# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_EC016Mo
_database_code_depnum_ccdc_archive 'CCDC 2242900'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [(NDipp)2(CMe)2(C5H3N)]Co(CCH)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C35 H44 Co N3'
_chemical_formula_sum            'C35 H44 Co N3'
_chemical_formula_weight         565.66

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.47050(10)
_cell_length_b                   17.9094(3)
_cell_length_c                   20.2338(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3069.50(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20496
_cell_measurement_theta_min      3.3220
_cell_measurement_theta_max      28.4280

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.586
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            54167
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         30.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8746
_reflns_number_gt                7650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+1.0637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.114(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8746
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Co1 Co 0.37417(4) 0.40171(2) 0.12732(2) 0.01667(7) Uani 1 1 d . . . . .
N1 N 0.3395(2) 0.46120(11) 0.05056(10) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.4412(2) 0.32382(11) 0.18488(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.4866(2) 0.34685(11) 0.06863(9) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.2539(3) 0.45951(16) 0.18832(13) 0.0285(6) Uani 1 1 d . . . . .
C2 C 0.1761(5) 0.4955(2) 0.22564(18) 0.0502(10) Uani 1 1 d . . . . .
C3 C 0.4072(3) 0.43773(13) -0.00432(11) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.4954(3) 0.36952(13) 0.00421(12) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.5790(3) 0.32745(15) -0.04166(13) 0.0238(5) Uani 1 1 d . . . . .
H5 H 0.585315 0.343136 -0.086430 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6535(3) 0.26204(15) -0.02130(13) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.710482 0.232791 -0.052373 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6448(3) 0.23943(14) 0.04429(12) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.696546 0.195137 0.058382 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5596(3) 0.28236(14) 0.08905(12) 0.0183(5) Uani 1 1 d . . . . .
C9 C 0.5287(3) 0.27054(14) 0.15851(13) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.3978(4) 0.47678(15) -0.07003(12) 0.0284(6) Uani 1 1 d . . . . .
H10A H 0.325146 0.519196 -0.066728 0.043 Uiso 1 1 calc R U . . .
H10B H 0.359296 0.441820 -0.103614 0.043 Uiso 1 1 calc R U . . .
H10C H 0.502913 0.494774 -0.082544 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5869(3) 0.20319(15) 0.19493(13) 0.0288(6) Uani 1 1 d . . . . .
H11A H 0.638605 0.218878 0.235979 0.043 Uiso 1 1 calc R U . . .
H11B H 0.662746 0.176127 0.167266 0.043 Uiso 1 1 calc R U . . .
H11C H 0.497628 0.170470 0.205376 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2459(3) 0.52848(15) 0.05081(12) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.0813(3) 0.52169(16) 0.04773(14) 0.0292(6) Uani 1 1 d . . . . .
C14 C -0.0079(3) 0.58667(18) 0.05241(15) 0.0383(8) Uani 1 1 d . . . . .
H14 H -0.119650 0.583663 0.049737 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0622(4) 0.65489(18) 0.06080(15) 0.0380(8) Uani 1 1 d . . . . .
H15 H -0.001199 0.698483 0.064071 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2244(4) 0.66075(16) 0.06454(14) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.271507 0.708392 0.070651 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3206(3) 0.59726(16) 0.05943(11) 0.0244(5) Uani 1 1 d . . . . .
C18 C 0.0003(3) 0.44679(17) 0.03848(18) 0.0395(8) Uani 1 1 d . . . . .
H18 H 0.079715 0.406910 0.048027 0.047 Uiso 1 1 calc R U . . .
C19 C -0.1376(4) 0.4359(2) 0.0858(2) 0.0532(9) Uani 1 1 d . . . . .
H19A H -0.103343 0.447355 0.130989 0.080 Uiso 1 1 calc R U . . .
H19B H -0.173957 0.384067 0.083620 0.080 Uiso 1 1 calc R U . . .
H19C H -0.224059 0.469444 0.073374 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0528(4) 0.4374(2) -0.0330(2) 0.0533(9) Uani 1 1 d . . . . .
H20A H -0.099297 0.387755 -0.038893 0.080 Uiso 1 1 calc R U . . .
H20B H 0.038410 0.442837 -0.062456 0.080 Uiso 1 1 calc R U . . .
H20C H -0.131542 0.475632 -0.043722 0.080 Uiso 1 1 calc R U . . .
C21 C 0.4990(3) 0.60476(16) 0.06553(13) 0.0297(6) Uani 1 1 d . . . . .
H21 H 0.546989 0.555155 0.054981 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5451(5) 0.6251(2) 0.13632(16) 0.0526(10) Uani 1 1 d . . . . .
H22A H 0.503508 0.674656 0.147148 0.079 Uiso 1 1 calc R U . . .
H22B H 0.660385 0.625464 0.140317 0.079 Uiso 1 1 calc R U . . .
H22C H 0.500901 0.588138 0.166896 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5656(4) 0.66182(17) 0.01700(15) 0.0355(7) Uani 1 1 d . . . . .
H23A H 0.535582 0.647880 -0.028123 0.053 Uiso 1 1 calc R U . . .
H23B H 0.680899 0.662909 0.020639 0.053 Uiso 1 1 calc R U . . .
H23C H 0.522933 0.711346 0.027302 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3941(3) 0.31908(13) 0.25339(11) 0.0192(5) Uani 1 1 d . . . . .
C25 C 0.2503(3) 0.28397(14) 0.26826(12) 0.0218(5) Uani 1 1 d . . . . .
C26 C 0.1961(3) 0.28860(16) 0.33312(13) 0.0286(6) Uani 1 1 d . . . . .
H26 H 0.097792 0.266494 0.344420 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2829(3) 0.32484(16) 0.38142(13) 0.0304(6) Uani 1 1 d . . . . .
H27 H 0.243488 0.327964 0.425288 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4270(3) 0.35646(15) 0.36580(14) 0.0289(6) Uani 1 1 d . . . . .
H28 H 0.486950 0.380023 0.399550 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4860(3) 0.35449(15) 0.30156(13) 0.0237(5) Uani 1 1 d . . . . .
C30 C 0.1534(3) 0.24330(15) 0.21603(12) 0.0249(6) Uani 1 1 d . . . . .
H30 H 0.221607 0.237179 0.176071 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0108(4) 0.2891(2) 0.19584(19) 0.0515(9) Uani 1 1 d . . . . .
H31A H -0.060437 0.294494 0.233687 0.077 Uiso 1 1 calc R U . . .
H31B H -0.044640 0.263832 0.159692 0.077 Uiso 1 1 calc R U . . .
H31C H 0.045430 0.338577 0.181067 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1032(5) 0.16543(19) 0.23855(17) 0.0538(10) Uani 1 1 d . . . . .
H32A H 0.197107 0.136064 0.249752 0.081 Uiso 1 1 calc R U . . .
H32B H 0.045314 0.140614 0.202833 0.081 Uiso 1 1 calc R U . . .
H32C H 0.035071 0.169649 0.277511 0.081 Uiso 1 1 calc R U . . .
C33 C 0.6440(3) 0.39042(16) 0.28530(13) 0.0308(6) Uani 1 1 d . . . . .
H33 H 0.680254 0.369694 0.241988 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6276(5) 0.47460(19) 0.2773(2) 0.0634(11) Uani 1 1 d . . . . .
H34A H 0.593273 0.496606 0.319276 0.095 Uiso 1 1 calc R U . . .
H34B H 0.549208 0.485447 0.243002 0.095 Uiso 1 1 calc R U . . .
H34C H 0.729640 0.495941 0.264539 0.095 Uiso 1 1 calc R U . . .
C35 C 0.7708(4) 0.3729(2) 0.33645(17) 0.0453(8) Uani 1 1 d . . . . .
H35A H 0.742137 0.395771 0.378791 0.068 Uiso 1 1 calc R U . . .
H35B H 0.872303 0.393028 0.321516 0.068 Uiso 1 1 calc R U . . .
H35C H 0.779443 0.318705 0.341930 0.068 Uiso 1 1 calc R U . . .
H1 H 0.126(6) 0.524(2) 0.258(2) 0.083(14) 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
Co1 N3 1.8117(19) . ?
Co1 N2 1.904(2) . ?
Co1 C1 1.906(3) . ?
Co1 N1 1.906(2) . ?
N1 C3 1.319(3) . ?
N1 C12 1.442(3) . ?
N2 C9 1.321(3) . ?
N2 C24 1.445(3) . ?
N3 C4 1.367(3) . ?
N3 C8 1.374(3) . ?
C1 C2 1.192(4) . ?
C2 H1 0.94(5) . ?
C3 C4 1.442(3) . ?
C3 C10 1.504(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(3) . ?
C9 C11 1.497(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.396(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.518(4) . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(4) . ?
C16 H16 0.9500 . ?
C17 C21 1.522(4) . ?
C18 C19 1.523(5) . ?
C18 C20 1.524(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.525(4) . ?
C21 C22 1.529(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.399(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.524(4) . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C33 1.521(4) . ?
C30 C31 1.516(4) . ?
C30 C32 1.527(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(4) . ?
C33 C35 1.524(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N3 Co1 N2 81.19(9) . . ?
N3 Co1 C1 179.31(11) . . ?
N2 Co1 C1 99.28(10) . . ?
N3 Co1 N1 81.38(9) . . ?
N2 Co1 N1 162.54(8) . . ?
C1 Co1 N1 98.14(10) . . ?
C3 N1 C12 120.6(2) . . ?
C3 N1 Co1 116.16(16) . . ?
C12 N1 Co1 123.29(15) . . ?
C9 N2 C24 120.0(2) . . ?
C9 N2 Co1 116.71(17) . . ?
C24 N2 Co1 123.19(15) . . ?
C4 N3 C8 120.8(2) . . ?
C4 N3 Co1 119.51(16) . . ?
C8 N3 Co1 119.70(16) . . ?
C2 C1 Co1 178.7(3) . . ?
C1 C2 H1 173(3) . . ?
N1 C3 C4 113.2(2) . . ?
N1 C3 C10 125.0(2) . . ?
C4 C3 C10 121.8(2) . . ?
N3 C4 C5 120.2(2) . . ?
N3 C4 C3 109.7(2) . . ?
C5 C4 C3 130.0(2) . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N3 C8 C7 120.2(2) . . ?
N3 C8 C9 109.5(2) . . ?
C7 C8 C9 130.3(2) . . ?
N2 C9 C8 112.9(2) . . ?
N2 C9 C11 124.6(2) . . ?
C8 C9 C11 122.5(2) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 122.2(2) . . ?
C17 C12 N1 119.3(2) . . ?
C13 C12 N1 118.3(2) . . ?
C14 C13 C12 117.7(3) . . ?
C14 C13 C18 120.2(3) . . ?
C12 C13 C18 122.1(3) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 117.5(2) . . ?
C12 C17 C21 122.5(2) . . ?
C16 C17 C21 119.9(3) . . ?
C13 C18 C19 112.4(3) . . ?
C13 C18 C20 110.3(3) . . ?
C19 C18 C20 110.9(3) . . ?
C13 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C20 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 112.0(2) . . ?
C17 C21 C22 110.5(3) . . ?
C23 C21 C22 110.5(2) . . ?
C17 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 122.5(2) . . ?
C29 C24 N2 119.2(2) . . ?
C25 C24 N2 118.2(2) . . ?
C26 C25 C24 117.5(2) . . ?
C26 C25 C30 120.3(2) . . ?
C24 C25 C30 122.2(2) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 117.5(2) . . ?
C28 C29 C33 120.4(2) . . ?
C24 C29 C33 122.1(2) . . ?
C31 C30 C25 111.0(2) . . ?
C31 C30 C32 110.7(3) . . ?
C25 C30 C32 112.3(2) . . ?
C31 C30 H30 107.6 . . ?
C25 C30 H30 107.6 . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C34 111.2(3) . . ?
C29 C33 C35 112.7(2) . . ?
C34 C33 C35 109.9(3) . . ?
C29 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_EC033
_database_code_depnum_ccdc_archive 'CCDC 2242908'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [(NDipp)2(CMe)2(C5H3N)]Rh(CCH)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C35 H44 N3 Rh'
_chemical_formula_sum            'C35 H44 N3 Rh'
_chemical_formula_weight         609.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.43020(10)
_cell_length_b                   24.0268(2)
_cell_length_c                   12.31850(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.2010(10)
_cell_angle_gamma                90
_cell_volume                     3082.25(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14313
_cell_measurement_theta_min      3.6180
_cell_measurement_theta_max      76.1190

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    4.671
_shelx_estimated_absorpt_T_min   0.213
_shelx_estimated_absorpt_T_max   0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            17807
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.679
_diffrn_reflns_theta_max         76.096
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6385
_reflns_number_gt                6186
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0398P)²+2.4194P] 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         6385
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Rh1 Rh 0.89517(2) 0.14221(2) 0.34344(2) 0.01085(6) Uani 1 1 d . . . . .
N1 N 0.92931(15) 0.09833(7) 0.20726(12) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.93313(15) 0.17621(7) 0.49335(12) 0.0134(3) Uani 1 1 d . . . . .
N3 N 1.07491(15) 0.12519(7) 0.36802(13) 0.0119(3) Uani 1 1 d . . . . .
C1 C 0.70819(19) 0.16407(8) 0.31949(15) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.6003(2) 0.18011(10) 0.3123(2) 0.0279(5) Uani 1 1 d . . . . .
H2 H 0.514054 0.192931 0.306592 0.033 Uiso 1 1 calc R U . . .
C3 C 1.04716(18) 0.07994(8) 0.20105(15) 0.0135(4) Uani 1 1 d . . . . .
C4 C 1.13558(18) 0.09541(8) 0.29212(15) 0.0132(3) Uani 1 1 d . . . . .
C5 C 1.26606(19) 0.08377(9) 0.30680(16) 0.0178(4) Uani 1 1 d . . . . .
H5 H 1.308729 0.062940 0.254079 0.021 Uiso 1 1 calc R U . . .
C6 C 1.33284(19) 0.10317(10) 0.40004(17) 0.0212(4) Uani 1 1 d . . . . .
H6 H 1.422248 0.096047 0.410726 0.025 Uiso 1 1 calc R U . . .
C7 C 1.2696(2) 0.13299(9) 0.47786(17) 0.0188(4) Uani 1 1 d . . . . .
H7 H 1.315070 0.145826 0.541986 0.023 Uiso 1 1 calc R U . . .
C8 C 1.13912(19) 0.14376(7) 0.46068(16) 0.0136(4) Uani 1 1 d . . . . .
C9 C 1.05272(18) 0.17236(8) 0.53190(15) 0.0137(4) Uani 1 1 d . . . . .
C10 C 1.0924(2) 0.04543(9) 0.10981(17) 0.0215(4) Uani 1 1 d . . . . .
H10A H 1.183789 0.036855 0.123391 0.032 Uiso 1 1 calc R U . . .
H10B H 1.043164 0.010709 0.104761 0.032 Uiso 1 1 calc R U . . .
H10C H 1.080071 0.066094 0.041436 0.032 Uiso 1 1 calc R U . . .
C11 C 1.09934(19) 0.19178(9) 0.64222(15) 0.0185(4) Uani 1 1 d . . . . .
H11A H 1.107109 0.232425 0.642131 0.028 Uiso 1 1 calc R U . . .
H11B H 1.183382 0.175159 0.661362 0.028 Uiso 1 1 calc R U . . .
H11C H 1.038128 0.180498 0.695604 0.028 Uiso 1 1 calc R U . . .
C12 C 0.83696(17) 0.08503(8) 0.11973(15) 0.0129(4) Uani 1 1 d . . . . .
C13 C 0.75389(18) 0.03995(9) 0.13275(16) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.66899(19) 0.02621(9) 0.04509(17) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.612562 -0.004544 0.051041 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6659(2) 0.05668(10) -0.05009(17) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.608844 0.046273 -0.109424 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7455(2) 0.10232(10) -0.05947(16) 0.0213(4) Uani 1 1 d . . . . .
H16 H 0.740444 0.123607 -0.124565 0.026 Uiso 1 1 calc R U . . .
C17 C 0.83348(19) 0.11766(9) 0.02530(15) 0.0158(4) Uani 1 1 d . . . . .
C18 C 0.7534(2) 0.00732(10) 0.23825(17) 0.0228(4) Uani 1 1 d . . . . .
H18 H 0.822892 0.022801 0.288700 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6264(3) 0.01502(13) 0.2919(2) 0.0387(6) Uani 1 1 d . . . . .
H19A H 0.611306 0.054766 0.303802 0.058 Uiso 1 1 calc R U . . .
H19B H 0.629780 -0.004496 0.361881 0.058 Uiso 1 1 calc R U . . .
H19C H 0.556329 -0.000246 0.244597 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7826(4) -0.05383(13) 0.2210(3) 0.0529(8) Uani 1 1 d . . . . .
H20A H 0.714731 -0.070391 0.173128 0.079 Uiso 1 1 calc R U . . .
H20B H 0.786658 -0.073119 0.291210 0.079 Uiso 1 1 calc R U . . .
H20C H 0.865236 -0.057467 0.187536 0.079 Uiso 1 1 calc R U . . .
C21 C 0.9176(2) 0.16864(9) 0.01658(16) 0.0197(4) Uani 1 1 d . . . . .
H21 H 0.992820 0.164066 0.069819 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8444(3) 0.22021(10) 0.0495(2) 0.0359(6) Uani 1 1 d . . . . .
H22A H 0.771218 0.226408 -0.002434 0.054 Uiso 1 1 calc R U . . .
H22B H 0.901552 0.252596 0.049860 0.054 Uiso 1 1 calc R U . . .
H22C H 0.813343 0.214828 0.122436 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9698(3) 0.17622(11) -0.0957(2) 0.0322(5) Uani 1 1 d . . . . .
H23A H 1.014554 0.142258 -0.116191 0.048 Uiso 1 1 calc R U . . .
H23B H 1.029843 0.207620 -0.094074 0.048 Uiso 1 1 calc R U . . .
H23C H 0.898557 0.183642 -0.148983 0.048 Uiso 1 1 calc R U . . .
C24 C 0.83849(18) 0.19951(8) 0.56061(14) 0.0141(4) Uani 1 1 d . . . . .
C25 C 0.75457(19) 0.16239(9) 0.60874(15) 0.0167(4) Uani 1 1 d . . . . .
C26 C 0.6634(2) 0.18498(10) 0.67491(16) 0.0222(4) Uani 1 1 d . . . . .
H26 H 0.605381 0.160921 0.708761 0.027 Uiso 1 1 calc R U . . .
C27 C 0.6560(2) 0.24192(11) 0.69212(18) 0.0274(5) Uani 1 1 d . . . . .
H27 H 0.595455 0.256427 0.739539 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7367(2) 0.27754(10) 0.64023(18) 0.0239(4) Uani 1 1 d . . . . .
H28 H 0.729292 0.316527 0.651114 0.029 Uiso 1 1 calc R U . . .
C29 C 0.82911(19) 0.25753(9) 0.57212(16) 0.0172(4) Uani 1 1 d . . . . .
C30 C 0.7607(2) 0.10021(9) 0.58610(16) 0.0197(4) Uani 1 1 d . . . . .
H30 H 0.777117 0.095875 0.507347 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6350(2) 0.07008(11) 0.6047(2) 0.0314(5) Uani 1 1 d . . . . .
H31A H 0.621199 0.069060 0.682697 0.047 Uiso 1 1 calc R U . . .
H31B H 0.639359 0.031978 0.576735 0.047 Uiso 1 1 calc R U . . .
H31C H 0.563705 0.089854 0.566532 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8713(2) 0.07099(10) 0.6508(2) 0.0275(5) Uani 1 1 d . . . . .
H32A H 0.952998 0.088126 0.633588 0.041 Uiso 1 1 calc R U . . .
H32B H 0.872245 0.031462 0.631205 0.041 Uiso 1 1 calc R U . . .
H32C H 0.859296 0.074729 0.728755 0.041 Uiso 1 1 calc R U . . .
C33 C 0.9106(2) 0.29702(9) 0.50844(18) 0.0218(4) Uani 1 1 d . . . . .
H33 H 0.999808 0.281625 0.510442 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8611(3) 0.29967(10) 0.38932(19) 0.0315(5) Uani 1 1 d . . . . .
H34A H 0.859434 0.262096 0.358312 0.047 Uiso 1 1 calc R U . . .
H34B H 0.918045 0.323335 0.348621 0.047 Uiso 1 1 calc R U . . .
H34C H 0.774184 0.315274 0.384702 0.047 Uiso 1 1 calc R U . . .
C35 C 0.9184(3) 0.35566(10) 0.5555(2) 0.0378(6) Uani 1 1 d . . . . .
H35A H 0.833662 0.373272 0.547684 0.057 Uiso 1 1 calc R U . . .
H35B H 0.980152 0.377623 0.516284 0.057 Uiso 1 1 calc R U . . .
H35C H 0.946488 0.353809 0.632633 0.057 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
Rh1 N3 1.9262(16) . ?
Rh1 C1 2.025(2) . ?
Rh1 N1 2.0297(16) . ?
Rh1 N2 2.0378(16) . ?
N1 C3 1.312(3) . ?
N1 C12 1.441(2) . ?
N2 C9 1.313(3) . ?
N2 C24 1.437(2) . ?
N3 C4 1.361(2) . ?
N3 C8 1.366(2) . ?
C1 C2 1.188(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.460(3) . ?
C3 C10 1.494(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.464(3) . ?
C9 C11 1.492(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.402(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.518(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 H16 0.9500 . ?
C17 C21 1.514(3) . ?
C18 C20 1.518(4) . ?
C18 C19 1.525(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(3) . ?
C21 C23 1.525(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.404(3) . ?
C24 C29 1.405(3) . ?
C25 C26 1.396(3) . ?
C25 C30 1.522(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C33 1.521(3) . ?
C30 C31 1.526(3) . ?
C30 C32 1.535(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.524(3) . ?
C33 C34 1.530(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N3 Rh1 C1 177.18(7) . . ?
N3 Rh1 N1 78.78(6) . . ?
C1 Rh1 N1 103.08(7) . . ?
N3 Rh1 N2 78.73(7) . . ?
C1 Rh1 N2 99.49(7) . . ?
N1 Rh1 N2 157.38(6) . . ?
C3 N1 C12 118.09(16) . . ?
C3 N1 Rh1 115.54(13) . . ?
C12 N1 Rh1 126.36(12) . . ?
C9 N2 C24 119.22(16) . . ?
C9 N2 Rh1 115.60(13) . . ?
C24 N2 Rh1 125.00(12) . . ?
C4 N3 C8 121.38(16) . . ?
C4 N3 Rh1 119.30(13) . . ?
C8 N3 Rh1 119.31(13) . . ?
C2 C1 Rh1 174.43(19) . . ?
C1 C2 H2 180.0 . . ?
N1 C3 C4 115.02(16) . . ?
N1 C3 C10 124.54(17) . . ?
C4 C3 C10 120.43(17) . . ?
N3 C4 C5 120.36(17) . . ?
N3 C4 C3 111.32(16) . . ?
C5 C4 C3 128.32(18) . . ?
C6 C5 C4 118.77(18) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.44(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.26(19) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N3 C8 C7 119.78(18) . . ?
N3 C8 C9 111.40(17) . . ?
C7 C8 C9 128.79(18) . . ?
N2 C9 C8 114.87(17) . . ?
N2 C9 C11 124.19(17) . . ?
C8 C9 C11 120.83(17) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 122.66(17) . . ?
C17 C12 N1 118.83(17) . . ?
C13 C12 N1 118.51(17) . . ?
C14 C13 C12 117.60(18) . . ?
C14 C13 C18 120.47(18) . . ?
C12 C13 C18 121.92(17) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.35(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 121.15(19) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 117.21(19) . . ?
C16 C17 C21 121.21(18) . . ?
C12 C17 C21 121.55(17) . . ?
C20 C18 C13 111.7(2) . . ?
C20 C18 C19 111.4(2) . . ?
C13 C18 C19 110.69(19) . . ?
C20 C18 H18 107.6 . . ?
C13 C18 H18 107.6 . . ?
C19 C18 H18 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C22 109.77(18) . . ?
C17 C21 C23 113.49(18) . . ?
C22 C21 C23 110.8(2) . . ?
C17 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 122.62(18) . . ?
C25 C24 N2 117.41(17) . . ?
C29 C24 N2 119.91(17) . . ?
C26 C25 C24 117.41(19) . . ?
C26 C25 C30 121.71(19) . . ?
C24 C25 C30 120.85(18) . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C24 117.13(19) . . ?
C28 C29 C33 121.27(19) . . ?
C24 C29 C33 121.52(18) . . ?
C25 C30 C31 113.14(19) . . ?
C25 C30 C32 113.08(17) . . ?
C31 C30 C32 109.42(18) . . ?
C25 C30 H30 106.9 . . ?
C31 C30 H30 106.9 . . ?
C32 C30 H30 106.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C35 113.6(2) . . ?
C29 C33 C34 110.63(18) . . ?
C35 C33 C34 109.5(2) . . ?
C29 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_ESY425B
_database_code_depnum_ccdc_archive 'CCDC 2242904'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {[(NDipp)2(CMe)2(C5H3N)]Co(CNtBu)2}[BArF4]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C32 H12 B F24, C43 H61 Co N5'
_chemical_formula_sum            'C75 H73 B Co F24 N5'
_chemical_formula_weight         1570.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9433(2)
_cell_length_b                   15.1992(3)
_cell_length_c                   20.7647(3)
_cell_angle_alpha                76.385(2)
_cell_angle_beta                 79.845(2)
_cell_angle_gamma                87.162(2)
_cell_volume                     3907.87(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17127
_cell_measurement_theta_min      3.2360
_cell_measurement_theta_max      76.0720

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.613
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            44787
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         76.212
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16152
_reflns_number_gt                14025
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0818P)²+0.9833P] 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         16152
_refine_ls_number_parameters     1039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Co1 Co 0.56346(2) 0.74563(2) 0.22911(2) 0.02827(9) Uani 1 1 d . . . . .
N1 N 0.55941(13) 0.83044(11) 0.14409(8) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.50599(13) 0.67427(11) 0.31704(8) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.46968(12) 0.82715(10) 0.25791(8) 0.0287(3) Uani 1 1 d . . . . .
N4 N 0.67910(19) 0.59349(14) 0.17549(11) 0.0504(5) Uani 1 1 d . . . . .
N5 N 0.71743(16) 0.85355(16) 0.27203(11) 0.0487(5) Uani 1 1 d . . . . .
C1 C 0.63275(17) 0.65078(14) 0.19520(10) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.7423(3) 0.52229(19) 0.15024(16) 0.0650(8) Uani 1 1 d . . . . .
C3 C 0.8401(3) 0.5661(3) 0.1067(2) 0.0904(13) Uani 1 1 d . . . . .
H3A H 0.884541 0.520316 0.088765 0.136 Uiso 1 1 calc R U . . .
H3B H 0.820911 0.613022 0.069341 0.136 Uiso 1 1 calc R U . . .
H3C H 0.878607 0.593605 0.133458 0.136 Uiso 1 1 calc R U . . .
C4 C 0.6779(4) 0.4879(3) 0.1051(3) 0.0951(13) Uani 1 1 d . . . . .
H4A H 0.717334 0.439890 0.086983 0.143 Uiso 1 1 calc R U . . .
H4B H 0.610815 0.464054 0.131829 0.143 Uiso 1 1 calc R U . . .
H4C H 0.664888 0.538095 0.068015 0.143 Uiso 1 1 calc R U . . .
C5 C 0.7590(6) 0.4497(3) 0.2092(2) 0.125(2) Uani 1 1 d . . . . .
H5A H 0.801236 0.400846 0.193793 0.187 Uiso 1 1 calc R U . . .
H5B H 0.795926 0.474331 0.238275 0.187 Uiso 1 1 calc R U . . .
H5C H 0.691031 0.425756 0.234378 0.187 Uiso 1 1 calc R U . . .
C6 C 0.67548(16) 0.80218(15) 0.25339(10) 0.0372(4) Uani 1 1 d . . . . .
C7 C 0.7509(3) 0.9263(3) 0.29892(19) 0.0703(9) Uani 1 1 d . . . . .
C8 C 0.8208(11) 0.9836(7) 0.2478(3) 0.289(9) Uani 1 1 d . . . . .
H8A H 0.843516 1.032460 0.265442 0.434 Uiso 1 1 calc R U . . .
H8B H 0.882076 0.948443 0.232889 0.434 Uiso 1 1 calc R U . . .
H8C H 0.784997 1.009550 0.209676 0.434 Uiso 1 1 calc R U . . .
C9 C 0.8066(6) 0.8836(5) 0.3563(3) 0.139(3) Uani 1 1 d . . . . .
H9A H 0.758159 0.844037 0.391575 0.208 Uiso 1 1 calc R U . . .
H9B H 0.866635 0.847946 0.340262 0.208 Uiso 1 1 calc R U . . .
H9C H 0.831464 0.931080 0.374499 0.208 Uiso 1 1 calc R U . . .
C10 C 0.6535(6) 0.9676(6) 0.3287(7) 0.265(7) Uani 1 1 d . . . . .
H10A H 0.612371 0.921115 0.363169 0.397 Uiso 1 1 calc R U . . .
H10B H 0.671676 1.015398 0.349122 0.397 Uiso 1 1 calc R U . . .
H10C H 0.612116 0.993609 0.293434 0.397 Uiso 1 1 calc R U . . .
C11 C 0.51194(16) 0.90818(13) 0.14810(10) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.46010(15) 0.90917(13) 0.21540(10) 0.0311(4) Uani 1 1 d . . . . .
C13 C 0.40564(16) 0.97888(13) 0.23982(11) 0.0361(4) Uani 1 1 d . . . . .
H13 H 0.397024 1.035896 0.210361 0.043 Uiso 1 1 calc R U . . .
C14 C 0.36375(16) 0.96421(14) 0.30809(11) 0.0381(4) Uani 1 1 d . . . . .
H14 H 0.327909 1.011932 0.325477 0.046 Uiso 1 1 calc R U . . .
C15 C 0.37427(16) 0.87978(15) 0.35091(10) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.345227 0.869350 0.397356 0.044 Uiso 1 1 calc R U . . .
C16 C 0.42773(15) 0.81131(13) 0.32472(9) 0.0316(4) Uani 1 1 d . . . . .
C17 C 0.44902(16) 0.71924(14) 0.35777(10) 0.0342(4) Uani 1 1 d . . . . .
C18 C 0.5110(2) 0.98823(15) 0.09040(11) 0.0463(5) Uani 1 1 d . . . . .
H18A H 0.470567 1.037629 0.106145 0.069 Uiso 1 1 calc R U . . .
H18B H 0.583111 1.008044 0.071437 0.069 Uiso 1 1 calc R U . . .
H18C H 0.478531 0.971500 0.055783 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4093(2) 0.68175(17) 0.43103(11) 0.0489(5) Uani 1 1 d . . . . .
H19A H 0.368928 0.728559 0.450175 0.073 Uiso 1 1 calc R U . . .
H19B H 0.364181 0.629743 0.436321 0.073 Uiso 1 1 calc R U . . .
H19C H 0.468879 0.662450 0.454488 0.073 Uiso 1 1 calc R U . . .
C20 C 0.60924(17) 0.81532(13) 0.07967(10) 0.0348(4) Uani 1 1 d . . . . .
C21 C 0.71282(18) 0.84225(15) 0.05314(11) 0.0401(4) Uani 1 1 d . . . . .
C22 C 0.7587(2) 0.82181(19) -0.00785(12) 0.0512(5) Uani 1 1 d . . . . .
H22 H 0.829149 0.839190 -0.026662 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7036(3) 0.7769(2) -0.04105(12) 0.0581(7) Uani 1 1 d . . . . .
H23 H 0.736251 0.763329 -0.082323 0.070 Uiso 1 1 calc R U . . .
C24 C 0.6008(3) 0.75144(19) -0.01457(12) 0.0546(6) Uani 1 1 d . . . . .
H24 H 0.563453 0.720715 -0.038079 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5509(2) 0.77023(15) 0.04628(11) 0.0431(5) Uani 1 1 d . . . . .
C26 C 0.77803(18) 0.88876(18) 0.08879(12) 0.0469(5) Uani 1 1 d . . . . .
H26 H 0.730703 0.904491 0.128112 0.056 Uiso 1 1 calc R U . . .
C27 C 0.8635(2) 0.8244(2) 0.11570(16) 0.0637(7) Uani 1 1 d . . . . .
H27A H 0.905118 0.855397 0.138664 0.096 Uiso 1 1 calc R U . . .
H27B H 0.830768 0.770844 0.147453 0.096 Uiso 1 1 calc R U . . .
H27C H 0.909260 0.805907 0.078213 0.096 Uiso 1 1 calc R U . . .
C28 C 0.8260(3) 0.9770(2) 0.04314(17) 0.0710(8) Uani 1 1 d . . . . .
H28A H 0.867601 1.005080 0.067914 0.107 Uiso 1 1 calc R U . . .
H28B H 0.871379 0.963555 0.003500 0.107 Uiso 1 1 calc R U . . .
H28C H 0.769756 1.018570 0.028875 0.107 Uiso 1 1 calc R U . . .
C29 C 0.4376(2) 0.74285(18) 0.07391(12) 0.0514(6) Uani 1 1 d . . . . .
H29 H 0.420430 0.754001 0.120205 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4211(3) 0.6429(3) 0.0799(3) 0.0958(14) Uani 1 1 d . . . . .
H30A H 0.470024 0.607142 0.106981 0.144 Uiso 1 1 calc R U . . .
H30B H 0.348852 0.626769 0.101599 0.144 Uiso 1 1 calc R U . . .
H30C H 0.433861 0.630351 0.034978 0.144 Uiso 1 1 calc R U . . .
C31 C 0.3632(3) 0.8000(3) 0.03234(17) 0.0702(8) Uani 1 1 d . . . . .
H31A H 0.375066 0.864212 0.029103 0.105 Uiso 1 1 calc R U . . .
H31B H 0.375604 0.788259 -0.012827 0.105 Uiso 1 1 calc R U . . .
H31C H 0.290595 0.784676 0.053794 0.105 Uiso 1 1 calc R U . . .
C32 C 0.52791(19) 0.57942(14) 0.34113(10) 0.0405(5) Uani 1 1 d . . . . .
C33 C 0.6113(2) 0.55298(18) 0.37615(12) 0.0531(6) Uani 1 1 d . . . . .
C34 C 0.6300(3) 0.4600(2) 0.39689(15) 0.0765(11) Uani 1 1 d . . . . .
H34 H 0.686869 0.440061 0.420202 0.092 Uiso 1 1 calc R U . . .
C35 C 0.5692(4) 0.3973(2) 0.38465(17) 0.0883(14) Uani 1 1 d . . . . .
H35 H 0.582872 0.334602 0.400102 0.106 Uiso 1 1 calc R U . . .
C36 C 0.4876(4) 0.42522(18) 0.34970(16) 0.0757(10) Uani 1 1 d . . . . .
H36 H 0.445912 0.380999 0.340989 0.091 Uiso 1 1 calc R U . . .
C37 C 0.4647(2) 0.51659(16) 0.32689(12) 0.0517(6) Uani 1 1 d . . . . .
C38 C 0.6817(2) 0.6195(2) 0.39087(14) 0.0608(7) Uani 1 1 d . . . . .
H38 H 0.650364 0.681338 0.378216 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7910(3) 0.6197(3) 0.3474(2) 0.0842(11) Uani 1 1 d . . . . .
H39A H 0.835953 0.663016 0.357387 0.126 Uiso 1 1 calc R U . . .
H39B H 0.822263 0.558947 0.357392 0.126 Uiso 1 1 calc R U . . .
H39C H 0.784473 0.637061 0.299757 0.126 Uiso 1 1 calc R U . . .
C40 C 0.6905(3) 0.6004(3) 0.46592(18) 0.0851(12) Uani 1 1 d . . . . .
H40A H 0.736746 0.645088 0.473055 0.128 Uiso 1 1 calc R U . . .
H40B H 0.620670 0.604518 0.492555 0.128 Uiso 1 1 calc R U . . .
H40C H 0.719542 0.539522 0.479903 0.128 Uiso 1 1 calc R U . . .
C41 C 0.3742(3) 0.54608(19) 0.28914(15) 0.0605(7) Uani 1 1 d . . . . .
H41 H 0.393093 0.605800 0.257494 0.073 Uiso 1 1 calc R U . . .
C42 C 0.3545(5) 0.4805(3) 0.2471(2) 0.0978(14) Uani 1 1 d . . . . .
H42A H 0.295446 0.502654 0.223768 0.147 Uiso 1 1 calc R U . . .
H42B H 0.417521 0.476277 0.213907 0.147 Uiso 1 1 calc R U . . .
H42C H 0.338049 0.420585 0.276509 0.147 Uiso 1 1 calc R U . . .
C43 C 0.2739(3) 0.5604(4) 0.3371(3) 0.1047(16) Uani 1 1 d . . . . .
H43A H 0.216722 0.579390 0.311423 0.157 Uiso 1 1 calc R U . . .
H43B H 0.255138 0.503632 0.370263 0.157 Uiso 1 1 calc R U . . .
H43C H 0.285695 0.607317 0.360187 0.157 Uiso 1 1 calc R U . . .
B1 B 0.12256(16) 0.18822(15) 0.27802(10) 0.0306(4) Uani 1 1 d . . . . .
C101 C 0.24201(15) 0.19959(13) 0.29129(10) 0.0308(4) Uani 1 1 d . . . . .
C102 C 0.32922(15) 0.21820(13) 0.24005(10) 0.0327(4) Uani 1 1 d . . . . .
H102 H 0.318723 0.232752 0.194592 0.039 Uiso 1 1 calc R U . . .
C103 C 0.43123(15) 0.21608(14) 0.25360(11) 0.0357(4) Uani 1 1 d . . . . .
C104 C 0.45017(16) 0.19452(14) 0.31912(11) 0.0376(4) Uani 1 1 d . . . . .
H104 H 0.519642 0.192931 0.328362 0.045 Uiso 1 1 calc R U . . .
C105 C 0.36492(16) 0.17532(14) 0.37088(11) 0.0361(4) Uani 1 1 d . . . . .
C106 C 0.26321(15) 0.17869(13) 0.35719(10) 0.0332(4) Uani 1 1 d . . . . .
H106 H 0.206233 0.166425 0.393668 0.040 Uiso 1 1 calc R U . . .
C107 C 0.52099(18) 0.23629(17) 0.19627(12) 0.0443(5) Uani 1 1 d . . . . .
C108 C 0.3830(2) 0.1486(2) 0.44224(12) 0.0501(6) Uani 1 1 d . . . . .
C109 C 0.11358(14) 0.07891(13) 0.28433(10) 0.0319(4) Uani 1 1 d . . . . .
C110 C 0.14301(15) 0.03945(14) 0.22916(10) 0.0344(4) Uani 1 1 d . . . . .
H110 H 0.162454 0.077700 0.185720 0.041 Uiso 1 1 calc R U . . .
C111 C 0.14473(17) -0.05391(15) 0.23587(12) 0.0411(4) Uani 1 1 d . . . . .
C112 C 0.11819(19) -0.11212(15) 0.29836(13) 0.0450(5) Uani 1 1 d . . . . .
H112 H 0.118932 -0.175841 0.303067 0.054 Uiso 1 1 calc R U . . .
C113 C 0.09059(18) -0.07488(16) 0.35371(12) 0.0427(5) Uani 1 1 d . . . . .
C114 C 0.08767(16) 0.01845(15) 0.34689(10) 0.0370(4) Uani 1 1 d . . . . .
H114 H 0.067461 0.041864 0.385891 0.044 Uiso 1 1 calc R U . . .
C115 C 0.1747(2) -0.09203(18) 0.17463(15) 0.0549(6) Uani 1 1 d . . . . .
C116 C 0.0673(3) -0.1354(2) 0.42278(15) 0.0596(7) Uani 1 1 d . . . . .
C117 C 0.09795(14) 0.24839(13) 0.20577(9) 0.0312(4) Uani 1 1 d . . . . .
C118 C 0.13744(15) 0.33529(14) 0.17779(10) 0.0335(4) Uani 1 1 d . . . . .
H118 H 0.186147 0.358256 0.198892 0.040 Uiso 1 1 calc R U . . .
C119 C 0.10755(16) 0.38962(14) 0.11966(10) 0.0359(4) Uani 1 1 d . . . . .
C120 C 0.03658(17) 0.35925(15) 0.08715(11) 0.0380(4) Uani 1 1 d . . . . .
H120 H 0.017171 0.395793 0.047199 0.046 Uiso 1 1 calc R U . . .
C121 C -0.00535(17) 0.27324(15) 0.11509(11) 0.0377(4) Uani 1 1 d . . . . .
C122 C 0.02444(15) 0.21972(14) 0.17294(10) 0.0345(4) Uani 1 1 d . . . . .
H122 H -0.006006 0.161598 0.190968 0.041 Uiso 1 1 calc R U . . .
C123 C 0.1549(2) 0.48133(17) 0.09234(13) 0.0487(5) Uani 1 1 d . . . . .
C124 C -0.0844(2) 0.23860(18) 0.08225(13) 0.0489(5) Uani 1 1 d . . . . .
C125 C 0.03410(15) 0.22349(14) 0.33291(9) 0.0330(4) Uani 1 1 d . . . . .
C126 C 0.05046(16) 0.29613(14) 0.36072(11) 0.0360(4) Uani 1 1 d . . . . .
H126 H 0.117640 0.323505 0.349923 0.043 Uiso 1 1 calc R U . . .
C127 C -0.02869(17) 0.32954(14) 0.40375(11) 0.0369(4) Uani 1 1 d . . . . .
C128 C -0.12779(16) 0.29200(15) 0.42069(10) 0.0362(4) Uani 1 1 d . . . . .
H128 H -0.181829 0.314732 0.449940 0.043 Uiso 1 1 calc R U . . .
C129 C -0.14578(15) 0.21999(15) 0.39357(10) 0.0355(4) Uani 1 1 d . . . . .
C130 C -0.06673(15) 0.18715(14) 0.35066(10) 0.0340(4) Uani 1 1 d . . . . .
H130 H -0.081781 0.138136 0.332712 0.041 Uiso 1 1 calc R U . . .
C131 C -0.00444(19) 0.40625(17) 0.43278(14) 0.0493(5) Uani 1 1 d . . . . .
C132 C -0.24949(17) 0.17422(19) 0.41126(13) 0.0463(5) Uani 1 1 d . . . . .
F1 F 0.61064(13) 0.24942(19) 0.21432(10) 0.0843(7) Uani 1 1 d . . . . .
F2 F 0.53635(17) 0.17199(14) 0.16181(11) 0.0826(6) Uani 1 1 d . . . . .
F3 F 0.50420(14) 0.31087(13) 0.14955(9) 0.0691(5) Uani 1 1 d . . . . .
F4 F 0.3620(13) 0.2162(4) 0.4719(3) 0.132(8) Uani 0.497(19) 1 d . . P A 1
F5 F 0.4798(4) 0.1281(10) 0.4472(3) 0.119(6) Uani 0.497(19) 1 d . . P A 1
F6 F 0.3285(7) 0.0827(5) 0.4775(3) 0.090(5) Uani 0.497(19) 1 d . . P A 1
F4A F 0.4473(7) 0.1983(7) 0.4567(3) 0.099(4) Uani 0.503(19) 1 d . . P A 2
F5A F 0.4247(11) 0.0666(5) 0.4565(3) 0.135(7) Uani 0.503(19) 1 d . . P A 2
F6A F 0.2984(4) 0.1471(10) 0.4872(2) 0.111(6) Uani 0.503(19) 1 d . . P A 2
F7 F 0.24651(17) -0.04298(15) 0.12788(10) 0.0766(5) Uani 1 1 d . . . . .
F8 F 0.2232(3) -0.17180(17) 0.18810(14) 0.1320(14) Uani 1 1 d . . . . .
F9 F 0.09745(19) -0.0970(3) 0.14480(17) 0.1509(18) Uani 1 1 d . . . . .
F10 F 0.1375(6) -0.1204(6) 0.4591(2) 0.091(2) Uani 0.602(13) 1 d . . P B 1
F11 F 0.0681(13) -0.2183(3) 0.4253(3) 0.142(5) Uani 0.602(13) 1 d . . P B 1
F12 F -0.0186(4) -0.1145(6) 0.4583(3) 0.100(3) Uani 0.602(13) 1 d . . P B 1
F10A F 0.030(3) -0.1009(6) 0.4704(5) 0.205(12) Uani 0.398(13) 1 d . . P B 2
F11A F 0.1469(7) -0.1855(16) 0.4377(8) 0.163(9) Uani 0.398(13) 1 d . . P B 2
F12A F -0.0010(14) -0.1979(13) 0.4258(7) 0.168(8) Uani 0.398(13) 1 d . . P B 2
F13 F 0.25873(15) 0.47675(13) 0.07366(12) 0.0775(5) Uani 1 1 d . . . . .
F14 F 0.1405(2) 0.53166(12) 0.13747(10) 0.0811(6) Uani 1 1 d . . . . .
F15 F 0.11718(17) 0.52831(12) 0.03897(10) 0.0724(5) Uani 1 1 d . . . . .
F16 F -0.0684(6) 0.2755(4) 0.0155(2) 0.085(2) Uani 0.536(10) 1 d . . P C 1
F17 F -0.1747(3) 0.2555(10) 0.1047(6) 0.144(5) Uani 0.536(10) 1 d . . P C 1
F18 F -0.0678(7) 0.1552(3) 0.0824(4) 0.109(4) Uani 0.536(10) 1 d . . P C 1
F16A F -0.1480(9) 0.2992(3) 0.0566(7) 0.121(5) Uani 0.464(10) 1 d . . P C 2
F17A F -0.1544(6) 0.1799(6) 0.1270(3) 0.091(3) Uani 0.464(10) 1 d . . P C 2
F18A F -0.0485(4) 0.1924(11) 0.0416(6) 0.146(6) Uani 0.464(10) 1 d . . P C 2
F19 F 0.01759(18) 0.48229(12) 0.38500(12) 0.0794(6) Uani 1 1 d . . . . .
F20 F 0.07862(16) 0.38928(14) 0.46293(12) 0.0797(6) Uani 1 1 d . . . . .
F21 F -0.08384(15) 0.42747(14) 0.47635(12) 0.0785(6) Uani 1 1 d . . . . .
F22 F -0.24092(13) 0.08427(12) 0.43048(11) 0.0681(5) Uani 1 1 d . . . . .
F23 F -0.31444(11) 0.20100(12) 0.46073(8) 0.0564(4) Uani 1 1 d . . . . .
F24 F -0.30057(12) 0.18980(16) 0.35852(9) 0.0697(5) Uani 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
Co1 N3 1.8194(16) . ?
Co1 C1 1.872(2) . ?
Co1 C6 1.918(2) . ?
Co1 N2 1.9319(16) . ?
Co1 N1 1.9329(16) . ?
N1 C11 1.318(3) . ?
N1 C20 1.444(3) . ?
N2 C17 1.315(3) . ?
N2 C32 1.442(3) . ?
N3 C12 1.362(2) . ?
N3 C16 1.367(3) . ?
N4 C1 1.147(3) . ?
N4 C2 1.464(3) . ?
N5 C6 1.146(3) . ?
N5 C7 1.465(3) . ?
C2 C5 1.482(5) . ?
C2 C3 1.504(5) . ?
C2 C4 1.546(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.417(8) . ?
C7 C10 1.482(8) . ?
C7 C9 1.501(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.443(3) . ?
C11 C18 1.494(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.443(3) . ?
C17 C19 1.500(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.399(3) . ?
C20 C25 1.407(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.512(3) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(3) . ?
C24 H24 0.9500 . ?
C25 C29 1.518(4) . ?
C26 C27 1.531(4) . ?
C26 C28 1.536(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.511(4) . ?
C29 C30 1.517(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.397(4) . ?
C32 C37 1.402(4) . ?
C33 C34 1.399(4) . ?
C33 C38 1.511(5) . ?
C34 C35 1.360(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C41 1.515(5) . ?
C38 C39 1.538(5) . ?
C38 C40 1.540(4) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.528(4) . ?
C41 C43 1.530(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
B1 C125 1.632(3) . ?
B1 C117 1.638(3) . ?
B1 C101 1.642(3) . ?
B1 C109 1.644(3) . ?
C101 C102 1.397(3) . ?
C101 C106 1.403(3) . ?
C102 C103 1.395(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(3) . ?
C103 C107 1.496(3) . ?
C104 C105 1.387(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(3) . ?
C105 C108 1.498(3) . ?
C106 H106 0.9500 . ?
C107 F1 1.318(3) . ?
C107 F2 1.329(3) . ?
C107 F3 1.344(3) . ?
C108 F6 1.256(5) . ?
C108 F4A 1.270(6) . ?
C108 F5 1.292(6) . ?
C108 F6A 1.304(5) . ?
C108 F4 1.312(6) . ?
C108 F5A 1.321(6) . ?
C109 C114 1.400(3) . ?
C109 C110 1.402(3) . ?
C110 C111 1.392(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.385(3) . ?
C111 C115 1.501(3) . ?
C112 C113 1.382(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(3) . ?
C113 C116 1.499(3) . ?
C114 H114 0.9500 . ?
C115 F9 1.279(4) . ?
C115 F8 1.330(4) . ?
C115 F7 1.331(4) . ?
C116 F10A 1.239(10) . ?
C116 F11 1.249(5) . ?
C116 F11A 1.290(8) . ?
C116 F12 1.291(7) . ?
C116 F12A 1.313(10) . ?
C116 F10 1.338(5) . ?
C117 C118 1.394(3) . ?
C117 C122 1.403(3) . ?
C118 C119 1.397(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.386(3) . ?
C119 C123 1.493(3) . ?
C120 C121 1.394(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.388(3) . ?
C121 C124 1.502(3) . ?
C122 H122 0.9500 . ?
C123 F14 1.326(3) . ?
C123 F15 1.327(3) . ?
C123 F13 1.334(3) . ?
C124 F17 1.218(5) . ?
C124 F18A 1.237(6) . ?
C124 F18 1.275(5) . ?
C124 F16A 1.289(5) . ?
C124 F16 1.349(5) . ?
C124 F17A 1.369(5) . ?
C125 C130 1.396(3) . ?
C125 C126 1.401(3) . ?
C126 C127 1.395(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.383(3) . ?
C127 C131 1.502(3) . ?
C128 C129 1.390(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.388(3) . ?
C129 C132 1.490(3) . ?
C130 H130 0.9500 . ?
C131 F20 1.322(3) . ?
C131 F21 1.325(3) . ?
C131 F19 1.340(4) . ?
C132 F22 1.336(3) . ?
C132 F23 1.336(3) . ?
C132 F24 1.345(3) . ?

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
N3 Co1 C1 166.86(9) . . ?
N3 Co1 C6 90.70(8) . . ?
C1 Co1 C6 102.43(9) . . ?
N3 Co1 N2 80.48(7) . . ?
C1 Co1 N2 97.04(8) . . ?
C6 Co1 N2 98.67(8) . . ?
N3 Co1 N1 80.78(7) . . ?
C1 Co1 N1 97.75(8) . . ?
C6 Co1 N1 96.63(8) . . ?
N2 Co1 N1 155.87(7) . . ?
C11 N1 C20 120.19(16) . . ?
C11 N1 Co1 115.35(13) . . ?
C20 N1 Co1 124.35(13) . . ?
C17 N2 C32 119.68(16) . . ?
C17 N2 Co1 115.55(13) . . ?
C32 N2 Co1 124.61(13) . . ?
C12 N3 C16 121.71(16) . . ?
C12 N3 Co1 118.41(13) . . ?
C16 N3 Co1 118.55(13) . . ?
C1 N4 C2 177.6(3) . . ?
C6 N5 C7 169.1(3) . . ?
N4 C1 Co1 176.9(2) . . ?
N4 C2 C5 107.6(3) . . ?
N4 C2 C3 107.1(2) . . ?
C5 C2 C3 115.6(4) . . ?
N4 C2 C4 106.5(3) . . ?
C5 C2 C4 111.3(4) . . ?
C3 C2 C4 108.2(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 Co1 158.9(2) . . ?
C8 C7 N5 109.0(3) . . ?
C8 C7 C10 117.5(8) . . ?
N5 C7 C10 106.1(3) . . ?
C8 C7 C9 109.6(6) . . ?
N5 C7 C9 107.8(4) . . ?
C10 C7 C9 106.2(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 112.73(17) . . ?
N1 C11 C18 124.95(19) . . ?
C12 C11 C18 122.33(19) . . ?
N3 C12 C13 119.73(18) . . ?
N3 C12 C11 110.63(17) . . ?
C13 C12 C11 129.64(18) . . ?
C12 C13 C14 119.24(18) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.26(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.01(19) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C16 C15 120.03(18) . . ?
N3 C16 C17 110.16(16) . . ?
C15 C16 C17 129.81(18) . . ?
N2 C17 C16 112.81(17) . . ?
N2 C17 C19 125.20(19) . . ?
C16 C17 C19 121.99(18) . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 121.9(2) . . ?
C21 C20 N1 120.58(18) . . ?
C25 C20 N1 117.45(19) . . ?
C22 C21 C20 118.1(2) . . ?
C22 C21 C26 119.0(2) . . ?
C20 C21 C26 122.94(19) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 121.1(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 117.6(2) . . ?
C24 C25 C29 120.2(2) . . ?
C20 C25 C29 122.2(2) . . ?
C21 C26 C27 110.3(2) . . ?
C21 C26 C28 111.8(2) . . ?
C27 C26 C28 110.9(2) . . ?
C21 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 110.8(3) . . ?
C31 C29 C25 111.5(2) . . ?
C30 C29 C25 111.9(3) . . ?
C31 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C25 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 122.3(2) . . ?
C33 C32 N2 119.9(2) . . ?
C37 C32 N2 117.8(2) . . ?
C32 C33 C34 117.2(3) . . ?
C32 C33 C38 123.2(2) . . ?
C34 C33 C38 119.6(3) . . ?
C35 C34 C33 121.9(3) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 117.2(3) . . ?
C36 C37 C41 121.0(3) . . ?
C32 C37 C41 121.8(2) . . ?
C33 C38 C39 110.2(3) . . ?
C33 C38 C40 112.3(3) . . ?
C39 C38 C40 110.6(3) . . ?
C33 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 112.8(3) . . ?
C37 C41 C43 111.1(3) . . ?
C42 C41 C43 110.5(3) . . ?
C37 C41 H41 107.4 . . ?
C42 C41 H41 107.4 . . ?
C43 C41 H41 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C125 B1 C117 103.42(15) . . ?
C125 B1 C101 111.83(15) . . ?
C117 B1 C101 114.30(16) . . ?
C125 B1 C109 111.79(16) . . ?
C117 B1 C109 112.26(15) . . ?
C101 B1 C109 103.52(15) . . ?
C102 C101 C106 115.97(17) . . ?
C102 C101 B1 123.69(17) . . ?
C106 C101 B1 119.83(17) . . ?
C103 C102 C101 122.03(18) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C104 C103 C102 120.90(19) . . ?
C104 C103 C107 119.92(19) . . ?
C102 C103 C107 119.18(19) . . ?
C103 C104 C105 118.18(18) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C104 C105 C106 120.75(19) . . ?
C104 C105 C108 119.51(19) . . ?
C106 C105 C108 119.7(2) . . ?
C105 C106 C101 122.16(19) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
F1 C107 F2 107.9(2) . . ?
F1 C107 F3 105.9(2) . . ?
F2 C107 F3 103.3(2) . . ?
F1 C107 C103 113.8(2) . . ?
F2 C107 C103 112.57(19) . . ?
F3 C107 C103 112.6(2) . . ?
F6 C108 F5 107.1(6) . . ?
F4A C108 F6A 105.6(6) . . ?
F6 C108 F4 107.2(6) . . ?
F5 C108 F4 104.3(7) . . ?
F4A C108 F5A 103.7(6) . . ?
F6A C108 F5A 105.6(6) . . ?
F6 C108 C105 113.7(3) . . ?
F4A C108 C105 114.5(3) . . ?
F5 C108 C105 113.0(3) . . ?
F6A C108 C105 114.6(3) . . ?
F4 C108 C105 110.9(3) . . ?
F5A C108 C105 111.8(3) . . ?
C114 C109 C110 115.77(19) . . ?
C114 C109 B1 121.38(18) . . ?
C110 C109 B1 122.44(17) . . ?
C111 C110 C109 122.22(19) . . ?
C111 C110 H110 118.9 . . ?
C109 C110 H110 118.9 . . ?
C112 C111 C110 120.8(2) . . ?
C112 C111 C115 119.5(2) . . ?
C110 C111 C115 119.7(2) . . ?
C113 C112 C111 118.1(2) . . ?
C113 C112 H112 120.9 . . ?
C111 C112 H112 120.9 . . ?
C112 C113 C114 121.1(2) . . ?
C112 C113 C116 119.9(2) . . ?
C114 C113 C116 118.9(2) . . ?
C113 C114 C109 122.0(2) . . ?
C113 C114 H114 119.0 . . ?
C109 C114 H114 119.0 . . ?
F9 C115 F8 110.6(3) . . ?
F9 C115 F7 105.2(3) . . ?
F8 C115 F7 101.7(3) . . ?
F9 C115 C111 113.3(2) . . ?
F8 C115 C111 112.1(3) . . ?
F7 C115 C111 113.1(2) . . ?
F10A C116 F11A 109.5(11) . . ?
F11 C116 F12 109.1(6) . . ?
F10A C116 F12A 103.5(12) . . ?
F11A C116 F12A 100.2(10) . . ?
F11 C116 F10 107.6(6) . . ?
F12 C116 F10 100.5(5) . . ?
F10A C116 C113 118.4(5) . . ?
F11 C116 C113 115.7(4) . . ?
F11A C116 C113 111.8(4) . . ?
F12 C116 C113 113.6(3) . . ?
F12A C116 C113 111.6(6) . . ?
F10 C116 C113 109.1(3) . . ?
C118 C117 C122 115.93(18) . . ?
C118 C117 B1 122.44(17) . . ?
C122 C117 B1 121.12(17) . . ?
C117 C118 C119 122.00(18) . . ?
C117 C118 H118 119.0 . . ?
C119 C118 H118 119.0 . . ?
C120 C119 C118 121.2(2) . . ?
C120 C119 C123 120.25(19) . . ?
C118 C119 C123 118.59(19) . . ?
C119 C120 C121 117.70(19) . . ?
C119 C120 H120 121.2 . . ?
C121 C120 H120 121.2 . . ?
C122 C121 C120 120.85(19) . . ?
C122 C121 C124 119.8(2) . . ?
C120 C121 C124 119.4(2) . . ?
C121 C122 C117 122.33(19) . . ?
C121 C122 H122 118.8 . . ?
C117 C122 H122 118.8 . . ?
F14 C123 F15 106.9(2) . . ?
F14 C123 F13 105.3(2) . . ?
F15 C123 F13 106.5(2) . . ?
F14 C123 C119 112.4(2) . . ?
F15 C123 C119 113.2(2) . . ?
F13 C123 C119 111.9(2) . . ?
F17 C124 F18 113.6(7) . . ?
F18A C124 F16A 110.0(7) . . ?
F17 C124 F16 107.5(6) . . ?
F18 C124 F16 100.6(4) . . ?
F18A C124 F17A 101.4(6) . . ?
F16A C124 F17A 100.2(6) . . ?
F17 C124 C121 113.1(3) . . ?
F18A C124 C121 115.8(4) . . ?
F18 C124 C121 110.8(3) . . ?
F16A C124 C121 114.7(3) . . ?
F16 C124 C121 110.5(3) . . ?
F17A C124 C121 112.9(3) . . ?
C130 C125 C126 115.71(18) . . ?
C130 C125 B1 121.08(17) . . ?
C126 C125 B1 123.00(18) . . ?
C127 C126 C125 122.12(19) . . ?
C127 C126 H126 118.9 . . ?
C125 C126 H126 118.9 . . ?
C128 C127 C126 120.95(19) . . ?
C128 C127 C131 120.0(2) . . ?
C126 C127 C131 119.0(2) . . ?
C127 C128 C129 117.88(19) . . ?
C127 C128 H128 121.1 . . ?
C129 C128 H128 121.1 . . ?
C130 C129 C128 120.91(19) . . ?
C130 C129 C132 118.15(19) . . ?
C128 C129 C132 120.92(19) . . ?
C129 C130 C125 122.43(19) . . ?
C129 C130 H130 118.8 . . ?
C125 C130 H130 118.8 . . ?
F20 C131 F21 108.0(2) . . ?
F20 C131 F19 105.8(2) . . ?
F21 C131 F19 105.6(2) . . ?
F20 C131 C127 112.4(2) . . ?
F21 C131 C127 113.1(2) . . ?
F19 C131 C127 111.6(2) . . ?
F22 C132 F23 106.7(2) . . ?
F22 C132 F24 105.5(2) . . ?
F23 C132 F24 106.18(19) . . ?
F22 C132 C129 112.61(19) . . ?
F23 C132 C129 113.51(19) . . ?
F24 C132 C129 111.8(2) . . ?

_refine_diff_density_max         0.750
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_EC010
_database_code_depnum_ccdc_archive 'CCDC 2242901'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 Na(THF)[(NDipp)2(CMe)(CCH2)(C5H3N)]Co(CCH)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C39 H51 Co N3 Na O'
_chemical_formula_sum            'C39 H51 Co N3 Na O'
_chemical_formula_weight         659.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.78850(10)
_cell_length_b                   16.6101(2)
_cell_length_c                   18.5455(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.7630(10)
_cell_angle_gamma                90
_cell_volume                     3578.77(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34359
_cell_measurement_theta_min      4.6040
_cell_measurement_theta_max      76.3280

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.125
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            78701
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.596
_diffrn_reflns_theta_max         76.342
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7475
_reflns_number_gt                6882
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0456P)²+1.0611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7475
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Co1 Co 0.88588(2) 0.01653(2) 0.19915(2) 0.01961(7) Uani 1 1 d . . . . .
Na1 Na 1.13393(5) 0.18689(4) 0.23660(3) 0.03188(13) Uani 1 1 d . . . . .
N1 N 1.03097(10) -0.02410(7) 0.18938(6) 0.0222(2) Uani 1 1 d . . . . .
N2 N 0.72891(10) 0.02805(7) 0.20163(6) 0.0223(2) Uani 1 1 d . . . . .
N3 N 0.84083(10) -0.08701(7) 0.17314(6) 0.0216(2) Uani 1 1 d . . . . .
C1 C 0.91902(12) 0.12680(9) 0.21941(8) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.92004(13) 0.19920(10) 0.22780(10) 0.0340(3) Uani 1 1 d . . . . .
C3 C 1.03479(12) -0.10351(8) 0.16683(7) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.91976(12) -0.14005(8) 0.15623(7) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.88600(13) -0.21673(8) 0.13118(8) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.940578 -0.253999 0.118597 0.033 Uiso 1 1 calc R U . . .
C6 C 0.76962(13) -0.23778(8) 0.12491(8) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.745208 -0.289923 0.107829 0.035 Uiso 1 1 calc R U . . .
C7 C 0.68950(13) -0.18368(9) 0.14326(8) 0.0279(3) Uani 1 1 d . . . . .
H7 H 0.611052 -0.198751 0.139973 0.034 Uiso 1 1 calc R U . . .
C8 C 0.72667(12) -0.10596(8) 0.16687(7) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.66192(12) -0.03830(8) 0.18464(7) 0.0240(3) Uani 1 1 d . . . . .
C10 C 1.13131(13) -0.14449(9) 0.15447(9) 0.0315(3) Uani 1 1 d . . . . .
H10A H 1.203879 -0.118143 0.161384 0.038 Uiso 1 1 calc R U . . .
H10B H 1.125286 -0.199082 0.139024 0.038 Uiso 1 1 calc R U . . .
C11 C 0.53736(13) -0.04097(10) 0.18434(9) 0.0332(3) Uani 1 1 d . . . . .
H11A H 0.508307 -0.095036 0.170413 0.050 Uiso 1 1 calc R U . . .
H11B H 0.521877 -0.028048 0.233312 0.050 Uiso 1 1 calc R U . . .
H11C H 0.498764 -0.001624 0.149110 0.050 Uiso 1 1 calc R U . . .
C12 C 1.13813(11) 0.01708(8) 0.20267(8) 0.0224(3) Uani 1 1 d . . . . .
C13 C 1.17996(12) 0.05618(8) 0.14500(7) 0.0246(3) Uani 1 1 d . . . . .
C14 C 1.28177(12) 0.10060(9) 0.16071(8) 0.0289(3) Uani 1 1 d . . . . .
H14 H 1.309873 0.127679 0.122198 0.035 Uiso 1 1 calc R U . . .
C15 C 1.34284(12) 0.10597(9) 0.23164(9) 0.0315(3) Uani 1 1 d . . . . .
H15 H 1.411048 0.137377 0.241663 0.038 Uiso 1 1 calc R U . . .
C16 C 1.30300(12) 0.06493(9) 0.28764(8) 0.0301(3) Uani 1 1 d . . . . .
H16 H 1.345261 0.067923 0.335967 0.036 Uiso 1 1 calc R U . . .
C17 C 1.20226(12) 0.01942(8) 0.27435(8) 0.0261(3) Uani 1 1 d . . . . .
C18 C 1.11495(12) 0.05145(9) 0.06723(8) 0.0276(3) Uani 1 1 d . . . . .
H18 H 1.058290 0.006341 0.065072 0.033 Uiso 1 1 calc R U . . .
C19 C 1.19526(16) 0.03244(12) 0.01293(9) 0.0409(4) Uani 1 1 d . . . . .
H19A H 1.243090 0.079591 0.007559 0.061 Uiso 1 1 calc R U . . .
H19B H 1.149467 0.018690 -0.034647 0.061 Uiso 1 1 calc R U . . .
H19C H 1.244734 -0.013172 0.031031 0.061 Uiso 1 1 calc R U . . .
C20 C 1.04734(15) 0.12865(11) 0.04612(9) 0.0386(4) Uani 1 1 d . . . . .
H20A H 0.992939 0.137577 0.079841 0.058 Uiso 1 1 calc R U . . .
H20B H 1.004964 0.123748 -0.003928 0.058 Uiso 1 1 calc R U . . .
H20C H 1.100685 0.174237 0.048884 0.058 Uiso 1 1 calc R U . . .
C21 C 1.16237(14) -0.02698(9) 0.33580(8) 0.0329(3) Uani 1 1 d . . . . .
H21 H 1.096275 -0.061501 0.313285 0.040 Uiso 1 1 calc R U . . .
C22 C 1.2550(2) -0.08262(15) 0.37493(13) 0.0685(7) Uani 1 1 d . . . . .
H22A H 1.282460 -0.117850 0.339155 0.103 Uiso 1 1 calc R U . . .
H22B H 1.223001 -0.115451 0.410555 0.103 Uiso 1 1 calc R U . . .
H22C H 1.319286 -0.050495 0.400352 0.103 Uiso 1 1 calc R U . . .
C23 C 1.1186(2) 0.02878(12) 0.38929(11) 0.0546(5) Uani 1 1 d . . . . .
H23A H 1.181575 0.063254 0.412842 0.082 Uiso 1 1 calc R U . . .
H23B H 1.089152 -0.003107 0.426577 0.082 Uiso 1 1 calc R U . . .
H23C H 1.056565 0.062359 0.363134 0.082 Uiso 1 1 calc R U . . .
C24 C 0.67334(11) 0.10244(8) 0.21448(8) 0.0229(3) Uani 1 1 d . . . . .
C25 C 0.63063(12) 0.15192(8) 0.15438(8) 0.0256(3) Uani 1 1 d . . . . .
C26 C 0.58520(12) 0.22676(9) 0.16807(8) 0.0300(3) Uani 1 1 d . . . . .
H26 H 0.555055 0.260553 0.128052 0.036 Uiso 1 1 calc R U . . .
C27 C 0.58303(13) 0.25299(9) 0.23882(9) 0.0325(3) Uani 1 1 d . . . . .
H27 H 0.552625 0.304490 0.247085 0.039 Uiso 1 1 calc R U . . .
C28 C 0.62549(12) 0.20358(9) 0.29731(8) 0.0306(3) Uani 1 1 d . . . . .
H28 H 0.623881 0.221668 0.345721 0.037 Uiso 1 1 calc R U . . .
C29 C 0.67062(12) 0.12769(9) 0.28648(8) 0.0261(3) Uani 1 1 d . . . . .
C30 C 0.63802(14) 0.12803(9) 0.07617(8) 0.0322(3) Uani 1 1 d . . . . .
H30 H 0.677147 0.074480 0.077780 0.039 Uiso 1 1 calc R U . . .
C31 C 0.71090(17) 0.18817(12) 0.04151(10) 0.0477(4) Uani 1 1 d . . . . .
H31A H 0.670928 0.240072 0.035059 0.071 Uiso 1 1 calc R U . . .
H31B H 0.723032 0.167863 -0.006212 0.071 Uiso 1 1 calc R U . . .
H31C H 0.785462 0.195137 0.073457 0.071 Uiso 1 1 calc R U . . .
C32 C 0.52002(18) 0.11925(15) 0.02907(10) 0.0538(5) Uani 1 1 d . . . . .
H32A H 0.475746 0.078319 0.050361 0.081 Uiso 1 1 calc R U . . .
H32B H 0.528830 0.102880 -0.020445 0.081 Uiso 1 1 calc R U . . .
H32C H 0.479367 0.170883 0.026916 0.081 Uiso 1 1 calc R U . . .
C33 C 0.71854(13) 0.07612(10) 0.35221(8) 0.0316(3) Uani 1 1 d . . . . .
H33 H 0.751915 0.026392 0.333744 0.038 Uiso 1 1 calc R U . . .
C34 C 0.81515(15) 0.11968(12) 0.40280(9) 0.0423(4) Uani 1 1 d . . . . .
H34A H 0.873713 0.137431 0.374565 0.063 Uiso 1 1 calc R U . . .
H34B H 0.850138 0.082951 0.441647 0.063 Uiso 1 1 calc R U . . .
H34C H 0.783521 0.166562 0.424620 0.063 Uiso 1 1 calc R U . . .
C35 C 0.62349(17) 0.05007(13) 0.39433(10) 0.0491(4) Uani 1 1 d . . . . .
H35A H 0.586928 0.097887 0.411223 0.074 Uiso 1 1 calc R U . . .
H35B H 0.657029 0.017367 0.436585 0.074 Uiso 1 1 calc R U . . .
H35C H 0.565757 0.018321 0.362121 0.074 Uiso 1 1 calc R U . . .
O1S O 1.17525(10) 0.29541(7) 0.17197(6) 0.0382(3) Uani 1 1 d . . . . .
C1S C 1.28148(16) 0.32009(11) 0.15152(10) 0.0432(4) Uani 1 1 d . . . . .
H1S1 H 1.340963 0.277865 0.163471 0.052 Uiso 1 1 calc R U . . .
H1S2 H 1.309771 0.370515 0.176847 0.052 Uiso 1 1 calc R U . . .
C2S C 1.2525(2) 0.33296(13) 0.07010(11) 0.0570(5) Uani 1 1 d . . . . .
H2S1 H 1.256056 0.281813 0.043158 0.068 Uiso 1 1 calc R U . . .
H2S2 H 1.305164 0.372523 0.053276 0.068 Uiso 1 1 calc R U . . .
C3S C 1.1297(2) 0.36524(15) 0.06040(12) 0.0631(6) Uani 1 1 d . . . . .
H3S1 H 1.128187 0.423886 0.050762 0.076 Uiso 1 1 calc R U . . .
H3S2 H 1.079998 0.337811 0.019332 0.076 Uiso 1 1 calc R U . . .
C4S C 1.09006(18) 0.34706(12) 0.13257(11) 0.0498(4) Uani 1 1 d . . . . .
H4S1 H 1.083689 0.397344 0.160262 0.060 Uiso 1 1 calc R U . . .
H4S2 H 1.014083 0.320081 0.123842 0.060 Uiso 1 1 calc R U . . .
H1 H 0.908(2) 0.2526(16) 0.2353(13) 0.061(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.8399(11) . ?
Co1 N2 1.8686(11) . ?
Co1 N1 1.8759(11) . ?
Co1 C1 1.8970(15) . ?
Na1 O1S 2.2630(13) . ?
Na1 C2 2.5074(16) . ?
Na1 C1 2.6913(15) . ?
Na1 C14 2.8114(15) . ?
Na1 C15 2.8207(16) . ?
Na1 C13 2.8647(15) . ?
Na1 C16 2.8866(16) . ?
Na1 C12 2.8921(14) . ?
Na1 C6 2.9093(16) 2_755 ?
Na1 C17 2.9470(15) . ?
Na1 C5 2.9709(15) 2_755 ?
N1 C3 1.3866(17) . ?
N1 C12 1.4209(17) . ?
N2 C9 1.3614(18) . ?
N2 C24 1.4372(17) . ?
N3 C4 1.3561(17) . ?
N3 C8 1.3678(17) . ?
C1 C2 1.212(2) . ?
C2 H1 0.91(3) . ?
C3 C10 1.378(2) . ?
C3 C4 1.4681(19) . ?
C4 C5 1.3907(19) . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4089(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.4281(19) . ?
C9 C11 1.4680(19) . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4099(19) . ?
C12 C17 1.414(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.5163(19) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C21 1.515(2) . ?
C18 C20 1.526(2) . ?
C18 C19 1.528(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.511(2) . ?
C21 C22 1.518(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.4052(19) . ?
C24 C25 1.408(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.520(2) . ?
C26 C27 1.387(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(2) . ?
C28 H28 0.9500 . ?
C29 C33 1.518(2) . ?
C30 C32 1.519(2) . ?
C30 C31 1.529(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.529(2) . ?
C33 C35 1.533(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O1S C4S 1.425(2) . ?
O1S C1S 1.429(2) . ?
C1S C2S 1.506(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.525(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.521(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 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
N3 Co1 N2 81.91(5) . . ?
N3 Co1 N1 82.28(5) . . ?
N2 Co1 N1 164.19(5) . . ?
N3 Co1 C1 174.24(6) . . ?
N2 Co1 C1 93.89(5) . . ?
N1 Co1 C1 101.89(5) . . ?
O1S Na1 C2 101.83(5) . . ?
O1S Na1 C1 121.03(5) . . ?
C2 Na1 C1 26.67(5) . . ?
O1S Na1 C14 86.19(5) . . ?
C2 Na1 C14 135.31(5) . . ?
C1 Na1 C14 113.75(5) . . ?
O1S Na1 C15 95.44(5) . . ?
C2 Na1 C15 155.60(5) . . ?
C1 Na1 C15 128.98(5) . . ?
C14 Na1 C15 28.60(4) . . ?
O1S Na1 C13 102.14(5) . . ?
C2 Na1 C13 108.22(5) . . ?
C1 Na1 C13 85.29(4) . . ?
C14 Na1 C13 28.47(4) . . ?
C15 Na1 C13 50.61(4) . . ?
O1S Na1 C16 122.28(5) . . ?
C2 Na1 C16 135.18(5) . . ?
C1 Na1 C16 111.24(5) . . ?
C14 Na1 C16 49.78(4) . . ?
C15 Na1 C16 28.14(5) . . ?
C13 Na1 C16 58.19(4) . . ?
O1S Na1 C12 130.43(5) . . ?
C2 Na1 C12 96.86(5) . . ?
C1 Na1 C12 70.31(4) . . ?
C14 Na1 C12 50.13(4) . . ?
C15 Na1 C12 58.73(4) . . ?
C13 Na1 C12 28.35(4) . . ?
C16 Na1 C12 49.50(4) . . ?
O1S Na1 C6 92.17(5) . 2_755 ?
C2 Na1 C6 105.10(5) . 2_755 ?
C1 Na1 C6 118.89(5) . 2_755 ?
C14 Na1 C6 118.59(5) . 2_755 ?
C15 Na1 C6 91.21(5) . 2_755 ?
C13 Na1 C6 139.86(5) . 2_755 ?
C16 Na1 C6 82.39(4) . 2_755 ?
C12 Na1 C6 126.37(4) . 2_755 ?
O1S Na1 C17 143.41(5) . . ?
C2 Na1 C17 108.89(5) . . ?
C1 Na1 C17 83.80(5) . . ?
C14 Na1 C17 58.00(4) . . ?
C15 Na1 C17 49.69(4) . . ?
C13 Na1 C17 49.75(4) . . ?
C16 Na1 C17 27.62(4) . . ?
C12 Na1 C17 28.01(4) . . ?
C6 Na1 C17 98.40(4) 2_755 . ?
O1S Na1 C5 93.56(5) . 2_755 ?
C2 Na1 C5 77.90(5) . 2_755 ?
C1 Na1 C5 95.34(4) . 2_755 ?
C14 Na1 C5 146.14(5) . 2_755 ?
C15 Na1 C5 118.38(5) . 2_755 ?
C13 Na1 C5 161.31(5) . 2_755 ?
C16 Na1 C5 104.73(4) . 2_755 ?
C12 Na1 C5 135.38(4) . 2_755 ?
C6 Na1 C5 27.55(4) 2_755 2_755 ?
C17 Na1 C5 111.67(4) . 2_755 ?
C3 N1 C12 115.90(11) . . ?
C3 N1 Co1 116.62(9) . . ?
C12 N1 Co1 127.48(9) . . ?
C9 N2 C24 118.13(11) . . ?
C9 N2 Co1 116.71(9) . . ?
C24 N2 Co1 124.98(9) . . ?
C4 N3 C8 122.32(12) . . ?
C4 N3 Co1 119.28(9) . . ?
C8 N3 Co1 118.26(9) . . ?
C2 C1 Co1 168.62(13) . . ?
C2 C1 Na1 68.18(10) . . ?
Co1 C1 Na1 122.66(6) . . ?
C1 C2 Na1 85.15(10) . . ?
C1 C2 H1 170.3(15) . . ?
Na1 C2 H1 104.3(15) . . ?
C10 C3 N1 126.15(13) . . ?
C10 C3 C4 122.92(13) . . ?
N1 C3 C4 110.92(11) . . ?
N3 C4 C5 120.23(13) . . ?
N3 C4 C3 110.78(11) . . ?
C5 C4 C3 128.97(12) . . ?
C4 C5 C6 118.48(13) . . ?
C4 C5 Na1 106.02(9) . 2_745 ?
C6 C5 Na1 73.78(8) . 2_745 ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
Na1 C5 H5 90.2 2_745 . ?
C7 C6 C5 121.05(13) . . ?
C7 C6 Na1 104.03(10) . 2_745 ?
C5 C6 Na1 78.67(8) . 2_745 ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
Na1 C6 H6 87.3 2_745 . ?
C6 C7 C8 118.75(13) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N3 C8 C7 119.14(12) . . ?
N3 C8 C9 110.85(12) . . ?
C7 C8 C9 129.98(13) . . ?
N2 C9 C8 112.25(12) . . ?
N2 C9 C11 124.47(13) . . ?
C8 C9 C11 123.28(13) . . ?
C3 C10 H10A 120.0 . . ?
C3 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 120.03(12) . . ?
C13 C12 N1 120.34(12) . . ?
C17 C12 N1 119.62(12) . . ?
C13 C12 Na1 74.75(8) . . ?
C17 C12 Na1 78.16(8) . . ?
N1 C12 Na1 117.37(8) . . ?
C14 C13 C12 118.93(13) . . ?
C14 C13 C18 120.24(13) . . ?
C12 C13 C18 120.83(12) . . ?
C14 C13 Na1 73.64(8) . . ?
C12 C13 Na1 76.90(8) . . ?
C18 C13 Na1 119.17(9) . . ?
C15 C14 C13 121.31(14) . . ?
C15 C14 Na1 76.07(8) . . ?
C13 C14 Na1 77.88(8) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
Na1 C14 H14 117.4 . . ?
C16 C15 C14 119.28(13) . . ?
C16 C15 Na1 78.57(9) . . ?
C14 C15 Na1 75.33(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
Na1 C15 H15 116.5 . . ?
C15 C16 C17 121.32(14) . . ?
C15 C16 Na1 73.29(9) . . ?
C17 C16 Na1 78.60(8) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
Na1 C16 H16 119.7 . . ?
C16 C17 C12 119.00(13) . . ?
C16 C17 C21 120.43(13) . . ?
C12 C17 C21 120.56(13) . . ?
C16 C17 Na1 73.78(8) . . ?
C12 C17 Na1 73.84(8) . . ?
C21 C17 Na1 123.48(9) . . ?
C13 C18 C20 111.00(12) . . ?
C13 C18 C19 111.60(12) . . ?
C20 C18 C19 111.09(13) . . ?
C13 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C17 111.49(13) . . ?
C23 C21 C22 110.95(16) . . ?
C17 C21 C22 112.31(15) . . ?
C23 C21 H21 107.3 . . ?
C17 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 121.03(13) . . ?
C29 C24 N2 119.91(12) . . ?
C25 C24 N2 118.86(12) . . ?
C26 C25 C24 118.26(13) . . ?
C26 C25 C30 119.51(13) . . ?
C24 C25 C30 122.16(12) . . ?
C27 C26 C25 121.45(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 C26 119.54(13) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.24(13) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 118.48(13) . . ?
C28 C29 C33 119.54(13) . . ?
C24 C29 C33 121.95(13) . . ?
C32 C30 C25 112.25(13) . . ?
C32 C30 C31 110.25(15) . . ?
C25 C30 C31 110.97(14) . . ?
C32 C30 H30 107.7 . . ?
C25 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C34 111.26(13) . . ?
C29 C33 C35 111.34(13) . . ?
C34 C33 C35 110.70(14) . . ?
C29 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C35 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C4S O1S C1S 105.33(14) . . ?
C4S O1S Na1 123.71(11) . . ?
C1S O1S Na1 130.26(10) . . ?
O1S C1S C2S 104.30(15) . . ?
O1S C1S H1S1 110.9 . . ?
C2S C1S H1S1 110.9 . . ?
O1S C1S H1S2 110.9 . . ?
C2S C1S H1S2 110.9 . . ?
H1S1 C1S H1S2 108.9 . . ?
C1S C2S C3S 102.56(16) . . ?
C1S C2S H2S1 111.3 . . ?
C3S C2S H2S1 111.3 . . ?
C1S C2S H2S2 111.3 . . ?
C3S C2S H2S2 111.3 . . ?
H2S1 C2S H2S2 109.2 . . ?
C4S C3S C2S 104.70(16) . . ?
C4S C3S H3S1 110.8 . . ?
C2S C3S H3S1 110.8 . . ?
C4S C3S H3S2 110.8 . . ?
C2S C3S H3S2 110.8 . . ?
H3S1 C3S H3S2 108.9 . . ?
O1S C4S C3S 106.00(16) . . ?
O1S C4S H4S1 110.5 . . ?
C3S C4S H4S1 110.5 . . ?
O1S C4S H4S2 110.5 . . ?
C3S C4S H4S2 110.5 . . ?
H4S1 C4S H4S2 108.7 . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.039



####################################################################### 
# 
# 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_ESY175
_database_code_depnum_ccdc_archive 'CCDC 2242907'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 [(NDipp)2(CMe)2(C5H3N)]Rh(CP)
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C34 H43 N3 P Rh'
_chemical_formula_sum            'C34 H43 N3 P Rh'
_chemical_formula_weight         627.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.49660(10)
_cell_length_b                   17.9973(2)
_cell_length_c                   20.3635(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3113.90(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40301
_cell_measurement_theta_min      4.2450
_cell_measurement_theta_max      76.2750

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.110
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            64682
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.342
_diffrn_reflns_theta_max         76.183
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6499
_reflns_number_gt                6310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0360P)²+0.7976P] 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_abs_structure_details 
;
 Flack x determined using 2689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6499
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
Rh1 Rh 0.62438(2) 0.09669(2) 0.86991(2) 0.01705(6) Uani 1 1 d . . . . .
N1 N 0.6601(3) 0.03813(13) 0.95317(11) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.5446(3) 0.18037(14) 0.81253(12) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.5066(3) 0.15564(13) 0.93292(11) 0.0179(4) Uani 1 1 d . . . . .
C1 C 0.7463(4) 0.03768(19) 0.80630(16) 0.0283(7) Uani 1 1 d . . . . .
P1 P 0.83802(18) -0.00893(8) 0.75560(6) 0.0606(4) Uani 1 1 d . . . . .
C2 C 0.5918(3) 0.06365(16) 1.00622(13) 0.0196(6) Uani 1 1 d . . . . .
C3 C 0.5028(4) 0.13282(17) 0.99655(14) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.4235(4) 0.17540(18) 1.04275(14) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.419437 0.160101 1.087373 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3498(4) 0.24096(18) 1.02287(15) 0.0289(7) Uani 1 1 d . . . . .
H5 H 0.295834 0.270674 1.054166 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3551(4) 0.26299(17) 0.95743(15) 0.0250(6) Uani 1 1 d . . . . .
H6 H 0.304474 0.307415 0.943714 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4356(3) 0.21906(16) 0.91237(14) 0.0192(5) Uani 1 1 d . . . . .
C8 C 0.4610(3) 0.23201(16) 0.84199(14) 0.0199(5) Uani 1 1 d . . . . .
C9 C 0.5996(4) 0.02780(18) 1.07254(14) 0.0289(7) Uani 1 1 d . . . . .
H9A H 0.667439 -0.016173 1.070390 0.043 Uiso 1 1 calc R U . . .
H9B H 0.493606 0.012982 1.086246 0.043 Uiso 1 1 calc R U . . .
H9C H 0.642904 0.063161 1.104379 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3998(4) 0.30032(17) 0.80864(15) 0.0292(7) Uani 1 1 d . . . . .
H10A H 0.459347 0.343730 0.823691 0.044 Uiso 1 1 calc R U . . .
H10B H 0.288236 0.306883 0.819413 0.044 Uiso 1 1 calc R U . . .
H10C H 0.411728 0.295041 0.761005 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7539(4) -0.02872(17) 0.95387(14) 0.0209(6) Uani 1 1 d . . . . .
C12 C 0.6806(4) -0.09714(19) 0.94350(13) 0.0251(6) Uani 1 1 d . . . . .
C13 C 0.7760(5) -0.1595(2) 0.93669(17) 0.0339(8) Uani 1 1 d . . . . .
H13 H 0.728995 -0.206756 0.929627 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9383(5) -0.1540(2) 0.94002(18) 0.0387(9) Uani 1 1 d . . . . .
H14 H 1.001738 -0.197018 0.934835 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0078(4) -0.0858(2) 0.95089(19) 0.0390(9) Uani 1 1 d . . . . .
H15 H 1.119141 -0.082670 0.953990 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9181(4) -0.02146(19) 0.95741(16) 0.0277(7) Uani 1 1 d . . . . .
C17 C 0.5025(4) -0.10439(19) 0.93772(16) 0.0312(7) Uani 1 1 d . . . . .
H17 H 0.454982 -0.055390 0.949660 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4377(5) -0.1626(2) 0.98484(18) 0.0363(8) Uani 1 1 d . . . . .
H18A H 0.483102 -0.211238 0.974296 0.054 Uiso 1 1 calc R U . . .
H18B H 0.322891 -0.165015 0.980515 0.054 Uiso 1 1 calc R U . . .
H18C H 0.465248 -0.149098 1.030013 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4554(6) -0.1221(2) 0.8669(2) 0.0504(11) Uani 1 1 d . . . . .
H19A H 0.494218 -0.082915 0.837689 0.076 Uiso 1 1 calc R U . . .
H19B H 0.340434 -0.124950 0.863742 0.076 Uiso 1 1 calc R U . . .
H19C H 0.501262 -0.169865 0.853880 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9975(4) 0.0533(2) 0.9678(2) 0.0401(9) Uani 1 1 d . . . . .
H20 H 0.916066 0.092778 0.961671 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0592(6) 0.0592(3) 1.0385(3) 0.0533(11) Uani 1 1 d . . . . .
H21A H 1.141250 0.021780 1.045603 0.080 Uiso 1 1 calc R U . . .
H21B H 0.972482 0.050711 1.069344 0.080 Uiso 1 1 calc R U . . .
H21C H 1.103203 0.108867 1.045693 0.080 Uiso 1 1 calc R U . . .
C22 C 1.1285(6) 0.0676(3) 0.9189(2) 0.0552(11) Uani 1 1 d . . . . .
H22A H 1.213895 0.031994 0.926073 0.083 Uiso 1 1 calc R U . . .
H22B H 1.168508 0.118281 0.924719 0.083 Uiso 1 1 calc R U . . .
H22C H 1.087584 0.061960 0.874139 0.083 Uiso 1 1 calc R U . . .
C23 C 0.5897(3) 0.18611(16) 0.74452(13) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.4969(4) 0.15120(17) 0.69666(15) 0.0240(6) Uani 1 1 d . . . . .
C25 C 0.5570(4) 0.14769(18) 0.63321(17) 0.0294(6) Uani 1 1 d . . . . .
H25 H 0.496925 0.124239 0.599785 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7019(4) 0.1775(2) 0.61771(14) 0.0310(7) Uani 1 1 d . . . . .
H26 H 0.741960 0.173114 0.574327 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7889(4) 0.2137(2) 0.66560(15) 0.0285(6) Uani 1 1 d . . . . .
H27 H 0.887447 0.235131 0.654330 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7345(4) 0.21939(17) 0.72975(14) 0.0221(6) Uani 1 1 d . . . . .
C29 C 0.3382(4) 0.11583(18) 0.71357(16) 0.0285(7) Uani 1 1 d . . . . .
H29 H 0.299566 0.139652 0.754896 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3543(6) 0.0330(2) 0.7268(3) 0.0525(11) Uani 1 1 d . . . . .
H30A H 0.396502 0.008262 0.687712 0.079 Uiso 1 1 calc R U . . .
H30B H 0.250728 0.012134 0.737360 0.079 Uiso 1 1 calc R U . . .
H30C H 0.425869 0.025119 0.763896 0.079 Uiso 1 1 calc R U . . .
C31 C 0.2146(5) 0.1292(2) 0.6607(2) 0.0408(9) Uani 1 1 d . . . . .
H31A H 0.244789 0.102884 0.620515 0.061 Uiso 1 1 calc R U . . .
H31B H 0.206936 0.182543 0.651662 0.061 Uiso 1 1 calc R U . . .
H31C H 0.112414 0.110724 0.675990 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8327(4) 0.25909(19) 0.78175(15) 0.0267(7) Uani 1 1 d . . . . .
H32 H 0.768274 0.261037 0.822805 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9808(5) 0.2164(3) 0.7975(3) 0.0560(12) Uani 1 1 d . . . . .
H33A H 1.043728 0.210554 0.757465 0.084 Uiso 1 1 calc R U . . .
H33B H 0.952768 0.167241 0.814652 0.084 Uiso 1 1 calc R U . . .
H33C H 1.041918 0.243502 0.830456 0.084 Uiso 1 1 calc R U . . .
C34 C 0.8688(8) 0.3383(2) 0.7623(2) 0.0620(14) Uani 1 1 d . . . . .
H34A H 0.924598 0.338690 0.720176 0.093 Uiso 1 1 calc R U . . .
H34B H 0.934953 0.361467 0.796020 0.093 Uiso 1 1 calc R U . . .
H34C H 0.770305 0.366267 0.758091 0.093 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
Rh1 N3 1.942(2) . ?
Rh1 C1 1.969(3) . ?
Rh1 N1 2.019(2) . ?
Rh1 N2 2.023(2) . ?
N1 C2 1.309(4) . ?
N1 C11 1.443(4) . ?
N2 C8 1.315(4) . ?
N2 C23 1.441(3) . ?
N3 C7 1.357(4) . ?
N3 C3 1.360(4) . ?
C1 P1 1.542(4) . ?
C2 C3 1.470(4) . ?
C2 C9 1.498(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.396(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.468(4) . ?
C8 C10 1.498(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(5) . ?
C11 C16 1.403(5) . ?
C12 C13 1.392(5) . ?
C12 C17 1.523(5) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C20 1.520(5) . ?
C17 C18 1.524(5) . ?
C17 C19 1.531(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.516(6) . ?
C20 C21 1.536(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.401(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.391(5) . ?
C24 C29 1.530(5) . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.526(4) . ?
C29 C30 1.522(5) . ?
C29 C31 1.523(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.509(5) . ?
C32 C34 1.512(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N3 Rh1 C1 179.24(14) . . ?
N3 Rh1 N1 78.92(10) . . ?
C1 Rh1 N1 101.06(11) . . ?
N3 Rh1 N2 78.59(10) . . ?
C1 Rh1 N2 101.41(11) . . ?
N1 Rh1 N2 157.48(10) . . ?
C2 N1 C11 121.9(2) . . ?
C2 N1 Rh1 116.32(19) . . ?
C11 N1 Rh1 121.75(18) . . ?
C8 N2 C23 122.1(2) . . ?
C8 N2 Rh1 116.35(19) . . ?
C23 N2 Rh1 121.28(19) . . ?
C7 N3 C3 122.5(2) . . ?
C7 N3 Rh1 119.00(19) . . ?
C3 N3 Rh1 118.5(2) . . ?
P1 C1 Rh1 178.6(3) . . ?
N1 C2 C3 114.5(2) . . ?
N1 C2 C9 125.0(3) . . ?
C3 C2 C9 120.5(3) . . ?
N3 C3 C4 119.4(3) . . ?
N3 C3 C2 111.8(2) . . ?
C4 C3 C2 128.8(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N3 C7 C6 119.5(3) . . ?
N3 C7 C8 111.7(3) . . ?
C6 C7 C8 128.8(3) . . ?
N2 C8 C7 114.4(3) . . ?
N2 C8 C10 124.1(3) . . ?
C7 C8 C10 121.5(3) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 122.2(3) . . ?
C12 C11 N1 119.2(3) . . ?
C16 C11 N1 118.2(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C17 120.1(3) . . ?
C11 C12 C17 122.0(3) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 117.5(3) . . ?
C15 C16 C20 120.4(3) . . ?
C11 C16 C20 122.1(3) . . ?
C12 C17 C18 111.7(3) . . ?
C12 C17 C19 110.5(3) . . ?
C18 C17 C19 110.8(3) . . ?
C12 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C16 112.6(4) . . ?
C22 C20 C21 110.8(4) . . ?
C16 C20 C21 110.1(3) . . ?
C22 C20 H20 107.7 . . ?
C16 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 122.4(3) . . ?
C28 C23 N2 118.1(2) . . ?
C24 C23 N2 119.1(3) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C29 120.9(3) . . ?
C23 C24 C29 121.7(3) . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 117.6(3) . . ?
C27 C28 C32 120.3(3) . . ?
C23 C28 C32 122.1(3) . . ?
C30 C29 C31 110.0(3) . . ?
C30 C29 C24 111.6(3) . . ?
C31 C29 C24 112.5(3) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C24 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 111.6(4) . . ?
C33 C32 C28 111.4(3) . . ?
C34 C32 C28 111.8(3) . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C28 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_EC034
_database_code_depnum_ccdc_archive 'CCDC 2242902'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {[(NDipp)2(CMe)2(C5H3N)]Co(CO)}[BArF4]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C32 H12 B F24, C34 H43 Co N3 O'
_chemical_formula_sum            'C66 H55 B Co F24 N3 O'
_chemical_formula_weight         1431.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.4943(5)
_cell_length_b                   17.8665(6)
_cell_length_c                   22.1081(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.528(3)
_cell_angle_gamma                90
_cell_volume                     6689.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24708
_cell_measurement_theta_min      3.5810
_cell_measurement_theta_max      28.5710

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.367
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            107320
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15340
_reflns_number_gt                10951
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0624P)²+9.1555P] 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         15340
_refine_ls_number_parameters     1007
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.069
_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
Co1 Co 0.63483(2) 0.30598(2) 0.05846(2) 0.02593(10) Uani 1 1 d . . . . .
N1 N 0.62241(12) 0.29073(13) -0.02940(10) 0.0256(5) Uani 1 1 d . . . . .
N2 N 0.67103(12) 0.29707(13) 0.14765(10) 0.0257(5) Uani 1 1 d . . . . .
N3 N 0.70836(12) 0.23093(13) 0.06186(10) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.57124(18) 0.38407(18) 0.05444(13) 0.0341(6) Uani 1 1 d . . . . .
O1 O 0.53193(18) 0.43474(16) 0.05135(12) 0.0641(8) Uani 1 1 d . . . . .
C2 C 0.66684(15) 0.24017(15) -0.04564(12) 0.0264(6) Uani 1 1 d . . . . .
C3 C 0.71958(15) 0.20283(15) 0.00840(13) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.77520(16) 0.14705(17) 0.00998(15) 0.0338(6) Uani 1 1 d . . . . .
H4 H 0.783788 0.127061 -0.027583 0.041 Uiso 1 1 calc R U . . .
C5 C 0.81807(17) 0.12110(17) 0.06781(15) 0.0364(7) Uani 1 1 d . . . . .
H5 H 0.856497 0.082983 0.069895 0.044 Uiso 1 1 calc R U . . .
C6 C 0.80525(16) 0.15032(17) 0.12239(15) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.834319 0.132467 0.161964 0.042 Uiso 1 1 calc R U . . .
C7 C 0.74919(15) 0.20612(16) 0.11819(13) 0.0280(6) Uani 1 1 d . . . . .
C8 C 0.72514(15) 0.24631(16) 0.16801(13) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.66694(18) 0.21965(18) -0.11074(13) 0.0355(7) Uani 1 1 d . . . . .
H9A H 0.620402 0.241260 -0.139709 0.053 Uiso 1 1 calc R U . . .
H9B H 0.665597 0.165040 -0.115017 0.053 Uiso 1 1 calc R U . . .
H9C H 0.714871 0.239121 -0.120435 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7620(2) 0.22942(19) 0.23495(13) 0.0400(7) Uani 1 1 d . . . . .
H10A H 0.816561 0.247688 0.246060 0.060 Uiso 1 1 calc R U . . .
H10B H 0.761677 0.175217 0.241667 0.060 Uiso 1 1 calc R U . . .
H10C H 0.732006 0.254247 0.261159 0.060 Uiso 1 1 calc R U . . .
C11 C 0.56607(17) 0.33231(16) -0.07671(12) 0.0298(6) Uani 1 1 d . . . . .
C12 C 0.48685(18) 0.3110(2) -0.08766(14) 0.0395(7) Uani 1 1 d . . . . .
C13 C 0.4322(2) 0.3532(3) -0.13095(18) 0.0638(12) Uani 1 1 d . . . . .
H13 H 0.377954 0.340021 -0.139971 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4544(3) 0.4123(3) -0.16034(19) 0.0747(14) Uani 1 1 d . . . . .
H14 H 0.415649 0.440049 -0.189517 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5330(3) 0.4329(2) -0.14850(17) 0.0663(13) Uani 1 1 d . . . . .
H15 H 0.547596 0.474533 -0.169927 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5916(2) 0.39330(18) -0.10528(14) 0.0438(8) Uani 1 1 d . . . . .
C17 C 0.46202(18) 0.2454(2) -0.05452(16) 0.0478(8) Uani 1 1 d . . . . .
H17 H 0.499331 0.242434 -0.012141 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3787(2) 0.2525(3) -0.0451(2) 0.0771(15) Uani 1 1 d . . . . .
H18A H 0.373932 0.300045 -0.024171 0.116 Uiso 1 1 calc R U . . .
H18B H 0.368582 0.210921 -0.019274 0.116 Uiso 1 1 calc R U . . .
H18C H 0.340109 0.251239 -0.085775 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4698(3) 0.1721(3) -0.0885(3) 0.0778(14) Uani 1 1 d . . . . .
H19A H 0.435159 0.173812 -0.130881 0.117 Uiso 1 1 calc R U . . .
H19B H 0.454523 0.130049 -0.065645 0.117 Uiso 1 1 calc R U . . .
H19C H 0.524634 0.165730 -0.090766 0.117 Uiso 1 1 calc R U . . .
C20 C 0.6771(3) 0.4181(2) -0.08953(18) 0.0603(11) Uani 1 1 d . . . . .
H20 H 0.709743 0.374734 -0.069150 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6898(6) 0.4804(5) -0.0430(4) 0.215(6) Uani 1 1 d . . . . .
H21A H 0.658411 0.523915 -0.061391 0.323 Uiso 1 1 calc R U . . .
H21B H 0.745880 0.493965 -0.031194 0.323 Uiso 1 1 calc R U . . .
H21C H 0.673510 0.464146 -0.005734 0.323 Uiso 1 1 calc R U . . .
C22 C 0.7061(4) 0.4396(4) -0.1458(3) 0.0961(18) Uani 1 1 d . . . . .
H22A H 0.679682 0.485671 -0.164144 0.144 Uiso 1 1 calc R U . . .
H22B H 0.694283 0.399300 -0.176824 0.144 Uiso 1 1 calc R U . . .
H22C H 0.763304 0.447948 -0.133141 0.144 Uiso 1 1 calc R U . . .
C23 C 0.64218(16) 0.34202(16) 0.19156(12) 0.0278(6) Uani 1 1 d . . . . .
C24 C 0.56795(17) 0.32476(18) 0.20108(13) 0.0340(6) Uani 1 1 d . . . . .
C25 C 0.54032(19) 0.3695(2) 0.24241(14) 0.0402(7) Uani 1 1 d . . . . .
H25 H 0.490237 0.358957 0.249841 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5838(2) 0.42871(19) 0.27284(14) 0.0410(7) Uani 1 1 d . . . . .
H26 H 0.563852 0.458331 0.301137 0.049 Uiso 1 1 calc R U . . .
C27 C 0.65690(19) 0.44509(18) 0.26211(14) 0.0379(7) Uani 1 1 d . . . . .
H27 H 0.686736 0.485865 0.283472 0.045 Uiso 1 1 calc R U . . .
C28 C 0.68715(16) 0.40293(16) 0.22070(13) 0.0310(6) Uani 1 1 d . . . . .
C29 C 0.51927(19) 0.2591(2) 0.16897(15) 0.0432(8) Uani 1 1 d . . . . .
H29 H 0.547696 0.236252 0.139515 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4380(2) 0.2845(3) 0.13081(19) 0.0629(11) Uani 1 1 d . . . . .
H30A H 0.409046 0.307446 0.158652 0.094 Uiso 1 1 calc R U . . .
H30B H 0.408474 0.241181 0.109837 0.094 Uiso 1 1 calc R U . . .
H30C H 0.444409 0.321141 0.099464 0.094 Uiso 1 1 calc R U . . .
C31 C 0.5114(2) 0.1995(2) 0.21625(19) 0.0540(9) Uani 1 1 d . . . . .
H31A H 0.564098 0.182999 0.239354 0.081 Uiso 1 1 calc R U . . .
H31B H 0.481901 0.156693 0.194341 0.081 Uiso 1 1 calc R U . . .
H31C H 0.483257 0.220389 0.245493 0.081 Uiso 1 1 calc R U . . .
C32 C 0.76501(17) 0.42487(18) 0.20690(16) 0.0402(7) Uani 1 1 d . . . . .
H32 H 0.781234 0.383141 0.182656 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7553(3) 0.4948(3) 0.1666(2) 0.0730(13) Uani 1 1 d . . . . .
H33A H 0.714448 0.486233 0.127914 0.109 Uiso 1 1 calc R U . . .
H33B H 0.805449 0.506493 0.156593 0.109 Uiso 1 1 calc R U . . .
H33C H 0.739745 0.536812 0.189447 0.109 Uiso 1 1 calc R U . . .
C34 C 0.8303(2) 0.4357(3) 0.2662(2) 0.0734(13) Uani 1 1 d . . . . .
H34A H 0.817201 0.478119 0.289848 0.110 Uiso 1 1 calc R U . . .
H34B H 0.880223 0.445725 0.255198 0.110 Uiso 1 1 calc R U . . .
H34C H 0.835557 0.390280 0.291737 0.110 Uiso 1 1 calc R U . . .
B101 B 0.87969(16) 0.89062(17) 0.14648(13) 0.0239(6) Uani 1 1 d . . . . .
C101 C 0.90910(15) 0.82430(15) 0.10685(12) 0.0243(5) Uani 1 1 d . . . . .
C102 C 0.85655(16) 0.77192(16) 0.07207(13) 0.0304(6) Uani 1 1 d . . . . .
H102 H 0.801656 0.777927 0.068576 0.037 Uiso 1 1 calc R U . . .
C103 C 0.88148(18) 0.71156(17) 0.04251(14) 0.0360(7) Uani 1 1 d . . . . .
C104 C 0.96071(18) 0.70020(18) 0.04686(14) 0.0362(7) Uani 1 1 d . . . . .
H104 H 0.977992 0.659032 0.026532 0.043 Uiso 1 1 calc R U . . .
C105 C 1.01418(16) 0.75038(17) 0.08159(13) 0.0305(6) Uani 1 1 d . . . . .
C106 C 0.98910(15) 0.81019(16) 0.11146(12) 0.0267(5) Uani 1 1 d . . . . .
H106 H 1.027521 0.842838 0.135950 0.032 Uiso 1 1 calc R U . . .
C107 C 0.8217(2) 0.6573(2) 0.0072(2) 0.0558(10) Uani 1 1 d . . . . .
C108 C 1.10016(18) 0.7387(2) 0.08704(15) 0.0400(7) Uani 1 1 d . . . . .
C109 C 0.87771(15) 0.85196(15) 0.21302(12) 0.0255(5) Uani 1 1 d . . . . .
C110 C 0.81153(16) 0.81508(17) 0.22278(13) 0.0301(6) Uani 1 1 d . . . . .
H110 H 0.764531 0.814293 0.190002 0.036 Uiso 1 1 calc R U . . .
C111 C 0.81189(17) 0.77941(17) 0.27878(13) 0.0330(6) Uani 1 1 d . . . . .
C112 C 0.87964(17) 0.77900(17) 0.32757(13) 0.0330(6) Uani 1 1 d . . . . .
H112 H 0.879759 0.756185 0.366405 0.040 Uiso 1 1 calc R U . . .
C113 C 0.94682(17) 0.81257(17) 0.31826(13) 0.0317(6) Uani 1 1 d . . . . .
C114 C 0.94598(16) 0.84732(16) 0.26214(13) 0.0283(6) Uani 1 1 d . . . . .
H114 H 0.993483 0.868834 0.256741 0.034 Uiso 1 1 calc R U . . .
C115 C 0.7397(2) 0.7385(2) 0.28484(17) 0.0513(9) Uani 1 1 d . . . . .
C116 C 1.0208(2) 0.8115(2) 0.36954(16) 0.0468(8) Uani 1 1 d . . . . .
C117 C 0.79324(15) 0.92493(15) 0.10961(12) 0.0252(5) Uani 1 1 d . . . . .
C118 C 0.76735(16) 0.92767(16) 0.04433(12) 0.0288(6) Uani 1 1 d . . . . .
H118 H 0.798926 0.905305 0.020025 0.035 Uiso 1 1 calc R U . . .
C119 C 0.69679(16) 0.96214(17) 0.01397(13) 0.0336(6) Uani 1 1 d . U . . .
C120 C 0.64901(16) 0.99551(17) 0.04739(14) 0.0360(7) Uani 1 1 d . . . . .
H120 H 0.600488 1.018353 0.026608 0.043 Uiso 1 1 calc R U . . .
C121 C 0.67357(16) 0.99474(17) 0.11149(15) 0.0349(7) Uani 1 1 d . . . . .
C122 C 0.74385(15) 0.96032(16) 0.14209(13) 0.0296(6) Uani 1 1 d . . . . .
H122 H 0.759023 0.960744 0.186471 0.036 Uiso 1 1 calc R U . . .
C123 C 0.6719(2) 0.9625(2) -0.05534(17) 0.0525(9) Uani 1 1 d . U . . .
C124 C 0.62381(19) 1.0304(2) 0.14929(18) 0.0505(9) Uani 1 1 d . . . . .
C125 C 0.93936(14) 0.96341(15) 0.15804(12) 0.0240(5) Uani 1 1 d . . . . .
C126 C 0.98093(15) 0.98608(15) 0.11463(12) 0.0257(5) Uani 1 1 d . . . . .
H126 H 0.975651 0.957753 0.077442 0.031 Uiso 1 1 calc R U . . .
C127 C 1.02959(16) 1.04864(16) 0.12423(13) 0.0282(6) Uani 1 1 d . . . . .
C128 C 1.03892(16) 1.09180(16) 0.17756(13) 0.0303(6) Uani 1 1 d . . . . .
H128 H 1.072787 1.134193 0.184324 0.036 Uiso 1 1 calc R U . . .
C129 C 0.99764(16) 1.07154(16) 0.22067(13) 0.0289(6) Uani 1 1 d . . . . .
C130 C 0.94862(15) 1.00922(16) 0.21078(12) 0.0283(6) Uani 1 1 d . . . . .
H130 H 0.920282 0.997206 0.240946 0.034 Uiso 1 1 calc R U . . .
C131 C 1.0711(2) 1.07012(19) 0.07528(16) 0.0417(7) Uani 1 1 d . . . . .
C132 C 1.0055(2) 1.11799(19) 0.27823(15) 0.0414(7) Uani 1 1 d . . . . .
F1 F 1.14579(17) 0.8008(3) 0.1108(3) 0.0686(19) Uani 0.718(10) 1 d . . P A 1
F2 F 1.1339(2) 0.6863(3) 0.1283(2) 0.0685(17) Uani 0.718(10) 1 d . . P A 1
F3 F 1.12009(19) 0.7237(3) 0.03610(15) 0.0500(13) Uani 0.718(10) 1 d . . P A 1
F1A F 1.1196(7) 0.7820(15) 0.0477(10) 0.142(11) Uani 0.282(10) 1 d . . P A 2
F2A F 1.1379(5) 0.7408(12) 0.1367(4) 0.080(7) Uani 0.282(10) 1 d . . P A 2
F3A F 1.1077(6) 0.6672(10) 0.0625(12) 0.151(11) Uani 0.282(10) 1 d . . P A 2
F4 F 0.7960(12) 0.6098(12) 0.0429(6) 0.106(5) Uani 0.57(4) 1 d . . P B 1
F5 F 0.8431(7) 0.6203(9) -0.0362(5) 0.083(4) Uani 0.57(4) 1 d . . P B 1
F6 F 0.7559(7) 0.6897(8) -0.0266(8) 0.080(4) Uani 0.57(4) 1 d . . P B 1
F4A F 0.7802(8) 0.6293(11) 0.0430(9) 0.075(4) Uani 0.43(4) 1 d . . P B 2
F5A F 0.8572(11) 0.5970(16) -0.010(2) 0.144(10) Uani 0.43(4) 1 d . . P B 2
F6A F 0.7709(16) 0.6911(13) -0.0382(11) 0.122(8) Uani 0.43(4) 1 d . . P B 2
F7 F 1.08579(14) 0.8138(2) 0.34969(12) 0.0835(12) Uani 0.914(4) 1 d . . P C 1
F8 F 1.0250(2) 0.8695(2) 0.40857(15) 0.0943(12) Uani 0.914(4) 1 d . . P C 1
F9 F 1.02719(16) 0.75239(19) 0.40657(13) 0.0770(10) Uani 0.914(4) 1 d . . P C 1
F7A F 1.0633(15) 0.876(3) 0.3674(15) 0.0835(12) Uani 0.086(4) 1 d . . P C 2
F8A F 1.016(2) 0.808(3) 0.4201(17) 0.0943(12) Uani 0.086(4) 1 d . . P C 2
F9A F 1.0657(19) 0.7580(19) 0.3537(14) 0.0770(10) Uani 0.086(4) 1 d . . P C 2
F10 F 0.67378(12) 0.77131(18) 0.25474(12) 0.0854(9) Uani 1 1 d . . . . .
F11 F 0.73697(13) 0.72840(16) 0.34361(10) 0.0683(7) Uani 1 1 d . . . . .
F12 F 0.73604(18) 0.66892(17) 0.26001(16) 0.0945(10) Uani 1 1 d . . . . .
F13 F 0.72243(19) 0.9948(2) -0.08203(12) 0.0797(11) Uani 0.789(4) 1 d . . P D 1
F14 F 0.6058(3) 0.9988(5) -0.07908(17) 0.138(3) Uani 0.789(4) 1 d . U P D 1
F15 F 0.6656(5) 0.8968(2) -0.08051(16) 0.165(3) Uani 0.789(4) 1 d . . P D 1
F13A F 0.6463(10) 1.0275(10) -0.0765(5) 0.0797(11) Uani 0.211(4) 1 d . . P D 2
F14A F 0.6029(9) 0.9236(18) -0.0742(7) 0.138(3) Uani 0.211(4) 1 d . U P D 2
F15A F 0.7113(19) 0.9252(10) -0.0820(7) 0.165(3) Uani 0.211(4) 1 d . . P D 2
F16 F 0.6651(8) 1.0685(11) 0.1972(7) 0.097(5) Uani 0.44(3) 1 d . . P E 1
F17 F 0.5847(13) 1.0909(7) 0.1141(5) 0.082(4) Uani 0.44(3) 1 d . . P E 1
F18 F 0.5739(10) 0.9926(7) 0.1612(11) 0.079(5) Uani 0.44(3) 1 d . . P E 1
F16A F 0.6592(7) 1.0820(6) 0.1867(7) 0.078(4) Uani 0.56(3) 1 d . . P E 2
F17A F 0.5540(6) 1.0515(15) 0.1199(5) 0.115(7) Uani 0.56(3) 1 d . . P E 2
F18A F 0.6070(11) 0.9789(5) 0.1940(8) 0.085(3) Uani 0.56(3) 1 d . . P E 2
F19 F 1.09501(12) 1.01115(12) 0.04781(10) 0.0528(5) Uani 1 1 d . . . . .
F20 F 1.13397(15) 1.11292(15) 0.09727(11) 0.0761(8) Uani 1 1 d . . . . .
F21 F 1.02366(16) 1.10873(13) 0.02843(10) 0.0667(6) Uani 1 1 d . . . . .
F22 F 1.0696(6) 1.1586(6) 0.2915(5) 0.079(3) Uani 0.59(3) 1 d . . P F 1
F23 F 0.9475(8) 1.1617(12) 0.2730(7) 0.130(6) Uani 0.59(3) 1 d . . P F 1
F24 F 1.0133(9) 1.0748(6) 0.3278(3) 0.083(3) Uani 0.59(3) 1 d . . P F 1
F22A F 1.0751(6) 1.1419(12) 0.3028(9) 0.109(7) Uani 0.41(3) 1 d . . P F 2
F23A F 0.9646(11) 1.1828(7) 0.2679(8) 0.082(5) Uani 0.41(3) 1 d . . P F 2
F24A F 0.974(2) 1.0915(12) 0.3204(11) 0.135(9) Uani 0.41(3) 1 d . . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.773(3) . ?
Co1 N3 1.847(2) . ?
Co1 N1 1.919(2) . ?
Co1 N2 1.920(2) . ?
N1 C2 1.300(3) . ?
N1 C11 1.449(3) . ?
N2 C8 1.307(3) . ?
N2 C23 1.445(4) . ?
N3 C3 1.343(3) . ?
N3 C7 1.346(3) . ?
C1 O1 1.129(4) . ?
C2 C3 1.473(4) . ?
C2 C9 1.486(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.462(4) . ?
C8 C10 1.489(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.388(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.392(5) . ?
C12 C17 1.503(5) . ?
C13 C14 1.346(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(5) . ?
C15 H15 0.9500 . ?
C16 C20 1.514(5) . ?
C17 C18 1.529(5) . ?
C17 C19 1.532(6) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.495(7) . ?
C20 C22 1.508(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.401(4) . ?
C23 C28 1.402(4) . ?
C24 C25 1.389(4) . ?
C24 C29 1.518(4) . ?
C25 C26 1.376(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.520(4) . ?
C29 C31 1.522(5) . ?
C29 C30 1.529(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.519(5) . ?
C32 C34 1.519(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B101 C101 1.632(4) . ?
B101 C109 1.633(4) . ?
B101 C117 1.646(4) . ?
B101 C125 1.647(4) . ?
C101 C102 1.399(4) . ?
C101 C106 1.400(4) . ?
C102 C103 1.387(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(4) . ?
C103 C107 1.495(5) . ?
C104 C105 1.381(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.384(4) . ?
C105 C108 1.493(4) . ?
C106 H106 0.9500 . ?
C107 F5 1.294(10) . ?
C107 F4A 1.301(16) . ?
C107 F6A 1.31(2) . ?
C107 F4 1.314(13) . ?
C107 F6 1.336(13) . ?
C107 F5A 1.344(17) . ?
C108 F2A 1.131(8) . ?
C108 F1A 1.272(11) . ?
C108 F3 1.288(4) . ?
C108 F2 1.338(5) . ?
C108 F1 1.390(5) . ?
C108 F3A 1.408(12) . ?
C109 C110 1.395(4) . ?
C109 C114 1.401(4) . ?
C110 C111 1.391(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.388(4) . ?
C111 C115 1.494(4) . ?
C112 C113 1.380(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(4) . ?
C113 C116 1.492(4) . ?
C114 H114 0.9500 . ?
C115 F10 1.316(4) . ?
C115 F11 1.324(4) . ?
C115 F12 1.354(5) . ?
C116 F8A 1.14(4) . ?
C116 F7 1.317(5) . ?
C116 F9 1.324(4) . ?
C116 F8 1.338(5) . ?
C116 F9A 1.34(4) . ?
C116 F7A 1.37(4) . ?
C117 C118 1.401(4) . ?
C117 C122 1.405(4) . ?
C118 C119 1.392(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.382(4) . ?
C119 C123 1.484(5) . ?
C120 C121 1.374(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.389(4) . ?
C121 C124 1.492(5) . ?
C122 H122 0.9500 . ?
C123 F15A 1.21(3) . ?
C123 F13A 1.289(19) . ?
C123 F15 1.292(6) . ?
C123 F13 1.313(5) . ?
C123 F14 1.315(6) . ?
C123 F14A 1.36(2) . ?
C124 F18 1.184(10) . ?
C124 F17A 1.287(8) . ?
C124 F16A 1.289(10) . ?
C124 F16 1.313(13) . ?
C124 F17 1.406(9) . ?
C124 F18A 1.433(12) . ?
C125 C130 1.400(4) . ?
C125 C126 1.402(4) . ?
C126 C127 1.389(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.384(4) . ?
C127 C131 1.496(4) . ?
C128 C129 1.381(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(4) . ?
C129 C132 1.496(4) . ?
C130 H130 0.9500 . ?
C131 F20 1.328(4) . ?
C131 F19 1.335(4) . ?
C131 F21 1.344(4) . ?
C132 F23 1.263(9) . ?
C132 F22A 1.275(13) . ?
C132 F24A 1.286(15) . ?
C132 F22 1.305(8) . ?
C132 F24 1.320(9) . ?
C132 F23A 1.351(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 N3 174.59(13) . . ?
C1 Co1 N1 98.67(11) . . ?
N3 Co1 N1 80.73(9) . . ?
C1 Co1 N2 99.09(11) . . ?
N3 Co1 N2 81.43(10) . . ?
N1 Co1 N2 162.17(10) . . ?
C2 N1 C11 120.2(2) . . ?
C2 N1 Co1 117.04(18) . . ?
C11 N1 Co1 122.79(17) . . ?
C8 N2 C23 120.0(2) . . ?
C8 N2 Co1 115.79(19) . . ?
C23 N2 Co1 124.26(17) . . ?
C3 N3 C7 122.0(2) . . ?
C3 N3 Co1 119.32(18) . . ?
C7 N3 Co1 118.65(19) . . ?
O1 C1 Co1 178.4(3) . . ?
N1 C2 C3 112.8(2) . . ?
N1 C2 C9 125.8(3) . . ?
C3 C2 C9 121.4(2) . . ?
N3 C3 C4 120.2(3) . . ?
N3 C3 C2 110.1(2) . . ?
C4 C3 C2 129.7(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
N3 C7 C6 120.1(3) . . ?
N3 C7 C8 110.4(2) . . ?
C6 C7 C8 129.5(3) . . ?
N2 C8 C7 113.7(2) . . ?
N2 C8 C10 125.3(3) . . ?
C7 C8 C10 121.0(2) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 123.6(3) . . ?
C16 C11 N1 119.5(3) . . ?
C12 C11 N1 116.8(3) . . ?
C13 C12 C11 116.8(3) . . ?
C13 C12 C17 121.7(3) . . ?
C11 C12 C17 121.5(3) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 116.2(4) . . ?
C11 C16 C20 122.5(3) . . ?
C15 C16 C20 121.3(4) . . ?
C12 C17 C18 113.8(4) . . ?
C12 C17 C19 110.8(3) . . ?
C18 C17 C19 110.1(3) . . ?
C12 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.8(5) . . ?
C21 C20 C16 110.1(4) . . ?
C22 C20 C16 113.7(4) . . ?
C21 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C16 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.4(3) . . ?
C24 C23 N2 118.1(2) . . ?
C28 C23 N2 119.3(2) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C29 120.4(3) . . ?
C23 C24 C29 122.2(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 117.5(3) . . ?
C27 C28 C32 120.1(3) . . ?
C23 C28 C32 122.4(3) . . ?
C24 C29 C31 110.9(3) . . ?
C24 C29 C30 111.3(3) . . ?
C31 C29 C30 110.8(3) . . ?
C24 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C34 110.5(3) . . ?
C33 C32 C28 110.8(3) . . ?
C34 C32 C28 112.2(3) . . ?
C33 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
C28 C32 H32 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C101 B101 C109 104.9(2) . . ?
C101 B101 C117 112.3(2) . . ?
C109 B101 C117 112.3(2) . . ?
C101 B101 C125 112.6(2) . . ?
C109 B101 C125 110.5(2) . . ?
C117 B101 C125 104.5(2) . . ?
C102 C101 C106 115.2(2) . . ?
C102 C101 B101 121.9(2) . . ?
C106 C101 B101 122.4(2) . . ?
C103 C102 C101 122.6(3) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C104 C103 C102 120.7(3) . . ?
C104 C103 C107 120.0(3) . . ?
C102 C103 C107 119.3(3) . . ?
C103 C104 C105 118.1(3) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C104 C105 C106 121.0(3) . . ?
C104 C105 C108 118.8(3) . . ?
C106 C105 C108 120.2(3) . . ?
C105 C106 C101 122.3(3) . . ?
C105 C106 H106 118.8 . . ?
C101 C106 H106 118.8 . . ?
F4A C107 F6A 105.5(15) . . ?
F5 C107 F4 108.9(9) . . ?
F5 C107 F6 100.2(8) . . ?
F4 C107 F6 103.7(11) . . ?
F4A C107 F5A 103.4(16) . . ?
F6A C107 F5A 115.3(16) . . ?
F5 C107 C103 115.1(6) . . ?
F4A C107 C103 110.8(8) . . ?
F6A C107 C103 110.7(10) . . ?
F4 C107 C103 113.9(6) . . ?
F6 C107 C103 113.7(6) . . ?
F5A C107 C103 110.8(8) . . ?
F2A C108 F1A 116.9(13) . . ?
F3 C108 F2 106.3(4) . . ?
F3 C108 F1 103.9(4) . . ?
F2 C108 F1 100.8(4) . . ?
F2A C108 F3A 108.4(12) . . ?
F1A C108 F3A 102.8(15) . . ?
F2A C108 C105 113.9(5) . . ?
F1A C108 C105 107.3(6) . . ?
F3 C108 C105 116.5(3) . . ?
F2 C108 C105 114.6(3) . . ?
F1 C108 C105 113.0(3) . . ?
F3A C108 C105 106.6(5) . . ?
C110 C109 C114 115.6(2) . . ?
C110 C109 B101 123.0(2) . . ?
C114 C109 B101 121.1(2) . . ?
C111 C110 C109 122.4(3) . . ?
C111 C110 H110 118.8 . . ?
C109 C110 H110 118.8 . . ?
C112 C111 C110 120.4(3) . . ?
C112 C111 C115 120.3(3) . . ?
C110 C111 C115 119.3(3) . . ?
C113 C112 C111 118.4(3) . . ?
C113 C112 H112 120.8 . . ?
C111 C112 H112 120.8 . . ?
C112 C113 C114 120.7(3) . . ?
C112 C113 C116 119.4(3) . . ?
C114 C113 C116 119.9(3) . . ?
C113 C114 C109 122.5(3) . . ?
C113 C114 H114 118.8 . . ?
C109 C114 H114 118.8 . . ?
F10 C115 F11 108.3(3) . . ?
F10 C115 F12 104.9(3) . . ?
F11 C115 F12 105.3(3) . . ?
F10 C115 C111 112.9(3) . . ?
F11 C115 C111 113.2(3) . . ?
F12 C115 C111 111.6(3) . . ?
F7 C116 F9 106.5(3) . . ?
F7 C116 F8 106.3(4) . . ?
F9 C116 F8 103.7(3) . . ?
F8A C116 F9A 114(3) . . ?
F8A C116 F7A 104(3) . . ?
F9A C116 F7A 103(2) . . ?
F8A C116 C113 118.9(19) . . ?
F7 C116 C113 113.8(3) . . ?
F9 C116 C113 113.7(3) . . ?
F8 C116 C113 112.1(3) . . ?
F9A C116 C113 105.3(12) . . ?
F7A C116 C113 109.8(11) . . ?
C118 C117 C122 115.4(2) . . ?
C118 C117 B101 122.9(2) . . ?
C122 C117 B101 121.4(2) . . ?
C119 C118 C117 122.1(3) . . ?
C119 C118 H118 119.0 . . ?
C117 C118 H118 119.0 . . ?
C120 C119 C118 121.0(3) . . ?
C120 C119 C123 119.3(3) . . ?
C118 C119 C123 119.6(3) . . ?
C121 C120 C119 118.2(3) . . ?
C121 C120 H120 120.9 . . ?
C119 C120 H120 120.9 . . ?
C120 C121 C122 121.1(3) . . ?
C120 C121 C124 119.9(3) . . ?
C122 C121 C124 119.0(3) . . ?
C121 C122 C117 122.2(3) . . ?
C121 C122 H122 118.9 . . ?
C117 C122 H122 118.9 . . ?
F15A C123 F13A 120.4(11) . . ?
F15 C123 F13 101.6(5) . . ?
F15 C123 F14 107.7(5) . . ?
F13 C123 F14 103.2(4) . . ?
F15A C123 F14A 97.9(14) . . ?
F13A C123 F14A 98.5(12) . . ?
F15A C123 C119 116.4(9) . . ?
F13A C123 C119 111.3(6) . . ?
F15 C123 C119 114.3(3) . . ?
F13 C123 C119 114.2(3) . . ?
F14 C123 C119 114.5(4) . . ?
F14A C123 C119 108.7(7) . . ?
F17A C124 F16A 110.9(9) . . ?
F18 C124 F16 113.8(11) . . ?
F18 C124 F17 106.1(7) . . ?
F16 C124 F17 98.0(9) . . ?
F17A C124 F18A 101.8(7) . . ?
F16A C124 F18A 99.5(7) . . ?
F18 C124 C121 116.6(6) . . ?
F17A C124 C121 117.0(5) . . ?
F16A C124 C121 114.3(6) . . ?
F16 C124 C121 113.1(7) . . ?
F17 C124 C121 106.9(6) . . ?
F18A C124 C121 111.2(5) . . ?
C130 C125 C126 115.5(2) . . ?
C130 C125 B101 121.8(2) . . ?
C126 C125 B101 122.7(2) . . ?
C127 C126 C125 122.1(2) . . ?
C127 C126 H126 118.9 . . ?
C125 C126 H126 118.9 . . ?
C128 C127 C126 121.0(3) . . ?
C128 C127 C131 119.9(3) . . ?
C126 C127 C131 119.1(2) . . ?
C129 C128 C127 118.1(3) . . ?
C129 C128 H128 120.9 . . ?
C127 C128 H128 120.9 . . ?
C128 C129 C130 120.7(3) . . ?
C128 C129 C132 119.3(3) . . ?
C130 C129 C132 120.0(3) . . ?
C129 C130 C125 122.5(3) . . ?
C129 C130 H130 118.7 . . ?
C125 C130 H130 118.7 . . ?
F20 C131 F19 107.2(3) . . ?
F20 C131 F21 106.3(3) . . ?
F19 C131 F21 105.0(3) . . ?
F20 C131 C127 113.0(3) . . ?
F19 C131 C127 113.0(3) . . ?
F21 C131 C127 111.8(3) . . ?
F22A C132 F24A 110.6(13) . . ?
F23 C132 F22 107.5(10) . . ?
F23 C132 F24 110.5(9) . . ?
F22 C132 F24 103.6(7) . . ?
F22A C132 F23A 101.2(10) . . ?
F24A C132 F23A 97.5(15) . . ?
F23 C132 C129 111.4(6) . . ?
F22A C132 C129 115.0(7) . . ?
F24A C132 C129 116.6(8) . . ?
F22 C132 C129 113.0(5) . . ?
F24 C132 C129 110.5(5) . . ?
F23A C132 C129 113.6(8) . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_EC051
_database_code_depnum_ccdc_archive 'CCDC 2242903'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {[(NDipp)2(CMe)2(C5H3N)]Co(CNtBu)}[BArF4]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C32 H12 B F24, C38 H52 Co N3 O'
_chemical_formula_sum            'C70 H64 B Co F24 N4'
_chemical_formula_weight         1486.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.3644(2)
_cell_length_b                   15.5532(2)
_cell_length_c                   16.5724(2)
_cell_angle_alpha                91.0850(10)
_cell_angle_beta                 102.7870(10)
_cell_angle_gamma                99.3700(10)
_cell_volume                     3556.66(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39428
_cell_measurement_theta_min      3.6820
_cell_measurement_theta_max      76.1830

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.835
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            89994
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.202
_diffrn_reflns_theta_max         76.260
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14746
_reflns_number_gt                13827
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0663P)²+1.4770P] 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         14746
_refine_ls_number_parameters     954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Co1 Co 0.96032(2) 0.27001(2) 0.23842(2) 0.02701(8) Uani 1 1 d . . . . .
N1 N 0.99931(10) 0.17970(9) 0.18090(9) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.94305(11) 0.34558(9) 0.32490(9) 0.0298(3) Uani 1 1 d . . . . .
N3 N 1.03693(10) 0.22801(9) 0.32599(8) 0.0255(3) Uani 1 1 d . . . . .
N4 N 0.80785(13) 0.31455(11) 0.09510(10) 0.0410(4) Uani 1 1 d . . . . .
C1 C 0.86743(14) 0.30023(12) 0.14989(11) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.73074(18) 0.33230(16) 0.02685(14) 0.0524(6) Uani 1 1 d . . . . .
C3 C 0.6659(3) 0.2482(3) -0.0034(3) 0.1143(17) Uani 1 1 d . . . . .
H3A H 0.704443 0.205396 -0.016109 0.171 Uiso 1 1 calc R U . . .
H3B H 0.618266 0.256921 -0.053521 0.171 Uiso 1 1 calc R U . . .
H3C H 0.632240 0.226744 0.039558 0.171 Uiso 1 1 calc R U . . .
C4 C 0.7805(4) 0.3676(4) -0.0410(3) 0.136(2) Uani 1 1 d . . . . .
H4A H 0.819221 0.425292 -0.022514 0.204 Uiso 1 1 calc R U . . .
H4B H 0.731360 0.372434 -0.091410 0.204 Uiso 1 1 calc R U . . .
H4C H 0.822757 0.327734 -0.052595 0.204 Uiso 1 1 calc R U . . .
C5 C 0.6824(4) 0.3982(4) 0.0588(3) 0.153(3) Uani 1 1 d . . . . .
H5A H 0.648614 0.372709 0.100292 0.229 Uiso 1 1 calc R U . . .
H5B H 0.635543 0.416979 0.013013 0.229 Uiso 1 1 calc R U . . .
H5C H 0.730989 0.448687 0.084358 0.229 Uiso 1 1 calc R U . . .
C6 C 1.05933(12) 0.13441(11) 0.22558(11) 0.0294(3) Uani 1 1 d . . . . .
C7 C 1.08198(12) 0.16042(11) 0.31325(10) 0.0277(3) Uani 1 1 d . . . . .
C8 C 1.13809(13) 0.12533(12) 0.37969(11) 0.0320(4) Uani 1 1 d . . . . .
H8 H 1.168750 0.077328 0.371095 0.038 Uiso 1 1 calc R U . . .
C9 C 1.14832(14) 0.16203(12) 0.45896(11) 0.0349(4) Uani 1 1 d . . . . .
H9 H 1.187277 0.139566 0.505019 0.042 Uiso 1 1 calc R U . . .
C10 C 1.10215(14) 0.23112(12) 0.47134(11) 0.0336(4) Uani 1 1 d . . . . .
H10 H 1.108882 0.256066 0.525530 0.040 Uiso 1 1 calc R U . . .
C11 C 1.04593(13) 0.26321(11) 0.40323(10) 0.0284(3) Uani 1 1 d . . . . .
C12 C 0.98885(13) 0.33290(11) 0.40006(11) 0.0305(3) Uani 1 1 d . . . . .
C13 C 1.10261(15) 0.06394(14) 0.19281(13) 0.0401(4) Uani 1 1 d . . . . .
H13A H 1.075043 0.007415 0.210273 0.060 Uiso 1 1 calc R U . . .
H13B H 1.172967 0.075025 0.214514 0.060 Uiso 1 1 calc R U . . .
H13C H 1.088221 0.063139 0.132143 0.060 Uiso 1 1 calc R U . . .
C14 C 0.98412(17) 0.38012(13) 0.47783(12) 0.0414(4) Uani 1 1 d . . . . .
H14A H 0.948027 0.428182 0.463936 0.062 Uiso 1 1 calc R U . . .
H14B H 1.049936 0.403525 0.509254 0.062 Uiso 1 1 calc R U . . .
H14C H 0.951275 0.339686 0.511402 0.062 Uiso 1 1 calc R U . . .
C15 C 0.96833(13) 0.16223(12) 0.09243(10) 0.0310(4) Uani 1 1 d . . . . .
C16 C 0.89557(14) 0.09077(13) 0.06052(11) 0.0352(4) Uani 1 1 d . . . . .
C17 C 0.86405(16) 0.08082(15) -0.02576(13) 0.0442(5) Uani 1 1 d . . . . .
H17 H 0.814158 0.033680 -0.049946 0.053 Uiso 1 1 calc R U . . .
C18 C 0.90384(18) 0.13794(16) -0.07634(12) 0.0491(5) Uani 1 1 d . . . . .
H18 H 0.881567 0.129307 -0.134783 0.059 Uiso 1 1 calc R U . . .
C19 C 0.97565(17) 0.20755(16) -0.04321(12) 0.0458(5) Uani 1 1 d . . . . .
H19 H 1.002479 0.246315 -0.078984 0.055 Uiso 1 1 calc R U . . .
C20 C 1.00928(15) 0.22153(13) 0.04263(12) 0.0366(4) Uani 1 1 d . . . . .
C21 C 0.84955(15) 0.02852(13) 0.11609(13) 0.0414(4) Uani 1 1 d . . . . .
H21 H 0.898114 0.030037 0.169867 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7607(2) 0.05854(19) 0.1350(2) 0.0657(7) Uani 1 1 d . . . . .
H22A H 0.779061 0.117540 0.161632 0.099 Uiso 1 1 calc R U . . .
H22B H 0.733729 0.018535 0.172294 0.099 Uiso 1 1 calc R U . . .
H22C H 0.711895 0.058906 0.083325 0.099 Uiso 1 1 calc R U . . .
C23 C 0.8243(2) -0.06577(16) 0.08080(19) 0.0635(7) Uani 1 1 d . . . . .
H23A H 0.771058 -0.070926 0.031451 0.095 Uiso 1 1 calc R U . . .
H23B H 0.804384 -0.103951 0.122534 0.095 Uiso 1 1 calc R U . . .
H23C H 0.881120 -0.083029 0.065733 0.095 Uiso 1 1 calc R U . . .
C24 C 1.08890(17) 0.29740(14) 0.08143(13) 0.0451(5) Uani 1 1 d . . . . .
H24 H 1.074786 0.316321 0.134832 0.054 Uiso 1 1 calc R U . . .
C25 C 1.0926(2) 0.37661(18) 0.02855(17) 0.0636(7) Uani 1 1 d . . . . .
H25A H 1.108908 0.361081 -0.023583 0.095 Uiso 1 1 calc R U . . .
H25B H 1.141919 0.424334 0.058647 0.095 Uiso 1 1 calc R U . . .
H25C H 1.029205 0.395300 0.016636 0.095 Uiso 1 1 calc R U . . .
C26 C 1.18805(19) 0.26828(19) 0.10254(19) 0.0632(7) Uani 1 1 d . . . . .
H26A H 1.186707 0.221759 0.141540 0.095 Uiso 1 1 calc R U . . .
H26B H 1.237900 0.317983 0.127797 0.095 Uiso 1 1 calc R U . . .
H26C H 1.202895 0.246494 0.051769 0.095 Uiso 1 1 calc R U . . .
C27 C 0.88477(14) 0.41396(11) 0.31095(11) 0.0337(4) Uani 1 1 d . . . . .
C28 C 0.79200(15) 0.40105(13) 0.32653(13) 0.0401(4) Uani 1 1 d . . . . .
C29 C 0.73813(18) 0.46842(15) 0.30956(16) 0.0500(5) Uani 1 1 d . . . . .
H29 H 0.674919 0.461606 0.319834 0.060 Uiso 1 1 calc R U . . .
C30 C 0.77547(19) 0.54485(15) 0.27806(16) 0.0533(6) Uani 1 1 d . . . . .
H30 H 0.738124 0.590205 0.267421 0.064 Uiso 1 1 calc R U . . .
C31 C 0.86677(19) 0.55542(14) 0.26203(15) 0.0496(5) Uani 1 1 d . . . . .
H31 H 0.891184 0.608026 0.239850 0.060 Uiso 1 1 calc R U . . .
C32 C 0.92414(16) 0.49047(12) 0.27768(12) 0.0386(4) Uani 1 1 d . . . . .
C33 C 0.74663(16) 0.31586(14) 0.35654(15) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.799952 0.282612 0.378639 0.053 Uiso 1 1 calc R U . . .
C34 C 0.6771(2) 0.26093(18) 0.28361(18) 0.0603(6) Uani 1 1 d . . . . .
H34A H 0.625102 0.292815 0.259466 0.090 Uiso 1 1 calc R U . . .
H34B H 0.649224 0.205614 0.303073 0.090 Uiso 1 1 calc R U . . .
H34C H 0.712505 0.249147 0.241530 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6953(2) 0.32912(18) 0.42608(18) 0.0634(7) Uani 1 1 d . . . . .
H35A H 0.740006 0.366678 0.471150 0.095 Uiso 1 1 calc R U . . .
H35B H 0.674145 0.272463 0.447027 0.095 Uiso 1 1 calc R U . . .
H35C H 0.638810 0.356733 0.404713 0.095 Uiso 1 1 calc R U . . .
C36 C 1.02504(17) 0.50342(13) 0.26187(13) 0.0434(5) Uani 1 1 d . . . . .
H36 H 1.044483 0.444659 0.260044 0.052 Uiso 1 1 calc R U . . .
C37 C 1.0298(2) 0.5432(2) 0.17920(17) 0.0678(7) Uani 1 1 d . . . . .
H37A H 0.980820 0.508550 0.134726 0.102 Uiso 1 1 calc R U . . .
H37B H 1.094297 0.543326 0.168604 0.102 Uiso 1 1 calc R U . . .
H37C H 1.017362 0.603203 0.181133 0.102 Uiso 1 1 calc R U . . .
C38 C 1.09749(19) 0.55878(18) 0.33242(16) 0.0569(6) Uani 1 1 d . . . . .
H38A H 1.078938 0.616271 0.337012 0.085 Uiso 1 1 calc R U . . .
H38B H 1.162359 0.565759 0.321108 0.085 Uiso 1 1 calc R U . . .
H38C H 1.097750 0.529896 0.384493 0.085 Uiso 1 1 calc R U . . .
B101 B 0.40553(13) 0.21568(12) 0.67218(12) 0.0270(4) Uani 1 1 d . . . . .
C101 C 0.39656(12) 0.24634(11) 0.57686(11) 0.0287(3) Uani 1 1 d . . . . .
C102 C 0.41804(13) 0.19459(12) 0.51544(12) 0.0337(4) Uani 1 1 d . . . . .
H102 H 0.445284 0.143925 0.530762 0.040 Uiso 1 1 calc R U . . .
C103 C 0.40058(15) 0.21535(14) 0.43260(12) 0.0397(4) Uani 1 1 d . . . . .
C104 C 0.36136(16) 0.28833(14) 0.40745(12) 0.0423(4) Uani 1 1 d . . . . .
H104 H 0.350200 0.302582 0.351015 0.051 Uiso 1 1 calc R U . . .
C105 C 0.33866(15) 0.34029(13) 0.46659(12) 0.0382(4) Uani 1 1 d . . . . .
C106 C 0.35584(13) 0.31923(12) 0.54957(11) 0.0317(4) Uani 1 1 d . . . . .
H106 H 0.339222 0.355808 0.588814 0.038 Uiso 1 1 calc R U . . .
C107 C 0.42043(18) 0.15478(18) 0.36953(15) 0.0549(6) Uani 1 1 d . . . . .
C108 C 0.2959(2) 0.41922(16) 0.44138(14) 0.0515(5) Uani 1 1 d . . . . .
C109 C 0.42549(12) 0.29770(11) 0.74020(10) 0.0280(3) Uani 1 1 d . . . . .
C110 C 0.47914(13) 0.37880(12) 0.73101(11) 0.0329(4) Uani 1 1 d . . . . .
H110 H 0.503485 0.387562 0.682423 0.039 Uiso 1 1 calc R U . . .
C111 C 0.49805(14) 0.44739(13) 0.79112(12) 0.0384(4) Uani 1 1 d . . . . .
C112 C 0.46421(15) 0.43732(13) 0.86297(12) 0.0393(4) Uani 1 1 d . . . . .
H112 H 0.475678 0.484364 0.903291 0.047 Uiso 1 1 calc R U . . .
C113 C 0.41324(14) 0.35679(13) 0.87431(11) 0.0353(4) Uani 1 1 d . . . . .
C114 C 0.39512(13) 0.28841(12) 0.81462(11) 0.0309(3) Uani 1 1 d . . . . .
H114 H 0.360968 0.233539 0.824721 0.037 Uiso 1 1 calc R U . . .
C115 C 0.5565(2) 0.53257(16) 0.77720(15) 0.0556(6) Uani 1 1 d . . . . .
C116 C 0.37167(19) 0.34273(16) 0.94871(14) 0.0499(5) Uani 1 1 d . . . . .
C117 C 0.30135(12) 0.15192(11) 0.66773(10) 0.0259(3) Uani 1 1 d . . . . .
C118 C 0.22094(12) 0.18160(11) 0.68541(11) 0.0289(3) Uani 1 1 d . . . . .
H118 H 0.227768 0.240374 0.705664 0.035 Uiso 1 1 calc R U . . .
C119 C 0.13096(13) 0.12761(13) 0.67423(12) 0.0350(4) Uani 1 1 d . . . . .
C120 C 0.11682(13) 0.04258(13) 0.64244(13) 0.0385(4) Uani 1 1 d . . . . .
H120 H 0.055308 0.006039 0.634152 0.046 Uiso 1 1 calc R U . . .
C121 C 0.19560(14) 0.01202(12) 0.62288(12) 0.0350(4) Uani 1 1 d . . . . .
C122 C 0.28559(12) 0.06502(11) 0.63614(11) 0.0287(3) Uani 1 1 d . . . . .
H122 H 0.338283 0.041873 0.623485 0.034 Uiso 1 1 calc R U . . .
C123 C 0.04911(15) 0.16365(16) 0.69611(16) 0.0468(5) Uani 1 1 d . . . . .
C124 C 0.18016(18) -0.07857(14) 0.58539(19) 0.0562(6) Uani 1 1 d . . . . .
C125 C 0.49549(12) 0.16308(11) 0.70331(11) 0.0308(3) Uani 1 1 d . . . . .
C126 C 0.49270(13) 0.09994(12) 0.76189(12) 0.0347(4) Uani 1 1 d . . . . .
H126 H 0.435400 0.084787 0.781825 0.042 Uiso 1 1 calc R U . . .
C127 C 0.57152(15) 0.05834(13) 0.79210(13) 0.0404(4) Uani 1 1 d . . . . .
C128 C 0.65608(15) 0.07912(15) 0.76477(14) 0.0465(5) Uani 1 1 d . . . . .
H128 H 0.709726 0.050799 0.785076 0.056 Uiso 1 1 calc R U . . .
C129 C 0.66111(14) 0.14183(16) 0.70741(14) 0.0456(5) Uani 1 1 d . . . . .
C130 C 0.58259(13) 0.18388(13) 0.67759(13) 0.0373(4) Uani 1 1 d . . . . .
H130 H 0.588392 0.227652 0.638927 0.045 Uiso 1 1 calc R U . . .
C131 C 0.56286(18) -0.00915(16) 0.85451(16) 0.0537(6) Uani 1 1 d . . . . .
C132 C 0.75172(17) 0.1637(2) 0.67573(18) 0.0641(7) Uani 1 1 d . . . . .
F1 F 0.3517(2) 0.0876(2) 0.3482(3) 0.1339(18) Uani 0.851(4) 1 d . . P A 1
F2 F 0.50299(18) 0.12415(19) 0.39521(16) 0.0799(7) Uani 0.851(4) 1 d . . P A 1
F3 F 0.4347(3) 0.1949(2) 0.30111(14) 0.1081(11) Uani 0.851(4) 1 d . . P A 1
F1A F 0.4076(13) 0.0718(14) 0.3894(15) 0.1339(18) Uani 0.149(4) 1 d . . P A 2
F2A F 0.4960(12) 0.1605(12) 0.3605(10) 0.0799(7) Uani 0.149(4) 1 d . . P A 2
F3A F 0.3622(19) 0.1529(15) 0.2993(9) 0.1081(11) Uani 0.149(4) 1 d . . P A 2
F4 F 0.36152(15) 0.49013(11) 0.44520(15) 0.0878(6) Uani 1 1 d . . . . .
F5 F 0.24286(17) 0.41000(13) 0.36293(10) 0.0890(6) Uani 1 1 d . . . . .
F6 F 0.23565(12) 0.43810(10) 0.48755(10) 0.0640(4) Uani 1 1 d . . . . .
F7 F 0.53960(18) 0.60003(10) 0.81921(12) 0.0883(6) Uani 1 1 d . . . . .
F8 F 0.64933(14) 0.53275(15) 0.7981(2) 0.1249(10) Uani 1 1 d . . . . .
F9 F 0.53541(17) 0.55385(11) 0.69892(11) 0.0887(6) Uani 1 1 d . . . . .
F10 F 0.3939(3) 0.2752(2) 0.98881(18) 0.1126(13) Uani 0.864(3) 1 d . . P B 1
F11 F 0.27315(16) 0.3251(2) 0.92617(13) 0.1056(10) Uani 0.864(3) 1 d . . P B 1
F12 F 0.3871(2) 0.41150(14) 0.99973(12) 0.0851(8) Uani 0.864(3) 1 d . . P B 1
F10A F 0.338(2) 0.2771(16) 0.9590(13) 0.1126(13) Uani 0.136(3) 1 d . . P B 2
F11A F 0.3190(12) 0.3857(16) 0.9612(10) 0.1056(10) Uani 0.136(3) 1 d . . P B 2
F12A F 0.4573(13) 0.3634(9) 1.0191(8) 0.0851(8) Uani 0.136(3) 1 d . . P B 2
F13 F 0.01262(18) 0.2183(2) 0.64381(16) 0.0676(7) Uani 0.831(4) 1 d . . P C 1
F14 F -0.02159(17) 0.10244(15) 0.7080(3) 0.1047(13) Uani 0.831(4) 1 d . . P C 1
F15 F 0.07623(15) 0.21117(19) 0.77020(11) 0.0720(8) Uani 0.831(4) 1 d . . P C 1
F13A F -0.0378(8) 0.1129(8) 0.6464(7) 0.0676(7) Uani 0.169(4) 1 d . . P C 2
F14A F 0.0425(9) 0.1546(9) 0.7632(13) 0.1047(13) Uani 0.169(4) 1 d . . P C 2
F15A F 0.0416(11) 0.2373(13) 0.6639(9) 0.0720(8) Uani 0.169(4) 1 d . . P C 2
F16 F 0.25862(12) -0.10261(9) 0.57036(12) 0.0720(5) Uani 1 1 d . . . . .
F17 F 0.11378(19) -0.09021(15) 0.51533(18) 0.1301(11) Uani 1 1 d . . . . .
F18 F 0.14799(16) -0.13687(10) 0.63516(18) 0.1030(8) Uani 1 1 d . . . . .
F19 F 0.78437(19) 0.0910(2) 0.6566(3) 0.1203(14) Uani 0.860(6) 1 d . . P D 1
F20 F 0.82410(15) 0.2098(2) 0.72807(18) 0.0740(7) Uani 0.860(6) 1 d . . P D 1
F21 F 0.74353(18) 0.2122(3) 0.60954(18) 0.1001(13) Uani 0.860(6) 1 d . . P D 1
F19A F 0.8085(13) 0.1181(14) 0.708(2) 0.1203(14) Uani 0.140(6) 1 d . . P D 2
F20A F 0.8128(11) 0.2392(13) 0.7553(11) 0.0740(7) Uani 0.140(6) 1 d . . P D 2
F21A F 0.7266(13) 0.1561(19) 0.6034(13) 0.1001(13) Uani 0.140(6) 1 d . . P D 2
F22 F 0.63607(14) -0.05368(13) 0.86795(13) 0.0873(6) Uani 1 1 d . . . . .
F23 F 0.48370(13) -0.06795(13) 0.83160(14) 0.0902(7) Uani 1 1 d . . . . .
F24 F 0.5625(2) 0.02539(14) 0.92692(12) 0.1144(9) Uani 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
Co1 N3 1.8186(14) . ?
Co1 C1 1.8755(19) . ?
Co1 N1 1.9072(14) . ?
Co1 N2 1.9198(15) . ?
N1 C6 1.312(2) . ?
N1 C15 1.442(2) . ?
N2 C12 1.309(2) . ?
N2 C27 1.449(2) . ?
N3 C11 1.353(2) . ?
N3 C7 1.357(2) . ?
N4 C1 1.154(3) . ?
N4 C2 1.463(2) . ?
C2 C5 1.480(4) . ?
C2 C3 1.483(5) . ?
C2 C4 1.525(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.451(2) . ?
C6 C13 1.494(2) . ?
C7 C8 1.390(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(2) . ?
C12 C14 1.491(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.395(3) . ?
C15 C16 1.401(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.522(3) . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.523(3) . ?
C21 C22 1.521(3) . ?
C21 C23 1.525(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(3) . ?
C24 C26 1.533(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.396(3) . ?
C27 C32 1.408(3) . ?
C28 C29 1.398(3) . ?
C28 C33 1.521(3) . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.511(3) . ?
C33 C35 1.527(3) . ?
C33 C34 1.528(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.524(3) . ?
C36 C37 1.524(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B101 C109 1.632(2) . ?
B101 C125 1.634(2) . ?
B101 C117 1.641(2) . ?
B101 C101 1.643(3) . ?
C101 C106 1.397(3) . ?
C101 C102 1.403(2) . ?
C102 C103 1.394(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.379(3) . ?
C103 C107 1.498(3) . ?
C104 C105 1.385(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.397(3) . ?
C105 C108 1.487(3) . ?
C106 H106 0.9500 . ?
C107 F2A 1.117(15) . ?
C107 F3A 1.271(19) . ?
C107 F1 1.299(4) . ?
C107 F1A 1.33(3) . ?
C107 F2 1.335(4) . ?
C107 F3 1.344(4) . ?
C108 F4 1.320(3) . ?
C108 F6 1.337(3) . ?
C108 F5 1.345(3) . ?
C109 C110 1.397(3) . ?
C109 C114 1.399(3) . ?
C110 C111 1.396(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.385(3) . ?
C111 C115 1.500(3) . ?
C112 C113 1.383(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(3) . ?
C113 C116 1.489(3) . ?
C114 H114 0.9500 . ?
C115 F8 1.301(4) . ?
C115 F9 1.326(3) . ?
C115 F7 1.332(3) . ?
C116 F10A 1.09(2) . ?
C116 F11A 1.14(2) . ?
C116 F10 1.300(4) . ?
C116 F12 1.309(3) . ?
C116 F11 1.361(3) . ?
C116 F12A 1.483(17) . ?
C117 C118 1.397(2) . ?
C117 C122 1.405(2) . ?
C118 C119 1.395(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.381(3) . ?
C119 C123 1.491(3) . ?
C120 C121 1.394(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.385(3) . ?
C121 C124 1.491(3) . ?
C122 H122 0.9500 . ?
C123 F14A 1.146(18) . ?
C123 F15A 1.28(2) . ?
C123 F13 1.311(3) . ?
C123 F14 1.325(3) . ?
C123 F15 1.366(3) . ?
C123 F13A 1.435(12) . ?
C124 F16 1.315(3) . ?
C124 F17 1.318(3) . ?
C124 F18 1.333(3) . ?
C125 C126 1.396(3) . ?
C125 C130 1.400(3) . ?
C126 C127 1.397(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.381(3) . ?
C127 C131 1.498(3) . ?
C128 C129 1.379(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.396(3) . ?
C129 C132 1.500(3) . ?
C130 H130 0.9500 . ?
C131 F24 1.307(3) . ?
C131 F23 1.316(3) . ?
C131 F22 1.332(3) . ?
C132 F21A 1.17(2) . ?
C132 F19A 1.21(2) . ?
C132 F20 1.297(4) . ?
C132 F21 1.337(4) . ?
C132 F19 1.351(4) . ?
C132 F20A 1.726(19) . ?
F10A F11A 1.75(3) . ?

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
N3 Co1 C1 171.81(8) . . ?
N3 Co1 N1 81.03(6) . . ?
C1 Co1 N1 97.83(7) . . ?
N3 Co1 N2 81.46(6) . . ?
C1 Co1 N2 99.30(7) . . ?
N1 Co1 N2 162.44(6) . . ?
C6 N1 C15 120.28(14) . . ?
C6 N1 Co1 116.70(12) . . ?
C15 N1 Co1 122.99(11) . . ?
C12 N2 C27 120.10(15) . . ?
C12 N2 Co1 115.81(12) . . ?
C27 N2 Co1 124.08(11) . . ?
C11 N3 C7 121.04(14) . . ?
C11 N3 Co1 119.33(12) . . ?
C7 N3 Co1 119.60(11) . . ?
C1 N4 C2 178.7(2) . . ?
N4 C1 Co1 176.55(18) . . ?
N4 C2 C5 107.3(2) . . ?
N4 C2 C3 107.7(2) . . ?
C5 C2 C3 114.1(4) . . ?
N4 C2 C4 106.1(2) . . ?
C5 C2 C4 111.5(4) . . ?
C3 C2 C4 109.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 112.70(15) . . ?
N1 C6 C13 125.58(16) . . ?
C7 C6 C13 121.72(15) . . ?
N3 C7 C8 120.51(16) . . ?
N3 C7 C6 109.92(14) . . ?
C8 C7 C6 129.56(16) . . ?
C9 C8 C7 118.53(16) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 120.53(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 118.84(16) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N3 C11 C10 120.53(16) . . ?
N3 C11 C12 110.13(14) . . ?
C10 C11 C12 129.33(16) . . ?
N2 C12 C11 113.27(15) . . ?
N2 C12 C14 126.23(17) . . ?
C11 C12 C14 120.47(16) . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 123.22(17) . . ?
C20 C15 N1 117.28(16) . . ?
C16 C15 N1 119.39(16) . . ?
C17 C16 C15 116.61(19) . . ?
C17 C16 C21 121.00(18) . . ?
C15 C16 C21 122.34(16) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.79(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 117.53(19) . . ?
C15 C20 C24 120.50(17) . . ?
C19 C20 C24 121.96(19) . . ?
C22 C21 C16 111.11(18) . . ?
C22 C21 C23 110.4(2) . . ?
C16 C21 C23 113.1(2) . . ?
C22 C21 H21 107.3 . . ?
C16 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 113.6(2) . . ?
C20 C24 C26 110.99(19) . . ?
C25 C24 C26 110.4(2) . . ?
C20 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 122.66(17) . . ?
C28 C27 N2 120.25(17) . . ?
C32 C27 N2 117.01(17) . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 C33 122.66(17) . . ?
C29 C28 C33 119.6(2) . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 117.0(2) . . ?
C31 C32 C36 121.15(19) . . ?
C27 C32 C36 121.81(17) . . ?
C28 C33 C35 113.26(19) . . ?
C28 C33 C34 109.8(2) . . ?
C35 C33 C34 110.6(2) . . ?
C28 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 110.94(18) . . ?
C32 C36 C37 112.6(2) . . ?
C38 C36 C37 110.3(2) . . ?
C32 C36 H36 107.6 . . ?
C38 C36 H36 107.6 . . ?
C37 C36 H36 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C109 B101 C125 104.59(13) . . ?
C109 B101 C117 112.36(14) . . ?
C125 B101 C117 110.76(14) . . ?
C109 B101 C101 112.93(14) . . ?
C125 B101 C101 113.07(14) . . ?
C117 B101 C101 103.35(13) . . ?
C106 C101 C102 115.79(17) . . ?
C106 C101 B101 122.14(15) . . ?
C102 C101 B101 121.60(16) . . ?
C103 C102 C101 121.91(18) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C104 C103 C102 121.13(18) . . ?
C104 C103 C107 119.7(2) . . ?
C102 C103 C107 119.1(2) . . ?
C103 C104 C105 118.26(18) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C104 C105 C106 120.56(19) . . ?
C104 C105 C108 119.56(19) . . ?
C106 C105 C108 119.88(18) . . ?
C101 C106 C105 122.34(17) . . ?
C101 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
F2A C107 F3A 109.1(11) . . ?
F2A C107 F1A 98.6(11) . . ?
F3A C107 F1A 103.1(13) . . ?
F1 C107 F2 107.0(3) . . ?
F1 C107 F3 109.0(3) . . ?
F2 C107 F3 102.2(2) . . ?
F2A C107 C103 118.7(8) . . ?
F3A C107 C103 112.8(7) . . ?
F1 C107 C103 112.2(2) . . ?
F1A C107 C103 112.6(7) . . ?
F2 C107 C103 113.3(2) . . ?
F3 C107 C103 112.5(2) . . ?
F4 C108 F6 106.4(2) . . ?
F4 C108 F5 106.0(2) . . ?
F6 C108 F5 105.2(2) . . ?
F4 C108 C105 113.2(2) . . ?
F6 C108 C105 113.21(18) . . ?
F5 C108 C105 112.2(2) . . ?
C110 C109 C114 115.90(16) . . ?
C110 C109 B101 122.76(15) . . ?
C114 C109 B101 121.18(15) . . ?
C111 C110 C109 121.95(17) . . ?
C111 C110 H110 119.0 . . ?
C109 C110 H110 119.0 . . ?
C112 C111 C110 120.90(18) . . ?
C112 C111 C115 120.09(18) . . ?
C110 C111 C115 119.01(19) . . ?
C113 C112 C111 118.04(17) . . ?
C113 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
C112 C113 C114 120.92(18) . . ?
C112 C113 C116 120.64(18) . . ?
C114 C113 C116 118.35(18) . . ?
C113 C114 C109 122.21(17) . . ?
C113 C114 H114 118.9 . . ?
C109 C114 H114 118.9 . . ?
F8 C115 F9 107.6(3) . . ?
F8 C115 F7 106.8(2) . . ?
F9 C115 F7 103.7(2) . . ?
F8 C115 C111 112.6(2) . . ?
F9 C115 C111 112.56(18) . . ?
F7 C115 C111 113.0(2) . . ?
F10A C116 F11A 104.1(15) . . ?
F10 C116 F12 110.6(2) . . ?
F10 C116 F11 103.4(3) . . ?
F12 C116 F11 102.0(2) . . ?
F10A C116 F12A 104.1(15) . . ?
F11A C116 F12A 105.4(11) . . ?
F10A C116 C113 118.9(10) . . ?
F11A C116 C113 118.9(9) . . ?
F10 C116 C113 114.3(2) . . ?
F12 C116 C113 114.8(2) . . ?
F11 C116 C113 110.47(19) . . ?
F12A C116 C113 103.8(5) . . ?
C118 C117 C122 116.00(15) . . ?
C118 C117 B101 123.32(15) . . ?
C122 C117 B101 120.29(15) . . ?
C119 C118 C117 122.02(17) . . ?
C119 C118 H118 119.0 . . ?
C117 C118 H118 119.0 . . ?
C120 C119 C118 121.03(17) . . ?
C120 C119 C123 120.15(18) . . ?
C118 C119 C123 118.82(18) . . ?
C119 C120 C121 117.95(17) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C122 C121 C120 120.93(17) . . ?
C122 C121 C124 120.68(18) . . ?
C120 C121 C124 118.37(18) . . ?
C121 C122 C117 122.04(16) . . ?
C121 C122 H122 119.0 . . ?
C117 C122 H122 119.0 . . ?
F14A C123 F15A 120.2(9) . . ?
F13 C123 F14 109.4(2) . . ?
F13 C123 F15 103.6(2) . . ?
F14 C123 F15 102.7(3) . . ?
F14A C123 F13A 104.9(8) . . ?
F15A C123 F13A 98.4(8) . . ?
F14A C123 C119 114.3(6) . . ?
F15A C123 C119 110.6(6) . . ?
F13 C123 C119 114.4(2) . . ?
F14 C123 C119 113.2(2) . . ?
F15 C123 C119 112.44(19) . . ?
F13A C123 C119 106.0(4) . . ?
F16 C124 F17 107.3(3) . . ?
F16 C124 F18 105.8(2) . . ?
F17 C124 F18 105.5(2) . . ?
F16 C124 C121 114.34(18) . . ?
F17 C124 C121 112.2(2) . . ?
F18 C124 C121 111.1(2) . . ?
C126 C125 C130 116.29(17) . . ?
C126 C125 B101 121.90(16) . . ?
C130 C125 B101 121.62(17) . . ?
C125 C126 C127 122.07(19) . . ?
C125 C126 H126 119.0 . . ?
C127 C126 H126 119.0 . . ?
C128 C127 C126 120.5(2) . . ?
C128 C127 C131 120.53(19) . . ?
C126 C127 C131 119.0(2) . . ?
C129 C128 C127 118.68(18) . . ?
C129 C128 H128 120.7 . . ?
C127 C128 H128 120.7 . . ?
C128 C129 C130 120.9(2) . . ?
C128 C129 C132 119.3(2) . . ?
C130 C129 C132 119.8(2) . . ?
C129 C130 C125 121.6(2) . . ?
C129 C130 H130 119.2 . . ?
C125 C130 H130 119.2 . . ?
F24 C131 F23 107.5(3) . . ?
F24 C131 F22 105.6(2) . . ?
F23 C131 F22 105.7(2) . . ?
F24 C131 C127 112.1(2) . . ?
F23 C131 C127 112.57(19) . . ?
F22 C131 C127 112.9(2) . . ?
F21A C132 F19A 116.7(15) . . ?
F20 C132 F21 102.3(3) . . ?
F20 C132 F19 105.1(2) . . ?
F21 C132 F19 107.8(3) . . ?
F21A C132 C129 105.7(9) . . ?
F19A C132 C129 108.4(10) . . ?
F20 C132 C129 114.4(3) . . ?
F21 C132 C129 114.8(2) . . ?
F19 C132 C129 111.5(3) . . ?
F21A C132 F20A 141.5(15) . . ?
F19A C132 F20A 84.5(13) . . ?
C129 C132 F20A 96.1(6) . . ?
C116 F10A F11A 38.9(8) . . ?
C116 F11A F10A 37.0(12) . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_EC052
_database_code_depnum_ccdc_archive 'CCDC 2242910'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {[(NDipp)2(CMe)2(C5H3N)]Rh(CNtBu)}[BArF4]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C32 H12 B F24, C38 H52 N4 Rh'
_chemical_formula_sum            'C70 H64 B F24 N4 Rh'
_chemical_formula_weight         1530.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   14.4106(4)
_cell_length_b                   15.5555(3)
_cell_length_c                   16.6974(5)
_cell_angle_alpha                90.441(2)
_cell_angle_beta                 103.544(2)
_cell_angle_gamma                100.297(2)
_cell_volume                     3575.45(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27412
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      76.1140

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    2.871
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            39212
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         76.081
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14755
_reflns_number_gt                13757
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0629P)²+3.0670P] 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         14755
_refine_ls_number_parameters     914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Rh1 Rh 0.04665(2) 0.22848(2) 0.76467(2) 0.02297(6) Uani 1 1 d . . . . .
N1 N 0.00161(13) 0.32367(12) 0.82151(11) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.05676(13) 0.15001(12) 0.66969(11) 0.0248(4) Uani 1 1 d . . . . .
N3 N -0.03930(13) 0.27103(11) 0.67213(11) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.19992(17) 0.18353(15) 0.91446(14) 0.0396(5) Uani 1 1 d . . . . .
C1 C 0.14127(18) 0.19592(15) 0.85824(14) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.2782(2) 0.1697(2) 0.98387(19) 0.0536(8) Uani 1 1 d . . . . .
C3 C 0.3418(5) 0.2537(4) 1.0108(5) 0.158(4) Uani 1 1 d . . . . .
H3A H 0.374379 0.274351 0.967272 0.236 Uiso 1 1 calc R U . . .
H3B H 0.390588 0.246917 1.061008 0.236 Uiso 1 1 calc R U . . .
H3C H 0.303332 0.296221 1.022106 0.236 Uiso 1 1 calc R U . . .
C4 C 0.2309(5) 0.1346(7) 1.0510(4) 0.188(5) Uani 1 1 d . . . . .
H4A H 0.224828 0.183316 1.085702 0.282 Uiso 1 1 calc R U . . .
H4B H 0.270834 0.097101 1.084710 0.282 Uiso 1 1 calc R U . . .
H4C H 0.166311 0.100291 1.026336 0.282 Uiso 1 1 calc R U . . .
C5 C 0.3254(6) 0.1029(6) 0.9556(5) 0.202(5) Uani 1 1 d . . . . .
H5A H 0.275953 0.052174 0.930368 0.303 Uiso 1 1 calc R U . . .
H5B H 0.371093 0.084715 1.002685 0.303 Uiso 1 1 calc R U . . .
H5C H 0.360497 0.127287 0.914808 0.303 Uiso 1 1 calc R U . . .
C6 C -0.05990(16) 0.36483(14) 0.77405(14) 0.0258(4) Uani 1 1 d . . . . .
C7 C -0.08288(15) 0.33773(14) 0.68568(13) 0.0239(4) Uani 1 1 d . . . . .
C8 C -0.14107(16) 0.37225(15) 0.62008(15) 0.0280(4) Uani 1 1 d . . . . .
H8 H -0.171824 0.419439 0.628927 0.034 Uiso 1 1 calc R U . . .
C9 C -0.15307(17) 0.33599(15) 0.54134(14) 0.0299(5) Uani 1 1 d . . . . .
H9 H -0.192874 0.358365 0.495660 0.036 Uiso 1 1 calc R U . . .
C10 C -0.10745(17) 0.26718(15) 0.52850(14) 0.0284(4) Uani 1 1 d . . . . .
H10 H -0.115845 0.242251 0.474578 0.034 Uiso 1 1 calc R U . . .
C11 C -0.04955(15) 0.23583(14) 0.59605(13) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.00720(16) 0.16525(14) 0.59713(13) 0.0256(4) Uani 1 1 d . . . . .
C13 C -0.10644(19) 0.43363(17) 0.80316(16) 0.0360(5) Uani 1 1 d . . . . .
H13A H -0.089916 0.437951 0.863597 0.054 Uiso 1 1 calc R U . . .
H13B H -0.177108 0.418021 0.782636 0.054 Uiso 1 1 calc R U . . .
H13C H -0.082807 0.490046 0.782325 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0054(2) 0.11979(16) 0.51740(15) 0.0338(5) Uani 1 1 d . . . . .
H14A H 0.046661 0.075420 0.528037 0.051 Uiso 1 1 calc R U . . .
H14B H 0.029766 0.162563 0.480895 0.051 Uiso 1 1 calc R U . . .
H14C H -0.061381 0.091584 0.491006 0.051 Uiso 1 1 calc R U . . .
C15 C 0.03174(16) 0.34327(15) 0.90904(13) 0.0266(4) Uani 1 1 d . . . . .
C16 C -0.00850(18) 0.28336(16) 0.95974(15) 0.0325(5) Uani 1 1 d . . . . .
C17 C 0.0255(2) 0.29964(19) 1.04448(16) 0.0405(6) Uani 1 1 d . . . . .
H17 H -0.000851 0.260986 1.080672 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0970(2) 0.3711(2) 1.07705(16) 0.0428(6) Uani 1 1 d . . . . .
H18 H 0.119307 0.380881 1.135169 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1362(2) 0.42811(19) 1.02569(16) 0.0396(6) Uani 1 1 d . . . . .
H19 H 0.185744 0.476492 1.049121 0.047 Uiso 1 1 calc R U . . .
C20 C 0.10450(17) 0.41633(16) 0.94002(15) 0.0307(5) Uani 1 1 d . . . . .
C21 C -0.0873(2) 0.20567(18) 0.92213(17) 0.0425(6) Uani 1 1 d . . . . .
H21 H -0.075206 0.188479 0.868174 0.051 Uiso 1 1 calc R U . . .
C22 C -0.0858(3) 0.1259(2) 0.9746(2) 0.0635(9) Uani 1 1 d . . . . .
H22A H -0.020916 0.110913 0.986300 0.095 Uiso 1 1 calc R U . . .
H22B H -0.133581 0.076355 0.944739 0.095 Uiso 1 1 calc R U . . .
H22C H -0.102027 0.139160 1.026648 0.095 Uiso 1 1 calc R U . . .
C23 C -0.1878(2) 0.2310(3) 0.9038(2) 0.0618(9) Uani 1 1 d . . . . .
H23A H -0.200815 0.250841 0.955263 0.093 Uiso 1 1 calc R U . . .
H23B H -0.237243 0.180135 0.879123 0.093 Uiso 1 1 calc R U . . .
H23C H -0.189570 0.278306 0.865364 0.093 Uiso 1 1 calc R U . . .
C24 C 0.15053(19) 0.47766(17) 0.88367(16) 0.0371(5) Uani 1 1 d . . . . .
H24 H 0.100239 0.477497 0.830975 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2356(3) 0.4442(2) 0.8625(2) 0.0574(8) Uani 1 1 d . . . . .
H25A H 0.287184 0.444883 0.912695 0.086 Uiso 1 1 calc R U . . .
H25B H 0.260771 0.481897 0.822639 0.086 Uiso 1 1 calc R U . . .
H25C H 0.213633 0.384206 0.838418 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1817(3) 0.5719(2) 0.9188(2) 0.0549(8) Uani 1 1 d . . . . .
H26A H 0.127580 0.590562 0.936016 0.082 Uiso 1 1 calc R U . . .
H26B H 0.200369 0.609878 0.876432 0.082 Uiso 1 1 calc R U . . .
H26C H 0.237176 0.575783 0.966446 0.082 Uiso 1 1 calc R U . . .
C27 C 0.11209(17) 0.07991(14) 0.68006(14) 0.0285(5) Uani 1 1 d . . . . .
C28 C 0.0724(2) 0.00275(16) 0.71221(15) 0.0339(5) Uani 1 1 d . . . . .
C29 C 0.1280(2) -0.06323(17) 0.72555(18) 0.0433(6) Uani 1 1 d . . . . .
H29 H 0.102809 -0.116814 0.746357 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2188(2) -0.05177(19) 0.7090(2) 0.0475(7) Uani 1 1 d . . . . .
H30 H 0.255360 -0.097398 0.718411 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2568(2) 0.02561(18) 0.67877(19) 0.0433(6) Uani 1 1 d . . . . .
H31 H 0.319379 0.032589 0.667785 0.052 Uiso 1 1 calc R U . . .
C32 C 0.20464(18) 0.09391(16) 0.66404(16) 0.0336(5) Uani 1 1 d . . . . .
C33 C -0.0274(2) -0.01006(17) 0.73041(17) 0.0395(6) Uani 1 1 d . . . . .
H33 H -0.045593 0.048907 0.732060 0.047 Uiso 1 1 calc R U . . .
C34 C -0.0275(3) -0.0482(3) 0.8142(2) 0.0673(10) Uani 1 1 d . . . . .
H34A H -0.016187 -0.108453 0.812864 0.101 Uiso 1 1 calc R U . . .
H34B H -0.090408 -0.047915 0.826980 0.101 Uiso 1 1 calc R U . . .
H34C H 0.024190 -0.012839 0.856713 0.101 Uiso 1 1 calc R U . . .
C35 C -0.1037(2) -0.0660(2) 0.6622(2) 0.0525(7) Uani 1 1 d . . . . .
H35A H -0.105166 -0.038312 0.609547 0.079 Uiso 1 1 calc R U . . .
H35B H -0.167536 -0.071499 0.674758 0.079 Uiso 1 1 calc R U . . .
H35C H -0.087391 -0.124207 0.658539 0.079 Uiso 1 1 calc R U . . .
C36 C 0.25093(19) 0.18074(17) 0.63660(18) 0.0371(5) Uani 1 1 d . . . . .
H36 H 0.197549 0.213375 0.613764 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3183(3) 0.2349(2) 0.7113(2) 0.0552(8) Uani 1 1 d . . . . .
H37A H 0.280939 0.244918 0.751466 0.083 Uiso 1 1 calc R U . . .
H37B H 0.347198 0.291253 0.693613 0.083 Uiso 1 1 calc R U . . .
H37C H 0.369828 0.203318 0.736761 0.083 Uiso 1 1 calc R U . . .
C38 C 0.3040(3) 0.1709(2) 0.5690(2) 0.0528(7) Uani 1 1 d . . . . .
H38A H 0.361345 0.145056 0.591338 0.079 Uiso 1 1 calc R U . . .
H38B H 0.324288 0.228532 0.548758 0.079 Uiso 1 1 calc R U . . .
H38C H 0.260472 0.132793 0.523415 0.079 Uiso 1 1 calc R U . . .
B1 B 0.59345(17) 0.28396(16) 0.32622(15) 0.0230(4) Uani 1 1 d . . . . .
C101 C 0.69812(15) 0.34905(14) 0.33301(13) 0.0225(4) Uani 1 1 d . . . . .
C102 C 0.77919(15) 0.32198(14) 0.31662(14) 0.0256(4) Uani 1 1 d . . . . .
H102 H 0.772780 0.263900 0.295188 0.031 Uiso 1 1 calc R U . . .
C103 C 0.86948(16) 0.37751(16) 0.33069(15) 0.0298(5) Uani 1 1 d . . . . .
C104 C 0.88329(17) 0.46171(16) 0.36380(17) 0.0349(5) Uani 1 1 d . . . . .
H104 H 0.945070 0.499109 0.373894 0.042 Uiso 1 1 calc R U . . .
C105 C 0.80391(17) 0.49013(15) 0.38193(15) 0.0303(5) Uani 1 1 d . . . . .
C106 C 0.71370(15) 0.43574(14) 0.36584(13) 0.0249(4) Uani 1 1 d . . . . .
H106 H 0.660408 0.457548 0.377310 0.030 Uiso 1 1 calc R U . . .
C107 C 0.95278(18) 0.34385(19) 0.30988(19) 0.0411(6) Uani 1 1 d . . . . .
C108 C 0.8185(2) 0.57918(18) 0.4225(2) 0.0508(8) Uani 1 1 d . . . . .
C109 C 0.50385(15) 0.33617(15) 0.29351(14) 0.0268(4) Uani 1 1 d . . . . .
C110 C 0.50862(16) 0.40062(16) 0.23606(15) 0.0297(5) Uani 1 1 d . . . . .
H110 H 0.566457 0.415895 0.217256 0.036 Uiso 1 1 calc R U . . .
C111 C 0.43123(18) 0.44340(16) 0.20530(16) 0.0338(5) Uani 1 1 d . . . . .
C112 C 0.34636(18) 0.42344(18) 0.23193(17) 0.0388(6) Uani 1 1 d . . . . .
H112 H 0.293934 0.453042 0.211992 0.047 Uiso 1 1 calc R U . . .
C113 C 0.33962(18) 0.35932(19) 0.28833(18) 0.0387(6) Uani 1 1 d . . . . .
C114 C 0.41613(16) 0.31568(16) 0.31768(16) 0.0318(5) Uani 1 1 d . . . . .
H114 H 0.408634 0.270759 0.355139 0.038 Uiso 1 1 calc R U . . .
C115 C 0.4421(2) 0.5127(2) 0.14464(19) 0.0481(7) Uani 1 1 d . . . . .
C116 C 0.2487(2) 0.3382(3) 0.3190(2) 0.0584(9) Uani 1 1 d . . . . .
C117 C 0.60029(15) 0.25338(14) 0.42123(14) 0.0244(4) Uani 1 1 d . . . . .
C118 C 0.57904(16) 0.30516(15) 0.48115(15) 0.0293(5) Uani 1 1 d . . . . .
H118 H 0.552798 0.355924 0.464866 0.035 Uiso 1 1 calc R U . . .
C119 C 0.59505(18) 0.28480(17) 0.56378(16) 0.0338(5) Uani 1 1 d . . . . .
C120 C 0.63280(19) 0.21140(18) 0.59047(16) 0.0364(5) Uani 1 1 d . . . . .
H120 H 0.642988 0.197153 0.646697 0.044 Uiso 1 1 calc R U . . .
C121 C 0.65533(18) 0.15924(16) 0.53263(15) 0.0320(5) Uani 1 1 d . . . . .
C122 C 0.63986(16) 0.18010(15) 0.45021(14) 0.0267(4) Uani 1 1 d . . . . .
H122 H 0.656690 0.143435 0.412216 0.032 Uiso 1 1 calc R U . . .
C123 C 0.5757(2) 0.3459(2) 0.62521(19) 0.0474(7) Uani 1 1 d . . . . .
C124 C 0.6972(2) 0.07996(19) 0.56010(18) 0.0443(6) Uani 1 1 d . . . . .
C125 C 0.57453(15) 0.20150(14) 0.25966(13) 0.0243(4) Uani 1 1 d . . . . .
C126 C 0.52115(16) 0.11920(15) 0.26859(14) 0.0281(4) Uani 1 1 d . . . . .
H126 H 0.495233 0.110233 0.315840 0.034 Uiso 1 1 calc R U . . .
C127 C 0.50471(17) 0.04994(16) 0.21056(15) 0.0322(5) Uani 1 1 d . . . . .
C128 C 0.54065(18) 0.06016(16) 0.14036(15) 0.0331(5) Uani 1 1 d . . . . .
H128 H 0.531042 0.012654 0.101389 0.040 Uiso 1 1 calc R U . . .
C129 C 0.59106(17) 0.14203(16) 0.12898(14) 0.0306(5) Uani 1 1 d . . . . .
C130 C 0.60648(16) 0.21101(15) 0.18670(14) 0.0265(4) Uani 1 1 d . . . . .
H130 H 0.639895 0.266607 0.176314 0.032 Uiso 1 1 calc R U . . .
C131 C 0.4475(2) -0.03656(19) 0.22432(19) 0.0467(7) Uani 1 1 d . . . . .
C132 C 0.6351(2) 0.1563(2) 0.05627(17) 0.0445(6) Uani 1 1 d . . . . .
F1 F 0.92941(17) 0.3043(2) 0.23512(13) 0.0903(9) Uani 1 1 d . . . . .
F2 F 1.02833(16) 0.40612(15) 0.3131(3) 0.1133(13) Uani 1 1 d . . . . .
F3 F 0.98310(14) 0.28372(14) 0.35923(13) 0.0604(5) Uani 1 1 d . . . . .
F4 F 0.8574(2) 0.64021(13) 0.3791(2) 0.1131(13) Uani 1 1 d . . . . .
F5 F 0.8808(3) 0.5867(2) 0.4949(2) 0.1476(18) Uani 1 1 d . . . . .
F6 F 0.73994(15) 0.60273(12) 0.43307(17) 0.0727(7) Uani 1 1 d . . . . .
F7 F 0.4409(3) 0.48005(18) 0.07237(16) 0.1168(13) Uani 1 1 d . . . . .
F8 F 0.52266(16) 0.57040(16) 0.16873(18) 0.0905(9) Uani 1 1 d . . . . .
F9 F 0.37072(17) 0.55869(16) 0.13165(17) 0.0830(7) Uani 1 1 d . . . . .
F10 F 0.17679(15) 0.2889(2) 0.26564(17) 0.0971(10) Uani 1 1 d . . . . .
F11 F 0.2148(2) 0.4096(2) 0.3311(3) 0.1390(16) Uani 1 1 d . . . . .
F12 F 0.25791(15) 0.2951(2) 0.38652(16) 0.0963(10) Uani 1 1 d . . . . .
F13 F 0.6437(2) 0.4132(2) 0.6460(3) 0.1472(18) Uani 1 1 d . . . . .
F14 F 0.49464(19) 0.37533(19) 0.59910(16) 0.0896(8) Uani 1 1 d . . . . .
F15 F 0.5633(3) 0.3085(2) 0.69294(17) 0.1267(14) Uani 1 1 d . . . . .
F16 F 0.63049(19) 0.00957(13) 0.55655(19) 0.0840(8) Uani 1 1 d . . . . .
F17 F 0.75694(16) 0.06101(13) 0.51503(12) 0.0594(5) Uani 1 1 d . . . . .
F18 F 0.7505(2) 0.09011(16) 0.63777(13) 0.0822(8) Uani 1 1 d . . . . .
F19 F 0.47191(18) -0.05861(13) 0.30223(12) 0.0701(6) Uani 1 1 d . . . . .
F20 F 0.4602(2) -0.10261(12) 0.18010(15) 0.0810(8) Uani 1 1 d . . . . .
F21 F 0.35338(16) -0.03658(17) 0.2076(2) 0.1017(10) Uani 1 1 d . . . . .
F22 F 0.73242(17) 0.1675(3) 0.07978(15) 0.1043(11) Uani 1 1 d . . . . .
F23 F 0.6204(2) 0.22776(17) 0.01981(16) 0.0931(9) Uani 1 1 d . . . . .
F24 F 0.6100(2) 0.09087(16) 0.00187(14) 0.0895(9) Uani 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
Rh1 N3 1.9422(17) . ?
Rh1 C1 1.954(2) . ?
Rh1 N1 2.0310(18) . ?
Rh1 N2 2.0417(18) . ?
N1 C6 1.306(3) . ?
N1 C15 1.437(3) . ?
N2 C12 1.301(3) . ?
N2 C27 1.451(3) . ?
N3 C11 1.345(3) . ?
N3 C7 1.348(3) . ?
N4 C1 1.150(3) . ?
N4 C2 1.463(3) . ?
C2 C3 1.455(6) . ?
C2 C5 1.470(6) . ?
C2 C4 1.500(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.475(3) . ?
C6 C13 1.494(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.479(3) . ?
C12 C14 1.495(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.404(3) . ?
C15 C16 1.404(3) . ?
C16 C17 1.390(4) . ?
C16 C21 1.519(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.522(4) . ?
C21 C22 1.525(4) . ?
C21 C23 1.531(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.524(4) . ?
C24 C25 1.527(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.401(4) . ?
C27 C28 1.401(3) . ?
C28 C29 1.399(4) . ?
C28 C33 1.518(4) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.520(4) . ?
C33 C35 1.522(4) . ?
C33 C34 1.525(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.525(4) . ?
C36 C37 1.527(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
B1 C125 1.633(3) . ?
B1 C109 1.636(3) . ?
B1 C101 1.639(3) . ?
B1 C117 1.646(3) . ?
C101 C102 1.393(3) . ?
C101 C106 1.411(3) . ?
C102 C103 1.395(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(4) . ?
C103 C107 1.501(3) . ?
C104 C105 1.392(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.385(3) . ?
C105 C108 1.495(4) . ?
C106 H106 0.9500 . ?
C107 F2 1.312(3) . ?
C107 F3 1.317(3) . ?
C107 F1 1.330(4) . ?
C108 F6 1.299(4) . ?
C108 F5 1.317(4) . ?
C108 F4 1.323(4) . ?
C109 C110 1.397(3) . ?
C109 C114 1.400(3) . ?
C110 C111 1.397(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.382(4) . ?
C111 C115 1.498(4) . ?
C112 C113 1.383(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(3) . ?
C113 C116 1.499(4) . ?
C114 H114 0.9500 . ?
C115 F7 1.301(4) . ?
C115 F8 1.311(4) . ?
C115 F9 1.332(4) . ?
C116 F12 1.308(4) . ?
C116 F10 1.315(5) . ?
C116 F11 1.323(4) . ?
C117 C118 1.401(3) . ?
C117 C122 1.404(3) . ?
C118 C119 1.393(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.384(4) . ?
C119 C123 1.499(4) . ?
C120 C121 1.388(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.392(3) . ?
C121 C124 1.497(4) . ?
C122 H122 0.9500 . ?
C123 F13 1.283(4) . ?
C123 F15 1.311(4) . ?
C123 F14 1.311(4) . ?
C124 F16 1.312(4) . ?
C124 F18 1.336(4) . ?
C124 F17 1.336(3) . ?
C125 C126 1.399(3) . ?
C125 C130 1.400(3) . ?
C126 C127 1.393(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.388(4) . ?
C127 C131 1.496(4) . ?
C128 C129 1.387(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(3) . ?
C129 C132 1.497(4) . ?
C130 H130 0.9500 . ?
C131 F21 1.320(4) . ?
C131 F20 1.324(4) . ?
C131 F19 1.330(4) . ?
C132 F23 1.299(4) . ?
C132 F24 1.300(3) . ?
C132 F22 1.344(4) . ?

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
N3 Rh1 C1 174.74(9) . . ?
N3 Rh1 N1 78.67(7) . . ?
C1 Rh1 N1 99.45(8) . . ?
N3 Rh1 N2 78.93(7) . . ?
C1 Rh1 N2 102.87(8) . . ?
N1 Rh1 N2 157.60(7) . . ?
C6 N1 C15 121.14(18) . . ?
C6 N1 Rh1 115.96(15) . . ?
C15 N1 Rh1 122.85(14) . . ?
C12 N2 C27 120.78(18) . . ?
C12 N2 Rh1 115.26(14) . . ?
C27 N2 Rh1 123.94(14) . . ?
C11 N3 C7 122.15(18) . . ?
C11 N3 Rh1 118.80(14) . . ?
C7 N3 Rh1 118.97(15) . . ?
C1 N4 C2 177.2(3) . . ?
N4 C1 Rh1 174.7(2) . . ?
C3 C2 N4 108.3(3) . . ?
C3 C2 C5 114.7(6) . . ?
N4 C2 C5 107.0(3) . . ?
C3 C2 C4 110.5(6) . . ?
N4 C2 C4 106.6(3) . . ?
C5 C2 C4 109.4(7) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 114.57(19) . . ?
N1 C6 C13 125.1(2) . . ?
C7 C6 C13 120.3(2) . . ?
N3 C7 C8 120.2(2) . . ?
N3 C7 C6 111.72(18) . . ?
C8 C7 C6 128.1(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N3 C11 C10 120.1(2) . . ?
N3 C11 C12 111.89(18) . . ?
C10 C11 C12 128.0(2) . . ?
N2 C12 C11 115.08(19) . . ?
N2 C12 C14 125.9(2) . . ?
C11 C12 C14 119.03(19) . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 123.2(2) . . ?
C20 C15 N1 119.3(2) . . ?
C16 C15 N1 117.3(2) . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 C21 122.4(2) . . ?
C15 C16 C21 120.5(2) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 116.7(2) . . ?
C19 C20 C24 121.2(2) . . ?
C15 C20 C24 122.1(2) . . ?
C16 C21 C22 113.3(3) . . ?
C16 C21 C23 110.9(3) . . ?
C22 C21 C23 110.5(3) . . ?
C16 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 113.1(2) . . ?
C20 C24 C25 110.8(2) . . ?
C26 C24 C25 110.8(3) . . ?
C20 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 122.9(2) . . ?
C32 C27 N2 119.5(2) . . ?
C28 C27 N2 117.4(2) . . ?
C29 C28 C27 117.2(2) . . ?
C29 C28 C33 121.0(2) . . ?
C27 C28 C33 121.8(2) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 117.2(2) . . ?
C31 C32 C36 120.1(2) . . ?
C27 C32 C36 122.6(2) . . ?
C28 C33 C35 111.3(2) . . ?
C28 C33 C34 112.0(3) . . ?
C35 C33 C34 110.9(3) . . ?
C28 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 113.5(2) . . ?
C32 C36 C37 109.6(2) . . ?
C38 C36 C37 111.2(3) . . ?
C32 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C37 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C125 B1 C109 105.39(17) . . ?
C125 B1 C101 112.67(17) . . ?
C109 B1 C101 110.56(17) . . ?
C125 B1 C117 112.81(18) . . ?
C109 B1 C117 112.35(17) . . ?
C101 B1 C117 103.24(16) . . ?
C102 C101 C106 115.66(19) . . ?
C102 C101 B1 123.95(19) . . ?
C106 C101 B1 120.01(18) . . ?
C101 C102 C103 122.0(2) . . ?
C101 C102 H102 119.0 . . ?
C103 C102 H102 119.0 . . ?
C104 C103 C102 121.3(2) . . ?
C104 C103 C107 120.0(2) . . ?
C102 C103 C107 118.8(2) . . ?
C103 C104 C105 117.9(2) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C106 C105 C104 120.7(2) . . ?
C106 C105 C108 120.4(2) . . ?
C104 C105 C108 118.9(2) . . ?
C105 C106 C101 122.3(2) . . ?
C105 C106 H106 118.8 . . ?
C101 C106 H106 118.8 . . ?
F2 C107 F3 106.8(3) . . ?
F2 C107 F1 107.4(3) . . ?
F3 C107 F1 103.9(3) . . ?
F2 C107 C103 112.4(2) . . ?
F3 C107 C103 113.1(2) . . ?
F1 C107 C103 112.7(2) . . ?
F6 C108 F5 107.5(3) . . ?
F6 C108 F4 106.0(3) . . ?
F5 C108 F4 104.6(3) . . ?
F6 C108 C105 115.1(2) . . ?
F5 C108 C105 111.7(3) . . ?
F4 C108 C105 111.3(3) . . ?
C110 C109 C114 116.1(2) . . ?
C110 C109 B1 121.7(2) . . ?
C114 C109 B1 122.2(2) . . ?
C109 C110 C111 122.2(2) . . ?
C109 C110 H110 118.9 . . ?
C111 C110 H110 118.9 . . ?
C112 C111 C110 120.4(2) . . ?
C112 C111 C115 120.3(2) . . ?
C110 C111 C115 119.3(2) . . ?
C111 C112 C113 118.4(2) . . ?
C111 C112 H112 120.8 . . ?
C113 C112 H112 120.8 . . ?
C112 C113 C114 121.1(2) . . ?
C112 C113 C116 119.0(2) . . ?
C114 C113 C116 120.0(3) . . ?
C113 C114 C109 121.8(2) . . ?
C113 C114 H114 119.1 . . ?
C109 C114 H114 119.1 . . ?
F7 C115 F8 107.5(3) . . ?
F7 C115 F9 105.4(3) . . ?
F8 C115 F9 105.6(3) . . ?
F7 C115 C111 112.1(3) . . ?
F8 C115 C111 112.7(2) . . ?
F9 C115 C111 113.0(3) . . ?
F12 C116 F10 104.5(3) . . ?
F12 C116 F11 108.6(4) . . ?
F10 C116 F11 104.3(3) . . ?
F12 C116 C113 114.4(2) . . ?
F10 C116 C113 112.8(3) . . ?
F11 C116 C113 111.5(3) . . ?
C118 C117 C122 115.5(2) . . ?
C118 C117 B1 121.9(2) . . ?
C122 C117 B1 122.10(19) . . ?
C119 C118 C117 122.3(2) . . ?
C119 C118 H118 118.8 . . ?
C117 C118 H118 118.8 . . ?
C120 C119 C118 121.0(2) . . ?
C120 C119 C123 119.6(2) . . ?
C118 C119 C123 119.3(2) . . ?
C119 C120 C121 118.0(2) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C120 C121 C122 120.8(2) . . ?
C120 C121 C124 119.0(2) . . ?
C122 C121 C124 120.1(2) . . ?
C121 C122 C117 122.4(2) . . ?
C121 C122 H122 118.8 . . ?
C117 C122 H122 118.8 . . ?
F13 C123 F15 107.6(4) . . ?
F13 C123 F14 106.7(3) . . ?
F15 C123 F14 102.5(3) . . ?
F13 C123 C119 112.6(2) . . ?
F15 C123 C119 113.1(3) . . ?
F14 C123 C119 113.6(3) . . ?
F16 C124 F18 106.5(3) . . ?
F16 C124 F17 106.8(3) . . ?
F18 C124 F17 105.2(3) . . ?
F16 C124 C121 112.9(3) . . ?
F18 C124 C121 112.4(2) . . ?
F17 C124 C121 112.6(2) . . ?
C126 C125 C130 115.6(2) . . ?
C126 C125 B1 123.1(2) . . ?
C130 C125 B1 121.16(19) . . ?
C127 C126 C125 122.3(2) . . ?
C127 C126 H126 118.9 . . ?
C125 C126 H126 118.9 . . ?
C128 C127 C126 120.9(2) . . ?
C128 C127 C131 119.7(2) . . ?
C126 C127 C131 119.4(2) . . ?
C129 C128 C127 117.8(2) . . ?
C129 C128 H128 121.1 . . ?
C127 C128 H128 121.1 . . ?
C128 C129 C130 121.0(2) . . ?
C128 C129 C132 120.3(2) . . ?
C130 C129 C132 118.6(2) . . ?
C129 C130 C125 122.3(2) . . ?
C129 C130 H130 118.8 . . ?
C125 C130 H130 118.8 . . ?
F21 C131 F20 107.2(3) . . ?
F21 C131 F19 106.1(3) . . ?
F20 C131 F19 105.0(3) . . ?
F21 C131 C127 112.2(3) . . ?
F20 C131 C127 113.7(3) . . ?
F19 C131 C127 112.2(2) . . ?
F23 C132 F24 109.4(3) . . ?
F23 C132 F22 103.2(3) . . ?
F24 C132 F22 104.5(3) . . ?
F23 C132 C129 113.5(3) . . ?
F24 C132 C129 114.3(2) . . ?
F22 C132 C129 110.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C6 C7 179.54(19) . . . . ?
Rh1 N1 C6 C7 -2.8(3) . . . . ?
C15 N1 C6 C13 -1.1(4) . . . . ?
Rh1 N1 C6 C13 176.63(19) . . . . ?
C11 N3 C7 C8 0.3(3) . . . . ?
Rh1 N3 C7 C8 176.94(16) . . . . ?
C11 N3 C7 C6 -179.68(19) . . . . ?
Rh1 N3 C7 C6 -3.1(2) . . . . ?
N1 C6 C7 N3 3.7(3) . . . . ?
C13 C6 C7 N3 -175.7(2) . . . . ?
N1 C6 C7 C8 -176.3(2) . . . . ?
C13 C6 C7 C8 4.3(4) . . . . ?
N3 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C9 -179.7(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C7 N3 C11 C10 -0.9(3) . . . . ?
Rh1 N3 C11 C10 -177.54(16) . . . . ?
C7 N3 C11 C12 178.57(19) . . . . ?
Rh1 N3 C11 C12 1.9(2) . . . . ?
C9 C10 C11 N3 0.8(3) . . . . ?
C9 C10 C11 C12 -178.6(2) . . . . ?
C27 N2 C12 C11 177.19(19) . . . . ?
Rh1 N2 C12 C11 -1.1(2) . . . . ?
C27 N2 C12 C14 -4.4(4) . . . . ?
Rh1 N2 C12 C14 177.35(19) . . . . ?
N3 C11 C12 N2 -0.5(3) . . . . ?
C10 C11 C12 N2 179.0(2) . . . . ?
N3 C11 C12 C14 -179.0(2) . . . . ?
C10 C11 C12 C14 0.4(4) . . . . ?
C6 N1 C15 C20 -80.8(3) . . . . ?
Rh1 N1 C15 C20 101.7(2) . . . . ?
C6 N1 C15 C16 104.2(3) . . . . ?
Rh1 N1 C15 C16 -73.3(2) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
N1 C15 C16 C17 175.9(2) . . . . ?
C20 C15 C16 C21 179.9(2) . . . . ?
N1 C15 C16 C21 -5.3(3) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C21 C16 C17 C18 -179.7(3) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C18 C19 C20 C24 -177.8(3) . . . . ?
C16 C15 C20 C19 -0.4(3) . . . . ?
N1 C15 C20 C19 -175.1(2) . . . . ?
C16 C15 C20 C24 176.8(2) . . . . ?
N1 C15 C20 C24 2.1(3) . . . . ?
C17 C16 C21 C22 -31.8(4) . . . . ?
C15 C16 C21 C22 149.6(3) . . . . ?
C17 C16 C21 C23 93.2(3) . . . . ?
C15 C16 C21 C23 -85.5(3) . . . . ?
C19 C20 C24 C26 -34.6(3) . . . . ?
C15 C20 C24 C26 148.4(2) . . . . ?
C19 C20 C24 C25 90.5(3) . . . . ?
C15 C20 C24 C25 -86.5(3) . . . . ?
C12 N2 C27 C32 82.0(3) . . . . ?
Rh1 N2 C27 C32 -99.9(2) . . . . ?
C12 N2 C27 C28 -102.9(3) . . . . ?
Rh1 N2 C27 C28 75.2(2) . . . . ?
C32 C27 C28 C29 -2.3(4) . . . . ?
N2 C27 C28 C29 -177.2(2) . . . . ?
C32 C27 C28 C33 178.9(2) . . . . ?
N2 C27 C28 C33 4.0(3) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C33 C28 C29 C30 179.9(3) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C27 -0.9(4) . . . . ?
C30 C31 C32 C36 175.6(3) . . . . ?
C28 C27 C32 C31 2.2(4) . . . . ?
N2 C27 C32 C31 177.0(2) . . . . ?
C28 C27 C32 C36 -174.3(2) . . . . ?
N2 C27 C32 C36 0.6(4) . . . . ?
C29 C28 C33 C35 -78.3(3) . . . . ?
C27 C28 C33 C35 100.5(3) . . . . ?
C29 C28 C33 C34 46.5(4) . . . . ?
C27 C28 C33 C34 -134.7(3) . . . . ?
C31 C32 C36 C38 45.0(4) . . . . ?
C27 C32 C36 C38 -138.6(3) . . . . ?
C31 C32 C36 C37 -80.0(3) . . . . ?
C27 C32 C36 C37 96.4(3) . . . . ?
C125 B1 C101 C102 -27.6(3) . . . . ?
C109 B1 C101 C102 -145.2(2) . . . . ?
C117 B1 C101 C102 94.4(2) . . . . ?
C125 B1 C101 C106 159.82(19) . . . . ?
C109 B1 C101 C106 42.2(3) . . . . ?
C117 B1 C101 C106 -78.2(2) . . . . ?
C106 C101 C102 C103 -0.9(3) . . . . ?
B1 C101 C102 C103 -173.8(2) . . . . ?
C101 C102 C103 C104 1.7(4) . . . . ?
C101 C102 C103 C107 -178.8(2) . . . . ?
C102 C103 C104 C105 -0.7(4) . . . . ?
C107 C103 C104 C105 179.9(2) . . . . ?
C103 C104 C105 C106 -1.0(4) . . . . ?
C103 C104 C105 C108 176.4(3) . . . . ?
C104 C105 C106 C101 1.9(4) . . . . ?
C108 C105 C106 C101 -175.5(2) . . . . ?
C102 C101 C106 C105 -0.9(3) . . . . ?
B1 C101 C106 C105 172.3(2) . . . . ?
C104 C103 C107 F2 -11.1(4) . . . . ?
C102 C103 C107 F2 169.5(3) . . . . ?
C104 C103 C107 F3 110.0(3) . . . . ?
C102 C103 C107 F3 -69.4(3) . . . . ?
C104 C103 C107 F1 -132.6(3) . . . . ?
C102 C103 C107 F1 48.0(3) . . . . ?
C106 C105 C108 F6 -6.3(4) . . . . ?
C104 C105 C108 F6 176.3(3) . . . . ?
C106 C105 C108 F5 116.6(4) . . . . ?
C104 C105 C108 F5 -60.8(4) . . . . ?
C106 C105 C108 F4 -126.9(3) . . . . ?
C104 C105 C108 F4 55.7(4) . . . . ?
C125 B1 C109 C110 -87.0(2) . . . . ?
C101 B1 C109 C110 35.1(3) . . . . ?
C117 B1 C109 C110 149.8(2) . . . . ?
C125 B1 C109 C114 89.4(2) . . . . ?
C101 B1 C109 C114 -148.6(2) . . . . ?
C117 B1 C109 C114 -33.9(3) . . . . ?
C114 C109 C110 C111 1.0(3) . . . . ?
B1 C109 C110 C111 177.6(2) . . . . ?
C109 C110 C111 C112 0.7(4) . . . . ?
C109 C110 C111 C115 179.2(2) . . . . ?
C110 C111 C112 C113 -1.1(4) . . . . ?
C115 C111 C112 C113 -179.6(3) . . . . ?
C111 C112 C113 C114 -0.1(4) . . . . ?
C111 C112 C113 C116 178.8(3) . . . . ?
C112 C113 C114 C109 1.8(4) . . . . ?
C116 C113 C114 C109 -177.1(3) . . . . ?
C110 C109 C114 C113 -2.2(4) . . . . ?
B1 C109 C114 C113 -178.8(2) . . . . ?
C112 C111 C115 F7 -109.2(4) . . . . ?
C110 C111 C115 F7 72.3(4) . . . . ?
C112 C111 C115 F8 129.3(3) . . . . ?
C110 C111 C115 F8 -49.2(4) . . . . ?
C112 C111 C115 F9 9.8(4) . . . . ?
C110 C111 C115 F9 -168.7(3) . . . . ?
C112 C113 C116 F12 -162.8(3) . . . . ?
C114 C113 C116 F12 16.1(5) . . . . ?
C112 C113 C116 F10 77.9(4) . . . . ?
C114 C113 C116 F10 -103.2(3) . . . . ?
C112 C113 C116 F11 -39.1(5) . . . . ?
C114 C113 C116 F11 139.8(3) . . . . ?
C125 B1 C117 C118 -155.04(19) . . . . ?
C109 B1 C117 C118 -36.1(3) . . . . ?
C101 B1 C117 C118 83.1(2) . . . . ?
C125 B1 C117 C122 33.6(3) . . . . ?
C109 B1 C117 C122 152.6(2) . . . . ?
C101 B1 C117 C122 -88.3(2) . . . . ?
C122 C117 C118 C119 -0.7(3) . . . . ?
B1 C117 C118 C119 -172.6(2) . . . . ?
C117 C118 C119 C120 -0.2(4) . . . . ?
C117 C118 C119 C123 176.7(2) . . . . ?
C118 C119 C120 C121 0.8(4) . . . . ?
C123 C119 C120 C121 -176.1(2) . . . . ?
C119 C120 C121 C122 -0.3(4) . . . . ?
C119 C120 C121 C124 179.4(2) . . . . ?
C120 C121 C122 C117 -0.7(4) . . . . ?
C124 C121 C122 C117 179.6(2) . . . . ?
C118 C117 C122 C121 1.1(3) . . . . ?
B1 C117 C122 C121 173.0(2) . . . . ?
C120 C119 C123 F13 98.8(4) . . . . ?
C118 C119 C123 F13 -78.1(4) . . . . ?
C120 C119 C123 F15 -23.5(4) . . . . ?
C118 C119 C123 F15 159.6(3) . . . . ?
C120 C119 C123 F14 -139.8(3) . . . . ?
C118 C119 C123 F14 43.2(4) . . . . ?
C120 C121 C124 F16 89.7(3) . . . . ?
C122 C121 C124 F16 -90.6(3) . . . . ?
C120 C121 C124 F18 -30.8(4) . . . . ?
C122 C121 C124 F18 148.9(3) . . . . ?
C120 C121 C124 F17 -149.3(3) . . . . ?
C122 C121 C124 F17 30.4(4) . . . . ?
C109 B1 C125 C126 -91.2(2) . . . . ?
C101 B1 C125 C126 148.1(2) . . . . ?
C117 B1 C125 C126 31.7(3) . . . . ?
C109 B1 C125 C130 84.8(2) . . . . ?
C101 B1 C125 C130 -35.9(3) . . . . ?
C117 B1 C125 C130 -152.27(19) . . . . ?
C130 C125 C126 C127 2.9(3) . . . . ?
B1 C125 C126 C127 179.1(2) . . . . ?
C125 C126 C127 C128 -0.4(4) . . . . ?
C125 C126 C127 C131 179.6(2) . . . . ?
C126 C127 C128 C129 -1.7(4) . . . . ?
C131 C127 C128 C129 178.3(2) . . . . ?
C127 C128 C129 C130 1.1(4) . . . . ?
C127 C128 C129 C132 177.5(2) . . . . ?
C128 C129 C130 C125 1.6(4) . . . . ?
C132 C129 C130 C125 -174.9(2) . . . . ?
C126 C125 C130 C129 -3.5(3) . . . . ?
B1 C125 C130 C129 -179.8(2) . . . . ?
C128 C127 C131 F21 -103.1(3) . . . . ?
C126 C127 C131 F21 76.9(3) . . . . ?
C128 C127 C131 F20 18.7(4) . . . . ?
C126 C127 C131 F20 -161.3(3) . . . . ?
C128 C127 C131 F19 137.6(3) . . . . ?
C126 C127 C131 F19 -42.4(4) . . . . ?
C128 C129 C132 F23 135.8(3) . . . . ?
C130 C129 C132 F23 -47.8(4) . . . . ?
C128 C129 C132 F24 9.2(4) . . . . ?
C130 C129 C132 F24 -174.3(3) . . . . ?
C128 C129 C132 F22 -108.7(3) . . . . ?
C130 C129 C132 F22 67.8(4) . . . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_EC031
_database_code_depnum_ccdc_archive 'CCDC 2242909'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 {[(NDipp)2(CMe)2(C5H3N)]Rh(CO)}[BArF4]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C32 H12 B F24, C34 H43 N3 O Rh'
_chemical_formula_sum            'C66 H55 B F24 N3 O Rh'
_chemical_formula_weight         1475.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.51400(10)
_cell_length_b                   17.74790(10)
_cell_length_c                   22.36880(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.1610(10)
_cell_angle_gamma                90
_cell_volume                     6741.75(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29449
_cell_measurement_theta_min      3.5550
_cell_measurement_theta_max      76.1530

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2984
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.031
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            48569
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.218
_diffrn_reflns_theta_max         76.188
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13941
_reflns_number_gt                12556
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0579P)²+6.5280P] 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         13941
_refine_ls_number_parameters     935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Rh1 Rh 0.63130(2) 0.68405(2) 0.05861(2) 0.02324(6) Uani 1 1 d . . . . .
N1 N 0.67168(11) 0.69846(11) 0.15167(9) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.62101(11) 0.70445(11) -0.03290(8) 0.0243(4) Uani 1 1 d . . . . .
N3 N 0.70812(10) 0.76589(11) 0.06206(9) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.56071(17) 0.60407(16) 0.05466(11) 0.0371(6) Uani 1 1 d . . . . .
O1 O 0.51792(16) 0.55544(15) 0.05217(11) 0.0636(7) Uani 1 1 d . . . . .
C2 C 0.72539(13) 0.75006(14) 0.16862(11) 0.0288(5) Uani 1 1 d . . . . .
C3 C 0.74854(13) 0.79004(13) 0.11761(11) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.80435(14) 0.84669(14) 0.12145(12) 0.0340(5) Uani 1 1 d . . . . .
H4 H 0.833694 0.864558 0.160338 0.041 Uiso 1 1 calc R U . . .
C5 C 0.81607(15) 0.87644(15) 0.06710(13) 0.0367(6) Uani 1 1 d . . . . .
H5 H 0.854052 0.915124 0.068851 0.044 Uiso 1 1 calc R U . . .
C6 C 0.77327(14) 0.85068(14) 0.01018(12) 0.0332(5) Uani 1 1 d . . . . .
H6 H 0.781335 0.871393 -0.026951 0.040 Uiso 1 1 calc R U . . .
C7 C 0.71841(13) 0.79393(13) 0.00884(11) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.66614(13) 0.75726(13) -0.04568(10) 0.0259(4) Uani 1 1 d . . . . .
C9 C 0.76367(17) 0.77032(17) 0.23399(12) 0.0399(6) Uani 1 1 d . . . . .
H9A H 0.735954 0.745225 0.261553 0.060 Uiso 1 1 calc R U . . .
H9B H 0.761330 0.825025 0.239239 0.060 Uiso 1 1 calc R U . . .
H9C H 0.818786 0.753985 0.244018 0.060 Uiso 1 1 calc R U . . .
C10 C 0.66812(15) 0.78149(15) -0.10915(12) 0.0346(5) Uani 1 1 d . . . . .
H10A H 0.717374 0.764515 -0.118148 0.052 Uiso 1 1 calc R U . . .
H10B H 0.664912 0.836558 -0.111923 0.052 Uiso 1 1 calc R U . . .
H10C H 0.623371 0.759322 -0.139077 0.052 Uiso 1 1 calc R U . . .
C11 C 0.64398(14) 0.65556(14) 0.19697(10) 0.0285(5) Uani 1 1 d . . . . .
C12 C 0.56984(15) 0.67379(16) 0.20636(11) 0.0340(5) Uani 1 1 d . . . . .
C13 C 0.54240(17) 0.62968(17) 0.24835(12) 0.0403(6) Uani 1 1 d . . . . .
H13 H 0.492296 0.640372 0.255636 0.048 Uiso 1 1 calc R U . . .
C14 C 0.58609(18) 0.57119(17) 0.27941(12) 0.0428(6) Uani 1 1 d . . . . .
H14 H 0.566239 0.542321 0.308035 0.051 Uiso 1 1 calc R U . . .
C15 C 0.65895(17) 0.55415(16) 0.26915(12) 0.0395(6) Uani 1 1 d . . . . .
H15 H 0.688750 0.513733 0.291091 0.047 Uiso 1 1 calc R U . . .
C16 C 0.68939(14) 0.59539(14) 0.22705(11) 0.0321(5) Uani 1 1 d . . . . .
C17 C 0.52059(17) 0.73861(19) 0.17309(13) 0.0449(7) Uani 1 1 d . . . . .
H17 H 0.549235 0.761062 0.143819 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4403(2) 0.7116(3) 0.13552(18) 0.0687(11) Uani 1 1 d . . . . .
H18A H 0.447631 0.675525 0.104213 0.103 Uiso 1 1 calc R U . . .
H18B H 0.409705 0.754767 0.115293 0.103 Uiso 1 1 calc R U . . .
H18C H 0.411956 0.687079 0.162961 0.103 Uiso 1 1 calc R U . . .
C19 C 0.5113(2) 0.7998(2) 0.21872(17) 0.0543(8) Uani 1 1 d . . . . .
H19A H 0.483179 0.779193 0.247904 0.081 Uiso 1 1 calc R U . . .
H19B H 0.481436 0.842061 0.196301 0.081 Uiso 1 1 calc R U . . .
H19C H 0.563473 0.817388 0.241278 0.081 Uiso 1 1 calc R U . . .
C20 C 0.76678(16) 0.57285(16) 0.21290(14) 0.0412(6) Uani 1 1 d . . . . .
H20 H 0.784775 0.615830 0.190868 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7550(2) 0.5046(3) 0.1701(2) 0.0764(13) Uani 1 1 d . . . . .
H21A H 0.804616 0.492836 0.159193 0.115 Uiso 1 1 calc R U . . .
H21B H 0.714341 0.515873 0.132555 0.115 Uiso 1 1 calc R U . . .
H21C H 0.738628 0.461233 0.191049 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8307(2) 0.5571(3) 0.2710(2) 0.0740(12) Uani 1 1 d . . . . .
H22A H 0.836421 0.600693 0.298566 0.111 Uiso 1 1 calc R U . . .
H22B H 0.880702 0.547680 0.259940 0.111 Uiso 1 1 calc R U . . .
H22C H 0.816289 0.512680 0.291828 0.111 Uiso 1 1 calc R U . . .
C23 C 0.56643(14) 0.66416(13) -0.08135(10) 0.0273(4) Uani 1 1 d . . . . .
C24 C 0.48700(15) 0.68424(15) -0.09294(12) 0.0351(5) Uani 1 1 d . . . . .
C25 C 0.43403(19) 0.6421(2) -0.13715(14) 0.0517(8) Uani 1 1 d . . . . .
H25 H 0.379619 0.654529 -0.146720 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4591(2) 0.5834(2) -0.16685(15) 0.0597(9) Uani 1 1 d . . . . .
H26 H 0.421945 0.555635 -0.196820 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5371(2) 0.56406(17) -0.15403(13) 0.0518(8) Uani 1 1 d . . . . .
H27 H 0.553013 0.522721 -0.175103 0.062 Uiso 1 1 calc R U . . .
C28 C 0.59398(18) 0.60387(15) -0.11050(11) 0.0367(6) Uani 1 1 d . . . . .
C29 C 0.45994(16) 0.74966(19) -0.05995(14) 0.0445(7) Uani 1 1 d . . . . .
H29 H 0.497956 0.754345 -0.018727 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3782(2) 0.7386(3) -0.04850(19) 0.0731(12) Uani 1 1 d . . . . .
H30A H 0.338295 0.742315 -0.087684 0.110 Uiso 1 1 calc R U . . .
H30B H 0.368568 0.777580 -0.020181 0.110 Uiso 1 1 calc R U . . .
H30C H 0.375148 0.688782 -0.030309 0.110 Uiso 1 1 calc R U . . .
C31 C 0.4628(3) 0.8235(2) -0.0942(2) 0.0728(12) Uani 1 1 d . . . . .
H31A H 0.515724 0.830653 -0.100578 0.109 Uiso 1 1 calc R U . . .
H31B H 0.450046 0.865417 -0.069898 0.109 Uiso 1 1 calc R U . . .
H31C H 0.424415 0.821715 -0.134285 0.109 Uiso 1 1 calc R U . . .
C32 C 0.6794(2) 0.57998(18) -0.09365(14) 0.0484(7) Uani 1 1 d . . . . .
H32 H 0.710745 0.624593 -0.074246 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6923(4) 0.5183(4) -0.0451(3) 0.123(3) Uani 1 1 d . . . . .
H33A H 0.670576 0.534409 -0.010745 0.184 Uiso 1 1 calc R U . . .
H33B H 0.748791 0.508651 -0.030039 0.184 Uiso 1 1 calc R U . . .
H33C H 0.665694 0.472184 -0.063325 0.184 Uiso 1 1 calc R U . . .
C34 C 0.7110(3) 0.5573(3) -0.1484(2) 0.0816(13) Uani 1 1 d . . . . .
H34A H 0.686042 0.510173 -0.165866 0.122 Uiso 1 1 calc R U . . .
H34B H 0.768106 0.550159 -0.134965 0.122 Uiso 1 1 calc R U . . .
H34C H 0.699199 0.597027 -0.179772 0.122 Uiso 1 1 calc R U . . .
B101 B 0.87995(14) 0.10736(14) 0.14784(11) 0.0238(5) Uani 1 1 d . . . . .
C101 C 0.79331(13) 0.07394(13) 0.11152(10) 0.0252(4) Uani 1 1 d . . . . .
C102 C 0.74352(13) 0.03906(14) 0.14349(11) 0.0289(5) Uani 1 1 d . . . . .
H102 H 0.758379 0.038376 0.187281 0.035 Uiso 1 1 calc R U . . .
C103 C 0.67280(14) 0.00530(15) 0.11304(13) 0.0348(5) Uani 1 1 d . . . . .
C104 C 0.64878(14) 0.00479(15) 0.04951(13) 0.0367(6) Uani 1 1 d . . . . .
H104 H 0.600420 -0.017925 0.028809 0.044 Uiso 1 1 calc R U . . .
C105 C 0.69731(15) 0.03840(16) 0.01693(12) 0.0352(5) Uani 1 1 d . . . . .
C106 C 0.76817(13) 0.07206(14) 0.04725(11) 0.0293(5) Uani 1 1 d . . . . .
H106 H 0.800300 0.094386 0.023493 0.035 Uiso 1 1 calc R U . . .
C107 C 0.62221(17) -0.0304(2) 0.15003(17) 0.0498(8) Uani 1 1 d . . . . .
C108 C 0.67255(18) 0.0395(2) -0.05227(14) 0.0507(8) Uani 1 1 d . . . . .
C109 C 0.87843(13) 0.14541(13) 0.21425(10) 0.0252(4) Uani 1 1 d . . . . .
C110 C 0.94638(14) 0.14794(13) 0.26281(11) 0.0281(5) Uani 1 1 d . . . . .
H110 H 0.993462 0.125728 0.257134 0.034 Uiso 1 1 calc R U . . .
C111 C 0.94718(15) 0.18177(14) 0.31883(12) 0.0318(5) Uani 1 1 d . . . . .
C112 C 0.88025(16) 0.21599(15) 0.32888(11) 0.0336(5) Uani 1 1 d . . . . .
H112 H 0.880238 0.237857 0.367640 0.040 Uiso 1 1 calc R U . . .
C113 C 0.81346(15) 0.21730(15) 0.28065(12) 0.0330(5) Uani 1 1 d . . . . .
C114 C 0.81268(14) 0.18255(14) 0.22473(11) 0.0296(5) Uani 1 1 d . . . . .
H114 H 0.765805 0.184180 0.192599 0.036 Uiso 1 1 calc R U . . .
C115 C 1.02102(19) 0.18069(19) 0.36948(14) 0.0458(7) Uani 1 1 d . . . . .
C116 C 0.74167(19) 0.2594(2) 0.28727(15) 0.0523(8) Uani 1 1 d . . . . .
C117 C 0.90980(13) 0.17489(13) 0.10914(10) 0.0246(4) Uani 1 1 d . . . . .
C118 C 0.85775(14) 0.22802(14) 0.07519(11) 0.0310(5) Uani 1 1 d . . . . .
H118 H 0.802957 0.222615 0.072103 0.037 Uiso 1 1 calc R U . . .
C119 C 0.88363(16) 0.28847(15) 0.04580(13) 0.0371(6) Uani 1 1 d . . . . .
C120 C 0.96258(16) 0.29916(15) 0.04931(12) 0.0356(5) Uani 1 1 d . . . . .
H120 H 0.980131 0.340151 0.028820 0.043 Uiso 1 1 calc R U . . .
C121 C 1.01545(14) 0.24823(14) 0.08365(11) 0.0304(5) Uani 1 1 d . . . . .
C122 C 0.98980(14) 0.18794(13) 0.11313(10) 0.0259(4) Uani 1 1 d . . . . .
H122 H 1.027712 0.154433 0.136773 0.031 Uiso 1 1 calc R U . . .
C123 C 0.8247(2) 0.3435(2) 0.01091(18) 0.0559(9) Uani 1 1 d . . . . .
C124 C 1.10097(16) 0.25855(18) 0.08849(12) 0.0391(6) Uani 1 1 d . . . . .
C125 C 0.93857(12) 0.03355(12) 0.15801(10) 0.0236(4) Uani 1 1 d . . . . .
C126 C 0.97901(13) 0.01109(13) 0.11421(10) 0.0252(4) Uani 1 1 d . . . . .
H126 H 0.973711 0.040287 0.077825 0.030 Uiso 1 1 calc R U . . .
C127 C 1.02672(13) -0.05264(13) 0.12226(11) 0.0279(5) Uani 1 1 d . . . . .
C128 C 1.03670(14) -0.09658(14) 0.17479(11) 0.0302(5) Uani 1 1 d . . . . .
H128 H 1.070272 -0.139391 0.180752 0.036 Uiso 1 1 calc R U . . .
C129 C 0.99635(14) -0.07629(13) 0.21831(11) 0.0289(5) Uani 1 1 d . . . . .
C130 C 0.94769(13) -0.01314(13) 0.20975(10) 0.0260(4) Uani 1 1 d . . . . .
H130 H 0.919755 -0.001358 0.239986 0.031 Uiso 1 1 calc R U . . .
C131 C 1.06721(17) -0.07423(16) 0.07305(13) 0.0402(6) Uani 1 1 d . . . . .
C132 C 1.00538(17) -0.12332(16) 0.27530(12) 0.0384(6) Uani 1 1 d . . . . .
F1 F 0.65927(16) -0.08450(18) 0.18725(16) 0.0689(8) Uani 0.823(4) 1 d . . P A 1
F2 F 0.5555(2) -0.0563(4) 0.1181(2) 0.153(3) Uani 0.823(4) 1 d . . P A 1
F3 F 0.6015(3) 0.01693(18) 0.1892(2) 0.1112(18) Uani 0.823(4) 1 d . . P A 1
F1A F 0.5995(9) -0.1001(7) 0.1221(8) 0.0689(8) Uani 0.177(4) 1 d . . P A 2
F2A F 0.5623(12) 0.000(2) 0.1462(11) 0.153(3) Uani 0.177(4) 1 d . . P A 2
F3A F 0.6553(13) -0.0488(11) 0.2024(12) 0.1112(18) Uani 0.177(4) 1 d . . P A 2
F4 F 0.6503(6) 0.1024(3) -0.07451(17) 0.207(5) Uani 0.820(4) 1 d . . P B 1
F5 F 0.72626(17) 0.0101(2) -0.07770(11) 0.0825(11) Uani 0.820(4) 1 d . . P B 1
F6 F 0.6141(2) -0.0088(4) -0.07362(14) 0.137(2) Uani 0.820(4) 1 d . . P B 1
F4A F 0.610(3) 0.0600(14) -0.0734(9) 0.207(5) Uani 0.180(4) 1 d . . P B 2
F5A F 0.7117(8) 0.0889(13) -0.0785(5) 0.0825(11) Uani 0.180(4) 1 d . . P B 2
F6A F 0.6724(12) -0.0205(16) -0.0789(7) 0.137(2) Uani 0.180(4) 1 d . . P B 2
F7 F 1.08579(14) 0.1799(3) 0.34962(13) 0.0922(13) Uani 0.893(4) 1 d . . P C 1
F8 F 1.0244(2) 0.1223(2) 0.40671(16) 0.1037(14) Uani 0.893(4) 1 d . . P C 1
F9 F 1.02788(16) 0.23984(19) 0.40679(13) 0.0842(11) Uani 0.893(4) 1 d . . P C 1
F7A F 1.0612(12) 0.118(2) 0.3673(11) 0.0922(13) Uani 0.107(4) 1 d . . P C 2
F8A F 1.0110(18) 0.1855(19) 0.4216(14) 0.1037(14) Uani 0.107(4) 1 d . . P C 2
F9A F 1.0692(16) 0.2257(16) 0.3600(11) 0.0842(11) Uani 0.107(4) 1 d . . P C 2
F10 F 0.73819(12) 0.26758(15) 0.34528(10) 0.0700(6) Uani 1 1 d . . . . .
F11 F 0.73993(19) 0.33006(16) 0.26458(16) 0.1001(10) Uani 1 1 d . . . . .
F12 F 0.67558(11) 0.22862(18) 0.25634(11) 0.0857(9) Uani 1 1 d . . . . .
F13 F 0.85127(19) 0.3867(2) -0.0276(2) 0.1053(17) Uani 0.847(6) 1 d . . P D 1
F14 F 0.7907(4) 0.3840(3) 0.0481(2) 0.0916(15) Uani 0.847(6) 1 d . . P D 1
F15 F 0.7606(2) 0.3083(2) -0.02606(17) 0.0851(11) Uani 0.847(6) 1 d . . P D 1
F13A F 0.8609(11) 0.4131(14) 0.0174(14) 0.1053(17) Uani 0.153(6) 1 d . . P D 2
F14A F 0.779(3) 0.3637(19) 0.0321(16) 0.0916(15) Uani 0.153(6) 1 d . . P D 2
F15A F 0.7955(13) 0.3241(13) -0.0409(11) 0.0851(11) Uani 0.153(6) 1 d . . P D 2
F16 F 1.14509(15) 0.19510(19) 0.1091(2) 0.0924(13) Uani 0.836(3) 1 d . . P E 1
F17 F 1.12028(12) 0.2752(2) 0.03776(10) 0.0666(8) Uani 0.836(3) 1 d . . P E 1
F18 F 1.13628(15) 0.3078(3) 0.13091(14) 0.0877(12) Uani 0.836(3) 1 d . . P E 1
F16A F 1.1196(7) 0.2124(10) 0.0497(10) 0.0924(13) Uani 0.164(3) 1 d . . P E 2
F17A F 1.1090(6) 0.3334(10) 0.0664(5) 0.0666(8) Uani 0.164(3) 1 d . . P E 2
F18A F 1.1362(9) 0.2503(15) 0.1361(8) 0.0877(12) Uani 0.164(3) 1 d . . P E 2
F19 F 1.12864(14) -0.11946(14) 0.09328(10) 0.0729(7) Uani 1 1 d . . . . .
F20 F 1.09309(11) -0.01481(11) 0.04708(9) 0.0526(4) Uani 1 1 d . . . . .
F21 F 1.01810(15) -0.11013(13) 0.02618(9) 0.0670(6) Uani 1 1 d . . . . .
F22 F 1.07444(15) -0.15839(17) 0.29169(12) 0.0684(8) Uani 0.892(3) 1 d . . P F
1
F23 F 1.0000(3) -0.08472(17) 0.32342(12) 0.1117(16) Uani 0.892(3) 1 d . . P F 1
F24 F 0.95496(19) -0.18003(19) 0.26657(14) 0.0973(13) Uani 0.892(3) 1 d . . P F
1
F22A F 1.0634(13) -0.1136(15) 0.3151(10) 0.0684(8) Uani 0.108(3) 1 d . . P F 2
F23A F 0.937(3) -0.1201(15) 0.2950(10) 0.1117(16) Uani 0.108(3) 1 d . . P F 2
F24A F 1.0131(18) -0.1874(16) 0.2729(12) 0.0973(13) Uani 0.108(3) 1 d . . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C1 1.870(3) . ?
Rh1 N3 1.9684(19) . ?
Rh1 N2 2.0427(19) . ?
Rh1 N1 2.0442(19) . ?
N1 C2 1.301(3) . ?
N1 C11 1.443(3) . ?
N2 C8 1.302(3) . ?
N2 C23 1.447(3) . ?
N3 C3 1.341(3) . ?
N3 C7 1.343(3) . ?
C1 O1 1.135(3) . ?
C2 C3 1.482(3) . ?
C2 C9 1.496(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.484(3) . ?
C8 C10 1.492(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.401(4) . ?
C11 C12 1.403(3) . ?
C12 C13 1.395(4) . ?
C12 C17 1.519(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 H15 0.9500 . ?
C16 C20 1.519(4) . ?
C17 C19 1.526(4) . ?
C17 C18 1.529(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.519(4) . ?
C20 C21 1.527(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.398(4) . ?
C23 C28 1.399(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.513(4) . ?
C25 C26 1.365(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.512(4) . ?
C29 C31 1.525(5) . ?
C29 C30 1.528(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.516(5) . ?
C32 C33 1.518(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B101 C117 1.637(3) . ?
B101 C109 1.638(3) . ?
B101 C125 1.646(3) . ?
B101 C101 1.646(3) . ?
C101 C106 1.397(3) . ?
C101 C102 1.400(3) . ?
C102 C103 1.394(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.380(4) . ?
C103 C107 1.494(4) . ?
C104 C105 1.383(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.395(3) . ?
C105 C108 1.502(4) . ?
C106 H106 0.9500 . ?
C107 F2A 1.17(3) . ?
C107 F3A 1.22(3) . ?
C107 F2 1.294(5) . ?
C107 F3 1.327(5) . ?
C107 F1 1.331(4) . ?
C107 F1A 1.398(17) . ?
C108 F4A 1.15(4) . ?
C108 F6A 1.22(2) . ?
C108 F4 1.245(5) . ?
C108 F5 1.320(4) . ?
C108 F6 1.331(5) . ?
C108 F5A 1.334(19) . ?
C109 C114 1.396(3) . ?
C109 C110 1.402(3) . ?
C110 C111 1.387(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.386(4) . ?
C111 C115 1.496(4) . ?
C112 C113 1.384(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.392(3) . ?
C113 C116 1.501(4) . ?
C114 H114 0.9500 . ?
C115 F9A 1.22(3) . ?
C115 F8A 1.22(4) . ?
C115 F7 1.316(4) . ?
C115 F8 1.321(4) . ?
C115 F7A 1.33(3) . ?
C115 F9 1.328(4) . ?
C116 F12 1.313(4) . ?
C116 F10 1.322(4) . ?
C116 F11 1.350(5) . ?
C117 C118 1.399(3) . ?
C117 C122 1.401(3) . ?
C118 C119 1.391(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.379(4) . ?
C119 C123 1.495(4) . ?
C120 C121 1.384(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.388(3) . ?
C121 C124 1.486(3) . ?
C122 H122 0.9500 . ?
C123 F14A 1.08(4) . ?
C123 F15A 1.20(2) . ?
C123 F13 1.319(4) . ?
C123 F14 1.343(6) . ?
C123 F15 1.372(6) . ?
C123 F13A 1.38(3) . ?
C124 F18A 1.102(19) . ?
C124 F16A 1.29(2) . ?
C124 F17 1.295(3) . ?
C124 F18 1.327(4) . ?
C124 F16 1.380(4) . ?
C124 F17A 1.436(16) . ?
C125 C126 1.400(3) . ?
C125 C130 1.400(3) . ?
C126 C127 1.391(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.385(3) . ?
C127 C131 1.498(3) . ?
C128 C129 1.383(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.393(3) . ?
C129 C132 1.499(3) . ?
C130 H130 0.9500 . ?
C131 F19 1.330(3) . ?
C131 F20 1.336(3) . ?
C131 F21 1.343(4) . ?
C132 F24A 1.15(3) . ?
C132 F22A 1.19(2) . ?
C132 F23 1.299(4) . ?
C132 F24 1.322(4) . ?
C132 F22 1.330(4) . ?
C132 F23A 1.37(4) . ?
F13A F14A 1.77(5) . ?
F22A F24A 1.73(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N3 178.10(11) . . ?
C1 Rh1 N2 101.07(9) . . ?
N3 Rh1 N2 78.49(8) . . ?
C1 Rh1 N1 101.71(9) . . ?
N3 Rh1 N1 78.75(8) . . ?
N2 Rh1 N1 157.22(8) . . ?
C2 N1 C11 120.67(19) . . ?
C2 N1 Rh1 115.47(16) . . ?
C11 N1 Rh1 123.86(15) . . ?
C8 N2 C23 121.10(19) . . ?
C8 N2 Rh1 115.99(15) . . ?
C23 N2 Rh1 122.91(14) . . ?
C3 N3 C7 123.2(2) . . ?
C3 N3 Rh1 118.24(16) . . ?
C7 N3 Rh1 118.52(15) . . ?
O1 C1 Rh1 179.8(3) . . ?
N1 C2 C3 115.3(2) . . ?
N1 C2 C9 125.0(2) . . ?
C3 C2 C9 119.7(2) . . ?
N3 C3 C4 119.5(2) . . ?
N3 C3 C2 112.2(2) . . ?
C4 C3 C2 128.3(2) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.4(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N3 C7 C6 119.5(2) . . ?
N3 C7 C8 112.1(2) . . ?
C6 C7 C8 128.4(2) . . ?
N2 C8 C7 114.9(2) . . ?
N2 C8 C10 125.0(2) . . ?
C7 C8 C10 120.1(2) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 122.8(2) . . ?
C16 C11 N1 119.4(2) . . ?
C12 C11 N1 117.8(2) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 C17 120.5(2) . . ?
C11 C12 C17 122.5(2) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 117.2(2) . . ?
C15 C16 C20 120.6(2) . . ?
C11 C16 C20 122.1(2) . . ?
C12 C17 C19 110.6(3) . . ?
C12 C17 C18 111.6(3) . . ?
C19 C17 C18 110.9(3) . . ?
C12 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C16 112.3(3) . . ?
C22 C20 C21 110.4(3) . . ?
C16 C20 C21 110.5(2) . . ?
C22 C20 H20 107.9 . . ?
C16 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 123.4(2) . . ?
C24 C23 N2 117.3(2) . . ?
C28 C23 N2 119.2(2) . . ?
C25 C24 C23 117.0(3) . . ?
C25 C24 C29 121.6(3) . . ?
C23 C24 C29 121.4(2) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 121.5(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 116.2(3) . . ?
C23 C28 C32 122.1(2) . . ?
C27 C28 C32 121.6(3) . . ?
C24 C29 C31 111.2(3) . . ?
C24 C29 C30 113.7(3) . . ?
C31 C29 C30 110.0(3) . . ?
C24 C29 H29 107.2 . . ?
C31 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 114.0(3) . . ?
C28 C32 C33 110.2(3) . . ?
C34 C32 C33 111.5(4) . . ?
C28 C32 H32 106.9 . . ?
C34 C32 H32 106.9 . . ?
C33 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C117 B101 C109 104.83(18) . . ?
C117 B101 C125 112.75(18) . . ?
C109 B101 C125 110.54(18) . . ?
C117 B101 C101 112.19(18) . . ?
C109 B101 C101 112.25(18) . . ?
C125 B101 C101 104.48(18) . . ?
C106 C101 C102 115.9(2) . . ?
C106 C101 B101 122.5(2) . . ?
C102 C101 B101 121.4(2) . . ?
C103 C102 C101 122.0(2) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C104 C103 C102 121.1(2) . . ?
C104 C103 C107 119.7(2) . . ?
C102 C103 C107 119.2(3) . . ?
C103 C104 C105 117.9(2) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C104 C105 C106 121.1(2) . . ?
C104 C105 C108 119.3(2) . . ?
C106 C105 C108 119.6(3) . . ?
C105 C106 C101 122.0(2) . . ?
C105 C106 H106 119.0 . . ?
C101 C106 H106 119.0 . . ?
F2A C107 F3A 113.8(13) . . ?
F2 C107 F3 103.4(4) . . ?
F2 C107 F1 109.0(4) . . ?
F3 C107 F1 102.4(4) . . ?
F2A C107 F1A 103.1(15) . . ?
F3A C107 F1A 102.1(11) . . ?
F2A C107 C103 114.0(10) . . ?
F3A C107 C103 116.1(9) . . ?
F2 C107 C103 115.0(3) . . ?
F3 C107 C103 113.0(3) . . ?
F1 C107 C103 112.8(3) . . ?
F1A C107 C103 105.7(6) . . ?
F4A C108 F6A 100.9(15) . . ?
F4 C108 F5 111.6(5) . . ?
F4 C108 F6 107.2(5) . . ?
F5 C108 F6 99.0(4) . . ?
F4A C108 F5A 99(2) . . ?
F6A C108 F5A 107.4(12) . . ?
F4A C108 C105 115.8(14) . . ?
F6A C108 C105 117.2(11) . . ?
F4 C108 C105 114.0(3) . . ?
F5 C108 C105 112.5(3) . . ?
F6 C108 C105 111.4(3) . . ?
F5A C108 C105 114.3(6) . . ?
C114 C109 C110 115.7(2) . . ?
C114 C109 B101 123.0(2) . . ?
C110 C109 B101 121.1(2) . . ?
C111 C110 C109 122.2(2) . . ?
C111 C110 H110 118.9 . . ?
C109 C110 H110 118.9 . . ?
C110 C111 C112 120.9(2) . . ?
C110 C111 C115 119.6(2) . . ?
C112 C111 C115 119.4(2) . . ?
C113 C112 C111 117.9(2) . . ?
C113 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
C112 C113 C114 120.9(2) . . ?
C112 C113 C116 120.0(2) . . ?
C114 C113 C116 119.0(2) . . ?
C113 C114 C109 122.2(2) . . ?
C113 C114 H114 118.9 . . ?
C109 C114 H114 118.9 . . ?
F9A C115 F8A 112.8(18) . . ?
F7 C115 F8 107.2(3) . . ?
F9A C115 F7A 98.5(18) . . ?
F8A C115 F7A 107.2(19) . . ?
F7 C115 F9 105.6(3) . . ?
F8 C115 F9 103.9(3) . . ?
F9A C115 C111 111.5(11) . . ?
F8A C115 C111 114.9(14) . . ?
F7 C115 C111 113.7(3) . . ?
F8 C115 C111 112.6(3) . . ?
F7A C115 C111 110.5(9) . . ?
F9 C115 C111 113.2(3) . . ?
F12 C116 F10 108.5(3) . . ?
F12 C116 F11 104.6(3) . . ?
F10 C116 F11 105.3(3) . . ?
F12 C116 C113 113.1(3) . . ?
F10 C116 C113 113.1(3) . . ?
F11 C116 C113 111.6(3) . . ?
C118 C117 C122 115.6(2) . . ?
C118 C117 B101 122.0(2) . . ?
C122 C117 B101 122.1(2) . . ?
C119 C118 C117 122.1(2) . . ?
C119 C118 H118 118.9 . . ?
C117 C118 H118 118.9 . . ?
C120 C119 C118 121.2(2) . . ?
C120 C119 C123 119.6(3) . . ?
C118 C119 C123 119.2(3) . . ?
C119 C120 C121 117.8(2) . . ?
C119 C120 H120 121.1 . . ?
C121 C120 H120 121.1 . . ?
C120 C121 C122 121.1(2) . . ?
C120 C121 C124 119.0(2) . . ?
C122 C121 C124 119.9(2) . . ?
C121 C122 C117 122.1(2) . . ?
C121 C122 H122 118.9 . . ?
C117 C122 H122 118.9 . . ?
F14A C123 F15A 109(2) . . ?
F13 C123 F14 112.0(4) . . ?
F13 C123 F15 103.8(4) . . ?
F14 C123 F15 101.3(4) . . ?
F14A C123 F13A 91(2) . . ?
F15A C123 F13A 115.9(14) . . ?
F14A C123 C119 118(2) . . ?
F15A C123 C119 113.2(10) . . ?
F13 C123 C119 114.3(3) . . ?
F14 C123 C119 112.3(3) . . ?
F15 C123 C119 112.0(3) . . ?
F13A C123 C119 106.8(8) . . ?
F18A C124 F16A 113.0(14) . . ?
F17 C124 F18 107.4(3) . . ?
F17 C124 F16 103.6(3) . . ?
F18 C124 F16 100.0(3) . . ?
F18A C124 F17A 112.1(14) . . ?
F16A C124 F17A 107.0(9) . . ?
F18A C124 C121 111.7(8) . . ?
F16A C124 C121 106.8(7) . . ?
F17 C124 C121 116.0(2) . . ?
F18 C124 C121 114.7(2) . . ?
F16 C124 C121 113.3(2) . . ?
F17A C124 C121 105.7(5) . . ?
C126 C125 C130 115.8(2) . . ?
C126 C125 B101 122.36(19) . . ?
C130 C125 B101 121.77(19) . . ?
C127 C126 C125 122.1(2) . . ?
C127 C126 H126 119.0 . . ?
C125 C126 H126 118.9 . . ?
C128 C127 C126 121.0(2) . . ?
C128 C127 C131 119.7(2) . . ?
C126 C127 C131 119.4(2) . . ?
C129 C128 C127 118.1(2) . . ?
C129 C128 H128 121.0 . . ?
C127 C128 H128 121.0 . . ?
C128 C129 C130 120.9(2) . . ?
C128 C129 C132 119.2(2) . . ?
C130 C129 C132 119.9(2) . . ?
C129 C130 C125 122.1(2) . . ?
C129 C130 H130 118.9 . . ?
C125 C130 H130 118.9 . . ?
F19 C131 F20 107.0(2) . . ?
F19 C131 F21 106.8(3) . . ?
F20 C131 F21 104.8(2) . . ?
F19 C131 C127 113.2(2) . . ?
F20 C131 C127 112.9(2) . . ?
F21 C131 C127 111.5(2) . . ?
F24A C132 F22A 95.2(17) . . ?
F23 C132 F24 110.0(3) . . ?
F23 C132 F22 105.3(3) . . ?
F24 C132 F22 102.4(3) . . ?
F24A C132 F23A 100.3(19) . . ?
F22A C132 F23A 113.9(17) . . ?
F24A C132 C129 120.0(13) . . ?
F22A C132 C129 116.7(10) . . ?
F23 C132 C129 113.4(2) . . ?
F24 C132 C129 111.8(2) . . ?
F22 C132 C129 113.2(2) . . ?
F23A C132 C129 109.3(9) . . ?
C123 F13A F14A 37.6(10) . . ?
C123 F14A F13A 51(2) . . ?
C132 F22A F24A 41.5(13) . . ?
C132 F24A F22A 43.3(11) . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.067


