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

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

data_HL-Re
_database_code_depnum_ccdc_archive 'CCDC 1948657'
loop_
_audit_author_name
_audit_author_address
'Rajib Ghosh'
;SRF
India
;
_audit_update_record             
;
2019-08-22 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H60 N12 O26 Re6'
_chemical_formula_weight         2266.22

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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8908(6)
_cell_length_b                   10.5382(6)
_cell_length_c                   15.9326(10)
_cell_angle_alpha                81.260(2)
_cell_angle_beta                 86.319(2)
_cell_angle_gamma                68.024(2)
_cell_volume                     1522.08(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_F_000             1054
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    11.971
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3970
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14416
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         27.092
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             6336
_reflns_number_gt                5923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1366P)²+2.0983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6336
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1780
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Re01 Re 0.30455(3) 0.11535(3) 0.36438(2) 0.01919(15) Uani 1 1 d . . . . .
Re02 Re 0.64942(3) 0.65569(3) 0.42172(2) 0.01907(15) Uani 1 1 d . . . . .
Re03 Re 0.31401(4) 0.41664(4) 0.04584(2) 0.03087(16) Uani 1 1 d . . . . .
C4 C 0.9331(8) -0.0480(7) 0.4433(4) 0.0134(12) Uani 1 1 d . . . . .
O005 O 0.9508(9) 0.8295(8) 0.9899(5) 0.0453(18) Uani 1 1 d . . . . .
O1 O 0.1638(6) 0.2674(6) 0.3805(4) 0.0295(13) Uani 1 1 d . . . . .
N007 N 0.6951(7) 0.3348(7) 0.7139(4) 0.0216(13) Uani 1 1 d . . . . .
N008 N 0.8508(7) -0.0435(6) 0.2972(4) 0.0191(12) Uani 1 1 d . . . . .
O8 O 0.5837(8) 0.7990(7) 0.3452(4) 0.0365(15) Uani 1 1 d . . . . .
C3 C 0.6601(8) 0.3079(8) 0.2634(5) 0.0191(14) Uani 1 1 d . . . . .
H3 H 0.571329 0.292830 0.262455 0.023 Uiso 1 1 calc R U . . .
N00B N 0.7589(7) 0.2618(6) 0.3281(4) 0.0157(11) Uani 1 1 d . . . . .
O3 O 0.2392(8) 0.0332(7) 0.3002(5) 0.0400(16) Uani 1 1 d . . . . .
O4 O 0.4508(6) 0.1464(6) 0.3158(4) 0.0280(12) Uani 1 1 d . . . . .
C2 C 0.8929(9) 0.2923(7) 0.5169(5) 0.0194(15) Uani 1 1 d . . . . .
H00A H 0.977655 0.321493 0.508973 0.023 Uiso 1 1 calc R U . . .
H00B H 0.823454 0.344725 0.470570 0.023 Uiso 1 1 calc R U . . .
O9 O 0.5786(7) 0.6979(8) 0.5193(4) 0.0447(18) Uani 1 1 d . . . . .
N00G N 0.7760(7) 0.0185(7) 0.1678(4) 0.0217(13) Uani 1 1 d . . . . .
O10 O 0.8377(6) 0.5977(7) 0.4268(5) 0.0360(15) Uani 1 1 d . . . . .
O7 O 0.4271(12) 0.3822(12) -0.0399(5) 0.073(3) Uani 1 1 d . . . . .
N1 N 0.8221(7) 0.3283(6) 0.5984(4) 0.0172(12) Uani 1 1 d . . . . .
N2 N 0.8432(8) 0.3758(7) 0.2282(4) 0.0243(13) Uani 1 1 d . . . . .
C00L C 0.9074(9) 0.0317(8) 0.1692(5) 0.0251(16) Uani 1 1 d . . . . .
H00L H 0.955937 0.063238 0.122018 0.030 Uiso 1 1 calc R U . . .
C00M C 0.8758(8) 0.0920(7) 0.4556(4) 0.0147(13) Uani 1 1 d . . . . .
C00N C 0.9441(8) 0.1407(7) 0.5098(4) 0.0155(13) Uani 1 1 d . . . . .
O11 O 0.5992(9) 0.5264(7) 0.3988(6) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.3537(7) 0.0128(8) 0.4595(5) 0.0453(19) Uani 1 1 d . . . . .
C00Q C 0.7351(8) 0.1893(8) 0.4112(4) 0.0189(14) Uani 1 1 d . . . . .
H00C H 0.674760 0.135611 0.403001 0.023 Uiso 1 1 calc R U . . .
H00D H 0.679831 0.258852 0.448553 0.023 Uiso 1 1 calc R U . . .
C00R C 0.8698(8) 0.3037(8) 0.3062(5) 0.0196(14) Uani 1 1 d . . . . .
H00R H 0.952495 0.285659 0.339900 0.023 Uiso 1 1 calc R U . . .
C00S C 0.7424(9) -0.0282(8) 0.2470(5) 0.0215(14) Uani 1 1 d . . . . .
H00S H 0.656872 -0.046686 0.263648 0.026 Uiso 1 1 calc R U . . .
C00T C 0.9561(9) -0.0081(9) 0.2495(5) 0.0248(16) Uani 1 1 d . . . . .
H00T H 1.045822 -0.011231 0.269499 0.030 Uiso 1 1 calc R U . . .
C00U C 0.7132(9) 0.3786(8) 0.2015(5) 0.0245(15) Uani 1 1 d . . . . .
H00U H 0.668235 0.422848 0.148444 0.029 Uiso 1 1 calc R U . . .
C00V C 0.8540(8) -0.1015(7) 0.3890(4) 0.0170(13) Uani 1 1 d . . . . .
H00E H 0.752573 -0.079042 0.410248 0.020 Uiso 1 1 calc R U . . .
H00F H 0.901464 -0.203396 0.394549 0.020 Uiso 1 1 calc R U . . .
C00W C 0.8213(9) 0.4398(8) 0.6350(5) 0.0263(17) Uani 1 1 d . . . . .
H00W H 0.868699 0.501713 0.613531 0.032 Uiso 1 1 calc R U . . .
O5 O 0.1977(13) 0.5821(13) 0.0277(9) 0.104(5) Uani 1 1 d . . . . .
C00Y C 0.6056(10) 0.2972(11) 0.7851(6) 0.035(2) Uani 1 1 d . . . . .
H00G H 0.538309 0.261169 0.762454 0.042 Uiso 1 1 calc R U . . .
H00H H 0.545899 0.381368 0.810205 0.042 Uiso 1 1 calc R U . . .
O6 O 0.4108(10) 0.3902(10) 0.1349(5) 0.054(2) Uani 1 1 d . . . . .
C60 C 0.5476(13) 0.0235(13) 0.1113(7) 0.048(3) Uani 1 1 d . . . . .
H60A H 0.577466 -0.077320 0.121098 0.072 Uiso 1 1 calc R U . . .
H60B H 0.482825 0.061111 0.062145 0.072 Uiso 1 1 calc R U . . .
H60C H 0.496166 0.062196 0.161583 0.072 Uiso 1 1 calc R U . . .
C011 C 0.7417(8) 0.2697(7) 0.6473(5) 0.0210(14) Uani 1 1 d . . . . .
H011 H 0.721184 0.192826 0.636009 0.025 Uiso 1 1 calc R U . . .
C012 C 0.9369(9) 0.4436(9) 0.1820(5) 0.0280(17) Uani 1 1 d . . . . .
H01A H 0.945995 0.427743 0.121889 0.034 Uiso 1 1 calc R U . . .
H01B H 1.035596 0.403091 0.207058 0.034 Uiso 1 1 calc R U . . .
C013 C 0.8724(16) 0.6003(13) 0.1866(7) 0.051(3) Uani 1 1 d . . . . .
H01C H 0.772051 0.639097 0.165656 0.077 Uiso 1 1 calc R U . . .
H01D H 0.931322 0.645087 0.151471 0.077 Uiso 1 1 calc R U . . .
H01E H 0.872683 0.616132 0.245615 0.077 Uiso 1 1 calc R U . . .
C014 C 0.6977(11) 0.1900(11) 0.8539(6) 0.038(2) Uani 1 1 d . . . . .
H01F H 0.747001 0.102380 0.831329 0.057 Uiso 1 1 calc R U . . .
H01G H 0.635126 0.176602 0.901923 0.057 Uiso 1 1 calc R U . . .
H01H H 0.770630 0.221450 0.872949 0.057 Uiso 1 1 calc R U . . .
C015 C 0.7408(10) 0.4439(9) 0.7069(5) 0.0271(17) Uani 1 1 d . . . . .
H015 H 0.719838 0.509697 0.745243 0.033 Uiso 1 1 calc R U . . .
O12 O 0.2191(12) 0.3091(15) 0.0599(9) 0.096(4) Uani 1 1 d . . . . .
C1 C 0.6804(11) 0.0609(11) 0.0943(6) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.735534 0.016229 0.045791 0.047 Uiso 1 1 calc R U . . .
H1B H 0.649097 0.162140 0.078120 0.047 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
Re01 O2 1.704(7) . ?
Re01 O4 1.713(5) . ?
Re01 O3 1.728(6) . ?
Re01 O1 1.726(6) . ?
Re02 O11 1.708(6) . ?
Re02 O9 1.715(6) . ?
Re02 O8 1.731(6) . ?
Re02 O10 1.732(6) . ?
Re03 O5 1.684(11) . ?
Re03 O6 1.692(7) . ?
Re03 O7 1.703(8) . ?
Re03 O12 1.705(11) . ?
C4 C00M 1.409(9) . ?
C4 C00N 1.412(10) 2_756 ?
C4 C00V 1.498(9) . ?
N007 C011 1.315(10) . ?
N007 C015 1.372(11) . ?
N007 C00Y 1.492(10) . ?
N008 C00S 1.325(10) . ?
N008 C00T 1.380(10) . ?
N008 C00V 1.495(9) . ?
C3 C00U 1.344(11) . ?
C3 N00B 1.370(9) . ?
C3 H3 0.9500 . ?
N00B C00R 1.336(9) . ?
N00B C00Q 1.477(9) . ?
C2 N1 1.468(9) . ?
C2 C00N 1.504(9) . ?
C2 H00A 0.9900 . ?
C2 H00B 0.9900 . ?
N00G C00S 1.351(10) . ?
N00G C00L 1.359(11) . ?
N00G C1 1.460(11) . ?
N1 C011 1.327(10) . ?
N1 C00W 1.386(9) . ?
N2 C00R 1.341(10) . ?
N2 C00U 1.369(11) . ?
N2 C012 1.470(10) . ?
C00L C00T 1.345(11) . ?
C00L H00L 0.9500 . ?
C00M C00N 1.392(10) . ?
C00M C00Q 1.524(10) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00W C015 1.348(11) . ?
C00W H00W 0.9500 . ?
C00Y C014 1.513(14) . ?
C00Y H00G 0.9900 . ?
C00Y H00H 0.9900 . ?
C60 C1 1.504(17) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C011 H011 0.9500 . ?
C012 C013 1.543(15) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 H015 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 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
O2 Re01 O4 110.7(3) . . ?
O2 Re01 O3 108.8(4) . . ?
O4 Re01 O3 109.5(3) . . ?
O2 Re01 O1 109.2(3) . . ?
O4 Re01 O1 111.3(3) . . ?
O3 Re01 O1 107.3(3) . . ?
O11 Re02 O9 108.5(4) . . ?
O11 Re02 O8 110.1(4) . . ?
O9 Re02 O8 109.9(3) . . ?
O11 Re02 O10 109.5(3) . . ?
O9 Re02 O10 108.4(3) . . ?
O8 Re02 O10 110.4(3) . . ?
O5 Re03 O6 110.3(5) . . ?
O5 Re03 O7 108.4(7) . . ?
O6 Re03 O7 110.6(5) . . ?
O5 Re03 O12 109.9(7) . . ?
O6 Re03 O12 108.1(6) . . ?
O7 Re03 O12 109.5(6) . . ?
C00M C4 C00N 119.5(6) . 2_756 ?
C00M C4 C00V 120.1(6) . . ?
C00N C4 C00V 120.0(6) 2_756 . ?
C011 N007 C015 109.0(6) . . ?
C011 N007 C00Y 125.6(7) . . ?
C015 N007 C00Y 125.4(7) . . ?
C00S N008 C00T 109.2(7) . . ?
C00S N008 C00V 121.9(6) . . ?
C00T N008 C00V 128.7(7) . . ?
C00U C3 N00B 106.6(7) . . ?
C00U C3 H3 126.7 . . ?
N00B C3 H3 126.7 . . ?
C00R N00B C3 109.4(6) . . ?
C00R N00B C00Q 126.8(6) . . ?
C3 N00B C00Q 123.6(6) . . ?
N1 C2 C00N 113.8(6) . . ?
N1 C2 H00A 108.8 . . ?
C00N C2 H00A 108.8 . . ?
N1 C2 H00B 108.8 . . ?
C00N C2 H00B 108.8 . . ?
H00A C2 H00B 107.7 . . ?
C00S N00G C00L 109.0(6) . . ?
C00S N00G C1 125.4(7) . . ?
C00L N00G C1 125.3(7) . . ?
C011 N1 C00W 107.7(6) . . ?
C011 N1 C2 128.2(6) . . ?
C00W N1 C2 124.0(6) . . ?
C00R N2 C00U 108.3(7) . . ?
C00R N2 C012 124.9(7) . . ?
C00U N2 C012 126.8(7) . . ?
C00T C00L N00G 107.5(7) . . ?
C00T C00L H00L 126.3 . . ?
N00G C00L H00L 126.3 . . ?
C00N C00M C4 120.5(7) . . ?
C00N C00M C00Q 120.0(6) . . ?
C4 C00M C00Q 119.5(6) . . ?
C00M C00N C4 119.9(6) . 2_756 ?
C00M C00N C2 121.0(7) . . ?
C4 C00N C2 119.0(6) 2_756 . ?
N00B C00Q C00M 113.7(6) . . ?
N00B C00Q H00C 108.8 . . ?
C00M C00Q H00C 108.8 . . ?
N00B C00Q H00D 108.8 . . ?
C00M C00Q H00D 108.8 . . ?
H00C C00Q H00D 107.7 . . ?
N00B C00R N2 107.7(6) . . ?
N00B C00R H00R 126.2 . . ?
N2 C00R H00R 126.2 . . ?
N008 C00S N00G 107.3(7) . . ?
N008 C00S H00S 126.3 . . ?
N00G C00S H00S 126.3 . . ?
C00L C00T N008 106.9(7) . . ?
C00L C00T H00T 126.5 . . ?
N008 C00T H00T 126.5 . . ?
C3 C00U N2 108.1(7) . . ?
C3 C00U H00U 125.9 . . ?
N2 C00U H00U 125.9 . . ?
C4 C00V N008 113.5(5) . . ?
C4 C00V H00E 108.9 . . ?
N008 C00V H00E 108.9 . . ?
C4 C00V H00F 108.9 . . ?
N008 C00V H00F 108.9 . . ?
H00E C00V H00F 107.7 . . ?
C015 C00W N1 107.2(7) . . ?
C015 C00W H00W 126.4 . . ?
N1 C00W H00W 126.4 . . ?
N007 C00Y C014 112.6(7) . . ?
N007 C00Y H00G 109.1 . . ?
C014 C00Y H00G 109.1 . . ?
N007 C00Y H00H 109.1 . . ?
C014 C00Y H00H 109.1 . . ?
H00G C00Y H00H 107.8 . . ?
C1 C60 H60A 109.5 . . ?
C1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C011 N007 109.3(7) . . ?
N1 C011 H011 125.4 . . ?
N007 C011 H011 125.4 . . ?
N2 C012 C013 110.5(8) . . ?
N2 C012 H01A 109.5 . . ?
C013 C012 H01A 109.5 . . ?
N2 C012 H01B 109.5 . . ?
C013 C012 H01B 109.5 . . ?
H01A C012 H01B 108.1 . . ?
C012 C013 H01C 109.5 . . ?
C012 C013 H01D 109.5 . . ?
H01C C013 H01D 109.5 . . ?
C012 C013 H01E 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00Y C014 H01F 109.5 . . ?
C00Y C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?
C00Y C014 H01H 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00W C015 N007 106.8(7) . . ?
C00W C015 H015 126.6 . . ?
N007 C015 H015 126.6 . . ?
N00G C1 C60 112.5(8) . . ?
N00G C1 H1A 109.1 . . ?
C60 C1 H1A 109.1 . . ?
N00G C1 H1B 109.1 . . ?
C60 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?

_refine_diff_density_max         2.580
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.453

####################################################################### 
# 
# 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_Recystalised_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1956499'
loop_
_audit_author_name
_audit_author_address
'Rajib Ghosh'
;IACS
India
;
_audit_update_record             
;
2019-09-28 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H72 N16 O24 Re6'
_chemical_formula_weight         2398.43

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'
N N 0.0061 0.0033 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.616(4)
_cell_length_b                   12.479(5)
_cell_length_c                   15.960(7)
_cell_angle_alpha                109.630(8)
_cell_angle_beta                 102.850(8)
_cell_angle_gamma                90.878(8)
_cell_volume                     1750.3(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5218
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_F_000             1126
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    10.416
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2139
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36844
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         26.793
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7368
_reflns_number_gt                4577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+0.2761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7368
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2959
_refine_ls_wR_factor_gt          0.2508
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Re2 Re 0.27607(8) 0.72171(6) 0.16603(6) 0.0300(3) Uani 1 1 d . . . . .
Re1 Re -0.00230(8) 0.79822(8) 0.40083(7) 0.0427(3) Uani 1 1 d . . . . .
Re3 Re 0.75498(9) 0.36932(8) 0.32669(7) 0.0431(3) Uani 1 1 d . . . . .
N004 N 0.8084(13) 0.7231(13) 0.6457(10) 0.023(3) Uani 1 1 d . . . . .
N005 N 0.5620(13) 0.8106(12) 0.5226(10) 0.023(3) Uani 1 1 d . . . . .
O11 O 0.2654(14) 0.8544(12) 0.1565(10) 0.038(3) Uani 1 1 d . . . . .
O1 O 0.7105(15) 0.5023(13) 0.3446(11) 0.045(4) Uani 1 1 d . . . . .
N008 N 0.8547(15) 0.5872(14) 0.8527(12) 0.034(4) Uani 1 1 d . . . . .
O10 O 0.3993(16) 0.7297(13) 0.2639(11) 0.045(4) Uani 1 1 d . . . . .
N00A N 0.7375(13) 0.4932(11) 0.7172(10) 0.024(3) Uani 1 1 d . . . . .
N00B N 0.9024(13) 0.8937(12) 0.7317(11) 0.024(3) Uani 1 1 d . . . . .
C1 C 0.6395(17) 0.5543(16) 0.5376(12) 0.024(4) Uani 1 1 d . . . . .
N1 N 0.4616(14) 0.9438(12) 0.6070(10) 0.024(3) Uani 1 1 d . . . . .
O9 O 0.1140(15) 0.6721(14) 0.1706(12) 0.056(5) Uani 1 1 d . . . . .
O4 O 0.8726(16) 0.3422(16) 0.2605(11) 0.059(5) Uani 1 1 d . . . . .
C00G C 0.6495(16) 0.9091(15) 0.5493(13) 0.025(4) Uani 1 1 d . . . . .
H00G H 0.736349 0.917127 0.534414 0.030 Uiso 1 1 calc R U . . .
C00H C 0.7826(18) 0.8739(15) 0.7647(14) 0.028(4) Uani 1 1 d . . . . .
H00H H 0.751711 0.923327 0.813752 0.034 Uiso 1 1 calc R U . . .
O7 O -0.1148(15) 0.8385(16) 0.3200(13) 0.057(5) Uani 1 1 d . . . . .
O5 O 0.1702(15) 0.8469(12) 0.4181(11) 0.046(4) Uani 1 1 d . . . . .
C00K C 0.9141(17) 0.8043(15) 0.6619(12) 0.025(4) Uani 1 1 d . . . . .
H00K H 0.984151 0.798221 0.629102 0.029 Uiso 1 1 calc R U . . .
C00L C 0.7117(19) 0.5962(16) 0.8499(14) 0.031(4) Uani 1 1 d . . . . .
H00L H 0.672820 0.637788 0.898016 0.037 Uiso 1 1 calc R U . . .
C00M C 0.5954(16) 0.4581(15) 0.5581(13) 0.024(4) Uani 1 1 d . . . . .
C00N C 1.002(2) 1.0003(16) 0.7734(17) 0.042(5) Uani 1 1 d . . . . .
H00A H 0.946873 1.066127 0.781730 0.050 Uiso 1 1 calc R U . . .
H00B H 1.062114 1.002536 0.732666 0.050 Uiso 1 1 calc R U . . .
C00O C 0.5869(17) 0.9914(15) 0.6006(13) 0.027(4) Uani 1 1 d . . . . .
H00O H 0.621841 1.068175 0.627675 0.032 Uiso 1 1 calc R U . . .
C00P C 0.7227(17) 0.7671(16) 0.7092(13) 0.027(4) Uani 1 1 d . . . . .
H00P H 0.640598 0.729706 0.712288 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.5915(16) 0.6974(15) 0.4598(11) 0.021(4) Uani 1 1 d . . . . .
H00C H 0.546074 0.689949 0.397146 0.026 Uiso 1 1 calc R U . . .
H00D H 0.694030 0.698146 0.465119 0.026 Uiso 1 1 calc R U . . .
C00R C 0.871(2) 0.5270(17) 0.7729(14) 0.033(4) Uani 1 1 d . . . . .
H00R H 0.957319 0.509959 0.756639 0.040 Uiso 1 1 calc R U . . .
C00S C 0.445(2) 0.8331(16) 0.5576(13) 0.030(4) Uani 1 1 d . . . . .
H00S H 0.368507 0.781063 0.548786 0.036 Uiso 1 1 calc R U . . .
O12 O 0.317(2) 0.6293(17) 0.0711(13) 0.068(5) Uani 1 1 d . . . . .
C00U C 0.356(2) 1.0053(18) 0.6575(15) 0.040(5) Uani 1 1 d . . . . .
H00E H 0.352284 1.081228 0.653688 0.048 Uiso 1 1 calc R U . . .
H00F H 0.261706 0.964347 0.629331 0.048 Uiso 1 1 calc R U . . .
N00V N 0.631(2) 0.8985(18) 0.9301(16) 0.063(6) Uani 1 1 d . . . . .
O8 O -0.0158(15) 0.6541(18) 0.3676(17) 0.077(7) Uani 1 1 d . . . . .
C00X C 0.7921(16) 0.6058(15) 0.5743(13) 0.024(4) Uani 1 1 d . . . . .
H00I H 0.830065 0.610255 0.523972 0.029 Uiso 1 1 calc R U . . .
H00J H 0.848322 0.556034 0.600786 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.7047(18) 0.4118(15) 0.6175(12) 0.027(4) Uani 1 1 d . . . . .
H00M H 0.791945 0.403526 0.595942 0.032 Uiso 1 1 calc R U . . .
H00N H 0.667827 0.336999 0.613577 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.6410(18) 0.5356(15) 0.7672(13) 0.026(4) Uani 1 1 d . . . . .
H00Z H 0.541815 0.523468 0.746069 0.032 Uiso 1 1 calc R U . . .
C010 C 1.094(3) 1.006(2) 0.8642(18) 0.070(9) Uani 1 1 d . . . . .
H01A H 1.034572 0.988034 0.899918 0.104 Uiso 1 1 calc R U . . .
H01B H 1.141497 1.081479 0.896198 0.104 Uiso 1 1 calc R U . . .
H01C H 1.163366 0.951711 0.854612 0.104 Uiso 1 1 calc R U . . .
C011 C 0.975(2) 0.644(2) 0.9316(16) 0.050(6) Uani 1 1 d . . . . .
H01D H 1.058580 0.602407 0.925132 0.060 Uiso 1 1 calc R U . . .
H01E H 0.950365 0.643708 0.987411 0.060 Uiso 1 1 calc R U . . .
C012 C 0.535(2) 0.8683(19) 0.9430(17) 0.045(6) Uani 1 1 d . . . . .
O2 O 0.822(2) 0.352(2) 0.4258(13) 0.093(8) Uani 1 1 d . . . . .
O6 O -0.053(2) 0.850(3) 0.5015(16) 0.113(10) Uani 1 1 d . . . . .
C015 C 1.007(2) 0.762(2) 0.9378(15) 0.045(5) Uani 1 1 d . . . . .
H01F H 1.002472 0.813812 0.997053 0.067 Uiso 1 1 calc R U . . .
H01G H 0.938356 0.778958 0.891212 0.067 Uiso 1 1 calc R U . . .
H01H H 1.101568 0.771409 0.928995 0.067 Uiso 1 1 calc R U . . .
C016 C 0.414(3) 0.817(2) 0.967(2) 0.067(8) Uani 1 1 d . . . . .
H01I H 0.431387 0.739932 0.963810 0.100 Uiso 1 1 calc R U . . .
H01J H 0.325900 0.815270 0.924126 0.100 Uiso 1 1 calc R U . . .
H01K H 0.408365 0.861343 1.027732 0.100 Uiso 1 1 calc R U . . .
C018 C 0.398(2) 1.014(2) 0.7543(16) 0.053(6) Uani 1 1 d . . . . .
H01L H 0.395739 0.939242 0.758129 0.080 Uiso 1 1 calc R U . . .
H01M H 0.332871 1.057760 0.786629 0.080 Uiso 1 1 calc R U . . .
H01N H 0.493584 1.052039 0.781378 0.080 Uiso 1 1 calc R U . . .
N019 N 0.716(3) 0.716(2) 0.0794(18) 0.085(8) Uani 1 1 d . . . . .
O3 O 0.5993(16) 0.292(2) 0.283(2) 0.126(12) Uani 1 1 d . . . . .
C01B C 0.706(2) 0.653(2) 0.1120(16) 0.044(6) Uani 1 1 d . . . . .
C01C C 0.695(3) 0.582(3) 0.161(2) 0.065(8) Uani 1 1 d . . . . .
H01P H 0.709444 0.627122 0.224983 0.097 Uiso 1 1 calc R U . . .
H01Q H 0.767559 0.529675 0.153771 0.097 Uiso 1 1 calc R U . . .
H01R H 0.602334 0.540125 0.139046 0.097 Uiso 1 1 calc R U . . .
C30 C 0.5414(17) 0.5940(15) 0.4771(12) 0.021(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
Re2 O9 1.693(14) . ?
Re2 O12 1.698(18) . ?
Re2 O10 1.710(15) . ?
Re2 O11 1.715(13) . ?
Re1 O8 1.69(2) . ?
Re1 O5 1.688(14) . ?
Re1 O6 1.702(18) . ?
Re1 O7 1.708(16) . ?
Re3 O3 1.642(19) . ?
Re3 O2 1.66(2) . ?
Re3 O1 1.666(16) . ?
Re3 O4 1.677(15) . ?
N004 C00K 1.34(2) . ?
N004 C00P 1.42(2) . ?
N004 C00X 1.50(2) . ?
N005 C00S 1.35(2) . ?
N005 C00G 1.36(2) . ?
N005 C00Q 1.51(2) . ?
N008 C00R 1.29(3) . ?
N008 C00L 1.37(2) . ?
N008 C011 1.47(3) . ?
N00A C00Z 1.36(2) . ?
N00A C00R 1.36(2) . ?
N00A C00Y 1.53(2) . ?
N00B C00K 1.31(2) . ?
N00B C00H 1.42(2) . ?
N00B C00N 1.49(2) . ?
C1 C30 1.41(2) . ?
C1 C00M 1.43(3) . ?
C1 C00X 1.50(2) . ?
N1 C00S 1.33(2) . ?
N1 C00O 1.37(2) . ?
N1 C00U 1.49(2) . ?
C00G C00O 1.33(2) . ?
C00G H00G 0.9300 . ?
C00H C00P 1.36(3) . ?
C00H H00H 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00Z 1.30(3) . ?
C00L H00L 0.9300 . ?
C00M C30 1.37(2) 2_666 ?
C00M C00Y 1.51(2) . ?
C00N C010 1.50(4) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C30 1.50(2) . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00U C018 1.47(3) . ?
C00U H00E 0.9700 . ?
C00U H00F 0.9700 . ?
N00V C012 1.08(3) . ?
C00X H00I 0.9700 . ?
C00X H00J 0.9700 . ?
C00Y H00M 0.9700 . ?
C00Y H00N 0.9700 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 C015 1.47(3) . ?
C011 H01D 0.9700 . ?
C011 H01E 0.9700 . ?
C012 C016 1.50(3) . ?
C015 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
C018 H01L 0.9600 . ?
C018 H01M 0.9600 . ?
C018 H01N 0.9600 . ?
N019 C01B 1.09(3) . ?
C01B C01C 1.39(3) . ?
C01C H01P 0.9600 . ?
C01C H01Q 0.9600 . ?
C01C H01R 0.9600 . ?

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
O9 Re2 O12 107.2(9) . . ?
O9 Re2 O10 108.9(8) . . ?
O12 Re2 O10 111.8(8) . . ?
O9 Re2 O11 109.3(7) . . ?
O12 Re2 O11 109.4(8) . . ?
O10 Re2 O11 110.2(7) . . ?
O8 Re1 O5 109.0(7) . . ?
O8 Re1 O6 108.0(12) . . ?
O5 Re1 O6 109.0(11) . . ?
O8 Re1 O7 109.5(9) . . ?
O5 Re1 O7 112.2(8) . . ?
O6 Re1 O7 109.0(8) . . ?
O3 Re3 O2 106.6(13) . . ?
O3 Re3 O1 103.0(9) . . ?
O2 Re3 O1 110.1(10) . . ?
O3 Re3 O4 116.2(13) . . ?
O2 Re3 O4 111.1(9) . . ?
O1 Re3 O4 109.5(8) . . ?
C00K N004 C00P 108.0(15) . . ?
C00K N004 C00X 124.1(14) . . ?
C00P N004 C00X 127.9(13) . . ?
C00S N005 C00G 109.4(16) . . ?
C00S N005 C00Q 127.0(14) . . ?
C00G N005 C00Q 123.5(13) . . ?
C00R N008 C00L 110.2(17) . . ?
C00R N008 C011 123.4(17) . . ?
C00L N008 C011 126.3(18) . . ?
C00Z N00A C00R 108.3(16) . . ?
C00Z N00A C00Y 126.8(14) . . ?
C00R N00A C00Y 124.6(15) . . ?
C00K N00B C00H 110.6(14) . . ?
C00K N00B C00N 125.6(15) . . ?
C00H N00B C00N 123.8(16) . . ?
C30 C1 C00M 119.4(15) . . ?
C30 C1 C00X 120.8(16) . . ?
C00M C1 C00X 119.6(15) . . ?
C00S N1 C00O 108.7(14) . . ?
C00S N1 C00U 124.7(15) . . ?
C00O N1 C00U 126.6(15) . . ?
C00O C00G N005 106.7(14) . . ?
C00O C00G H00G 126.6 . . ?
N005 C00G H00G 126.6 . . ?
C00P C00H N00B 105.1(15) . . ?
C00P C00H H00H 127.5 . . ?
N00B C00H H00H 127.5 . . ?
N00B C00K N004 108.8(14) . . ?
N00B C00K H00K 125.6 . . ?
N004 C00K H00K 125.6 . . ?
C00Z C00L N008 107.0(17) . . ?
C00Z C00L H00L 126.5 . . ?
N008 C00L H00L 126.5 . . ?
C30 C00M C1 121.3(16) 2_666 . ?
C30 C00M C00Y 120.0(16) 2_666 . ?
C1 C00M C00Y 118.6(14) . . ?
N00B C00N C010 110.5(18) . . ?
N00B C00N H00A 109.5 . . ?
C010 C00N H00A 109.5 . . ?
N00B C00N H00B 109.5 . . ?
C010 C00N H00B 109.5 . . ?
H00A C00N H00B 108.1 . . ?
C00G C00O N1 108.4(15) . . ?
C00G C00O H00O 125.8 . . ?
N1 C00O H00O 125.8 . . ?
C00H C00P N004 107.6(14) . . ?
C00H C00P H00P 126.2 . . ?
N004 C00P H00P 126.2 . . ?
C30 C00Q N005 115.6(13) . . ?
C30 C00Q H00C 108.4 . . ?
N005 C00Q H00C 108.4 . . ?
C30 C00Q H00D 108.4 . . ?
N005 C00Q H00D 108.4 . . ?
H00C C00Q H00D 107.5 . . ?
N008 C00R N00A 106.5(17) . . ?
N008 C00R H00R 126.8 . . ?
N00A C00R H00R 126.8 . . ?
N1 C00S N005 106.8(16) . . ?
N1 C00S H00S 126.6 . . ?
N005 C00S H00S 126.6 . . ?
C018 C00U N1 110.4(17) . . ?
C018 C00U H00E 109.6 . . ?
N1 C00U H00E 109.6 . . ?
C018 C00U H00F 109.6 . . ?
N1 C00U H00F 109.6 . . ?
H00E C00U H00F 108.1 . . ?
C1 C00X N004 112.9(13) . . ?
C1 C00X H00I 109.0 . . ?
N004 C00X H00I 109.0 . . ?
C1 C00X H00J 109.0 . . ?
N004 C00X H00J 109.0 . . ?
H00I C00X H00J 107.8 . . ?
C00M C00Y N00A 109.8(14) . . ?
C00M C00Y H00M 109.7 . . ?
N00A C00Y H00M 109.7 . . ?
C00M C00Y H00N 109.7 . . ?
N00A C00Y H00N 109.7 . . ?
H00M C00Y H00N 108.2 . . ?
C00L C00Z N00A 107.9(15) . . ?
C00L C00Z H00Z 126.0 . . ?
N00A C00Z H00Z 126.0 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N008 C011 C015 109.9(18) . . ?
N008 C011 H01D 109.7 . . ?
C015 C011 H01D 109.7 . . ?
N008 C011 H01E 109.7 . . ?
C015 C011 H01E 109.7 . . ?
H01D C011 H01E 108.2 . . ?
N00V C012 C016 172(3) . . ?
C011 C015 H01F 109.5 . . ?
C011 C015 H01G 109.5 . . ?
H01F C015 H01G 109.5 . . ?
C011 C015 H01H 109.5 . . ?
H01F C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C012 C016 H01I 109.5 . . ?
C012 C016 H01J 109.5 . . ?
H01I C016 H01J 109.5 . . ?
C012 C016 H01K 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00U C018 H01L 109.5 . . ?
C00U C018 H01M 109.5 . . ?
H01L C018 H01M 109.5 . . ?
C00U C018 H01N 109.5 . . ?
H01L C018 H01N 109.5 . . ?
H01M C018 H01N 109.5 . . ?
N019 C01B C01C 175(3) . . ?
C01B C01C H01P 109.5 . . ?
C01B C01C H01Q 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
C01B C01C H01R 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C00M C30 C1 119.2(16) 2_666 . ?
C00M C30 C00Q 123.3(15) 2_666 . ?
C1 C30 C00Q 117.4(15) . . ?

_refine_diff_density_max         6.603
_refine_diff_density_min         -5.624
_refine_diff_density_rms         0.543

