# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_platon_pl
_database_code_depnum_ccdc_archive 'CCDC 2270083'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H76 F6 N4, 4(C H2 Cl2), 2(F3 H2)'
_chemical_formula_sum            'C68 H88 Cl8 F12 N4'
_chemical_formula_weight         1473.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6927(8)
_cell_length_b                   18.5978(11)
_cell_length_c                   14.5593(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.463(2)
_cell_angle_gamma                90
_cell_volume                     3676.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.9118. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61641
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7884
_reflns_number_total             9146
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.073
_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)+(0.0799P)²+5.4908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(H32C)=Sof(H32D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1B)=Sof(H32A)=Sof(H32B)=FVAR(1)
2.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C33(H33A,H33B), C32(H32A,H32B), C32(H32C,H32D)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C22(H22), C24(H24), C23(H23), C5(H5), C8(H8)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C37(H37A,
 H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_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
F4 F 0.63445(10) 0.12376(7) 0.58610(10) 0.0252(3) Uani 1 1 d . . . . .
F6 F 0.50744(10) -0.15141(7) 0.57509(11) 0.0286(3) Uani 1 1 d . . . . .
F5 F 0.66959(10) -0.10737(8) 0.72302(11) 0.0318(3) Uani 1 1 d . . . . .
N2 N 0.75984(13) 0.08412(11) 0.79844(13) 0.0217(4) Uani 1 1 d . . . . .
N1 N 0.83346(12) -0.00358(10) 0.75070(12) 0.0179(3) Uani 1 1 d . . . . .
C30 C 0.91598(19) 0.09624(15) 0.5571(2) 0.0330(5) Uani 1 1 d . . . . .
H30A H 0.968632 0.094016 0.623372 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.898675 0.146579 0.538801 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.938619 0.073896 0.508659 0.050 Uiso 1 1 calc GR . . . .
C3 C 0.5385(2) 0.14502(18) 0.8416(2) 0.0382(6) Uani 1 1 d . . . . .
H3 H 0.489626 0.126739 0.863133 0.046 Uiso 1 1 calc R . . . .
C17 C 0.62347(16) -0.06263(12) 0.65187(17) 0.0223(4) Uani 1 1 d . . . . .
C35 C 0.53829(16) -0.08387(12) 0.57464(17) 0.0227(4) Uani 1 1 d . . . . .
C26 C 0.89037(18) -0.15252(13) 0.80976(17) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.861743 -0.117348 0.843289 0.031 Uiso 1 1 calc R . . . .
C1 C 0.68180(16) 0.12927(14) 0.80442(17) 0.0257(5) Uani 1 1 d . . . . .
C22 C 0.87543(17) -0.06743(14) 0.52777(17) 0.0252(5) Uani 1 1 d . . . . .
H22 H 0.873486 -0.049936 0.465744 0.030 Uiso 1 1 calc R . . . .
C2 C 0.88130(15) -0.12160(13) 0.70994(16) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.61278(17) 0.09888(15) 0.83854(18) 0.0298(5) Uani 1 1 d . . . . .
C14 C 0.91514(15) 0.02982(12) 0.83517(16) 0.0208(4) Uani 1 1 d . . . . .
H14A H 0.962660 0.054031 0.812228 0.025 Uiso 1 1 calc R . . . .
H14B H 0.950453 -0.006455 0.886108 0.025 Uiso 1 1 calc R . . . .
C29 C 0.82525(16) 0.05592(13) 0.55793(16) 0.0230(4) Uani 1 1 d . . . . .
H29 H 0.802738 0.079974 0.606975 0.028 Uiso 1 1 calc R . . . .
C21 C 0.85049(15) -0.02149(12) 0.59016(15) 0.0200(4) Uani 1 1 d . . . . .
C15 C 0.75082(15) 0.03112(12) 0.73520(15) 0.0198(4) Uani 1 1 d . . . . .
C16 C 0.65668(15) 0.00995(13) 0.65493(16) 0.0213(4) Uani 1 1 d . . . . .
C18 C 0.60258(15) 0.05699(12) 0.58310(16) 0.0211(4) Uani 1 1 d . . . . .
C31 C 0.74105(17) 0.06022(15) 0.45460(17) 0.0287(5) Uani 1 1 d . . . . .
H31A H 0.716563 0.109720 0.441839 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.687419 0.028146 0.452639 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.765668 0.045528 0.403666 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.90625(17) -0.16412(13) 0.64433(18) 0.0259(5) Uani 1 1 d . . . . .
H24 H 0.926095 -0.212493 0.661830 0.031 Uiso 1 1 calc R . . . .
C6 C 0.68084(18) 0.20136(15) 0.77720(19) 0.0309(5) Uani 1 1 d . . . . .
C19 C 0.51530(16) 0.03619(11) 0.50148(16) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.86152(15) 0.08435(13) 0.87574(16) 0.0220(4) Uani 1 1 d . . . . .
H13A H 0.861968 0.068913 0.940986 0.026 Uiso 1 1 calc R . . . .
H13B H 0.891792 0.132627 0.882629 0.026 Uiso 1 1 calc R . . . .
C20 C 0.85306(14) -0.05033(12) 0.68067(15) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.90281(17) -0.13759(14) 0.55418(18) 0.0277(5) Uani 1 1 d . . . . .
H23 H 0.919415 -0.167922 0.510417 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7583(2) 0.23449(15) 0.7439(2) 0.0346(6) Uani 1 1 d . . . . .
H7 H 0.796182 0.194347 0.729565 0.042 Uiso 1 1 calc R . . . .
C27 C 0.9991(2) -0.16413(15) 0.87556(19) 0.0343(6) Uani 1 1 d . . . . .
H27A H 1.027417 -0.199933 0.844765 0.051 Uiso 1 1 calc GR . . . .
H27B H 1.004602 -0.181254 0.941134 0.051 Uiso 1 1 calc GR . . . .
H27C H 1.034792 -0.118610 0.882875 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.8356(2) -0.22428(15) 0.7986(2) 0.0368(6) Uani 1 1 d . . . . .
H28A H 0.767838 -0.218789 0.750291 0.055 Uiso 1 1 calc GR . . . .
H28B H 0.834686 -0.238631 0.862975 0.055 Uiso 1 1 calc GR . . . .
H28C H 0.869226 -0.261249 0.775251 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.61601(19) 0.02243(16) 0.87379(19) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.670491 -0.003068 0.862005 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6052(2) 0.24434(16) 0.7836(2) 0.0415(7) Uani 1 1 d . . . . .
H5 H 0.602285 0.293852 0.766713 0.050 Uiso 1 1 calc R . . . .
C8 C 0.5347(2) 0.21556(18) 0.8143(2) 0.0454(8) Uani 1 1 d . . . . .
H8 H 0.482900 0.245253 0.816510 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5194(2) -0.01800(19) 0.8173(2) 0.0411(7) Uani 1 1 d . . . . .
H11A H 0.466952 0.001556 0.836016 0.062 Uiso 1 1 calc GR . . . .
H11B H 0.528296 -0.069201 0.834373 0.062 Uiso 1 1 calc GR . . . .
H11C H 0.501396 -0.012140 0.745643 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.8306(2) 0.28003(16) 0.8280(3) 0.0428(7) Uani 1 1 d . . . . .
H9A H 0.795649 0.320869 0.841743 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.883123 0.297806 0.807950 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.859418 0.250504 0.887930 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.7128(3) 0.27964(18) 0.6491(3) 0.0477(7) Uani 1 1 d . . . . .
H12A H 0.662560 0.251268 0.597787 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.764377 0.293640 0.625378 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.682526 0.322867 0.663541 0.072 Uiso 1 1 calc GR . . . .
C37 C 0.6388(2) 0.0212(2) 0.9864(2) 0.0484(8) Uani 1 1 d . . . . .
H37A H 0.700835 0.046672 1.021864 0.073 Uiso 1 1 calc GR . . . .
H37B H 0.644798 -0.028679 1.009560 0.073 Uiso 1 1 calc GR . . . .
H37C H 0.585390 0.044969 0.999393 0.073 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.12897(5) 0.52231(4) 0.24849(6) 0.04342(18) Uani 1 1 d . . . . .
Cl3 Cl 0.27034(5) 0.41129(4) 0.25243(6) 0.04369(19) Uani 1 1 d . . . . .
C33 C 0.17593(19) 0.43630(16) 0.2922(2) 0.0337(6) Uani 1 1 d . . . . .
H33A H 0.201784 0.436062 0.365705 0.040 Uiso 1 1 calc R . . . .
H33B H 0.121957 0.400611 0.267827 0.040 Uiso 1 1 calc R . . . .
Cl1B Cl 0.3952(5) 0.1977(2) -0.0048(6) 0.0937(15) Uani 0.609(17) 1 d . . P A 1
Cl1 Cl 0.35891(7) 0.33403(6) 0.06917(7) 0.0569(2) Uani 1 1 d . . . . .
C32 C 0.3212(4) 0.2499(3) 0.0233(7) 0.129(3) Uani 1 1 d . . . . .
H32A H 0.301964 0.224209 0.072681 0.155 Uiso 0.609(17) 1 calc R . P A 1
H32B H 0.260675 0.255558 -0.037326 0.155 Uiso 0.609(17) 1 calc R . P A 1
H32C H 0.285320 0.228838 0.062218 0.155 Uiso 0.391(17) 1 calc R . P A 2
H32D H 0.273022 0.255364 -0.045872 0.155 Uiso 0.391(17) 1 calc R . P A 2
F2 F 0.1072(2) 0.33200(11) 0.44822(17) 0.0607(6) Uani 1 1 d . . . . .
Cl1A Cl 0.4072(4) 0.1892(5) 0.0222(6) 0.087(2) Uani 0.391(17) 1 d . . P A 2
F3 F -0.00203(14) 0.32743(9) 0.28561(15) 0.0451(4) Uani 1 1 d . . . . .
F1 F 0.14408(17) 0.44816(12) 0.50655(14) 0.0524(5) Uani 1 1 d . . . . .
H2A H 0.059(4) 0.337(2) 0.381(4) 0.072(14) Uiso 1 1 d . . . . .
H2B H 0.135(5) 0.403(4) 0.476(6) 0.14(3) 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
F4 C18 1.322(3) . ?
F6 C35 1.336(2) . ?
F5 C17 1.299(3) . ?
N2 C1 1.450(3) . ?
N2 C15 1.320(3) . ?
N2 C13 1.488(3) . ?
N1 C14 1.487(3) . ?
N1 C15 1.316(3) . ?
N1 C20 1.450(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.533(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(4) . ?
C3 C8 1.365(5) . ?
C17 C35 1.382(3) . ?
C17 C16 1.430(3) . ?
C35 C19 1.403(3) 3_656 ?
C26 H26 1.0000 . ?
C26 C2 1.521(3) . ?
C26 C27 1.532(4) . ?
C26 C28 1.535(4) . ?
C1 C4 1.407(3) . ?
C1 C6 1.397(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(3) . ?
C22 C23 1.376(4) . ?
C2 C24 1.393(3) . ?
C2 C20 1.405(3) . ?
C4 C10 1.506(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.534(3) . ?
C29 H29 1.0000 . ?
C29 C21 1.516(3) . ?
C29 C31 1.542(3) . ?
C21 C20 1.410(3) . ?
C15 C16 1.483(3) . ?
C16 C18 1.362(3) . ?
C18 C19 1.429(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.385(3) . ?
C6 C7 1.527(4) . ?
C6 C5 1.401(4) . ?
C19 C19 1.415(4) 3_656 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 H23 0.9500 . ?
C7 H7 1.0000 . ?
C7 C9 1.534(4) . ?
C7 C12 1.533(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.538(4) . ?
C10 C37 1.543(4) . ?
C5 H5 0.9500 . ?
C5 C8 1.384(5) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl2 C33 1.762(3) . ?
Cl3 C33 1.757(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl1B C32 1.623(7) . ?
Cl1 C32 1.708(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 Cl1A 1.700(8) . ?
F2 H2A 0.97(5) . ?
F2 H2B 1.40(8) . ?
F3 H2A 1.34(5) . ?
F1 H2B 0.93(8) . ?

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 N2 C13 122.78(17) . . ?
C15 N2 C1 127.09(18) . . ?
C15 N2 C13 109.49(17) . . ?
C15 N1 C14 109.70(17) . . ?
C15 N1 C20 126.26(17) . . ?
C20 N1 C14 121.18(16) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C4 C3 H3 119.2 . . ?
C8 C3 H3 119.2 . . ?
C8 C3 C4 121.7(3) . . ?
F5 C17 C35 120.0(2) . . ?
F5 C17 C16 120.8(2) . . ?
C35 C17 C16 119.1(2) . . ?
F6 C35 C17 117.9(2) . . ?
F6 C35 C19 120.59(19) . 3_656 ?
C17 C35 C19 121.5(2) . 3_656 ?
C2 C26 H26 108.6 . . ?
C2 C26 C27 109.9(2) . . ?
C2 C26 C28 112.1(2) . . ?
C27 C26 H26 108.6 . . ?
C27 C26 C28 108.9(2) . . ?
C28 C26 H26 108.6 . . ?
C4 C1 N2 118.8(2) . . ?
C6 C1 N2 117.5(2) . . ?
C6 C1 C4 123.7(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C24 C2 C26 119.4(2) . . ?
C24 C2 C20 116.9(2) . . ?
C20 C2 C26 123.7(2) . . ?
C3 C4 C1 116.1(3) . . ?
C3 C4 C10 119.4(2) . . ?
C1 C4 C10 124.5(2) . . ?
N1 C14 H14A 111.2 . . ?
N1 C14 H14B 111.2 . . ?
N1 C14 C13 102.92(16) . . ?
H14A C14 H14B 109.1 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 110.05(19) . . ?
C21 C29 C30 110.87(19) . . ?
C21 C29 H29 108.2 . . ?
C21 C29 C31 111.2(2) . . ?
C31 C29 H29 108.2 . . ?
C22 C21 C29 118.3(2) . . ?
C22 C21 C20 117.1(2) . . ?
C20 C21 C29 124.53(19) . . ?
N2 C15 C16 124.23(19) . . ?
N1 C15 N2 113.97(18) . . ?
N1 C15 C16 121.77(19) . . ?
C17 C16 C15 118.7(2) . . ?
C18 C16 C17 119.3(2) . . ?
C18 C16 C15 122.0(2) . . ?
F4 C18 C16 118.84(19) . . ?
F4 C18 C19 118.41(19) . . ?
C16 C18 C19 122.7(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C24 H24 119.2 . . ?
C23 C24 C2 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C1 C6 C7 123.3(2) . . ?
C1 C6 C5 116.8(3) . . ?
C5 C6 C7 119.8(3) . . ?
C35 C19 C18 122.7(2) 3_656 . ?
C35 C19 C19 120.1(3) 3_656 3_656 ?
C19 C19 C18 117.2(3) 3_656 . ?
N2 C13 C14 102.82(16) . . ?
N2 C13 H13A 111.2 . . ?
N2 C13 H13B 111.2 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C2 C20 N1 117.85(18) . . ?
C2 C20 C21 122.79(19) . . ?
C21 C20 N1 119.17(19) . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C9 110.0(2) . . ?
C6 C7 C12 112.7(2) . . ?
C9 C7 H7 107.9 . . ?
C12 C7 H7 107.9 . . ?
C12 C7 C9 110.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C10 H10 108.2 . . ?
C4 C10 C11 112.2(2) . . ?
C4 C10 C37 110.0(2) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C37 110.0(2) . . ?
C37 C10 H10 108.2 . . ?
C6 C5 H5 119.6 . . ?
C8 C5 C6 120.8(3) . . ?
C8 C5 H5 119.6 . . ?
C3 C8 C5 120.8(3) . . ?
C3 C8 H8 119.6 . . ?
C5 C8 H8 119.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 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 . . ?
C10 C37 H37A 109.5 . . ?
C10 C37 H37B 109.5 . . ?
C10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl2 C33 H33A 109.3 . . ?
Cl2 C33 H33B 109.3 . . ?
Cl3 C33 Cl2 111.78(14) . . ?
Cl3 C33 H33A 109.3 . . ?
Cl3 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
Cl1B C32 Cl1 119.9(3) . . ?
Cl1B C32 H32A 107.4 . . ?
Cl1B C32 H32B 107.4 . . ?
Cl1 C32 H32A 107.4 . . ?
Cl1 C32 H32B 107.4 . . ?
Cl1 C32 H32C 107.6 . . ?
Cl1 C32 H32D 107.6 . . ?
H32A C32 H32B 106.9 . . ?
H32C C32 H32D 107.1 . . ?
Cl1A C32 Cl1 118.7(4) . . ?
Cl1A C32 H32C 107.6 . . ?
Cl1A C32 H32D 107.6 . . ?
H2A F2 H2B 102(4) . . ?

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
F4 C18 C19 C35 -0.8(3) . . . 3_656 ?
F4 C18 C19 C19 178.0(2) . . . 3_656 ?
F5 C17 C35 F6 -1.5(3) . . . . ?
F5 C17 C35 C19 177.7(2) . . . 3_656 ?
F5 C17 C16 C15 6.5(3) . . . . ?
F5 C17 C16 C18 -175.1(2) . . . . ?
N2 C1 C4 C3 -179.3(2) . . . . ?
N2 C1 C4 C10 2.6(3) . . . . ?
N2 C1 C6 C7 -1.2(3) . . . . ?
N2 C1 C6 C5 -179.8(2) . . . . ?
N2 C15 C16 C17 -123.3(2) . . . . ?
N2 C15 C16 C18 58.3(3) . . . . ?
N1 C14 C13 N2 -9.9(2) . . . . ?
N1 C15 C16 C17 54.9(3) . . . . ?
N1 C15 C16 C18 -123.4(2) . . . . ?
C30 C29 C21 C22 -67.1(3) . . . . ?
C30 C29 C21 C20 111.2(2) . . . . ?
C3 C4 C10 C11 57.0(3) . . . . ?
C3 C4 C10 C37 -65.7(3) . . . . ?
C17 C16 C18 F4 -179.35(18) . . . . ?
C17 C16 C18 C19 -2.7(3) . . . . ?
C35 C17 C16 C15 -176.9(2) . . . . ?
C35 C17 C16 C18 1.5(3) . . . . ?
C26 C2 C24 C23 -177.5(2) . . . . ?
C26 C2 C20 N1 1.3(3) . . . . ?
C26 C2 C20 C21 176.3(2) . . . . ?
C1 N2 C15 N1 -176.1(2) . . . . ?
C1 N2 C15 C16 2.3(4) . . . . ?
C1 N2 C13 C14 -179.1(2) . . . . ?
C1 C4 C10 C11 -124.9(3) . . . . ?
C1 C4 C10 C37 112.3(3) . . . . ?
C1 C6 C7 C9 -103.7(3) . . . . ?
C1 C6 C7 C12 132.7(3) . . . . ?
C1 C6 C5 C8 -0.9(4) . . . . ?
C22 C21 C20 N1 176.35(18) . . . . ?
C22 C21 C20 C2 1.4(3) . . . . ?
C2 C24 C23 C22 0.8(4) . . . . ?
C4 C3 C8 C5 -0.7(4) . . . . ?
C4 C1 C6 C7 177.7(2) . . . . ?
C4 C1 C6 C5 -0.9(4) . . . . ?
C14 N1 C15 N2 -1.9(3) . . . . ?
C14 N1 C15 C16 179.69(19) . . . . ?
C14 N1 C20 C2 78.5(3) . . . . ?
C14 N1 C20 C21 -96.7(2) . . . . ?
C29 C21 C20 N1 -2.0(3) . . . . ?
C29 C21 C20 C2 -176.94(19) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C15 N2 C1 C4 70.1(3) . . . . ?
C15 N2 C1 C6 -111.0(3) . . . . ?
C15 N2 C13 C14 9.5(2) . . . . ?
C15 N1 C14 C13 7.7(2) . . . . ?
C15 N1 C20 C2 -122.6(2) . . . . ?
C15 N1 C20 C21 62.2(3) . . . . ?
C15 C16 C18 F4 -1.0(3) . . . . ?
C15 C16 C18 C19 175.61(19) . . . . ?
C16 C17 C35 F6 -178.16(19) . . . . ?
C16 C17 C35 C19 1.0(3) . . . 3_656 ?
C16 C18 C19 C35 -177.4(2) . . . 3_656 ?
C16 C18 C19 C19 1.4(4) . . . 3_656 ?
C31 C29 C21 C22 55.7(3) . . . . ?
C31 C29 C21 C20 -126.0(2) . . . . ?
C24 C2 C20 N1 -175.75(19) . . . . ?
C24 C2 C20 C21 -0.7(3) . . . . ?
C6 C1 C4 C3 1.8(3) . . . . ?
C6 C1 C4 C10 -176.3(2) . . . . ?
C6 C5 C8 C3 1.7(5) . . . . ?
C13 N2 C1 C4 -99.7(3) . . . . ?
C13 N2 C1 C6 79.2(3) . . . . ?
C13 N2 C15 N1 -5.2(3) . . . . ?
C13 N2 C15 C16 173.2(2) . . . . ?
C20 N1 C14 C13 169.68(19) . . . . ?
C20 N1 C15 N2 -162.7(2) . . . . ?
C20 N1 C15 C16 18.8(3) . . . . ?
C20 C2 C24 C23 -0.4(3) . . . . ?
C23 C22 C21 C29 177.5(2) . . . . ?
C23 C22 C21 C20 -1.0(3) . . . . ?
C7 C6 C5 C8 -179.5(3) . . . . ?
C27 C26 C2 C24 68.3(3) . . . . ?
C27 C26 C2 C20 -108.6(2) . . . . ?
C28 C26 C2 C24 -52.9(3) . . . . ?
C28 C26 C2 C20 130.1(2) . . . . ?
C5 C6 C7 C9 74.8(3) . . . . ?
C5 C6 C7 C12 -48.7(3) . . . . ?
C8 C3 C4 C1 -1.0(4) . . . . ?
C8 C3 C4 C10 177.3(3) . . . . ?

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

data_mo_gk_28082021_0m
_database_code_depnum_ccdc_archive 'CCDC 2270084'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C H2 Cl2), C64 H76 F6 N4, 2(B2 F7)'
_chemical_formula_sum            'C68 H84 B4 Cl8 F20 N4'
_chemical_formula_weight         1664.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5204(8)
_cell_length_b                   18.2379(15)
_cell_length_c                   21.2226(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.566(2)
_cell_angle_gamma                90
_cell_volume                     3974.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1389 before and 0.0966 after correction. The Ratio of minimum to maximum transmission is 0.8755. 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    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            172534
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6704
_reflns_number_total             6971
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.640
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      1.121
_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)+(0.0936P)²+28.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.2660
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C21(H21), C24(H24)
1.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C33(H,HA), C2AA(HB,HC)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C19(H19), C4(H4), C5(H5), C18(H18), C17(H17)
1.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C23(H23A,H23B,
 H23C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C25(H25A,
 H25B,H25C)
;
_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
Cl01 Cl 0.87324(15) 1.07484(8) 0.62251(8) 0.0408(4) Uani 1 1 d . . . . .
Cl02 Cl 1.05409(16) 0.96287(9) 0.59830(9) 0.0470(5) Uani 1 1 d . . . . .
Cl1 Cl 0.0764(3) 0.44945(10) 0.66713(8) 0.0686(7) Uani 1 1 d . . . . .
F9 F -0.2340(3) 0.54338(15) 0.55181(14) 0.0204(6) Uani 1 1 d . . . . .
Cl2 Cl -0.1637(3) 0.4958(2) 0.69882(15) 0.1096(11) Uani 1 1 d . . . . .
F1 F 0.3533(3) 0.93932(17) 0.61238(15) 0.0288(7) Uani 1 1 d . . . . .
F7 F 0.5805(3) 0.85028(19) 0.66096(16) 0.0372(8) Uani 1 1 d . . . . .
F6 F 0.5346(3) 0.7930(2) 0.56441(17) 0.0423(9) Uani 1 1 d . . . . .
F5 F 0.7251(3) 0.8529(2) 0.59476(19) 0.0437(9) Uani 1 1 d . . . . .
F3 F 0.3827(4) 1.0133(2) 0.53037(17) 0.0440(9) Uani 1 1 d . . . . .
F8 F -0.0526(4) 0.6372(3) 0.57207(19) 0.0657(16) Uani 1 1 d . . . . .
F10 F -0.3159(4) 0.4085(2) 0.51301(18) 0.0453(9) Uani 1 1 d . . . . .
F2 F 0.5108(5) 1.0243(2) 0.6303(2) 0.0640(13) Uani 1 1 d . . . . .
N1 N 0.1815(4) 0.7431(2) 0.50511(18) 0.0161(8) Uani 1 1 d . . . . .
N2 N 0.2114(4) 0.7156(2) 0.60832(19) 0.0198(9) Uani 1 1 d . . . . .
F4 F 0.5332(4) 0.9221(3) 0.5666(2) 0.0592(12) Uani 1 1 d . . . . .
C2 C -0.0099(5) 0.7491(2) 0.4155(2) 0.0161(9) Uani 1 1 d . . . . .
C1 C 0.1249(5) 0.7398(2) 0.4360(2) 0.0147(9) Uani 1 1 d . . . . .
C3 C -0.0602(5) 0.7481(3) 0.3490(2) 0.0202(10) Uani 1 1 d . . . . .
H3 H -0.151388 0.753408 0.333161 0.024 Uiso 1 1 calc R . . . .
C14 C 0.2655(5) 0.7909(2) 0.6090(2) 0.0171(10) Uani 1 1 d . . . . .
H14A H 0.361065 0.790991 0.625493 0.021 Uiso 1 1 calc R . . . .
H14B H 0.224913 0.824296 0.635700 0.021 Uiso 1 1 calc R . . . .
C15 C 0.2246(5) 0.6718(3) 0.6666(2) 0.0210(10) Uani 1 1 d . . . . .
C13 C 0.2296(5) 0.8130(2) 0.5374(2) 0.0158(9) Uani 1 1 d . . . . .
H13A H 0.160985 0.851090 0.529547 0.019 Uiso 1 1 calc R . . . .
H13B H 0.306670 0.831245 0.522424 0.019 Uiso 1 1 calc R . . . .
C20 C 0.1369(5) 0.6865(3) 0.7066(2) 0.0264(12) Uani 1 1 d . . . . .
C32 C -0.2115(5) 0.4253(3) 0.5071(2) 0.0253(12) Uani 1 1 d . . . . .
C27 C 0.1711(5) 0.6929(3) 0.5480(2) 0.0225(11) Uani 1 1 d . . . . .
C10 C -0.1008(5) 0.7630(3) 0.4608(2) 0.0230(11) Uani 1 1 d . . . . .
H10 H -0.051388 0.754289 0.505994 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1493(5) 0.6443(3) 0.7623(3) 0.0303(13) Uani 1 1 d . . . . .
H19 H 0.091254 0.651936 0.790215 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2092(5) 0.7328(2) 0.3939(2) 0.0177(10) Uani 1 1 d . . . . .
C4 C 0.0192(5) 0.7396(3) 0.3061(2) 0.0218(10) Uani 1 1 d . . . . .
H4 H -0.017697 0.738560 0.261088 0.026 Uiso 1 1 calc R . . . .
C9 C 0.4180(5) 0.8023(3) 0.4037(3) 0.0286(12) Uani 1 1 d . . . . .
H9A H 0.396992 0.812575 0.357276 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.512793 0.799572 0.418979 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.383472 0.841560 0.426690 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.3570(5) 0.7292(3) 0.4165(3) 0.0235(11) Uani 1 1 d . . . . .
H7 H 0.378408 0.719897 0.464068 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1531(5) 0.7325(3) 0.3279(2) 0.0225(10) Uani 1 1 d . . . . .
H5 H 0.207030 0.727465 0.297575 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2456(6) 0.5913(3) 0.7774(3) 0.0322(13) Uani 1 1 d . . . . .
H18 H 0.251708 0.562472 0.815249 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3232(6) 0.6196(3) 0.6811(2) 0.0264(11) Uani 1 1 d . . . . .
C21 C 0.0369(5) 0.7474(4) 0.6935(3) 0.0354(14) Uani 1 1 d . . . . .
H21 H 0.028720 0.763915 0.647907 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3326(6) 0.5797(3) 0.7382(3) 0.0334(13) Uani 1 1 d . . . . .
H17 H 0.399656 0.544279 0.750140 0.040 Uiso 1 1 calc R . . . .
C12 C -0.2185(5) 0.7112(4) 0.4471(3) 0.0328(13) Uani 1 1 d . . . . .
H12A H -0.275889 0.724370 0.405811 0.049 Uiso 1 1 calc GR . . . .
H12B H -0.266345 0.715627 0.481730 0.049 Uiso 1 1 calc GR . . . .
H12C H -0.188373 0.660615 0.445106 0.049 Uiso 1 1 calc GR . . . .
C11 C -0.1471(6) 0.8435(3) 0.4554(3) 0.0331(13) Uani 1 1 d . . . . .
H11A H -0.071563 0.876107 0.466389 0.050 Uiso 1 1 calc GR . . . .
H11B H -0.204713 0.851995 0.485292 0.050 Uiso 1 1 calc GR . . . .
H11C H -0.194586 0.853387 0.411146 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.0832(7) 0.8128(4) 0.7378(3) 0.0439(16) Uani 1 1 d . . . . .
H23A H 0.089754 0.798234 0.782890 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.020744 0.853139 0.727021 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.168772 0.828858 0.731982 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.4146(6) 0.6660(3) 0.3829(3) 0.0382(14) Uani 1 1 d . . . . .
H8A H 0.372132 0.619777 0.389854 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.508367 0.662193 0.400996 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.399860 0.675918 0.336465 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.4243(6) 0.6063(3) 0.6403(3) 0.0350(14) Uani 1 1 d . . . . .
H24 H 0.394488 0.633206 0.598575 0.042 Uiso 1 1 calc R . . . .
C30 C -0.0417(6) 0.5187(4) 0.5151(2) 0.0349(14) Uani 1 1 d . . . . .
C28 C 0.1229(7) 0.6175(3) 0.5291(3) 0.0396(16) Uani 1 1 d . . . . .
C29 C 0.0162(6) 0.5924(4) 0.5394(3) 0.0369(14) Uani 1 1 d . . . . .
C26 C 0.5587(6) 0.6366(4) 0.6728(3) 0.0442(16) Uani 1 1 d . . . . .
H26A H 0.554003 0.690138 0.675880 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.622144 0.623403 0.647031 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.585830 0.615697 0.716146 0.066 Uiso 1 1 calc GR . . . .
C31 C -0.1589(6) 0.4981(4) 0.5238(3) 0.0369(14) Uani 1 1 d . . . . .
C22 C -0.0982(6) 0.7222(6) 0.7014(4) 0.065(3) Uani 1 1 d . . . . .
H22A H -0.124693 0.678625 0.674703 0.098 Uiso 1 1 calc GR . . . .
H22B H -0.161514 0.761564 0.687724 0.098 Uiso 1 1 calc GR . . . .
H22C H -0.094493 0.710200 0.746782 0.098 Uiso 1 1 calc GR . . . .
C25 C 0.4354(9) 0.5251(4) 0.6242(3) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.472260 0.497976 0.663811 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.492233 0.519673 0.593542 0.080 Uiso 1 1 calc GR . . . .
H25C H 0.348769 0.505706 0.604974 0.080 Uiso 1 1 calc GR . . . .
B1 B 0.4432(6) 0.9764(3) 0.5870(3) 0.0255(12) Uani 1 1 d . . . . .
C33 C -0.0128(8) 0.4570(4) 0.7281(3) 0.055(2) Uani 1 1 d . . . . .
H H -0.023995 0.407744 0.745706 0.066 Uiso 1 1 calc R . . . .
HA H 0.036414 0.487604 0.763750 0.066 Uiso 1 1 calc R . . . .
B3 B 0.5964(6) 0.8510(4) 0.5985(3) 0.0297(14) Uani 1 1 d . . . . .
C2AA C 0.8898(7) 0.9905(4) 0.5853(5) 0.058(2) Uani 1 1 d . . . . .
HB H 0.853492 0.994786 0.538351 0.069 Uiso 1 1 calc R . . . .
HC H 0.839241 0.952685 0.602662 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C2AA 1.754(7) . ?
Cl02 C2AA 1.764(7) . ?
Cl1 C33 1.762(9) . ?
F9 C31 1.365(7) . ?
Cl2 C33 1.725(9) . ?
F1 B1 1.366(7) . ?
F7 B3 1.371(7) . ?
F6 B3 1.364(8) . ?
F5 B3 1.373(7) . ?
F3 B1 1.403(7) . ?
F8 C29 1.375(8) . ?
F10 C32 1.173(7) . ?
F2 B1 1.352(7) . ?
N1 C1 1.460(6) . ?
N1 C13 1.483(6) . ?
N1 C27 1.312(6) . ?
N2 C14 1.486(6) . ?
N2 C15 1.453(6) . ?
N2 C27 1.324(6) . ?
F4 B1 1.497(8) . ?
F4 B3 1.546(7) . ?
C2 C1 1.399(7) . ?
C2 C3 1.395(7) . ?
C2 C10 1.517(7) . ?
C1 C6 1.395(7) . ?
C3 C4 1.372(7) . ?
C14 C13 1.538(6) . ?
C15 C20 1.410(8) . ?
C15 C16 1.393(8) . ?
C20 C19 1.391(7) . ?
C20 C21 1.513(8) . ?
C32 C28 1.541(9) 3_566 ?
C32 C31 1.453(8) . ?
C27 C28 1.491(7) . ?
C10 C12 1.534(7) . ?
C10 C11 1.542(8) . ?
C19 C18 1.386(9) . ?
C6 C7 1.526(7) . ?
C6 C5 1.397(7) . ?
C4 C5 1.390(7) . ?
C9 C7 1.530(8) . ?
C7 C8 1.547(7) . ?
C18 C17 1.381(9) . ?
C16 C17 1.397(8) . ?
C16 C24 1.530(8) . ?
C21 C23 1.531(10) . ?
C21 C22 1.537(8) . ?
C24 C26 1.536(9) . ?
C24 C25 1.530(8) . ?
C30 C30 1.375(11) 3_566 ?
C30 C29 1.519(10) . ?
C30 C31 1.340(9) . ?
C28 C29 1.275(9) . ?

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 N1 C13 121.6(4) . . ?
C27 N1 C1 126.2(4) . . ?
C27 N1 C13 110.5(4) . . ?
C15 N2 C14 122.4(4) . . ?
C27 N2 C14 109.8(4) . . ?
C27 N2 C15 127.0(4) . . ?
B1 F4 B3 132.0(4) . . ?
C1 C2 C10 124.1(4) . . ?
C3 C2 C1 116.6(4) . . ?
C3 C2 C10 119.3(4) . . ?
C2 C1 N1 118.1(4) . . ?
C6 C1 N1 118.0(4) . . ?
C6 C1 C2 123.7(4) . . ?
C4 C3 C2 121.4(5) . . ?
N2 C14 C13 102.8(3) . . ?
C20 C15 N2 117.0(5) . . ?
C16 C15 N2 119.6(5) . . ?
C16 C15 C20 123.3(5) . . ?
N1 C13 C14 102.5(3) . . ?
C15 C20 C21 123.3(5) . . ?
C19 C20 C15 117.0(5) . . ?
C19 C20 C21 119.7(5) . . ?
F10 C32 C28 127.1(5) . 3_566 ?
F10 C32 C31 121.8(5) . . ?
C31 C32 C28 110.2(5) . 3_566 ?
N1 C27 N2 113.3(4) . . ?
N1 C27 C28 122.0(4) . . ?
N2 C27 C28 124.6(4) . . ?
C2 C10 C12 111.8(4) . . ?
C2 C10 C11 110.2(4) . . ?
C12 C10 C11 110.1(5) . . ?
C18 C19 C20 120.8(5) . . ?
C1 C6 C7 123.3(4) . . ?
C1 C6 C5 117.0(4) . . ?
C5 C6 C7 119.6(4) . . ?
C3 C4 C5 120.6(4) . . ?
C6 C7 C9 110.1(4) . . ?
C6 C7 C8 111.3(4) . . ?
C9 C7 C8 110.2(5) . . ?
C4 C5 C6 120.6(5) . . ?
C17 C18 C19 120.9(5) . . ?
C15 C16 C17 117.2(5) . . ?
C15 C16 C24 123.9(5) . . ?
C17 C16 C24 118.9(5) . . ?
C20 C21 C23 110.1(5) . . ?
C20 C21 C22 112.5(6) . . ?
C23 C21 C22 110.2(6) . . ?
C18 C17 C16 120.8(6) . . ?
C16 C24 C26 112.0(5) . . ?
C25 C24 C16 112.0(6) . . ?
C25 C24 C26 109.9(6) . . ?
C30 C30 C29 110.4(7) 3_566 . ?
C31 C30 C30 128.7(9) . 3_566 ?
C31 C30 C29 121.0(6) . . ?
C27 C28 C32 113.2(5) . 3_566 ?
C29 C28 C32 123.7(6) . 3_566 ?
C29 C28 C27 123.0(7) . . ?
F8 C29 C30 118.7(5) . . ?
C28 C29 F8 117.0(6) . . ?
C28 C29 C30 124.2(6) . . ?
F9 C31 C32 115.7(5) . . ?
C30 C31 F9 121.9(6) . . ?
C30 C31 C32 122.3(6) . . ?
F1 B1 F3 110.6(5) . . ?
F1 B1 F4 108.7(4) . . ?
F3 B1 F4 105.5(4) . . ?
F2 B1 F1 111.0(5) . . ?
F2 B1 F3 110.3(5) . . ?
F2 B1 F4 110.6(5) . . ?
Cl2 C33 Cl1 111.3(4) . . ?
F7 B3 F5 112.7(5) . . ?
F7 B3 F4 107.4(5) . . ?
F6 B3 F7 111.2(5) . . ?
F6 B3 F5 110.6(5) . . ?
F6 B3 F4 108.0(5) . . ?
F5 B3 F4 106.8(4) . . ?
Cl01 C2AA Cl02 111.7(4) . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_mo_gk_28082021_0m   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.64 eA-3  
RESPONSE: It is near to F8 atom, modeling of disorder leads to unstable 
refinement 
;
_vrf_PLAT213_mo_gk_28082021_0m   
;
PROBLEM: Atom F8              has ADP max/min Ratio .....        4.5 prolat
RESPONSE: it is due to disorder 
;
_vrf_PLAT230_mo_gk_28082021_0m   
;
PROBLEM: Hirshfeld Test Diff for    F8       --C29      .       35.5 s.u.  
RESPONSE: it is due to disorder
;
####################################################################### 
# 
# 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_mo_gk_octacobaltrepeat_0m
_database_code_depnum_ccdc_archive 'CCDC 2270085'
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_audit_creation_date             2023-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H96 Co2 F4 N4, 3(C3 H7)'
_chemical_formula_sum            'C93 H117 Co2 F4 N4'
_chemical_formula_weight         1484.76
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0847(15)
_cell_length_b                   14.5294(16)
_cell_length_c                   21.074(2)
_cell_angle_alpha                92.130(4)
_cell_angle_beta                 99.925(3)
_cell_angle_gamma                107.864(3)
_cell_volume                     4024.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.25
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1040 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.9166. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            252002
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.323
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31558
_reflns_number_total             38853
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         38853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.105
_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)+(0.0915P)²+2.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(1)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(1)
2.a Ternary CH refined with riding coordinates:
 C69(H69), C70(H70), C71(H71), C78(H78), C73(H73), C72(H72), C45(H45),
 C60(H60), C22(H22), C56(H56), C53(H53), C75(H75), C74(H74), C31(H31), C76(H76),
  C34(H34), C77(H77), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C95(H95A,H95B), C38(H38A,H38B), C21(H21A,H21B), C86(H86A,
 H86B), C89(H89A,H89B), C85(H85A,H85B), C88(H88A,H88B), C90(H90A,H90B),
 C91(H91A,H91B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C64(H64), C16(H16), C66(H66), C51(H51), C14(H14), C67(H67),
 C63(H63), C65(H65), C27(H27), C81(H81), C50(H50), C59(H59), C80(H80), C29(H29),
  C28(H28), C44(H44), C42(H42), C79(H79), C43(H43), C82(H82), C83(H83)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C55(H55A,H55B,H55C), C32(H32A,H32B,
 H32C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C36(H36A,
 H36B,H36C), C61(H61A,H61B,H61C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C),
 C62(H62A,H62B,H62C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C84(H84A,H84B,H84C), C87(H87A,H87B,H87C), C93(H93A,
 H93B,H93C), C92(H92A,H92B,H92C)
;
_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 0.22197(2) 0.61825(2) 0.16778(2) 0.01163(4) Uani 1 1 d . . . . .
Co2 Co 0.56909(2) 0.33706(2) 0.49435(2) 0.01900(4) Uani 1 1 d . . . . .
F1 F 0.27819(5) 0.32359(5) 0.13384(3) 0.01234(11) Uani 1 1 d . . . . .
F2 F 0.56155(5) 0.64212(5) 0.17968(4) 0.01426(12) Uani 1 1 d . . . . .
F4 F 0.35294(6) 0.15452(5) 0.31264(4) 0.01740(14) Uani 1 1 d . . . . .
F3 F 0.67694(6) 0.42476(6) 0.30651(4) 0.01940(15) Uani 1 1 d . . . . .
N2 N 0.75874(7) 0.63909(7) 0.18183(5) 0.01241(15) Uani 1 1 d . . . . .
N1 N 0.81212(7) 0.59111(8) 0.27774(5) 0.01292(15) Uani 1 1 d . . . . .
N4 N 0.21858(7) 0.05024(7) 0.20207(5) 0.01423(16) Uani 1 1 d . . . . .
N3 N 0.14377(7) 0.15113(7) 0.15209(5) 0.01313(15) Uani 1 1 d . . . . .
C1 C 0.42406(7) 0.39690(7) 0.21261(5) 0.00967(15) Uani 1 1 d . . . . .
C48 C 0.70845(8) 0.62468(8) 0.11576(5) 0.01199(16) Uani 1 1 d . . . . .
C6 C 0.50293(8) 0.38323(8) 0.26271(5) 0.01082(15) Uani 1 1 d . . . . .
C8 C 0.62770(8) 0.52893(8) 0.23291(5) 0.01158(16) Uani 1 1 d . . . . .
C69 C 0.37082(9) 0.63789(8) 0.17900(7) 0.01661(19) Uani 1 1 d . . . . .
H69 H 0.419070 0.692066 0.161369 0.020 Uiso 1 1 calc R . . . .
C52 C 0.68278(8) 0.53418(9) 0.07991(5) 0.01332(17) Uani 1 1 d . . . . .
C2 C 0.34044(8) 0.31848(7) 0.18960(5) 0.01001(15) Uani 1 1 d . . . . .
C7 C 0.59941(8) 0.44558(8) 0.26865(5) 0.01265(16) Uani 1 1 d . . . . .
C70 C 0.35395(8) 0.53051(8) 0.16047(5) 0.01126(15) Uani 1 1 d . . . . .
H70 H 0.336089 0.516227 0.112332 0.014 Uiso 1 1 calc R . . . .
C13 C 0.05257(8) 0.25927(8) 0.10924(6) 0.01317(17) Uani 1 1 d . . . . .
C12 C 0.09197(8) 0.21934(8) 0.16358(5) 0.01294(16) Uani 1 1 d . . . . .
C49 C 0.68906(9) 0.70499(9) 0.08709(6) 0.01568(18) Uani 1 1 d . . . . .
C71 C 0.25797(8) 0.49590(8) 0.18946(6) 0.01354(17) Uani 1 1 d . . . . .
H71 H 0.208086 0.428872 0.179623 0.016 Uiso 1 1 calc R . . . .
C9 C 0.54026(8) 0.55028(8) 0.19798(5) 0.01091(15) Uani 1 1 d . . . . .
C37 C 0.72704(8) 0.58349(8) 0.23085(5) 0.01118(15) Uani 1 1 d . . . . .
C25 C 0.29566(9) 0.00508(8) 0.21653(6) 0.01423(17) Uani 1 1 d . . . . .
C10 C 0.44228(7) 0.49283(7) 0.18819(5) 0.00996(15) Uani 1 1 d . . . . .
C17 C 0.07485(9) 0.24025(10) 0.22569(6) 0.01724(19) Uani 1 1 d . . . . .
C4 C 0.38638(8) 0.22876(8) 0.27643(5) 0.01215(16) Uani 1 1 d . . . . .
C3 C 0.31645(8) 0.22661(7) 0.21687(5) 0.01099(15) Uani 1 1 d . . . . .
C15 C -0.02264(11) 0.34153(11) 0.17858(7) 0.0219(2) Uani 1 1 d . . . . .
H15 H -0.062097 0.382874 0.183770 0.026 Uiso 1 1 calc R . . . .
C30 C 0.36122(9) 0.00496(8) 0.17343(6) 0.01614(19) Uani 1 1 d . . . . .
C26 C 0.29748(10) -0.04469(8) 0.27272(6) 0.0183(2) Uani 1 1 d . . . . .
C64 C 0.11935(10) 0.59359(10) 0.08126(7) 0.0200(2) Uani 1 1 d . . . . .
H64 H 0.107225 0.543019 0.048047 0.024 Uiso 1 1 calc R . . . .
C78 C 0.48759(11) 0.24035(10) 0.41790(6) 0.0206(2) Uani 1 1 d . . . . .
H78 H 0.480769 0.169701 0.416326 0.025 Uiso 1 1 calc R . . . .
C16 C 0.01842(11) 0.30308(11) 0.23186(7) 0.0216(2) Uani 1 1 d . . . . .
H16 H 0.007909 0.319879 0.273497 0.026 Uiso 1 1 calc R . . . .
C66 C 0.06812(9) 0.58869(10) 0.13473(7) 0.0206(2) Uani 1 1 d . . . . .
H66 H 0.016859 0.533536 0.143707 0.025 Uiso 1 1 calc R . . . .
C73 C 0.33975(10) 0.64838(10) 0.23931(7) 0.0203(2) Uani 1 1 d . . . . .
H73 H 0.365827 0.706988 0.271515 0.024 Uiso 1 1 calc R . . . .
C72 C 0.26704(11) 0.55810(10) 0.24544(6) 0.0189(2) Uani 1 1 d . . . . .
H72 H 0.231276 0.540946 0.282529 0.023 Uiso 1 1 calc R . . . .
C51 C 0.63323(9) 0.52443(10) 0.01539(6) 0.0179(2) Uani 1 1 d . . . . .
H51 H 0.611759 0.462783 -0.008921 0.022 Uiso 1 1 calc R . . . .
C24 C 0.10976(10) 0.33256(10) 0.00990(6) 0.0192(2) Uani 1 1 d . . . . .
H24A H 0.054000 0.359512 -0.001859 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.133587 0.318071 -0.029169 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.165820 0.379915 0.039974 0.029 Uiso 1 1 calc GR . . . .
C14 C -0.00586(9) 0.31938(10) 0.11784(7) 0.0179(2) Uani 1 1 d . . . . .
H14 H -0.034500 0.345446 0.081460 0.021 Uiso 1 1 calc R . . . .
C67 C 0.10697(9) 0.68032(10) 0.17208(7) 0.0195(2) Uani 1 1 d . . . . .
H67 H 0.085030 0.697617 0.209645 0.023 Uiso 1 1 calc R . . . .
C63 C 0.18436(9) 0.74154(9) 0.14341(7) 0.0178(2) Uani 1 1 d . . . . .
H63 H 0.224298 0.806541 0.158857 0.021 Uiso 1 1 calc R . . . .
C65 C 0.19146(10) 0.68766(10) 0.08693(6) 0.0187(2) Uani 1 1 d . . . . .
H65 H 0.236739 0.711051 0.058258 0.022 Uiso 1 1 calc R . . . .
C45 C 0.73249(12) 0.73945(11) 0.33217(8) 0.0240(2) Uani 1 1 d . . . . .
H45 H 0.731021 0.721417 0.285672 0.029 Uiso 1 1 calc R . . . .
C94 C 0.77939(11) 0.67419(10) 0.37223(6) 0.0210(2) Uani 1 1 d . . . . .
C27 C 0.36810(12) -0.09416(10) 0.28531(7) 0.0242(3) Uani 1 1 d . . . . .
H27 H 0.370184 -0.128943 0.322536 0.029 Uiso 1 1 calc R . . . .
C5 C 0.47383(8) 0.30053(8) 0.30119(5) 0.01206(16) Uani 1 1 d . . . . .
C40 C 0.81745(9) 0.60529(9) 0.34587(5) 0.01480(18) Uani 1 1 d . . . . .
C39 C 0.90444(8) 0.63650(10) 0.25203(6) 0.01626(19) Uani 1 1 d . . . . .
H39A H 0.929659 0.586896 0.233601 0.020 Uiso 1 1 calc R . . . .
H39B H 0.959046 0.679891 0.285973 0.020 Uiso 1 1 calc R . . . .
C95 C 0.08111(9) 0.05247(9) 0.12400(6) 0.0180(2) Uani 1 1 d . . . . .
H95A H 0.095952 0.037216 0.081325 0.022 Uiso 1 1 calc R . . . .
H95B H 0.007705 0.044158 0.119191 0.022 Uiso 1 1 calc R . . . .
C81 C 0.61259(13) 0.38451(14) 0.59347(7) 0.0291(3) Uani 1 1 d . . . . .
H81 H 0.578964 0.414751 0.618911 0.035 Uiso 1 1 calc R . . . .
C60 C 0.91245(10) 0.48006(10) 0.35746(6) 0.0200(2) Uani 1 1 d . . . . .
H60 H 0.884407 0.467802 0.309884 0.024 Uiso 1 1 calc R . . . .
C11 C 0.23188(8) 0.14690(8) 0.19175(5) 0.01174(16) Uani 1 1 d . . . . .
C22 C 0.07204(9) 0.23903(9) 0.04233(6) 0.01511(18) Uani 1 1 d . . . . .
H22 H 0.126094 0.207038 0.047078 0.018 Uiso 1 1 calc R . . . .
C23 C -0.02392(11) 0.16937(11) -0.00134(7) 0.0247(3) Uani 1 1 d . . . . .
H23A H -0.047349 0.109245 0.019227 0.037 Uiso 1 1 calc GR . . . .
H23B H -0.008214 0.154348 -0.043276 0.037 Uiso 1 1 calc GR . . . .
H23C H -0.077394 0.200083 -0.007808 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.86752(8) 0.69379(9) 0.19965(6) 0.01633(19) Uani 1 1 d . . . . .
H38A H 0.878759 0.761499 0.216663 0.020 Uiso 1 1 calc R . . . .
H38B H 0.901781 0.694400 0.162328 0.020 Uiso 1 1 calc R . . . .
C50 C 0.64424(10) 0.69235(11) 0.02160(6) 0.0205(2) Uani 1 1 d . . . . .
H50 H 0.633711 0.746346 0.000887 0.025 Uiso 1 1 calc R . . . .
C56 C 0.71159(9) 0.44859(9) 0.10657(6) 0.01601(18) Uani 1 1 d . . . . .
H56 H 0.748816 0.468768 0.152300 0.019 Uiso 1 1 calc R . . . .
C59 C 0.61477(10) 0.60251(12) -0.01383(6) 0.0211(2) Uani 1 1 d . . . . .
H59 H 0.582048 0.594634 -0.057961 0.025 Uiso 1 1 calc R . . . .
C41 C 0.86875(10) 0.55254(10) 0.38549(6) 0.0180(2) Uani 1 1 d . . . . .
C53 C 0.71546(10) 0.80306(10) 0.12537(8) 0.0210(2) Uani 1 1 d . . . . .
H53 H 0.732963 0.794056 0.172271 0.025 Uiso 1 1 calc R . . . .
C75 C 0.54721(12) 0.40033(10) 0.41190(6) 0.0224(2) Uani 1 1 d . . . . .
H75 H 0.590585 0.466316 0.404615 0.027 Uiso 1 1 calc R . . . .
C74 C 0.53470(9) 0.30659(9) 0.36979(6) 0.01529(18) Uani 1 1 d . . . . .
H74 H 0.603091 0.301004 0.367568 0.018 Uiso 1 1 calc R . . . .
C80 C 0.68804(13) 0.43245(13) 0.55870(8) 0.0301(3) Uani 1 1 d . . . . .
H80 H 0.712485 0.500519 0.555892 0.036 Uiso 1 1 calc R . . . .
C31 C 0.22471(12) -0.04512(9) 0.31849(7) 0.0222(2) Uani 1 1 d . . . . .
H31 H 0.193042 0.006475 0.307117 0.027 Uiso 1 1 calc R . . . .
C29 C 0.43265(10) -0.04397(10) 0.18908(8) 0.0224(2) Uani 1 1 d . . . . .
H29 H 0.479662 -0.043283 0.161597 0.027 Uiso 1 1 calc R . . . .
C76 C 0.46352(13) 0.38380(13) 0.44506(7) 0.0288(3) Uani 1 1 d . . . . .
H76 H 0.435596 0.433882 0.461005 0.035 Uiso 1 1 calc R . . . .
C34 C 0.35517(10) 0.05072(9) 0.11005(6) 0.0184(2) Uani 1 1 d . . . . .
H34 H 0.299024 0.079974 0.106570 0.022 Uiso 1 1 calc R . . . .
C77 C 0.42619(11) 0.28182(14) 0.44920(7) 0.0276(3) Uani 1 1 d . . . . .
H77 H 0.366866 0.246122 0.468515 0.033 Uiso 1 1 calc R . . . .
C28 C 0.43564(12) -0.09343(11) 0.24420(8) 0.0263(3) Uani 1 1 d . . . . .
H28 H 0.483965 -0.126847 0.253822 0.032 Uiso 1 1 calc R . . . .
C55 C 0.80879(13) 0.87705(12) 0.10735(11) 0.0320(3) Uani 1 1 d . . . . .
H55A H 0.866152 0.851435 0.114026 0.048 Uiso 1 1 calc GR . . . .
H55B H 0.826720 0.938226 0.134719 0.048 Uiso 1 1 calc GR . . . .
H55C H 0.792974 0.888666 0.061813 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.13868(14) -0.14254(11) 0.31025(8) 0.0300(3) Uani 1 1 d . . . . .
H32A H 0.103866 -0.157100 0.264847 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.090066 -0.138514 0.337531 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.167201 -0.194180 0.323132 0.045 Uiso 1 1 calc GR . . . .
C44 C 0.79112(14) 0.68572(13) 0.43990(7) 0.0300(3) Uani 1 1 d . . . . .
H44 H 0.763929 0.729730 0.459031 0.036 Uiso 1 1 calc R . . . .
C58 C 0.78326(11) 0.42191(12) 0.06744(8) 0.0245(3) Uani 1 1 d . . . . .
H58A H 0.749397 0.405080 0.021927 0.037 Uiso 1 1 calc GR . . . .
H58B H 0.800883 0.366195 0.084501 0.037 Uiso 1 1 calc GR . . . .
H58C H 0.845292 0.477410 0.070877 0.037 Uiso 1 1 calc GR . . . .
C57 C 0.61800(11) 0.36017(10) 0.10658(8) 0.0231(2) Uani 1 1 d . . . . .
H57A H 0.573448 0.378010 0.132268 0.035 Uiso 1 1 calc GR . . . .
H57B H 0.639665 0.307517 0.125428 0.035 Uiso 1 1 calc GR . . . .
H57C H 0.581030 0.338464 0.062036 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.88085(13) 0.56917(12) 0.45231(6) 0.0266(3) Uani 1 1 d . . . . .
H42 H 0.916625 0.535325 0.479732 0.032 Uiso 1 1 calc R . . . .
C79 C 0.72124(12) 0.36144(15) 0.52856(8) 0.0309(3) Uani 1 1 d . . . . .
H79 H 0.772446 0.373564 0.503064 0.037 Uiso 1 1 calc R . . . .
C18 C 0.10860(12) 0.19458(14) 0.28528(7) 0.0266(3) Uani 1 1 d . . . . .
H18 H 0.148552 0.153017 0.272671 0.032 Uiso 1 1 calc R . . . .
C21 C 0.11381(9) -0.01049(9) 0.17406(7) 0.0187(2) Uani 1 1 d . . . . .
H21A H 0.070461 -0.022355 0.207160 0.022 Uiso 1 1 calc R . . . .
H21B H 0.112033 -0.073527 0.153496 0.022 Uiso 1 1 calc R . . . .
C43 C 0.84161(16) 0.63420(13) 0.47947(7) 0.0330(3) Uani 1 1 d . . . . .
H43 H 0.849193 0.643611 0.525142 0.040 Uiso 1 1 calc R . . . .
C54 C 0.62572(13) 0.84349(12) 0.11641(10) 0.0296(3) Uani 1 1 d . . . . .
H54A H 0.608671 0.855386 0.071038 0.044 Uiso 1 1 calc GR . . . .
H54B H 0.644507 0.904546 0.144038 0.044 Uiso 1 1 calc GR . . . .
H54C H 0.566719 0.796333 0.128437 0.044 Uiso 1 1 calc GR . . . .
C82 C 0.59626(14) 0.28400(14) 0.58363(8) 0.0315(3) Uani 1 1 d . . . . .
H82 H 0.548653 0.234383 0.600608 0.038 Uiso 1 1 calc R . . . .
C83 C 0.66362(15) 0.26971(15) 0.54377(9) 0.0337(3) Uani 1 1 d . . . . .
H83 H 0.668872 0.208839 0.529807 0.040 Uiso 1 1 calc R . . . .
C36 C 0.45313(13) 0.13209(12) 0.10863(9) 0.0301(3) Uani 1 1 d . . . . .
H36A H 0.465722 0.181992 0.144425 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.446781 0.160914 0.067437 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.509945 0.105738 0.113131 0.045 Uiso 1 1 calc GR . . . .
C61 C 0.88187(12) 0.38244(12) 0.38660(8) 0.0264(3) Uani 1 1 d . . . . .
H61A H 0.914519 0.391219 0.432382 0.040 Uiso 1 1 calc GR . . . .
H61B H 0.903709 0.335317 0.363318 0.040 Uiso 1 1 calc GR . . . .
H61C H 0.807860 0.358452 0.382716 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.32849(16) -0.02629(13) 0.05237(8) 0.0321(3) Uani 1 1 d . . . . .
H35A H 0.381828 -0.057022 0.054922 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.323207 0.004638 0.011941 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.263386 -0.075665 0.053402 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.27887(15) -0.02165(12) 0.38948(8) 0.0320(3) Uani 1 1 d . . . . .
H33A H 0.308351 -0.072594 0.402539 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.229892 -0.018344 0.416644 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.333025 0.041012 0.394675 0.048 Uiso 1 1 calc GR . . . .
C62 C 1.02884(11) 0.52138(14) 0.36687(9) 0.0306(3) Uani 1 1 d . . . . .
H62A H 1.047559 0.580352 0.344487 0.046 Uiso 1 1 calc GR . . . .
H62B H 1.055086 0.473019 0.348964 0.046 Uiso 1 1 calc GR . . . .
H62C H 1.058096 0.537117 0.413148 0.046 Uiso 1 1 calc GR . . . .
C46 C 0.79832(17) 0.84659(13) 0.34859(11) 0.0376(4) Uani 1 1 d . . . . .
H46A H 0.800556 0.866695 0.393871 0.056 Uiso 1 1 calc GR . . . .
H46B H 0.768933 0.887042 0.320386 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.867417 0.854283 0.341955 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.62246(14) 0.72365(16) 0.33995(10) 0.0361(4) Uani 1 1 d . . . . .
H47A H 0.582118 0.655385 0.327248 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.593607 0.765066 0.312335 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.621363 0.740414 0.385234 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.17893(19) 0.2726(2) 0.33862(9) 0.0492(6) Uani 1 1 d . . . . .
H20A H 0.236426 0.313476 0.321470 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.204258 0.241238 0.375174 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.140928 0.312994 0.353202 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.01581(19) 0.1282(2) 0.30870(13) 0.0549(7) Uani 1 1 d . . . . .
H19A H -0.024272 0.167235 0.322151 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.038848 0.095834 0.345460 0.082 Uiso 1 1 calc GR . . . .
H19C H -0.026268 0.079218 0.273423 0.082 Uiso 1 1 calc GR . . . .
C84 C -0.0980(2) 0.1724(2) 0.49983(16) 0.0564(6) Uani 1 1 d . . . . .
H84A H -0.110223 0.217588 0.468414 0.085 Uiso 1 1 calc GR . . . .
H84B H -0.056550 0.209289 0.540390 0.085 Uiso 1 1 calc GR . . . .
H84C H -0.163195 0.130743 0.508026 0.085 Uiso 1 1 calc GR . . . .
C86 C -0.0310(2) 0.0292(2) 0.51152(11) 0.0469(5) Uani 1 1 d . . . . .
H86A H -0.099606 -0.015918 0.512114 0.056 Uiso 1 1 calc R . . . .
H86B H 0.000801 0.056345 0.556713 0.056 Uiso 1 1 calc R . . . .
C89 C 0.6341(3) 0.08279(19) 0.3572(2) 0.0764(12) Uani 1 1 d . . . . .
H89A H 0.665174 0.144482 0.385471 0.092 Uiso 1 1 calc R . . . .
H89B H 0.562927 0.077866 0.338790 0.092 Uiso 1 1 calc R . . . .
C85 C -0.0429(2) 0.1105(2) 0.47322(13) 0.0556(6) Uani 1 1 d . . . . .
H85A H -0.079862 0.082899 0.428913 0.067 Uiso 1 1 calc R . . . .
H85B H 0.025545 0.153020 0.469648 0.067 Uiso 1 1 calc R . . . .
C88 C 0.6349(3) -0.0016(2) 0.3972(2) 0.0723(11) Uani 1 1 d . . . . .
H88A H 0.607338 -0.063079 0.368509 0.087 Uiso 1 1 calc R . . . .
H88B H 0.705765 0.005328 0.417640 0.087 Uiso 1 1 calc R . . . .
C90 C 0.6926(2) 0.0843(2) 0.3021(2) 0.0856(15) Uani 1 1 d . . . . .
H90A H 0.664397 0.020264 0.276208 0.103 Uiso 1 1 calc R . . . .
H90B H 0.764460 0.092895 0.321151 0.103 Uiso 1 1 calc R . . . .
C91 C 0.6897(3) 0.1634(2) 0.2565(3) 0.104(2) Uani 1 1 d . . . . .
H91A H 0.728223 0.227992 0.279976 0.125 Uiso 1 1 calc R . . A 2
H91B H 0.618463 0.161573 0.241669 0.125 Uiso 1 1 calc R . . A 2
C87 C 0.5775(4) -0.0056(3) 0.4447(2) 0.0984(17) Uani 1 1 d . . . . .
H87A H 0.505767 -0.020363 0.424456 0.148 Uiso 1 1 calc GR . . . .
H87B H 0.600885 0.057142 0.470891 0.148 Uiso 1 1 calc GR . . . .
H87C H 0.585170 -0.056550 0.472466 0.148 Uiso 1 1 calc GR . . . .
C93 C 0.7558(6) 0.1973(7) 0.2330(4) 0.031(2) Uani 0.212(10) 1 d . . P B 1
H93A H 0.819262 0.208827 0.264328 0.046 Uiso 0.212(10) 1 calc GR . P B 1
H93B H 0.751585 0.259190 0.217899 0.046 Uiso 0.212(10) 1 calc GR . P B 1
H93C H 0.754434 0.153556 0.196037 0.046 Uiso 0.212(10) 1 calc GR . P B 1
C92 C 0.7415(3) 0.1465(4) 0.1910(3) 0.092(3) Uani 0.788(10) 1 d . . P B 2
H92A H 0.801999 0.127185 0.205163 0.139 Uiso 0.788(10) 1 calc GR . P B 2
H92B H 0.760572 0.207261 0.170478 0.139 Uiso 0.788(10) 1 calc GR . P B 2
H92C H 0.691522 0.095519 0.159837 0.139 Uiso 0.788(10) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C69 1.9975(12) . ?
Co1 C71 2.0394(11) . ?
Co1 C64 2.0657(13) . ?
Co1 C66 2.0620(13) . ?
Co1 C73 1.9645(13) . ?
Co1 C72 1.9833(13) . ?
Co1 C67 2.0943(12) . ?
Co1 C63 2.0760(12) . ?
Co1 C65 2.0606(13) . ?
Co2 C78 2.0230(13) . ?
Co2 C81 2.0991(15) . ?
Co2 C75 2.0166(14) . ?
Co2 C80 2.0540(15) . ?
Co2 C76 1.9725(16) . ?
Co2 C77 1.9729(15) . ?
Co2 C79 2.0544(16) . ?
Co2 C82 2.0789(16) . ?
Co2 C83 2.0524(17) . ?
F1 C2 1.3589(12) . ?
F2 C9 1.3610(13) . ?
F4 C4 1.3569(13) . ?
F3 C7 1.3568(13) . ?
N2 C48 1.4253(14) . ?
N2 C37 1.3852(14) . ?
N2 C38 1.4671(15) . ?
N1 C37 1.3881(14) . ?
N1 C40 1.4286(15) . ?
N1 C39 1.4706(15) . ?
N4 C25 1.4282(15) . ?
N4 C11 1.3893(14) . ?
N4 C21 1.4720(15) . ?
N3 C12 1.4351(15) . ?
N3 C95 1.4714(15) . ?
N3 C11 1.3912(14) . ?
C1 C6 1.4610(14) . ?
C1 C2 1.3636(14) . ?
C1 C10 1.4673(15) . ?
C48 C52 1.4038(16) . ?
C48 C49 1.4116(16) . ?
C6 C7 1.3641(15) . ?
C6 C5 1.4677(15) . ?
C8 C7 1.4379(15) . ?
C8 C9 1.4470(15) . ?
C8 C37 1.3896(14) . ?
C69 C70 1.5292(16) . ?
C69 C73 1.431(2) . ?
C52 C51 1.3978(16) . ?
C52 C56 1.5198(17) . ?
C2 C3 1.4400(15) . ?
C70 C71 1.5310(15) . ?
C70 C10 1.5426(15) . ?
C13 C12 1.4084(16) . ?
C13 C14 1.3977(16) . ?
C13 C22 1.5173(17) . ?
C12 C17 1.4098(16) . ?
C49 C50 1.3952(18) . ?
C49 C53 1.5184(19) . ?
C71 C72 1.4222(17) . ?
C9 C10 1.3513(14) . ?
C25 C30 1.4027(18) . ?
C25 C26 1.4108(17) . ?
C17 C16 1.3978(18) . ?
C17 C18 1.514(2) . ?
C4 C3 1.4486(15) . ?
C4 C5 1.3515(15) . ?
C3 C11 1.3897(15) . ?
C15 C16 1.389(2) . ?
C15 C14 1.3851(19) . ?
C30 C29 1.4030(18) . ?
C30 C34 1.5150(18) . ?
C26 C27 1.3922(19) . ?
C26 C31 1.522(2) . ?
C64 C66 1.432(2) . ?
C64 C65 1.417(2) . ?
C78 C74 1.5190(18) . ?
C78 C77 1.426(2) . ?
C66 C67 1.4207(19) . ?
C73 C72 1.421(2) . ?
C51 C59 1.383(2) . ?
C24 C22 1.5320(19) . ?
C67 C63 1.4200(19) . ?
C63 C65 1.4349(19) . ?
C45 C94 1.517(2) . ?
C45 C46 1.538(2) . ?
C45 C47 1.534(2) . ?
C94 C40 1.4102(18) . ?
C94 C44 1.405(2) . ?
C27 C28 1.391(3) . ?
C5 C74 1.5330(16) . ?
C40 C41 1.4093(18) . ?
C39 C38 1.5225(17) . ?
C95 C21 1.5247(18) . ?
C81 C80 1.416(3) . ?
C81 C82 1.408(3) . ?
C60 C41 1.521(2) . ?
C60 C61 1.535(2) . ?
C60 C62 1.537(2) . ?
C22 C23 1.5364(18) . ?
C50 C59 1.386(2) . ?
C56 C58 1.5339(18) . ?
C56 C57 1.5327(19) . ?
C41 C42 1.3919(18) . ?
C53 C55 1.537(2) . ?
C53 C54 1.536(2) . ?
C75 C74 1.5435(19) . ?
C75 C76 1.435(2) . ?
C80 C79 1.427(3) . ?
C31 C32 1.536(2) . ?
C31 C33 1.532(2) . ?
C29 C28 1.390(2) . ?
C76 C77 1.424(3) . ?
C34 C36 1.523(2) . ?
C34 C35 1.534(2) . ?
C44 C43 1.389(3) . ?
C42 C43 1.384(3) . ?
C79 C83 1.413(3) . ?
C18 C20 1.537(3) . ?
C18 C19 1.538(3) . ?
C82 C83 1.425(3) . ?
C84 C85 1.506(4) . ?
C86 C86 1.511(5) 2_556 ?
C86 C85 1.491(4) . ?
C89 C88 1.515(5) . ?
C89 C90 1.533(7) . ?
C88 C87 1.383(7) . ?
C90 C91 1.531(5) . ?
C91 C93 1.118(10) . ?
C91 C92 1.711(9) . ?

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
C69 Co1 C71 67.06(5) . . ?
C69 Co1 C64 126.70(6) . . ?
C69 Co1 C66 167.01(6) . . ?
C69 Co1 C67 147.57(5) . . ?
C69 Co1 C63 113.14(5) . . ?
C69 Co1 C65 103.84(5) . . ?
C71 Co1 C64 110.90(5) . . ?
C71 Co1 C66 112.00(5) . . ?
C71 Co1 C67 140.51(5) . . ?
C71 Co1 C63 178.64(5) . . ?
C71 Co1 C65 138.09(5) . . ?
C64 Co1 C67 67.57(5) . . ?
C64 Co1 C63 67.86(5) . . ?
C66 Co1 C64 40.60(6) . . ?
C66 Co1 C67 39.97(5) . . ?
C66 Co1 C63 67.47(5) . . ?
C73 Co1 C69 42.34(6) . . ?
C73 Co1 C71 69.27(5) . . ?
C73 Co1 C64 168.74(6) . . ?
C73 Co1 C66 150.50(6) . . ?
C73 Co1 C72 42.20(6) . . ?
C73 Co1 C67 119.95(5) . . ?
C73 Co1 C63 111.83(5) . . ?
C73 Co1 C65 132.31(6) . . ?
C72 Co1 C69 70.11(5) . . ?
C72 Co1 C71 41.38(5) . . ?
C72 Co1 C64 144.52(6) . . ?
C72 Co1 C66 118.42(6) . . ?
C72 Co1 C67 116.96(5) . . ?
C72 Co1 C63 139.98(5) . . ?
C72 Co1 C65 173.84(6) . . ?
C63 Co1 C67 39.81(5) . . ?
C65 Co1 C64 40.17(6) . . ?
C65 Co1 C66 67.74(6) . . ?
C65 Co1 C67 67.43(5) . . ?
C65 Co1 C63 40.59(5) . . ?
C78 Co2 C81 153.39(6) . . ?
C78 Co2 C80 162.26(7) . . ?
C78 Co2 C79 123.17(7) . . ?
C78 Co2 C82 117.83(7) . . ?
C78 Co2 C83 104.37(7) . . ?
C75 Co2 C78 67.10(5) . . ?
C75 Co2 C81 135.60(7) . . ?
C75 Co2 C80 108.62(7) . . ?
C75 Co2 C79 110.93(7) . . ?
C75 Co2 C82 174.97(7) . . ?
C75 Co2 C83 141.34(8) . . ?
C80 Co2 C81 39.84(7) . . ?
C80 Co2 C82 67.03(7) . . ?
C76 Co2 C78 69.58(6) . . ?
C76 Co2 C81 115.88(7) . . ?
C76 Co2 C75 42.14(7) . . ?
C76 Co2 C80 119.72(8) . . ?
C76 Co2 C79 147.45(8) . . ?
C76 Co2 C82 137.12(8) . . ?
C76 Co2 C83 171.98(8) . . ?
C77 Co2 C78 41.78(7) . . ?
C77 Co2 C81 123.50(7) . . ?
C77 Co2 C75 70.09(7) . . ?
C77 Co2 C80 154.97(8) . . ?
C77 Co2 C76 42.30(8) . . ?
C77 Co2 C79 164.28(8) . . ?
C77 Co2 C82 112.65(7) . . ?
C77 Co2 C83 129.68(8) . . ?
C79 Co2 C81 67.51(7) . . ?
C79 Co2 C80 40.65(8) . . ?
C79 Co2 C82 67.68(7) . . ?
C82 Co2 C81 39.40(8) . . ?
C83 Co2 C81 67.07(7) . . ?
C83 Co2 C80 67.59(8) . . ?
C83 Co2 C79 40.24(8) . . ?
C83 Co2 C82 40.36(8) . . ?
C48 N2 C38 120.01(9) . . ?
C37 N2 C48 126.41(9) . . ?
C37 N2 C38 110.54(9) . . ?
C37 N1 C40 124.75(9) . . ?
C37 N1 C39 109.39(9) . . ?
C40 N1 C39 118.04(9) . . ?
C25 N4 C21 119.11(9) . . ?
C11 N4 C25 127.38(10) . . ?
C11 N4 C21 110.42(9) . . ?
C12 N3 C95 117.52(9) . . ?
C11 N3 C12 124.54(9) . . ?
C11 N3 C95 109.28(9) . . ?
C6 C1 C10 117.84(9) . . ?
C2 C1 C6 117.81(9) . . ?
C2 C1 C10 124.28(9) . . ?
C52 C48 N2 120.70(10) . . ?
C52 C48 C49 121.31(10) . . ?
C49 C48 N2 117.95(10) . . ?
C1 C6 C5 117.69(9) . . ?
C7 C6 C1 117.82(9) . . ?
C7 C6 C5 124.43(9) . . ?
C7 C8 C9 112.35(9) . . ?
C37 C8 C7 124.87(10) . . ?
C37 C8 C9 122.77(10) . . ?
C70 C69 Co1 92.95(7) . . ?
C73 C69 Co1 67.60(7) . . ?
C73 C69 C70 109.48(10) . . ?
C48 C52 C56 123.26(10) . . ?
C51 C52 C48 118.05(11) . . ?
C51 C52 C56 118.60(11) . . ?
F1 C2 C1 118.29(9) . . ?
F1 C2 C3 116.44(9) . . ?
C1 C2 C3 125.07(9) . . ?
F3 C7 C6 118.98(10) . . ?
F3 C7 C8 116.10(9) . . ?
C6 C7 C8 124.68(10) . . ?
C69 C70 C71 93.57(9) . . ?
C69 C70 C10 115.61(9) . . ?
C71 C70 C10 116.58(9) . . ?
C12 C13 C22 121.93(10) . . ?
C14 C13 C12 118.50(11) . . ?
C14 C13 C22 119.57(10) . . ?
C13 C12 N3 116.98(10) . . ?
C13 C12 C17 121.30(10) . . ?
C17 C12 N3 121.56(10) . . ?
C48 C49 C53 121.93(11) . . ?
C50 C49 C48 118.10(12) . . ?
C50 C49 C53 119.97(11) . . ?
C70 C71 Co1 91.28(7) . . ?
C72 C71 Co1 67.20(7) . . ?
C72 C71 C70 110.17(10) . . ?
F2 C9 C8 114.01(9) . . ?
C10 C9 F2 118.91(9) . . ?
C10 C9 C8 126.73(10) . . ?
N2 C37 N1 108.07(9) . . ?
N2 C37 C8 126.28(9) . . ?
N1 C37 C8 125.65(10) . . ?
C30 C25 N4 120.37(10) . . ?
C30 C25 C26 122.19(11) . . ?
C26 C25 N4 117.27(11) . . ?
C1 C10 C70 121.70(9) . . ?
C9 C10 C1 116.15(9) . . ?
C9 C10 C70 121.74(9) . . ?
C12 C17 C18 124.10(11) . . ?
C16 C17 C12 117.82(12) . . ?
C16 C17 C18 117.98(11) . . ?
F4 C4 C3 114.41(9) . . ?
C5 C4 F4 118.57(9) . . ?
C5 C4 C3 126.67(10) . . ?
C2 C3 C4 112.28(9) . . ?
C11 C3 C2 124.10(9) . . ?
C11 C3 C4 123.48(10) . . ?
C14 C15 C16 119.75(12) . . ?
C25 C30 C34 123.29(11) . . ?
C29 C30 C25 117.67(12) . . ?
C29 C30 C34 118.97(12) . . ?
C25 C26 C31 121.55(12) . . ?
C27 C26 C25 117.94(13) . . ?
C27 C26 C31 120.51(12) . . ?
C66 C64 Co1 69.56(7) . . ?
C65 C64 Co1 69.72(7) . . ?
C65 C64 C66 107.50(11) . . ?
C74 C78 Co2 92.48(8) . . ?
C77 C78 Co2 67.23(8) . . ?
C77 C78 C74 110.47(13) . . ?
C15 C16 C17 121.57(12) . . ?
C64 C66 Co1 69.84(7) . . ?
C67 C66 Co1 71.24(7) . . ?
C67 C66 C64 108.39(12) . . ?
C69 C73 Co1 70.06(7) . . ?
C72 C73 Co1 69.61(7) . . ?
C72 C73 C69 106.56(10) . . ?
C71 C72 Co1 71.43(7) . . ?
C73 C72 Co1 68.19(7) . . ?
C73 C72 C71 106.38(11) . . ?
C59 C51 C52 121.46(12) . . ?
C15 C14 C13 121.01(12) . . ?
C66 C67 Co1 68.79(7) . . ?
C63 C67 Co1 69.40(7) . . ?
C63 C67 C66 108.01(12) . . ?
C67 C63 Co1 70.79(7) . . ?
C67 C63 C65 107.78(11) . . ?
C65 C63 Co1 69.12(7) . . ?
C64 C65 Co1 70.11(8) . . ?
C64 C65 C63 108.30(12) . . ?
C63 C65 Co1 70.28(7) . . ?
C94 C45 C46 110.79(14) . . ?
C94 C45 C47 111.49(14) . . ?
C47 C45 C46 111.70(14) . . ?
C40 C94 C45 123.82(12) . . ?
C44 C94 C45 118.82(13) . . ?
C44 C94 C40 117.27(14) . . ?
C28 C27 C26 121.00(13) . . ?
C6 C5 C74 118.88(9) . . ?
C4 C5 C6 116.76(9) . . ?
C4 C5 C74 123.80(10) . . ?
C94 C40 N1 121.16(11) . . ?
C41 C40 N1 116.94(11) . . ?
C41 C40 C94 121.75(11) . . ?
N1 C39 C38 102.55(9) . . ?
N3 C95 C21 102.32(9) . . ?
C80 C81 Co2 68.37(9) . . ?
C82 C81 Co2 69.52(9) . . ?
C82 C81 C80 107.82(16) . . ?
C41 C60 C61 112.10(12) . . ?
C41 C60 C62 111.13(12) . . ?
C61 C60 C62 109.96(12) . . ?
N4 C11 N3 107.82(9) . . ?
N4 C11 C3 127.08(10) . . ?
C3 C11 N3 125.10(10) . . ?
C13 C22 C24 111.95(10) . . ?
C13 C22 C23 111.11(11) . . ?
C24 C22 C23 109.62(11) . . ?
N2 C38 C39 102.09(9) . . ?
C59 C50 C49 121.27(12) . . ?
C52 C56 C58 109.85(11) . . ?
C52 C56 C57 112.04(10) . . ?
C57 C56 C58 110.37(11) . . ?
C51 C59 C50 119.67(11) . . ?
C40 C41 C60 122.05(11) . . ?
C42 C41 C40 118.40(13) . . ?
C42 C41 C60 119.54(12) . . ?
C49 C53 C55 111.26(12) . . ?
C49 C53 C54 112.17(12) . . ?
C54 C53 C55 109.86(12) . . ?
C74 C75 Co2 91.99(8) . . ?
C76 C75 Co2 67.28(8) . . ?
C76 C75 C74 109.04(12) . . ?
C78 C74 C5 119.52(10) . . ?
C78 C74 C75 93.61(10) . . ?
C5 C74 C75 113.41(10) . . ?
C81 C80 Co2 71.80(9) . . ?
C81 C80 C79 108.58(16) . . ?
C79 C80 Co2 69.69(9) . . ?
C26 C31 C32 111.52(12) . . ?
C26 C31 C33 112.52(13) . . ?
C33 C31 C32 109.69(12) . . ?
C28 C29 C30 120.96(14) . . ?
C75 C76 Co2 70.58(8) . . ?
C77 C76 Co2 68.87(9) . . ?
C77 C76 C75 106.56(13) . . ?
C30 C34 C36 111.21(11) . . ?
C30 C34 C35 110.90(12) . . ?
C36 C34 C35 111.49(13) . . ?
C78 C77 Co2 70.99(8) . . ?
C76 C77 Co2 68.83(9) . . ?
C76 C77 C78 106.29(13) . . ?
C29 C28 C27 120.19(13) . . ?
C43 C44 C94 121.46(15) . . ?
C43 C42 C41 121.08(15) . . ?
C80 C79 Co2 69.66(9) . . ?
C83 C79 Co2 69.80(10) . . ?
C83 C79 C80 107.09(15) . . ?
C17 C18 C20 111.00(16) . . ?
C17 C18 C19 110.43(14) . . ?
C20 C18 C19 112.31(19) . . ?
N4 C21 C95 101.70(9) . . ?
C42 C43 C44 119.97(13) . . ?
C81 C82 Co2 71.08(9) . . ?
C81 C82 C83 108.08(16) . . ?
C83 C82 Co2 68.82(9) . . ?
C79 C83 Co2 69.96(10) . . ?
C79 C83 C82 108.40(16) . . ?
C82 C83 Co2 70.82(10) . . ?
C85 C86 C86 116.7(3) . 2_556 ?
C88 C89 C90 111.7(3) . . ?
C86 C85 C84 115.9(2) . . ?
C87 C88 C89 111.5(3) . . ?
C89 C90 C91 115.1(3) . . ?
C90 C91 C92 110.4(4) . . ?
C93 C91 C90 120.6(6) . . ?

