# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xxh1_a
_audit_block_doi                 10.5517/ccdc.csd.cc21bzr4
_database_code_depnum_ccdc_archive 'CCDC 1887396'
loop_
_audit_author_name
_audit_author_address
'Tan Yan-Xi'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H29 F2 N4 O6 Rh'
_chemical_formula_weight         826.60

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5684(14)
_cell_length_b                   14.6714(16)
_cell_length_c                   21.923(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4042.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1555
_cell_measurement_theta_min      3.6540
_cell_measurement_theta_max      18.3960

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.482
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21508
_diffrn_reflns_av_unetI/netI     0.1948
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7803
_reflns_number_gt                3973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0572P)²] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7803
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.898
_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
Rh1 Rh 0.32189(7) 0.67067(6) 0.26050(4) 0.0392(3) Uani 1 1 d . . . . .
O002 O 0.3473(6) 0.6833(5) 0.0754(3) 0.052(2) Uani 1 1 d . . . . .
O003 O 0.4691(6) 0.6865(5) 0.3096(3) 0.0454(19) Uani 1 1 d . . . . .
N004 N 0.3843(8) 0.6844(6) 0.1745(4) 0.041(2) Uani 1 1 d . . . . .
N005 N 0.2542(7) 0.6725(9) 0.3460(4) 0.050(2) Uani 1 1 d . . . . .
O006 O 0.4173(7) 0.3299(6) 0.2212(3) 0.069(2) Uani 1 1 d . . . . .
H00A H 0.4550 0.2914 0.2029 0.103 Uiso 1 1 calc R U . . .
C007 C 0.1893(8) 0.6634(7) 0.2126(4) 0.033(2) Uani 1 1 d . . . . .
F008 F 0.7592(7) 0.7187(6) 0.1383(4) 0.090(3) Uani 1 1 d . . . . .
C009 C 0.2966(9) 0.8064(7) 0.2679(5) 0.050(3) Uani 1 1 d . . . . .
N00A N 0.3608(6) 0.5281(5) 0.2595(4) 0.039(2) Uani 1 1 d . . . . .
C00B C 0.1982(9) 0.6687(8) 0.1496(4) 0.040(3) Uani 1 1 d . . . . .
O00C O 0.2302(8) 0.7611(6) 0.4257(4) 0.069(3) Uani 1 1 d . . . . .
C00D C 0.4777(9) 0.6924(7) 0.1438(5) 0.037(3) Uani 1 1 d . . . . .
C00E C 0.3980(10) 0.4068(8) 0.1818(5) 0.045(3) Uani 1 1 d . . . . .
HH00 H 0.3705 0.3855 0.1419 0.054 Uiso 1 1 calc R U . . .
H1 H 0.4651 0.4404 0.1746 0.054 Uiso 1 1 calc R U . . .
C00F C 0.2347(10) 0.5228(9) 0.4016(6) 0.061(4) Uani 1 1 d . . . . .
H00F H 0.2397 0.4822 0.3680 0.073 Uiso 1 1 calc R U . . .
C00G C 0.3117(11) 0.6791(7) 0.1334(5) 0.045(3) Uani 1 1 d . . . . .
C00H C 0.5218(10) 0.4779(8) 0.3922(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.5075 0.4144 0.3907 0.058 Uiso 1 1 calc R U . . .
C00I C 0.5798(11) 0.7023(8) 0.1650(6) 0.057(4) Uani 1 1 d . . . . .
H00I H 0.5954 0.7036 0.2074 0.068 Uiso 1 1 calc R U . . .
F00J F 0.2239(12) 0.4011(7) 0.4680(4) 0.154(6) Uani 1 1 d . . . . .
C00K C 0.2383(10) 0.6159(10) 0.3945(6) 0.055(3) Uani 1 1 d . . . . .
C00L C 0.3100(11) 0.8738(7) 0.2258(6) 0.059(3) Uani 1 1 d . . . . .
H00L H 0.3281 0.8596 0.1848 0.071 Uiso 1 1 calc R U . . .
O00M O 0.6122(12) 0.3680(7) 0.4787(6) 0.132(6) Uani 1 1 d . . . . .
C00N C 0.5812(11) 0.5128(9) 0.4389(5) 0.060(4) Uani 1 1 d . . . . .
N00O N 0.6234(11) 0.4486(10) 0.4853(5) 0.085(4) Uani 1 1 d . . . . .
C00P C 0.3186(11) 0.4674(6) 0.2116(4) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.2907 0.5082 0.1787 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.4813(9) 0.5358(7) 0.3461(5) 0.042(3) Uani 1 1 d . . . . .
C00R C 0.1156(10) 0.6641(10) 0.1097(5) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.1288 0.6659 0.0670 0.070 Uiso 1 1 calc R U . . .
C00S C 0.4547(11) 0.6942(8) 0.0834(5) 0.051(3) Uani 1 1 d . . . . .
C00T C 0.2620(9) 0.8352(10) 0.3256(5) 0.053(3) Uani 1 1 d . . . . .
O00U O 0.6669(12) 0.4836(6) 0.5299(5) 0.121(5) Uani 1 1 d . . . . .
C00V C 0.4227(10) 0.4914(8) 0.2985(5) 0.055(3) Uani 1 1 d . . . . .
H00V H 0.4308 0.4272 0.2958 0.066 Uiso 1 1 calc R U . . .
C00W C 0.5035(9) 0.6326(7) 0.3501(5) 0.040(3) Uani 1 1 d . . . . .
C00X C 0.2452(13) 0.9225(10) 0.3426(7) 0.072(5) Uani 1 1 d . . . . .
H6 H 0.2237 0.9373 0.3829 0.087 Uiso 1 1 calc R U . . .
C00Y C 0.2500(10) 0.7576(9) 0.3663(5) 0.049(3) Uani 1 1 d . . . . .
C00Z C 0.1617(11) 0.3629(9) 0.1878(6) 0.058(3) Uani 1 1 d . . . . .
C010 C 0.0835(10) 0.6569(8) 0.2357(6) 0.062(3) Uani 1 1 d . . . . .
H010 H 0.0707 0.6544 0.2784 0.074 Uiso 1 1 calc R U . . .
C011 C 0.6022(13) 0.6085(8) 0.4424(6) 0.071(4) Uani 1 1 d . . . . .
HH01 H 0.6413 0.6331 0.4757 0.085 Uiso 1 1 calc R U . . .
C012 C 0.5655(10) 0.6628(9) 0.3979(5) 0.061(4) Uani 1 1 d . . . . .
H7 H 0.5834 0.7257 0.3994 0.073 Uiso 1 1 calc R U . . .
C013 C 0.2278(11) 0.6747(12) 0.4443(5) 0.072(4) Uani 1 1 d . . . . .
C014 C 0.2598(12) 0.9870(9) 0.3008(8) 0.076(4) Uani 1 1 d . . . . .
H014 H 0.2444 1.0486 0.3107 0.091 Uiso 1 1 calc R U . . .
C015 C 0.0128(13) 0.6568(10) 0.1308(7) 0.073(4) Uani 1 1 d . . . . .
H015 H -0.0460 0.6535 0.1037 0.088 Uiso 1 1 calc R U . . .
C016 C 0.2218(9) 0.4155(8) 0.2368(6) 0.056(3) Uani 1 1 d . . . . .
H01A H 0.2462 0.3724 0.2686 0.068 Uiso 1 1 calc R U . . .
H1A H 0.1727 0.4595 0.2563 0.068 Uiso 1 1 calc R U . . .
C017 C 0.6384(13) 0.7105(9) 0.0587(7) 0.075(4) Uani 1 1 d . . . . .
H8 H 0.6945 0.7172 0.0300 0.089 Uiso 1 1 calc R U . . .
C018 C -0.0009(10) 0.6543(10) 0.1942(7) 0.072(4) Uani 1 1 d . . . . .
H018 H -0.0712 0.6507 0.2099 0.086 Uiso 1 1 calc R U . . .
C019 C 0.6592(11) 0.7105(9) 0.1213(6) 0.061(4) Uani 1 1 d . . . . .
C01A C 0.0939(13) 0.4044(11) 0.1512(8) 0.087(5) Uani 1 1 d . . . . .
H9 H 0.0857 0.4684 0.1558 0.104 Uiso 1 1 calc R U . . .
C01B C 0.2218(14) 0.6382(13) 0.5039(7) 0.102(6) Uani 1 1 d . . . . .
H01B H 0.2222 0.6767 0.5387 0.123 Uiso 1 1 calc R U . . .
C01C C 0.2234(16) 0.4929(11) 0.4599(7) 0.106(7) Uani 1 1 d . . . . .
C01D C 0.5312(12) 0.7000(9) 0.0388(6) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.5134 0.6972 -0.0033 0.084 Uiso 1 1 calc R U . . .
C01E C 0.2962(11) 0.9661(8) 0.2446(8) 0.076(4) Uani 1 1 d . . . . .
H01E H 0.3130 1.0139 0.2170 0.091 Uiso 1 1 calc R U . . .
C01F C 0.1779(14) 0.2719(10) 0.1802(6) 0.077(4) Uani 1 1 d . . . . .
H12 H 0.2260 0.2410 0.2064 0.093 Uiso 1 1 calc R U . . .
C01G C 0.0355(16) 0.3630(15) 0.1079(9) 0.121(7) Uani 1 1 d . . . . .
H13 H -0.0136 0.3955 0.0832 0.146 Uiso 1 1 calc R U . . .
C01H C 0.2151(18) 0.5437(14) 0.5098(7) 0.127(8) Uani 1 1 d . . . . .
H01H H 0.2049 0.5163 0.5487 0.152 Uiso 1 1 calc R U . . .
C01I C 0.1256(15) 0.2238(12) 0.1350(9) 0.105(6) Uani 1 1 d . . . . .
H15 H 0.1404 0.1613 0.1275 0.126 Uiso 1 1 calc R U . . .
C01J C 0.0513(17) 0.2706(17) 0.1016(10) 0.122(7) Uani 1 1 d . . . . .
H16 H 0.0091 0.2380 0.0730 0.147 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 C007 1.973(10) . ?
Rh1 C009 2.023(10) . ?
Rh1 N004 2.053(8) . ?
Rh1 N005 2.058(8) . ?
Rh1 N00A 2.148(8) . ?
Rh1 O003 2.153(7) . ?
O002 C00G 1.350(11) . ?
O002 C00S 1.371(14) . ?
O003 C00W 1.264(12) . ?
N004 C00G 1.284(13) . ?
N004 C00D 1.357(13) . ?
N005 C00Y 1.326(15) . ?
N005 C00K 1.365(15) . ?
O006 C00E 1.442(12) . ?
C007 C00B 1.387(12) . ?
C007 C010 1.425(15) . ?
F008 C019 1.316(15) . ?
C009 C00L 1.363(14) . ?
C009 C00T 1.402(15) . ?
N00A C00V 1.276(13) . ?
N00A C00P 1.475(12) . ?
C00B C00R 1.360(14) . ?
C00B C00G 1.478(17) . ?
O00C C00Y 1.327(13) . ?
O00C C013 1.332(17) . ?
C00D C00S 1.356(15) . ?
C00D C00I 1.372(16) . ?
C00E C00P 1.488(15) . ?
C00F C01C 1.358(17) . ?
C00F C00K 1.375(17) . ?
C00H C00N 1.367(16) . ?
C00H C00Q 1.416(14) . ?
C00I C019 1.389(17) . ?
F00J C01C 1.358(16) . ?
C00K C013 1.397(17) . ?
C00L C01E 1.427(16) . ?
O00M N00O 1.199(14) . ?
C00N C011 1.430(16) . ?
C00N N00O 1.483(15) . ?
N00O O00U 1.233(13) . ?
C00P C016 1.538(16) . ?
C00Q C00V 1.433(15) . ?
C00Q C00W 1.449(14) . ?
C00R C015 1.376(18) . ?
C00S C01D 1.374(17) . ?
C00T C00X 1.350(17) . ?
C00T C00Y 1.454(17) . ?
C00W C012 1.380(14) . ?
C00X C014 1.329(19) . ?
C00Z C01A 1.318(19) . ?
C00Z C01F 1.360(16) . ?
C00Z C016 1.524(16) . ?
C010 C018 1.397(17) . ?
C011 C012 1.342(15) . ?
C013 C01B 1.414(19) . ?
C014 C01E 1.349(19) . ?
C015 C018 1.401(17) . ?
C017 C019 1.397(18) . ?
C017 C01D 1.425(19) . ?
C01A C01G 1.35(2) . ?
C01B C01H 1.39(2) . ?
C01C C01H 1.33(2) . ?
C01F C01I 1.383(19) . ?
C01G C01J 1.38(2) . ?
C01I C01J 1.37(2) . ?

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
C007 Rh1 C009 87.9(4) . . ?
C007 Rh1 N004 80.7(4) . . ?
C009 Rh1 N004 92.1(4) . . ?
C007 Rh1 N005 97.8(4) . . ?
C009 Rh1 N005 81.3(5) . . ?
N004 Rh1 N005 173.3(5) . . ?
C007 Rh1 N00A 97.7(4) . . ?
C009 Rh1 N00A 174.3(4) . . ?
N004 Rh1 N00A 89.9(3) . . ?
N005 Rh1 N00A 96.7(4) . . ?
C007 Rh1 O003 176.3(4) . . ?
C009 Rh1 O003 89.3(4) . . ?
N004 Rh1 O003 96.9(3) . . ?
N005 Rh1 O003 84.2(3) . . ?
N00A Rh1 O003 85.1(3) . . ?
C00G O002 C00S 102.2(9) . . ?
C00W O003 Rh1 125.2(7) . . ?
C00G N004 C00D 105.9(9) . . ?
C00G N004 Rh1 111.5(8) . . ?
C00D N004 Rh1 142.5(8) . . ?
C00Y N005 C00K 107.7(10) . . ?
C00Y N005 Rh1 109.5(8) . . ?
C00K N005 Rh1 139.7(10) . . ?
C00B C007 C010 115.6(10) . . ?
C00B C007 Rh1 117.3(7) . . ?
C010 C007 Rh1 127.0(8) . . ?
C00L C009 C00T 115.5(11) . . ?
C00L C009 Rh1 129.7(9) . . ?
C00T C009 Rh1 114.7(9) . . ?
C00V N00A C00P 116.2(9) . . ?
C00V N00A Rh1 122.8(7) . . ?
C00P N00A Rh1 120.9(7) . . ?
C00R C00B C007 125.2(11) . . ?
C00R C00B C00G 126.0(10) . . ?
C007 C00B C00G 108.8(9) . . ?
C00Y O00C C013 105.5(9) . . ?
C00S C00D N004 107.5(10) . . ?
C00S C00D C00I 121.8(11) . . ?
N004 C00D C00I 130.6(10) . . ?
O006 C00E C00P 108.5(9) . . ?
C01C C00F C00K 115.5(13) . . ?
N004 C00G O002 114.9(11) . . ?
N004 C00G C00B 121.6(9) . . ?
O002 C00G C00B 123.5(10) . . ?
C00N C00H C00Q 120.5(11) . . ?
C00D C00I C019 116.6(12) . . ?
N005 C00K C00F 134.2(12) . . ?
N005 C00K C013 104.3(12) . . ?
C00F C00K C013 121.5(12) . . ?
C009 C00L C01E 118.5(12) . . ?
C00H C00N C011 120.6(11) . . ?
C00H C00N N00O 118.1(12) . . ?
C011 C00N N00O 121.4(12) . . ?
O00M N00O O00U 123.8(12) . . ?
O00M N00O C00N 120.2(13) . . ?
O00U N00O C00N 115.9(13) . . ?
N00A C00P C00E 115.6(10) . . ?
N00A C00P C016 109.1(9) . . ?
C00E C00P C016 113.0(9) . . ?
C00H C00Q C00V 115.6(10) . . ?
C00H C00Q C00W 118.4(9) . . ?
C00V C00Q C00W 126.0(10) . . ?
C00B C00R C015 120.2(12) . . ?
C00D C00S O002 109.4(10) . . ?
C00D C00S C01D 123.3(13) . . ?
O002 C00S C01D 127.2(12) . . ?
C00X C00T C009 125.6(13) . . ?
C00X C00T C00Y 123.9(12) . . ?
C009 C00T C00Y 110.4(11) . . ?
N00A C00V C00Q 127.6(11) . . ?
O003 C00W C012 121.6(10) . . ?
O003 C00W C00Q 120.3(9) . . ?
C012 C00W C00Q 118.0(10) . . ?
C014 C00X C00T 117.7(13) . . ?
N005 C00Y O00C 111.9(11) . . ?
N005 C00Y C00T 121.8(11) . . ?
O00C C00Y C00T 126.2(11) . . ?
C01A C00Z C01F 118.4(14) . . ?
C01A C00Z C016 121.0(12) . . ?
C01F C00Z C016 120.6(14) . . ?
C018 C010 C007 118.6(11) . . ?
C012 C011 C00N 118.7(12) . . ?
C011 C012 C00W 123.8(12) . . ?
O00C C013 C00K 110.3(11) . . ?
O00C C013 C01B 130.2(14) . . ?
C00K C013 C01B 119.5(16) . . ?
C00X C014 C01E 120.9(13) . . ?
C00R C015 C018 116.8(13) . . ?
C00Z C016 C00P 113.0(10) . . ?
C019 C017 C01D 118.6(12) . . ?
C010 C018 C015 123.4(13) . . ?
F008 C019 C00I 119.9(12) . . ?
F008 C019 C017 117.2(12) . . ?
C00I C019 C017 122.9(13) . . ?
C00Z C01A C01G 124.9(16) . . ?
C01H C01B C013 117.8(15) . . ?
C01H C01C C00F 127.0(16) . . ?
C01H C01C F00J 116.6(14) . . ?
C00F C01C F00J 116.3(13) . . ?
C00S C01D C017 116.7(13) . . ?
C014 C01E C00L 121.4(13) . . ?
C00Z C01F C01I 121.2(16) . . ?
C01A C01G C01J 115.9(19) . . ?
C01C C01H C01B 118.4(15) . . ?
C01J C01I C01F 116.8(17) . . ?
C01I C01J C01G 122.5(18) . . ?

_refine_diff_density_max         1.029
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.086

_shelxl_version_number           2014/6


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.065 -0.014 0.078 169.9 3.1
2 -0.065 0.486 0.422 169.8 3.2
3 0.435 0.014 0.578 170.0 3.2
4 0.564 0.514 0.922 169.9 3.0
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_a_sqd
_audit_block_doi                 10.5517/ccdc.csd.cc21c6xk
_database_code_depnum_ccdc_archive 'CCDC 1887618'
loop_
_audit_author_name
_audit_author_address
'Tan Yan-Xi'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-29 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H29 F2 N4 O6 Rh'
_chemical_formula_weight         826.60

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'
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      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                   12.66958(11)
_cell_length_b                   14.47355(14)
_cell_length_c                   21.3120(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3908.07(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    11319
_cell_measurement_theta_min      3.4610
_cell_measurement_theta_max      73.4700

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    4.054
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14703
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.691
_diffrn_reflns_theta_max         73.427
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7641
_reflns_number_gt                7576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0729P)²+40.0381P] 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 3290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7641
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      0.341
_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 0.73221(2) 0.75827(2) 0.82504(2) 0.01163(6) Uani 1 1 d . . . . .
F1 F 0.29682(15) 0.82217(15) 0.95619(10) 0.0301(5) Uani 1 1 d . . . . .
F2 F 0.94072(17) 0.40189(14) 0.74340(10) 0.0317(5) Uani 1 1 d . . . . .
O1 O 0.71198(18) 0.88361(15) 0.99705(10) 0.0206(5) Uani 1 1 d . . . . .
O2 O 0.91464(16) 0.75892(16) 0.66770(9) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.73099(18) 0.62457(13) 0.86856(9) 0.0171(4) Uani 1 1 d . . . . .
O4 O 0.3992(2) 0.36963(19) 0.99226(12) 0.0329(6) Uani 1 1 d . . . . .
O5 O 0.2977(2) 0.43672(19) 0.92408(13) 0.0330(6) Uani 1 1 d . . . . .
O6 O 0.36895(19) 0.80021(17) 0.77132(13) 0.0317(6) Uani 1 1 d . . . . .
H6A H 0.3272 0.8399 0.7831 0.047 Uiso 1 1 calc R U . . .
N1 N 0.6721(2) 0.81551(18) 0.90585(12) 0.0149(5) Uani 1 1 d . . . . .
N2 N 0.8135(2) 0.71748(17) 0.74873(11) 0.0155(5) Uani 1 1 d . . . . .
N3 N 0.58398(19) 0.71876(17) 0.78243(11) 0.0136(5) Uani 1 1 d . . . . .
N4 N 0.3856(2) 0.4237(2) 0.94684(13) 0.0241(6) Uani 1 1 d . . . . .
C1 C 0.5470(2) 0.5892(2) 0.85388(14) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.7505(2) 0.8815(2) 0.78238(14) 0.0152(6) Uani 1 1 d . . . . .
C3 C 0.8695(2) 0.7891(2) 0.86891(14) 0.0153(6) Uani 1 1 d . . . . .
C4 C 0.8562(2) 0.8326(2) 0.92735(15) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.9408(3) 0.8566(2) 0.96611(16) 0.0214(7) Uani 1 1 d . . . . .
H5A H 0.9290 0.8848 1.0047 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4249(3) 0.8841(2) 1.02386(17) 0.0258(7) Uani 1 1 d . . . . .
H6B H 0.3720 0.8993 1.0522 0.031 Uiso 1 1 calc R U . . .
C7 C 1.0580(3) 0.7948(2) 0.88864(16) 0.0214(7) Uani 1 1 d . . . . .
H7A H 1.1264 0.7824 0.8752 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7469(2) 0.84436(19) 0.94326(13) 0.0176(6) Uani 1 1 d . . . . .
C9 C 0.8035(3) 1.0416(2) 0.71299(16) 0.0243(7) Uani 1 1 d . . . . .
H9A H 0.8203 1.0948 0.6906 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6492(2) 0.5768(2) 0.88213(14) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.9729(2) 0.7698(2) 0.85082(14) 0.0187(6) Uani 1 1 d . . . . .
H11A H 0.9852 0.7398 0.8129 0.022 Uiso 1 1 calc R U . . .
C12 C 0.8683(2) 0.5494(2) 0.75249(15) 0.0194(6) Uani 1 1 d . . . . .
H12A H 0.8264 0.5307 0.7860 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8671(2) 0.6388(2) 0.72935(14) 0.0172(6) Uani 1 1 d . . . . .
C14 C 0.7463(3) 0.5367(2) 0.59590(15) 0.0266(7) Uani 1 1 d . . . . .
H14A H 0.7980 0.4984 0.5790 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6592(3) 0.5045(2) 0.92786(16) 0.0242(7) Uani 1 1 d . . . . .
H15A H 0.7256 0.4918 0.9444 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4718(3) 0.8164(2) 0.92155(15) 0.0195(6) Uani 1 1 d . . . . .
H16A H 0.4516 0.7888 0.8840 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9987(3) 0.5146(2) 0.67148(18) 0.0269(7) Uani 1 1 d . . . . .
H17A H 1.0420 0.4705 0.6528 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4758(3) 0.4705(2) 0.92169(14) 0.0196(6) Uani 1 1 d . . . . .
C19 C 0.5768(2) 0.8349(2) 0.93639(14) 0.0161(6) Uani 1 1 d . . . . .
C20 C 0.7443(3) 1.0476(2) 0.76794(15) 0.0231(7) Uani 1 1 d . . . . .
H20A H 0.7224 1.1052 0.7822 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9303(2) 0.6647(2) 0.67885(16) 0.0198(6) Uani 1 1 d . . . . .
C22 C 0.6025(3) 0.8774(2) 0.99314(15) 0.0202(6) Uani 1 1 d . . . . .
C23 C 0.5257(2) 0.6524(2) 0.80194(14) 0.0151(6) Uani 1 1 d . . . . .
H23A H 0.4625 0.6435 0.7806 0.018 Uiso 1 1 calc R U . . .
C24 C 0.8110(3) 0.8777(2) 0.72635(15) 0.0189(6) Uani 1 1 d . . . . .
C25 C 0.5065(2) 0.7150(2) 0.67253(15) 0.0192(6) Uani 1 1 d . . . . .
H25A H 0.4471 0.6779 0.6863 0.023 Uiso 1 1 calc R U . . .
H25B H 0.4816 0.7559 0.6396 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6646(3) 0.6863(2) 0.60394(16) 0.0266(7) Uani 1 1 d . . . . .
H26A H 0.6630 0.7485 0.5929 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5901(3) 0.6520(2) 0.64580(14) 0.0194(6) Uani 1 1 d . . . . .
C28 C 1.0423(3) 0.8377(2) 0.94615(16) 0.0231(7) Uani 1 1 d . . . . .
H28A H 1.0997 0.8538 0.9711 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5752(3) 0.4538(2) 0.94789(16) 0.0245(7) Uani 1 1 d . . . . .
H29A H 0.5838 0.4087 0.9785 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5456(2) 0.7735(2) 0.72788(14) 0.0166(6) Uani 1 1 d . . . . .
H30A H 0.6060 0.8093 0.7125 0.020 Uiso 1 1 calc R U . . .
C31 C 0.7411(3) 0.6293(2) 0.57858(16) 0.0296(7) Uani 1 1 d . . . . .
H31A H 0.7892 0.6529 0.5498 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5956(3) 0.5594(2) 0.66248(15) 0.0239(7) Uani 1 1 d . . . . .
H32A H 0.5462 0.5353 0.6902 0.029 Uiso 1 1 calc R U . . .
C33 C 0.7173(2) 0.9689(2) 0.80185(15) 0.0189(6) Uani 1 1 d . . . . .
H33A H 0.6767 0.9746 0.8380 0.023 Uiso 1 1 calc R U . . .
C34 C 0.8447(2) 0.7851(2) 0.71273(14) 0.0175(6) Uani 1 1 d . . . . .
C35 C 0.4631(3) 0.8431(2) 0.75007(17) 0.0226(7) Uani 1 1 d . . . . .
H35A H 0.4926 0.8798 0.7839 0.027 Uiso 1 1 calc R U . . .
H35B H 0.4462 0.8847 0.7158 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5297(3) 0.9030(2) 1.03770(16) 0.0251(7) Uani 1 1 d . . . . .
H36A H 0.5496 0.9314 1.0750 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9358(3) 0.4906(2) 0.72214(17) 0.0248(7) Uani 1 1 d . . . . .
C38 C 0.4620(3) 0.5351(2) 0.87409(14) 0.0179(6) Uani 1 1 d . . . . .
H38A H 0.3960 0.5424 0.8556 0.021 Uiso 1 1 calc R U . . .
C39 C 0.6741(3) 0.5022(2) 0.63839(17) 0.0268(7) Uani 1 1 d . . . . .
H39A H 0.6779 0.4407 0.6509 0.032 Uiso 1 1 calc R U . . .
C40 C 0.4001(3) 0.8421(2) 0.96699(16) 0.0227(7) Uani 1 1 d . . . . .
C41 C 0.9973(3) 0.6043(3) 0.64856(17) 0.0256(7) Uani 1 1 d . . . . .
H41A H 1.0390 0.6226 0.6148 0.031 Uiso 1 1 calc R U . . .
C42 C 0.8373(3) 0.9562(2) 0.69188(15) 0.0223(7) Uani 1 1 d . . . . .
H42A H 0.8768 0.9513 0.6553 0.027 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 N2 2.014(2) . ?
Rh1 C2 2.015(3) . ?
Rh1 C3 2.025(3) . ?
Rh1 N1 2.057(3) . ?
Rh1 O3 2.1460(19) . ?
Rh1 N3 2.163(2) . ?
F1 C40 1.359(4) . ?
F2 C37 1.363(4) . ?
O1 C8 1.354(3) . ?
O1 C22 1.392(4) . ?
O2 C34 1.360(4) . ?
O2 C21 1.398(4) . ?
O3 C10 1.279(4) . ?
O4 N4 1.256(4) . ?
O5 N4 1.229(4) . ?
O6 C35 1.419(4) . ?
O6 H6A 0.8200 . ?
N1 C8 1.307(4) . ?
N1 C19 1.400(4) . ?
N2 C34 1.305(4) . ?
N2 C13 1.388(4) . ?
N3 C23 1.281(4) . ?
N3 C30 1.488(4) . ?
N4 C18 1.432(4) . ?
C1 C38 1.399(4) . ?
C1 C10 1.440(4) . ?
C1 C23 1.462(4) . ?
C2 C33 1.396(4) . ?
C2 C24 1.421(4) . ?
C3 C11 1.393(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.397(5) . ?
C4 C8 1.436(4) . ?
C5 C28 1.382(5) . ?
C5 H5A 0.9300 . ?
C6 C36 1.387(5) . ?
C6 C40 1.392(5) . ?
C6 H6B 0.9300 . ?
C7 C28 1.389(5) . ?
C7 C11 1.394(4) . ?
C7 H7A 0.9300 . ?
C9 C42 1.382(5) . ?
C9 C20 1.394(5) . ?
C9 H9A 0.9300 . ?
C10 C15 1.436(4) . ?
C11 H11A 0.9300 . ?
C12 C37 1.369(5) . ?
C12 C13 1.386(5) . ?
C12 H12A 0.9300 . ?
C13 C21 1.393(5) . ?
C14 C39 1.381(5) . ?
C14 C31 1.392(5) . ?
C14 H14A 0.9300 . ?
C15 C29 1.361(5) . ?
C15 H15A 0.9300 . ?
C16 C40 1.379(5) . ?
C16 C19 1.394(5) . ?
C16 H16A 0.9300 . ?
C17 C37 1.386(5) . ?
C17 C41 1.387(5) . ?
C17 H17A 0.9300 . ?
C18 C38 1.390(4) . ?
C18 C29 1.399(5) . ?
C19 C22 1.395(5) . ?
C20 C33 1.392(4) . ?
C20 H20A 0.9300 . ?
C21 C41 1.380(5) . ?
C22 C36 1.375(5) . ?
C23 H23A 0.9300 . ?
C24 C42 1.393(4) . ?
C24 C34 1.436(4) . ?
C25 C27 1.509(4) . ?
C25 C30 1.534(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.383(5) . ?
C26 C27 1.391(5) . ?
C26 H26A 0.9300 . ?
C27 C32 1.387(5) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C35 1.528(4) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9300 . ?
C32 C39 1.392(5) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?

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
N2 Rh1 C2 80.59(11) . . ?
N2 Rh1 C3 89.89(11) . . ?
C2 Rh1 C3 85.10(12) . . ?
N2 Rh1 N1 169.60(10) . . ?
C2 Rh1 N1 93.66(11) . . ?
C3 Rh1 N1 80.95(11) . . ?
N2 Rh1 O3 95.07(9) . . ?
C2 Rh1 O3 173.67(10) . . ?
C3 Rh1 O3 90.32(10) . . ?
N1 Rh1 O3 89.92(9) . . ?
N2 Rh1 N3 91.58(10) . . ?
C2 Rh1 N3 98.29(10) . . ?
C3 Rh1 N3 176.48(11) . . ?
N1 Rh1 N3 97.84(10) . . ?
O3 Rh1 N3 86.37(9) . . ?
C8 O1 C22 104.3(2) . . ?
C34 O2 C21 104.1(2) . . ?
C10 O3 Rh1 126.2(2) . . ?
C35 O6 H6A 109.5 . . ?
C8 N1 C19 106.1(2) . . ?
C8 N1 Rh1 111.8(2) . . ?
C19 N1 Rh1 142.1(2) . . ?
C34 N2 C13 107.0(3) . . ?
C34 N2 Rh1 114.2(2) . . ?
C13 N2 Rh1 137.0(2) . . ?
C23 N3 C30 117.7(2) . . ?
C23 N3 Rh1 124.2(2) . . ?
C30 N3 Rh1 118.09(18) . . ?
O5 N4 O4 121.6(3) . . ?
O5 N4 C18 120.1(3) . . ?
O4 N4 C18 118.3(3) . . ?
C38 C1 C10 119.6(3) . . ?
C38 C1 C23 116.2(3) . . ?
C10 C1 C23 124.1(3) . . ?
C33 C2 C24 116.6(3) . . ?
C33 C2 Rh1 129.3(2) . . ?
C24 C2 Rh1 114.0(2) . . ?
C11 C3 C4 116.6(3) . . ?
C11 C3 Rh1 129.4(2) . . ?
C4 C3 Rh1 113.9(2) . . ?
C3 C4 C5 122.9(3) . . ?
C3 C4 C8 112.2(3) . . ?
C5 C4 C8 124.8(3) . . ?
C28 C5 C4 118.9(3) . . ?
C28 C5 H5A 120.6 . . ?
C4 C5 H5A 120.6 . . ?
C36 C6 C40 119.2(3) . . ?
C36 C6 H6B 120.4 . . ?
C40 C6 H6B 120.4 . . ?
C28 C7 C11 121.0(3) . . ?
C28 C7 H7A 119.5 . . ?
C11 C7 H7A 119.5 . . ?
N1 C8 O1 114.5(3) . . ?
N1 C8 C4 121.1(3) . . ?
O1 C8 C4 124.4(3) . . ?
C42 C9 C20 119.7(3) . . ?
C42 C9 H9A 120.1 . . ?
C20 C9 H9A 120.1 . . ?
O3 C10 C1 124.6(3) . . ?
O3 C10 C15 118.4(3) . . ?
C1 C10 C15 117.0(3) . . ?
C3 C11 C7 121.0(3) . . ?
C3 C11 H11A 119.5 . . ?
C7 C11 H11A 119.5 . . ?
C37 C12 C13 114.8(3) . . ?
C37 C12 H12A 122.6 . . ?
C13 C12 H12A 122.6 . . ?
N2 C13 C12 131.7(3) . . ?
N2 C13 C21 106.9(3) . . ?
C12 C13 C21 121.4(3) . . ?
C39 C14 C31 119.4(3) . . ?
C39 C14 H14A 120.3 . . ?
C31 C14 H14A 120.3 . . ?
C29 C15 C10 122.5(3) . . ?
C29 C15 H15A 118.8 . . ?
C10 C15 H15A 118.8 . . ?
C40 C16 C19 114.7(3) . . ?
C40 C16 H16A 122.7 . . ?
C19 C16 H16A 122.7 . . ?
C37 C17 C41 120.1(3) . . ?
C37 C17 H17A 119.9 . . ?
C41 C17 H17A 119.9 . . ?
C38 C18 C29 121.4(3) . . ?
C38 C18 N4 119.4(3) . . ?
C29 C18 N4 119.1(3) . . ?
C16 C19 N1 132.8(3) . . ?
C16 C19 C22 120.3(3) . . ?
N1 C19 C22 106.8(3) . . ?
C33 C20 C9 121.1(3) . . ?
C33 C20 H20A 119.4 . . ?
C9 C20 H20A 119.4 . . ?
C41 C21 C13 123.0(3) . . ?
C41 C21 O2 128.8(3) . . ?
C13 C21 O2 108.2(3) . . ?
C36 C22 O1 127.5(3) . . ?
C36 C22 C19 124.1(3) . . ?
O1 C22 C19 108.3(3) . . ?
N3 C23 C1 127.5(3) . . ?
N3 C23 H23A 116.2 . . ?
C1 C23 H23A 116.2 . . ?
C42 C24 C2 122.7(3) . . ?
C42 C24 C34 125.7(3) . . ?
C2 C24 C34 111.5(3) . . ?
C27 C25 C30 113.4(2) . . ?
C27 C25 H25A 108.9 . . ?
C30 C25 H25A 108.9 . . ?
C27 C25 H25B 108.9 . . ?
C30 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C31 C26 C27 120.9(3) . . ?
C31 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C32 C27 C26 118.3(3) . . ?
C32 C27 C25 121.5(3) . . ?
C26 C27 C25 120.2(3) . . ?
C5 C28 C7 119.6(3) . . ?
C5 C28 H28A 120.2 . . ?
C7 C28 H28A 120.2 . . ?
C15 C29 C18 119.0(3) . . ?
C15 C29 H29A 120.5 . . ?
C18 C29 H29A 120.5 . . ?
N3 C30 C35 109.4(2) . . ?
N3 C30 C25 114.4(2) . . ?
C35 C30 C25 112.4(2) . . ?
N3 C30 H30A 106.7 . . ?
C35 C30 H30A 106.7 . . ?
C25 C30 H30A 106.7 . . ?
C26 C31 C14 120.3(3) . . ?
C26 C31 H31A 119.8 . . ?
C14 C31 H31A 119.8 . . ?
C27 C32 C39 121.1(3) . . ?
C27 C32 H32A 119.5 . . ?
C39 C32 H32A 119.5 . . ?
C20 C33 C2 120.9(3) . . ?
C20 C33 H33A 119.5 . . ?
C2 C33 H33A 119.5 . . ?
N2 C34 O2 113.8(3) . . ?
N2 C34 C24 119.4(3) . . ?
O2 C34 C24 126.6(3) . . ?
O6 C35 C30 112.6(3) . . ?
O6 C35 H35A 109.1 . . ?
C30 C35 H35A 109.1 . . ?
O6 C35 H35B 109.1 . . ?
C30 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C22 C36 C6 116.2(3) . . ?
C22 C36 H36A 121.9 . . ?
C6 C36 H36A 121.9 . . ?
F2 C37 C12 117.2(3) . . ?
F2 C37 C17 118.0(3) . . ?
C12 C37 C17 124.8(3) . . ?
C18 C38 C1 120.2(3) . . ?
C18 C38 H38A 119.9 . . ?
C1 C38 H38A 119.9 . . ?
C14 C39 C32 120.0(3) . . ?
C14 C39 H39A 120.0 . . ?
C32 C39 H39A 120.0 . . ?
F1 C40 C16 117.2(3) . . ?
F1 C40 C6 117.3(3) . . ?
C16 C40 C6 125.5(3) . . ?
C21 C41 C17 115.9(3) . . ?
C21 C41 H41A 122.1 . . ?
C17 C41 H41A 122.1 . . ?
C9 C42 C24 118.9(3) . . ?
C9 C42 H42A 120.5 . . ?
C24 C42 H42A 120.5 . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.006 0.250 0.500 329 78 ' '
2 -0.028 0.750 1.000 328 78 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



####################################################################### 
# 
# 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_a_sqd_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc21bzs5
_database_code_depnum_ccdc_archive 'CCDC 1887397'
loop_
_audit_author_name
_audit_author_address
'Tan Yan-Xi'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2018-12-26 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H62 B2 Cl2 F12 N8 O4 Rh2'
_chemical_formula_weight         1737.73

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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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           1
_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'

_cell_length_a                   12.7903(3)
_cell_length_b                   14.1652(5)
_cell_length_c                   15.7100(6)
_cell_angle_alpha                108.488(3)
_cell_angle_beta                 108.523(3)
_cell_angle_gamma                104.203(3)
_cell_volume                     2362.39(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    17391
_cell_measurement_theta_min      3.8700
_cell_measurement_theta_max      73.3990

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.2215(1)
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.939
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41371
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         73.724
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             17661
_reflns_number_gt                15892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.932

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.2000P)²] 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     SHELXL
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 6805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17661
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.2581
_refine_ls_wR_factor_gt          0.2490
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.127
_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
Rh1 Rh 0.63005(5) 0.58201(5) 0.80295(4) 0.0315(2) Uani 1 1 d . . . . .
Rh2 Rh 0.19151(6) 0.27893(5) 0.25593(5) 0.0357(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7202(9) 1.3787(8) 0.4635(8) 0.129(3) Uani 1 1 d D U . . .
Cl2 Cl 0.7931(10) 1.2069(9) 0.4168(8) 0.155(4) Uani 1 1 d D U . . .
F1 F 0.3729(9) 0.7817(9) 1.0420(9) 0.079(3) Uani 1 1 d . . . . .
F2 F 0.8575(11) 0.6773(13) 0.5247(7) 0.102(5) Uani 1 1 d . . . . .
F3 F -0.3066(9) 0.2978(9) 0.2045(8) 0.072(3) Uani 1 1 d . . . . .
F4 F 0.4850(10) 0.0234(9) 0.4051(7) 0.067(3) Uani 1 1 d . . . . .
F5 F 0.1315(17) 0.4573(15) 0.6328(12) 0.117(5) Uani 1 1 d D U . . .
F6 F 0.1726(15) 0.5825(12) 0.5659(13) 0.107(5) Uani 1 1 d D U . . .
F7 F 0.2926(13) 0.487(2) 0.591(2) 0.188(12) Uani 1 1 d D U . . .
F8 F 0.1097(19) 0.4090(14) 0.4803(12) 0.133(7) Uani 1 1 d D U . . .
F9 F 0.1016(10) -0.0308(9) 0.0732(10) 0.085(4) Uani 1 1 d . . . . .
F10 F 0.1529(10) -0.1559(11) -0.0184(10) 0.086(3) Uani 1 1 d . . . . .
F11 F 0.057(2) -0.2031(13) 0.0610(13) 0.130(7) Uani 1 1 d . . . . .
F12 F -0.0383(10) -0.1793(11) -0.0622(11) 0.107(5) Uani 1 1 d . . . . .
O1 O 0.3026(7) 0.4011(7) 0.7663(7) 0.0410(18) Uani 1 1 d . . . . .
O2 O 0.9628(8) 0.5863(8) 0.8444(7) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.1601(10) 0.5665(8) 0.3714(7) 0.051(2) Uani 1 1 d . . . . .
O4 O 0.3335(11) 0.1157(9) 0.0875(8) 0.054(2) Uani 1 1 d . . . . .
N1 N 0.4733(9) 0.5352(8) 0.8174(7) 0.0311(18) Uani 1 1 d . . . . .
N2 N 0.7881(9) 0.6016(8) 0.7889(7) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.1177(9) 0.3916(8) 0.2954(7) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.2803(9) 0.1879(9) 0.2097(8) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.5514(10) 0.6415(8) 0.6972(7) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.5567 0.6093 0.6410 0.043 Uiso 1 1 calc R U . . .
H5B H 0.4743 0.6247 0.6834 0.043 Uiso 1 1 calc R U . . .
N6 N 0.6999(10) 0.7552(9) 0.8979(8) 0.040(2) Uani 1 1 d . . . . .
H6AA H 0.6939 0.7655 0.9547 0.048 Uiso 1 1 calc R U . . .
H6B H 0.7768 0.7848 0.9120 0.048 Uiso 1 1 calc R U . . .
N7 N 0.1991(9) 0.2459(8) 0.3839(7) 0.038(2) Uani 1 1 d . . . . .
H7A H 0.2735 0.2552 0.4199 0.045 Uiso 1 1 calc R U . . .
H7B H 0.1788 0.2923 0.4221 0.045 Uiso 1 1 calc R U . . .
N8 N 0.0301(11) 0.1324(9) 0.1879(8) 0.043(2) Uani 1 1 d . . . . .
H8A H -0.0308 0.1405 0.1480 0.052 Uiso 1 1 calc R U . . .
H8B H 0.0413 0.0769 0.1513 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5600(10) 0.4276(9) 0.7086(8) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.6038(11) 0.3675(10) 0.6495(9) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.6775 0.4024 0.6524 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5424(13) 0.2587(11) 0.5872(10) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.5747 0.2225 0.5488 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4308(11) 0.2020(10) 0.5812(10) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.3903 0.1285 0.5406 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3851(16) 0.2555(13) 0.6346(11) 0.047(4) Uani 1 1 d . . . . .
H5 H 0.3112 0.2191 0.6305 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4466(10) 0.3672(9) 0.6981(8) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.4056(11) 0.4338(10) 0.7584(9) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.3012(10) 0.4917(9) 0.8328(8) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.2183(13) 0.5064(16) 0.8679(10) 0.061(4) Uani 1 1 d . . . . .
H9 H 0.1461 0.4499 0.8446 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2442(15) 0.6065(17) 0.9382(15) 0.069(5) Uani 1 1 d . . . . .
H10 H 0.1878 0.6193 0.9609 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3503(13) 0.6855(12) 0.9740(13) 0.057(4) Uani 1 1 d . . . . .
C12 C 0.4386(12) 0.6810(12) 0.9420(10) 0.041(3) Uani 1 1 d . . . . .
H12 H 0.5097 0.7398 0.9679 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4121(10) 0.5788(11) 0.8659(9) 0.036(2) Uani 1 1 d . . . . .
C14 C 0.7121(10) 0.5431(8) 0.9102(8) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.6764(12) 0.5179(11) 0.9772(10) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.6017 0.5146 0.9741 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7537(14) 0.4968(12) 1.0521(11) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.7253 0.4743 1.0929 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8621(14) 0.5083(13) 1.0639(10) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.9114 0.4988 1.1158 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9055(13) 0.5345(12) 1.0008(12) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.9823 0.5402 1.0086 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8322(10) 0.5523(9) 0.9254(8) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.8605(11) 0.5792(10) 0.8537(9) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.9515(13) 0.6125(12) 0.7648(10) 0.050(3) Uani 1 1 d . . . . .
C22 C 1.0345(14) 0.6245(16) 0.7244(12) 0.065(5) Uani 1 1 d . . . . .
H22 H 1.1055 0.6148 0.7489 0.078 Uiso 1 1 calc R U . . .
C23 C 1.002(2) 0.6525(18) 0.6440(17) 0.071(5) Uani 1 1 d . . . . .
H23 H 1.0540 0.6689 0.6158 0.085 Uiso 1 1 calc R U . . .
C24 C 0.8882(16) 0.6540(18) 0.6093(12) 0.074(6) Uani 1 1 d . . . . .
C25 C 0.8102(14) 0.6447(15) 0.6509(10) 0.060(4) Uani 1 1 d . . . . .
H25 H 0.7389 0.6541 0.6266 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8423(12) 0.6211(12) 0.7298(10) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.3416(12) 0.4132(10) 0.3300(8) 0.038(3) Uani 1 1 d . . . . .
C28 C 0.4566(13) 0.4203(13) 0.3497(12) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.4729 0.3588 0.3282 0.061 Uiso 1 1 calc R U . . .
C29 C 0.5515(15) 0.5262(12) 0.4050(11) 0.051(3) Uani 1 1 d . . . . .
H29 H 0.6296 0.5320 0.4178 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5314(15) 0.6167(13) 0.4387(10) 0.059(4) Uani 1 1 d . . . . .
H30 H 0.5937 0.6842 0.4742 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4234(15) 0.6065(12) 0.4201(11) 0.048(4) Uani 1 1 d . . . . .
H31 H 0.4106 0.6699 0.4425 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3208(13) 0.5086(10) 0.3687(9) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.2009(13) 0.4916(12) 0.3470(9) 0.047(3) Uani 1 1 d . . . . .
C34 C 0.0331(13) 0.5074(11) 0.3294(9) 0.045(3) Uani 1 1 d . . . . .
C35 C -0.0550(11) 0.5467(12) 0.3373(10) 0.045(3) Uani 1 1 d . . . . .
H35 H -0.0358 0.6203 0.3701 0.054 Uiso 1 1 calc R U . . .
C36 C -0.1694(17) 0.4750(15) 0.2958(13) 0.061(4) Uani 1 1 d . . . . .
H36 H -0.2302 0.4972 0.3022 0.074 Uiso 1 1 calc R U . . .
C37 C -0.1919(14) 0.3685(14) 0.2442(11) 0.055(3) Uani 1 1 d . . . . .
C38 C -0.1078(16) 0.3302(16) 0.2391(12) 0.057(4) Uani 1 1 d . . . . .
H38 H -0.1281 0.2565 0.2060 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0100(12) 0.4009(11) 0.2834(9) 0.041(3) Uani 1 1 d . . . . .
C40 C 0.1690(12) 0.2919(9) 0.1284(9) 0.042(3) Uani 1 1 d . . . . .
C41 C 0.1113(14) 0.3498(12) 0.0859(9) 0.046(3) Uani 1 1 d . . . . .
H41 H 0.0842 0.3959 0.1218 0.056 Uiso 1 1 calc R U . . .
C42 C 0.0942(14) 0.3378(13) -0.0115(12) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.0485 0.3693 -0.0427 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1490(18) 0.2763(16) -0.0606(12) 0.068(5) Uani 1 1 d . . . . .
H43 H 0.1440 0.2737 -0.1218 0.082 Uiso 1 1 calc R U . . .
C44 C 0.2069(16) 0.2226(13) -0.0220(11) 0.060(4) Uani 1 1 d . . . . .
H44 H 0.2394 0.1815 -0.0563 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2177(13) 0.2299(11) 0.0729(11) 0.050(3) Uani 1 1 d . . . . .
C46 C 0.2751(13) 0.1770(10) 0.1230(10) 0.044(3) Uani 1 1 d . . . . .
C47 C 0.3780(15) 0.0844(11) 0.1623(11) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.450(2) 0.0236(16) 0.1656(13) 0.068(5) Uani 1 1 d . . . . .
H48 H 0.4754 0.0032 0.1155 0.082 Uiso 1 1 calc R U . . .
C49 C 0.483(3) -0.0044(17) 0.2398(15) 0.093(8) Uani 1 1 d . . . . .
H49 H 0.5238 -0.0503 0.2416 0.112 Uiso 1 1 calc R U . . .
C50 C 0.4478(16) 0.0454(13) 0.3213(10) 0.054(4) Uani 1 1 d . . . . .
C51 C 0.3823(12) 0.1099(11) 0.3224(10) 0.044(3) Uani 1 1 d . . . . .
H51 H 0.3633 0.1381 0.3749 0.053 Uiso 1 1 calc R U . . .
C52 C 0.3477(12) 0.1288(10) 0.2384(10) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.6113(15) 0.7594(11) 0.7361(10) 0.047(3) Uani 1 1 d . . . . .
H53 H 0.6890 0.7756 0.7334 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6327(12) 0.8069(9) 0.8472(9) 0.037(2) Uani 1 1 d . . . . .
H54 H 0.5543 0.7860 0.8480 0.044 Uiso 1 1 calc R U . . .
C55 C 0.5377(16) 0.8066(11) 0.6753(11) 0.054(4) Uani 1 1 d . . . . .
C56 C 0.4200(15) 0.7909(15) 0.6581(12) 0.060(4) Uani 1 1 d . . . . .
H56 H 0.3845 0.7576 0.6898 0.072 Uiso 1 1 calc R U . . .
C57 C 0.3571(18) 0.8245(16) 0.5951(16) 0.071(5) Uani 1 1 d . . . . .
H57 H 0.2752 0.8017 0.5762 0.085 Uiso 1 1 calc R U . . .
C58 C 0.403(2) 0.8876(16) 0.5579(15) 0.070(5) Uani 1 1 d . . . . .
H58 H 0.3594 0.9165 0.5217 0.084 Uiso 1 1 calc R U . . .
C59 C 0.525(3) 0.9075(17) 0.5778(16) 0.092(8) Uani 1 1 d . . . . .
H59 H 0.5629 0.9493 0.5526 0.110 Uiso 1 1 calc R U . . .
C60 C 0.5892(14) 0.8650(13) 0.6346(12) 0.055(4) Uani 1 1 d . . . . .
H60 H 0.6679 0.8766 0.6450 0.066 Uiso 1 1 calc R U . . .
C61 C 0.6901(13) 0.9285(12) 0.8984(11) 0.048(3) Uani 1 1 d . . . . .
C62 C 0.636(2) 0.9941(14) 0.9413(13) 0.069(5) Uani 1 1 d . . . . .
H62 H 0.5620 0.9635 0.9402 0.082 Uiso 1 1 calc R U . . .
C63 C 0.693(2) 1.1003(17) 0.9830(17) 0.076(5) Uani 1 1 d . . . . .
H63 H 0.6568 1.1423 1.0108 0.091 Uiso 1 1 calc R U . . .
C64 C 0.802(2) 1.1533(12) 0.9886(12) 0.069(5) Uani 1 1 d . . . . .
H64 H 0.8367 1.2283 1.0198 0.083 Uiso 1 1 calc R U . . .
C65 C 0.8603(17) 1.0923(13) 0.9461(13) 0.066(5) Uani 1 1 d . . . . .
H65 H 0.9330 1.1261 0.9468 0.079 Uiso 1 1 calc R U . . .
C66 C 0.8051(15) 0.9803(12) 0.9032(10) 0.053(3) Uani 1 1 d . . . . .
H66 H 0.8430 0.9385 0.8773 0.063 Uiso 1 1 calc R U . . .
C67 C 0.1186(10) 0.1357(9) 0.3524(8) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.1552 0.0881 0.3248 0.039 Uiso 1 1 calc R U . . .
C68 C 0.0004(12) 0.1094(10) 0.2664(10) 0.041(3) Uani 1 1 d . . . . .
H68 H -0.0339 0.1605 0.2918 0.050 Uiso 1 1 calc R U . . .
C69 C 0.1027(11) 0.1119(10) 0.4355(9) 0.039(2) Uani 1 1 d D U . . .
C70 C 0.0676(12) 0.1776(11) 0.4975(9) 0.044(3) Uani 1 1 d D U . . .
H70 H 0.0509 0.2337 0.4855 0.053 Uiso 1 1 calc R U . . .
C71 C 0.0572(17) 0.1606(15) 0.5770(12) 0.063(4) Uani 1 1 d D U . . .
H71 H 0.0311 0.2034 0.6171 0.076 Uiso 1 1 calc R U . . .
C72 C 0.086(2) 0.0788(15) 0.5966(14) 0.077(5) Uani 1 1 d D U . . .
H72 H 0.0834 0.0697 0.6520 0.092 Uiso 1 1 calc R U . . .
C73 C 0.1190(16) 0.0106(13) 0.5345(12) 0.057(4) Uani 1 1 d D U . . .
H73 H 0.1346 -0.0462 0.5457 0.069 Uiso 1 1 calc R U . . .
C74 C 0.1281(13) 0.0296(10) 0.4551(9) 0.043(3) Uani 1 1 d D U . . .
H74 H 0.1520 -0.0145 0.4138 0.051 Uiso 1 1 calc R U . . .
C75 C -0.0948(11) -0.0029(11) 0.2212(9) 0.039(2) Uani 1 1 d . . . . .
C76 C -0.0635(12) -0.0903(11) 0.1940(12) 0.048(3) Uani 1 1 d . . . . .
H76 H 0.0147 -0.0813 0.2041 0.057 Uiso 1 1 calc R U . . .
C77 C -0.1529(13) -0.1932(10) 0.1507(10) 0.046(3) Uani 1 1 d . . . . .
H77 H -0.1354 -0.2541 0.1290 0.055 Uiso 1 1 calc R U . . .
C78 C -0.2670(12) -0.2041(11) 0.1402(11) 0.044(3) Uani 1 1 d . . . . .
H78 H -0.3253 -0.2725 0.1148 0.053 Uiso 1 1 calc R U . . .
C79 C -0.2947(13) -0.1175(16) 0.1662(11) 0.060(4) Uani 1 1 d . . . . .
H79 H -0.3737 -0.1275 0.1536 0.072 Uiso 1 1 calc R U . . .
C80 C -0.2136(12) -0.0179(13) 0.2092(10) 0.050(3) Uani 1 1 d . . . . .
H80 H -0.2339 0.0410 0.2311 0.060 Uiso 1 1 calc R U . . .
C81 C 0.845(2) 1.3436(16) 0.496(3) 0.119(11) Uani 1 1 d D U . . .
H81A H 0.9078 1.3861 0.4858 0.143 Uiso 1 1 calc R U . . .
H81B H 0.8748 1.3553 0.5646 0.143 Uiso 1 1 calc R U . . .
B1 B 0.1838(14) 0.4917(13) 0.5773(11) 0.063(5) Uani 1 1 d D U . . .
B2 B 0.069(2) -0.1373(16) 0.0145(15) 0.062(4) 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 C1 1.981(11) . ?
Rh1 C14 1.998(11) . ?
Rh1 N1 2.060(9) . ?
Rh1 N2 2.063(10) . ?
Rh1 N5 2.173(8) . ?
Rh1 N6 2.190(11) . ?
Rh2 C40 2.007(13) . ?
Rh2 C27 2.010(12) . ?
Rh2 N4 2.033(12) . ?
Rh2 N3 2.075(10) . ?
Rh2 N7 2.183(10) . ?
Rh2 N8 2.192(11) . ?
Cl1 C81 1.75(2) . ?
Cl2 C81 1.75(2) . ?
F1 C11 1.330(17) . ?
F2 C24 1.43(2) . ?
F3 C37 1.36(2) . ?
F4 C50 1.411(18) . ?
F5 B1 1.386(16) . ?
F6 B1 1.388(16) . ?
F7 B1 1.362(17) . ?
F8 B1 1.414(18) . ?
F9 B2 1.36(2) . ?
F10 B2 1.37(2) . ?
F11 B2 1.36(3) . ?
F12 B2 1.34(3) . ?
O1 C7 1.344(15) . ?
O1 C8 1.383(14) . ?
O2 C20 1.346(15) . ?
O2 C21 1.388(18) . ?
O3 C33 1.299(19) . ?
O3 C34 1.441(18) . ?
O4 C46 1.378(17) . ?
O4 C47 1.390(18) . ?
N1 C7 1.307(16) . ?
N1 C13 1.374(14) . ?
N2 C20 1.321(17) . ?
N2 C26 1.378(16) . ?
N3 C33 1.334(18) . ?
N3 C39 1.375(17) . ?
N4 C46 1.300(17) . ?
N4 C52 1.411(17) . ?
N5 C53 1.475(17) . ?
N6 C54 1.467(16) . ?
N7 C67 1.463(16) . ?
N8 C68 1.503(17) . ?
C1 C2 1.402(17) . ?
C1 C6 1.418(16) . ?
C2 C3 1.382(19) . ?
C3 C4 1.413(19) . ?
C4 C5 1.321(19) . ?
C5 C6 1.42(2) . ?
C6 C7 1.432(16) . ?
C8 C9 1.372(17) . ?
C8 C13 1.439(16) . ?
C9 C10 1.37(3) . ?
C10 C11 1.33(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.430(18) . ?
C14 C15 1.381(17) . ?
C14 C19 1.444(15) . ?
C15 C16 1.44(2) . ?
C16 C17 1.30(2) . ?
C17 C18 1.38(2) . ?
C18 C19 1.395(19) . ?
C19 C20 1.418(17) . ?
C21 C26 1.38(2) . ?
C21 C22 1.401(16) . ?
C22 C23 1.41(3) . ?
C23 C24 1.39(3) . ?
C24 C25 1.36(2) . ?
C25 C26 1.35(2) . ?
C27 C28 1.37(2) . ?
C27 C32 1.423(16) . ?
C28 C29 1.45(2) . ?
C29 C30 1.35(3) . ?
C30 C31 1.28(3) . ?
C31 C32 1.42(2) . ?
C32 C33 1.40(2) . ?
C34 C39 1.357(19) . ?
C34 C35 1.396(18) . ?
C35 C36 1.36(2) . ?
C36 C37 1.37(3) . ?
C37 C38 1.33(2) . ?
C38 C39 1.38(2) . ?
C40 C41 1.41(2) . ?
C40 C45 1.43(2) . ?
C41 C42 1.42(2) . ?
C42 C43 1.44(3) . ?
C43 C44 1.33(3) . ?
C44 C45 1.42(2) . ?
C45 C46 1.41(2) . ?
C47 C52 1.382(18) . ?
C47 C48 1.41(2) . ?
C48 C49 1.32(3) . ?
C49 C50 1.51(3) . ?
C50 C51 1.382(19) . ?
C51 C52 1.386(19) . ?
C53 C55 1.545(18) . ?
C53 C54 1.560(17) . ?
C54 C61 1.510(18) . ?
C55 C60 1.36(2) . ?
C55 C56 1.39(3) . ?
C56 C57 1.35(2) . ?
C57 C58 1.34(3) . ?
C58 C59 1.43(4) . ?
C59 C60 1.39(3) . ?
C61 C62 1.42(2) . ?
C61 C66 1.44(2) . ?
C62 C63 1.33(3) . ?
C63 C64 1.36(3) . ?
C64 C65 1.42(3) . ?
C65 C66 1.39(2) . ?
C67 C69 1.507(15) . ?
C67 C68 1.535(17) . ?
C68 C75 1.517(19) . ?
C69 C74 1.382(14) . ?
C69 C70 1.388(14) . ?
C70 C71 1.386(14) . ?
C71 C72 1.392(17) . ?
C72 C73 1.386(16) . ?
C73 C74 1.390(14) . ?
C75 C76 1.375(18) . ?
C75 C80 1.423(18) . ?
C76 C77 1.40(2) . ?
C77 C78 1.38(2) . ?
C78 C79 1.34(2) . ?
C79 C80 1.32(2) . ?

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 C14 88.6(4) . . ?
C1 Rh1 N1 80.8(4) . . ?
C14 Rh1 N1 90.9(4) . . ?
C1 Rh1 N2 91.1(4) . . ?
C14 Rh1 N2 81.6(4) . . ?
N1 Rh1 N2 169.1(4) . . ?
C1 Rh1 N5 97.2(4) . . ?
C14 Rh1 N5 174.1(4) . . ?
N1 Rh1 N5 90.8(4) . . ?
N2 Rh1 N5 97.4(4) . . ?
C1 Rh1 N6 175.6(4) . . ?
C14 Rh1 N6 95.8(4) . . ?
N1 Rh1 N6 99.0(4) . . ?
N2 Rh1 N6 89.7(4) . . ?
N5 Rh1 N6 78.4(4) . . ?
C40 Rh2 C27 90.2(5) . . ?
C40 Rh2 N4 81.1(5) . . ?
C27 Rh2 N4 91.5(5) . . ?
C40 Rh2 N3 91.2(5) . . ?
C27 Rh2 N3 81.1(5) . . ?
N4 Rh2 N3 169.4(4) . . ?
C40 Rh2 N7 173.2(4) . . ?
C27 Rh2 N7 96.4(4) . . ?
N4 Rh2 N7 97.4(4) . . ?
N3 Rh2 N7 91.0(4) . . ?
C40 Rh2 N8 94.8(4) . . ?
C27 Rh2 N8 174.9(4) . . ?
N4 Rh2 N8 89.7(4) . . ?
N3 Rh2 N8 98.4(4) . . ?
N7 Rh2 N8 78.5(4) . . ?
C7 O1 C8 106.0(9) . . ?
C20 O2 C21 105.1(10) . . ?
C33 O3 C34 103.4(10) . . ?
C46 O4 C47 102.8(10) . . ?
C7 N1 C13 108.0(10) . . ?
C7 N1 Rh1 112.0(8) . . ?
C13 N1 Rh1 139.9(8) . . ?
C20 N2 C26 107.0(11) . . ?
C20 N2 Rh1 110.5(8) . . ?
C26 N2 Rh1 142.2(9) . . ?
C33 N3 C39 106.4(11) . . ?
C33 N3 Rh2 111.5(9) . . ?
C39 N3 Rh2 142.0(9) . . ?
C46 N4 C52 105.2(11) . . ?
C46 N4 Rh2 112.7(9) . . ?
C52 N4 Rh2 142.1(8) . . ?
C53 N5 Rh1 111.8(7) . . ?
C54 N6 Rh1 110.1(7) . . ?
C67 N7 Rh2 111.1(7) . . ?
C68 N8 Rh2 110.7(8) . . ?
C2 C1 C6 114.1(10) . . ?
C2 C1 Rh1 130.5(9) . . ?
C6 C1 Rh1 115.3(8) . . ?
C3 C2 C1 122.9(12) . . ?
C2 C3 C4 120.6(12) . . ?
C5 C4 C3 118.7(13) . . ?
C4 C5 C6 121.3(15) . . ?
C5 C6 C1 122.4(12) . . ?
C5 C6 C7 126.3(12) . . ?
C1 C6 C7 111.3(10) . . ?
N1 C7 O1 113.2(10) . . ?
N1 C7 C6 120.5(11) . . ?
O1 C7 C6 126.2(11) . . ?
C9 C8 O1 131.6(12) . . ?
C9 C8 C13 121.7(12) . . ?
O1 C8 C13 106.7(9) . . ?
C8 C9 C10 118.5(15) . . ?
C11 C10 C9 119.9(14) . . ?
F1 C11 C10 118.6(14) . . ?
F1 C11 C12 114.7(14) . . ?
C10 C11 C12 126.5(15) . . ?
C11 C12 C13 114.7(13) . . ?
N1 C13 C12 135.3(11) . . ?
N1 C13 C8 106.0(10) . . ?
C12 C13 C8 118.4(10) . . ?
C15 C14 C19 115.0(10) . . ?
C15 C14 Rh1 130.4(9) . . ?
C19 C14 Rh1 114.3(8) . . ?
C14 C15 C16 120.8(11) . . ?
C17 C16 C15 121.6(13) . . ?
C16 C17 C18 121.2(13) . . ?
C17 C18 C19 118.9(12) . . ?
C18 C19 C20 127.1(11) . . ?
C18 C19 C14 122.3(10) . . ?
C20 C19 C14 110.6(10) . . ?
N2 C20 O2 112.6(11) . . ?
N2 C20 C19 122.8(11) . . ?
O2 C20 C19 124.6(11) . . ?
C26 C21 O2 108.2(10) . . ?
C26 C21 C22 125.7(16) . . ?
O2 C21 C22 126.1(16) . . ?
C21 C22 C23 115.0(17) . . ?
C24 C23 C22 116.0(13) . . ?
C25 C24 C23 127.7(16) . . ?
C25 C24 F2 118.1(18) . . ?
C23 C24 F2 113.9(14) . . ?
C26 C25 C24 115.9(17) . . ?
C25 C26 N2 133.7(14) . . ?
C25 C26 C21 119.2(13) . . ?
N2 C26 C21 107.1(13) . . ?
C28 C27 C32 119.3(12) . . ?
C28 C27 Rh2 127.6(10) . . ?
C32 C27 Rh2 113.0(10) . . ?
C27 C28 C29 118.0(14) . . ?
C30 C29 C28 122.5(15) . . ?
C31 C30 C29 117.5(14) . . ?
C30 C31 C32 127.0(17) . . ?
C33 C32 C31 129.8(13) . . ?
C33 C32 C27 114.6(13) . . ?
C31 C32 C27 115.5(14) . . ?
O3 C33 N3 114.7(13) . . ?
O3 C33 C32 125.6(12) . . ?
N3 C33 C32 119.8(14) . . ?
C39 C34 C35 123.1(14) . . ?
C39 C34 O3 108.4(11) . . ?
C35 C34 O3 128.4(12) . . ?
C36 C35 C34 118.4(14) . . ?
C35 C36 C37 117.5(15) . . ?
C38 C37 F3 118.9(16) . . ?
C38 C37 C36 124.2(17) . . ?
F3 C37 C36 116.6(15) . . ?
C37 C38 C39 119.5(17) . . ?
C34 C39 N3 107.1(12) . . ?
C34 C39 C38 117.1(13) . . ?
N3 C39 C38 135.8(13) . . ?
C41 C40 C45 117.0(12) . . ?
C41 C40 Rh2 130.0(11) . . ?
C45 C40 Rh2 113.1(9) . . ?
C40 C41 C42 120.3(15) . . ?
C41 C42 C43 118.7(14) . . ?
C44 C43 C42 122.5(13) . . ?
C43 C44 C45 118.4(16) . . ?
C46 C45 C44 125.0(15) . . ?
C46 C45 C40 112.2(12) . . ?
C44 C45 C40 122.8(14) . . ?
N4 C46 O4 115.4(12) . . ?
N4 C46 C45 120.8(13) . . ?
O4 C46 C45 123.7(12) . . ?
C52 C47 O4 109.4(12) . . ?
C52 C47 C48 124.0(14) . . ?
O4 C47 C48 126.4(13) . . ?
C49 C48 C47 120.2(19) . . ?
C48 C49 C50 114(2) . . ?
C51 C50 F4 116.3(12) . . ?
C51 C50 C49 127.0(15) . . ?
F4 C50 C49 116.8(13) . . ?
C50 C51 C52 114.0(13) . . ?
C47 C52 C51 120.7(12) . . ?
C47 C52 N4 107.2(12) . . ?
C51 C52 N4 132.1(12) . . ?
N5 C53 C55 112.2(12) . . ?
N5 C53 C54 105.8(10) . . ?
C55 C53 C54 112.6(11) . . ?
N6 C54 C61 113.3(11) . . ?
N6 C54 C53 108.6(10) . . ?
C61 C54 C53 113.1(10) . . ?
C60 C55 C56 117.8(14) . . ?
C60 C55 C53 119.0(16) . . ?
C56 C55 C53 123.2(14) . . ?
C57 C56 C55 119.8(17) . . ?
C58 C57 C56 125(2) . . ?
C57 C58 C59 115.1(16) . . ?
C60 C59 C58 120.6(19) . . ?
C55 C60 C59 121.0(19) . . ?
C62 C61 C66 118.5(15) . . ?
C62 C61 C54 123.2(14) . . ?
C66 C61 C54 118.3(13) . . ?
C63 C62 C61 118(2) . . ?
C62 C63 C64 126(2) . . ?
C63 C64 C65 119.0(15) . . ?
C66 C65 C64 117.8(18) . . ?
C65 C66 C61 120.8(17) . . ?
N7 C67 C69 114.5(10) . . ?
N7 C67 C68 108.9(9) . . ?
C69 C67 C68 113.6(10) . . ?
N8 C68 C75 110.5(10) . . ?
N8 C68 C67 107.4(10) . . ?
C75 C68 C67 117.1(10) . . ?
C74 C69 C70 118.7(11) . . ?
C74 C69 C67 121.9(10) . . ?
C70 C69 C67 119.3(10) . . ?
C71 C70 C69 120.7(13) . . ?
C70 C71 C72 119.4(14) . . ?
C73 C72 C71 120.9(13) . . ?
C72 C73 C74 118.2(12) . . ?
C69 C74 C73 122.0(12) . . ?
C76 C75 C80 120.4(13) . . ?
C76 C75 C68 118.8(11) . . ?
C80 C75 C68 120.8(12) . . ?
C75 C76 C77 118.0(12) . . ?
C78 C77 C76 119.7(12) . . ?
C79 C78 C77 120.7(13) . . ?
C80 C79 C78 122.3(14) . . ?
C79 C80 C75 118.7(14) . . ?
Cl2 C81 Cl1 105.4(16) . . ?
F7 B1 F5 116.7(16) . . ?
F7 B1 F6 113.8(16) . . ?
F5 B1 F6 117.1(14) . . ?
F7 B1 F8 101.8(17) . . ?
F5 B1 F8 101.9(15) . . ?
F6 B1 F8 102.0(14) . . ?
F12 B2 F11 103.0(19) . . ?
F12 B2 F9 112.6(18) . . ?
F11 B2 F9 114.5(17) . . ?
F12 B2 F10 110.3(16) . . ?
F11 B2 F10 103.1(19) . . ?
F9 B2 F10 112.5(16) . . ?

_refine_diff_density_max         5.153
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.163

_shelxl_version_number           2014/6


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.089 -0.039 0.593 685 289 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
