni
_chemical_formula_moiety         'C40 H56 Ni O2, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H63 Ni O2'
_chemical_formula_weight         670.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5754(10)
_cell_length_b                   13.2838(10)
_cell_length_c                   14.3962(12)
_cell_angle_alpha                84.035(7)
_cell_angle_beta                 84.047(7)
_cell_angle_gamma                72.058(8)
_cell_volume                     1908.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9860
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.76506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23356
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         4.407
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4665
_reflns_number_total             6630
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIFF 2008'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+1.5028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1C-C1D
 1.5 with sigma of 0.02
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
 C1A-C1C \\sim C1D-C1B
 with sigma of 0.02
 C1D-C1F \\sim C1C-C1E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C1A, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5)
 H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB)
6.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C11(H11), C13(H13), C31(H31), C33(H33)
6.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3170(4) 0.4360(3) 0.3101(2) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.2989(3) 0.3666(3) 0.2473(3) 0.0321(8) Uani 1 1 d . . . . .
H2 H 0.357484 0.349893 0.192641 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2498(4) 0.4386(3) 0.4003(2) 0.0321(8) Uani 1 1 d . . . . .
H3 H 0.273646 0.473673 0.446876 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1491(4) 0.3907(3) 0.4225(2) 0.0329(8) Uani 1 1 d . . . . .
H4 H 0.107879 0.389994 0.484269 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1092(4) 0.3432(3) 0.3517(2) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.1942(4) 0.3238(3) 0.2673(3) 0.0338(8) Uani 1 1 d . . . . .
H6 H 0.178435 0.280493 0.223987 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4050(4) 0.5083(3) 0.2826(3) 0.0324(8) Uani 1 1 d . . . . .
C8 C 0.5381(4) 0.4540(3) 0.3260(3) 0.0391(9) Uani 1 1 d . . . . .
H8A H 0.597863 0.497849 0.310107 0.059 Uiso 1 1 calc R U . . .
H8B H 0.522302 0.445307 0.394281 0.059 Uiso 1 1 calc R U . . .
H8C H 0.579045 0.384252 0.301498 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4324(4) 0.5199(3) 0.1753(3) 0.0383(9) Uani 1 1 d . . . . .
H9A H 0.488800 0.566488 0.159200 0.058 Uiso 1 1 calc R U . . .
H9B H 0.478020 0.449990 0.152257 0.058 Uiso 1 1 calc R U . . .
H9C H 0.347794 0.550756 0.146131 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3331(3) 0.6191(3) 0.3163(2) 0.0317(8) Uani 1 1 d . . . . .
C11 C 0.3996(4) 0.6722(3) 0.3630(3) 0.0363(9) Uani 1 1 d . . . . .
H11 H 0.488494 0.636322 0.378027 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3415(4) 0.7747(3) 0.3884(3) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.2112(4) 0.8258(3) 0.3649(3) 0.0345(8) Uani 1 1 d . . . . .
H13 H 0.170857 0.897001 0.380499 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1371(4) 0.7776(3) 0.3196(2) 0.0309(8) Uani 1 1 d . . . . .
C15 C 0.1994(4) 0.6724(3) 0.2947(2) 0.0325(8) Uani 1 1 d . . . . .
C16 C 0.4163(4) 0.8342(3) 0.4380(3) 0.0392(9) Uani 1 1 d . . . . .
C17 C 0.3401(5) 0.8677(5) 0.5303(4) 0.0702(16) Uani 1 1 d . . . . .
H17A H 0.331489 0.804788 0.569309 0.105 Uiso 1 1 calc R U . . .
H17B H 0.388291 0.904108 0.562743 0.105 Uiso 1 1 calc R U . . .
H17C H 0.251240 0.915776 0.518584 0.105 Uiso 1 1 calc R U . . .
C18 C 0.5565(5) 0.7630(4) 0.4599(4) 0.0560(12) Uani 1 1 d . . . . .
H18A H 0.608651 0.739844 0.401405 0.084 Uiso 1 1 calc R U . . .
H18B H 0.600929 0.802906 0.491719 0.084 Uiso 1 1 calc R U . . .
H18C H 0.549383 0.700732 0.500553 0.084 Uiso 1 1 calc R U . . .
C19 C 0.4327(7) 0.9288(5) 0.3745(5) 0.0809(19) Uani 1 1 d . . . . .
H19A H 0.482255 0.904244 0.315585 0.121 Uiso 1 1 calc R U . . .
H19B H 0.344633 0.977478 0.361373 0.121 Uiso 1 1 calc R U . . .
H19C H 0.481684 0.965810 0.405532 0.121 Uiso 1 1 calc R U . . .
C20 C -0.0524(4) 0.9507(3) 0.3288(3) 0.0390(9) Uani 1 1 d . . . . .
H20A H -0.143431 0.986564 0.311330 0.058 Uiso 1 1 calc R U . . .
H20B H -0.050809 0.946038 0.397083 0.058 Uiso 1 1 calc R U . . .
H20C H 0.006960 0.990970 0.299889 0.058 Uiso 1 1 calc R U . . .
C21 C -0.0107(4) 0.8498(3) 0.1873(3) 0.0382(9) Uani 1 1 d . . . . .
H21A H -0.101704 0.888731 0.171380 0.057 Uiso 1 1 calc R U . . .
H21B H 0.050449 0.888696 0.158798 0.057 Uiso 1 1 calc R U . . .
H21C H 0.015562 0.779206 0.163494 0.057 Uiso 1 1 calc R U . . .
C22 C -0.0051(4) 0.8384(3) 0.2945(2) 0.0324(8) Uani 1 1 d . . . . .
C23 C -0.1045(4) 0.7811(3) 0.3405(3) 0.0355(8) Uani 1 1 d . . . . .
H23A H -0.194667 0.821307 0.323605 0.053 Uiso 1 1 calc R U . . .
H23B H -0.080427 0.709787 0.318516 0.053 Uiso 1 1 calc R U . . .
H23C H -0.101824 0.775826 0.408730 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0728(4) 0.6292(3) 0.0705(3) 0.0395(9) Uani 1 1 d . . . . .
H24A H -0.093234 0.702507 0.042861 0.059 Uiso 1 1 calc R U . . .
H24B H -0.023332 0.621678 0.126053 0.059 Uiso 1 1 calc R U . . .
H24C H -0.018676 0.580886 0.024630 0.059 Uiso 1 1 calc R U . . .
C25 C -0.2030(4) 0.6021(3) 0.0988(3) 0.0329(8) Uani 1 1 d . . . . .
C26 C -0.2905(4) 0.6806(3) 0.1686(3) 0.0392(9) Uani 1 1 d . . . . .
H26A H -0.373661 0.663142 0.186586 0.059 Uiso 1 1 calc R U . . .
H26B H -0.242487 0.675353 0.224420 0.059 Uiso 1 1 calc R U . . .
H26C H -0.310833 0.753026 0.138981 0.059 Uiso 1 1 calc R U . . .
C27 C -0.2776(4) 0.6192(3) 0.0091(3) 0.0391(9) Uani 1 1 d . . . . .
H27A H -0.361901 0.602702 0.023936 0.059 Uiso 1 1 calc R U . . .
H27B H -0.295745 0.693322 -0.016033 0.059 Uiso 1 1 calc R U . . .
H27C H -0.222434 0.572506 -0.037675 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1748(3) 0.4873(3) 0.1427(2) 0.0283(7) Uani 1 1 d . . . . .
C29 C -0.1067(3) 0.4537(3) 0.2258(2) 0.0304(8) Uani 1 1 d . . . . .
C30 C -0.0852(3) 0.3484(3) 0.2653(2) 0.0278(7) Uani 1 1 d . . . . .
C31 C -0.1282(4) 0.2784(3) 0.2213(2) 0.0312(8) Uani 1 1 d . . . . .
H31 H -0.113253 0.207872 0.248546 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1927(3) 0.3074(3) 0.1384(2) 0.0300(8) Uani 1 1 d . . . . .
C33 C -0.2154(3) 0.4116(3) 0.1025(2) 0.0309(8) Uani 1 1 d . . . . .
H33 H -0.261519 0.433341 0.047124 0.037 Uiso 1 1 calc R U . . .
C34 C -0.3001(4) 0.2702(3) 0.0014(3) 0.0434(10) Uani 1 1 d . . . . .
H34A H -0.324779 0.214875 -0.025885 0.065 Uiso 1 1 calc R U . . .
H34B H -0.380329 0.329316 0.014718 0.065 Uiso 1 1 calc R U . . .
H34C H -0.237928 0.295653 -0.043001 0.065 Uiso 1 1 calc R U . . .
C35 C -0.2339(4) 0.2246(3) 0.0919(3) 0.0346(8) Uani 1 1 d . . . . .
C36 C -0.1096(4) 0.1316(3) 0.0687(3) 0.0401(9) Uani 1 1 d . . . . .
H36A H -0.065397 0.101070 0.126192 0.060 Uiso 1 1 calc R U . . .
H36B H -0.135946 0.077159 0.041453 0.060 Uiso 1 1 calc R U . . .
H36C H -0.048017 0.157124 0.023800 0.060 Uiso 1 1 calc R U . . .
C37 C -0.3318(4) 0.1826(4) 0.1598(3) 0.0436(10) Uani 1 1 d . . . . .
H37A H -0.290151 0.153011 0.218356 0.065 Uiso 1 1 calc R U . . .
H37B H -0.413043 0.240816 0.172925 0.065 Uiso 1 1 calc R U . . .
H37C H -0.354363 0.127054 0.131307 0.065 Uiso 1 1 calc R U . . .
C38 C 0.0178(4) 0.1937(3) 0.3848(3) 0.0374(9) Uani 1 1 d . . . . .
H38A H -0.062449 0.170756 0.390681 0.056 Uiso 1 1 calc R U . . .
H38B H 0.080593 0.156631 0.335521 0.056 Uiso 1 1 calc R U . . .
H38C H 0.059660 0.177055 0.444448 0.056 Uiso 1 1 calc R U . . .
C39 C -0.0202(4) 0.3139(3) 0.3595(2) 0.0306(8) Uani 1 1 d . . . . .
C40 C -0.1197(4) 0.3709(3) 0.4366(3) 0.0340(8) Uani 1 1 d . . . . .
H40A H -0.201359 0.350173 0.439544 0.051 Uiso 1 1 calc R U . . .
H40B H -0.080144 0.351131 0.497046 0.051 Uiso 1 1 calc R U . . .
H40C H -0.141069 0.447846 0.422611 0.051 Uiso 1 1 calc R U . . .
O1 O 0.1312(2) 0.6256(2) 0.24758(17) 0.0350(6) Uani 1 1 d . . . . .
O2 O -0.0656(2) 0.52486(19) 0.26709(17) 0.0327(6) Uani 1 1 d . . . . .
Ni1 Ni 0.11302(6) 0.49257(5) 0.29101(4) 0.0356(2) Uani 1 1 d . . . . .
C1A C 0.244(2) 0.063(2) 0.1460(15) 0.118(8) Uani 0.5 1 d D U P A -1
H1AA H 0.150497 0.095806 0.134030 0.177 Uiso 0.5 1 calc R U P A -1
H1AB H 0.271943 0.106571 0.185869 0.177 Uiso 0.5 1 calc R U P A -1
H1AC H 0.256093 -0.008085 0.177607 0.177 Uiso 0.5 1 calc R U P A -1
C1B C 0.3257(12) 0.0541(12) 0.0577(11) 0.108(4) Uani 0.5 1 d D U P A -1
H1BA H 0.274227 0.035125 0.012285 0.129 Uiso 0.5 1 calc R U P A -1
H1BB H 0.329273 0.126666 0.036927 0.129 Uiso 0.5 1 calc R U P A -1
C1C C 0.4607(13) -0.0152(13) 0.0447(10) 0.087(4) Uani 0.5 1 d D U P A -1
H1CA H 0.495412 -0.016960 0.106371 0.105 Uiso 0.5 1 calc R U P A -1
H1CB H 0.447017 -0.085419 0.043471 0.105 Uiso 0.5 1 calc R U P A -1
C1D C 0.5723(12) -0.0235(12) -0.0157(7) 0.070(3) Uani 0.5 1 d D U P A -1
H1DA H 0.629212 -0.095991 0.002482 0.084 Uiso 0.5 1 calc R U P A -1
H1DB H 0.613381 0.024274 0.009942 0.084 Uiso 0.5 1 calc R U P A -1
C1E C 0.6103(10) -0.0124(16) -0.1146(7) 0.105(5) Uani 0.5 1 d D U P A -1
H1EA H 0.563608 0.061614 -0.136609 0.126 Uiso 0.5 1 calc R U P A -1
H1EB H 0.571724 -0.058359 -0.145286 0.126 Uiso 0.5 1 calc R U P A -1
C1F C 0.7478(11) -0.0341(18) -0.1526(9) 0.060(4) Uani 0.5 1 d D U P A -1
H1FA H 0.751419 -0.030842 -0.221084 0.090 Uiso 0.5 1 calc R U P A -1
H1FB H 0.799736 -0.104960 -0.128621 0.090 Uiso 0.5 1 calc R U P A -1
H1FC H 0.785150 0.018989 -0.133663 0.090 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.422(5) . ?
C1 C3 1.413(5) . ?
C1 C7 1.530(5) . ?
C1 Ni1 2.092(4) . ?
C2 H2 0.9500 . ?
C2 C6 1.386(5) . ?
C2 Ni1 2.235(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C3 Ni1 2.164(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(5) . ?
C4 Ni1 2.204(4) . ?
C5 C6 1.430(5) . ?
C5 C39 1.525(5) . ?
C5 Ni1 2.093(4) . ?
C6 H6 0.9500 . ?
C6 Ni1 2.189(4) . ?
C7 C8 1.535(5) . ?
C7 C9 1.543(5) . ?
C7 C10 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.395(5) . ?
C10 C15 1.424(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 C13 1.395(5) . ?
C12 C16 1.542(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(5) . ?
C14 C15 1.415(5) . ?
C14 C22 1.532(5) . ?
C15 O1 1.354(4) . ?
C16 C17 1.514(6) . ?
C16 C18 1.538(6) . ?
C16 C19 1.519(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C22 1.536(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.541(5) . ?
C22 C23 1.538(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.533(5) . ?
C25 C26 1.543(5) . ?
C25 C27 1.544(5) . ?
C25 C28 1.540(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.422(5) . ?
C28 C33 1.403(5) . ?
C29 C30 1.413(5) . ?
C29 O2 1.363(4) . ?
C30 C31 1.383(5) . ?
C30 C39 1.546(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(5) . ?
C32 C33 1.383(5) . ?
C32 C35 1.536(5) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.523(5) . ?
C35 C36 1.537(5) . ?
C35 C37 1.540(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.536(5) . ?
C39 C40 1.535(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O1 Ni1 1.872(3) . ?
O2 Ni1 1.864(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.452(11) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.446(10) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.374(7) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C1E 1.444(9) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.452(10) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 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
C2 C1 C7 122.2(3) . . ?
C2 C1 Ni1 76.4(2) . . ?
C3 C1 C2 118.5(3) . . ?
C3 C1 C7 119.4(3) . . ?
C3 C1 Ni1 73.4(2) . . ?
C7 C1 Ni1 119.9(2) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 Ni1 65.4(2) . . ?
C6 C2 C1 118.7(3) . . ?
C6 C2 H2 120.6 . . ?
C6 C2 Ni1 69.9(2) . . ?
Ni1 C2 H2 138.1 . . ?
C1 C3 H3 119.3 . . ?
C1 C3 Ni1 67.9(2) . . ?
C4 C3 C1 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C4 C3 Ni1 73.0(2) . . ?
Ni1 C3 H3 133.1 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 Ni1 69.8(2) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 Ni1 66.6(2) . . ?
Ni1 C4 H4 137.1 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C39 123.8(3) . . ?
C4 C5 Ni1 75.1(2) . . ?
C6 C5 C39 118.3(3) . . ?
C6 C5 Ni1 74.2(2) . . ?
C39 C5 Ni1 119.8(2) . . ?
C2 C6 C5 121.6(3) . . ?
C2 C6 H6 119.2 . . ?
C2 C6 Ni1 73.6(2) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 Ni1 66.9(2) . . ?
Ni1 C6 H6 133.8 . . ?
C1 C7 C8 106.7(3) . . ?
C1 C7 C9 110.8(3) . . ?
C1 C7 C10 109.3(3) . . ?
C8 C7 C9 108.4(3) . . ?
C8 C7 C10 113.5(3) . . ?
C10 C7 C9 108.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 121.0(3) . . ?
C11 C10 C15 118.6(3) . . ?
C15 C10 C7 120.2(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(4) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 117.4(3) . . ?
C11 C12 C16 122.7(3) . . ?
C13 C12 C16 119.9(4) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.3(4) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C22 120.9(3) . . ?
C15 C14 C22 121.3(3) . . ?
C14 C15 C10 120.0(3) . . ?
O1 C15 C10 121.1(3) . . ?
O1 C15 C14 118.8(3) . . ?
C17 C16 C12 109.1(3) . . ?
C17 C16 C18 107.4(4) . . ?
C17 C16 C19 111.8(5) . . ?
C18 C16 C12 111.6(3) . . ?
C19 C16 C12 109.5(3) . . ?
C19 C16 C18 107.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C14 C22 C20 112.2(3) . . ?
C14 C22 C21 109.6(3) . . ?
C14 C22 C23 110.8(3) . . ?
C20 C22 C21 107.5(3) . . ?
C20 C22 C23 106.5(3) . . ?
C23 C22 C21 110.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C24 C25 C26 109.5(3) . . ?
C24 C25 C27 106.7(3) . . ?
C24 C25 C28 111.0(3) . . ?
C26 C25 C27 107.7(3) . . ?
C28 C25 C26 110.2(3) . . ?
C28 C25 C27 111.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 121.3(3) . . ?
C33 C28 C25 121.5(3) . . ?
C33 C28 C29 117.2(3) . . ?
C30 C29 C28 119.8(3) . . ?
O2 C29 C28 119.0(3) . . ?
O2 C29 C30 121.2(3) . . ?
C29 C30 C39 119.8(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 C39 120.6(3) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.6(3) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C35 119.7(3) . . ?
C33 C32 C31 116.8(3) . . ?
C33 C32 C35 123.5(3) . . ?
C28 C33 H33 117.9 . . ?
C32 C33 C28 124.2(3) . . ?
C32 C33 H33 117.9 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C32 C35 C36 109.2(3) . . ?
C32 C35 C37 109.6(3) . . ?
C34 C35 C32 112.2(3) . . ?
C34 C35 C36 108.2(3) . . ?
C34 C35 C37 108.8(3) . . ?
C36 C35 C37 108.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C5 C39 C30 108.4(3) . . ?
C5 C39 C38 106.3(3) . . ?
C5 C39 C40 111.8(3) . . ?
C38 C39 C30 113.5(3) . . ?
C40 C39 C30 107.9(3) . . ?
C40 C39 C38 108.9(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C15 O1 Ni1 120.7(2) . . ?
C29 O2 Ni1 119.5(2) . . ?
C1 Ni1 C2 38.18(14) . . ?
C1 Ni1 C3 38.73(14) . . ?
C1 Ni1 C4 69.40(13) . . ?
C1 Ni1 C5 84.69(14) . . ?
C1 Ni1 C6 68.68(14) . . ?
C3 Ni1 C2 67.22(14) . . ?
C3 Ni1 C4 37.21(13) . . ?
C3 Ni1 C6 79.40(14) . . ?
C4 Ni1 C2 79.14(14) . . ?
C5 Ni1 C2 69.10(14) . . ?
C5 Ni1 C3 69.33(14) . . ?
C5 Ni1 C4 38.34(13) . . ?
C5 Ni1 C6 38.92(14) . . ?
C6 Ni1 C2 36.50(13) . . ?
C6 Ni1 C4 67.37(14) . . ?
O1 Ni1 C1 89.88(13) . . ?
O1 Ni1 C2 108.99(12) . . ?
O1 Ni1 C3 103.65(12) . . ?
O1 Ni1 C4 135.14(12) . . ?
O1 Ni1 C5 172.97(12) . . ?
O1 Ni1 C6 141.98(13) . . ?
O2 Ni1 C1 171.95(13) . . ?
O2 Ni1 C2 134.02(12) . . ?
O2 Ni1 C3 143.37(13) . . ?
O2 Ni1 C4 109.44(12) . . ?
O2 Ni1 C5 89.80(12) . . ?
O2 Ni1 C6 103.40(13) . . ?
O2 Ni1 O1 96.05(11) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 106.2 . . ?
C1A C1B H1BB 106.2 . . ?
H1BA C1B H1BB 106.4 . . ?
C1C C1B C1A 124.7(14) . . ?
C1C C1B H1BA 106.2 . . ?
C1C C1B H1BB 106.2 . . ?
C1B C1C H1CA 102.3 . . ?
C1B C1C H1CB 102.3 . . ?
H1CA C1C H1CB 104.9 . . ?
C1D C1C C1B 139.0(14) . . ?
C1D C1C H1CA 102.3 . . ?
C1D C1C H1CB 102.3 . . ?
C1C C1D H1DA 101.9 . . ?
C1C C1D H1DB 101.9 . . ?
C1C C1D C1E 140.4(12) . . ?
H1DA C1D H1DB 104.7 . . ?
C1E C1D H1DA 101.9 . . ?
C1E C1D H1DB 101.9 . . ?
C1D C1E H1EA 106.5 . . ?
C1D C1E H1EB 106.5 . . ?
C1D C1E C1F 123.2(11) . . ?
H1EA C1E H1EB 106.5 . . ?
C1F C1E H1EA 106.5 . . ?
C1F C1E H1EB 106.5 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C6 C5 -3.4(5) . . . . ?
C1 C2 C6 Ni1 45.2(3) . . . . ?
C1 C3 C4 C5 -3.2(5) . . . . ?
C1 C3 C4 Ni1 -49.6(3) . . . . ?
C1 C7 C10 C11 133.4(3) . . . . ?
C1 C7 C10 C15 -50.8(4) . . . . ?
C2 C1 C3 C4 -12.0(5) . . . . ?
C2 C1 C3 Ni1 -63.8(3) . . . . ?
C2 C1 C7 C8 -100.8(4) . . . . ?
C2 C1 C7 C9 17.0(5) . . . . ?
C2 C1 C7 C10 136.1(3) . . . . ?
C3 C1 C2 C6 15.1(5) . . . . ?
C3 C1 C2 Ni1 62.2(3) . . . . ?
C3 C1 C7 C8 80.0(4) . . . . ?
C3 C1 C7 C9 -162.1(3) . . . . ?
C3 C1 C7 C10 -43.0(4) . . . . ?
C3 C4 C5 C6 14.8(5) . . . . ?
C3 C4 C5 C39 -163.9(3) . . . . ?
C3 C4 C5 Ni1 -47.8(3) . . . . ?
C4 C5 C6 C2 -11.6(5) . . . . ?
C4 C5 C6 Ni1 -63.1(3) . . . . ?
C4 C5 C39 C30 136.2(4) . . . . ?
C4 C5 C39 C38 -101.4(4) . . . . ?
C4 C5 C39 C40 17.3(5) . . . . ?
C6 C5 C39 C30 -42.4(4) . . . . ?
C6 C5 C39 C38 79.9(4) . . . . ?
C6 C5 C39 C40 -161.3(3) . . . . ?
C7 C1 C2 C6 -164.1(3) . . . . ?
C7 C1 C2 Ni1 -117.0(3) . . . . ?
C7 C1 C3 C4 167.2(3) . . . . ?
C7 C1 C3 Ni1 115.4(3) . . . . ?
C7 C10 C11 C12 175.2(3) . . . . ?
C7 C10 C15 C14 -175.2(3) . . . . ?
C7 C10 C15 O1 2.6(5) . . . . ?
C8 C7 C10 C11 14.4(5) . . . . ?
C8 C7 C10 C15 -169.8(3) . . . . ?
C9 C7 C10 C11 -105.9(4) . . . . ?
C9 C7 C10 C15 69.9(4) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C10 C11 C12 C16 -178.5(3) . . . . ?
C10 C15 O1 Ni1 54.7(4) . . . . ?
C11 C10 C15 C14 0.7(5) . . . . ?
C11 C10 C15 O1 178.5(3) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C11 C12 C16 C17 -122.1(4) . . . . ?
C11 C12 C16 C18 -3.6(5) . . . . ?
C11 C12 C16 C19 115.3(5) . . . . ?
C12 C13 C14 C15 -1.5(5) . . . . ?
C12 C13 C14 C22 -179.2(3) . . . . ?
C13 C12 C16 C17 60.0(5) . . . . ?
C13 C12 C16 C18 178.5(4) . . . . ?
C13 C12 C16 C19 -62.7(5) . . . . ?
C13 C14 C15 C10 0.3(5) . . . . ?
C13 C14 C15 O1 -177.5(3) . . . . ?
C13 C14 C22 C20 -2.6(5) . . . . ?
C13 C14 C22 C21 116.7(4) . . . . ?
C13 C14 C22 C23 -121.6(4) . . . . ?
C14 C15 O1 Ni1 -127.5(3) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C15 C14 C22 C20 179.8(3) . . . . ?
C15 C14 C22 C21 -60.9(4) . . . . ?
C15 C14 C22 C23 60.8(4) . . . . ?
C15 O1 Ni1 C1 -47.2(3) . . . . ?
C15 O1 Ni1 C2 -80.9(3) . . . . ?
C15 O1 Ni1 C3 -10.6(3) . . . . ?
C15 O1 Ni1 C4 12.8(3) . . . . ?
C15 O1 Ni1 C6 -100.8(3) . . . . ?
C15 O1 Ni1 O2 138.3(3) . . . . ?
C16 C12 C13 C14 179.7(3) . . . . ?
C22 C14 C15 C10 178.0(3) . . . . ?
C22 C14 C15 O1 0.1(5) . . . . ?
C24 C25 C28 C29 61.0(4) . . . . ?
C24 C25 C28 C33 -119.1(4) . . . . ?
C25 C28 C29 C30 178.6(3) . . . . ?
C25 C28 C29 O2 -0.1(5) . . . . ?
C25 C28 C33 C32 179.8(3) . . . . ?
C26 C25 C28 C29 -60.5(4) . . . . ?
C26 C25 C28 C33 119.3(4) . . . . ?
C27 C25 C28 C29 179.9(3) . . . . ?
C27 C25 C28 C33 -0.3(5) . . . . ?
C28 C29 C30 C31 1.4(5) . . . . ?
C28 C29 C30 C39 -175.6(3) . . . . ?
C28 C29 O2 Ni1 -125.3(3) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C29 C30 C39 C5 -52.5(4) . . . . ?
C29 C30 C39 C38 -170.3(3) . . . . ?
C29 C30 C39 C40 68.8(4) . . . . ?
C29 O2 Ni1 C2 11.6(3) . . . . ?
C29 O2 Ni1 C3 -101.8(3) . . . . ?
C29 O2 Ni1 C4 -82.1(3) . . . . ?
C29 O2 Ni1 C5 -48.5(2) . . . . ?
C29 O2 Ni1 C6 -11.7(3) . . . . ?
C29 O2 Ni1 O1 135.4(2) . . . . ?
C30 C29 O2 Ni1 55.9(4) . . . . ?
C30 C31 C32 C33 -1.6(5) . . . . ?
C30 C31 C32 C35 178.2(3) . . . . ?
C31 C30 C39 C5 130.5(3) . . . . ?
C31 C30 C39 C38 12.7(5) . . . . ?
C31 C30 C39 C40 -108.2(4) . . . . ?
C31 C32 C33 C28 1.8(5) . . . . ?
C31 C32 C35 C34 -178.8(3) . . . . ?
C31 C32 C35 C36 -58.9(4) . . . . ?
C31 C32 C35 C37 60.3(4) . . . . ?
C33 C28 C29 C30 -1.2(5) . . . . ?
C33 C28 C29 O2 180.0(3) . . . . ?
C33 C32 C35 C34 1.0(5) . . . . ?
C33 C32 C35 C36 121.0(4) . . . . ?
C33 C32 C35 C37 -119.9(4) . . . . ?
C35 C32 C33 C28 -178.0(3) . . . . ?
C39 C5 C6 C2 167.1(3) . . . . ?
C39 C5 C6 Ni1 115.7(3) . . . . ?
C39 C30 C31 C32 177.1(3) . . . . ?
O2 C29 C30 C31 -179.9(3) . . . . ?
O2 C29 C30 C39 3.1(5) . . . . ?
Ni1 C1 C2 C6 -47.1(3) . . . . ?
Ni1 C1 C3 C4 51.8(3) . . . . ?
Ni1 C1 C7 C8 166.9(2) . . . . ?
Ni1 C1 C7 C9 -75.3(4) . . . . ?
Ni1 C1 C7 C10 43.8(4) . . . . ?
Ni1 C2 C6 C5 -48.6(3) . . . . ?
Ni1 C3 C4 C5 46.4(3) . . . . ?
Ni1 C4 C5 C6 62.6(3) . . . . ?
Ni1 C4 C5 C39 -116.1(4) . . . . ?
Ni1 C5 C6 C2 51.5(3) . . . . ?
Ni1 C5 C39 C30 44.8(4) . . . . ?
Ni1 C5 C39 C38 167.2(2) . . . . ?
Ni1 C5 C39 C40 -74.1(3) . . . . ?
C1A C1B C1C C1D -158(2) . . . . ?
C1B C1C C1D C1E -42(3) . . . . ?
C1C C1D C1E C1F -177.0(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
