# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_JCS-24-8-2020_Mo
_database_code_depnum_ccdc_archive 'CCDC 2071127'
loop_
_audit_author_name
_audit_author_address
'John Bacsa' 'Emory University'
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_JCS-24-8-2020_Mo    
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O2       .       3.00 Ang.
RESPONSE: This contact between the Br atom and the carbonyl oxygen is observed in the crystal structure.  The Br1 to O2 distance is 2.9964(9) A.  It resembles a hydrogen bond with a nearly linear  angle, and forms because of the high polarizability of the Br atom.
;
_vrf_PLAT926_JCS-24-8-2020_Mo    
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0085 Check
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical  Atom-form-factors in Olex2. 
;
_vrf_PLAT927_JCS-24-8-2020_Mo    
;
PROBLEM: Reported and Calculated  wR2 Differ by .........    -0.0222 Check
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical  Atom-form-factors in Olex2. 
;
_vrf_PLAT928_JCS-24-8-2020_Mo    
;
PROBLEM: Reported and Calculated    S value   Differ by .     -0.430 Check
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical  Atom-form-factors in Olex2. 
;
# Added during the CSD deposition process: Wednesday 17 March 2021 04:08 PM
# end Validation Reply Form

_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.07.30 svn.rde3f2a17 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C17 H12 Br Cl4 N O2'
_chemical_formula_sum            'C17 H12 Br Cl4 N O2'
_chemical_formula_weight         484.004
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'C34  H24  Br2  Cl8  N2  O4  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00210 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cl 0.13240 0.15910 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.00790 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00410 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Br -0.39020 2.46790 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   5.95245(14)
_cell_length_b                   9.2860(2)
_cell_length_c                   16.6609(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.220(2)
_cell_angle_gamma                90
_cell_volume                     915.50(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18563
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.5020
_cell_measurement_theta_min      2.4440
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       prism
_exptl_crystal_F_000             480.521
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.1296
-1 2 0 0.1294
1 -2 0 0.1294
0 1 2 0.1712
-2 1 1 0.1173
2 -1 -1 0.1173
0 1 -1 0.1358
-5 -1 21 0.1245
-3 -7 18 0.1203
-7 -2 -10 0.1278
0 -11 -14 0.1243
-1 11 13 0.1451
-7 7 4 0.1116
-5 -4 19 0.1035
8 -1 -4 0.1003
-1 -11 13 0.1222
-4 6 -15 0.1414
0 0 -23 0.1108
8 2 -9 0.0996
-1 -13 -3 0.1337
-6 8 -6 0.1229
-1 13 0 0.1467
8 -2 0 0.1082
4 -8 -16 0.1447
-4 8 16 0.1390
-2 12 8 0.1338
-7 6 -2 0.1041
8 -4 4 0.1245
3 10 11 0.1643
0 1 23 0.1720
-8 -1 9 0.1239
8 1 -7 0.0880
-5 -5 18 0.1021

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.219
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 0.0009 -1.0009 0.0067 0.0221 0.1295
-0.9988 2.0005 -0.0002 0.0368 0.1710 0.0840
0.9988 -2.0005 0.0002 -0.0368 -0.1710 -0.0840
0.0013 0.9990 1.9999 0.0717 0.0723 -0.0531
-1.9980 1.0003 0.9978 0.1228 0.1149 0.1857
1.9980 -1.0003 -0.9978 -0.1228 -0.1149 -0.1857
-0.0002 1.0006 -0.9992 -0.0415 0.0767 0.0076
-4.5998 -1.1961 20.8030 0.9949 -0.0247 0.0979
-3.2549 -7.4626 17.9151 0.8498 -0.5197 0.0881
-7.0690 -1.6756 -10.0872 -0.0599 0.0336 0.9976
-0.0996 -10.5814 -13.6869 -0.4722 -0.7747 0.4205
-0.7684 10.7914 13.2482 0.4935 0.8090 -0.3194
-7.0032 7.1738 3.5058 0.4169 0.6788 0.6045
-4.9682 -4.0154 18.9145 0.9507 -0.2266 0.2119
8.3714 -0.6549 -3.8206 -0.5144 -0.2161 -0.8299
-0.5671 -10.8260 13.2334 0.5661 -0.8215 -0.0688
-4.2699 6.4160 -15.2448 -0.4100 0.5920 0.6938
-0.0008 -0.1606 -23.3371 -0.8807 0.0209 0.4733
7.9242 2.2570 -8.9801 -0.7004 0.0195 -0.7135
-0.9982 -12.8599 -3.0727 -0.0228 -0.9426 0.3332
-5.9331 8.2818 -5.6127 0.0207 0.7530 0.6577
-1.3926 12.9116 0.3204 0.0250 0.9995 -0.0169
8.2582 -1.9442 -0.1431 -0.3656 -0.3159 -0.8755
3.7533 -7.9239 -16.4862 -0.7595 -0.6501 0.0223
-3.8498 7.8975 16.3734 0.7597 0.6502 -0.0092
-1.9498 12.0888 7.6966 0.3315 0.9387 -0.0945
-7.2534 6.0948 -2.2823 0.2135 0.6109 0.7623
7.6209 -4.0824 4.2438 -0.1634 -0.4699 -0.8675
3.3294 9.8932 11.1392 0.2349 0.6601 -0.7135
-0.4802 1.2737 23.3324 0.8977 0.0728 -0.4346
-7.9710 -1.2710 9.3812 0.7139 0.0551 0.6981
8.2116 1.4941 -6.5478 -0.6185 -0.0473 -0.7844
-4.8576 -5.2834 18.0287 0.9171 -0.3230 0.2336

_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9605
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29643
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9425
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.07
_diffrn_reflns_theta_min         2.46
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9605
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  39.00   0.50    3.40    --   25.84 -57.00  90.00  172
  2  ω     33.00  64.00   0.50    3.40    --   25.84-115.00  48.00   62
  3  ω     22.00  48.00   0.50    3.40    --   25.84 -77.00 -90.00   52
  4  ω     31.00  56.00   0.50    3.40    --   25.84 -99.00-180.00   50
  5  ω     73.00 102.00   0.50    3.40    --   25.84-169.00 -95.00   58
  6  ω    -17.00  19.00   0.50    3.40    --   25.84 -19.00  90.00   72
  7  ω    -23.00  60.00   0.50    3.40    --   25.84 -99.00  90.00  166
  8  ω    -48.00  19.00   0.50    3.40    --   25.84 -19.00 150.00  134
  9  ω     24.00  86.00   0.50    3.40    --   25.84  77.00 150.00  124
 10  ω     53.00  79.00   0.50    3.40    --   25.84  77.00  60.00   52
 11  ω     48.00  73.00   0.50    3.40    --   25.84 169.00 -78.00   50
 12  ω    -49.00  19.00   0.50    3.40    --   25.84 -19.00 -30.00  136
 13  ω    -42.00  -2.00   0.50    3.40    --   25.84 -77.00 -90.00   80
 14  ω    -20.00   5.00   0.50    3.40    --   25.84 -99.00-180.00   50
 15  ω     20.00  46.00   0.50    3.40    --   25.84  77.00  60.00   52
 16  ω     42.00  88.00   0.50    3.40    --   25.84 178.00   0.00   92
 17  ω    -88.00  -6.00   0.50    3.40    --  -25.84 -77.00  90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0445111000
_diffrn_orient_matrix_UB_12      -0.0037982000
_diffrn_orient_matrix_UB_13      0.0377638000
_diffrn_orient_matrix_UB_21      -0.0205703000
_diffrn_orient_matrix_UB_22      0.0752309000
_diffrn_orient_matrix_UB_23      -0.0014109000
_diffrn_orient_matrix_UB_31      -0.1093318000
_diffrn_orient_matrix_UB_32      -0.0125960000
_diffrn_orient_matrix_UB_33      -0.0201908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.923
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                8716
_reflns_number_total             9440
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_refine_diff_density_max         0.5379
_refine_diff_density_min         -0.4013
_refine_diff_density_rms         0.0826
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.015(3)
_refine_ls_d_res_high            0.5763
_refine_ls_d_res_low             8.2814
_refine_ls_goodness_of_fit_ref   0.9915
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     347
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      0.9894
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0510
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
 NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss, H. Puschmann, O. Dolomanov, S.Grabowsky - to be published - 2020
NoSpherA2 implementation of HAR makes use of
 tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fregment can be embedded in an electrostatic crystal field by employing cluster charges.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2020-08-25_18-07-02
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(H14) = Uanis(H13)
Uanis(H17) = Uanis(H16)
2. Rigid body (RIGU) restrains
 C10, H10a
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14, H14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C13, H13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C16, H16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H3, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C17, H17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H10a, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2, H2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C5, H5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H6, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C10, H10b
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H8b, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 H8a, C8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.94899(4) 0.10712(3) 0.277330(15) 0.01709(8) Uani 1.000000 . .
Cl1 Cl 1.08932(5) 0.78121(4) -0.071080(16) 0.01714(5) Uani 1.000000 . .
Cl3 Cl 0.58441(5) 0.81124(4) 0.580000(16) 0.01976(6) Uani 1.000000 . .
Cl2 Cl 0.80330(4) 0.59656(4) 0.490220(16) 0.01809(5) Uani 1.000000 . .
Cl4 Cl 0.73754(5) 0.88212(4) 0.424800(18) 0.02001(6) Uani 1.000000 . .
O1 O 0.40561(13) 0.64786(9) 0.36479(5) 0.01268(14) Uani 1.000000 . .
O2 O 0.19641(16) 0.82731(11) 0.30428(5) 0.02216(19) Uani 1.000000 . .
N1 N 0.84242(17) 0.89208(11) 0.03296(6) 0.01578(17) Uani 1.000000 . .
C3 C 0.59949(19) 0.64063(12) 0.05304(7) 0.01408(19) Uani 1.000000 . U
C2 C 0.76164(19) 0.64458(12) -0.00062(7) 0.01431(18) Uani 1.000000 . U
C17 C 0.74084(18) 0.53373(12) 0.26491(6) 0.01240(17) Uani 1.000000 . U
C7 C 0.37121(17) 0.65687(12) 0.22292(6) 0.01141(16) Uani 1.000000 . .
C12 C 0.51676(17) 0.52534(12) 0.23026(6) 0.01109(17) Uani 1.000000 . .
C9 C 0.31352(18) 0.72272(12) 0.29997(6) 0.01270(17) Uani 1.000000 . .
C8 C 0.18901(18) 0.67367(13) 0.15290(6) 0.01446(19) Uani 1.000000 . U
C4 C 0.55966(18) 0.76333(12) 0.09827(6) 0.01177(17) Uani 1.000000 . .
C1 C 0.87800(18) 0.77317(13) -0.00701(6) 0.01308(17) Uani 1.000000 . .
C14 C 0.55463(18) 0.26544(13) 0.22239(6) 0.01444(18) Uani 1.000000 . U
C6 C 0.38856(18) 0.77195(13) 0.15638(6) 0.01311(18) Uani 1.000000 . U
C5 C 0.6860(2) 0.88586(13) 0.08492(6) 0.01482(18) Uani 1.000000 . U
C16 C 0.87107(18) 0.40998(12) 0.27914(6) 0.01312(17) Uani 1.000000 . U
C15 C 0.77569(18) 0.27665(12) 0.25803(6) 0.01285(17) Uani 1.000000 . .
C13 C 0.42685(18) 0.39049(13) 0.20890(6) 0.01312(17) Uani 1.000000 . U
C10 C 0.38477(18) 0.70583(13) 0.44265(6) 0.01264(17) Uani 1.000000 . U
C11 C 0.61879(19) 0.74643(12) 0.48244(6) 0.01338(18) Uani 1.000000 . .
H8a H 0.179(3) 0.587(3) 0.1081(10) 0.026(5) Uani 1.000000 . U
H2 H 0.802(4) 0.546(2) -0.0375(12) 0.034(5) Uani 1.000000 . U
H13 H 0.250(3) 0.375(2) 0.1856(12) 0.030(3) Uani 1.000000 . U
H10a H 0.272(3) 0.798(2) 0.4382(12) 0.036(5) Uani 1.000000 . U
H17 H 0.831(3) 0.636(2) 0.2844(13) 0.039(4) Uani 1.000000 . U
H3 H 0.495(4) 0.538(2) 0.0603(13) 0.042(6) Uani 1.000000 . U
H16 H 1.038(3) 0.417(2) 0.3016(13) 0.039(4) Uani 1.000000 . U
H8b H 0.038(3) 0.727(2) 0.1655(12) 0.039(6) Uani 1.000000 . U
H6 H 0.359(3) 0.886(2) 0.1769(14) 0.047(6) Uani 1.000000 . U
H14 H 0.478(3) 0.170(2) 0.2079(12) 0.030(3) Uani 1.000000 . U
H10b H 0.314(3) 0.622(3) 0.4781(11) 0.034(5) Uani 1.000000 . U
H5 H 0.659(3) 0.980(2) 0.1196(13) 0.051(6) Uani 1.000000 . U

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Br1 -0.00000143(18) -0.00000024(9) -0.00000012(3) -0.00000014(3) -0.00000007(2)
-0.000000005(11) -0.00000007(6) -0.000000022(11) 0.000000032(10) 0.000000010(7)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Br1 0.00000029(2) -0.000000019(9) 0.000000005(4) -0.000000015(3)
-0.0000000036(15) 0.0000000109(10) -0.000000000(3) -0.0000000016(6)
-0.0000000009(5) 0.0000000017(5) -0.000000025(3) -0.0000000013(10)
0.0000000006(3) -0.0000000011(3) 0.0000000046(3)


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
Br1 C15 1.8905(11) . ?
Cl1 C1 1.7373(11) . ?
Cl3 C11 1.7658(11) . ?
Cl2 C11 1.7689(11) . ?
Cl4 C11 1.7767(11) . ?
O1 C9 1.3497(13) . ?
O1 C10 1.4223(13) . ?
O2 C9 1.2022(14) . ?
N1 C1 1.3184(15) . ?
N1 C5 1.3397(14) . ?
C3 C2 1.3853(16) . ?
C3 C4 1.4004(15) . ?
C3 H3 1.148(19) . ?
C2 C1 1.3903(16) . ?
C2 H2 1.145(18) . ?
C17 C12 1.3970(15) . ?
C17 C16 1.3921(15) . ?
C17 H17 1.118(18) . ?
C7 C12 1.4948(15) . ?
C7 C9 1.4951(15) . ?
C7 C8 1.5124(14) . ?
C7 C6 1.5513(15) . ?
C12 C13 1.3928(16) . ?
C8 C6 1.4941(16) . ?
C8 H8a 1.094(19) . ?
C8 H8b 1.067(17) . ?
C4 C6 1.4814(15) . ?
C4 C5 1.3949(16) . ?
C14 C15 1.3877(15) . ?
C14 C13 1.3930(16) . ?
C14 H14 1.014(18) . ?
C6 H6 1.13(2) . ?
C5 H5 1.073(19) . ?
C16 C15 1.3913(16) . ?
C16 H16 1.028(17) . ?
C13 H13 1.090(16) . ?
C10 C11 1.5238(15) . ?
C10 H10a 1.084(19) . ?
C10 H10b 1.091(19) . ?

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
C10 O1 C9 117.83(9) . . ?
C5 N1 C1 116.82(10) . . ?
C4 C3 C2 119.75(10) . . ?
H3 C3 C2 120.9(10) . . ?
H3 C3 C4 119.3(10) . . ?
C1 C2 C3 117.38(10) . . ?
H2 C2 C3 121.8(10) . . ?
H2 C2 C1 120.8(10) . . ?
C16 C17 C12 120.90(10) . . ?
H17 C17 C12 125.0(9) . . ?
H17 C17 C16 114.1(9) . . ?
C9 C7 C12 116.68(8) . . ?
C8 C7 C12 120.55(9) . . ?
C8 C7 C9 114.07(9) . . ?
C6 C7 C12 122.58(9) . . ?
C6 C7 C9 111.79(9) . . ?
C6 C7 C8 58.36(7) . . ?
C7 C12 C17 120.48(10) . . ?
C13 C12 C17 118.62(10) . . ?
C13 C12 C7 120.69(9) . . ?
O2 C9 O1 123.79(10) . . ?
C7 C9 O1 111.42(9) . . ?
C7 C9 O2 124.77(10) . . ?
C6 C8 C7 62.12(7) . . ?
H8a C8 C7 115.6(9) . . ?
H8a C8 C6 117.4(9) . . ?
H8b C8 C7 116.4(11) . . ?
H8b C8 C6 113.2(12) . . ?
H8b C8 H8a 119.2(14) . . ?
C6 C4 C3 124.34(10) . . ?
C5 C4 C3 116.89(10) . . ?
C5 C4 C6 118.73(10) . . ?
N1 C1 Cl1 116.17(9) . . ?
C2 C1 Cl1 118.94(8) . . ?
C2 C1 N1 124.89(10) . . ?
C13 C14 C15 118.84(10) . . ?
H14 C14 C15 123.2(10) . . ?
H14 C14 C13 117.9(10) . . ?
C8 C6 C7 59.52(7) . . ?
C4 C6 C7 122.24(9) . . ?
C4 C6 C8 122.79(10) . . ?
H6 C6 C7 113.8(13) . . ?
H6 C6 C8 115.8(11) . . ?
H6 C6 C4 112.8(12) . . ?
C4 C5 N1 124.24(11) . . ?
H5 C5 N1 118.0(11) . . ?
H5 C5 C4 117.8(11) . . ?
C15 C16 C17 119.15(10) . . ?
H16 C16 C17 120.9(11) . . ?
H16 C16 C15 119.9(11) . . ?
C14 C15 Br1 119.01(9) . . ?
C16 C15 Br1 119.86(8) . . ?
C16 C15 C14 121.13(10) . . ?
C14 C13 C12 121.35(9) . . ?
H13 C13 C12 122.7(10) . . ?
H13 C13 C14 115.8(10) . . ?
C11 C10 O1 108.94(8) . . ?
H10a C10 O1 110.5(10) . . ?
H10a C10 C11 111.2(11) . . ?
H10b C10 O1 107.4(12) . . ?
H10b C10 C11 109.3(9) . . ?
H10b C10 H10a 109.4(15) . . ?
Cl2 C11 Cl3 109.49(6) . . ?
Cl4 C11 Cl3 110.39(6) . . ?
Cl4 C11 Cl2 108.50(6) . . ?
C10 C11 Cl3 107.05(7) . . ?
C10 C11 Cl2 111.61(8) . . ?
C10 C11 Cl4 109.80(8) . . ?

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
Br1 C15 C14 C13 179.45(8) . . . . ?
Br1 C15 C16 C17 -179.67(8) . . . . ?
Cl1 C1 N1 C5 -177.51(8) . . . . ?
Cl1 C1 C2 C3 177.89(9) . . . . ?
Cl3 C11 C10 O1 -177.85(7) . . . . ?
Cl2 C11 C10 O1 -58.06(8) . . . . ?
Cl4 C11 C10 O1 62.30(8) . . . . ?
O1 C9 C7 C12 -0.48(11) . . . . ?
O1 C9 C7 C8 147.45(9) . . . . ?
O1 C9 C7 C6 -148.66(9) . . . . ?
O2 C9 C7 C12 -179.07(12) . . . . ?
O2 C9 C7 C8 -31.14(14) . . . . ?
O2 C9 C7 C6 32.74(13) . . . . ?
N1 C1 C2 C3 -1.38(13) . . . . ?
N1 C5 C4 C3 -0.88(13) . . . . ?
N1 C5 C4 C6 -178.81(11) . . . . ?
C3 C4 C6 C7 50.03(12) . . . . ?
C3 C4 C6 C8 -22.09(12) . . . . ?
C17 C12 C7 C9 -66.46(11) . . . . ?
C17 C12 C7 C8 147.79(10) . . . . ?
C17 C12 C7 C6 78.02(11) . . . . ?
C17 C12 C13 C14 0.83(12) . . . . ?
C17 C16 C15 C14 0.70(12) . . . . ?
C7 C12 C13 C14 -173.95(9) . . . . ?
C7 C8 C6 C4 110.93(7) . . . . ?
C7 C6 C4 C5 -132.20(11) . . . . ?
C12 C13 C14 C15 0.14(12) . . . . ?
C8 C6 C4 C5 155.68(10) . . . . ?


_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.770
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C3 H3 0.002000 -0.000504 -0.000291 -0.000415
C2 H2 0.002000 0.000303 0.000260 -0.000196
C17 H17 0.002000 -0.000001 0.001079 -0.001669
C8 H8a 0.002000 -0.001541 -0.001299 -0.000619
C8 H8b 0.002000 0.001330 -0.000369 0.000564
C14 H14 0.002000 -0.000582 -0.000381 0.000240
C6 H6 0.002000 0.000105 -0.000988 -0.001223
C5 H5 0.002000 -0.000521 0.000083 -0.000318
C16 H16 0.002000 -0.002550 -0.000587 -0.001875
C13 H13 0.002000 0.000344 -0.000619 -0.002483
C10 H10a 0.002000 0.000122 -0.000378 0.000153
C10 H10a 0.002000 0.000122 -0.000378 0.000153
C10 H10b 0.002000 -0.000940 0.000575 -0.000007
####################################################################### 
# 
# 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_jcs-pyridine-tppttl-coxtal-xtal2
_database_code_depnum_ccdc_archive 'CCDC 2071667'
loop_
_audit_author_name
_audit_author_address
'John Bacsa' 'Emory University'
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C162 H128 Cl2 N6 O16 Rh2, C H2 Cl2, C5 H4 Cl N'
_chemical_formula_sum            'C168 H134 Cl5 N7 O16 Rh2'
_chemical_formula_weight         2889.88
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C704  H576  Cl48  N32  O64  Rh8  '
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'
Cl Cl 0.3639 0.7018 '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'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   20.07057(12)
_cell_length_b                   20.40295(11)
_cell_length_c                   41.1384(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16846.11(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80615
_cell_measurement_temperature    99.8(8)
_cell_measurement_theta_max      77.0630
_cell_measurement_theta_min      3.0010
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Numerical absorption correction based on gaussian integration over 			a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0700
1 0 -1 0.0804
-1 1 -2 0.2400
1 0 -2 0.1338
-1 0 0 0.1058
-1 0 -1 0.1565
-1 -2 1 0.2196
1 2 -2 0.2003
0 0 1 0.1930
0 0 -1 0.2247
2 -12 12 0.2604
-4 12 -4 0.2471
-9 0 19 0.1246
13 0 6 0.1048
3 6 -23 0.2209
-7 -8 -16 0.2600
-3 -2 -26 0.2208
6 9 -14 0.1780
-7 -10 10 0.2026
2 12 -9 0.2082
-12 1 8 0.0724
9 -6 15 0.2134
12 0 12 0.1083
-12 -1 -9 0.1372
-11 -5 11 0.1360
-13 -2 -3 0.1303
-7 -11 0 0.2244
7 11 -1 0.2293
-1 -13 -7 0.2559
-2 -12 9 0.2375
3 11 -12 0.1922
-8 -1 -20 0.1908

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.553
_exptl_crystal_size_mid          0.405
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 0.0000 1.0023 -0.0391 -0.0566 0.0507
0.9999 -0.0000 -1.0023 0.0391 0.0566 -0.0507
-1.0038 0.9986 -2.0006 -0.0635 -0.0825 -0.0799
0.9990 -0.0004 -2.0031 0.0528 0.0431 -0.0828
-1.0009 -0.0004 0.0015 -0.0253 -0.0701 0.0186
-1.0018 -0.0008 -0.9993 -0.0116 -0.0836 -0.0136
-0.9978 -1.9995 1.0034 0.0923 -0.0858 0.1191
0.9968 1.9991 -2.0041 -0.0785 0.0723 -0.1513
0.0009 0.0004 1.0008 -0.0138 0.0135 0.0321
-0.0009 -0.0004 -1.0008 0.0138 -0.0135 -0.0321
1.7680 -11.6325 12.2400 0.6406 0.1175 0.7589
-4.0602 12.4086 -4.2320 -0.8596 -0.1590 -0.4856
-8.9582 0.4220 19.3654 -0.5205 -0.3611 0.7737
12.6505 -0.0060 6.4159 0.2322 0.9723 -0.0272
3.4623 6.0289 -22.6858 0.0034 0.0263 -0.9996
-7.0249 -8.0323 -15.6054 0.5644 -0.8197 -0.0972
-3.0293 -1.8925 -25.6828 0.4007 -0.5851 -0.7051
6.1931 9.3777 -13.9438 -0.2677 0.3842 -0.8836
-6.9478 -10.0512 9.9831 0.3472 -0.5002 0.7932
2.3065 12.1664 -9.4333 -0.6111 0.2135 -0.7622
-12.4567 0.6696 7.7213 -0.4652 -0.7590 0.4555
8.7768 -6.4217 14.8976 0.4390 0.7207 0.5365
11.6565 0.0532 11.9405 0.1272 0.9778 0.1667
-12.2449 -0.8700 -8.9711 -0.1293 -0.9911 -0.0324
-10.8309 -5.0432 10.8177 -0.0914 -0.6874 0.7205
-12.7395 -2.3157 -3.1436 -0.1269 -0.9687 0.2135
-6.9864 -11.1808 -0.0975 0.5590 -0.6549 0.5085
6.9656 11.1861 -0.8611 -0.5467 0.6407 -0.5391
-0.6469 -12.7939 -6.7722 0.9171 -0.3242 0.2319
-2.3468 -12.1823 9.3072 0.6129 -0.2183 0.7594
2.6018 11.4360 -12.3672 -0.5154 0.1841 -0.8370
-8.3150 -1.4503 -20.3491 0.1647 -0.8772 -0.4510

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            123357
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.155
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    153.00 178.00   0.50    5.00    --  105.75 125.00 -90.00   50
  2  ω     93.00 130.00   0.50    5.00    --  105.75 125.00 -90.00   74
  3  ω    -65.00 -33.00   0.50    5.00    --  -84.25  86.00-133.00   64
  4  ω    100.00 135.00   0.50    5.00    --  105.75  41.00  32.00   70
  5  ω    153.00 178.00   0.50    5.00    --  105.75  41.00  32.00   50
  6  ω     18.00  77.00   0.50    1.00    --   49.91-107.00  21.00  118
  7  ω    112.00 174.00   0.50    5.00    --  105.75  30.00-150.00  124
  8  ω     37.00 110.00   0.50    5.00    --  105.75 -30.00  60.00  146
  9  ω     39.00  95.00   0.50    1.00    --   49.91-125.00   0.00  112
 10  ω     34.00  59.00   0.50    5.00    --  105.75 -30.00  30.00   50
 11  ω     34.00  60.00   0.50    5.00    --  105.75 -30.00  90.00   52
 12  ω     36.00  61.00   0.50    5.00    --  105.75 -41.00-120.00   50
 13  ω     34.00  59.00   0.50    5.00    --  105.75 -45.00   0.00   50
 14  ω     59.00  89.00   0.50    1.00    --   49.91-125.00 -90.00   60
 15  ω     34.00  60.00   0.50    5.00    --  105.75 -45.00 150.00   52
 16  ω     35.00  60.00   0.50    5.00    --  105.75 -45.00  60.00   50
 17  ω     36.00  69.00   0.50    5.00    --  105.75 -61.00-180.00   66
 18  ω   -115.00 -77.00   0.50    1.00    --  -49.35-125.00 -90.00   76
 19  ω     35.00  68.00   0.50    5.00    --  105.75 -61.00-120.00   66
 20  ω     37.00  62.00   0.50    5.00    --  105.75 -61.00  90.00   50
 21  ω   -120.00 -71.00   0.50    1.00    --  -49.35-125.00-180.00   98
 22  ω     36.00  68.00   0.50    5.00    --  105.75 -61.00 120.00   64
 23  ω   -114.00 -70.00   0.50    1.00    --  -49.35-125.00  30.00   88
 24  ω     35.00  70.00   0.50    5.00    --  105.75 -61.00 150.00   70
 25  ω     48.00  79.00   0.50    5.00    --  105.75 -77.00 -60.00   62
 26  ω     34.00  95.00   0.50    5.00    --  105.75-107.00  21.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252952000
_diffrn_orient_matrix_UB_12      -0.0656859000
_diffrn_orient_matrix_UB_13      -0.0137459000
_diffrn_orient_matrix_UB_21      0.0700502000
_diffrn_orient_matrix_UB_22      0.0146878000
_diffrn_orient_matrix_UB_23      0.0134364000
_diffrn_orient_matrix_UB_31      -0.0184761000
_diffrn_orient_matrix_UB_32      -0.0342131000
_diffrn_orient_matrix_UB_33      0.0321528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                33360
_reflns_number_total             34540
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 14370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1847
_refine_ls_number_reflns         34540
_refine_ls_number_restraints     2461
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+32.0731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41_10) \\sim Ueq, Uanis(C40_10) \\sim Ueq: with sigma of 0.002 and sigma
for terminal atoms of 0.004
Uanis(N2_10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C17_1) \\sim Ueq, Uanis(C18_1) \\sim Ueq, Uanis(C19_1) \\sim Ueq,
Uanis(C20_1) \\sim Ueq, Uanis(C21_1) \\sim Ueq, Uanis(C22_1) \\sim Ueq: with
sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C39_13) = Uanis(C39_10)
Uanis(N2_13) = Uanis(N2_10)
3. Rigid body (RIGU) restrains
 Cl1_6, Cl2_6, C1_6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 O1_1, O2_1, O3_1, O4_1, N1_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
 C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1, C16_1, C17_1, C18_1, C19_1,
 C20_1, C21_1, C22_1, C23_1, C24_1, C25_1, C26_1, C27_1, C28_1, C29_1, C30_1,
 C31_1, C32_1, C33_1, C34_1, C35_1, C36_1, C37_1, C38_1
 O1_2, O2_2, O3_2, O4_2, N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
 C9_2, C10_2, C11_2, C12_2, C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2,
 C20_2, C21_2, C22_2, C23_2, C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2,
 C31_2, C32_2, C33_2, C34_2, C35_2, C36_2, C37_2, C38_2
 O1_3, O2_3, O3_3, O4_3, N1_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3,
 C9_3, C10_3, C11_3, C12_3, C13_3, C14_3, C15_3, C16_3, C17_3, C18_3, C19_3,
 C20_3, C21_3, C22_3, C23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3,
 C31_3, C32_3, C33_3, C34_3, C35_3, C36_3, C37_3, C38_3
 O1_4, O2_4, O3_4, O4_4, N1_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4,
 C9_4, C10_4, C11_4, C12_4, C13_4, C14_4, C15_4, C16_4, C17_4, C18_4, C19_4,
 C20_4, C21_4, C22_4, C23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4,
 C31_4, C32_4, C33_4, C34_4, C35_4, C36_4, C37_4, C38_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 Cl3_8, N2_8, C39_8, C40_8, C41_8, C42_8, C43_8
 Cl3_9, N2_9, C39_9, C40_9, C41_9, C42_9, C43_9
 Cl3_10, N2_10, C39_10, C40_10, C41_10, C42_10, C43_10
 Cl3_13, N2_13, C39_13, C40_13, C41_13, C42_13, C43_13
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
4. Same fragment restrains
{Cl3_9, N2_9, C39_9, C40_9, C41_9, C42_9, C43_9}
{Cl3_10, N2_10, C39_10, C40_10, C41_10, C42_10, C43_10}
{Cl3_13, N2_13, C39_13, C40_13, C41_13, C42_13, C43_13}
as
{Cl3_8, N2_8, C39_8, C40_8, C41_8, C42_8, C43_8} sigma for 1-2: 0.002 1-3: 0.004
{O1_2, O2_2, O3_2, O4_2, N1_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
C9_2, C10_2, C11_2, C12_2, C13_2, C14_2, C15_2, C16_2, C17_2, C18_2, C19_2,
C20_2, C21_2, C22_2, C23_2, C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2,
C31_2, C32_2, C33_2, C34_2, C35_2, C36_2, C37_2, C38_2}
{O1_3, O2_3, O3_3, O4_3, N1_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3,
C9_3, C10_3, C11_3, C12_3, C13_3, C14_3, C15_3, C16_3, C17_3, C18_3, C19_3,
C20_3, C21_3, C22_3, C23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3,
C31_3, C32_3, C33_3, C34_3, C35_3, C36_3, C37_3, C38_3}
{O1_4, O2_4, O3_4, O4_4, N1_4, C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4,
C9_4, C10_4, C11_4, C12_4, C13_4, C14_4, C15_4, C16_4, C17_4, C18_4, C19_4,
C20_4, C21_4, C22_4, C23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4,
C31_4, C32_4, C33_4, C34_4, C35_4, C36_4, C37_4, C38_4}
as
{O1_1, O2_1, O3_1, O4_1, N1_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1, C11_1, C12_1, C13_1, C14_1, C15_1, C16_1, C17_1, C18_1, C19_1,
C20_1, C21_1, C22_1, C23_1, C24_1, C25_1, C26_1, C27_1, C28_1, C29_1, C30_1,
C31_1, C32_1, C33_1, C34_1, C35_1, C36_1, C37_1, C38_1} sigma for 1-2: 0.002
1-3: 0.004
5. Others
 Sof(Cl3)=Sof(N2)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43)=1-FVAR(1)
 Sof(Cl3)=Sof(N2)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C2(H2), C2(H2), C2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C40(H40), C41(H41),
 C42(H42), C43(H43), C40(H40), C41(H41), C42(H42), C43(H43), C40(H40), C41(H41),
  C42(H42), C43(H43), C40(H40), C41(H41), C42(H42), C43(H43)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.74010(2) 0.56458(2) 0.70268(2) 0.01867(8) Uani 1 1 d . . . . .
Rh2 Rh 0.68671(2) 0.54747(2) 0.65118(2) 0.01797(8) Uani 1 1 d . . . . .
O1_1 O 0.82626(15) 0.52473(16) 0.68416(6) 0.0208(7) Uani 1 1 d D . . . .
O2_1 O 0.77483(15) 0.50705(16) 0.63608(7) 0.0235(7) Uani 1 1 d D . . . .
O3_1 O 0.9064(2) 0.42797(17) 0.57520(8) 0.0332(9) Uani 1 1 d D . . . .
O4_1 O 0.8140(2) 0.36542(17) 0.67182(8) 0.0395(10) Uani 1 1 d D . . . .
N1_1 N 0.86998(19) 0.40958(14) 0.62770(7) 0.0260(9) Uani 1 1 d D . . . .
C1_1 C 0.82409(17) 0.5047(2) 0.65548(8) 0.0239(9) Uani 1 1 d D . . . .
C2_1 C 0.88667(16) 0.47384(16) 0.64046(9) 0.0285(10) Uani 1 1 d D . . . .
H2_1 H 0.896574 0.501176 0.620873 0.034 Uiso 1 1 calc R U . . .
C3_1 C 0.8788(2) 0.39298(17) 0.59499(8) 0.0271(10) Uani 1 1 d D . . . .
C4_1 C 0.8510(3) 0.32600(17) 0.59074(8) 0.0313(11) Uani 1 1 d D . . . .
C5_1 C 0.8301(3) 0.30404(16) 0.62117(9) 0.0318(11) Uani 1 1 d D . . . .
C6_1 C 0.8356(3) 0.36044(18) 0.64444(9) 0.0325(12) Uani 1 1 d D . . . .
C7_1 C 0.8096(3) 0.23970(17) 0.62651(8) 0.0395(13) Uani 1 1 d D . . . .
C8_1 C 0.8065(3) 0.19871(16) 0.59869(8) 0.0362(12) Uani 1 1 d D . . . .
C9_1 C 0.8250(3) 0.22119(19) 0.56766(9) 0.0450(15) Uani 1 1 d D . . . .
C10_1 C 0.8474(3) 0.28688(17) 0.56314(8) 0.0357(12) Uani 1 1 d D . . . .
C11_1 C 0.8678(2) 0.3110(2) 0.53038(9) 0.0338(12) Uani 1 1 d D . . . .
C12_1 C 0.9157(3) 0.2797(2) 0.51233(11) 0.0368(13) Uani 1 1 d D . . . .
H12_1 H 0.936847 0.241620 0.520703 0.044 Uiso 1 1 calc R U . . .
C13_1 C 0.9333(3) 0.3034(3) 0.48183(13) 0.0482(16) Uani 1 1 d D . . . .
H13_1 H 0.967267 0.281953 0.469761 0.058 Uiso 1 1 calc R U . . .
C14_1 C 0.9024(4) 0.3571(3) 0.46904(12) 0.0523(17) Uani 1 1 d D . . . .
H14_1 H 0.914886 0.372882 0.448196 0.063 Uiso 1 1 calc R U . . .
C15_1 C 0.8536(3) 0.3880(3) 0.48618(12) 0.0471(16) Uani 1 1 d D . . . .
H15_1 H 0.831589 0.424775 0.476966 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.8355(3) 0.3662(2) 0.51717(11) 0.0382(13) Uani 1 1 d D . . . .
H16_1 H 0.801826 0.388363 0.529153 0.046 Uiso 1 1 calc R U . . .
C17_1 C 0.8158(3) 0.1779(2) 0.53855(12) 0.0635(18) Uani 1 1 d D U . . .
C18_1 C 0.7675(4) 0.1914(4) 0.51541(18) 0.083(2) Uani 1 1 d D U . . .
H18_1 H 0.740713 0.229558 0.517541 0.100 Uiso 1 1 calc R U . . .
C19_1 C 0.7580(6) 0.1492(5) 0.4887(2) 0.105(3) Uani 1 1 d D U . . .
H19_1 H 0.723762 0.157729 0.473359 0.127 Uiso 1 1 calc R U . . .
C20_1 C 0.7980(6) 0.0961(5) 0.4853(2) 0.112(3) Uani 1 1 d D U . . .
H20_1 H 0.791398 0.067461 0.467358 0.135 Uiso 1 1 calc R U . . .
C21_1 C 0.8481(5) 0.0831(4) 0.5072(2) 0.092(3) Uani 1 1 d D U . . .
H21_1 H 0.877508 0.047330 0.503572 0.110 Uiso 1 1 calc R U . . .
C22_1 C 0.8556(4) 0.1224(4) 0.53458(18) 0.077(2) Uani 1 1 d D U . . .
H22_1 H 0.887782 0.111399 0.550599 0.092 Uiso 1 1 calc R U . . .
C23_1 C 0.7875(2) 0.12852(17) 0.60279(11) 0.0336(12) Uani 1 1 d D . . . .
C24_1 C 0.8279(2) 0.08496(19) 0.61980(14) 0.0377(13) Uani 1 1 d D . . . .
H24_1 H 0.867577 0.100367 0.629815 0.045 Uiso 1 1 calc R U . . .
C25_1 C 0.8109(3) 0.0195(2) 0.62227(15) 0.0451(14) Uani 1 1 d D . . . .
H25_1 H 0.838651 -0.009521 0.634196 0.054 Uiso 1 1 calc R U . . .
C26_1 C 0.7548(3) -0.0037(2) 0.60781(15) 0.0404(13) Uani 1 1 d D . . . .
H26_1 H 0.744046 -0.048997 0.609178 0.049 Uiso 1 1 calc R U . . .
C27_1 C 0.7135(3) 0.0384(2) 0.59117(14) 0.0404(13) Uani 1 1 d D . . . .
H27_1 H 0.673878 0.022129 0.581449 0.048 Uiso 1 1 calc R U . . .
C28_1 C 0.7292(3) 0.1052(2) 0.58842(15) 0.0411(14) Uani 1 1 d D . . . .
H28_1 H 0.700556 0.134081 0.576915 0.049 Uiso 1 1 calc R U . . .
C29_1 C 0.7914(2) 0.2139(2) 0.65929(9) 0.0382(13) Uani 1 1 d D . . . .
C30_1 C 0.8383(3) 0.2138(3) 0.68405(11) 0.0465(15) Uani 1 1 d D . . . .
H30_1 H 0.880135 0.234450 0.680624 0.056 Uiso 1 1 calc R U . . .
C31_1 C 0.8255(3) 0.1842(4) 0.71358(12) 0.070(2) Uani 1 1 d D . . . .
H31_1 H 0.857777 0.184619 0.730460 0.084 Uiso 1 1 calc R U . . .
C32_1 C 0.7646(4) 0.1539(3) 0.71802(13) 0.070(2) Uani 1 1 d D . . . .
H32_1 H 0.755626 0.132496 0.738071 0.084 Uiso 1 1 calc R U . . .
C33_1 C 0.7171(3) 0.1538(3) 0.69440(14) 0.062(2) Uani 1 1 d D . . . .
H33_1 H 0.675169 0.133650 0.698119 0.074 Uiso 1 1 calc R U . . .
C34_1 C 0.7309(2) 0.1838(3) 0.66466(12) 0.0432(15) Uani 1 1 d D . . . .
H34_1 H 0.698219 0.183425 0.647946 0.052 Uiso 1 1 calc R U . . .
C35_1 C 0.95198(17) 0.4753(2) 0.66097(10) 0.0346(12) Uani 1 1 d D . . . .
C36_1 C 0.9690(2) 0.5467(2) 0.66889(14) 0.0409(14) Uani 1 1 d D . . . .
H36A_1 H 1.015489 0.549557 0.676044 0.061 Uiso 1 1 calc R U . . .
H36B_1 H 0.939673 0.562446 0.686255 0.061 Uiso 1 1 calc R U . . .
H36C_1 H 0.962752 0.573716 0.649441 0.061 Uiso 1 1 calc R U . . .
C37_1 C 1.0075(2) 0.4478(3) 0.63928(14) 0.0479(16) Uani 1 1 d D . . . .
H37A_1 H 0.999545 0.460833 0.616690 0.072 Uiso 1 1 calc R U . . .
H37B_1 H 1.007933 0.399854 0.640813 0.072 Uiso 1 1 calc R U . . .
H37C_1 H 1.050618 0.465109 0.646488 0.072 Uiso 1 1 calc R U . . .
C38_1 C 0.9479(3) 0.4339(3) 0.69193(12) 0.0444(15) Uani 1 1 d D . . . .
H38A_1 H 0.986658 0.443111 0.705702 0.067 Uiso 1 1 calc R U . . .
H38B_1 H 0.947525 0.387311 0.686134 0.067 Uiso 1 1 calc R U . . .
H38C_1 H 0.907039 0.444771 0.703770 0.067 Uiso 1 1 calc R U . . .
O1_2 O 0.70967(17) 0.47283(15) 0.71568(7) 0.0249(7) Uani 1 1 d D . . . .
O2_2 O 0.65509(17) 0.45811(15) 0.66814(6) 0.0205(6) Uani 1 1 d D . . . .
O3_2 O 0.61494(17) 0.27598(19) 0.65855(9) 0.0344(9) Uani 1 1 d D . . . .
O4_2 O 0.52880(16) 0.43956(15) 0.72112(8) 0.0262(7) Uani 1 1 d D . . . .
N1_2 N 0.58729(13) 0.35737(15) 0.69501(8) 0.0210(8) Uani 1 1 d D . . . .
C1_2 C 0.6741(2) 0.44091(17) 0.69635(8) 0.0207(9) Uani 1 1 d D . . . .
C2_2 C 0.65476(16) 0.37067(16) 0.70573(8) 0.0225(9) Uani 1 1 d D . . . .
H2_2 H 0.683403 0.342167 0.691733 0.027 Uiso 1 1 calc R U . . .
C3_2 C 0.57270(16) 0.30894(19) 0.67200(10) 0.0241(9) Uani 1 1 d D . . . .
C4_2 C 0.49919(16) 0.30852(19) 0.66779(9) 0.0217(9) Uani 1 1 d D . . . .
C5_2 C 0.47261(15) 0.3538(2) 0.68957(10) 0.0231(9) Uani 1 1 d D . . . .
C6_2 C 0.52971(16) 0.39078(18) 0.70439(10) 0.0205(8) Uani 1 1 d D . . . .
C7_2 C 0.40416(15) 0.3623(2) 0.69359(9) 0.0232(9) Uani 1 1 d D . . . .
C8_2 C 0.36260(15) 0.3247(2) 0.67286(9) 0.0236(9) Uani 1 1 d D . . . .
C9_2 C 0.38912(16) 0.2802(2) 0.65022(10) 0.0295(10) Uani 1 1 d D . . . .
C10_2 C 0.45929(16) 0.27078(18) 0.64752(9) 0.0239(9) Uani 1 1 d D . . . .
C11_2 C 0.4875(2) 0.22053(17) 0.62504(10) 0.0269(10) Uani 1 1 d D . . . .
C12_2 C 0.4730(3) 0.15518(19) 0.62832(12) 0.0353(12) Uani 1 1 d D . . . .
H12_2 H 0.442995 0.141153 0.644777 0.042 Uiso 1 1 calc R U . . .
C13_2 C 0.5020(3) 0.1094(2) 0.60768(13) 0.0441(14) Uani 1 1 d D . . . .
H13_2 H 0.490891 0.064329 0.609903 0.053 Uiso 1 1 calc R U . . .
C14_2 C 0.5461(3) 0.1283(3) 0.58427(14) 0.0517(16) Uani 1 1 d D . . . .
H14_2 H 0.566384 0.096423 0.570654 0.062 Uiso 1 1 calc R U . . .
C15_2 C 0.5610(3) 0.1929(3) 0.58046(13) 0.0444(15) Uani 1 1 d D . . . .
H15_2 H 0.590705 0.205997 0.563685 0.053 Uiso 1 1 calc R U . . .
C16_2 C 0.5332(3) 0.2403(2) 0.60089(12) 0.0317(11) Uani 1 1 d D . . . .
H16_2 H 0.544825 0.285199 0.598554 0.038 Uiso 1 1 calc R U . . .
C17_2 C 0.3438(2) 0.2444(2) 0.62733(9) 0.0327(11) Uani 1 1 d D . . . .
C18_2 C 0.3415(3) 0.2607(3) 0.59465(10) 0.0355(12) Uani 1 1 d D . . . .
H18_2 H 0.370834 0.293168 0.586336 0.043 Uiso 1 1 calc R U . . .
C19_2 C 0.2962(3) 0.2294(3) 0.57368(12) 0.0474(15) Uani 1 1 d D . . . .
H19_2 H 0.295846 0.239531 0.551138 0.057 Uiso 1 1 calc R U . . .
C20_2 C 0.2530(3) 0.1846(3) 0.58592(14) 0.0537(16) Uani 1 1 d D . . . .
H20_2 H 0.220014 0.166100 0.572147 0.064 Uiso 1 1 calc R U . . .
C21_2 C 0.2562(3) 0.1656(3) 0.61798(14) 0.0507(16) Uani 1 1 d D . . . .
H21_2 H 0.228413 0.131257 0.625698 0.061 Uiso 1 1 calc R U . . .
C22_2 C 0.3002(3) 0.1967(3) 0.63908(12) 0.0413(14) Uani 1 1 d D . . . .
H22_2 H 0.300549 0.185502 0.661490 0.050 Uiso 1 1 calc R U . . .
C23_2 C 0.28884(16) 0.3307(3) 0.67596(10) 0.0328(11) Uani 1 1 d D . . . .
C24_2 C 0.2561(2) 0.3143(3) 0.70463(11) 0.0449(15) Uani 1 1 d D . . . .
H24_2 H 0.281134 0.298407 0.722593 0.054 Uiso 1 1 calc R U . . .
C25_2 C 0.1879(2) 0.3206(4) 0.70737(14) 0.0587(19) Uani 1 1 d D . . . .
H25_2 H 0.166204 0.307252 0.726809 0.070 Uiso 1 1 calc R U . . .
C26_2 C 0.1514(2) 0.3457(4) 0.68250(16) 0.0585(19) Uani 1 1 d D . . . .
H26_2 H 0.104518 0.350618 0.684675 0.070 Uiso 1 1 calc R U . . .
C27_2 C 0.1826(2) 0.3641(4) 0.65413(14) 0.0511(16) Uani 1 1 d D . . . .
H27_2 H 0.157020 0.382017 0.636851 0.061 Uiso 1 1 calc R U . . .
C28_2 C 0.2517(2) 0.3568(3) 0.65039(12) 0.0375(12) Uani 1 1 d D . . . .
H28_2 H 0.272853 0.369515 0.630716 0.045 Uiso 1 1 calc R U . . .
C29_2 C 0.3760(2) 0.40474(19) 0.71971(8) 0.0224(9) Uani 1 1 d D . . . .
C30_2 C 0.3886(3) 0.3903(2) 0.75206(9) 0.0341(12) Uani 1 1 d D . . . .
H30_2 H 0.417500 0.354956 0.757304 0.041 Uiso 1 1 calc R U . . .
C31_2 C 0.3598(3) 0.4262(3) 0.77680(10) 0.0353(12) Uani 1 1 d D . . . .
H31_2 H 0.367462 0.415032 0.798910 0.042 Uiso 1 1 calc R U . . .
C32_2 C 0.3196(3) 0.4787(2) 0.76870(11) 0.0391(13) Uani 1 1 d D . . . .
H32_2 H 0.299303 0.503468 0.785557 0.047 Uiso 1 1 calc R U . . .
C33_2 C 0.3083(3) 0.4958(2) 0.73722(11) 0.0398(13) Uani 1 1 d D . . . .
H33_2 H 0.281719 0.532874 0.732146 0.048 Uiso 1 1 calc R U . . .
C34_2 C 0.3364(3) 0.4581(2) 0.71248(10) 0.0342(12) Uani 1 1 d D . . . .
H34_2 H 0.328190 0.469228 0.690424 0.041 Uiso 1 1 calc R U . . .
C35_2 C 0.66997(19) 0.34800(18) 0.74117(8) 0.0262(10) Uani 1 1 d D . . . .
C36_2 C 0.74545(19) 0.3395(3) 0.74484(12) 0.0346(12) Uani 1 1 d D . . . .
H36A_2 H 0.763044 0.315950 0.725949 0.052 Uiso 1 1 calc R U . . .
H36B_2 H 0.754969 0.314541 0.764644 0.052 Uiso 1 1 calc R U . . .
H36C_2 H 0.766615 0.382731 0.746279 0.052 Uiso 1 1 calc R U . . .
C37_2 C 0.6373(3) 0.2807(2) 0.74562(12) 0.0344(12) Uani 1 1 d D . . . .
H37A_2 H 0.588737 0.285397 0.744800 0.052 Uiso 1 1 calc R U . . .
H37B_2 H 0.650334 0.262353 0.766699 0.052 Uiso 1 1 calc R U . . .
H37C_2 H 0.651942 0.251252 0.728197 0.052 Uiso 1 1 calc R U . . .
C38_2 C 0.6427(3) 0.3946(2) 0.76711(10) 0.0308(12) Uani 1 1 d D . . . .
H38A_2 H 0.674101 0.430741 0.770384 0.046 Uiso 1 1 calc R U . . .
H38B_2 H 0.636851 0.370680 0.787581 0.046 Uiso 1 1 calc R U . . .
H38C_2 H 0.599645 0.412099 0.759979 0.046 Uiso 1 1 calc R U . . .
O1_3 O 0.65209(14) 0.60167(17) 0.71877(7) 0.0212(7) Uani 1 1 d D . . . .
O2_3 O 0.59998(15) 0.58597(17) 0.67087(6) 0.0217(7) Uani 1 1 d D . . . .
O3_3 O 0.40070(17) 0.59131(15) 0.69404(10) 0.0311(8) Uani 1 1 d D . . . .
O4_3 O 0.56969(14) 0.74043(18) 0.68709(10) 0.0307(8) Uani 1 1 d D . . . .
N1_3 N 0.49424(14) 0.65718(14) 0.69699(8) 0.0201(8) Uani 1 1 d D . . . .
C1_3 C 0.60176(16) 0.6010(2) 0.70083(8) 0.0227(9) Uani 1 1 d D . . . .
C2_3 C 0.53343(16) 0.61227(17) 0.71657(7) 0.0206(9) Uani 1 1 d D . . . .
H2_3 H 0.509999 0.569200 0.714595 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.42853(17) 0.64285(17) 0.68810(12) 0.0254(10) Uani 1 1 d D . . . .
C4_3 C 0.40217(17) 0.70166(17) 0.67109(11) 0.0263(10) Uani 1 1 d D . . . .
C5_3 C 0.45360(17) 0.74724(17) 0.66875(11) 0.0250(10) Uani 1 1 d D . . . .
C6_3 C 0.51401(17) 0.71797(18) 0.68471(13) 0.0274(10) Uani 1 1 d D . . . .
C7_3 C 0.44375(16) 0.80919(16) 0.65528(11) 0.0240(10) Uani 1 1 d D . . . .
C8_3 C 0.37852(16) 0.82348(17) 0.64394(11) 0.0257(10) Uani 1 1 d D . . . .
C9_3 C 0.32602(16) 0.77831(17) 0.64709(11) 0.0247(10) Uani 1 1 d D . . . .
C10_3 C 0.33771(16) 0.71499(16) 0.66067(10) 0.0237(9) Uani 1 1 d D . . . .
C11_3 C 0.28252(18) 0.66668(18) 0.66473(10) 0.0268(10) Uani 1 1 d D . . . .
C12_3 C 0.2335(3) 0.6751(2) 0.68759(13) 0.0387(13) Uani 1 1 d D . . . .
H12_3 H 0.232341 0.713951 0.700266 0.046 Uiso 1 1 calc R U . . .
C13_3 C 0.1855(3) 0.6268(3) 0.69228(14) 0.0448(14) Uani 1 1 d D . . . .
H13_3 H 0.152411 0.632696 0.708513 0.054 Uiso 1 1 calc R U . . .
C14_3 C 0.1853(3) 0.5711(2) 0.67391(13) 0.0411(12) Uani 1 1 d D . . . .
H14_3 H 0.151900 0.538787 0.677206 0.049 Uiso 1 1 calc R U . . .
C15_3 C 0.2331(2) 0.5621(2) 0.65085(15) 0.0434(13) Uani 1 1 d D . . . .
H15_3 H 0.232402 0.523565 0.637874 0.052 Uiso 1 1 calc R U . . .
C16_3 C 0.2831(3) 0.6088(2) 0.64605(13) 0.0381(13) Uani 1 1 d D . . . .
H16_3 H 0.317071 0.601539 0.630377 0.046 Uiso 1 1 calc R U . . .
C17_3 C 0.25861(19) 0.7929(2) 0.63312(11) 0.0339(11) Uani 1 1 d D . . . .
C18_3 C 0.2387(2) 0.7654(3) 0.60387(11) 0.0392(13) Uani 1 1 d D . . . .
H18_3 H 0.267798 0.736567 0.592613 0.047 Uiso 1 1 calc R U . . .
C19_3 C 0.1757(3) 0.7800(3) 0.59071(13) 0.0511(16) Uani 1 1 d D . . . .
H19_3 H 0.162676 0.762165 0.570350 0.061 Uiso 1 1 calc R U . . .
C20_3 C 0.1337(3) 0.8198(3) 0.60738(16) 0.0572(17) Uani 1 1 d D . . . .
H20_3 H 0.091134 0.829561 0.598511 0.069 Uiso 1 1 calc R U . . .
C21_3 C 0.1516(3) 0.8462(3) 0.63690(16) 0.0561(18) Uani 1 1 d D . . . .
H21_3 H 0.121070 0.873152 0.648445 0.067 Uiso 1 1 calc R U . . .
C22_3 C 0.2143(2) 0.8334(3) 0.64983(14) 0.0481(16) Uani 1 1 d D . . . .
H22_3 H 0.226972 0.852264 0.670020 0.058 Uiso 1 1 calc R U . . .
C23_3 C 0.3661(2) 0.88715(18) 0.62715(10) 0.0291(11) Uani 1 1 d D . . . .
C24_3 C 0.3321(3) 0.9382(2) 0.64221(13) 0.0419(14) Uani 1 1 d D . . . .
H24_3 H 0.312012 0.931222 0.662837 0.050 Uiso 1 1 calc R U . . .
C25_3 C 0.3270(3) 0.9989(2) 0.62755(14) 0.0449(15) Uani 1 1 d D . . . .
H25_3 H 0.305644 1.033765 0.638727 0.054 Uiso 1 1 calc R U . . .
C26_3 C 0.3522(3) 1.0092(2) 0.59732(14) 0.0476(15) Uani 1 1 d D . . . .
H26_3 H 0.346226 1.050402 0.586924 0.057 Uiso 1 1 calc R U . . .
C27_3 C 0.3864(4) 0.9597(3) 0.58187(13) 0.0513(16) Uani 1 1 d D . . . .
H27_3 H 0.405060 0.967414 0.560998 0.062 Uiso 1 1 calc R U . . .
C28_3 C 0.3940(3) 0.8982(2) 0.59653(11) 0.0390(13) Uani 1 1 d D . . . .
H28_3 H 0.417874 0.864352 0.585762 0.047 Uiso 1 1 calc R U . . .
C29_3 C 0.49837(18) 0.85851(17) 0.65215(11) 0.0259(10) Uani 1 1 d D . . . .
C30_3 C 0.4913(2) 0.91949(18) 0.66666(11) 0.0272(11) Uani 1 1 d D . . . .
H30_3 H 0.453807 0.927754 0.680130 0.033 Uiso 1 1 calc R U . . .
C31_3 C 0.5378(2) 0.96838(19) 0.66189(12) 0.0294(11) Uani 1 1 d D . . . .
H31_3 H 0.534747 1.008674 0.673366 0.035 Uiso 1 1 calc R U . . .
C32_3 C 0.5890(3) 0.9575(2) 0.64007(14) 0.0376(13) Uani 1 1 d D . . . .
H32_3 H 0.619627 0.991828 0.635609 0.045 Uiso 1 1 calc R U . . .
C33_3 C 0.5966(2) 0.8988(2) 0.62480(13) 0.0290(11) Uani 1 1 d D . . . .
H33_3 H 0.632762 0.891746 0.610330 0.035 Uiso 1 1 calc R U . . .
C34_3 C 0.5504(2) 0.8491(2) 0.63071(12) 0.0257(10) Uani 1 1 d D . . . .
H34_3 H 0.554794 0.808275 0.619832 0.031 Uiso 1 1 calc R U . . .
C35_3 C 0.53247(18) 0.62803(18) 0.75371(8) 0.0224(9) Uani 1 1 d D . . . .
C36_3 C 0.5659(3) 0.5720(2) 0.77232(10) 0.0308(11) Uani 1 1 d D . . . .
H36A_3 H 0.563085 0.580456 0.795728 0.046 Uiso 1 1 calc R U . . .
H36B_3 H 0.612842 0.568905 0.765875 0.046 Uiso 1 1 calc R U . . .
H36C_3 H 0.543303 0.530630 0.767277 0.046 Uiso 1 1 calc R U . . .
C37_3 C 0.4593(2) 0.6306(3) 0.76434(13) 0.0357(13) Uani 1 1 d D . . . .
H37A_3 H 0.438694 0.587557 0.761016 0.054 Uiso 1 1 calc R U . . .
H37B_3 H 0.435576 0.663499 0.751403 0.054 Uiso 1 1 calc R U . . .
H37C_3 H 0.456791 0.642364 0.787407 0.054 Uiso 1 1 calc R U . . .
C38_3 C 0.5655(3) 0.6937(2) 0.76168(11) 0.0289(11) Uani 1 1 d D . . . .
H38A_3 H 0.566779 0.699690 0.785311 0.043 Uiso 1 1 calc R U . . .
H38B_3 H 0.539880 0.729352 0.751775 0.043 Uiso 1 1 calc R U . . .
H38C_3 H 0.611037 0.694057 0.753073 0.043 Uiso 1 1 calc R U . . .
O1_4 O 0.76645(17) 0.65602(15) 0.68638(6) 0.0211(6) Uani 1 1 d D . . . .
O2_4 O 0.71831(17) 0.63852(15) 0.63758(7) 0.0222(7) Uani 1 1 d D . . . .
O3_4 O 0.72256(15) 0.81558(18) 0.59004(8) 0.0285(8) Uani 1 1 d D . . . .
O4_4 O 0.87572(18) 0.66982(17) 0.62866(8) 0.0292(8) Uani 1 1 d D . . . .
N1_4 N 0.79467(16) 0.74744(16) 0.61796(7) 0.0230(8) Uani 1 1 d D . . . .
C1_4 C 0.7486(2) 0.67329(16) 0.65853(8) 0.0197(8) Uani 1 1 d D . . . .
C2_4 C 0.75814(18) 0.74519(15) 0.64844(7) 0.0218(9) Uani 1 1 d D . . . .
H2_4 H 0.712492 0.761813 0.643241 0.026 Uiso 1 1 calc R U . . .
C3_4 C 0.77373(18) 0.7837(2) 0.59095(8) 0.0222(9) Uani 1 1 d D . . . .
C4_4 C 0.82563(18) 0.7753(2) 0.56545(8) 0.0219(9) Uani 1 1 d D . . . .
C5_4 C 0.87316(18) 0.7318(2) 0.57746(8) 0.0204(9) Uani 1 1 d D . . . .
C6_4 C 0.8521(2) 0.7113(2) 0.61098(8) 0.0233(9) Uani 1 1 d D . . . .
C7_4 C 0.92790(17) 0.7111(2) 0.55927(8) 0.0220(9) Uani 1 1 d D . . . .
C8_4 C 0.93237(17) 0.7358(2) 0.52715(8) 0.0223(9) Uani 1 1 d D . . . .
C9_4 C 0.88515(17) 0.78032(18) 0.51489(8) 0.0186(9) Uani 1 1 d D . . . .
C10_4 C 0.82903(18) 0.79968(18) 0.53396(7) 0.0201(9) Uani 1 1 d D . . . .
C11_4 C 0.7783(2) 0.84510(18) 0.51990(9) 0.0245(10) Uani 1 1 d D . . . .
C12_4 C 0.7668(3) 0.9063(2) 0.53253(11) 0.0331(11) Uani 1 1 d D . . . .
H12_4 H 0.788409 0.919377 0.552030 0.040 Uiso 1 1 calc R U . . .
C13_4 C 0.7236(3) 0.9492(2) 0.51683(12) 0.0372(12) Uani 1 1 d D . . . .
H13_4 H 0.714677 0.990866 0.526165 0.045 Uiso 1 1 calc R U . . .
C14_4 C 0.6940(3) 0.9322(2) 0.48821(12) 0.0404(13) Uani 1 1 d D . . . .
H14_4 H 0.665754 0.962537 0.477395 0.049 Uiso 1 1 calc R U . . .
C15_4 C 0.7049(3) 0.8719(2) 0.47510(12) 0.0384(13) Uani 1 1 d D . . . .
H15_4 H 0.683721 0.860176 0.455275 0.046 Uiso 1 1 calc R U . . .
C16_4 C 0.7469(3) 0.8270(2) 0.49055(10) 0.0296(11) Uani 1 1 d D . . . .
H16_4 H 0.754303 0.784879 0.481398 0.036 Uiso 1 1 calc R U . . .
C17_4 C 0.8966(2) 0.81293(19) 0.48270(9) 0.0265(10) Uani 1 1 d D . . . .
C18_4 C 0.8957(3) 0.7779(2) 0.45386(10) 0.0328(11) Uani 1 1 d D . . . .
H18_4 H 0.887000 0.732128 0.454216 0.039 Uiso 1 1 calc R U . . .
C19_4 C 0.9078(3) 0.8096(3) 0.42403(10) 0.0387(13) Uani 1 1 d D . . . .
H19_4 H 0.908035 0.785218 0.404351 0.046 Uiso 1 1 calc R U . . .
C20_4 C 0.9191(3) 0.8751(3) 0.42361(11) 0.0423(14) Uani 1 1 d D . . . .
H20_4 H 0.926381 0.896590 0.403432 0.051 Uiso 1 1 calc R U . . .
C21_4 C 0.9201(3) 0.9110(2) 0.45193(12) 0.0396(13) Uani 1 1 d D . . . .
H21_4 H 0.929963 0.956518 0.451306 0.048 Uiso 1 1 calc R U . . .
C22_4 C 0.9066(3) 0.8806(2) 0.48147(11) 0.0347(12) Uani 1 1 d D . . . .
H22_4 H 0.904283 0.905858 0.500828 0.042 Uiso 1 1 calc R U . . .
C23_4 C 0.99188(18) 0.7198(2) 0.50695(9) 0.0270(10) Uani 1 1 d D . . . .
C24_4 C 1.0484(2) 0.7593(2) 0.50705(14) 0.0382(13) Uani 1 1 d D . . . .
H24_4 H 1.050122 0.796391 0.520961 0.046 Uiso 1 1 calc R U . . .
C25_4 C 1.1021(2) 0.7453(3) 0.48722(16) 0.0520(16) Uani 1 1 d D . . . .
H25_4 H 1.141454 0.771067 0.488710 0.062 Uiso 1 1 calc R U . . .
C26_4 C 1.0992(3) 0.6950(3) 0.46561(15) 0.0563(17) Uani 1 1 d D . . . .
H26_4 H 1.135210 0.687276 0.451121 0.068 Uiso 1 1 calc R U . . .
C27_4 C 1.0437(3) 0.6553(3) 0.46484(15) 0.0559(17) Uani 1 1 d D . . . .
H27_4 H 1.042259 0.619571 0.450072 0.067 Uiso 1 1 calc R U . . .
C28_4 C 0.9894(2) 0.6669(2) 0.48549(12) 0.0367(13) Uani 1 1 d D . . . .
H28_4 H 0.951461 0.639058 0.484883 0.044 Uiso 1 1 calc R U . . .
C29_4 C 0.98204(19) 0.67003(18) 0.57357(9) 0.0217(9) Uani 1 1 d D . . . .
C30_4 C 1.0169(2) 0.6920(2) 0.60058(12) 0.0342(12) Uani 1 1 d D . . . .
H30_4 H 1.003580 0.731546 0.610882 0.041 Uiso 1 1 calc R U . . .
C31_4 C 1.0705(2) 0.6574(3) 0.61277(12) 0.0380(12) Uani 1 1 d D . . . .
H31_4 H 1.096018 0.674407 0.630286 0.046 Uiso 1 1 calc R U . . .
C32_4 C 1.0862(3) 0.5976(3) 0.59901(13) 0.0409(13) Uani 1 1 d D . . . .
H32_4 H 1.122240 0.572972 0.607617 0.049 Uiso 1 1 calc R U . . .
C33_4 C 1.0512(3) 0.5733(2) 0.57338(14) 0.0420(14) Uani 1 1 d D . . . .
H33_4 H 1.062129 0.531764 0.564418 0.050 Uiso 1 1 calc R U . . .
C34_4 C 0.9989(2) 0.6101(2) 0.56045(12) 0.0318(11) Uani 1 1 d D . . . .
H34_4 H 0.974719 0.593704 0.542357 0.038 Uiso 1 1 calc R U . . .
C35_4 C 0.7861(2) 0.79279(17) 0.67485(9) 0.0277(10) Uani 1 1 d D . . . .
C36_4 C 0.7402(3) 0.7909(2) 0.70455(10) 0.0400(14) Uani 1 1 d D . . . .
H36A_4 H 0.693763 0.787217 0.697372 0.060 Uiso 1 1 calc R U . . .
H36B_4 H 0.745777 0.831218 0.717199 0.060 Uiso 1 1 calc R U . . .
H36C_4 H 0.751584 0.753011 0.718102 0.060 Uiso 1 1 calc R U . . .
C37_4 C 0.7830(3) 0.86216(19) 0.66051(12) 0.0363(13) Uani 1 1 d D . . . .
H37A_4 H 0.806748 0.863069 0.639708 0.054 Uiso 1 1 calc R U . . .
H37B_4 H 0.803814 0.893121 0.675613 0.054 Uiso 1 1 calc R U . . .
H37C_4 H 0.736333 0.874582 0.657043 0.054 Uiso 1 1 calc R U . . .
C38_4 C 0.8582(2) 0.7778(3) 0.68427(14) 0.0418(14) Uani 1 1 d D . . . .
H38A_4 H 0.863407 0.730479 0.687531 0.063 Uiso 1 1 calc R U . . .
H38B_4 H 0.869263 0.800875 0.704448 0.063 Uiso 1 1 calc R U . . .
H38C_4 H 0.888062 0.792368 0.666880 0.063 Uiso 1 1 calc R U . . .
Cl1_6 Cl 0.63473(16) 0.48095(13) 0.39511(7) 0.0861(8) Uani 1 1 d . . . . .
Cl2_6 Cl 0.69372(14) 0.48031(12) 0.45893(6) 0.0743(6) Uani 1 1 d . . . . .
C1_6 C 0.6780(5) 0.5278(4) 0.4241(2) 0.061(2) Uani 1 1 d . . . . .
H1A_6 H 0.651223 0.566714 0.430053 0.074 Uiso 1 1 calc R U . . .
H1B_6 H 0.720670 0.543183 0.414716 0.074 Uiso 1 1 calc R U . . .
Cl3_8 Cl 0.69013(10) 0.42529(8) 0.58759(4) 0.0495(4) Uani 1 1 d D . . . .
N2_8 N 0.6405(2) 0.53921(19) 0.60093(9) 0.0281(8) Uani 1 1 d D . . . .
C39_8 C 0.6496(3) 0.4972(2) 0.57709(11) 0.0361(10) Uani 1 1 d D . . . .
C40_8 C 0.6300(3) 0.5039(3) 0.54551(12) 0.0464(13) Uani 1 1 d D . . . .
H40_8 H 0.638048 0.470815 0.529766 0.056 Uiso 1 1 calc R U . . .
C41_8 C 0.5979(4) 0.5617(3) 0.53775(13) 0.0508(14) Uani 1 1 d D . . . .
H41_8 H 0.584541 0.569384 0.515925 0.061 Uiso 1 1 calc R U . . .
C42_8 C 0.5848(3) 0.6080(3) 0.56090(12) 0.0377(11) Uani 1 1 d D . . . .
H42_8 H 0.562236 0.647497 0.555685 0.045 Uiso 1 1 calc R U . . .
C43_8 C 0.6063(3) 0.5946(2) 0.59283(12) 0.0314(9) Uani 1 1 d D . . . .
H43_8 H 0.596594 0.625547 0.609420 0.038 Uiso 1 1 calc R U . . .
Cl3_9 Cl 0.76390(11) 0.64755(8) 0.46543(4) 0.0527(4) Uani 1 1 d D . . . .
N2_9 N 0.7487(3) 0.6451(2) 0.52787(10) 0.0474(11) Uani 1 1 d D . . . .
C39_9 C 0.7805(3) 0.6163(3) 0.50381(12) 0.0416(11) Uani 1 1 d D . . . .
C40_9 C 0.8246(3) 0.5656(3) 0.50577(13) 0.0471(12) Uani 1 1 d D . . . .
H40_9 H 0.846095 0.548137 0.487097 0.057 Uiso 1 1 calc R U . . .
C41_9 C 0.8360(4) 0.5411(3) 0.53656(14) 0.0549(15) Uani 1 1 d D . . . .
H41_9 H 0.865885 0.505406 0.539300 0.066 Uiso 1 1 calc R U . . .
C42_9 C 0.8051(4) 0.5672(3) 0.56315(14) 0.0583(15) Uani 1 1 d D . . . .
H42_9 H 0.813421 0.550806 0.584376 0.070 Uiso 1 1 calc R U . . .
C43_9 C 0.7605(3) 0.6195(3) 0.55795(12) 0.0491(12) Uani 1 1 d D . . . .
H43_9 H 0.737669 0.637587 0.576095 0.059 Uiso 1 1 calc R U . . .
Cl3_10 Cl 0.7299(3) 0.5526(5) 0.79346(13) 0.111(3) Uani 0.405(5) 1 d D . P A -1
N2_10 N 0.8074(6) 0.5947(9) 0.74802(18) 0.0607(15) Uani 0.405(5) 1 d D U P A -1
C39_10 C 0.8026(6) 0.5891(11) 0.77978(18) 0.0638(15) Uani 0.405(5) 1 d D . P A
-1
C40_10 C 0.8479(6) 0.6087(10) 0.8025(2) 0.061(2) Uani 0.405(5) 1 d D U P A -1
H40_10 H 0.842339 0.599455 0.825020 0.074 Uiso 0.405(5) 1 calc R U P A -1
C41_10 C 0.9022(7) 0.6429(10) 0.7908(3) 0.065(3) Uani 0.405(5) 1 d D U P A -1
H41_10 H 0.932336 0.662615 0.805710 0.078 Uiso 0.405(5) 1 calc R U P A -1
C42_10 C 0.9135(8) 0.6487(14) 0.7582(3) 0.081(7) Uani 0.405(5) 1 d D . P A -1
H42_10 H 0.953319 0.667753 0.750047 0.097 Uiso 0.405(5) 1 calc R U P A -1
C43_10 C 0.8635(7) 0.6254(11) 0.7371(2) 0.065(4) Uani 0.405(5) 1 d D . P A -1
H43_10 H 0.869049 0.631207 0.714357 0.078 Uiso 0.405(5) 1 calc R U P A -1
Cl3_13 Cl 0.7504(2) 0.66752(17) 0.77224(9) 0.0704(11) Uani 0.595(5) 1 d D . P A
-2
N2_13 N 0.7930(6) 0.5559(4) 0.75147(16) 0.0607(15) Uani 0.595(5) 1 d D . P A -2
C39_13 C 0.7892(7) 0.5924(5) 0.77773(18) 0.0638(15) Uani 0.595(5) 1 d D . P A
-2
C40_13 C 0.8157(11) 0.5794(6) 0.8076(2) 0.099(6) Uani 0.595(5) 1 d D . P A -2
H40_13 H 0.815378 0.610677 0.824681 0.119 Uiso 0.595(5) 1 calc R U P A -2
C41_13 C 0.8429(10) 0.5177(6) 0.8113(2) 0.089(5) Uani 0.595(5) 1 d D . P A -2
H41_13 H 0.855286 0.503021 0.832389 0.106 Uiso 0.595(5) 1 calc R U P A -2
C42_13 C 0.8524(9) 0.4773(5) 0.7852(2) 0.079(4) Uani 0.595(5) 1 d D . P A -2
H42_13 H 0.876919 0.437627 0.787086 0.095 Uiso 0.595(5) 1 calc R U P A -2
C43_13 C 0.8243(6) 0.4971(4) 0.7554(2) 0.059(3) Uani 0.595(5) 1 d D . P A -2
H43_13 H 0.827269 0.468322 0.737292 0.071 Uiso 0.595(5) 1 calc R U P A -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 Rh2 2.3998(5) . ?
Rh1 O1_1 2.057(3) . ?
Rh1 O1_2 2.040(3) . ?
Rh1 O1_3 2.032(3) . ?
Rh1 O1_4 2.052(3) . ?
Rh1 N2_10 2.383(9) . ?
Rh1 N2_13 2.278(7) . ?
Rh2 O2_1 2.048(3) . ?
Rh2 O2_2 2.053(3) . ?
Rh2 O2_3 2.074(3) . ?
Rh2 O2_4 2.041(3) . ?
Rh2 N2_8 2.272(4) . ?
O1_1 C1_1 1.250(3) . ?
O2_1 C1_1 1.271(3) . ?
O3_1 C3_1 1.216(4) . ?
O4_1 C6_1 1.211(4) . ?
N1_1 C2_1 1.451(4) . ?
N1_1 C3_1 1.399(4) . ?
N1_1 C6_1 1.399(4) . ?
C1_1 C2_1 1.535(4) . ?
C2_1 H2_1 1.0000 . ?
C2_1 C35_1 1.559(4) . ?
C3_1 C4_1 1.487(4) . ?
C4_1 C5_1 1.394(4) . ?
C4_1 C10_1 1.390(4) . ?
C5_1 C6_1 1.501(4) . ?
C5_1 C7_1 1.393(4) . ?
C7_1 C8_1 1.419(4) . ?
C7_1 C29_1 1.493(4) . ?
C8_1 C9_1 1.406(4) . ?
C8_1 C23_1 1.492(4) . ?
C9_1 C10_1 1.426(4) . ?
C9_1 C17_1 1.500(4) . ?
C10_1 C11_1 1.492(4) . ?
C11_1 C12_1 1.372(4) . ?
C11_1 C16_1 1.410(4) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.390(5) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.365(5) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.361(5) . ?
C15_1 H15_1 0.9500 . ?
C15_1 C16_1 1.398(4) . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.385(5) . ?
C17_1 C22_1 1.395(5) . ?
C18_1 H18_1 0.9500 . ?
C18_1 C19_1 1.408(5) . ?
C19_1 H19_1 0.9500 . ?
C19_1 C20_1 1.356(6) . ?
C20_1 H20_1 0.9500 . ?
C20_1 C21_1 1.376(6) . ?
C21_1 H21_1 0.9500 . ?
C21_1 C22_1 1.392(5) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.392(5) . ?
C23_1 C28_1 1.395(5) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.382(5) . ?
C25_1 H25_1 0.9500 . ?
C25_1 C26_1 1.359(6) . ?
C26_1 H26_1 0.9500 . ?
C26_1 C27_1 1.376(6) . ?
C27_1 H27_1 0.9500 . ?
C27_1 C28_1 1.402(5) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.387(4) . ?
C29_1 C34_1 1.380(4) . ?
C30_1 H30_1 0.9500 . ?
C30_1 C31_1 1.381(5) . ?
C31_1 H31_1 0.9500 . ?
C31_1 C32_1 1.382(5) . ?
C32_1 H32_1 0.9500 . ?
C32_1 C33_1 1.360(5) . ?
C33_1 H33_1 0.9500 . ?
C33_1 C34_1 1.395(4) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.531(4) . ?
C35_1 C37_1 1.534(4) . ?
C35_1 C38_1 1.530(4) . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
O1_2 C1_2 1.251(3) . ?
O2_2 C1_2 1.271(3) . ?
O3_2 C3_2 1.215(4) . ?
O4_2 C6_2 1.210(3) . ?
N1_2 C2_2 1.450(3) . ?
N1_2 C3_2 1.399(4) . ?
N1_2 C6_2 1.396(3) . ?
C1_2 C2_2 1.534(4) . ?
C2_2 H2_2 1.0000 . ?
C2_2 C35_2 1.560(4) . ?
C3_2 C4_2 1.486(4) . ?
C4_2 C5_2 1.393(4) . ?
C4_2 C10_2 1.389(4) . ?
C5_2 C6_2 1.501(4) . ?
C5_2 C7_2 1.395(4) . ?
C7_2 C8_2 1.417(4) . ?
C7_2 C29_2 1.492(4) . ?
C8_2 C9_2 1.406(4) . ?
C8_2 C23_2 1.491(4) . ?
C9_2 C10_2 1.426(4) . ?
C9_2 C17_2 1.499(4) . ?
C10_2 C11_2 1.493(4) . ?
C11_2 C12_2 1.372(4) . ?
C11_2 C16_2 1.410(4) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.390(5) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.364(5) . ?
C14_2 H14_2 0.9500 . ?
C14_2 C15_2 1.361(5) . ?
C15_2 H15_2 0.9500 . ?
C15_2 C16_2 1.398(4) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.385(5) . ?
C17_2 C22_2 1.395(5) . ?
C18_2 H18_2 0.9500 . ?
C18_2 C19_2 1.407(5) . ?
C19_2 H19_2 0.9500 . ?
C19_2 C20_2 1.356(6) . ?
C20_2 H20_2 0.9500 . ?
C20_2 C21_2 1.376(6) . ?
C21_2 H21_2 0.9500 . ?
C21_2 C22_2 1.392(5) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.391(5) . ?
C23_2 C28_2 1.395(5) . ?
C24_2 H24_2 0.9500 . ?
C24_2 C25_2 1.381(5) . ?
C25_2 H25_2 0.9500 . ?
C25_2 C26_2 1.359(6) . ?
C26_2 H26_2 0.9500 . ?
C26_2 C27_2 1.377(6) . ?
C27_2 H27_2 0.9500 . ?
C27_2 C28_2 1.403(5) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.387(4) . ?
C29_2 C34_2 1.380(4) . ?
C30_2 H30_2 0.9500 . ?
C30_2 C31_2 1.381(5) . ?
C31_2 H31_2 0.9500 . ?
C31_2 C32_2 1.382(5) . ?
C32_2 H32_2 0.9500 . ?
C32_2 C33_2 1.360(5) . ?
C33_2 H33_2 0.9500 . ?
C33_2 C34_2 1.394(4) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.532(4) . ?
C35_2 C37_2 1.533(4) . ?
C35_2 C38_2 1.530(4) . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C37_2 H37A_2 0.9800 . ?
C37_2 H37B_2 0.9800 . ?
C37_2 H37C_2 0.9800 . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
O1_3 C1_3 1.251(3) . ?
O2_3 C1_3 1.271(3) . ?
O3_3 C3_3 1.216(4) . ?
O4_3 C6_3 1.212(4) . ?
N1_3 C2_3 1.452(3) . ?
N1_3 C3_3 1.400(4) . ?
N1_3 C6_3 1.397(3) . ?
C1_3 C2_3 1.534(4) . ?
C2_3 H2_3 1.0000 . ?
C2_3 C35_3 1.561(4) . ?
C3_3 C4_3 1.486(4) . ?
C4_3 C5_3 1.393(4) . ?
C4_3 C10_3 1.390(4) . ?
C5_3 C6_3 1.502(4) . ?
C5_3 C7_3 1.394(4) . ?
C7_3 C8_3 1.420(4) . ?
C7_3 C29_3 1.494(4) . ?
C8_3 C9_3 1.406(4) . ?
C8_3 C23_3 1.492(4) . ?
C9_3 C10_3 1.427(4) . ?
C9_3 C17_3 1.500(4) . ?
C10_3 C11_3 1.492(4) . ?
C11_3 C12_3 1.371(4) . ?
C11_3 C16_3 1.410(4) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C13_3 1.391(5) . ?
C13_3 H13_3 0.9500 . ?
C13_3 C14_3 1.364(5) . ?
C14_3 H14_3 0.9500 . ?
C14_3 C15_3 1.361(5) . ?
C15_3 H15_3 0.9500 . ?
C15_3 C16_3 1.398(4) . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.386(5) . ?
C17_3 C22_3 1.395(5) . ?
C18_3 H18_3 0.9500 . ?
C18_3 C19_3 1.408(5) . ?
C19_3 H19_3 0.9500 . ?
C19_3 C20_3 1.356(6) . ?
C20_3 H20_3 0.9500 . ?
C20_3 C21_3 1.376(6) . ?
C21_3 H21_3 0.9500 . ?
C21_3 C22_3 1.392(5) . ?
C22_3 H22_3 0.9500 . ?
C23_3 C24_3 1.392(4) . ?
C23_3 C28_3 1.396(5) . ?
C24_3 H24_3 0.9500 . ?
C24_3 C25_3 1.380(5) . ?
C25_3 H25_3 0.9500 . ?
C25_3 C26_3 1.359(6) . ?
C26_3 H26_3 0.9500 . ?
C26_3 C27_3 1.377(6) . ?
C27_3 H27_3 0.9500 . ?
C27_3 C28_3 1.402(5) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.387(4) . ?
C29_3 C34_3 1.380(4) . ?
C30_3 H30_3 0.9500 . ?
C30_3 C31_3 1.380(5) . ?
C31_3 H31_3 0.9500 . ?
C31_3 C32_3 1.382(5) . ?
C32_3 H32_3 0.9500 . ?
C32_3 C33_3 1.361(5) . ?
C33_3 H33_3 0.9500 . ?
C33_3 C34_3 1.395(4) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.532(4) . ?
C35_3 C37_3 1.534(4) . ?
C35_3 C38_3 1.530(4) . ?
C36_3 H36A_3 0.9800 . ?
C36_3 H36B_3 0.9800 . ?
C36_3 H36C_3 0.9800 . ?
C37_3 H37A_3 0.9800 . ?
C37_3 H37B_3 0.9800 . ?
C37_3 H37C_3 0.9800 . ?
C38_3 H38A_3 0.9800 . ?
C38_3 H38B_3 0.9800 . ?
C38_3 H38C_3 0.9800 . ?
O1_4 C1_4 1.251(3) . ?
O2_4 C1_4 1.271(3) . ?
O3_4 C3_4 1.217(4) . ?
O4_4 C6_4 1.213(4) . ?
N1_4 C2_4 1.453(3) . ?
N1_4 C3_4 1.399(4) . ?
N1_4 C6_4 1.398(3) . ?
C1_4 C2_4 1.537(4) . ?
C2_4 H2_4 1.0000 . ?
C2_4 C35_4 1.561(4) . ?
C3_4 C4_4 1.488(4) . ?
C4_4 C5_4 1.394(4) . ?
C4_4 C10_4 1.389(4) . ?
C5_4 C6_4 1.501(4) . ?
C5_4 C7_4 1.395(4) . ?
C7_4 C8_4 1.418(4) . ?
C7_4 C29_4 1.492(4) . ?
C8_4 C9_4 1.406(4) . ?
C8_4 C23_4 1.491(4) . ?
C9_4 C10_4 1.428(4) . ?
C9_4 C17_4 1.500(4) . ?
C10_4 C11_4 1.493(4) . ?
C11_4 C12_4 1.372(4) . ?
C11_4 C16_4 1.411(4) . ?
C12_4 H12_4 0.9500 . ?
C12_4 C13_4 1.391(5) . ?
C13_4 H13_4 0.9500 . ?
C13_4 C14_4 1.364(5) . ?
C14_4 H14_4 0.9500 . ?
C14_4 C15_4 1.362(5) . ?
C15_4 H15_4 0.9500 . ?
C15_4 C16_4 1.398(4) . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.385(5) . ?
C17_4 C22_4 1.396(5) . ?
C18_4 H18_4 0.9500 . ?
C18_4 C19_4 1.408(5) . ?
C19_4 H19_4 0.9500 . ?
C19_4 C20_4 1.356(6) . ?
C20_4 H20_4 0.9500 . ?
C20_4 C21_4 1.376(6) . ?
C21_4 H21_4 0.9500 . ?
C21_4 C22_4 1.391(5) . ?
C22_4 H22_4 0.9500 . ?
C23_4 C24_4 1.391(5) . ?
C23_4 C28_4 1.396(5) . ?
C24_4 H24_4 0.9500 . ?
C24_4 C25_4 1.381(5) . ?
C25_4 H25_4 0.9500 . ?
C25_4 C26_4 1.359(6) . ?
C26_4 H26_4 0.9500 . ?
C26_4 C27_4 1.377(6) . ?
C27_4 H27_4 0.9500 . ?
C27_4 C28_4 1.402(5) . ?
C28_4 H28_4 0.9500 . ?
C29_4 C30_4 1.387(4) . ?
C29_4 C34_4 1.379(4) . ?
C30_4 H30_4 0.9500 . ?
C30_4 C31_4 1.381(5) . ?
C31_4 H31_4 0.9500 . ?
C31_4 C32_4 1.381(5) . ?
C32_4 H32_4 0.9500 . ?
C32_4 C33_4 1.361(5) . ?
C33_4 H33_4 0.9500 . ?
C33_4 C34_4 1.395(4) . ?
C34_4 H34_4 0.9500 . ?
C35_4 C36_4 1.531(4) . ?
C35_4 C37_4 1.535(4) . ?
C35_4 C38_4 1.529(4) . ?
C36_4 H36A_4 0.9800 . ?
C36_4 H36B_4 0.9800 . ?
C36_4 H36C_4 0.9800 . ?
C37_4 H37A_4 0.9800 . ?
C37_4 H37B_4 0.9800 . ?
C37_4 H37C_4 0.9800 . ?
C38_4 H38A_4 0.9800 . ?
C38_4 H38B_4 0.9800 . ?
C38_4 H38C_4 0.9800 . ?
Cl1_6 C1_6 1.757(8) . ?
Cl2_6 C1_6 1.759(9) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
Cl3_8 C39_8 1.733(5) . ?
N2_8 C39_8 1.315(5) . ?
N2_8 C43_8 1.363(6) . ?
C39_8 C40_8 1.364(6) . ?
C40_8 H40_8 0.9500 . ?
C40_8 C41_8 1.381(7) . ?
C41_8 H41_8 0.9500 . ?
C41_8 C42_8 1.366(7) . ?
C42_8 H42_8 0.9500 . ?
C42_8 C43_8 1.409(6) . ?
C43_8 H43_8 0.9500 . ?
Cl3_9 C39_9 1.735(5) . ?
N2_9 C39_9 1.316(5) . ?
N2_9 C43_9 1.364(6) . ?
C39_9 C40_9 1.364(6) . ?
C40_9 H40_9 0.9500 . ?
C40_9 C41_9 1.381(7) . ?
C41_9 H41_9 0.9500 . ?
C41_9 C42_9 1.366(7) . ?
C42_9 H42_9 0.9500 . ?
C42_9 C43_9 1.409(6) . ?
C43_9 H43_9 0.9500 . ?
Cl3_10 C39_10 1.733(5) . ?
N2_10 C39_10 1.315(6) . ?
N2_10 C43_10 1.364(6) . ?
C39_10 C40_10 1.364(6) . ?
C40_10 H40_10 0.9500 . ?
C40_10 C41_10 1.382(7) . ?
C41_10 H41_10 0.9500 . ?
C41_10 C42_10 1.367(7) . ?
C42_10 H42_10 0.9500 . ?
C42_10 C43_10 1.410(7) . ?
C43_10 H43_10 0.9500 . ?
Cl3_13 C39_13 1.733(5) . ?
N2_13 C39_13 1.315(6) . ?
N2_13 C43_13 1.363(6) . ?
C39_13 C40_13 1.364(6) . ?
C40_13 H40_13 0.9500 . ?
C40_13 C41_13 1.382(7) . ?
C41_13 H41_13 0.9500 . ?
C41_13 C42_13 1.366(7) . ?
C42_13 H42_13 0.9500 . ?
C42_13 C43_13 1.410(6) . ?
C43_13 H43_13 0.9500 . ?

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
O1_1 Rh1 Rh2 89.47(7) . . ?
O1_1 Rh1 N2_10 85.2(4) . . ?
O1_1 Rh1 N2_13 84.5(2) . . ?
O1_2 Rh1 Rh2 87.95(8) . . ?
O1_2 Rh1 O1_1 89.20(15) . . ?
O1_2 Rh1 O1_4 175.56(12) . . ?
O1_2 Rh1 N2_10 101.6(4) . . ?
O1_2 Rh1 N2_13 80.6(3) . . ?
O1_3 Rh1 Rh2 87.34(8) . . ?
O1_3 Rh1 O1_1 176.69(12) . . ?
O1_3 Rh1 O1_2 89.78(15) . . ?
O1_3 Rh1 O1_4 89.54(14) . . ?
O1_3 Rh1 N2_10 98.1(4) . . ?
O1_3 Rh1 N2_13 98.5(2) . . ?
O1_4 Rh1 Rh2 87.64(8) . . ?
O1_4 Rh1 O1_1 91.24(14) . . ?
O1_4 Rh1 N2_10 82.8(4) . . ?
O1_4 Rh1 N2_13 103.8(3) . . ?
N2_10 Rh1 Rh2 168.9(2) . . ?
N2_13 Rh1 Rh2 167.11(18) . . ?
O2_1 Rh2 Rh1 86.60(8) . . ?
O2_1 Rh2 O2_2 90.71(14) . . ?
O2_1 Rh2 O2_3 174.62(12) . . ?
O2_1 Rh2 N2_8 92.69(13) . . ?
O2_2 Rh2 Rh1 88.11(8) . . ?
O2_2 Rh2 O2_3 86.80(14) . . ?
O2_2 Rh2 N2_8 96.73(13) . . ?
O2_3 Rh2 Rh1 88.55(8) . . ?
O2_3 Rh2 N2_8 92.33(13) . . ?
O2_4 Rh2 Rh1 88.33(8) . . ?
O2_4 Rh2 O2_1 90.86(14) . . ?
O2_4 Rh2 O2_2 176.02(12) . . ?
O2_4 Rh2 O2_3 91.33(14) . . ?
O2_4 Rh2 N2_8 86.85(13) . . ?
N2_8 Rh2 Rh1 175.12(11) . . ?
C1_1 O1_1 Rh1 116.7(2) . . ?
C1_1 O2_1 Rh2 119.8(2) . . ?
C3_1 N1_1 C2_1 122.5(3) . . ?
C6_1 N1_1 C2_1 125.7(3) . . ?
C6_1 N1_1 C3_1 111.3(2) . . ?
O1_1 C1_1 O2_1 127.4(3) . . ?
O1_1 C1_1 C2_1 119.1(3) . . ?
O2_1 C1_1 C2_1 113.5(3) . . ?
N1_1 C2_1 C1_1 109.1(3) . . ?
N1_1 C2_1 H2_1 105.0 . . ?
N1_1 C2_1 C35_1 114.0(3) . . ?
C1_1 C2_1 H2_1 105.0 . . ?
C1_1 C2_1 C35_1 117.5(3) . . ?
C35_1 C2_1 H2_1 105.0 . . ?
O3_1 C3_1 N1_1 124.0(3) . . ?
O3_1 C3_1 C4_1 129.2(3) . . ?
N1_1 C3_1 C4_1 106.7(2) . . ?
C5_1 C4_1 C3_1 107.6(3) . . ?
C10_1 C4_1 C3_1 130.0(3) . . ?
C10_1 C4_1 C5_1 122.3(3) . . ?
C4_1 C5_1 C6_1 107.7(3) . . ?
C7_1 C5_1 C4_1 122.2(3) . . ?
C7_1 C5_1 C6_1 130.1(3) . . ?
O4_1 C6_1 N1_1 125.1(3) . . ?
O4_1 C6_1 C5_1 129.1(3) . . ?
N1_1 C6_1 C5_1 105.8(2) . . ?
C5_1 C7_1 C8_1 116.2(3) . . ?
C5_1 C7_1 C29_1 123.1(3) . . ?
C8_1 C7_1 C29_1 120.7(3) . . ?
C7_1 C8_1 C23_1 119.1(3) . . ?
C9_1 C8_1 C7_1 121.9(3) . . ?
C9_1 C8_1 C23_1 118.9(3) . . ?
C8_1 C9_1 C10_1 120.5(3) . . ?
C8_1 C9_1 C17_1 120.0(3) . . ?
C10_1 C9_1 C17_1 119.3(3) . . ?
C4_1 C10_1 C9_1 116.7(3) . . ?
C4_1 C10_1 C11_1 122.3(3) . . ?
C9_1 C10_1 C11_1 120.9(3) . . ?
C12_1 C11_1 C10_1 121.8(3) . . ?
C12_1 C11_1 C16_1 119.1(3) . . ?
C16_1 C11_1 C10_1 119.0(3) . . ?
C11_1 C12_1 H12_1 119.8 . . ?
C11_1 C12_1 C13_1 120.3(4) . . ?
C13_1 C12_1 H12_1 119.8 . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C14_1 C13_1 C12_1 120.8(4) . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C15_1 C14_1 C13_1 119.9(4) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 H15_1 119.6 . . ?
C14_1 C15_1 C16_1 120.8(4) . . ?
C16_1 C15_1 H15_1 119.6 . . ?
C11_1 C16_1 H16_1 120.5 . . ?
C15_1 C16_1 C11_1 119.0(3) . . ?
C15_1 C16_1 H16_1 120.5 . . ?
C18_1 C17_1 C9_1 121.1(4) . . ?
C18_1 C17_1 C22_1 118.8(4) . . ?
C22_1 C17_1 C9_1 120.1(4) . . ?
C17_1 C18_1 H18_1 119.7 . . ?
C17_1 C18_1 C19_1 120.5(4) . . ?
C19_1 C18_1 H18_1 119.7 . . ?
C18_1 C19_1 H19_1 120.3 . . ?
C20_1 C19_1 C18_1 119.4(5) . . ?
C20_1 C19_1 H19_1 120.3 . . ?
C19_1 C20_1 H20_1 119.4 . . ?
C19_1 C20_1 C21_1 121.2(4) . . ?
C21_1 C20_1 H20_1 119.4 . . ?
C20_1 C21_1 H21_1 120.1 . . ?
C20_1 C21_1 C22_1 119.9(5) . . ?
C22_1 C21_1 H21_1 120.1 . . ?
C17_1 C22_1 H22_1 120.0 . . ?
C21_1 C22_1 C17_1 120.0(4) . . ?
C21_1 C22_1 H22_1 120.0 . . ?
C24_1 C23_1 C8_1 121.4(3) . . ?
C24_1 C23_1 C28_1 118.9(3) . . ?
C28_1 C23_1 C8_1 119.7(3) . . ?
C23_1 C24_1 H24_1 119.7 . . ?
C25_1 C24_1 C23_1 120.6(4) . . ?
C25_1 C24_1 H24_1 119.7 . . ?
C24_1 C25_1 H25_1 119.7 . . ?
C26_1 C25_1 C24_1 120.7(4) . . ?
C26_1 C25_1 H25_1 119.7 . . ?
C25_1 C26_1 H26_1 120.1 . . ?
C25_1 C26_1 C27_1 119.9(4) . . ?
C27_1 C26_1 H26_1 120.1 . . ?
C26_1 C27_1 H27_1 119.6 . . ?
C26_1 C27_1 C28_1 120.8(4) . . ?
C28_1 C27_1 H27_1 119.6 . . ?
C23_1 C28_1 C27_1 119.1(4) . . ?
C23_1 C28_1 H28_1 120.5 . . ?
C27_1 C28_1 H28_1 120.5 . . ?
C30_1 C29_1 C7_1 119.9(3) . . ?
C34_1 C29_1 C7_1 121.1(3) . . ?
C34_1 C29_1 C30_1 118.6(3) . . ?
C29_1 C30_1 H30_1 119.3 . . ?
C31_1 C30_1 C29_1 121.4(4) . . ?
C31_1 C30_1 H30_1 119.3 . . ?
C30_1 C31_1 H31_1 120.8 . . ?
C30_1 C31_1 C32_1 118.5(4) . . ?
C32_1 C31_1 H31_1 120.8 . . ?
C31_1 C32_1 H32_1 119.2 . . ?
C33_1 C32_1 C31_1 121.7(4) . . ?
C33_1 C32_1 H32_1 119.2 . . ?
C32_1 C33_1 H33_1 120.4 . . ?
C32_1 C33_1 C34_1 119.2(4) . . ?
C34_1 C33_1 H33_1 120.4 . . ?
C29_1 C34_1 C33_1 120.6(4) . . ?
C29_1 C34_1 H34_1 119.7 . . ?
C33_1 C34_1 H34_1 119.7 . . ?
C36_1 C35_1 C2_1 108.7(3) . . ?
C36_1 C35_1 C37_1 108.0(3) . . ?
C36_1 C35_1 C38_1 111.1(3) . . ?
C37_1 C35_1 C2_1 106.8(3) . . ?
C38_1 C35_1 C2_1 113.3(3) . . ?
C38_1 C35_1 C37_1 108.7(3) . . ?
C35_1 C36_1 H36A_1 109.5 . . ?
C35_1 C36_1 H36B_1 109.5 . . ?
C35_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C35_1 C37_1 H37A_1 109.5 . . ?
C35_1 C37_1 H37B_1 109.5 . . ?
C35_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C35_1 C38_1 H38A_1 109.5 . . ?
C35_1 C38_1 H38B_1 109.5 . . ?
C35_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C1_2 O1_2 Rh1 118.8(2) . . ?
C1_2 O2_2 Rh2 117.6(2) . . ?
C3_2 N1_2 C2_2 122.2(3) . . ?
C6_2 N1_2 C2_2 126.7(3) . . ?
C6_2 N1_2 C3_2 111.0(2) . . ?
O1_2 C1_2 O2_2 127.4(3) . . ?
O1_2 C1_2 C2_2 118.1(3) . . ?
O2_2 C1_2 C2_2 114.3(3) . . ?
N1_2 C2_2 C1_2 109.6(3) . . ?
N1_2 C2_2 H2_2 104.7 . . ?
N1_2 C2_2 C35_2 114.3(3) . . ?
C1_2 C2_2 H2_2 104.7 . . ?
C1_2 C2_2 C35_2 117.6(3) . . ?
C35_2 C2_2 H2_2 104.7 . . ?
O3_2 C3_2 N1_2 123.6(3) . . ?
O3_2 C3_2 C4_2 129.5(3) . . ?
N1_2 C3_2 C4_2 106.9(2) . . ?
C5_2 C4_2 C3_2 107.5(3) . . ?
C10_2 C4_2 C3_2 130.2(3) . . ?
C10_2 C4_2 C5_2 122.2(3) . . ?
C4_2 C5_2 C6_2 107.6(2) . . ?
C4_2 C5_2 C7_2 122.4(3) . . ?
C7_2 C5_2 C6_2 129.9(3) . . ?
O4_2 C6_2 N1_2 124.8(3) . . ?
O4_2 C6_2 C5_2 129.3(3) . . ?
N1_2 C6_2 C5_2 105.9(2) . . ?
C5_2 C7_2 C8_2 116.2(3) . . ?
C5_2 C7_2 C29_2 122.1(3) . . ?
C8_2 C7_2 C29_2 121.6(3) . . ?
C7_2 C8_2 C23_2 119.2(3) . . ?
C9_2 C8_2 C7_2 121.7(3) . . ?
C9_2 C8_2 C23_2 119.1(3) . . ?
C8_2 C9_2 C10_2 120.9(3) . . ?
C8_2 C9_2 C17_2 120.1(3) . . ?
C10_2 C9_2 C17_2 119.0(3) . . ?
C4_2 C10_2 C9_2 116.6(3) . . ?
C4_2 C10_2 C11_2 122.3(3) . . ?
C9_2 C10_2 C11_2 121.1(3) . . ?
C12_2 C11_2 C10_2 121.7(3) . . ?
C12_2 C11_2 C16_2 119.1(3) . . ?
C16_2 C11_2 C10_2 119.1(3) . . ?
C11_2 C12_2 H12_2 119.9 . . ?
C11_2 C12_2 C13_2 120.3(4) . . ?
C13_2 C12_2 H12_2 119.9 . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C14_2 C13_2 C12_2 120.8(4) . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C13_2 C14_2 H14_2 120.1 . . ?
C15_2 C14_2 C13_2 119.9(4) . . ?
C15_2 C14_2 H14_2 120.1 . . ?
C14_2 C15_2 H15_2 119.6 . . ?
C14_2 C15_2 C16_2 120.9(4) . . ?
C16_2 C15_2 H15_2 119.6 . . ?
C11_2 C16_2 H16_2 120.5 . . ?
C15_2 C16_2 C11_2 119.0(3) . . ?
C15_2 C16_2 H16_2 120.5 . . ?
C18_2 C17_2 C9_2 120.9(3) . . ?
C18_2 C17_2 C22_2 118.8(3) . . ?
C22_2 C17_2 C9_2 120.2(3) . . ?
C17_2 C18_2 H18_2 119.7 . . ?
C17_2 C18_2 C19_2 120.5(4) . . ?
C19_2 C18_2 H18_2 119.7 . . ?
C18_2 C19_2 H19_2 120.3 . . ?
C20_2 C19_2 C18_2 119.4(4) . . ?
C20_2 C19_2 H19_2 120.3 . . ?
C19_2 C20_2 H20_2 119.5 . . ?
C19_2 C20_2 C21_2 121.1(4) . . ?
C21_2 C20_2 H20_2 119.5 . . ?
C20_2 C21_2 H21_2 120.1 . . ?
C20_2 C21_2 C22_2 119.9(4) . . ?
C22_2 C21_2 H21_2 120.1 . . ?
C17_2 C22_2 H22_2 120.0 . . ?
C21_2 C22_2 C17_2 120.0(4) . . ?
C21_2 C22_2 H22_2 120.0 . . ?
C24_2 C23_2 C8_2 121.4(3) . . ?
C24_2 C23_2 C28_2 118.6(3) . . ?
C28_2 C23_2 C8_2 119.8(3) . . ?
C23_2 C24_2 H24_2 119.5 . . ?
C25_2 C24_2 C23_2 121.0(4) . . ?
C25_2 C24_2 H24_2 119.5 . . ?
C24_2 C25_2 H25_2 119.7 . . ?
C26_2 C25_2 C24_2 120.6(4) . . ?
C26_2 C25_2 H25_2 119.7 . . ?
C25_2 C26_2 H26_2 120.1 . . ?
C25_2 C26_2 C27_2 119.7(4) . . ?
C27_2 C26_2 H26_2 120.1 . . ?
C26_2 C27_2 H27_2 119.5 . . ?
C26_2 C27_2 C28_2 120.9(4) . . ?
C28_2 C27_2 H27_2 119.5 . . ?
C23_2 C28_2 C27_2 119.1(4) . . ?
C23_2 C28_2 H28_2 120.5 . . ?
C27_2 C28_2 H28_2 120.5 . . ?
C30_2 C29_2 C7_2 119.9(3) . . ?
C34_2 C29_2 C7_2 121.4(3) . . ?
C34_2 C29_2 C30_2 118.7(3) . . ?
C29_2 C30_2 H30_2 119.4 . . ?
C31_2 C30_2 C29_2 121.2(3) . . ?
C31_2 C30_2 H30_2 119.4 . . ?
C30_2 C31_2 H31_2 120.7 . . ?
C30_2 C31_2 C32_2 118.6(4) . . ?
C32_2 C31_2 H31_2 120.7 . . ?
C31_2 C32_2 H32_2 119.2 . . ?
C33_2 C32_2 C31_2 121.7(3) . . ?
C33_2 C32_2 H32_2 119.2 . . ?
C32_2 C33_2 H33_2 120.4 . . ?
C32_2 C33_2 C34_2 119.1(4) . . ?
C34_2 C33_2 H33_2 120.4 . . ?
C29_2 C34_2 C33_2 120.7(3) . . ?
C29_2 C34_2 H34_2 119.7 . . ?
C33_2 C34_2 H34_2 119.7 . . ?
C36_2 C35_2 C2_2 108.6(3) . . ?
C36_2 C35_2 C37_2 108.1(3) . . ?
C37_2 C35_2 C2_2 107.1(3) . . ?
C38_2 C35_2 C2_2 113.4(3) . . ?
C38_2 C35_2 C36_2 110.8(3) . . ?
C38_2 C35_2 C37_2 108.7(3) . . ?
C35_2 C36_2 H36A_2 109.5 . . ?
C35_2 C36_2 H36B_2 109.5 . . ?
C35_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C35_2 C37_2 H37A_2 109.5 . . ?
C35_2 C37_2 H37B_2 109.5 . . ?
C35_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C35_2 C38_2 H38A_2 109.5 . . ?
C35_2 C38_2 H38B_2 109.5 . . ?
C35_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C1_3 O1_3 Rh1 120.4(2) . . ?
C1_3 O2_3 Rh2 116.5(2) . . ?
C3_3 N1_3 C2_3 121.6(3) . . ?
C6_3 N1_3 C2_3 127.4(3) . . ?
C6_3 N1_3 C3_3 111.0(2) . . ?
O1_3 C1_3 O2_3 126.7(3) . . ?
O1_3 C1_3 C2_3 118.1(3) . . ?
O2_3 C1_3 C2_3 114.9(3) . . ?
N1_3 C2_3 C1_3 110.2(3) . . ?
N1_3 C2_3 H2_3 104.8 . . ?
N1_3 C2_3 C35_3 114.0(3) . . ?
C1_3 C2_3 H2_3 104.8 . . ?
C1_3 C2_3 C35_3 117.1(3) . . ?
C35_3 C2_3 H2_3 104.8 . . ?
O3_3 C3_3 N1_3 124.1(3) . . ?
O3_3 C3_3 C4_3 129.0(3) . . ?
N1_3 C3_3 C4_3 106.8(2) . . ?
C5_3 C4_3 C3_3 107.9(3) . . ?
C10_3 C4_3 C3_3 129.4(3) . . ?
C10_3 C4_3 C5_3 122.6(3) . . ?
C4_3 C5_3 C6_3 107.6(2) . . ?
C4_3 C5_3 C7_3 121.8(3) . . ?
C7_3 C5_3 C6_3 130.4(3) . . ?
O4_3 C6_3 N1_3 124.6(3) . . ?
O4_3 C6_3 C5_3 129.0(3) . . ?
N1_3 C6_3 C5_3 106.4(2) . . ?
C5_3 C7_3 C8_3 116.6(3) . . ?
C5_3 C7_3 C29_3 122.7(3) . . ?
C8_3 C7_3 C29_3 120.7(3) . . ?
C7_3 C8_3 C23_3 119.0(3) . . ?
C9_3 C8_3 C7_3 121.8(3) . . ?
C9_3 C8_3 C23_3 119.2(3) . . ?
C8_3 C9_3 C10_3 120.4(3) . . ?
C8_3 C9_3 C17_3 120.7(3) . . ?
C10_3 C9_3 C17_3 118.5(3) . . ?
C4_3 C10_3 C9_3 116.8(3) . . ?
C4_3 C10_3 C11_3 121.8(3) . . ?
C9_3 C10_3 C11_3 121.3(3) . . ?
C12_3 C11_3 C10_3 121.8(3) . . ?
C12_3 C11_3 C16_3 118.9(3) . . ?
C16_3 C11_3 C10_3 119.1(3) . . ?
C11_3 C12_3 H12_3 119.9 . . ?
C11_3 C12_3 C13_3 120.2(4) . . ?
C13_3 C12_3 H12_3 119.9 . . ?
C12_3 C13_3 H13_3 119.5 . . ?
C14_3 C13_3 C12_3 121.0(4) . . ?
C14_3 C13_3 H13_3 119.5 . . ?
C13_3 C14_3 H14_3 120.1 . . ?
C15_3 C14_3 C13_3 119.8(4) . . ?
C15_3 C14_3 H14_3 120.1 . . ?
C14_3 C15_3 H15_3 119.6 . . ?
C14_3 C15_3 C16_3 120.8(4) . . ?
C16_3 C15_3 H15_3 119.6 . . ?
C11_3 C16_3 H16_3 120.4 . . ?
C15_3 C16_3 C11_3 119.2(3) . . ?
C15_3 C16_3 H16_3 120.4 . . ?
C18_3 C17_3 C9_3 120.9(3) . . ?
C18_3 C17_3 C22_3 118.9(3) . . ?
C22_3 C17_3 C9_3 120.2(3) . . ?
C17_3 C18_3 H18_3 119.7 . . ?
C17_3 C18_3 C19_3 120.5(4) . . ?
C19_3 C18_3 H18_3 119.7 . . ?
C18_3 C19_3 H19_3 120.3 . . ?
C20_3 C19_3 C18_3 119.4(4) . . ?
C20_3 C19_3 H19_3 120.3 . . ?
C19_3 C20_3 H20_3 119.4 . . ?
C19_3 C20_3 C21_3 121.2(4) . . ?
C21_3 C20_3 H20_3 119.4 . . ?
C20_3 C21_3 H21_3 120.0 . . ?
C20_3 C21_3 C22_3 120.0(4) . . ?
C22_3 C21_3 H21_3 120.0 . . ?
C17_3 C22_3 H22_3 120.0 . . ?
C21_3 C22_3 C17_3 120.0(4) . . ?
C21_3 C22_3 H22_3 120.0 . . ?
C24_3 C23_3 C8_3 121.8(3) . . ?
C24_3 C23_3 C28_3 118.5(3) . . ?
C28_3 C23_3 C8_3 119.4(3) . . ?
C23_3 C24_3 H24_3 119.6 . . ?
C25_3 C24_3 C23_3 120.8(4) . . ?
C25_3 C24_3 H24_3 119.6 . . ?
C24_3 C25_3 H25_3 119.6 . . ?
C26_3 C25_3 C24_3 120.8(4) . . ?
C26_3 C25_3 H25_3 119.6 . . ?
C25_3 C26_3 H26_3 120.2 . . ?
C25_3 C26_3 C27_3 119.6(4) . . ?
C27_3 C26_3 H26_3 120.2 . . ?
C26_3 C27_3 H27_3 119.6 . . ?
C26_3 C27_3 C28_3 120.9(4) . . ?
C28_3 C27_3 H27_3 119.6 . . ?
C23_3 C28_3 C27_3 119.3(4) . . ?
C23_3 C28_3 H28_3 120.4 . . ?
C27_3 C28_3 H28_3 120.4 . . ?
C30_3 C29_3 C7_3 119.5(3) . . ?
C34_3 C29_3 C7_3 121.1(3) . . ?
C34_3 C29_3 C30_3 118.5(3) . . ?
C29_3 C30_3 H30_3 119.4 . . ?
C31_3 C30_3 C29_3 121.2(3) . . ?
C31_3 C30_3 H30_3 119.4 . . ?
C30_3 C31_3 H31_3 120.7 . . ?
C30_3 C31_3 C32_3 118.6(3) . . ?
C32_3 C31_3 H31_3 120.7 . . ?
C31_3 C32_3 H32_3 119.2 . . ?
C33_3 C32_3 C31_3 121.6(3) . . ?
C33_3 C32_3 H32_3 119.2 . . ?
C32_3 C33_3 H33_3 120.5 . . ?
C32_3 C33_3 C34_3 119.0(3) . . ?
C34_3 C33_3 H33_3 120.5 . . ?
C29_3 C34_3 C33_3 120.9(3) . . ?
C29_3 C34_3 H34_3 119.6 . . ?
C33_3 C34_3 H34_3 119.6 . . ?
C36_3 C35_3 C2_3 109.3(3) . . ?
C36_3 C35_3 C37_3 107.6(3) . . ?
C36_3 C35_3 C38_3 110.9(3) . . ?
C37_3 C35_3 C2_3 107.3(3) . . ?
C38_3 C35_3 C2_3 112.6(3) . . ?
C38_3 C35_3 C37_3 108.9(3) . . ?
C35_3 C36_3 H36A_3 109.5 . . ?
C35_3 C36_3 H36B_3 109.5 . . ?
C35_3 C36_3 H36C_3 109.5 . . ?
H36A_3 C36_3 H36B_3 109.5 . . ?
H36A_3 C36_3 H36C_3 109.5 . . ?
H36B_3 C36_3 H36C_3 109.5 . . ?
C35_3 C37_3 H37A_3 109.5 . . ?
C35_3 C37_3 H37B_3 109.5 . . ?
C35_3 C37_3 H37C_3 109.5 . . ?
H37A_3 C37_3 H37B_3 109.5 . . ?
H37A_3 C37_3 H37C_3 109.5 . . ?
H37B_3 C37_3 H37C_3 109.5 . . ?
C35_3 C38_3 H38A_3 109.5 . . ?
C35_3 C38_3 H38B_3 109.5 . . ?
C35_3 C38_3 H38C_3 109.5 . . ?
H38A_3 C38_3 H38B_3 109.5 . . ?
H38A_3 C38_3 H38C_3 109.5 . . ?
H38B_3 C38_3 H38C_3 109.5 . . ?
C1_4 O1_4 Rh1 118.8(2) . . ?
C1_4 O2_4 Rh2 118.1(2) . . ?
C3_4 N1_4 C2_4 123.4(3) . . ?
C6_4 N1_4 C2_4 125.2(3) . . ?
C6_4 N1_4 C3_4 111.3(2) . . ?
O1_4 C1_4 O2_4 126.9(3) . . ?
O1_4 C1_4 C2_4 118.7(3) . . ?
O2_4 C1_4 C2_4 114.2(3) . . ?
N1_4 C2_4 C1_4 109.0(3) . . ?
N1_4 C2_4 H2_4 105.5 . . ?
N1_4 C2_4 C35_4 113.5(3) . . ?
C1_4 C2_4 H2_4 105.5 . . ?
C1_4 C2_4 C35_4 116.8(3) . . ?
C35_4 C2_4 H2_4 105.5 . . ?
O3_4 C3_4 N1_4 124.1(3) . . ?
O3_4 C3_4 C4_4 129.1(3) . . ?
N1_4 C3_4 C4_4 106.8(2) . . ?
C5_4 C4_4 C3_4 107.6(2) . . ?
C10_4 C4_4 C3_4 130.6(3) . . ?
C10_4 C4_4 C5_4 121.7(3) . . ?
C4_4 C5_4 C6_4 108.1(2) . . ?
C4_4 C5_4 C7_4 122.8(3) . . ?
C7_4 C5_4 C6_4 129.1(3) . . ?
O4_4 C6_4 N1_4 124.5(3) . . ?
O4_4 C6_4 C5_4 129.4(3) . . ?
N1_4 C6_4 C5_4 105.9(2) . . ?
C5_4 C7_4 C8_4 116.2(3) . . ?
C5_4 C7_4 C29_4 122.1(3) . . ?
C8_4 C7_4 C29_4 121.4(3) . . ?
C7_4 C8_4 C23_4 119.5(3) . . ?
C9_4 C8_4 C7_4 121.5(3) . . ?
C9_4 C8_4 C23_4 118.8(3) . . ?
C8_4 C9_4 C10_4 120.9(3) . . ?
C8_4 C9_4 C17_4 120.0(3) . . ?
C10_4 C9_4 C17_4 118.9(3) . . ?
C4_4 C10_4 C9_4 116.9(3) . . ?
C4_4 C10_4 C11_4 123.4(3) . . ?
C9_4 C10_4 C11_4 119.8(3) . . ?
C12_4 C11_4 C10_4 122.2(3) . . ?
C12_4 C11_4 C16_4 119.2(3) . . ?
C16_4 C11_4 C10_4 118.3(3) . . ?
C11_4 C12_4 H12_4 119.9 . . ?
C11_4 C12_4 C13_4 120.1(4) . . ?
C13_4 C12_4 H12_4 119.9 . . ?
C12_4 C13_4 H13_4 119.6 . . ?
C14_4 C13_4 C12_4 120.8(4) . . ?
C14_4 C13_4 H13_4 119.6 . . ?
C13_4 C14_4 H14_4 119.9 . . ?
C15_4 C14_4 C13_4 120.1(4) . . ?
C15_4 C14_4 H14_4 119.9 . . ?
C14_4 C15_4 H15_4 119.7 . . ?
C14_4 C15_4 C16_4 120.6(4) . . ?
C16_4 C15_4 H15_4 119.7 . . ?
C11_4 C16_4 H16_4 120.4 . . ?
C15_4 C16_4 C11_4 119.2(3) . . ?
C15_4 C16_4 H16_4 120.4 . . ?
C18_4 C17_4 C9_4 121.7(3) . . ?
C18_4 C17_4 C22_4 118.8(3) . . ?
C22_4 C17_4 C9_4 119.5(3) . . ?
C17_4 C18_4 H18_4 119.8 . . ?
C17_4 C18_4 C19_4 120.5(4) . . ?
C19_4 C18_4 H18_4 119.8 . . ?
C18_4 C19_4 H19_4 120.2 . . ?
C20_4 C19_4 C18_4 119.5(4) . . ?
C20_4 C19_4 H19_4 120.2 . . ?
C19_4 C20_4 H20_4 119.5 . . ?
C19_4 C20_4 C21_4 121.1(4) . . ?
C21_4 C20_4 H20_4 119.5 . . ?
C20_4 C21_4 H21_4 120.0 . . ?
C20_4 C21_4 C22_4 120.0(4) . . ?
C22_4 C21_4 H21_4 120.0 . . ?
C17_4 C22_4 H22_4 120.0 . . ?
C21_4 C22_4 C17_4 120.1(4) . . ?
C21_4 C22_4 H22_4 120.0 . . ?
C24_4 C23_4 C8_4 121.7(3) . . ?
C24_4 C23_4 C28_4 118.6(3) . . ?
C28_4 C23_4 C8_4 119.6(3) . . ?
C23_4 C24_4 H24_4 119.5 . . ?
C25_4 C24_4 C23_4 121.0(4) . . ?
C25_4 C24_4 H24_4 119.5 . . ?
C24_4 C25_4 H25_4 119.7 . . ?
C26_4 C25_4 C24_4 120.5(4) . . ?
C26_4 C25_4 H25_4 119.7 . . ?
C25_4 C26_4 H26_4 120.2 . . ?
C25_4 C26_4 C27_4 119.6(4) . . ?
C27_4 C26_4 H26_4 120.2 . . ?
C26_4 C27_4 H27_4 119.5 . . ?
C26_4 C27_4 C28_4 121.1(4) . . ?
C28_4 C27_4 H27_4 119.5 . . ?
C23_4 C28_4 C27_4 119.0(4) . . ?
C23_4 C28_4 H28_4 120.5 . . ?
C27_4 C28_4 H28_4 120.5 . . ?
C30_4 C29_4 C7_4 120.1(3) . . ?
C34_4 C29_4 C7_4 121.5(3) . . ?
C34_4 C29_4 C30_4 118.4(3) . . ?
C29_4 C30_4 H30_4 119.4 . . ?
C31_4 C30_4 C29_4 121.3(3) . . ?
C31_4 C30_4 H30_4 119.4 . . ?
C30_4 C31_4 H31_4 120.7 . . ?
C30_4 C31_4 C32_4 118.7(4) . . ?
C32_4 C31_4 H31_4 120.7 . . ?
C31_4 C32_4 H32_4 119.3 . . ?
C33_4 C32_4 C31_4 121.5(3) . . ?
C33_4 C32_4 H32_4 119.3 . . ?
C32_4 C33_4 H33_4 120.4 . . ?
C32_4 C33_4 C34_4 119.1(4) . . ?
C34_4 C33_4 H33_4 120.4 . . ?
C29_4 C34_4 C33_4 120.9(3) . . ?
C29_4 C34_4 H34_4 119.6 . . ?
C33_4 C34_4 H34_4 119.6 . . ?
C36_4 C35_4 C2_4 108.9(3) . . ?
C36_4 C35_4 C37_4 107.8(3) . . ?
C37_4 C35_4 C2_4 106.9(3) . . ?
C38_4 C35_4 C2_4 113.1(3) . . ?
C38_4 C35_4 C36_4 111.2(3) . . ?
C38_4 C35_4 C37_4 108.7(3) . . ?
C35_4 C36_4 H36A_4 109.5 . . ?
C35_4 C36_4 H36B_4 109.5 . . ?
C35_4 C36_4 H36C_4 109.5 . . ?
H36A_4 C36_4 H36B_4 109.5 . . ?
H36A_4 C36_4 H36C_4 109.5 . . ?
H36B_4 C36_4 H36C_4 109.5 . . ?
C35_4 C37_4 H37A_4 109.5 . . ?
C35_4 C37_4 H37B_4 109.5 . . ?
C35_4 C37_4 H37C_4 109.5 . . ?
H37A_4 C37_4 H37B_4 109.5 . . ?
H37A_4 C37_4 H37C_4 109.5 . . ?
H37B_4 C37_4 H37C_4 109.5 . . ?
C35_4 C38_4 H38A_4 109.5 . . ?
C35_4 C38_4 H38B_4 109.5 . . ?
C35_4 C38_4 H38C_4 109.5 . . ?
H38A_4 C38_4 H38B_4 109.5 . . ?
H38A_4 C38_4 H38C_4 109.5 . . ?
H38B_4 C38_4 H38C_4 109.5 . . ?
Cl1_6 C1_6 Cl2_6 110.0(5) . . ?
Cl1_6 C1_6 H1A_6 109.7 . . ?
Cl1_6 C1_6 H1B_6 109.7 . . ?
Cl2_6 C1_6 H1A_6 109.7 . . ?
Cl2_6 C1_6 H1B_6 109.7 . . ?
H1A_6 C1_6 H1B_6 108.2 . . ?
C39_8 N2_8 Rh2 132.1(3) . . ?
C39_8 N2_8 C43_8 115.3(4) . . ?
C43_8 N2_8 Rh2 111.5(3) . . ?
N2_8 C39_8 Cl3_8 115.5(3) . . ?
N2_8 C39_8 C40_8 127.2(5) . . ?
C40_8 C39_8 Cl3_8 117.2(4) . . ?
C39_8 C40_8 H40_8 121.9 . . ?
C39_8 C40_8 C41_8 116.1(5) . . ?
C41_8 C40_8 H40_8 121.9 . . ?
C40_8 C41_8 H41_8 119.4 . . ?
C42_8 C41_8 C40_8 121.2(5) . . ?
C42_8 C41_8 H41_8 119.4 . . ?
C41_8 C42_8 H42_8 121.4 . . ?
C41_8 C42_8 C43_8 117.2(5) . . ?
C43_8 C42_8 H42_8 121.4 . . ?
N2_8 C43_8 C42_8 122.8(4) . . ?
N2_8 C43_8 H43_8 118.6 . . ?
C42_8 C43_8 H43_8 118.6 . . ?
C39_9 N2_9 C43_9 115.3(4) . . ?
N2_9 C39_9 Cl3_9 115.3(4) . . ?
N2_9 C39_9 C40_9 127.5(5) . . ?
C40_9 C39_9 Cl3_9 117.2(4) . . ?
C39_9 C40_9 H40_9 122.1 . . ?
C39_9 C40_9 C41_9 115.9(5) . . ?
C41_9 C40_9 H40_9 122.1 . . ?
C40_9 C41_9 H41_9 119.4 . . ?
C42_9 C41_9 C40_9 121.2(5) . . ?
C42_9 C41_9 H41_9 119.4 . . ?
C41_9 C42_9 H42_9 121.2 . . ?
C41_9 C42_9 C43_9 117.6(5) . . ?
C43_9 C42_9 H42_9 121.2 . . ?
N2_9 C43_9 C42_9 122.5(5) . . ?
N2_9 C43_9 H43_9 118.7 . . ?
C42_9 C43_9 H43_9 118.7 . . ?
C39_10 N2_10 Rh1 135.6(5) . . ?
C39_10 N2_10 C43_10 115.3(5) . . ?
C43_10 N2_10 Rh1 109.2(4) . . ?
N2_10 C39_10 Cl3_10 114.9(4) . . ?
N2_10 C39_10 C40_10 127.5(5) . . ?
C40_10 C39_10 Cl3_10 117.6(4) . . ?
C39_10 C40_10 H40_10 122.1 . . ?
C39_10 C40_10 C41_10 115.7(5) . . ?
C41_10 C40_10 H40_10 122.1 . . ?
C40_10 C41_10 H41_10 119.4 . . ?
C42_10 C41_10 C40_10 121.2(6) . . ?
C42_10 C41_10 H41_10 119.4 . . ?
C41_10 C42_10 H42_10 121.4 . . ?
C41_10 C42_10 C43_10 117.2(5) . . ?
C43_10 C42_10 H42_10 121.4 . . ?
N2_10 C43_10 C42_10 122.7(5) . . ?
N2_10 C43_10 H43_10 118.7 . . ?
C42_10 C43_10 H43_10 118.7 . . ?
C39_13 N2_13 Rh1 130.7(4) . . ?
C39_13 N2_13 C43_13 115.4(4) . . ?
C43_13 N2_13 Rh1 112.8(4) . . ?
N2_13 C39_13 Cl3_13 114.9(4) . . ?
N2_13 C39_13 C40_13 127.3(5) . . ?
C40_13 C39_13 Cl3_13 117.7(4) . . ?
C39_13 C40_13 H40_13 122.2 . . ?
C39_13 C40_13 C41_13 115.6(5) . . ?
C41_13 C40_13 H40_13 122.2 . . ?
C40_13 C41_13 H41_13 119.4 . . ?
C42_13 C41_13 C40_13 121.2(6) . . ?
C42_13 C41_13 H41_13 119.4 . . ?
C41_13 C42_13 H42_13 121.5 . . ?
C41_13 C42_13 C43_13 117.1(5) . . ?
C43_13 C42_13 H42_13 121.5 . . ?
N2_13 C43_13 C42_13 122.7(5) . . ?
N2_13 C43_13 H43_13 118.7 . . ?
C42_13 C43_13 H43_13 118.7 . . ?

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
Rh1 O1_1 C1_1 O2_1 1.3(6) . . . . ?
Rh1 O1_1 C1_1 C2_1 -179.4(3) . . . . ?
Rh1 O1_2 C1_2 O2_2 2.2(7) . . . . ?
Rh1 O1_2 C1_2 C2_2 176.8(3) . . . . ?
Rh1 O1_3 C1_3 O2_3 -8.9(6) . . . . ?
Rh1 O1_3 C1_3 C2_3 164.1(3) . . . . ?
Rh1 O1_4 C1_4 O2_4 -4.6(6) . . . . ?
Rh1 O1_4 C1_4 C2_4 170.1(3) . . . . ?
Rh1 N2_10 C39_10 Cl3_10 -2(3) . . . . ?
Rh1 N2_10 C39_10 C40_10 178.6(18) . . . . ?
Rh1 N2_10 C43_10 C42_10 -180(2) . . . . ?
Rh1 N2_13 C39_13 Cl3_13 -13.8(19) . . . . ?
Rh1 N2_13 C39_13 C40_13 170.5(16) . . . . ?
Rh1 N2_13 C43_13 C42_13 -171.1(13) . . . . ?
Rh2 O2_1 C1_1 O1_1 0.1(6) . . . . ?
Rh2 O2_1 C1_1 C2_1 -179.3(2) . . . . ?
Rh2 O2_2 C1_2 O1_2 1.2(7) . . . . ?
Rh2 O2_2 C1_2 C2_2 -173.7(2) . . . . ?
Rh2 O2_3 C1_3 O1_3 8.3(6) . . . . ?
Rh2 O2_3 C1_3 C2_3 -165.0(2) . . . . ?
Rh2 O2_4 C1_4 O1_4 6.4(6) . . . . ?
Rh2 O2_4 C1_4 C2_4 -168.6(2) . . . . ?
Rh2 N2_8 C39_8 Cl3_8 15.8(7) . . . . ?
Rh2 N2_8 C39_8 C40_8 -165.1(5) . . . . ?
Rh2 N2_8 C43_8 C42_8 166.4(4) . . . . ?
O1_1 C1_1 C2_1 N1_1 126.1(4) . . . . ?
O1_1 C1_1 C2_1 C35_1 -5.7(5) . . . . ?
O2_1 C1_1 C2_1 N1_1 -54.5(5) . . . . ?
O2_1 C1_1 C2_1 C35_1 173.7(3) . . . . ?
O3_1 C3_1 C4_1 C5_1 174.6(6) . . . . ?
O3_1 C3_1 C4_1 C10_1 -2.0(10) . . . . ?
N1_1 C2_1 C35_1 C36_1 172.2(3) . . . . ?
N1_1 C2_1 C35_1 C37_1 55.9(4) . . . . ?
N1_1 C2_1 C35_1 C38_1 -63.8(4) . . . . ?
N1_1 C3_1 C4_1 C5_1 -3.2(6) . . . . ?
N1_1 C3_1 C4_1 C10_1 -179.7(6) . . . . ?
C1_1 C2_1 C35_1 C36_1 -58.3(4) . . . . ?
C1_1 C2_1 C35_1 C37_1 -174.6(4) . . . . ?
C1_1 C2_1 C35_1 C38_1 65.7(4) . . . . ?
C2_1 N1_1 C3_1 O3_1 6.9(8) . . . . ?
C2_1 N1_1 C3_1 C4_1 -175.2(4) . . . . ?
C2_1 N1_1 C6_1 O4_1 1.3(9) . . . . ?
C2_1 N1_1 C6_1 C5_1 179.5(4) . . . . ?
C3_1 N1_1 C2_1 C1_1 121.3(4) . . . . ?
C3_1 N1_1 C2_1 C35_1 -105.0(5) . . . . ?
C3_1 N1_1 C6_1 O4_1 -170.3(6) . . . . ?
C3_1 N1_1 C6_1 C5_1 7.9(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 7.8(6) . . . . ?
C3_1 C4_1 C5_1 C7_1 -171.3(5) . . . . ?
C3_1 C4_1 C10_1 C9_1 172.5(6) . . . . ?
C3_1 C4_1 C10_1 C11_1 -5.8(9) . . . . ?
C4_1 C5_1 C6_1 O4_1 168.4(6) . . . . ?
C4_1 C5_1 C6_1 N1_1 -9.7(6) . . . . ?
C4_1 C5_1 C7_1 C8_1 -4.4(9) . . . . ?
C4_1 C5_1 C7_1 C29_1 175.7(5) . . . . ?
C4_1 C10_1 C11_1 C12_1 123.1(6) . . . . ?
C4_1 C10_1 C11_1 C16_1 -59.0(8) . . . . ?
C5_1 C4_1 C10_1 C9_1 -3.6(9) . . . . ?
C5_1 C4_1 C10_1 C11_1 178.1(5) . . . . ?
C5_1 C7_1 C8_1 C9_1 1.8(9) . . . . ?
C5_1 C7_1 C8_1 C23_1 177.7(5) . . . . ?
C5_1 C7_1 C29_1 C30_1 -60.8(8) . . . . ?
C5_1 C7_1 C29_1 C34_1 126.1(6) . . . . ?
C6_1 N1_1 C2_1 C1_1 -49.4(5) . . . . ?
C6_1 N1_1 C2_1 C35_1 84.2(5) . . . . ?
C6_1 N1_1 C3_1 O3_1 178.9(5) . . . . ?
C6_1 N1_1 C3_1 C4_1 -3.2(6) . . . . ?
C6_1 C5_1 C7_1 C8_1 176.7(6) . . . . ?
C6_1 C5_1 C7_1 C29_1 -3.2(10) . . . . ?
C7_1 C5_1 C6_1 O4_1 -12.6(11) . . . . ?
C7_1 C5_1 C6_1 N1_1 169.3(6) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.2(9) . . . . ?
C7_1 C8_1 C9_1 C17_1 -175.1(5) . . . . ?
C7_1 C8_1 C23_1 C24_1 -65.7(7) . . . . ?
C7_1 C8_1 C23_1 C28_1 116.5(6) . . . . ?
C7_1 C29_1 C30_1 C31_1 -173.2(6) . . . . ?
C7_1 C29_1 C34_1 C33_1 173.3(5) . . . . ?
C8_1 C7_1 C29_1 C30_1 119.4(6) . . . . ?
C8_1 C7_1 C29_1 C34_1 -53.7(7) . . . . ?
C8_1 C9_1 C10_1 C4_1 1.0(9) . . . . ?
C8_1 C9_1 C10_1 C11_1 179.3(5) . . . . ?
C8_1 C9_1 C17_1 C18_1 109.4(8) . . . . ?
C8_1 C9_1 C17_1 C22_1 -69.8(9) . . . . ?
C8_1 C23_1 C24_1 C25_1 -177.4(5) . . . . ?
C8_1 C23_1 C28_1 C27_1 177.0(5) . . . . ?
C9_1 C8_1 C23_1 C24_1 110.4(6) . . . . ?
C9_1 C8_1 C23_1 C28_1 -67.4(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 -55.1(8) . . . . ?
C9_1 C10_1 C11_1 C16_1 122.8(6) . . . . ?
C9_1 C17_1 C18_1 C19_1 -177.9(9) . . . . ?
C9_1 C17_1 C22_1 C21_1 -178.4(8) . . . . ?
C10_1 C4_1 C5_1 C6_1 -175.3(5) . . . . ?
C10_1 C4_1 C5_1 C7_1 5.6(9) . . . . ?
C10_1 C9_1 C17_1 C18_1 -65.5(9) . . . . ?
C10_1 C9_1 C17_1 C22_1 115.2(8) . . . . ?
C10_1 C11_1 C12_1 C13_1 179.8(6) . . . . ?
C10_1 C11_1 C16_1 C15_1 -178.7(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.5(11) . . . . ?
C12_1 C11_1 C16_1 C15_1 -0.7(9) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.1(12) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.3(12) . . . . ?
C14_1 C15_1 C16_1 C11_1 -0.9(11) . . . . ?
C16_1 C11_1 C12_1 C13_1 1.9(9) . . . . ?
C17_1 C9_1 C10_1 C4_1 176.0(5) . . . . ?
C17_1 C9_1 C10_1 C11_1 -5.7(8) . . . . ?
C17_1 C18_1 C19_1 C20_1 -2(2) . . . . ?
C18_1 C17_1 C22_1 C21_1 2.3(14) . . . . ?
C18_1 C19_1 C20_1 C21_1 0(2) . . . . ?
C19_1 C20_1 C21_1 C22_1 4(2) . . . . ?
C20_1 C21_1 C22_1 C17_1 -5.0(18) . . . . ?
C22_1 C17_1 C18_1 C19_1 1.4(15) . . . . ?
C23_1 C8_1 C9_1 C10_1 -176.1(5) . . . . ?
C23_1 C8_1 C9_1 C17_1 9.0(8) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.8(10) . . . . ?
C24_1 C23_1 C28_1 C27_1 -0.8(9) . . . . ?
C24_1 C25_1 C26_1 C27_1 -1.6(10) . . . . ?
C25_1 C26_1 C27_1 C28_1 1.2(10) . . . . ?
C26_1 C27_1 C28_1 C23_1 0.0(10) . . . . ?
C28_1 C23_1 C24_1 C25_1 0.4(9) . . . . ?
C29_1 C7_1 C8_1 C9_1 -178.4(5) . . . . ?
C29_1 C7_1 C8_1 C23_1 -2.4(8) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.5(11) . . . . ?
C30_1 C29_1 C34_1 C33_1 0.0(8) . . . . ?
C30_1 C31_1 C32_1 C33_1 -1.4(11) . . . . ?
C31_1 C32_1 C33_1 C34_1 1.6(11) . . . . ?
C32_1 C33_1 C34_1 C29_1 -0.9(9) . . . . ?
C34_1 C29_1 C30_1 C31_1 0.1(9) . . . . ?
O1_2 C1_2 C2_2 N1_2 143.2(4) . . . . ?
O1_2 C1_2 C2_2 C35_2 10.5(5) . . . . ?
O2_2 C1_2 C2_2 N1_2 -41.4(5) . . . . ?
O2_2 C1_2 C2_2 C35_2 -174.1(3) . . . . ?
O3_2 C3_2 C4_2 C5_2 178.0(5) . . . . ?
O3_2 C3_2 C4_2 C10_2 -0.1(9) . . . . ?
N1_2 C2_2 C35_2 C36_2 158.1(3) . . . . ?
N1_2 C2_2 C35_2 C37_2 41.6(4) . . . . ?
N1_2 C2_2 C35_2 C38_2 -78.3(4) . . . . ?
N1_2 C3_2 C4_2 C5_2 -3.2(5) . . . . ?
N1_2 C3_2 C4_2 C10_2 178.7(5) . . . . ?
C1_2 C2_2 C35_2 C36_2 -71.4(4) . . . . ?
C1_2 C2_2 C35_2 C37_2 172.1(3) . . . . ?
C1_2 C2_2 C35_2 C38_2 52.2(4) . . . . ?
C2_2 N1_2 C3_2 O3_2 -2.4(7) . . . . ?
C2_2 N1_2 C3_2 C4_2 178.7(3) . . . . ?
C2_2 N1_2 C6_2 O4_2 6.1(7) . . . . ?
C2_2 N1_2 C6_2 C5_2 -173.9(4) . . . . ?
C3_2 N1_2 C2_2 C1_2 117.2(4) . . . . ?
C3_2 N1_2 C2_2 C35_2 -108.5(4) . . . . ?
C3_2 N1_2 C6_2 O4_2 -171.3(5) . . . . ?
C3_2 N1_2 C6_2 C5_2 8.6(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 8.3(5) . . . . ?
C3_2 C4_2 C5_2 C7_2 -175.3(5) . . . . ?
C3_2 C4_2 C10_2 C9_2 177.3(5) . . . . ?
C3_2 C4_2 C10_2 C11_2 0.1(7) . . . . ?
C4_2 C5_2 C6_2 O4_2 169.5(5) . . . . ?
C4_2 C5_2 C6_2 N1_2 -10.5(5) . . . . ?
C4_2 C5_2 C7_2 C8_2 -3.5(7) . . . . ?
C4_2 C5_2 C7_2 C29_2 172.4(4) . . . . ?
C4_2 C10_2 C11_2 C12_2 116.6(5) . . . . ?
C4_2 C10_2 C11_2 C16_2 -59.9(6) . . . . ?
C5_2 C4_2 C10_2 C9_2 -0.5(7) . . . . ?
C5_2 C4_2 C10_2 C11_2 -177.7(4) . . . . ?
C5_2 C7_2 C8_2 C9_2 1.8(7) . . . . ?
C5_2 C7_2 C8_2 C23_2 179.4(4) . . . . ?
C5_2 C7_2 C29_2 C30_2 -61.0(7) . . . . ?
C5_2 C7_2 C29_2 C34_2 120.1(5) . . . . ?
C6_2 N1_2 C2_2 C1_2 -60.0(5) . . . . ?
C6_2 N1_2 C2_2 C35_2 74.3(5) . . . . ?
C6_2 N1_2 C3_2 O3_2 175.2(5) . . . . ?
C6_2 N1_2 C3_2 C4_2 -3.7(5) . . . . ?
C6_2 C5_2 C7_2 C8_2 172.0(5) . . . . ?
C6_2 C5_2 C7_2 C29_2 -12.1(8) . . . . ?
C7_2 C5_2 C6_2 O4_2 -6.6(9) . . . . ?
C7_2 C5_2 C6_2 N1_2 173.4(5) . . . . ?
C7_2 C8_2 C9_2 C10_2 0.6(7) . . . . ?
C7_2 C8_2 C9_2 C17_2 -176.3(4) . . . . ?
C7_2 C8_2 C23_2 C24_2 -61.4(7) . . . . ?
C7_2 C8_2 C23_2 C28_2 114.9(5) . . . . ?
C7_2 C29_2 C30_2 C31_2 -175.9(5) . . . . ?
C7_2 C29_2 C34_2 C33_2 177.5(5) . . . . ?
C8_2 C7_2 C29_2 C30_2 114.7(5) . . . . ?
C8_2 C7_2 C29_2 C34_2 -64.2(6) . . . . ?
C8_2 C9_2 C10_2 C4_2 -1.2(7) . . . . ?
C8_2 C9_2 C10_2 C11_2 176.1(4) . . . . ?
C8_2 C9_2 C17_2 C18_2 107.2(6) . . . . ?
C8_2 C9_2 C17_2 C22_2 -69.0(7) . . . . ?
C8_2 C23_2 C24_2 C25_2 179.4(6) . . . . ?
C8_2 C23_2 C28_2 C27_2 -177.9(5) . . . . ?
C9_2 C8_2 C23_2 C24_2 116.4(6) . . . . ?
C9_2 C8_2 C23_2 C28_2 -67.3(7) . . . . ?
C9_2 C10_2 C11_2 C12_2 -60.6(7) . . . . ?
C9_2 C10_2 C11_2 C16_2 122.9(5) . . . . ?
C9_2 C17_2 C18_2 C19_2 -176.4(5) . . . . ?
C9_2 C17_2 C22_2 C21_2 177.3(5) . . . . ?
C10_2 C4_2 C5_2 C6_2 -173.5(4) . . . . ?
C10_2 C4_2 C5_2 C7_2 3.0(8) . . . . ?
C10_2 C9_2 C17_2 C18_2 -69.8(6) . . . . ?
C10_2 C9_2 C17_2 C22_2 114.1(6) . . . . ?
C10_2 C11_2 C12_2 C13_2 -177.7(5) . . . . ?
C10_2 C11_2 C16_2 C15_2 178.2(5) . . . . ?
C11_2 C12_2 C13_2 C14_2 1.2(9) . . . . ?
C12_2 C11_2 C16_2 C15_2 1.6(8) . . . . ?
C12_2 C13_2 C14_2 C15_2 -1.5(10) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.9(10) . . . . ?
C14_2 C15_2 C16_2 C11_2 -2.0(9) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.2(8) . . . . ?
C17_2 C9_2 C10_2 C4_2 175.7(4) . . . . ?
C17_2 C9_2 C10_2 C11_2 -7.0(6) . . . . ?
C17_2 C18_2 C19_2 C20_2 2.2(10) . . . . ?
C18_2 C17_2 C22_2 C21_2 1.0(9) . . . . ?
C18_2 C19_2 C20_2 C21_2 -5.1(11) . . . . ?
C19_2 C20_2 C21_2 C22_2 5.9(11) . . . . ?
C20_2 C21_2 C22_2 C17_2 -3.8(10) . . . . ?
C22_2 C17_2 C18_2 C19_2 -0.2(9) . . . . ?
C23_2 C8_2 C9_2 C10_2 -177.1(4) . . . . ?
C23_2 C8_2 C9_2 C17_2 6.0(6) . . . . ?
C23_2 C24_2 C25_2 C26_2 -2.8(12) . . . . ?
C24_2 C23_2 C28_2 C27_2 -1.5(9) . . . . ?
C24_2 C25_2 C26_2 C27_2 1.0(13) . . . . ?
C25_2 C26_2 C27_2 C28_2 0.5(13) . . . . ?
C26_2 C27_2 C28_2 C23_2 -0.2(11) . . . . ?
C28_2 C23_2 C24_2 C25_2 3.0(10) . . . . ?
C29_2 C7_2 C8_2 C9_2 -174.1(4) . . . . ?
C29_2 C7_2 C8_2 C23_2 3.5(6) . . . . ?
C29_2 C30_2 C31_2 C32_2 -2.1(9) . . . . ?
C30_2 C29_2 C34_2 C33_2 -1.5(8) . . . . ?
C30_2 C31_2 C32_2 C33_2 -0.5(9) . . . . ?
C31_2 C32_2 C33_2 C34_2 2.0(10) . . . . ?
C32_2 C33_2 C34_2 C29_2 -1.0(9) . . . . ?
C34_2 C29_2 C30_2 C31_2 3.1(8) . . . . ?
O1_3 C1_3 C2_3 N1_3 136.0(4) . . . . ?
O1_3 C1_3 C2_3 C35_3 3.7(5) . . . . ?
O2_3 C1_3 C2_3 N1_3 -50.1(5) . . . . ?
O2_3 C1_3 C2_3 C35_3 177.5(3) . . . . ?
O3_3 C3_3 C4_3 C5_3 -177.2(6) . . . . ?
O3_3 C3_3 C4_3 C10_3 7.2(10) . . . . ?
N1_3 C2_3 C35_3 C36_3 171.2(3) . . . . ?
N1_3 C2_3 C35_3 C37_3 54.8(4) . . . . ?
N1_3 C2_3 C35_3 C38_3 -65.1(4) . . . . ?
N1_3 C3_3 C4_3 C5_3 3.3(6) . . . . ?
N1_3 C3_3 C4_3 C10_3 -172.3(5) . . . . ?
C1_3 C2_3 C35_3 C36_3 -58.2(4) . . . . ?
C1_3 C2_3 C35_3 C37_3 -174.7(3) . . . . ?
C1_3 C2_3 C35_3 C38_3 65.5(4) . . . . ?
C2_3 N1_3 C3_3 O3_3 -4.8(7) . . . . ?
C2_3 N1_3 C3_3 C4_3 174.7(4) . . . . ?
C2_3 N1_3 C6_3 O4_3 5.0(8) . . . . ?
C2_3 N1_3 C6_3 C5_3 -175.1(4) . . . . ?
C3_3 N1_3 C2_3 C1_3 130.6(4) . . . . ?
C3_3 N1_3 C2_3 C35_3 -95.5(4) . . . . ?
C3_3 N1_3 C6_3 O4_3 -175.2(6) . . . . ?
C3_3 N1_3 C6_3 C5_3 4.7(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.5(6) . . . . ?
C3_3 C4_3 C5_3 C7_3 -177.0(5) . . . . ?
C3_3 C4_3 C10_3 C9_3 175.3(5) . . . . ?
C3_3 C4_3 C10_3 C11_3 -2.1(8) . . . . ?
C4_3 C5_3 C6_3 O4_3 177.5(6) . . . . ?
C4_3 C5_3 C6_3 N1_3 -2.5(6) . . . . ?
C4_3 C5_3 C7_3 C8_3 -0.2(7) . . . . ?
C4_3 C5_3 C7_3 C29_3 -179.2(4) . . . . ?
C4_3 C10_3 C11_3 C12_3 106.3(6) . . . . ?
C4_3 C10_3 C11_3 C16_3 -69.5(6) . . . . ?
C5_3 C4_3 C10_3 C9_3 0.3(7) . . . . ?
C5_3 C4_3 C10_3 C11_3 -177.2(4) . . . . ?
C5_3 C7_3 C8_3 C9_3 2.0(7) . . . . ?
C5_3 C7_3 C8_3 C23_3 -175.7(4) . . . . ?
C5_3 C7_3 C29_3 C30_3 -122.2(5) . . . . ?
C5_3 C7_3 C29_3 C34_3 69.0(7) . . . . ?
C6_3 N1_3 C2_3 C1_3 -49.6(5) . . . . ?
C6_3 N1_3 C2_3 C35_3 84.3(5) . . . . ?
C6_3 N1_3 C3_3 O3_3 175.4(5) . . . . ?
C6_3 N1_3 C3_3 C4_3 -5.1(6) . . . . ?
C6_3 C5_3 C7_3 C8_3 -175.7(5) . . . . ?
C6_3 C5_3 C7_3 C29_3 5.2(8) . . . . ?
C7_3 C5_3 C6_3 O4_3 -6.5(10) . . . . ?
C7_3 C5_3 C6_3 N1_3 173.6(5) . . . . ?
C7_3 C8_3 C9_3 C10_3 -2.8(7) . . . . ?
C7_3 C8_3 C9_3 C17_3 -176.2(4) . . . . ?
C7_3 C8_3 C23_3 C24_3 -106.0(6) . . . . ?
C7_3 C8_3 C23_3 C28_3 68.6(6) . . . . ?
C7_3 C29_3 C30_3 C31_3 -174.1(5) . . . . ?
C7_3 C29_3 C34_3 C33_3 171.7(5) . . . . ?
C8_3 C7_3 C29_3 C30_3 58.8(6) . . . . ?
C8_3 C7_3 C29_3 C34_3 -110.0(5) . . . . ?
C8_3 C9_3 C10_3 C4_3 1.5(7) . . . . ?
C8_3 C9_3 C10_3 C11_3 179.0(4) . . . . ?
C8_3 C9_3 C17_3 C18_3 100.8(6) . . . . ?
C8_3 C9_3 C17_3 C22_3 -80.5(6) . . . . ?
C8_3 C23_3 C24_3 C25_3 173.4(6) . . . . ?
C8_3 C23_3 C28_3 C27_3 -175.4(5) . . . . ?
C9_3 C8_3 C23_3 C24_3 76.2(7) . . . . ?
C9_3 C8_3 C23_3 C28_3 -109.1(6) . . . . ?
C9_3 C10_3 C11_3 C12_3 -71.0(6) . . . . ?
C9_3 C10_3 C11_3 C16_3 113.2(5) . . . . ?
C9_3 C17_3 C18_3 C19_3 -179.2(5) . . . . ?
C9_3 C17_3 C22_3 C21_3 -179.3(5) . . . . ?
C10_3 C4_3 C5_3 C6_3 175.5(5) . . . . ?
C10_3 C4_3 C5_3 C7_3 -1.0(8) . . . . ?
C10_3 C9_3 C17_3 C18_3 -72.8(6) . . . . ?
C10_3 C9_3 C17_3 C22_3 105.9(6) . . . . ?
C10_3 C11_3 C12_3 C13_3 -175.4(5) . . . . ?
C10_3 C11_3 C16_3 C15_3 177.1(5) . . . . ?
C11_3 C12_3 C13_3 C14_3 -1.4(10) . . . . ?
C12_3 C11_3 C16_3 C15_3 1.2(9) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.7(10) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.9(10) . . . . ?
C14_3 C15_3 C16_3 C11_3 -1.9(10) . . . . ?
C16_3 C11_3 C12_3 C13_3 0.4(9) . . . . ?
C17_3 C9_3 C10_3 C4_3 175.2(4) . . . . ?
C17_3 C9_3 C10_3 C11_3 -7.4(6) . . . . ?
C17_3 C18_3 C19_3 C20_3 -1.9(10) . . . . ?
C18_3 C17_3 C22_3 C21_3 -0.6(9) . . . . ?
C18_3 C19_3 C20_3 C21_3 0.1(11) . . . . ?
C19_3 C20_3 C21_3 C22_3 1.4(11) . . . . ?
C20_3 C21_3 C22_3 C17_3 -1.1(11) . . . . ?
C22_3 C17_3 C18_3 C19_3 2.1(9) . . . . ?
C23_3 C8_3 C9_3 C10_3 174.9(4) . . . . ?
C23_3 C8_3 C9_3 C17_3 1.4(6) . . . . ?
C23_3 C24_3 C25_3 C26_3 3.4(11) . . . . ?
C24_3 C23_3 C28_3 C27_3 -0.5(9) . . . . ?
C24_3 C25_3 C26_3 C27_3 -3.6(11) . . . . ?
C25_3 C26_3 C27_3 C28_3 1.8(11) . . . . ?
C26_3 C27_3 C28_3 C23_3 0.3(11) . . . . ?
C28_3 C23_3 C24_3 C25_3 -1.3(10) . . . . ?
C29_3 C7_3 C8_3 C9_3 -178.9(4) . . . . ?
C29_3 C7_3 C8_3 C23_3 3.4(6) . . . . ?
C29_3 C30_3 C31_3 C32_3 5.5(8) . . . . ?
C30_3 C29_3 C34_3 C33_3 2.8(8) . . . . ?
C30_3 C31_3 C32_3 C33_3 -3.9(9) . . . . ?
C31_3 C32_3 C33_3 C34_3 1.8(9) . . . . ?
C32_3 C33_3 C34_3 C29_3 -1.2(9) . . . . ?
C34_3 C29_3 C30_3 C31_3 -4.9(8) . . . . ?
O1_4 C1_4 C2_4 N1_4 126.9(4) . . . . ?
O1_4 C1_4 C2_4 C35_4 -3.5(5) . . . . ?
O2_4 C1_4 C2_4 N1_4 -57.8(4) . . . . ?
O2_4 C1_4 C2_4 C35_4 171.9(3) . . . . ?
O3_4 C3_4 C4_4 C5_4 -177.4(5) . . . . ?
O3_4 C3_4 C4_4 C10_4 -1.9(9) . . . . ?
N1_4 C2_4 C35_4 C36_4 174.8(3) . . . . ?
N1_4 C2_4 C35_4 C37_4 58.6(4) . . . . ?
N1_4 C2_4 C35_4 C38_4 -61.0(4) . . . . ?
N1_4 C3_4 C4_4 C5_4 3.4(5) . . . . ?
N1_4 C3_4 C4_4 C10_4 178.8(5) . . . . ?
C1_4 C2_4 C35_4 C36_4 -56.9(4) . . . . ?
C1_4 C2_4 C35_4 C37_4 -173.2(3) . . . . ?
C1_4 C2_4 C35_4 C38_4 67.2(4) . . . . ?
C2_4 N1_4 C3_4 O3_4 -1.6(7) . . . . ?
C2_4 N1_4 C3_4 C4_4 177.8(4) . . . . ?
C2_4 N1_4 C6_4 O4_4 6.0(8) . . . . ?
C2_4 N1_4 C6_4 C5_4 -177.8(4) . . . . ?
C3_4 N1_4 C2_4 C1_4 129.5(4) . . . . ?
C3_4 N1_4 C2_4 C35_4 -98.4(4) . . . . ?
C3_4 N1_4 C6_4 O4_4 -170.3(5) . . . . ?
C3_4 N1_4 C6_4 C5_4 5.9(5) . . . . ?
C3_4 C4_4 C5_4 C6_4 0.2(5) . . . . ?
C3_4 C4_4 C5_4 C7_4 177.7(4) . . . . ?
C3_4 C4_4 C10_4 C9_4 -177.6(5) . . . . ?
C3_4 C4_4 C10_4 C11_4 3.6(8) . . . . ?
C4_4 C5_4 C6_4 O4_4 172.4(5) . . . . ?
C4_4 C5_4 C6_4 N1_4 -3.6(5) . . . . ?
C4_4 C5_4 C7_4 C8_4 -1.2(7) . . . . ?
C4_4 C5_4 C7_4 C29_4 173.5(4) . . . . ?
C4_4 C10_4 C11_4 C12_4 62.3(7) . . . . ?
C4_4 C10_4 C11_4 C16_4 -125.0(5) . . . . ?
C5_4 C4_4 C10_4 C9_4 -2.7(7) . . . . ?
C5_4 C4_4 C10_4 C11_4 178.5(4) . . . . ?
C5_4 C7_4 C8_4 C9_4 1.9(7) . . . . ?
C5_4 C7_4 C8_4 C23_4 175.7(4) . . . . ?
C5_4 C7_4 C29_4 C30_4 -57.2(6) . . . . ?
C5_4 C7_4 C29_4 C34_4 123.1(5) . . . . ?
C6_4 N1_4 C2_4 C1_4 -46.4(5) . . . . ?
C6_4 N1_4 C2_4 C35_4 85.7(5) . . . . ?
C6_4 N1_4 C3_4 O3_4 174.8(5) . . . . ?
C6_4 N1_4 C3_4 C4_4 -5.9(5) . . . . ?
C6_4 C5_4 C7_4 C8_4 175.7(5) . . . . ?
C6_4 C5_4 C7_4 C29_4 -9.6(8) . . . . ?
C7_4 C5_4 C6_4 O4_4 -4.9(9) . . . . ?
C7_4 C5_4 C6_4 N1_4 179.1(5) . . . . ?
C7_4 C8_4 C9_4 C10_4 -3.1(7) . . . . ?
C7_4 C8_4 C9_4 C17_4 171.2(4) . . . . ?
C7_4 C8_4 C23_4 C24_4 -89.8(6) . . . . ?
C7_4 C8_4 C23_4 C28_4 95.2(5) . . . . ?
C7_4 C29_4 C30_4 C31_4 -175.0(5) . . . . ?
C7_4 C29_4 C34_4 C33_4 177.8(5) . . . . ?
C8_4 C7_4 C29_4 C30_4 117.3(5) . . . . ?
C8_4 C7_4 C29_4 C34_4 -62.4(6) . . . . ?
C8_4 C9_4 C10_4 C4_4 3.4(6) . . . . ?
C8_4 C9_4 C10_4 C11_4 -177.8(4) . . . . ?
C8_4 C9_4 C17_4 C18_4 67.6(6) . . . . ?
C8_4 C9_4 C17_4 C22_4 -114.1(5) . . . . ?
C8_4 C23_4 C24_4 C25_4 -177.3(5) . . . . ?
C8_4 C23_4 C28_4 C27_4 175.1(5) . . . . ?
C9_4 C8_4 C23_4 C24_4 84.2(6) . . . . ?
C9_4 C8_4 C23_4 C28_4 -90.8(5) . . . . ?
C9_4 C10_4 C11_4 C12_4 -116.5(5) . . . . ?
C9_4 C10_4 C11_4 C16_4 56.2(6) . . . . ?
C9_4 C17_4 C18_4 C19_4 -178.9(5) . . . . ?
C9_4 C17_4 C22_4 C21_4 177.3(5) . . . . ?
C10_4 C4_4 C5_4 C6_4 -175.8(4) . . . . ?
C10_4 C4_4 C5_4 C7_4 1.7(8) . . . . ?
C10_4 C9_4 C17_4 C18_4 -118.0(5) . . . . ?
C10_4 C9_4 C17_4 C22_4 60.3(6) . . . . ?
C10_4 C11_4 C12_4 C13_4 174.0(5) . . . . ?
C10_4 C11_4 C16_4 C15_4 -173.0(5) . . . . ?
C11_4 C12_4 C13_4 C14_4 -2.3(9) . . . . ?
C12_4 C11_4 C16_4 C15_4 -0.1(8) . . . . ?
C12_4 C13_4 C14_4 C15_4 2.0(10) . . . . ?
C13_4 C14_4 C15_4 C16_4 -0.7(10) . . . . ?
C14_4 C15_4 C16_4 C11_4 -0.3(9) . . . . ?
C16_4 C11_4 C12_4 C13_4 1.4(8) . . . . ?
C17_4 C9_4 C10_4 C4_4 -171.0(4) . . . . ?
C17_4 C9_4 C10_4 C11_4 7.9(6) . . . . ?
C17_4 C18_4 C19_4 C20_4 -1.2(9) . . . . ?
C18_4 C17_4 C22_4 C21_4 -4.3(8) . . . . ?
C18_4 C19_4 C20_4 C21_4 1.2(10) . . . . ?
C19_4 C20_4 C21_4 C22_4 -2.7(10) . . . . ?
C20_4 C21_4 C22_4 C17_4 4.3(9) . . . . ?
C22_4 C17_4 C18_4 C19_4 2.8(8) . . . . ?
C23_4 C8_4 C9_4 C10_4 -176.9(4) . . . . ?
C23_4 C8_4 C9_4 C17_4 -2.6(6) . . . . ?
C23_4 C24_4 C25_4 C26_4 4.3(10) . . . . ?
C24_4 C23_4 C28_4 C27_4 0.0(8) . . . . ?
C24_4 C25_4 C26_4 C27_4 -3.8(11) . . . . ?
C25_4 C26_4 C27_4 C28_4 1.5(11) . . . . ?
C26_4 C27_4 C28_4 C23_4 0.4(10) . . . . ?
C28_4 C23_4 C24_4 C25_4 -2.3(8) . . . . ?
C29_4 C7_4 C8_4 C9_4 -172.8(4) . . . . ?
C29_4 C7_4 C8_4 C23_4 1.0(6) . . . . ?
C29_4 C30_4 C31_4 C32_4 -4.6(9) . . . . ?
C30_4 C29_4 C34_4 C33_4 -1.9(8) . . . . ?
C30_4 C31_4 C32_4 C33_4 1.7(10) . . . . ?
C31_4 C32_4 C33_4 C34_4 1.1(10) . . . . ?
C32_4 C33_4 C34_4 C29_4 -0.9(9) . . . . ?
C34_4 C29_4 C30_4 C31_4 4.7(8) . . . . ?
Cl3_8 C39_8 C40_8 C41_8 -180.0(5) . . . . ?
N2_8 C39_8 C40_8 C41_8 0.9(11) . . . . ?
C39_8 N2_8 C43_8 C42_8 -2.9(8) . . . . ?
C39_8 C40_8 C41_8 C42_8 -2.1(11) . . . . ?
C40_8 C41_8 C42_8 C43_8 0.8(10) . . . . ?
C41_8 C42_8 C43_8 N2_8 1.9(9) . . . . ?
C43_8 N2_8 C39_8 Cl3_8 -177.6(4) . . . . ?
C43_8 N2_8 C39_8 C40_8 1.5(9) . . . . ?
Cl3_9 C39_9 C40_9 C41_9 -179.1(6) . . . . ?
N2_9 C39_9 C40_9 C41_9 1.2(11) . . . . ?
C39_9 N2_9 C43_9 C42_9 1.9(10) . . . . ?
C39_9 C40_9 C41_9 C42_9 -0.7(11) . . . . ?
C40_9 C41_9 C42_9 C43_9 0.9(12) . . . . ?
C41_9 C42_9 C43_9 N2_9 -1.5(11) . . . . ?
C43_9 N2_9 C39_9 Cl3_9 178.5(5) . . . . ?
C43_9 N2_9 C39_9 C40_9 -1.8(10) . . . . ?
Cl3_10 C39_10 C40_10 C41_10 -174.3(18) . . . . ?
N2_10 C39_10 C40_10 C41_10 5(4) . . . . ?
C39_10 N2_10 C43_10 C42_10 1(4) . . . . ?
C39_10 C40_10 C41_10 C42_10 -8(3) . . . . ?
C40_10 C41_10 C42_10 C43_10 7(4) . . . . ?
C41_10 C42_10 C43_10 N2_10 -4(4) . . . . ?
C43_10 N2_10 C39_10 Cl3_10 177.9(17) . . . . ?
C43_10 N2_10 C39_10 C40_10 -2(4) . . . . ?
Cl3_13 C39_13 C40_13 C41_13 176.7(16) . . . . ?
N2_13 C39_13 C40_13 C41_13 -8(3) . . . . ?
C39_13 N2_13 C43_13 C42_13 -2(2) . . . . ?
C39_13 C40_13 C41_13 C42_13 11(3) . . . . ?
C40_13 C41_13 C42_13 C43_13 -9(3) . . . . ?
C41_13 C42_13 C43_13 N2_13 5(3) . . . . ?
C43_13 N2_13 C39_13 Cl3_13 179.1(11) . . . . ?
C43_13 N2_13 C39_13 C40_13 3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.615 -0.822 -0.761 7692.7 1167.2 ?
2 0.037 0.583 0.236 0.0 0.0 ?
3 0.046 0.917 0.889 0.0 0.0 ?
4 0.046 0.931 0.894 0.0 0.0 ?
5 0.065 0.398 0.227 0.0 0.0 ?
6 0.074 0.546 0.301 0.0 0.0 ?
7 0.083 0.194 0.032 0.0 0.0 ?
8 0.083 0.204 0.028 0.0 0.0 ?
9 0.093 0.093 0.796 0.0 0.0 ?
10 0.093 0.889 0.838 0.0 0.0 ?
11 0.102 0.880 0.829 0.0 0.0 ?
12 0.111 0.556 0.319 0.0 0.0 ?
13 0.111 0.880 0.824 0.0 0.0 ?
14 0.120 0.574 0.324 0.0 0.0 ?
15 0.130 0.713 0.602 0.0 0.0 ?
16 0.130 0.796 0.056 0.0 0.0 ?
17 0.130 0.806 0.060 0.0 0.0 ?
18 0.130 0.954 0.778 0.0 0.0 ?
19 0.139 0.375 0.162 0.0 0.0 ?
20 0.139 0.444 0.222 0.0 0.0 ?
21 0.148 0.444 0.218 0.0 0.0 ?
22 0.148 0.481 0.384 0.0 0.0 ?
23 0.148 0.685 0.509 0.0 0.0 ?
24 0.157 0.093 0.801 0.0 0.0 ?
25 0.157 0.444 0.213 0.0 0.0 ?
26 0.157 0.648 0.403 0.0 0.0 ?
27 0.157 0.667 0.495 0.0 0.0 ?
28 0.157 0.685 0.505 0.0 0.0 ?
29 0.167 0.296 0.282 0.0 0.0 ?
30 0.176 0.204 0.829 0.0 0.0 ?
31 0.176 0.278 0.292 0.0 0.0 ?
32 0.176 0.690 0.486 0.0 0.0 ?
33 0.176 0.907 0.454 0.0 0.0 ?
34 0.185 0.148 0.912 0.0 0.0 ?
35 0.185 0.278 0.287 0.0 0.0 ?
36 0.185 0.870 0.250 0.0 0.0 ?
37 0.185 0.889 0.394 0.0 0.0 ?
38 0.194 0.157 0.912 0.0 0.0 ?
39 0.194 0.852 0.259 0.0 0.0 ?
40 0.204 0.167 0.912 0.0 0.0 ?
41 0.204 0.685 0.120 0.0 0.0 ?
42 0.204 0.769 0.977 0.0 0.0 ?
43 0.222 0.352 0.935 0.0 0.0 ?
44 0.213 0.833 0.796 0.0 0.0 ?
45 0.213 0.861 0.264 0.0 0.0 ?
46 0.222 0.620 0.852 0.0 0.0 ?
47 0.222 0.907 0.560 0.0 0.0 ?
48 0.222 0.926 0.546 0.0 -0.0 ?
49 0.231 0.009 0.394 0.0 0.0 ?
50 0.231 0.620 0.856 0.0 0.0 ?
51 0.231 0.722 0.139 0.0 0.0 ?
52 0.231 0.926 0.551 0.0 -0.0 ?
53 0.241 0.796 0.565 0.0 0.0 ?
54 0.241 0.824 0.574 0.0 0.0 ?
55 0.241 0.954 0.889 0.0 0.0 ?
56 0.241 0.963 0.894 0.0 0.0 ?
57 0.259 0.037 0.394 0.0 0.0 ?
58 0.259 0.046 0.389 0.0 0.0 ?
59 0.259 0.176 0.074 0.0 0.0 ?
60 0.259 0.204 0.065 0.0 0.0 ?
61 0.269 0.074 0.051 0.0 0.0 ?
62 0.269 0.278 0.639 0.0 0.0 ?
63 0.269 0.380 0.356 0.0 0.0 ?
64 0.278 0.648 0.435 0.0 0.0 ?
65 0.269 0.991 0.894 0.0 0.0 ?
66 0.278 0.074 0.046 0.0 0.0 ?
67 0.278 0.093 0.060 0.0 0.0 ?
68 0.278 0.380 0.352 0.0 0.0 ?
69 0.287 0.139 0.764 0.0 0.0 ?
70 0.287 0.167 0.296 0.0 0.0 ?
71 0.296 0.231 0.477 0.0 0.0 ?
72 0.296 0.315 0.620 0.0 0.0 ?
73 0.296 0.833 0.412 0.0 0.0 ?
74 0.306 0.148 0.759 0.0 0.0 ?
75 0.306 0.843 0.412 0.0 0.0 ?
76 0.315 0.111 0.894 0.0 0.0 ?
77 0.315 0.130 0.750 0.0 0.0 ?
78 0.315 0.722 0.787 0.0 0.0 ?
79 0.315 0.852 0.412 0.0 0.0 ?
80 0.324 0.093 0.954 0.0 0.0 ?
81 0.324 0.310 0.986 0.0 0.0 ?
82 0.324 0.722 0.792 0.0 0.0 ?
83 0.324 0.796 0.329 0.0 0.0 ?
84 0.333 0.704 0.782 0.0 0.0 ?
85 0.343 0.315 0.005 0.0 0.0 ?
86 0.343 0.333 0.995 0.0 0.0 ?
87 0.343 0.352 0.903 0.0 0.0 ?
88 0.343 0.556 0.713 0.0 0.0 ?
89 0.343 0.907 0.301 0.0 0.0 ?
90 0.352 0.315 0.009 0.0 0.0 ?
91 0.352 0.519 0.884 0.0 0.0 ?
92 0.352 0.556 0.718 0.0 0.0 ?
93 0.361 0.556 0.722 0.0 0.0 ?
94 0.361 0.625 0.662 0.0 0.0 ?
95 0.370 0.046 0.278 0.0 0.0 ?
96 0.370 0.194 0.560 0.0 0.0 ?
97 0.370 0.204 0.556 0.0 0.0 ?
98 0.370 0.287 0.102 0.0 0.0 ?
99 0.380 0.426 0.824 0.0 0.0 ?
100 0.389 0.120 0.324 0.0 0.0 ?
101 0.389 0.444 0.819 0.0 0.0 ?
102 0.398 0.120 0.329 0.0 0.0 ?
103 0.407 0.111 0.338 0.0 0.0 ?
104 0.407 0.907 0.296 0.0 0.0 ?
105 0.417 0.796 0.528 0.0 0.0 ?
106 0.417 0.806 0.532 0.0 0.0 ?
107 0.426 0.454 0.801 0.0 0.0 ?
108 0.435 0.602 0.727 0.0 0.0 ?
109 0.454 0.069 0.394 0.0 0.0 ?
110 0.454 0.083 0.389 0.0 0.0 ?
111 0.463 0.417 0.736 0.0 0.0 ?
112 0.537 0.917 0.764 0.0 0.0 ?
113 0.546 0.569 0.106 0.0 0.0 ?
114 0.546 0.583 0.111 0.0 0.0 ?
115 0.565 0.102 0.773 0.0 0.0 ?
116 0.574 0.954 0.699 0.0 0.0 ?
117 0.583 0.296 0.972 0.0 0.0 ?
118 0.583 0.306 0.968 0.0 0.0 ?
119 0.593 0.407 0.204 0.0 0.0 ?
120 0.593 0.611 0.162 0.0 0.0 ?
121 0.602 0.620 0.171 0.0 0.0 ?
122 0.611 0.620 0.176 0.0 0.0 ?
123 0.611 0.944 0.681 0.0 0.0 ?
124 0.620 0.926 0.676 0.0 0.0 ?
125 0.630 0.546 0.222 0.0 0.0 ?
126 0.630 0.694 0.940 0.0 0.0 ?
127 0.630 0.704 0.944 0.0 0.0 ?
128 0.630 0.787 0.398 0.0 0.0 ?
129 0.639 0.056 0.778 0.0 0.0 ?
130 0.639 0.125 0.838 0.0 0.0 ?
131 0.648 0.019 0.616 0.0 0.0 ?
132 0.648 0.056 0.782 0.0 0.0 ?
133 0.648 0.815 0.491 0.0 0.0 ?
134 0.657 0.056 0.787 0.0 0.0 ?
135 0.657 0.407 0.199 0.0 0.0 ?
136 0.657 0.815 0.495 0.0 0.0 ?
137 0.657 0.833 0.505 0.0 0.0 ?
138 0.657 0.852 0.597 0.0 0.0 ?
139 0.667 0.204 0.718 0.0 0.0 ?
140 0.676 0.222 0.708 0.0 0.0 ?
141 0.676 0.296 0.171 0.0 0.0 ?
142 0.676 0.593 0.546 0.0 0.0 ?
143 0.676 0.810 0.514 0.0 0.0 ?
144 0.685 0.222 0.713 0.0 0.0 ?
145 0.685 0.352 0.088 0.0 0.0 ?
146 0.685 0.611 0.606 0.0 0.0 ?
147 0.685 0.630 0.750 0.0 0.0 ?
148 0.694 0.343 0.088 0.0 0.0 ?
149 0.694 0.648 0.741 0.0 0.0 ?
150 0.704 0.333 0.088 0.0 0.0 ?
151 0.704 0.731 0.023 0.0 0.0 ?
152 0.704 0.815 0.880 0.0 0.0 ?
153 0.722 0.148 0.065 0.0 0.0 ?
154 0.713 0.639 0.736 0.0 0.0 ?
155 0.713 0.667 0.204 0.0 0.0 ?
156 0.722 0.574 0.454 0.0 -0.0 ?
157 0.722 0.593 0.440 0.0 0.0 ?
158 0.722 0.880 0.148 0.0 0.0 ?
159 0.731 0.491 0.606 0.0 0.0 ?
160 0.731 0.574 0.449 0.0 -0.0 ?
161 0.731 0.778 0.861 0.0 0.0 ?
162 0.731 0.880 0.144 0.0 0.0 ?
163 0.741 0.537 0.106 0.0 0.0 ?
164 0.741 0.546 0.111 0.0 0.0 ?
165 0.741 0.676 0.426 0.0 0.0 ?
166 0.741 0.704 0.435 0.0 0.0 ?
167 0.759 0.296 0.935 0.0 0.0 ?
168 0.759 0.324 0.926 0.0 0.0 ?
169 0.759 0.454 0.611 0.0 0.0 ?
170 0.759 0.463 0.606 0.0 0.0 ?
171 0.769 0.120 0.644 0.0 0.0 ?
172 0.769 0.222 0.361 0.0 0.0 ?
173 0.769 0.426 0.949 0.0 0.0 ?
174 0.769 0.509 0.106 0.0 0.0 ?
175 0.778 0.852 0.565 0.0 0.0 ?
176 0.778 0.120 0.648 0.0 0.0 ?
177 0.778 0.407 0.940 0.0 0.0 ?
178 0.778 0.426 0.954 0.0 0.0 ?
179 0.787 0.333 0.704 0.0 0.0 ?
180 0.787 0.361 0.236 0.0 0.0 ?
181 0.796 0.185 0.380 0.0 0.0 ?
182 0.796 0.269 0.523 0.0 0.0 ?
183 0.796 0.667 0.588 0.0 0.0 ?
184 0.806 0.352 0.241 0.0 0.0 ?
185 0.806 0.657 0.588 0.0 0.0 ?
186 0.815 0.370 0.250 0.0 0.0 ?
187 0.815 0.389 0.106 0.0 0.0 ?
188 0.815 0.648 0.588 0.0 0.0 ?
189 0.815 0.778 0.213 0.0 0.0 ?
190 0.824 0.190 0.014 0.0 0.0 ?
191 0.824 0.407 0.046 0.0 0.0 ?
192 0.824 0.704 0.671 0.0 0.0 ?
193 0.824 0.778 0.208 0.0 0.0 ?
194 0.833 0.796 0.218 0.0 0.0 ?
195 0.843 0.148 0.097 0.0 0.0 ?
196 0.843 0.167 0.005 0.0 0.0 ?
197 0.843 0.185 0.995 0.0 0.0 ?
198 0.843 0.593 0.699 0.0 0.0 ?
199 0.843 0.944 0.287 0.0 0.0 ?
200 0.852 0.185 0.991 0.0 0.0 ?
201 0.852 0.944 0.282 0.0 0.0 ?
202 0.852 0.981 0.116 0.0 0.0 ?
203 0.861 0.875 0.338 0.0 0.0 ?
204 0.861 0.944 0.278 0.0 0.0 ?
205 0.870 0.213 0.898 0.0 0.0 ?
206 0.870 0.296 0.444 0.0 0.0 ?
207 0.870 0.306 0.440 0.0 0.0 ?
208 0.870 0.454 0.722 0.0 0.0 ?
209 0.880 0.074 0.176 0.0 0.0 ?
210 0.889 0.056 0.181 0.0 0.0 ?
211 0.889 0.380 0.676 0.0 0.0 ?
212 0.898 0.380 0.671 0.0 0.0 ?
213 0.907 0.389 0.662 0.0 0.0 ?
214 0.907 0.593 0.704 0.0 0.0 ?
215 0.917 0.694 0.468 0.0 0.0 ?
216 0.917 0.704 0.472 0.0 0.0 ?
217 0.926 0.046 0.199 0.0 0.0 ?
218 0.935 0.898 0.273 0.0 0.0 ?
219 0.954 0.417 0.611 0.0 0.0 ?
220 0.954 0.431 0.606 0.0 0.0 ?
221 0.963 0.083 0.264 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.3
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# 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_JCS-ELN46-0036
_database_code_depnum_ccdc_archive 'CCDC 2071154'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT926_JCS-ELN46-0036      
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0134 Check
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical  
Atom-form-factors in Olex2.  
The calculated R1 value is based on spherical form factors.
;
_vrf_PLAT927_JCS-ELN46-0036      
;
PROBLEM: Reported and Calculated  wR2 Differ by .........    -0.0427 Check
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical 
Atom-form-factors in Olex2.  
The calculated wR2 is based on spherical form factors.
;
_vrf_PLAT928_JCS-ELN46-0036      
;
PROBLEM: Reported and Calculated    S value   Differ by .     -0.694 Check
RESPONSE: Refinement using NoSpherA2, an implementation of NOn-SPHERical  
Atom-form-factors in Olex2.  
The calculated S value is based on spherical form factors.
;
_audit_creation_date             2020-01-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
loop_
_audit_author_email
jsharla@emory.edu
john.bacsa@emory.edu
_chemical_formula_moiety         'C18 H18 Cl N O3'
_chemical_formula_sum            'C18 H18 Cl N O3'
_chemical_formula_weight         331.801
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'C72  H72  Cl4  N4  O12  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   8.77283(16)
_cell_length_b                   12.4768(2)
_cell_length_c                   15.4124(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1686.99(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28796
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      38.1440
_cell_measurement_theta_min      2.0930
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             696.923
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 14 2 0.3340
3 1 -21 0.2162
7 3 -18 0.2035
-8 -12 7 0.1747
10 7 -8 0.1506
12 2 -5 0.2113
-11 6 5 0.3101
-7 -3 -17 0.2666
-1 -17 -2 0.2784
0 2 -22 0.2537
1 18 0 0.2559
0 -7 20 0.2405
7 14 -4 0.1899
-10 -10 2 0.1508
10 7 -7 0.1478
-12 2 1 0.2970
-5 7 18 0.3470
7 13 7 0.1977
-5 -9 -16 0.2387
3 6 20 0.2473
-6 -4 19 0.2240
-7 -14 4 0.1482
9 12 3 0.1612
-10 -9 4 0.1452
-8 -13 -3 0.1578
11 7 5 0.1443
9 -9 -10 0.2761
-10 9 -9 0.3675

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.514
_exptl_crystal_size_min          0.303
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0712 14.2986 2.3930 -0.7070 -0.3832 -0.5944
2.7887 1.0005 -21.1333 0.1430 -0.7586 0.6357
6.5803 2.9435 -18.0306 0.4322 -0.7919 0.4314
-7.7413 -12.3050 7.4809 -0.4566 0.8403 0.2922
10.3962 6.6933 -8.3671 0.7247 -0.6865 -0.0598
11.9197 2.3481 -5.0035 0.9030 -0.4296 -0.0093
-11.3378 5.5146 5.3649 -0.9407 0.1221 -0.3166
-7.3253 -2.9101 -17.1431 -0.6033 -0.3265 0.7277
-1.2575 -17.4350 -1.9464 0.0825 0.6446 0.7600
-0.1340 2.1869 -21.5560 -0.1027 -0.7757 0.6227
1.2309 17.5030 -0.4018 -0.0928 -0.7222 -0.6854
-0.2436 -7.2011 19.8049 0.1214 0.9231 -0.3649
7.4490 13.5901 -4.3680 0.4294 -0.7869 -0.4431
-9.8832 -10.4361 2.1407 -0.6634 0.6270 0.4085
10.4056 7.3907 -7.3788 0.7210 -0.6825 -0.1199
-12.2922 1.8304 0.6199 -0.9915 0.1295 -0.0090
-4.8341 6.8799 18.1216 -0.3997 0.3811 -0.8337
7.0108 13.3647 6.9751 0.4331 -0.4077 -0.8038
-5.1828 -9.3291 -16.0430 -0.3607 -0.0695 0.9301
2.7184 6.1932 19.7879 0.2112 0.3499 -0.9127
-5.6679 -3.8298 18.7182 -0.3482 0.8354 -0.4252
-7.3471 -13.8170 3.7789 -0.4208 0.7755 0.4707
8.6638 12.3850 2.6186 0.5608 -0.5333 -0.6333
-10.1907 -9.3466 4.2767 -0.6927 0.6570 0.2974
-8.3708 -12.6499 -3.4933 -0.5375 0.5113 0.6705
10.9249 7.1919 5.0098 0.8036 -0.2850 -0.5225
9.2897 -8.6518 -9.5748 0.7990 -0.1029 0.5925
-9.5584 8.6750 -8.6366 -0.8783 -0.4781 0.0066

_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42004
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9420
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         38.16
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9563
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  80.00   0.50    7.00    --   25.69-165.00 160.00   94
  2  ω    -42.00 -10.00   0.50    7.00    --  -25.84  56.00 -36.00   64
  3  ω     42.00  93.00   0.50    7.00    --   25.69 178.00 -60.00  102
  4  ω     46.00  72.00   0.50    7.00    --   25.69 178.00-120.00   52
  5  ω    -14.00  59.00   0.50    7.00    --   25.69 -99.00 120.00  146
  6  ω    -99.00 -11.00   0.50    7.00    --  -25.84 -38.00-180.00  176
  7  ω      6.00  36.00   0.50    9.00    --  -25.84  56.00 -36.00   60
  8  ω     44.00  84.00   0.50    9.00    --   25.84  56.00 -36.00   80
  9  ω    -79.00 -19.00   0.50    9.00    --  -25.84 -77.00 150.00  120
 10  ω     43.00  98.00   0.50    9.00    --   25.84 178.00 -30.00  110
 11  ω     74.00  99.00   0.50    9.00    --   25.84  57.00-180.00   50
 12  ω    -40.00  -2.00   0.50    9.00    --   25.84 -38.00-120.00   76
 13  ω    -47.00  -8.00   0.50    9.00    --   25.84 -38.00  60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0792154000
_diffrn_orient_matrix_UB_12      -0.0108024000
_diffrn_orient_matrix_UB_13      0.0031742000
_diffrn_orient_matrix_UB_21      -0.0147992000
_diffrn_orient_matrix_UB_22      -0.0394847000
_diffrn_orient_matrix_UB_23      0.0320716000
_diffrn_orient_matrix_UB_31      -0.0068000000
_diffrn_orient_matrix_UB_32      -0.0394360000
_diffrn_orient_matrix_UB_33      -0.0328459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.924
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                8164
_reflns_number_total             8753
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.3291
_refine_diff_density_min         -0.2258
_refine_diff_density_rms         0.0339
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_d_res_high            0.5752
_refine_ls_d_res_low             9.6975
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0429
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.0381
_refine_ls_shift/su_max          0.0026
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+0.0499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          
;Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2.
Please cite:

F. Kleemiss, H. Puschmann, O. Dolomanov, S.Grabowsky - to be publsihed - 2020
NoSpherA2 makes use of tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or B3LYP - for a fragment of the crystal embedded in
an electrostatic crystal field.
The following options were used:
   SOFTWARE:       Tonto
   METHOD:         rks
   BASIS SET:      STO-3G
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2020-01-03_16-47-16
   CLUSTER RADIUS: 0
;
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 C17, H17c, H17a, H17b, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, H13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, H14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, H16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C10, H10c, H10a, H10b
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, H3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, H4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, H5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 0.70612(2) 0.276002(13) 0.331986(12) 0.03182(4) Uani 1.000000 . .
O1 O 0.43497(6) 0.49606(4) 0.60327(3) 0.02465(9) Uani 1.000000 . U
O3 O 0.35212(6) 0.34935(4) 0.44899(3) 0.02314(9) Uani 1.000000 . .
O2 O 0.68261(6) 0.48566(4) 0.57243(3) 0.02558(9) Uani 1.000000 . .
N1 N 0.55288(9) 0.33060(5) 0.19490(4) 0.02909(12) Uani 1.000000 . .
C16 C 0.26421(6) 0.63061(5) 0.42197(3) 0.01651(8) Uani 1.000000 . U
C12 C 0.26627(6) 0.43781(5) 0.43410(4) 0.01835(9) Uani 1.000000 . .
C15 C 0.10892(6) 0.63032(5) 0.40093(4) 0.01983(9) Uani 1.000000 . U
C9 C 0.55368(7) 0.50178(4) 0.55006(4) 0.01872(9) Uani 1.000000 . .
C11 C 0.34338(6) 0.53645(4) 0.43871(3) 0.01489(8) Uani 1.000000 . .
C7 C 0.50881(6) 0.53565(4) 0.46027(3) 0.01511(8) Uani 1.000000 . .
C13 C 0.11108(7) 0.43602(5) 0.41471(4) 0.02325(11) Uani 1.000000 . U
C14 C 0.03468(6) 0.53207(6) 0.39875(4) 0.02368(11) Uani 1.000000 . U
C8 C 0.61701(6) 0.61663(4) 0.42056(4) 0.01789(9) Uani 1.000000 . .
C4 C 0.44324(8) 0.50175(5) 0.16680(4) 0.02520(11) Uani 1.000000 . U
C6 C 0.62513(6) 0.50260(4) 0.39049(4) 0.01733(8) Uani 1.000000 . .
C3 C 0.49204(7) 0.53784(5) 0.24739(4) 0.02072(9) Uani 1.000000 . U
C2 C 0.57239(6) 0.46998(5) 0.30304(4) 0.01750(8) Uani 1.000000 . .
C17 C 0.02653(8) 0.73320(6) 0.38058(5) 0.02840(13) Uani 1.000000 . U
C5 C 0.47510(10) 0.39712(6) 0.14341(4) 0.03029(14) Uani 1.000000 . U
C1 C 0.59941(8) 0.36707(5) 0.27044(4) 0.02222(10) Uani 1.000000 . .
C18 C 0.28744(10) 0.24760(5) 0.43120(5) 0.03148(14) Uani 1.000000 . .
C10 C 0.46845(11) 0.47017(8) 0.69172(5) 0.03696(17) Uani 1.000000 . U
H8a H 0.7032(13) 0.6448(8) 0.4596(7) 0.036(2) Uani 1.000000 . .
H13 H 0.0571(12) 0.3642(8) 0.4098(7) 0.042(3) Uani 1.000000 . U
H8b H 0.5687(12) 0.6735(8) 0.3799(7) 0.034(2) Uani 1.000000 . .
H6 H 0.7154(12) 0.4556(9) 0.4162(6) 0.038(3) Uani 1.000000 . .
H3 H 0.4716(12) 0.6160(8) 0.2648(7) 0.040(2) Uani 1.000000 . U
H16 H 0.3233(11) 0.7027(7) 0.4232(7) 0.033(2) Uani 1.000000 . U
H4 H 0.3783(15) 0.5523(8) 0.1253(7) 0.046(3) Uani 1.000000 . U
H18a H 0.3719(15) 0.1903(8) 0.4445(10) 0.058(4) Uani 1.000000 . .
H17a H -0.0313(13) 0.7637(10) 0.4353(7) 0.049(3) Uani 1.000000 . U
H5 H 0.4428(16) 0.3685(10) 0.0821(6) 0.054(4) Uani 1.000000 . U
H17b H 0.1066(14) 0.7930(9) 0.3632(9) 0.052(3) Uani 1.000000 . U
H18b H 0.2492(14) 0.2441(9) 0.3667(8) 0.052(3) Uani 1.000000 . .
H18c H 0.1859(13) 0.2311(9) 0.4718(7) 0.047(3) Uani 1.000000 . .
H14 H -0.0803(11) 0.5263(10) 0.3812(8) 0.047(3) Uani 1.000000 . U
H10a H 0.5475(16) 0.5202(11) 0.7160(7) 0.058(3) Uani 1.000000 . U
H17c H -0.0571(16) 0.7243(12) 0.3330(8) 0.066(3) Uani 1.000000 . U
H10b H 0.3647(15) 0.4719(13) 0.7232(7) 0.061(3) Uani 1.000000 . U
H10c H 0.5258(17) 0.3927(11) 0.6967(8) 0.060(3) Uani 1.000000 . U


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
Cl1 C1 1.7514(7) . ?
O1 C9 1.3275(8) . ?
O1 C10 1.4315(8) . ?
O3 C12 1.3556(7) . ?
O3 C18 1.4173(8) . ?
O2 C9 1.1994(7) . ?
N1 C5 1.3358(10) . ?
N1 C1 1.3150(8) . ?
C16 C15 1.4004(8) . ?
C16 C11 1.3890(8) . ?
C16 H16 1.039(9) . ?
C12 C11 1.4062(7) . ?
C12 C13 1.3941(8) . ?
C15 C14 1.3885(9) . ?
C15 C17 1.5061(9) . ?
C9 C7 1.4995(8) . ?
C11 C7 1.4889(7) . ?
C7 C8 1.5154(7) . ?
C7 C6 1.5389(7) . ?
C13 C14 1.3949(10) . ?
C13 H13 1.016(9) . ?
C14 H14 1.047(9) . ?
C8 C6 1.4980(7) . ?
C8 H8a 1.028(10) . ?
C8 H8b 1.037(9) . ?
C4 C3 1.3887(9) . ?
C4 C5 1.3828(10) . ?
C4 H4 1.064(10) . ?
C6 C2 1.4819(8) . ?
C6 H6 1.062(10) . ?
C3 C2 1.3963(8) . ?
C3 H3 1.027(9) . ?
C2 C1 1.3990(8) . ?
C17 H17a 1.055(10) . ?
C17 H17b 1.060(13) . ?
C17 H17c 1.043(12) . ?
C5 H5 1.050(9) . ?
C18 H18a 1.050(11) . ?
C18 H18b 1.050(11) . ?
C18 H18c 1.107(11) . ?
C10 H10a 1.005(12) . ?
C10 H10b 1.031(12) . ?
C10 H10c 1.093(13) . ?

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
C10 O1 C9 116.07(6) . . ?
C18 O3 C12 118.30(5) . . ?
C1 N1 C5 118.00(6) . . ?
C11 C16 C15 121.82(5) . . ?
H16 C16 C15 119.5(6) . . ?
H16 C16 C11 118.6(6) . . ?
C11 C12 O3 115.89(5) . . ?
C13 C12 O3 124.46(5) . . ?
C13 C12 C11 119.65(5) . . ?
C14 C15 C16 117.66(6) . . ?
C17 C15 C16 120.85(6) . . ?
C17 C15 C14 121.49(5) . . ?
O2 C9 O1 123.59(5) . . ?
C7 C9 O1 112.29(5) . . ?
C7 C9 O2 124.06(5) . . ?
C12 C11 C16 119.36(5) . . ?
C7 C11 C16 122.31(5) . . ?
C7 C11 C12 118.32(5) . . ?
C11 C7 C9 117.63(4) . . ?
C8 C7 C9 113.34(4) . . ?
C8 C7 C11 121.06(5) . . ?
C6 C7 C9 113.29(4) . . ?
C6 C7 C11 119.48(4) . . ?
C6 C7 C8 58.74(3) . . ?
C14 C13 C12 119.56(6) . . ?
H13 C13 C12 119.0(7) . . ?
H13 C13 C14 121.3(7) . . ?
C13 C14 C15 121.93(5) . . ?
H14 C14 C15 121.3(7) . . ?
H14 C14 C13 116.7(7) . . ?
C6 C8 C7 61.42(4) . . ?
H8a C8 C7 116.9(6) . . ?
H8a C8 C6 118.1(6) . . ?
H8b C8 C7 116.4(5) . . ?
H8b C8 C6 118.8(6) . . ?
H8b C8 H8a 114.8(8) . . ?
C5 C4 C3 118.49(6) . . ?
H4 C4 C3 120.7(5) . . ?
H4 C4 C5 120.7(5) . . ?
C8 C6 C7 59.85(3) . . ?
C2 C6 C7 120.15(4) . . ?
C2 C6 C8 121.83(5) . . ?
H6 C6 C7 112.4(5) . . ?
H6 C6 C8 116.4(6) . . ?
H6 C6 C2 114.9(5) . . ?
C2 C3 C4 120.56(6) . . ?
H3 C3 C4 119.2(7) . . ?
H3 C3 C2 120.2(7) . . ?
C3 C2 C6 123.35(5) . . ?
C1 C2 C6 121.73(5) . . ?
C1 C2 C3 114.92(5) . . ?
H17a C17 C15 111.8(7) . . ?
H17b C17 C15 109.6(6) . . ?
H17b C17 H17a 105.5(10) . . ?
H17c C17 C15 113.2(8) . . ?
H17c C17 H17a 105.1(10) . . ?
H17c C17 H17b 111.4(11) . . ?
C4 C5 N1 122.34(6) . . ?
H5 C5 N1 117.5(7) . . ?
H5 C5 C4 120.1(7) . . ?
N1 C1 Cl1 114.89(5) . . ?
C2 C1 Cl1 119.44(5) . . ?
C2 C1 N1 125.66(6) . . ?
H18a C18 O3 106.8(7) . . ?
H18b C18 O3 110.4(6) . . ?
H18b C18 H18a 112.5(10) . . ?
H18c C18 O3 112.3(5) . . ?
H18c C18 H18a 109.3(10) . . ?
H18c C18 H18b 105.6(9) . . ?
H10a C10 O1 110.9(7) . . ?
H10b C10 O1 105.2(7) . . ?
H10b C10 H10a 114.8(11) . . ?
H10c C10 O1 111.2(7) . . ?
H10c C10 H10a 101.9(10) . . ?
H10c C10 H10b 113.1(11) . . ?

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
Cl1 C1 N1 C5 -177.85(6) . . . . ?
Cl1 C1 C2 C6 -3.12(6) . . . . ?
Cl1 C1 C2 C3 177.29(5) . . . . ?
O1 C9 C7 C11 -11.83(6) . . . . ?
O1 C9 C7 C8 137.51(5) . . . . ?
O1 C9 C7 C6 -157.94(5) . . . . ?
O3 C12 C11 C16 178.30(5) . . . . ?
O3 C12 C11 C7 -0.79(6) . . . . ?
O3 C12 C13 C14 -178.65(6) . . . . ?
O2 C9 C7 C11 170.90(6) . . . . ?
O2 C9 C7 C8 -39.76(7) . . . . ?
O2 C9 C7 C6 24.79(7) . . . . ?
N1 C5 C4 C3 -1.07(10) . . . . ?
N1 C1 C2 C6 177.86(6) . . . . ?
N1 C1 C2 C3 -1.72(8) . . . . ?
C16 C15 C14 C13 -1.52(6) . . . . ?
C16 C11 C12 C13 -1.41(6) . . . . ?
C16 C11 C7 C9 113.06(5) . . . . ?
C16 C11 C7 C8 -33.80(6) . . . . ?
C16 C11 C7 C6 -102.98(5) . . . . ?
C12 C11 C7 C9 -67.88(5) . . . . ?
C12 C11 C7 C8 145.26(5) . . . . ?
C12 C11 C7 C6 76.08(5) . . . . ?
C12 C13 C14 C15 0.47(7) . . . . ?
C9 C7 C8 C6 103.99(6) . . . . ?
C9 C7 C6 C8 -104.08(6) . . . . ?
C9 C7 C6 C2 144.33(4) . . . . ?
C11 C7 C8 C6 -107.84(7) . . . . ?
C11 C7 C6 C8 110.50(7) . . . . ?
C11 C7 C6 C2 -1.10(6) . . . . ?
C7 C8 C6 C2 108.85(4) . . . . ?
C7 C6 C2 C3 61.56(6) . . . . ?
C7 C6 C2 C1 -117.99(5) . . . . ?
C8 C6 C2 C3 -9.59(6) . . . . ?
C8 C6 C2 C1 170.86(5) . . . . ?
C4 C3 C2 C6 -178.77(5) . . . . ?
C4 C3 C2 C1 0.81(7) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id JCS-ELN46-0036
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.863
_oxdiff_exptl_absorpt_empirical_full_min 0.544
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O1 C10 0.004000 -0.000725 -0.001643 0.000470
O1 H10a 0.004000 0.001412 0.001002 -0.014378
O1 H10b 0.004000 0.002189 0.006381 -0.009110
O1 H10c 0.004000 -0.004552 0.000719 -0.018975
C16 H16 0.004000 0.000146 0.001695 -0.001052
C15 C17 0.004000 -0.005590 0.000577 -0.000363
C15 H17a 0.004000 0.004262 -0.002120 -0.015363
C15 H17b 0.004000 -0.011019 0.000003 -0.007991
C15 H17c 0.004000 0.005577 0.005854 -0.019981
C13 H13 0.004000 -0.004796 0.003890 0.000678
C14 H14 0.004000 -0.000896 -0.001303 -0.002370
C4 H4 0.004000 0.001349 -0.001647 -0.002367
C3 H3 0.004000 -0.000906 -0.006025 -0.005534
C17 H17a 0.004000 -0.000585 0.000890 -0.009673
C17 H17b 0.004000 -0.008027 0.008920 -0.009471
C17 H17c 0.004000 -0.001561 -0.007486 -0.013994
C5 H5 0.004000 -0.003074 -0.001983 0.001344
C10 H10a 0.004000 0.000960 -0.002166 -0.006749
C10 H10b 0.004000 0.003298 0.002286 -0.007247
C10 H10c 0.004000 0.000053 0.001471 -0.009620
H17a H17b 0.004000 -0.005567 -0.019684 -0.001385
H17a H17c 0.004000 -0.022774 0.015727 -0.007998
H17b H17c 0.004000 -0.004411 -0.044967 -0.003331
H10a H10b 0.004000 -0.021335 0.012731 0.000782
H10a H10c 0.004000 0.022594 -0.001140 -0.000471
H10b H10c 0.004000 0.029232 0.017871 0.006946
