# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1415823'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'catena-[Co3(dpa)4(ReF6)] DMF solvate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         C40H32Co3F6N12Re,2(ONC3H7)
_chemical_formula_sum            'C46 H46 Co3 F6 N14 O2 Re'
_chemical_formula_weight         1303.96

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'
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'
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_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'
'-y+1/2, x, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   13.6578(4)
_cell_length_b                   13.6578(4)
_cell_length_c                   25.5535(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4766.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.13

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5322
_exptl_absorpt_correction_T_max  0.6938
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54328
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         26.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2391
_reflns_number_gt                1755
_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    SHELXS-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0287P)²+15.7934P] 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         2391
_refine_ls_number_parameters     211
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.002
_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
Re1 Re 0.2500 0.2500 0.79838(2) 0.02244(12) Uani 1 4 d S T P . .
Co1 Co 0.2500 0.2500 0.95792(3) 0.0150(2) Uani 1 4 d S T P B .
Co2 Co 0.2500 0.2500 0.63591(4) 0.0189(2) Uani 1 4 d S T P . .
Co3 Co 0.2500 0.2500 1.04676(3) 0.0179(2) Uani 1 4 d S T P . .
F1 F 0.2500 0.2500 0.87516(15) 0.0266(10) Uani 1 4 d S T P . .
N3 N 0.3490(3) 0.1465(3) 0.63259(11) 0.0238(7) Uani 1 1 d . . . . .
F3 F 0.1602(2) 0.3592(2) 0.79931(10) 0.0576(10) Uani 1 1 d . . . . .
N1 N 0.2556(3) 0.1075(2) 0.96092(11) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.2460(4) -0.0470(3) 0.91830(17) 0.0436(12) Uani 1 1 d . . . . .
H4 H 0.2341 -0.0832 0.8872 0.052 Uiso 1 1 calc R U . A 1
C5A C 0.2343(4) 0.0521(4) 0.9192(2) 0.0229(14) Uani 0.8 1 d . . P B 1
H5A H 0.2097 0.0834 0.8888 0.028 Uiso 0.8 1 calc R U P B 1
C7A C 0.4659(5) 0.0491(5) 0.5850(3) 0.035(2) Uani 0.8 1 d . . P C 1
H7A H 0.5003 0.0366 0.5534 0.043 Uiso 0.8 1 calc R U P C 1
C8A C 0.4817(6) -0.0094(5) 0.6282(4) 0.0364(19) Uani 0.8 1 d . . P C 1
H8A H 0.5249 -0.0638 0.6264 0.044 Uiso 0.8 1 calc R U P C 1
F2 F 0.2500 0.2500 0.72127(16) 0.0312(11) Uani 1 4 d S T P . .
N2A N 0.3114(3) 0.1240(3) 1.04639(14) 0.0217(8) Uani 0.8 1 d . . P B 1
C1A C 0.2917(4) 0.0621(4) 1.00531(19) 0.0236(10) Uani 0.8 1 d . . P B 1
C2A C 0.2980(5) -0.0408(4) 1.0062(2) 0.0398(14) Uani 0.8 1 d . . P B 1
H2A H 0.3182 -0.0735 1.0372 0.048 Uiso 0.8 1 calc R U P B 1
C3A C 0.2753(4) -0.0931(6) 0.9629(3) 0.0343(15) Uani 0.8 1 d . . P B 1
H3A H 0.2798 -0.1625 0.9636 0.041 Uiso 0.8 1 calc R U P B 1
C6A C 0.3989(4) 0.1273(4) 0.58767(19) 0.0237(12) Uani 0.8 1 d . . P C 1
C9A C 0.4330(6) 0.0131(5) 0.6743(3) 0.0510(19) Uani 0.8 1 d . . P C 1
H9A H 0.4459 -0.0229 0.7054 0.061 Uiso 0.8 1 calc R U P C 1
C10A C 0.3666(6) 0.0875(5) 0.6744(2) 0.0398(16) Uani 0.8 1 d . . P C 1
H10A H 0.3303 0.0988 0.7056 0.048 Uiso 0.8 1 calc R U P C 1
N2B N 0.3797(13) 0.1968(13) 1.0462(6) 0.0217(8) Uani 0.2 1 d . . P B .
C1B C 0.2201(16) 0.0604(16) 1.0052(8) 0.0236(10) Uani 0.2 1 d . . P B 2
C2B C 0.2153(16) -0.0390(17) 1.0063(9) 0.0398(14) Uani 0.2 1 d . . P B 2
H2B H 0.1983 -0.0694 1.0385 0.048 Uiso 0.2 1 calc R U P B 2
C10B C 0.406(2) 0.131(2) 0.6736(11) 0.0398(16) Uani 0.2 1 d . . P C 2
H10B H 0.3973 0.1718 0.7035 0.048 Uiso 0.2 1 calc R U P C 2
C6B C 0.3577(17) 0.0902(17) 0.5876(8) 0.0237(12) Uani 0.2 1 d . . P C 2
C9B C 0.476(3) 0.062(2) 0.6753(12) 0.0510(19) Uani 0.2 1 d . . P C 2
H9B H 0.5052 0.0427 0.7073 0.061 Uiso 0.2 1 calc R U P C 2
C3B C 0.2330(17) -0.096(3) 0.9652(15) 0.0343(15) Uani 0.2 1 d . . P B 2
H3B H 0.2364 -0.1656 0.9679 0.041 Uiso 0.2 1 calc R U P B 2
C5B C 0.2752(18) 0.057(2) 0.9201(11) 0.0229(14) Uani 0.2 1 d . . P B 2
H5B H 0.3082 0.0857 0.8913 0.028 Uiso 0.2 1 calc R U P B 2
C8B C 0.502(3) 0.023(2) 0.6301(17) 0.0364(19) Uani 0.2 1 d . . P C 2
H8B H 0.5651 -0.0059 0.6265 0.044 Uiso 0.2 1 calc R U P C 2
C7B C 0.435(2) 0.024(3) 0.5853(15) 0.035(2) Uani 0.2 1 d . . P C 2
H7B H 0.4434 -0.0185 0.5563 0.043 Uiso 0.2 1 calc R U P C 2
O1 O 0.2573(14) -0.2008(14) 1.1502(6) 0.169(8) Uani 0.5 1 d . U P . .
C11 C 0.2858(14) -0.0742(11) 1.2671(5) 0.215(7) Uani 1 1 d . U . . .
N5 N 0.319(2) -0.1464(15) 1.2244(6) 0.156(7) Uani 0.5 1 d . U P . .
C12 C 0.2563(18) -0.141(2) 1.1854(8) 0.139(7) Uani 0.5 1 d . U P . .


_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
Re1 F3 1.931(3) 3 ?
Re1 F3 1.931(3) 2 ?
Re1 F3 1.931(3) 6 ?
Re1 F3 1.931(3) . ?
Re1 F1 1.962(4) . ?
Re1 F2 1.970(4) . ?
Co1 N1 1.950(3) 2 ?
Co1 N1 1.950(3) 6 ?
Co1 N1 1.950(3) 3 ?
Co1 N1 1.950(3) . ?
Co1 F1 2.115(4) . ?
Co1 Co3 2.2701(12) . ?
Co2 N3 1.958(3) . ?
Co2 N3 1.958(3) 3 ?
Co2 N3 1.958(3) 2 ?
Co2 N3 1.958(3) 6 ?
Co2 F2 2.181(4) . ?
Co2 Co3 2.2782(12) 12_655 ?
Co3 N2B 1.915(17) . ?
Co3 N2B 1.915(17) 3 ?
Co3 N2B 1.915(17) 2 ?
Co3 N2B 1.915(17) 6 ?
Co3 N2A 1.915(4) 3 ?
Co3 N2A 1.915(4) 2 ?
Co3 N2A 1.915(4) 6 ?
Co3 N2A 1.915(4) . ?
Co3 Co2 2.2783(12) 12_656 ?
N3 C10B 1.32(3) . ?
N3 C10A 1.360(7) . ?
N3 C6A 1.361(6) . ?
N3 C6B 1.39(2) . ?
N1 C5B 1.28(3) . ?
N1 C5A 1.339(7) . ?
N1 C1A 1.384(6) . ?
N1 C1B 1.39(2) . ?
C4 C3A 1.361(9) . ?
C4 C5A 1.363(8) . ?
C4 C3B 1.39(4) . ?
C4 C5B 1.47(3) . ?
C4 H4 0.9500 . ?
C5A H5A 0.9500 . ?
C7A C8A 1.380(12) . ?
C7A C6A 1.408(9) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.388(12) . ?
C8A H8A 0.9500 . ?
N2A N2B 1.364(18) . ?
N2A C1A 1.374(6) . ?
N2A C6A 1.383(6) 15_666 ?
N2A N2B 1.566(17) 3 ?
C1A C2A 1.407(8) . ?
C1A N2B 1.846(18) 3 ?
C2A C3A 1.354(10) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C6A N2A 1.383(6) 15_665 ?
C6A N2B 1.686(17) 15_665 ?
C9A C10A 1.363(10) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
N2B C6B 1.36(3) 15_666 ?
N2B C1B 1.37(3) 2 ?
N2B N2A 1.566(17) 2 ?
N2B C6A 1.686(17) 15_666 ?
N2B C1A 1.846(18) 2 ?
C1B C2B 1.36(3) . ?
C1B N2B 1.37(3) 3 ?
C2B C3B 1.33(5) . ?
C2B H2B 0.9500 . ?
C10B C9B 1.34(5) . ?
C10B H10B 0.9500 . ?
C6B N2B 1.36(3) 15_665 ?
C6B C7B 1.39(4) . ?
C9B C8B 1.32(5) . ?
C9B H9B 0.9500 . ?
C3B H3B 0.9500 . ?
C5B H5B 0.9500 . ?
C8B C7B 1.47(6) . ?
C8B H8B 0.9500 . ?
C7B H7B 0.9500 . ?
O1 C12 1.21(2) . ?
O1 O1 1.36(4) 6_545 ?
C11 N5 1.54(2) . ?
C11 N5 1.74(3) 7_547 ?
N5 C12 1.32(3) . ?
N5 N5 1.46(4) 7_547 ?
N5 C11 1.74(3) 7_547 ?

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
F3 Re1 F3 178.59(15) 3 2 ?
F3 Re1 F3 89.991(2) 3 6 ?
F3 Re1 F3 89.991(2) 2 6 ?
F3 Re1 F3 89.991(3) 3 . ?
F3 Re1 F3 89.992(2) 2 . ?
F3 Re1 F3 178.59(15) 6 . ?
F3 Re1 F1 89.30(7) 3 . ?
F3 Re1 F1 89.30(7) 2 . ?
F3 Re1 F1 89.30(7) 6 . ?
F3 Re1 F1 89.30(7) . . ?
F3 Re1 F2 90.70(7) 3 . ?
F3 Re1 F2 90.70(7) 2 . ?
F3 Re1 F2 90.70(7) 6 . ?
F3 Re1 F2 90.70(7) . . ?
F1 Re1 F2 180.0 . . ?
N1 Co1 N1 89.911(8) 2 6 ?
N1 Co1 N1 175.49(18) 2 3 ?
N1 Co1 N1 89.911(7) 6 3 ?
N1 Co1 N1 89.912(7) 2 . ?
N1 Co1 N1 175.49(18) 6 . ?
N1 Co1 N1 89.910(8) 3 . ?
N1 Co1 F1 92.25(9) 2 . ?
N1 Co1 F1 92.25(9) 6 . ?
N1 Co1 F1 92.25(9) 3 . ?
N1 Co1 F1 92.25(9) . . ?
N1 Co1 Co3 87.75(9) 2 . ?
N1 Co1 Co3 87.75(9) 6 . ?
N1 Co1 Co3 87.75(9) 3 . ?
N1 Co1 Co3 87.75(9) . . ?
F1 Co1 Co3 180.0 . . ?
N3 Co2 N3 89.890(8) . 3 ?
N3 Co2 N3 89.893(8) . 2 ?
N3 Co2 N3 175.02(17) 3 2 ?
N3 Co2 N3 175.02(17) . 6 ?
N3 Co2 N3 89.892(8) 3 6 ?
N3 Co2 N3 89.892(8) 2 6 ?
N3 Co2 F2 92.49(9) . . ?
N3 Co2 F2 92.49(9) 3 . ?
N3 Co2 F2 92.49(9) 2 . ?
N3 Co2 F2 92.49(9) 6 . ?
N3 Co2 Co3 87.51(9) . 12_655 ?
N3 Co2 Co3 87.51(9) 3 12_655 ?
N3 Co2 Co3 87.51(9) 2 12_655 ?
N3 Co2 Co3 87.51(9) 6 12_655 ?
F2 Co2 Co3 180.0 . 12_655 ?
N2B Co3 N2B 89.997(10) . 3 ?
N2B Co3 N2B 89.997(12) . 2 ?
N2B Co3 N2B 179.2(9) 3 2 ?
N2B Co3 N2B 179.2(9) . 6 ?
N2B Co3 N2B 89.997(13) 3 6 ?
N2B Co3 N2B 89.997(8) 2 6 ?
N2B Co3 N2A 131.7(5) . 3 ?
N2B Co3 N2A 41.7(5) 3 3 ?
N2B Co3 N2A 138.3(5) 2 3 ?
N2B Co3 N2A 48.3(5) 6 3 ?
N2B Co3 N2A 48.3(5) . 2 ?
N2B Co3 N2A 138.3(5) 3 2 ?
N2B Co3 N2A 41.7(5) 2 2 ?
N2B Co3 N2A 131.7(5) 6 2 ?
N2A Co3 N2A 179.4(2) 3 2 ?
N2B Co3 N2A 138.3(5) . 6 ?
N2B Co3 N2A 131.7(5) 3 6 ?
N2B Co3 N2A 48.3(5) 2 6 ?
N2B Co3 N2A 41.7(5) 6 6 ?
N2A Co3 N2A 89.999(2) 3 6 ?
N2A Co3 N2A 89.999(3) 2 6 ?
N2B Co3 N2A 41.7(5) . . ?
N2B Co3 N2A 48.3(5) 3 . ?
N2B Co3 N2A 131.7(5) 2 . ?
N2B Co3 N2A 138.3(5) 6 . ?
N2A Co3 N2A 89.998(3) 3 . ?
N2A Co3 N2A 89.999(2) 2 . ?
N2A Co3 N2A 179.4(2) 6 . ?
N2B Co3 Co1 89.6(4) . . ?
N2B Co3 Co1 89.6(4) 3 . ?
N2B Co3 Co1 89.6(4) 2 . ?
N2B Co3 Co1 89.6(4) 6 . ?
N2A Co3 Co1 89.72(11) 3 . ?
N2A Co3 Co1 89.72(11) 2 . ?
N2A Co3 Co1 89.72(11) 6 . ?
N2A Co3 Co1 89.72(11) . . ?
N2B Co3 Co2 90.4(4) . 12_656 ?
N2B Co3 Co2 90.4(4) 3 12_656 ?
N2B Co3 Co2 90.4(4) 2 12_656 ?
N2B Co3 Co2 90.4(4) 6 12_656 ?
N2A Co3 Co2 90.28(11) 3 12_656 ?
N2A Co3 Co2 90.28(11) 2 12_656 ?
N2A Co3 Co2 90.28(11) 6 12_656 ?
N2A Co3 Co2 90.28(11) . 12_656 ?
Co1 Co3 Co2 180.0 . 12_656 ?
Re1 F1 Co1 180.0 . . ?
C10A N3 C6A 117.4(4) . . ?
C10B N3 C6B 121.3(17) . . ?
C10B N3 Co2 119.0(14) . . ?
C10A N3 Co2 121.0(4) . . ?
C6A N3 Co2 121.5(3) . . ?
C6B N3 Co2 119.7(9) . . ?
C5A N1 C1A 118.5(4) . . ?
C5B N1 C1B 119.0(16) . . ?
C5B N1 Co1 121.1(13) . . ?
C5A N1 Co1 121.6(3) . . ?
C1A N1 Co1 119.6(3) . . ?
C1B N1 Co1 118.7(9) . . ?
C3A C4 C5A 118.6(5) . . ?
C3B C4 C5B 118(2) . . ?
C3A C4 H4 120.7 . . ?
C5A C4 H4 120.7 . . ?
N1 C5A C4 123.3(5) . . ?
N1 C5A H5A 118.3 . . ?
C4 C5A H5A 118.3 . . ?
C8A C7A C6A 120.1(7) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C7A C8A C9A 118.4(7) . . ?
C7A C8A H8A 120.8 . . ?
C9A C8A H8A 120.8 . . ?
Re1 F2 Co2 180.0 . . ?
N2B N2A C1A 125.4(8) . . ?
N2B N2A C6A 75.7(7) . 15_666 ?
C1A N2A C6A 124.2(5) . 15_666 ?
N2B N2A N2B 135.0(13) . 3 ?
C1A N2A N2B 77.5(7) . 3 ?
C6A N2A N2B 126.9(7) 15_666 3 ?
N2B N2A Co3 69.1(7) . . ?
C1A N2A Co3 118.1(3) . . ?
C6A N2A Co3 117.7(3) 15_666 . ?
N2B N2A Co3 65.9(7) 3 . ?
N2A C1A N1 114.8(4) . . ?
N2A C1A C2A 126.1(5) . . ?
N1 C1A C2A 118.9(5) . . ?
N2A C1A N2B 55.9(5) . 3 ?
N1 C1A N2B 91.2(6) . 3 ?
C2A C1A N2B 117.6(7) . 3 ?
C3A C2A C1A 119.9(6) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4 120.5(7) . . ?
C2A C3A H3A 119.7 . . ?
C4 C3A H3A 119.7 . . ?
N3 C6A N2A 114.4(4) . 15_665 ?
N3 C6A C7A 120.8(5) . . ?
N2A C6A C7A 124.7(5) 15_665 . ?
N3 C6A N2B 98.8(6) . 15_665 ?
N2A C6A N2B 51.6(6) 15_665 15_665 ?
C7A C6A N2B 115.5(7) . 15_665 ?
C10A C9A C8A 119.1(6) . . ?
C10A C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
N3 C10A C9A 123.9(6) . . ?
N3 C10A H10A 118.0 . . ?
C9A C10A H10A 118.0 . . ?
C6B N2B C1B 123.0(19) 15_666 2 ?
N2A N2B N2A 135.0(13) . 2 ?
N2A N2B C6A 52.6(6) . 15_666 ?
N2A N2B C6A 140.5(10) 2 15_666 ?
N2A N2B C1A 144.0(11) . 2 ?
N2A N2B C1A 46.6(5) 2 2 ?
C6A N2B C1A 157.7(11) 15_666 2 ?
C6B N2B Co3 118.8(14) 15_666 . ?
N2A N2B Co3 69.1(8) . . ?
C1B N2B Co3 118.1(14) 2 . ?
N2A N2B Co3 65.9(6) 2 . ?
C6A N2B Co3 103.7(9) 15_666 . ?
C1A N2B Co3 97.8(8) 2 . ?
C2B C1B N2B 125(2) . 3 ?
C2B C1B N1 119.8(19) . . ?
N2B C1B N1 115.4(17) 3 . ?
C3B C2B C1B 124(3) . . ?
C3B C2B H2B 117.9 . . ?
C1B C2B H2B 117.9 . . ?
N3 C10B C9B 124(3) . . ?
N3 C10B H10B 118.2 . . ?
C9B C10B H10B 118.2 . . ?
N2B C6B N3 115.5(18) 15_665 . ?
N2B C6B C7B 125(2) 15_665 . ?
N3 C6B C7B 117(2) . . ?
C8B C9B C10B 117(3) . . ?
C8B C9B H9B 121.7 . . ?
C10B C9B H9B 121.7 . . ?
C2B C3B C4 115(3) . . ?
C2B C3B H3B 122.6 . . ?
C4 C3B H3B 122.6 . . ?
N1 C5B C4 119(2) . . ?
N1 C5B H5B 120.3 . . ?
C4 C5B H5B 120.3 . . ?
C9B C8B C7B 120(4) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C6B C7B C8B 117(3) . . ?
C6B C7B H7B 121.7 . . ?
C8B C7B H7B 121.7 . . ?
C12 O1 O1 131.5(17) . 6_545 ?
N5 C11 N5 52.7(13) . 7_547 ?
C12 N5 N5 154.1(17) . 7_547 ?
C12 N5 C11 108(2) . . ?
N5 N5 C11 70.5(14) 7_547 . ?
C12 N5 C11 132.0(19) . 7_547 ?
N5 N5 C11 56.8(16) 7_547 7_547 ?
C11 N5 C11 120.1(17) . 7_547 ?
O1 C12 N5 121(3) . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.116


# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       1.36 Ang.  
RESPONSE: The DMF is disordered. It was not modeled with H atoms, 
which accounts for the discrepancy in mol weight.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'liquid-liquid diffusion of starting materials'
_chemical_compound_source        no
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2_Zr
_database_code_depnum_ccdc_archive 'CCDC 1415824'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'catena-[Co3(dpa)4ZrF6] DMF solvate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         C40H32Co3F6N12Zr,2(ONC3H7)
_chemical_formula_sum            'C46 H46 Co3 F6 N14 O2 Zr'
_chemical_formula_weight         1208.98

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'
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'
F F 0.0171 0.0103 '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'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_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'
'-y+1/2, x, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   13.6527(4)
_cell_length_b                   13.6527(4)
_cell_length_c                   25.7947(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4808.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.33

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             2444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85142
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         27.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2729
_reflns_number_gt                1755
_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    SHELXS-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0350P)²+23.3101P] 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         2729
_refine_ls_number_parameters     211
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.119
_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
Zr1 Zr 0.2500 0.2500 0.79894(3) 0.0234(2) Uani 1 4 d S T P . .
Co1 Co 0.2500 0.2500 0.95920(4) 0.0197(2) Uani 1 4 d S T P B .
Co2 Co 0.2500 0.2500 0.63612(4) 0.0225(3) Uani 1 4 d S T P . .
Co3 Co 0.2500 0.2500 1.04741(4) 0.0226(3) Uani 1 4 d S T P . .
F1 F 0.2500 0.2500 0.87789(16) 0.0270(10) Uani 1 4 d S T P . .
N3 N 0.3481(3) 0.1450(3) 0.63238(11) 0.0280(8) Uani 1 1 d . . . . .
F3 F 0.1655(3) 0.3673(3) 0.80010(11) 0.0591(10) Uani 1 1 d . . . . .
N1 N 0.2579(3) 0.1076(3) 0.96260(11) 0.0247(8) Uani 1 1 d . . . . .
C4 C 0.2444(5) -0.0472(4) 0.92034(17) 0.0440(13) Uani 1 1 d . . . . .
H4 H 0.2291 -0.0835 0.8900 0.053 Uiso 1 1 calc R U . A 1
C5A C 0.2311(4) 0.0511(6) 0.9210(3) 0.0251(14) Uani 0.8 1 d . . P B 1
H5A H 0.2023 0.0819 0.8917 0.030 Uiso 0.8 1 calc R U P B 1
C7A C 0.4662(6) 0.0484(7) 0.5850(4) 0.035(2) Uani 0.8 1 d . . P C 1
H7A H 0.5016 0.0362 0.5540 0.042 Uiso 0.8 1 calc R U P C 1
C8A C 0.4793(12) -0.0126(8) 0.6274(7) 0.042(3) Uani 0.8 1 d . . P C 1
H8A H 0.5214 -0.0678 0.6253 0.050 Uiso 0.8 1 calc R U P C 1
F2 F 0.2500 0.2500 0.71971(16) 0.0281(11) Uani 1 4 d S T P . .
N2A N 0.3122(3) 0.1243(3) 1.04722(15) 0.0213(8) Uani 0.8 1 d . . P B 1
C1A C 0.2953(4) 0.0632(4) 1.0064(2) 0.0214(11) Uani 0.8 1 d . . P B 1
C2A C 0.3046(4) -0.0405(4) 1.0071(2) 0.0313(13) Uani 0.8 1 d . . P B 1
H2A H 0.3277 -0.0721 1.0376 0.038 Uiso 0.8 1 calc R U P B 1
C3A C 0.2806(5) -0.0957(7) 0.9643(4) 0.0348(17) Uani 0.8 1 d . . P B 1
H3A H 0.2883 -0.1649 0.9645 0.042 Uiso 0.8 1 calc R U P B 1
C6A C 0.4001(5) 0.1293(5) 0.5874(3) 0.0259(14) Uani 0.8 1 d . . P C 1
C9A C 0.4290(6) 0.0090(6) 0.6737(3) 0.0450(19) Uani 0.8 1 d . . P C 1
H9A H 0.4407 -0.0284 0.7041 0.054 Uiso 0.8 1 calc R U P C 1
C10A C 0.3630(6) 0.0843(5) 0.6742(3) 0.0367(16) Uani 0.8 1 d . . P C 1
H10A H 0.3258 0.0952 0.7048 0.044 Uiso 0.8 1 calc R U P C 1
N2B N 0.3820(13) 0.2013(14) 1.0468(6) 0.0213(8) Uani 0.2 1 d . . P B .
C1B C 0.2327(15) 0.0603(17) 1.0063(8) 0.0214(11) Uani 0.2 1 d . . P B 2
C2B C 0.2334(15) -0.0371(18) 1.0091(9) 0.0313(13) Uani 0.2 1 d . . P B 2
H2B H 0.2252 -0.0709 1.0410 0.038 Uiso 0.2 1 calc R U P B 2
C10B C 0.396(3) 0.120(2) 0.6712(13) 0.0367(16) Uani 0.2 1 d . . P C 2
H10B H 0.3819 0.1536 0.7027 0.044 Uiso 0.2 1 calc R U P C 2
C6B C 0.374(3) 0.101(3) 0.5885(14) 0.0259(14) Uani 0.2 1 d . . P C 2
C9B C 0.469(3) 0.046(2) 0.6730(13) 0.0450(19) Uani 0.2 1 d . . P C 2
H9B H 0.4980 0.0242 0.7046 0.054 Uiso 0.2 1 calc R U P C 2
C3B C 0.246(2) -0.085(4) 0.964(2) 0.0348(17) Uani 0.2 1 d . . P B 2
H3B H 0.2582 -0.1534 0.9654 0.042 Uiso 0.2 1 calc R U P B 2
C5B C 0.265(2) 0.057(3) 0.9254(15) 0.0251(14) Uani 0.2 1 d . . P B 2
H5B H 0.2859 0.0891 0.8947 0.030 Uiso 0.2 1 calc R U P B 2
C8B C 0.492(6) 0.012(4) 0.632(3) 0.042(3) Uani 0.2 1 d . . P C 2
H8B H 0.5487 -0.0284 0.6298 0.050 Uiso 0.2 1 calc R U P C 2
C7B C 0.438(3) 0.029(4) 0.5856(19) 0.035(2) Uani 0.2 1 d . . P C 2
H7B H 0.4483 -0.0082 0.5550 0.042 Uiso 0.2 1 calc R U P C 2
O1 O 0.2642(15) -0.2099(15) 1.1510(6) 0.160(8) Uani 0.5 1 d . U P . .
C11 C 0.2983(10) -0.0768(9) 1.2691(4) 0.144(5) Uani 1 1 d . U . . .
N5 N 0.3294(13) -0.1469(11) 1.2250(5) 0.097(4) Uani 0.5 1 d . U P . .
C12 C 0.2608(18) -0.152(2) 1.1876(8) 0.132(7) Uani 0.5 1 d . U P . .


_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
Zr1 F3 1.973(3) . ?
Zr1 F3 1.973(3) 3 ?
Zr1 F3 1.973(3) 2 ?
Zr1 F3 1.973(3) 6 ?
Zr1 F1 2.037(4) . ?
Zr1 F2 2.044(4) . ?
Co1 N1 1.949(4) . ?
Co1 N1 1.949(4) 2 ?
Co1 N1 1.949(4) 6 ?
Co1 N1 1.949(4) 3 ?
Co1 F1 2.097(4) . ?
Co1 Co3 2.2752(13) . ?
Co2 N3 1.964(4) 3 ?
Co2 N3 1.964(4) 2 ?
Co2 N3 1.964(4) 6 ?
Co2 N3 1.964(4) . ?
Co2 F2 2.156(4) . ?
Co2 Co3 2.2884(13) 12_655 ?
Co3 N2A 1.914(5) 3 ?
Co3 N2A 1.914(5) 2 ?
Co3 N2A 1.914(5) 6 ?
Co3 N2A 1.915(5) . ?
Co3 N2B 1.922(19) 3 ?
Co3 N2B 1.922(19) 2 ?
Co3 N2B 1.922(19) 6 ?
Co3 N2B 1.922(19) . ?
Co3 Co2 2.2884(13) 12_656 ?
N3 C10B 1.24(3) . ?
N3 C6B 1.33(4) . ?
N3 C10A 1.376(7) . ?
N3 C6A 1.376(8) . ?
N1 C5B 1.18(4) . ?
N1 C1B 1.34(2) . ?
N1 C5A 1.371(8) . ?
N1 C1A 1.380(6) . ?
C4 C3B 1.23(5) . ?
C4 C5A 1.354(10) . ?
C4 C3A 1.404(11) . ?
C4 C5B 1.46(4) . ?
C4 H4 0.9500 . ?
C5A H5A 0.9500 . ?
C7A C8A 1.39(2) . ?
C7A C6A 1.428(14) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.408(19) . ?
C8A H8A 0.9500 . ?
N2A C6A 1.351(9) 15_666 ?
N2A C1A 1.363(7) . ?
N2A N2B 1.419(18) . ?
N2A N2B 1.517(18) 3 ?
C1A C2A 1.422(8) . ?
C1A N2B 1.815(19) 3 ?
C2A C3A 1.376(13) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C6A N2A 1.351(9) 15_665 ?
C6A N2B 1.743(19) 15_665 ?
C9A C10A 1.367(11) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
N2B C1B 1.38(3) 2 ?
N2B C6B 1.50(4) 15_666 ?
N2B N2A 1.517(18) 2 ?
N2B C6A 1.743(19) 15_666 ?
N2B C1A 1.815(19) 2 ?
C1B C2B 1.33(3) . ?
C1B N2B 1.38(3) 3 ?
C2B C3B 1.35(6) . ?
C2B H2B 0.9500 . ?
C10B C9B 1.43(5) . ?
C10B H10B 0.9500 . ?
C6B C7B 1.32(7) . ?
C6B N2B 1.50(4) 15_665 ?
C9B C8B 1.20(8) . ?
C9B H9B 0.9500 . ?
C3B H3B 0.9500 . ?
C5B H5B 0.9500 . ?
C8B C7B 1.41(10) . ?
C8B H8B 0.9500 . ?
C7B H7B 0.9500 . ?
O1 O1 1.16(4) 6_545 ?
O1 C12 1.23(2) . ?
C11 N5 1.491(18) 7_547 ?
C11 N5 1.546(17) . ?
N5 C12 1.35(2) . ?
N5 N5 1.37(3) 7_547 ?
N5 C11 1.491(18) 7_547 ?

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
F3 Zr1 F3 89.987(3) . 3 ?
F3 Zr1 F3 89.987(3) . 2 ?
F3 Zr1 F3 178.27(16) 3 2 ?
F3 Zr1 F3 178.27(16) . 6 ?
F3 Zr1 F3 89.987(3) 3 6 ?
F3 Zr1 F3 89.987(3) 2 6 ?
F3 Zr1 F1 89.13(8) . . ?
F3 Zr1 F1 89.14(8) 3 . ?
F3 Zr1 F1 89.14(8) 2 . ?
F3 Zr1 F1 89.14(8) 6 . ?
F3 Zr1 F2 90.87(8) . . ?
F3 Zr1 F2 90.86(8) 3 . ?
F3 Zr1 F2 90.86(8) 2 . ?
F3 Zr1 F2 90.86(8) 6 . ?
F1 Zr1 F2 180.0 . . ?
N1 Co1 N1 89.885(9) . 2 ?
N1 Co1 N1 174.85(19) . 6 ?
N1 Co1 N1 89.884(9) 2 6 ?
N1 Co1 N1 89.883(9) . 3 ?
N1 Co1 N1 174.85(19) 2 3 ?
N1 Co1 N1 89.884(9) 6 3 ?
N1 Co1 F1 92.58(9) . . ?
N1 Co1 F1 92.58(9) 2 . ?
N1 Co1 F1 92.58(9) 6 . ?
N1 Co1 F1 92.58(9) 3 . ?
N1 Co1 Co3 87.42(9) . . ?
N1 Co1 Co3 87.42(9) 2 . ?
N1 Co1 Co3 87.42(9) 6 . ?
N1 Co1 Co3 87.42(9) 3 . ?
F1 Co1 Co3 180.0 . . ?
N3 Co2 N3 174.37(18) 3 2 ?
N3 Co2 N3 89.862(9) 3 6 ?
N3 Co2 N3 89.862(9) 2 6 ?
N3 Co2 N3 89.862(9) 3 . ?
N3 Co2 N3 89.862(9) 2 . ?
N3 Co2 N3 174.37(18) 6 . ?
N3 Co2 F2 92.81(9) 3 . ?
N3 Co2 F2 92.81(9) 2 . ?
N3 Co2 F2 92.81(9) 6 . ?
N3 Co2 F2 92.81(9) . . ?
N3 Co2 Co3 87.19(9) 3 12_655 ?
N3 Co2 Co3 87.19(9) 2 12_655 ?
N3 Co2 Co3 87.19(9) 6 12_655 ?
N3 Co2 Co3 87.19(9) . 12_655 ?
F2 Co2 Co3 180.0 . 12_655 ?
N2A Co3 N2A 179.7(2) 3 2 ?
N2A Co3 N2A 90.000(2) 3 6 ?
N2A Co3 N2A 90.000(2) 2 6 ?
N2A Co3 N2A 90.000(3) 3 . ?
N2A Co3 N2A 89.999(2) 2 . ?
N2A Co3 N2A 179.7(2) 6 . ?
N2A Co3 N2B 43.4(5) 3 3 ?
N2A Co3 N2B 136.6(5) 2 3 ?
N2A Co3 N2B 133.4(5) 6 3 ?
N2A Co3 N2B 46.6(5) . 3 ?
N2A Co3 N2B 136.6(5) 3 2 ?
N2A Co3 N2B 43.4(5) 2 2 ?
N2A Co3 N2B 46.6(5) 6 2 ?
N2A Co3 N2B 133.4(5) . 2 ?
N2B Co3 N2B 179.0(10) 3 2 ?
N2A Co3 N2B 46.6(5) 3 6 ?
N2A Co3 N2B 133.4(5) 2 6 ?
N2A Co3 N2B 43.4(5) 6 6 ?
N2A Co3 N2B 136.6(6) . 6 ?
N2B Co3 N2B 89.996(15) 3 6 ?
N2B Co3 N2B 89.996(10) 2 6 ?
N2A Co3 N2B 133.4(5) 3 . ?
N2A Co3 N2B 46.6(5) 2 . ?
N2A Co3 N2B 136.6(6) 6 . ?
N2A Co3 N2B 43.4(5) . . ?
N2B Co3 N2B 89.996(10) 3 . ?
N2B Co3 N2B 89.996(15) 2 . ?
N2B Co3 N2B 179.0(10) 6 . ?
N2A Co3 Co1 89.85(12) 3 . ?
N2A Co3 Co1 89.85(12) 2 . ?
N2A Co3 Co1 89.85(12) 6 . ?
N2A Co3 Co1 89.85(12) . . ?
N2B Co3 Co1 89.5(5) 3 . ?
N2B Co3 Co1 89.5(5) 2 . ?
N2B Co3 Co1 89.5(5) 6 . ?
N2B Co3 Co1 89.5(5) . . ?
N2A Co3 Co2 90.15(12) 3 12_656 ?
N2A Co3 Co2 90.15(12) 2 12_656 ?
N2A Co3 Co2 90.15(12) 6 12_656 ?
N2A Co3 Co2 90.15(12) . 12_656 ?
N2B Co3 Co2 90.5(5) 3 12_656 ?
N2B Co3 Co2 90.5(5) 2 12_656 ?
N2B Co3 Co2 90.5(5) 6 12_656 ?
N2B Co3 Co2 90.5(5) . 12_656 ?
Co1 Co3 Co2 180.0 . 12_656 ?
Zr1 F1 Co1 180.0 . . ?
C10B N3 C6B 115(2) . . ?
C10A N3 C6A 119.4(5) . . ?
C10B N3 Co2 121.1(17) . . ?
C6B N3 Co2 123.5(17) . . ?
C10A N3 Co2 120.1(4) . . ?
C6A N3 Co2 120.4(4) . . ?
C5B N1 C1B 115(2) . . ?
C5A N1 C1A 119.5(5) . . ?
C5B N1 Co1 123(2) . . ?
C1B N1 Co1 120.2(10) . . ?
C5A N1 Co1 120.7(4) . . ?
C1A N1 Co1 119.7(3) . . ?
C5A C4 C3A 120.3(6) . . ?
C3B C4 C5B 109(3) . . ?
C5A C4 H4 119.8 . . ?
C3A C4 H4 119.8 . . ?
C4 C5A N1 122.1(6) . . ?
C4 C5A H5A 119.0 . . ?
N1 C5A H5A 119.0 . . ?
C8A C7A C6A 120.8(10) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C7A C8A C9A 118.7(12) . . ?
C7A C8A H8A 120.6 . . ?
C9A C8A H8A 120.6 . . ?
Zr1 F2 Co2 180.0 . . ?
C6A N2A C1A 122.8(5) 15_666 . ?
C6A N2A N2B 78.0(8) 15_666 . ?
C1A N2A N2B 124.1(8) . . ?
C6A N2A N2B 125.6(8) 15_666 3 ?
C1A N2A N2B 77.9(8) . 3 ?
N2B N2A N2B 135.5(14) . 3 ?
C6A N2A Co3 118.8(4) 15_666 . ?
C1A N2A Co3 118.4(4) . . ?
N2B N2A Co3 68.6(8) . . ?
N2B N2A Co3 67.0(7) 3 . ?
N2A C1A N1 115.2(5) . . ?
N2A C1A C2A 125.7(5) . . ?
N1 C1A C2A 118.8(5) . . ?
N2A C1A N2B 54.8(6) . 3 ?
N1 C1A N2B 91.5(6) . 3 ?
C2A C1A N2B 117.7(7) . 3 ?
C3A C2A C1A 120.9(6) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
C2A C3A C4 118.3(7) . . ?
C2A C3A H3A 120.9 . . ?
C4 C3A H3A 120.9 . . ?
N2A C6A N3 115.3(6) 15_665 . ?
N2A C6A C7A 125.5(7) 15_665 . ?
N3 C6A C7A 118.8(7) . . ?
N2A C6A N2B 52.8(6) 15_665 15_665 ?
N3 C6A N2B 96.4(7) . 15_665 ?
C7A C6A N2B 114.0(8) . 15_665 ?
C10A C9A C8A 119.2(9) . . ?
C10A C9A H9A 120.4 . . ?
C8A C9A H9A 120.4 . . ?
C9A C10A N3 122.9(7) . . ?
C9A C10A H10A 118.6 . . ?
N3 C10A H10A 118.6 . . ?
C1B N2B C6B 132(2) 2 15_666 ?
N2A N2B N2A 134.5(14) . 2 ?
N2A N2B C6A 49.3(6) . 15_666 ?
N2A N2B C6A 141.5(12) 2 15_666 ?
N2A N2B C1A 143.6(12) . 2 ?
N2A N2B C1A 47.3(6) 2 2 ?
C6A N2B C1A 160.7(12) 15_666 2 ?
C1B N2B Co3 115.8(14) 2 . ?
N2A N2B Co3 68.0(8) . . ?
C6B N2B Co3 112.1(17) 15_666 . ?
N2A N2B Co3 66.5(7) 2 . ?
C6A N2B Co3 100.7(9) 15_666 . ?
C1A N2B Co3 98.4(9) 2 . ?
C2B C1B N1 122(2) . . ?
C2B C1B N2B 122(2) . 3 ?
N1 C1B N2B 116.2(18) . 3 ?
C1B C2B C3B 116(3) . . ?
C1B C2B H2B 122.1 . . ?
C3B C2B H2B 122.1 . . ?
N3 C10B C9B 126(3) . . ?
N3 C10B H10B 117.0 . . ?
C9B C10B H10B 117.0 . . ?
C7B C6B N3 124(4) . . ?
C7B C6B N2B 122(4) . 15_665 ?
N3 C6B N2B 111(3) . 15_665 ?
C8B C9B C10B 115(5) . . ?
C8B C9B H9B 122.4 . . ?
C10B C9B H9B 122.4 . . ?
C4 C3B C2B 126(4) . . ?
C4 C3B H3B 117.2 . . ?
C2B C3B H3B 117.2 . . ?
N1 C5B C4 129(3) . . ?
N1 C5B H5B 115.6 . . ?
C4 C5B H5B 115.6 . . ?
C9B C8B C7B 123(7) . . ?
C9B C8B H8B 118.4 . . ?
C7B C8B H8B 118.4 . . ?
C6B C7B C8B 115(5) . . ?
C6B C7B H7B 122.4 . . ?
C8B C7B H7B 122.4 . . ?
O1 O1 C12 126.3(17) 6_545 . ?
N5 C11 N5 53.6(10) 7_547 . ?
C12 N5 N5 145.8(15) . 7_547 ?
C12 N5 C11 130.3(17) . 7_547 ?
N5 N5 C11 65.3(12) 7_547 7_547 ?
C12 N5 C11 111.6(17) . . ?
N5 N5 C11 61.1(11) 7_547 . ?
C11 N5 C11 118.0(13) 7_547 . ?
O1 C12 N5 124(2) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.089



# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       1.16 Ang.  
RESPONSE: The DMF is disordered. It was not modeled with H atoms, 
which accounts for the discrepancy in mol weight.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'liquid-liquid diffusion of starting materials'
_chemical_compound_source        no
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3_Sn
_database_code_depnum_ccdc_archive 'CCDC 1415825'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'catena-[Co3(dpa)4(SnF6)] DMF solvate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         C40H32Co3F6N12Sn,2(ONC3H7)
_chemical_formula_sum            'C46 H46 Co3 F6 N14 O2 Sn'
_chemical_formula_weight         1236.45

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'
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'
F F 0.0171 0.0103 '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'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'

_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'
'-y+1/2, x, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   13.6633(12)
_cell_length_b                   13.6633(12)
_cell_length_c                   25.701(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4798.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8090
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             2484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.613
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63608
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2469
_reflns_number_gt                1631
_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    SHELXS-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0382P)²+23.4599P] 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         2469
_refine_ls_number_parameters     211
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.059
_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
Sn1 Sn 0.2500 0.2500 0.79851(2) 0.02538(18) Uani 1 4 d S T P . .
Co1 Co 0.2500 0.2500 0.95826(4) 0.0165(2) Uani 1 4 d S T P B .
Co2 Co 0.2500 0.2500 0.63579(4) 0.0197(2) Uani 1 4 d S T P . .
Co3 Co 0.2500 0.2500 1.04676(4) 0.0197(2) Uani 1 4 d S T P . .
F1 F 0.2500 0.2500 0.87641(15) 0.0263(10) Uani 1 4 d S T P . .
N3 N 0.3481(3) 0.1454(3) 0.63204(11) 0.0242(7) Uani 1 1 d . . . . .
F3 F 0.1642(3) 0.3620(3) 0.79926(10) 0.0589(10) Uani 1 1 d . . . . .
N1 N 0.2569(3) 0.1078(2) 0.96149(11) 0.0226(7) Uani 1 1 d . . . . .
C4 C 0.2451(5) -0.0470(3) 0.91905(17) 0.0405(12) Uani 1 1 d . . . . .
H4 H 0.2315 -0.0834 0.8884 0.049 Uiso 1 1 calc R U . A 1
C5A C 0.2319(4) 0.0526(6) 0.9200(3) 0.0229(14) Uani 0.8 1 d . . P B 1
H5A H 0.2043 0.0838 0.8904 0.027 Uiso 0.8 1 calc R U P B 1
C7A C 0.4656(5) 0.0489(6) 0.5845(3) 0.032(2) Uani 0.8 1 d . . P C 1
H7A H 0.5003 0.0363 0.5532 0.039 Uiso 0.8 1 calc R U P C 1
C8A C 0.4796(9) -0.0117(6) 0.6282(5) 0.039(2) Uani 0.8 1 d . . P C 1
H8A H 0.5228 -0.0661 0.6267 0.046 Uiso 0.8 1 calc R U P C 1
F2 F 0.2500 0.2500 0.72034(16) 0.0286(11) Uani 1 4 d S T P . .
N2A N 0.3118(3) 0.1241(3) 1.04640(15) 0.0215(8) Uani 0.8 1 d . . P B 1
C1A C 0.2945(4) 0.0625(4) 1.0057(2) 0.0222(11) Uani 0.8 1 d . . P B 1
C2A C 0.3026(4) -0.0402(4) 1.0063(2) 0.0306(13) Uani 0.8 1 d . . P B 1
H2A H 0.3249 -0.0722 1.0369 0.037 Uiso 0.8 1 calc R U P B 1
C3A C 0.2788(4) -0.0942(7) 0.9636(4) 0.0310(15) Uani 0.8 1 d . . P B 1
H3A H 0.2851 -0.1634 0.9643 0.037 Uiso 0.8 1 calc R U P B 1
C6A C 0.3995(5) 0.1286(5) 0.5874(2) 0.0243(13) Uani 0.8 1 d . . P C 1
C9A C 0.4288(6) 0.0099(6) 0.6737(3) 0.0447(19) Uani 0.8 1 d . . P C 1
H9A H 0.4396 -0.0274 0.7043 0.054 Uiso 0.8 1 calc R U P C 1
C10A C 0.3632(6) 0.0856(5) 0.6737(3) 0.0359(15) Uani 0.8 1 d . . P C 1
H10A H 0.3262 0.0971 0.7044 0.043 Uiso 0.8 1 calc R U P C 1
N2B N 0.3790(14) 0.1969(13) 1.0464(6) 0.0215(8) Uani 0.2 1 d . . P B .
C1B C 0.2292(16) 0.0622(17) 1.0059(8) 0.0222(11) Uani 0.2 1 d . . P B 2
C2B C 0.2266(15) -0.0389(18) 1.0072(9) 0.0306(13) Uani 0.2 1 d . . P B 2
H2B H 0.2150 -0.0727 1.0389 0.037 Uiso 0.2 1 calc R U P B 2
C10B C 0.401(3) 0.120(2) 0.6744(13) 0.0359(15) Uani 0.2 1 d . . P C 2
H10B H 0.3882 0.1525 0.7064 0.043 Uiso 0.2 1 calc R U P C 2
C6B C 0.370(2) 0.097(2) 0.5869(12) 0.0243(13) Uani 0.2 1 d . . P C 2
C9B C 0.471(3) 0.050(2) 0.6730(12) 0.0447(19) Uani 0.2 1 d . . P C 2
H9B H 0.5012 0.0270 0.7037 0.054 Uiso 0.2 1 calc R U P C 2
C3B C 0.2408(18) -0.089(3) 0.9622(18) 0.0310(15) Uani 0.2 1 d . . P B 2
H3B H 0.2478 -0.1578 0.9636 0.037 Uiso 0.2 1 calc R U P B 2
C5B C 0.2673(19) 0.054(3) 0.9210(15) 0.0229(14) Uani 0.2 1 d . . P B 2
H5B H 0.2914 0.0844 0.8903 0.027 Uiso 0.2 1 calc R U P B 2
C8B C 0.494(5) 0.016(3) 0.627(3) 0.039(2) Uani 0.2 1 d . . P C 2
H8B H 0.5548 -0.0169 0.6223 0.046 Uiso 0.2 1 calc R U P C 2
C7B C 0.437(3) 0.027(3) 0.5868(17) 0.032(2) Uani 0.2 1 d . . P C 2
H7B H 0.4435 -0.0154 0.5576 0.039 Uiso 0.2 1 calc R U P C 2
O1 O 0.2604(17) -0.2083(15) 1.1517(5) 0.163(9) Uani 0.5 1 d . U P . .
C11 C 0.2943(12) -0.0768(9) 1.2675(4) 0.162(5) Uani 1 1 d . U . . .
N5 N 0.3254(15) -0.1463(13) 1.2253(5) 0.114(5) Uani 0.5 1 d . U P . .
C12 C 0.2606(17) -0.1462(19) 1.1856(8) 0.127(7) Uani 0.5 1 d . U P . .


_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
Sn1 F3 1.928(3) 3 ?
Sn1 F3 1.928(3) 2 ?
Sn1 F3 1.928(3) 6 ?
Sn1 F3 1.928(3) . ?
Sn1 F1 2.002(4) . ?
Sn1 F2 2.009(4) . ?
Co1 N1 1.947(3) 2 ?
Co1 N1 1.947(3) 6 ?
Co1 N1 1.947(3) 3 ?
Co1 N1 1.947(3) . ?
Co1 F1 2.104(4) . ?
Co1 Co3 2.2745(12) . ?
Co2 N3 1.962(3) 3 ?
Co2 N3 1.962(3) 2 ?
Co2 N3 1.962(3) 6 ?
Co2 N3 1.962(3) . ?
Co2 F2 2.173(4) . ?
Co2 Co3 2.2884(13) 12_655 ?
Co3 N2B 1.906(19) 3 ?
Co3 N2B 1.906(19) 2 ?
Co3 N2B 1.906(19) 6 ?
Co3 N2B 1.906(19) . ?
Co3 N2A 1.916(5) . ?
Co3 N2A 1.916(5) 2 ?
Co3 N2A 1.916(5) 3 ?
Co3 N2A 1.916(5) 6 ?
Co3 Co2 2.2882(13) 12_656 ?
N3 C10B 1.35(3) . ?
N3 C10A 1.362(8) . ?
N3 C6A 1.364(7) . ?
N3 C6B 1.37(3) . ?
N1 C5B 1.28(4) . ?
N1 C5A 1.351(8) . ?
N1 C1B 1.35(2) . ?
N1 C1A 1.392(6) . ?
C4 C3B 1.25(5) . ?
C4 C5A 1.373(10) . ?
C4 C3A 1.393(10) . ?
C4 C5B 1.42(4) . ?
C4 H4 0.9500 . ?
C5A H5A 0.9500 . ?
C7A C8A 1.408(14) . ?
C7A C6A 1.417(11) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.389(16) . ?
C8A H8A 0.9500 . ?
N2A N2B 1.354(18) . ?
N2A C1A 1.363(7) . ?
N2A C6A 1.372(8) 15_666 ?
N2A N2B 1.570(18) 3 ?
C1A C2A 1.408(8) . ?
C1A N2B 1.875(19) 3 ?
C2A C3A 1.361(11) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C6A N2A 1.371(8) 15_665 ?
C6A N2B 1.690(18) 15_665 ?
C9A C10A 1.369(11) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
N2B C1B 1.39(3) 2 ?
N2B C6B 1.42(3) 15_666 ?
N2B N2A 1.570(18) 2 ?
N2B C6A 1.690(18) 15_666 ?
N2B C1A 1.875(19) 2 ?
C1B C2B 1.38(3) . ?
C1B N2B 1.39(3) 3 ?
C2B C3B 1.36(5) . ?
C2B H2B 0.9500 . ?
C10B C9B 1.35(5) . ?
C10B H10B 0.9500 . ?
C6B C7B 1.33(6) . ?
C6B N2B 1.42(3) 15_665 ?
C9B C8B 1.32(7) . ?
C9B H9B 0.9500 . ?
C3B H3B 0.9500 . ?
C5B H5B 0.9500 . ?
C8B C7B 1.29(8) . ?
C8B H8B 0.9500 . ?
C7B H7B 0.9500 . ?
O1 O1 1.17(4) 6_545 ?
O1 C12 1.22(2) . ?
C11 N5 1.501(19) . ?
C11 N5 1.57(2) 7_547 ?
N5 C12 1.35(2) . ?
N5 N5 1.38(3) 7_547 ?
N5 C11 1.57(2) 7_547 ?

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
F3 Sn1 F3 178.85(16) 3 2 ?
F3 Sn1 F3 89.994(2) 3 6 ?
F3 Sn1 F3 89.994(2) 2 6 ?
F3 Sn1 F3 89.994(2) 3 . ?
F3 Sn1 F3 89.994(2) 2 . ?
F3 Sn1 F3 178.85(16) 6 . ?
F3 Sn1 F1 89.42(8) 3 . ?
F3 Sn1 F1 89.42(8) 2 . ?
F3 Sn1 F1 89.42(8) 6 . ?
F3 Sn1 F1 89.43(8) . . ?
F3 Sn1 F2 90.58(8) 3 . ?
F3 Sn1 F2 90.58(8) 2 . ?
F3 Sn1 F2 90.58(8) 6 . ?
F3 Sn1 F2 90.57(8) . . ?
F1 Sn1 F2 180.0 . . ?
N1 Co1 N1 89.896(8) 2 6 ?
N1 Co1 N1 175.12(18) 2 3 ?
N1 Co1 N1 89.896(8) 6 3 ?
N1 Co1 N1 89.896(8) 2 . ?
N1 Co1 N1 175.12(18) 6 . ?
N1 Co1 N1 89.896(9) 3 . ?
N1 Co1 F1 92.44(9) 2 . ?
N1 Co1 F1 92.44(9) 6 . ?
N1 Co1 F1 92.44(9) 3 . ?
N1 Co1 F1 92.44(9) . . ?
N1 Co1 Co3 87.56(9) 2 . ?
N1 Co1 Co3 87.56(9) 6 . ?
N1 Co1 Co3 87.56(9) 3 . ?
N1 Co1 Co3 87.56(9) . . ?
F1 Co1 Co3 180.0 . . ?
N3 Co2 N3 174.36(18) 3 2 ?
N3 Co2 N3 89.861(9) 3 6 ?
N3 Co2 N3 89.861(9) 2 6 ?
N3 Co2 N3 89.860(9) 3 . ?
N3 Co2 N3 89.863(9) 2 . ?
N3 Co2 N3 174.36(18) 6 . ?
N3 Co2 F2 92.82(9) 3 . ?
N3 Co2 F2 92.82(9) 2 . ?
N3 Co2 F2 92.82(9) 6 . ?
N3 Co2 F2 92.82(9) . . ?
N3 Co2 Co3 87.18(9) 3 12_655 ?
N3 Co2 Co3 87.18(9) 2 12_655 ?
N3 Co2 Co3 87.18(9) 6 12_655 ?
N3 Co2 Co3 87.18(9) . 12_655 ?
F2 Co2 Co3 180.0 . 12_655 ?
N2B Co3 N2B 179.5(9) 3 2 ?
N2B Co3 N2B 89.999(11) 3 6 ?
N2B Co3 N2B 89.999(6) 2 6 ?
N2B Co3 N2B 90.000(6) 3 . ?
N2B Co3 N2B 89.998(11) 2 . ?
N2B Co3 N2B 179.5(9) 6 . ?
N2B Co3 N2A 48.5(5) 3 . ?
N2B Co3 N2A 131.5(5) 2 . ?
N2B Co3 N2A 138.5(5) 6 . ?
N2B Co3 N2A 41.5(5) . . ?
N2B Co3 N2A 138.5(5) 3 2 ?
N2B Co3 N2A 41.5(5) 2 2 ?
N2B Co3 N2A 131.5(5) 6 2 ?
N2B Co3 N2A 48.5(5) . 2 ?
N2A Co3 N2A 89.998(2) . 2 ?
N2B Co3 N2A 41.5(5) 3 3 ?
N2B Co3 N2A 138.5(5) 2 3 ?
N2B Co3 N2A 48.5(5) 6 3 ?
N2B Co3 N2A 131.5(5) . 3 ?
N2A Co3 N2A 89.999(3) . 3 ?
N2A Co3 N2A 179.5(2) 2 3 ?
N2B Co3 N2A 131.5(5) 3 6 ?
N2B Co3 N2A 48.5(5) 2 6 ?
N2B Co3 N2A 41.5(5) 6 6 ?
N2B Co3 N2A 138.5(5) . 6 ?
N2A Co3 N2A 179.5(2) . 6 ?
N2A Co3 N2A 89.999(3) 2 6 ?
N2A Co3 N2A 89.999(2) 3 6 ?
N2B Co3 Co1 89.7(5) 3 . ?
N2B Co3 Co1 89.8(5) 2 . ?
N2B Co3 Co1 89.7(5) 6 . ?
N2B Co3 Co1 89.7(5) . . ?
N2A Co3 Co1 89.73(12) . . ?
N2A Co3 Co1 89.73(12) 2 . ?
N2A Co3 Co1 89.73(12) 3 . ?
N2A Co3 Co1 89.73(12) 6 . ?
N2B Co3 Co2 90.3(5) 3 12_656 ?
N2B Co3 Co2 90.2(5) 2 12_656 ?
N2B Co3 Co2 90.3(5) 6 12_656 ?
N2B Co3 Co2 90.3(5) . 12_656 ?
N2A Co3 Co2 90.27(12) . 12_656 ?
N2A Co3 Co2 90.27(12) 2 12_656 ?
N2A Co3 Co2 90.27(12) 3 12_656 ?
N2A Co3 Co2 90.27(12) 6 12_656 ?
Co1 Co3 Co2 180.0 . 12_656 ?
Sn1 F1 Co1 180.0 . . ?
C10A N3 C6A 118.8(5) . . ?
C10B N3 C6B 117(2) . . ?
C10B N3 Co2 120.8(16) . . ?
C10A N3 Co2 120.1(4) . . ?
C6A N3 Co2 121.0(3) . . ?
C6B N3 Co2 122.7(14) . . ?
C5B N1 C1B 117(2) . . ?
C5A N1 C1A 119.4(5) . . ?
C5B N1 Co1 122.8(19) . . ?
C5A N1 Co1 120.7(4) . . ?
C1B N1 Co1 118.8(10) . . ?
C1A N1 Co1 119.7(3) . . ?
C5A C4 C3A 119.2(6) . . ?
C3B C4 C5B 115(3) . . ?
C5A C4 H4 120.4 . . ?
C3A C4 H4 120.4 . . ?
N1 C5A C4 122.3(6) . . ?
N1 C5A H5A 118.9 . . ?
C4 C5A H5A 118.9 . . ?
C8A C7A C6A 119.7(9) . . ?
C8A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C9A C8A C7A 118.5(10) . . ?
C9A C8A H8A 120.7 . . ?
C7A C8A H8A 120.7 . . ?
Sn1 F2 Co2 180.0 . . ?
N2B N2A C1A 124.8(8) . . ?
N2B N2A C6A 76.6(8) . 15_666 ?
C1A N2A C6A 123.2(5) . 15_666 ?
N2B N2A N2B 134.3(15) . 3 ?
C1A N2A N2B 79.1(7) . 3 ?
C6A N2A N2B 126.0(8) 15_666 3 ?
N2B N2A Co3 68.9(8) . . ?
C1A N2A Co3 118.8(4) . . ?
C6A N2A Co3 118.0(4) 15_666 . ?
N2B N2A Co3 65.4(7) 3 . ?
N2A C1A N1 114.6(5) . . ?
N2A C1A C2A 126.4(5) . . ?
N1 C1A C2A 118.7(5) . . ?
N2A C1A N2B 55.3(6) . 3 ?
N1 C1A N2B 90.2(6) . 3 ?
C2A C1A N2B 118.3(7) . 3 ?
C3A C2A C1A 120.8(6) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C2A C3A C4 119.4(8) . . ?
C2A C3A H3A 120.3 . . ?
C4 C3A H3A 120.3 . . ?
N3 C6A N2A 115.2(6) . 15_665 ?
N3 C6A C7A 120.1(6) . . ?
N2A C6A C7A 124.5(6) 15_665 . ?
N3 C6A N2B 97.6(7) . 15_665 ?
N2A C6A N2B 51.2(6) 15_665 15_665 ?
C7A C6A N2B 114.6(8) . 15_665 ?
C10A C9A C8A 119.2(7) . . ?
C10A C9A H9A 120.4 . . ?
C8A C9A H9A 120.4 . . ?
N3 C10A C9A 123.5(7) . . ?
N3 C10A H10A 118.3 . . ?
C9A C10A H10A 118.3 . . ?
C1B N2B C6B 129(2) 2 15_666 ?
N2A N2B N2A 135.7(15) . 2 ?
N2A N2B C6A 52.1(7) . 15_666 ?
N2A N2B C6A 141.0(11) 2 15_666 ?
N2A N2B C1A 144.2(12) . 2 ?
N2A N2B C1A 45.5(5) 2 2 ?
C6A N2B C1A 158.3(12) 15_666 2 ?
N2A N2B Co3 69.6(8) . . ?
C1B N2B Co3 114.6(14) 2 . ?
C6B N2B Co3 116.8(16) 15_666 . ?
N2A N2B Co3 66.1(7) 2 . ?
C6A N2B Co3 103.7(9) 15_666 . ?
C1A N2B Co3 97.2(8) 2 . ?
N1 C1B C2B 119.2(19) . . ?
N1 C1B N2B 117.2(18) . 3 ?
C2B C1B N2B 123(2) . 3 ?
C3B C2B C1B 118(3) . . ?
C3B C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C9B C10B N3 122(3) . . ?
C9B C10B H10B 118.8 . . ?
N3 C10B H10B 118.8 . . ?
C7B C6B N3 120(3) . . ?
C7B C6B N2B 127(3) . 15_665 ?
N3 C6B N2B 112(2) . 15_665 ?
C8B C9B C10B 117(4) . . ?
C8B C9B H9B 121.7 . . ?
C10B C9B H9B 121.7 . . ?
C4 C3B C2B 122(4) . . ?
C4 C3B H3B 118.8 . . ?
C2B C3B H3B 118.8 . . ?
N1 C5B C4 124(3) . . ?
N1 C5B H5B 117.8 . . ?
C4 C5B H5B 117.8 . . ?
C7B C8B C9B 122(6) . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B H8B 119.1 . . ?
C8B C7B C6B 120(5) . . ?
C8B C7B H7B 120.1 . . ?
C6B C7B H7B 120.1 . . ?
O1 O1 C12 132.7(16) 6_545 . ?
N5 C11 N5 53.3(11) . 7_547 ?
C12 N5 N5 151.4(14) . 7_547 ?
C12 N5 C11 111.1(18) . . ?
N5 N5 C11 66.1(12) 7_547 . ?
C12 N5 C11 130.2(17) . 7_547 ?
N5 N5 C11 60.6(14) 7_547 7_547 ?
C11 N5 C11 118.7(14) . 7_547 ?
O1 C12 N5 123(2) . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.089


# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1     ..  O1      ..       1.16 Ang.  
RESPONSE: The DMF is disordered. It was not modeled with H atoms, 
which accounts for the discrepancy in mol weight.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'liquid-liquid diffusion of starting materials'
_chemical_compound_source        no
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1415826'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_audit_creation_date             2015-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'F6 Re, 2(C24 H20 P), C2 H3 N'
_chemical_formula_sum            'C50 H43 F6 N P2 Re'
_chemical_formula_weight         1020.05
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Re -0.86767 7.12843 28.76210 15.71890 14.55640 5.44174 1.67191 9.09227 0.35050
52.08610 10.4720001221
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.9941(3)
_cell_length_b                   10.9876(4)
_cell_length_c                   21.1474(7)
_cell_angle_alpha                104.686(1)
_cell_angle_beta                 92.005(1)
_cell_angle_gamma                106.919(1)
_cell_volume                     2134.23(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.5872
_exptl_crystal_description       block
_exptl_crystal_F_000             1017.1629
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52904
_diffrn_reflns_theta_full        25.3786
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.00
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7493
_reflns_number_total             7816
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.6162
_refine_diff_density_min         -1.0381
_refine_diff_density_rms         0.0922
_refine_ls_d_res_high            0.8291
_refine_ls_d_res_low             20.3147
_refine_ls_goodness_of_fit_ref   1.0544
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.0544
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+3.0033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0461
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Re1 Re 0.005208(9) 0.251277(8) 0.257731(4) 0.01117(4) Uani 1.000000 .
F1 F 0.06547(14) 0.22144(13) 0.16977(6) 0.0150(3) Uani 1.000000 .
F2 F -0.05426(14) 0.28399(14) 0.34571(6) 0.0183(3) Uani 1.000000 .
F3 F -0.19100(14) 0.18243(13) 0.21810(6) 0.0161(3) Uani 1.000000 .
F4 F -0.00153(14) 0.07225(13) 0.25836(7) 0.0176(3) Uani 1.000000 .
F5 F 0.01589(14) 0.43268(13) 0.25775(7) 0.0171(3) Uani 1.000000 .
F6 F 0.20237(14) 0.31912(14) 0.29709(7) 0.0169(3) Uani 1.000000 .
C51 C 0.4221(2) -0.3387(2) 0.12124(11) 0.0120(5) Uani 1.000000 .
P1 P -0.44289(6) 0.74446(6) 0.42572(3) 0.01030(12) Uani 1.000000 .
N3 N -0.1287(3) 0.7453(3) 0.23116(13) 0.0361(6) Uani 1.000000 .
C1 C 0.1630(3) -0.4078(3) -0.12023(12) 0.0259(6) Uani 1.000000 .
H1 H 0.1049(3) -0.4454(3) -0.16122(12) 0.0311(7) Uiso 1.000000 R
C2 C 0.2316(3) -0.4826(3) -0.09606(13) 0.0278(6) Uani 1.000000 .
H2 H 0.2183(3) -0.5718(3) -0.11989(13) 0.0334(7) Uiso 1.000000 R
C3 C 0.3196(3) -0.4272(3) -0.03709(12) 0.0214(5) Uani 1.000000 .
H3 H 0.3676(3) -0.4779(3) -0.02074(12) 0.0257(7) Uiso 1.000000 R
C4 C 0.3371(2) -0.2967(2) -0.00203(11) 0.0145(5) Uani 1.000000 .
P2 P 0.45544(6) -0.22346(6) 0.07258(3) 0.01057(12) Uani 1.000000 .
C6 C 0.6348(2) -0.1838(2) 0.05490(11) 0.0134(5) Uani 1.000000 .
C7 C 0.7431(3) -0.1054(2) 0.10534(12) 0.0165(5) Uani 1.000000 .
H7 H 0.7212(3) -0.0704(2) 0.14819(12) 0.0198(6) Uiso 1.000000 R
C8 C 0.8822(3) -0.0789(3) 0.09257(13) 0.0213(5) Uani 1.000000 .
H8 H 0.9560(3) -0.0264(3) 0.12675(13) 0.0256(7) Uiso 1.000000 R
C9 C 0.9135(3) -0.1292(3) 0.02986(14) 0.0249(6) Uani 1.000000 .
H9 H 1.0091(3) -0.1121(3) 0.02150(14) 0.0298(7) Uiso 1.000000 R
C10 C 0.3613(3) -0.4988(2) 0.20588(12) 0.0214(6) Uani 1.000000 .
H10 H 0.3402(3) -0.5520(2) 0.23551(12) 0.0256(7) Uiso 1.000000 R
C11 C 0.4974(3) -0.4201(2) 0.20714(12) 0.0213(6) Uani 1.000000 .
H11 H 0.5702(3) -0.4216(2) 0.23679(12) 0.0255(7) Uiso 1.000000 R
C12 C 0.5294(3) -0.3385(2) 0.16537(12) 0.0170(5) Uani 1.000000 .
H12 H 0.6231(3) -0.2833(2) 0.16692(12) 0.0204(6) Uiso 1.000000 R
C13 C 0.1784(3) -0.2791(3) -0.08521(12) 0.0215(6) Uani 1.000000 .
H13 H 0.1295(3) -0.2291(3) -0.10162(12) 0.0258(7) Uiso 1.000000 R
C14 C 0.2655(2) -0.2229(3) -0.02598(12) 0.0168(5) Uani 1.000000 .
H14 H 0.2764(2) -0.1343(3) -0.00180(12) 0.0201(6) Uiso 1.000000 R
C15 C 0.4180(3) -0.0768(2) 0.11671(11) 0.0140(5) Uani 1.000000 .
C16 C 0.5071(3) 0.0490(2) 0.12031(12) 0.0170(5) Uani 1.000000 .
H16 H 0.5926(3) 0.0592(2) 0.10095(12) 0.0204(6) Uiso 1.000000 R
C17 C 0.4705(3) 0.1594(3) 0.15232(13) 0.0218(6) Uani 1.000000 .
H17 H 0.5311(3) 0.2455(3) 0.15494(13) 0.0262(7) Uiso 1.000000 R
C18 C 0.3453(3) 0.1445(3) 0.18057(12) 0.0221(6) Uani 1.000000 .
H18 H 0.3202(3) 0.2204(3) 0.20199(12) 0.0266(7) Uiso 1.000000 R
C19 C 0.2566(3) 0.0190(3) 0.17768(12) 0.0213(6) Uani 1.000000 .
H19 H 0.1716(3) 0.0092(3) 0.19749(12) 0.0256(7) Uiso 1.000000 R
C20 C 0.2927(3) -0.0915(2) 0.14576(12) 0.0177(5) Uani 1.000000 .
H20 H 0.2323(3) -0.1774(2) 0.14357(12) 0.0212(6) Uiso 1.000000 R
C21 C 0.6673(3) -0.2325(2) -0.00847(12) 0.0183(5) Uani 1.000000 .
H21 H 0.5940(3) -0.2848(2) -0.04291(12) 0.0219(6) Uiso 1.000000 R
C22 C 0.8069(3) -0.2042(3) -0.02094(13) 0.0256(6) Uani 1.000000 .
H22 H 0.8294(3) -0.2361(3) -0.06404(13) 0.0307(7) Uiso 1.000000 R
C23 C 0.2848(3) -0.4211(2) 0.11899(12) 0.0176(5) Uani 1.000000 .
H23 H 0.2121(3) -0.4226(2) 0.08837(12) 0.0211(6) Uiso 1.000000 R
C24 C 0.2548(3) -0.5003(2) 0.16131(12) 0.0199(5) Uani 1.000000 .
H24 H 0.1613(3) -0.5558(2) 0.15994(12) 0.0239(6) Uiso 1.000000 R
C25 C -0.4342(3) 1.0147(2) 0.29175(11) 0.0178(5) Uani 1.000000 .
H25 H -0.4325(3) 1.0708(2) 0.26398(11) 0.0214(6) Uiso 1.000000 R
C26 C -0.5464(3) 0.9853(2) 0.32785(12) 0.0189(5) Uani 1.000000 .
H26 H -0.6208(3) 1.0220(2) 0.32499(12) 0.0226(6) Uiso 1.000000 R
C27 C -0.5509(3) 0.9024(2) 0.36829(12) 0.0158(5) Uani 1.000000 .
H27 H -0.6275(3) 0.8833(2) 0.39339(12) 0.0189(6) Uiso 1.000000 R
C28 C -0.4423(2) 0.8476(2) 0.37170(11) 0.0121(5) Uani 1.000000 .
C29 C -0.3062(2) 0.8335(2) 0.49299(11) 0.0141(5) Uani 1.000000 .
C30 C -0.2717(3) 0.7635(3) 0.53469(12) 0.0219(6) Uani 1.000000 .
H30 H -0.3204(3) 0.6719(3) 0.52701(12) 0.0263(7) Uiso 1.000000 R
C31 C -0.1665(3) 0.8279(3) 0.58712(13) 0.0258(6) Uani 1.000000 .
H31 H -0.1438(3) 0.7810(3) 0.61583(13) 0.0309(7) Uiso 1.000000 R
C32 C -0.0946(3) 0.9615(3) 0.59740(12) 0.0244(6) Uani 1.000000 .
H32 H -0.0225(3) 1.0057(3) 0.63329(12) 0.0293(7) Uiso 1.000000 R
C33 C -0.8738(3) 0.6514(3) 0.50095(13) 0.0212(6) Uani 1.000000 .
H33 H -0.9637(3) 0.6342(3) 0.51641(13) 0.0254(7) Uiso 1.000000 R
C34 C -0.8631(3) 0.6008(2) 0.43435(13) 0.0194(5) Uani 1.000000 .
H34 H -0.9452(3) 0.5471(2) 0.40503(13) 0.0233(6) Uiso 1.000000 R
C35 C -0.7332(3) 0.6288(2) 0.41112(12) 0.0154(5) Uani 1.000000 .
H35 H -0.7259(3) 0.5972(2) 0.36560(12) 0.0185(6) Uiso 1.000000 R
C36 C -0.6121(2) 0.7044(2) 0.45533(11) 0.0123(5) Uani 1.000000 .
C37 C -0.4018(2) 0.5978(2) 0.38479(11) 0.0129(5) Uani 1.000000 .
C38 C -0.2630(3) 0.6109(2) 0.36997(12) 0.0160(5) Uani 1.000000 .
H38 H -0.1924(3) 0.6947(2) 0.38455(12) 0.0192(6) Uiso 1.000000 R
C39 C -0.2297(3) 0.5023(3) 0.33430(12) 0.0195(5) Uani 1.000000 .
H39 H -0.1364(3) 0.5117(3) 0.32348(12) 0.0233(6) Uiso 1.000000 R
C40 C -0.3320(3) 0.3788(2) 0.31399(12) 0.0195(5) Uani 1.000000 .
H40 H -0.3089(3) 0.3043(2) 0.28883(12) 0.0234(6) Uiso 1.000000 R
C41 C -0.4674(3) 0.3647(2) 0.33059(12) 0.0189(5) Uani 1.000000 .
H41 H -0.5361(3) 0.2798(2) 0.31789(12) 0.0227(6) Uiso 1.000000 R
C42 C -0.5040(2) 0.4736(2) 0.36566(11) 0.0144(5) Uani 1.000000 .
H42 H -0.5973(2) 0.4634(2) 0.37644(11) 0.0173(6) Uiso 1.000000 R
C43 C -0.1270(3) 1.0305(3) 0.55586(13) 0.0228(6) Uani 1.000000 .
H43 H -0.0763(3) 1.1215(3) 0.56304(13) 0.0274(7) Uiso 1.000000 R
C44 C -0.2335(3) 0.9672(2) 0.50358(12) 0.0166(5) Uani 1.000000 .
H44 H -0.2564(3) 1.0148(2) 0.47533(12) 0.0200(6) Uiso 1.000000 R
C45 C -0.3243(3) 0.9626(2) 0.29598(12) 0.0187(5) Uani 1.000000 .
H45 H -0.2461(3) 0.9849(2) 0.27217(12) 0.0224(6) Uiso 1.000000 R
C46 C -0.3290(3) 0.8779(2) 0.33500(11) 0.0161(5) Uani 1.000000 .
H46 H -0.2552(3) 0.8402(2) 0.33697(11) 0.0193(6) Uiso 1.000000 R
C47 C -0.6232(3) 0.7523(2) 0.52196(12) 0.0161(5) Uani 1.000000 .
H47 H -0.5409(3) 0.8025(2) 0.55186(12) 0.0193(6) Uiso 1.000000 R
C48 C -0.7547(3) 0.7264(2) 0.54462(12) 0.0193(5) Uani 1.000000 .
H48 H -0.7627(3) 0.7601(2) 0.58988(12) 0.0232(6) Uiso 1.000000 R
C49 C -0.0226(3) 0.7406(2) 0.24952(13) 0.0264(6) Uani 1.000000 .
C50 C 0.1131(3) 0.7339(3) 0.27394(14) 0.0275(6) Uani 1.000000 .
H50a H 0.1877(4) 0.7805(17) 0.2518(7) 0.0412(9) Uiso 1.000000 GR
H50b H 0.1324(10) 0.7756(17) 0.3215(2) 0.0412(9) Uiso 1.000000 GR
H50c H 0.1103(7) 0.6411(3) 0.2649(9) 0.0412(9) Uiso 1.000000 GR


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
Re1 F1 1.9530(13) . ?
Re1 F2 1.9509(13) . ?
Re1 F3 1.9544(13) . ?
Re1 F4 1.9521(13) . ?
Re1 F5 1.9647(13) . ?
Re1 F6 1.9613(13) . ?
C51 P2 1.793(2) . ?
C51 C12 1.395(3) . ?
C51 C23 1.399(3) . ?
P1 C28 1.801(2) . ?
P1 C29 1.797(2) . ?
P1 C36 1.796(2) . ?
P1 C37 1.794(2) . ?
N3 C49 1.136(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C1 C13 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 P2 1.791(2) . ?
C4 C14 1.396(3) . ?
P2 C6 1.794(2) . ?
P2 C15 1.794(2) . ?
C6 C7 1.401(3) . ?
C6 C21 1.398(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C22 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C10 C24 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 C20 1.399(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C25 C45 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 C46 1.403(3) . ?
C29 C30 1.402(3) . ?
C29 C44 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(4) . ?
C32 H32 0.9500 . ?
C32 C43 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(4) . ?
C33 C48 1.384(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(3) . ?
C36 C47 1.394(3) . ?
C37 C38 1.407(3) . ?
C37 C42 1.396(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.391(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.391(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.463(4) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Re1 F1 179.12(5) . . ?
F3 Re1 F1 89.47(5) . . ?
F3 Re1 F2 90.72(6) . . ?
F4 Re1 F1 90.20(6) . . ?
F4 Re1 F2 90.67(6) . . ?
F4 Re1 F3 89.17(6) . . ?
F5 Re1 F1 89.73(6) . . ?
F5 Re1 F2 89.40(6) . . ?
F5 Re1 F3 91.94(6) . . ?
F5 Re1 F4 178.89(5) . . ?
F6 Re1 F1 90.26(5) . . ?
F6 Re1 F2 89.55(6) . . ?
F6 Re1 F3 179.55(5) . . ?
F6 Re1 F4 90.47(6) . . ?
F6 Re1 F5 88.42(6) . . ?
C12 C51 P2 120.43(18) . . ?
C23 C51 P2 119.37(17) . . ?
C23 C51 C12 120.0(2) . . ?
C29 P1 C28 108.59(11) . . ?
C36 P1 C28 108.77(11) . . ?
C36 P1 C29 110.62(11) . . ?
C37 P1 C28 111.22(11) . . ?
C37 P1 C29 106.34(11) . . ?
C37 P1 C36 111.27(11) . . ?
C2 C1 H1 119.74(16) . . ?
C13 C1 H1 119.74(15) . . ?
C13 C1 C2 120.5(2) . . ?
H2 C2 C1 119.96(16) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.96(16) . . ?
H3 C3 C2 120.20(16) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.20(14) . . ?
P2 C4 C3 119.57(18) . . ?
C14 C4 C3 120.0(2) . . ?
C14 C4 P2 120.38(19) . . ?
C4 P2 C51 108.08(11) . . ?
C6 P2 C51 110.63(11) . . ?
C6 P2 C4 110.59(11) . . ?
C15 P2 C51 108.75(11) . . ?
C15 P2 C4 108.26(11) . . ?
C15 P2 C6 110.46(11) . . ?
C7 C6 P2 119.60(18) . . ?
C21 C6 P2 120.52(18) . . ?
C21 C6 C7 119.9(2) . . ?
H7 C7 C6 120.08(14) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.08(15) . . ?
H8 C8 C7 120.06(15) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.06(15) . . ?
H9 C9 C8 119.61(15) . . ?
C22 C9 C8 120.8(2) . . ?
C22 C9 H9 119.61(16) . . ?
C11 C10 H10 119.95(14) . . ?
C24 C10 H10 119.95(15) . . ?
C24 C10 C11 120.1(2) . . ?
H11 C11 C10 119.66(14) . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.66(15) . . ?
C11 C12 C51 119.2(2) . . ?
H12 C12 C51 120.40(14) . . ?
H12 C12 C11 120.40(15) . . ?
H13 C13 C1 120.05(15) . . ?
C14 C13 C1 119.9(2) . . ?
C14 C13 H13 120.05(15) . . ?
C13 C14 C4 119.8(2) . . ?
H14 C14 C4 120.08(14) . . ?
H14 C14 C13 120.08(15) . . ?
C16 C15 P2 121.71(19) . . ?
C20 C15 P2 118.25(18) . . ?
C20 C15 C16 120.0(2) . . ?
H16 C16 C15 120.17(14) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.17(15) . . ?
H17 C17 C16 119.91(15) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.91(15) . . ?
H18 C18 C17 119.81(15) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.81(15) . . ?
H19 C19 C18 120.18(15) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.18(16) . . ?
C19 C20 C15 120.1(2) . . ?
H20 C20 C15 119.94(14) . . ?
H20 C20 C19 119.94(16) . . ?
H21 C21 C6 120.07(14) . . ?
C22 C21 C6 119.9(2) . . ?
C22 C21 H21 120.07(15) . . ?
C21 C22 C9 119.8(2) . . ?
H22 C22 C9 120.12(16) . . ?
H22 C22 C21 120.12(15) . . ?
H23 C23 C51 120.00(13) . . ?
C24 C23 C51 120.0(2) . . ?
C24 C23 H23 120.00(15) . . ?
C23 C24 C10 120.0(2) . . ?
H24 C24 C10 119.99(15) . . ?
H24 C24 C23 119.99(15) . . ?
C26 C25 H25 119.87(14) . . ?
C45 C25 H25 119.87(14) . . ?
C45 C25 C26 120.3(2) . . ?
H26 C26 C25 119.77(14) . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.77(15) . . ?
H27 C27 C26 120.23(15) . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.23(13) . . ?
C27 C28 P1 120.33(18) . . ?
C46 C28 P1 119.96(18) . . ?
C46 C28 C27 119.6(2) . . ?
C30 C29 P1 117.92(19) . . ?
C44 C29 P1 122.03(18) . . ?
C44 C29 C30 120.0(2) . . ?
H30 C30 C29 119.99(15) . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 119.99(16) . . ?
H31 C31 C30 120.22(16) . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.22(15) . . ?
H32 C32 C31 119.70(15) . . ?
C43 C32 C31 120.6(2) . . ?
C43 C32 H32 119.70(15) . . ?
C34 C33 H33 119.69(15) . . ?
C48 C33 H33 119.69(15) . . ?
C48 C33 C34 120.6(2) . . ?
H34 C34 C33 119.99(15) . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 119.99(15) . . ?
H35 C35 C34 120.26(15) . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.26(14) . . ?
C35 C36 P1 120.04(18) . . ?
C47 C36 P1 119.75(18) . . ?
C47 C36 C35 120.2(2) . . ?
C38 C37 P1 118.16(18) . . ?
C42 C37 P1 121.92(18) . . ?
C42 C37 C38 119.9(2) . . ?
H38 C38 C37 120.05(14) . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.05(15) . . ?
H39 C39 C38 119.82(15) . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.82(15) . . ?
H40 C40 C39 120.11(15) . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.11(15) . . ?
H41 C41 C40 119.59(15) . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.59(14) . . ?
C41 C42 C37 119.2(2) . . ?
H42 C42 C37 120.41(14) . . ?
H42 C42 C41 120.41(14) . . ?
H43 C43 C32 119.87(15) . . ?
C44 C43 C32 120.3(2) . . ?
C44 C43 H43 119.87(15) . . ?
C43 C44 C29 119.5(2) . . ?
H44 C44 C29 120.25(13) . . ?
H44 C44 C43 120.25(15) . . ?
H45 C45 C25 120.12(14) . . ?
C46 C45 C25 119.8(2) . . ?
C46 C45 H45 120.12(15) . . ?
C45 C46 C28 120.3(2) . . ?
H46 C46 C28 119.85(13) . . ?
H46 C46 C45 119.85(15) . . ?
H47 C47 C36 120.02(14) . . ?
C48 C47 C36 120.0(2) . . ?
C48 C47 H47 120.02(14) . . ?
C47 C48 C33 119.7(2) . . ?
H48 C48 C33 120.14(15) . . ?
H48 C48 C47 120.14(14) . . ?
C50 C49 N3 179.2(3) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
