#------------------------------------------------------------------------------
#$Date: 2019-08-30 03:11:28 +0300 (Fri, 30 Aug 2019) $
#$Revision: 217851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7124086
loop_
_publ_author_name
'Thompson, Brena L.'
'Simons, Casey R.'
'Heiden, Zachariah M.'
_publ_section_title
;
 Redox Switchable Catalysis Utilizing a Fluorescent Dye
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05836B
_journal_year                    2019
_chemical_formula_moiety
'C45 H46 B F2 N3 P2 Rh, B F4, C H2 Cl2, C0.5 H2 Cl'
_chemical_formula_sum            'C46.5 H50 B2 Cl3 F6 N3 P2 Rh'
_chemical_formula_weight         1057.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-07-09 deposited with the CCDC.    2019-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.8493(16)
_cell_angle_beta                 92.7741(17)
_cell_angle_gamma                90.2091(17)
_cell_formula_units_Z            2
_cell_length_a                   11.0246(6)
_cell_length_b                   11.1262(6)
_cell_length_c                   18.8022(10)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    107
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.98
_cell_volume                     2226.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      107
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65374
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0555 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.9591.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+4.0466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                6382
_reflns_number_total             7857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc05836b2.cif
_cod_data_source_block           wsu_zh17
_cod_original_formula_sum        'C46.50 H50 B2 Cl3 F6 N3 P2 Rh'
_cod_database_code               7124086
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl2A(0.5) Cl2B(0.5) C47(0.5)
3.a Everything fixed:
 C46, H46, H46A, Cl1, Cl2A, Cl2B, Cl3, C47, H47A, H47B
3.b Fixed occupancy and ADP/Uiso:
 H3, H11A, H11B
3.c Ternary CH refined with riding coordinates:
 C38(H38), C39(H39), C42(H42), C43(H43)
3.d Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C40(H40A,H40B), C41(H41A,
 H41B), C44(H44A,H44B), C45(H45A,H45B)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
B1 B 0.1251(3) 0.1956(4) -0.0175(2) 0.0219(8) Uani 1 d . . .
C1 C -0.0811(3) 0.1830(3) 0.03624(19) 0.0206(7) Uani 1 d . . .
H1 H -0.0955 0.0975 0.0128 0.025 Uiso 1 calc . . R
C2 C -0.1588(3) 0.2589(3) 0.08224(18) 0.0203(7) Uani 1 d . . .
H2 H -0.2354 0.2353 0.0959 0.024 Uiso 1 calc . . R
C3 C -0.1047(3) 0.3760(3) 0.10491(19) 0.0191(7) Uani 1 d . . .
H3 H -0.138(3) 0.438(3) 0.134(2) 0.023 Uiso 1 d . . .
C4 C 0.0077(3) 0.3710(3) 0.07236(16) 0.0146(7) Uani 1 d . . .
C5 C 0.1010(3) 0.4632(3) 0.07220(16) 0.0135(6) Uani 1 d . . .
C6 C 0.1963(3) 0.4302(3) 0.02097(16) 0.0149(7) Uani 1 d . . .
C7 C 0.2991(3) 0.4927(3) 0.00555(17) 0.0181(7) Uani 1 d . . .
H7 H 0.3209 0.5772 0.0274 0.022 Uiso 1 calc . . R
C8 C 0.3628(3) 0.4101(3) -0.04675(18) 0.0236(8) Uani 1 d . . .
H8 H 0.4355 0.4271 -0.0678 0.028 Uiso 1 calc . . R
C9 C 0.3001(3) 0.2984(3) -0.06228(19) 0.0259(8) Uani 1 d . . .
H9 H 0.3238 0.2244 -0.0963 0.031 Uiso 1 calc . . R
C10 C 0.0533(3) 0.5298(3) 0.23957(17) 0.0152(7) Uani 1 d . . .
H10A H 0.0470 0.4413 0.2117 0.018 Uiso 1 calc . . R
H10B H -0.0115 0.5446 0.2753 0.018 Uiso 1 calc . . R
C11 C 0.0279(3) 0.6092(3) 0.18562(17) 0.0145(7) Uani 1 d . . .
H11A H -0.057(3) 0.609(3) 0.1721(18) 0.017 Uiso 1 d . . .
H11B H 0.050(3) 0.694(3) 0.2102(18) 0.017 Uiso 1 d . . .
C12 C 0.1584(3) 0.6871(3) 0.10518(17) 0.0148(7) Uani 1 d . . .
H12A H 0.1019 0.7575 0.1169 0.018 Uiso 1 calc . . R
H12B H 0.1731 0.6696 0.0520 0.018 Uiso 1 calc . . R
C13 C 0.2796(3) 0.7273(3) 0.14917(16) 0.0134(6) Uani 1 d . . .
H13A H 0.3283 0.7717 0.1207 0.016 Uiso 1 calc . . R
H13B H 0.3239 0.6509 0.1512 0.016 Uiso 1 calc . . R
C14 C 0.1799(3) 0.4473(3) 0.35010(17) 0.0161(7) Uani 1 d . . .
C15 C 0.2755(3) 0.3734(3) 0.36397(18) 0.0218(7) Uani 1 d . . .
H15 H 0.3485 0.3724 0.3390 0.026 Uiso 1 calc . . R
C16 C 0.2656(3) 0.3017(3) 0.41346(19) 0.0271(8) Uani 1 d . . .
H16 H 0.3318 0.2528 0.4231 0.033 Uiso 1 calc . . R
C17 C 0.1584(4) 0.3013(3) 0.4491(2) 0.0325(9) Uani 1 d . . .
H17 H 0.1515 0.2531 0.4838 0.039 Uiso 1 calc . . R
C18 C 0.0626(3) 0.3703(3) 0.43426(19) 0.0274(8) Uani 1 d . . .
H18 H -0.0117 0.3673 0.4574 0.033 Uiso 1 calc . . R
C19 C 0.0727(3) 0.4445(3) 0.38574(17) 0.0203(7) Uani 1 d . . .
H19 H 0.0062 0.4937 0.3768 0.024 Uiso 1 calc . . R
C20 C 0.3175(3) 0.4773(3) 0.23192(17) 0.0145(7) Uani 1 d . . .
C21 C 0.2967(3) 0.3648(3) 0.17870(17) 0.0177(7) Uani 1 d . . .
H21 H 0.2185 0.3265 0.1720 0.021 Uiso 1 calc . . R
C22 C 0.3891(3) 0.3093(3) 0.13587(18) 0.0240(8) Uani 1 d . . .
H22 H 0.3742 0.2333 0.0994 0.029 Uiso 1 calc . . R
C23 C 0.5043(3) 0.3646(3) 0.1460(2) 0.0278(8) Uani 1 d . . .
H23 H 0.5675 0.3270 0.1158 0.033 Uiso 1 calc . . R
C24 C 0.5268(3) 0.4736(3) 0.19961(19) 0.0242(8) Uani 1 d . . .
H24 H 0.6060 0.5100 0.2072 0.029 Uiso 1 calc . . R
C25 C 0.4342(3) 0.5299(3) 0.24242(18) 0.0180(7) Uani 1 d . . .
H25 H 0.4501 0.6051 0.2793 0.022 Uiso 1 calc . . R
C26 C 0.1590(3) 0.9393(3) 0.23731(17) 0.0147(7) Uani 1 d . . .
C27 C 0.1626(3) 1.0045(3) 0.18276(17) 0.0173(7) Uani 1 d . . .
H27 H 0.2234 0.9869 0.1476 0.021 Uiso 1 calc . . R
C28 C 0.0779(3) 1.0940(3) 0.18027(18) 0.0207(7) Uani 1 d . . .
H28 H 0.0803 1.1378 0.1431 0.025 Uiso 1 calc . . R
C29 C -0.0104(3) 1.1207(3) 0.23120(19) 0.0245(8) Uani 1 d . . .
H29 H -0.0667 1.1847 0.2301 0.029 Uiso 1 calc . . R
C30 C -0.0172(3) 1.0542(3) 0.28402(19) 0.0248(8) Uani 1 d . . .
H30 H -0.0798 1.0706 0.3180 0.030 Uiso 1 calc . . R
C31 C 0.0676(3) 0.9638(3) 0.28706(18) 0.0185(7) Uani 1 d . . .
H31 H 0.0631 0.9184 0.3233 0.022 Uiso 1 calc . . R
C32 C 0.4169(3) 0.9189(3) 0.24700(17) 0.0154(7) Uani 1 d . . .
C33 C 0.4181(3) 1.0485(3) 0.26745(18) 0.0199(7) Uani 1 d . . .
H33 H 0.3446 1.0918 0.2794 0.024 Uiso 1 calc . . R
C34 C 0.5255(3) 1.1145(3) 0.27044(19) 0.0248(8) Uani 1 d . . .
H34 H 0.5254 1.2028 0.2840 0.030 Uiso 1 calc . . R
C35 C 0.6329(3) 1.0524(3) 0.2538(2) 0.0277(8) Uani 1 d . . .
H35 H 0.7064 1.0981 0.2557 0.033 Uiso 1 calc . . R
C36 C 0.6336(3) 0.9235(3) 0.23444(18) 0.0234(8) Uani 1 d . . .
H36 H 0.7077 0.8809 0.2236 0.028 Uiso 1 calc . . R
C37 C 0.5260(3) 0.8567(3) 0.23091(17) 0.0187(7) Uani 1 d . . .
H37 H 0.5265 0.7684 0.2175 0.022 Uiso 1 calc . . R
C38 C 0.2748(3) 0.7056(3) 0.46089(17) 0.0189(7) Uani 1 d . . .
H38 H 0.2751 0.6141 0.4565 0.023 Uiso 1 calc . . R
C39 C 0.1620(3) 0.7515(3) 0.44960(17) 0.0196(7) Uani 1 d . . .
H39 H 0.0950 0.6876 0.4399 0.023 Uiso 1 calc . . R
C40 C 0.1215(3) 0.8813(3) 0.48297(19) 0.0230(8) Uani 1 d . . .
H40A H 0.1003 0.8879 0.5344 0.028 Uiso 1 calc . . R
H40B H 0.0470 0.8971 0.4554 0.028 Uiso 1 calc . . R
C41 C 0.2167(3) 0.9826(3) 0.48316(19) 0.0256(8) Uani 1 d . . .
H41A H 0.1744 1.0614 0.4844 0.031 Uiso 1 calc . . R
H41B H 0.2696 0.9960 0.5287 0.031 Uiso 1 calc . . R
C42 C 0.2954(3) 0.9525(3) 0.41757(17) 0.0174(7) Uani 1 d . . .
H42 H 0.2905 1.0148 0.3875 0.021 Uiso 1 calc . . R
C43 C 0.4038(3) 0.8891(3) 0.41269(18) 0.0198(7) Uani 1 d . . .
H43 H 0.4622 0.9152 0.3802 0.024 Uiso 1 calc . . R
C44 C 0.4639(3) 0.8324(3) 0.46966(18) 0.0227(8) Uani 1 d . . .
H44A H 0.5146 0.8969 0.5046 0.027 Uiso 1 calc . . R
H44B H 0.5184 0.7658 0.4449 0.027 Uiso 1 calc . . R
C45 C 0.3752(3) 0.7782(3) 0.51244(18) 0.0249(8) Uani 1 d . . .
H45A H 0.3394 0.8461 0.5500 0.030 Uiso 1 calc . . R
H45B H 0.4185 0.7226 0.5382 0.030 Uiso 1 calc . . R
F1 F 0.08392(18) 0.12812(19) -0.08640(11) 0.0362(5) Uani 1 d . . .
F2 F 0.19384(17) 0.11954(17) 0.01679(12) 0.0310(5) Uani 1 d . . .
N1 N 0.0189(2) 0.2493(2) 0.02970(14) 0.0171(6) Uani 1 d . . .
N2 N 0.2008(2) 0.3087(2) -0.02264(14) 0.0181(6) Uani 1 d . . .
N3 N 0.0988(2) 0.5769(2) 0.11900(13) 0.0128(5) Uani 1 d . . .
P1 P 0.20040(7) 0.55469(7) 0.29154(4) 0.01280(17) Uani 1 d . . .
P2 P 0.27660(7) 0.82739(7) 0.24490(4) 0.01328(17) Uani 1 d . . .
Rh1 Rh 0.26160(2) 0.75567(2) 0.351385(13) 0.01288(7) Uani 1 d . . .
B2 B -0.1957(4) 0.7506(4) 0.3387(2) 0.0268(9) Uani 1 d . . .
F3 F -0.1596(2) 0.8726(2) 0.34918(13) 0.0466(6) Uani 1 d . . .
F4 F -0.10921(19) 0.6904(2) 0.37359(12) 0.0365(5) Uani 1 d . . .
F5 F -0.3067(2) 0.7465(2) 0.36935(15) 0.0509(7) Uani 1 d . . .
F6 F -0.2073(2) 0.6893(2) 0.26485(12) 0.0484(6) Uani 1 d . . .
C46 C 0.7224 0.4808 0.3946 0.076 Uani 1 d . . .
H46 H 0.7732 0.4971 0.4411 0.045 Uani 1 d A 1 .
H46A H 0.7509 0.5639 0.3918 0.063 Uani 1 d B 2 .
Cl1 Cl 0.5696 0.4938 0.4165 0.045 Uani 1 d C 2 .
Cl2A Cl 0.7564 0.3445 0.3433 0.063 Uani 0.50 d C 1 .
Cl2B Cl 0.7579 0.3732 0.3117 0.045 Uani 0.50 d C 2 .
Cl3 Cl 0.4405 0.9064 0.0279 0.050 Uani 1 d . . .
C47 C 0.5528 1.0081 0.0396 0.035 Uani 0.50 d . . .
H47A H 0.5417 1.0588 0.0837 0.042 Uiso 1 d . . .
H47B H 0.6253 0.9670 0.0416 0.042 Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 B1 F2 109.4(3) . .
F1 B1 N1 111.0(3) . .
F1 B1 N2 110.7(3) . .
F2 B1 N1 109.9(3) . .
F2 B1 N2 110.5(3) . .
N1 B1 N2 105.3(3) . .
C2 C1 H1 125.3 . .
N1 C1 H1 125.3 . .
N1 C1 C2 109.4(3) . .
C1 C2 H2 126.3 . .
C1 C2 C3 107.4(3) . .
C3 C2 H2 126.3 . .
C2 C3 H3 123(2) . .
C2 C3 C4 108.0(3) . .
C4 C3 H3 129(2) . .
C3 C4 C5 133.6(3) . .
N1 C4 C3 106.5(3) . .
N1 C4 C5 119.8(3) . .
C6 C5 C4 118.7(3) . .
N3 C5 C4 120.6(3) . .
N3 C5 C6 120.7(3) . .
C7 C6 C5 134.5(3) . .
N2 C6 C5 119.0(3) . .
N2 C6 C7 106.3(3) . .
C6 C7 H7 125.8 . .
C8 C7 C6 108.4(3) . .
C8 C7 H7 125.8 . .
C7 C8 H8 126.8 . .
C9 C8 C7 106.4(3) . .
C9 C8 H8 126.8 . .
C8 C9 H9 124.8 . .
N2 C9 C8 110.5(3) . .
N2 C9 H9 124.8 . .
H10A C10 H10B 107.3 . .
C11 C10 H10A 108.1 . .
C11 C10 H10B 108.1 . .
C11 C10 P1 116.8(2) . .
P1 C10 H10A 108.1 . .
P1 C10 H10B 108.1 . .
C10 C11 H11A 111.4(19) . .
C10 C11 H11B 108.2(19) . .
H11A C11 H11B 106(3) . .
N3 C11 C10 114.8(3) . .
N3 C11 H11A 110.2(19) . .
N3 C11 H11B 105.9(19) . .
H12A C12 H12B 107.5 . .
C13 C12 H12A 108.5 . .
C13 C12 H12B 108.5 . .
N3 C12 H12A 108.5 . .
N3 C12 H12B 108.5 . .
N3 C12 C13 115.2(2) . .
C12 C13 H13A 107.6 . .
C12 C13 H13B 107.6 . .
C12 C13 P2 118.8(2) . .
H13A C13 H13B 107.0 . .
P2 C13 H13A 107.6 . .
P2 C13 H13B 107.6 . .
C15 C14 P1 120.3(2) . .
C19 C14 C15 118.4(3) . .
C19 C14 P1 121.1(2) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.0(3) . .
C16 C15 H15 119.5 . .
C15 C16 H16 120.2 . .
C15 C16 C17 119.7(3) . .
C17 C16 H16 120.2 . .
C16 C17 H17 120.0 . .
C18 C17 C16 119.9(3) . .
C18 C17 H17 120.0 . .
C17 C18 H18 119.7 . .
C17 C18 C19 120.7(3) . .
C19 C18 H18 119.7 . .
C14 C19 H19 119.9 . .
C18 C19 C14 120.2(3) . .
C18 C19 H19 119.9 . .
C21 C20 P1 122.8(2) . .
C25 C20 C21 118.8(3) . .
C25 C20 P1 118.3(2) . .
C20 C21 H21 119.8 . .
C22 C21 C20 120.4(3) . .
C22 C21 H21 119.8 . .
C21 C22 H22 120.0 . .
C21 C22 C23 120.0(3) . .
C23 C22 H22 120.0 . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.2(3) . .
C24 C23 H23 119.9 . .
C23 C24 H24 120.0 . .
C23 C24 C25 119.9(3) . .
C25 C24 H24 120.0 . .
C20 C25 H25 119.7 . .
C24 C25 C20 120.6(3) . .
C24 C25 H25 119.7 . .
C27 C26 P2 120.3(2) . .
C31 C26 C27 119.3(3) . .
C31 C26 P2 120.3(2) . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.9(3) . .
C28 C27 H27 120.1 . .
C27 C28 H28 119.7 . .
C27 C28 C29 120.6(3) . .
C29 C28 H28 119.7 . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.1(3) . .
C30 C29 H29 120.0 . .
C29 C30 H30 120.1 . .
C31 C30 C29 119.8(3) . .
C31 C30 H30 120.1 . .
C26 C31 H31 119.9 . .
C30 C31 C26 120.3(3) . .
C30 C31 H31 119.9 . .
C33 C32 C37 119.1(3) . .
C33 C32 P2 121.8(2) . .
C37 C32 P2 119.1(2) . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.4(3) . .
C34 C33 H33 119.8 . .
C33 C34 H34 119.9 . .
C35 C34 C33 120.2(3) . .
C35 C34 H34 119.9 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.2(3) . .
C36 C35 H35 119.9 . .
C35 C36 H36 120.1 . .
C35 C36 C37 119.9(3) . .
C37 C36 H36 120.1 . .
C32 C37 H37 119.9 . .
C36 C37 C32 120.2(3) . .
C36 C37 H37 119.9 . .
C39 C38 H38 114.1 . .
C39 C38 C45 124.5(3) . .
C39 C38 Rh1 69.69(18) . .
C45 C38 H38 114.1 . .
C45 C38 Rh1 112.2(2) . .
Rh1 C38 H38 114.1 . .
C38 C39 H39 114.0 . .
C38 C39 C40 125.5(3) . .
C38 C39 Rh1 74.53(18) . .
C40 C39 H39 114.0 . .
C40 C39 Rh1 107.3(2) . .
Rh1 C39 H39 114.0 . .
C39 C40 H40A 108.7 . .
C39 C40 H40B 108.7 . .
C39 C40 C41 114.2(3) . .
H40A C40 H40B 107.6 . .
C41 C40 H40A 108.7 . .
C41 C40 H40B 108.7 . .
C40 C41 H41A 108.7 . .
C40 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C42 C41 C40 114.1(3) . .
C42 C41 H41A 108.7 . .
C42 C41 H41B 108.7 . .
C41 C42 H42 113.7 . .
C41 C42 Rh1 110.4(2) . .
C43 C42 C41 126.2(3) . .
C43 C42 H42 113.7 . .
C43 C42 Rh1 70.90(18) . .
Rh1 C42 H42 113.7 . .
C42 C43 H43 113.6 . .
C42 C43 C44 127.3(3) . .
C42 C43 Rh1 72.94(18) . .
C44 C43 H43 113.6 . .
C44 C43 Rh1 107.4(2) . .
Rh1 C43 H43 113.6 . .
C43 C44 H44A 108.8 . .
C43 C44 H44B 108.8 . .
C43 C44 C45 113.7(3) . .
H44A C44 H44B 107.7 . .
C45 C44 H44A 108.8 . .
C45 C44 H44B 108.8 . .
C38 C45 H45A 109.6 . .
C38 C45 H45B 109.6 . .
C44 C45 C38 110.4(3) . .
C44 C45 H45A 109.6 . .
C44 C45 H45B 109.6 . .
H45A C45 H45B 108.1 . .
C1 N1 B1 124.1(3) . .
C1 N1 C4 108.7(3) . .
C4 N1 B1 127.2(3) . .
C6 N2 B1 127.9(3) . .
C9 N2 B1 122.6(3) . .
C9 N2 C6 108.3(3) . .
C5 N3 C11 124.6(3) . .
C5 N3 C12 123.1(2) . .
C12 N3 C11 112.0(2) . .
C10 P1 C14 99.04(14) . .
C10 P1 Rh1 118.73(10) . .
C14 P1 Rh1 116.37(10) . .
C20 P1 C10 108.95(14) . .
C20 P1 C14 101.60(14) . .
C20 P1 Rh1 110.39(10) . .
C13 P2 Rh1 125.46(10) . .
C26 P2 C13 102.88(14) . .
C26 P2 C32 102.14(14) . .
C26 P2 Rh1 112.06(10) . .
C32 P2 C13 98.91(14) . .
C32 P2 Rh1 112.38(10) . .
C38 Rh1 P1 90.81(8) . .
C38 Rh1 P2 170.66(9) . .
C39 Rh1 C38 35.78(12) . .
C39 Rh1 C42 80.60(12) . .
C39 Rh1 C43 94.97(12) . .
C39 Rh1 P1 92.22(9) . .
C39 Rh1 P2 148.89(9) . .
C42 Rh1 C38 85.81(12) . .
C42 Rh1 P1 171.68(9) . .
C42 Rh1 P2 87.71(8) . .
C43 Rh1 C38 78.60(12) . .
C43 Rh1 C42 36.16(12) . .
C43 Rh1 P1 150.08(9) . .
C43 Rh1 P2 92.21(9) . .
P1 Rh1 P2 96.48(3) . .
F3 B2 F4 108.8(3) . .
F3 B2 F5 109.2(3) . .
F3 B2 F6 111.7(3) . .
F5 B2 F4 109.4(3) . .
F6 B2 F4 109.0(3) . .
F6 B2 F5 108.6(3) . .
H46 C46 H46A 85.4 . .
Cl1 C46 H46 108.4 . .
Cl1 C46 H46A 107.4 . .
Cl1 C46 Cl2B 117.5 . .
Cl2A C46 H46 108.4 . .
Cl2A C46 H46A 128.7 . .
Cl2A C46 Cl1 113.7 . .
Cl2A C46 Cl2B 24.9 . .
Cl2B C46 H46 124.5 . .
Cl2B C46 H46A 107.4 . .
C47 Cl3 C47 64.1 . 2_675
Cl3 C47 Cl3 115.9 . 2_675
Cl3 C47 H47A 110.5 2_675 .
Cl3 C47 H47A 103.7 . .
Cl3 C47 H47B 108.5 . .
Cl3 C47 H47B 109.1 2_675 .
H47A C47 H47B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.375(4) .
B1 F2 1.394(4) .
B1 N1 1.532(5) .
B1 N2 1.533(5) .
C1 H1 0.9500 .
C1 C2 1.378(5) .
C1 N1 1.352(4) .
C2 H2 0.9500 .
C2 C3 1.386(5) .
C3 H3 0.86(4) .
C3 C4 1.403(5) .
C4 C5 1.451(4) .
C4 N1 1.395(4) .
C5 C6 1.445(4) .
C5 N3 1.345(4) .
C6 C7 1.407(4) .
C6 N2 1.392(4) .
C7 H7 0.9500 .
C7 C8 1.383(5) .
C8 H8 0.9500 .
C8 C9 1.377(5) .
C9 H9 0.9500 .
C9 N2 1.343(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.524(4) .
C10 P1 1.835(3) .
C11 H11A 0.96(3) .
C11 H11B 0.97(3) .
C11 N3 1.475(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.539(4) .
C12 N3 1.475(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 P2 1.860(3) .
C14 C15 1.395(5) .
C14 C19 1.390(4) .
C14 P1 1.840(3) .
C15 H15 0.9500 .
C15 C16 1.380(5) .
C16 H16 0.9500 .
C16 C17 1.387(5) .
C17 H17 0.9500 .
C17 C18 1.368(5) .
C18 H18 0.9500 .
C18 C19 1.387(5) .
C19 H19 0.9500 .
C20 C21 1.397(4) .
C20 C25 1.395(4) .
C20 P1 1.822(3) .
C21 H21 0.9500 .
C21 C22 1.377(5) .
C22 H22 0.9500 .
C22 C23 1.392(5) .
C23 H23 0.9500 .
C23 C24 1.377(5) .
C24 H24 0.9500 .
C24 C25 1.382(5) .
C25 H25 0.9500 .
C26 C27 1.402(4) .
C26 C31 1.388(4) .
C26 P2 1.827(3) .
C27 H27 0.9500 .
C27 C28 1.375(5) .
C28 H28 0.9500 .
C28 C29 1.379(5) .
C29 H29 0.9500 .
C29 C30 1.386(5) .
C30 H30 0.9500 .
C30 C31 1.386(5) .
C31 H31 0.9500 .
C32 C33 1.394(4) .
C32 C37 1.396(4) .
C32 P2 1.842(3) .
C33 H33 0.9500 .
C33 C34 1.382(5) .
C34 H34 0.9500 .
C34 C35 1.381(5) .
C35 H35 0.9500 .
C35 C36 1.387(5) .
C36 H36 0.9500 .
C36 C37 1.387(5) .
C37 H37 0.9500 .
C38 H38 1.0000 .
C38 C39 1.374(5) .
C38 C45 1.519(5) .
C38 Rh1 2.265(3) .
C39 H39 1.0000 .
C39 C40 1.499(4) .
C39 Rh1 2.204(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.536(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.510(5) .
C42 H42 1.0000 .
C42 C43 1.385(5) .
C42 Rh1 2.244(3) .
C43 H43 1.0000 .
C43 C44 1.505(5) .
C43 Rh1 2.218(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.512(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
P1 Rh1 2.3124(8) .
P2 Rh1 2.3500(8) .
B2 F3 1.375(5) .
B2 F4 1.399(5) .
B2 F5 1.383(5) .
B2 F6 1.382(5) .
C46 H46 0.9900 .
C46 H46A 0.9900 .
C46 Cl1 1.7513 .
C46 Cl2A 1.6316 .
C46 Cl2B 1.7672 .
Cl3 C47 1.6428 .
Cl3 C47 1.7742 2_675
C47 Cl3 1.7742 2_675
C47 H47A 0.8900 .
C47 H47B 0.9265 .
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_4
C1 C2 C3 C4 -0.2(4) . .
C2 C1 N1 B1 -179.7(3) . .
C2 C1 N1 C4 0.3(3) . .
C2 C3 C4 C5 176.4(3) . .
C2 C3 C4 N1 0.4(3) . .
C3 C4 C5 C6 -168.4(3) . .
C3 C4 C5 N3 11.9(5) . .
C3 C4 N1 B1 179.6(3) . .
C3 C4 N1 C1 -0.4(3) . .
C4 C5 C6 C7 -179.6(3) . .
C4 C5 C6 N2 -4.7(4) . .
C4 C5 N3 C11 17.2(4) . .
C4 C5 N3 C12 -156.5(3) . .
C5 C4 N1 B1 2.9(5) . .
C5 C4 N1 C1 -177.1(3) . .
C5 C6 C7 C8 175.9(3) . .
C5 C6 N2 B1 -8.5(5) . .
C5 C6 N2 C9 -176.4(3) . .
C6 C5 N3 C11 -162.5(3) . .
C6 C5 N3 C12 23.8(4) . .
C6 C7 C8 C9 -0.6(4) . .
C7 C6 N2 B1 167.7(3) . .
C7 C6 N2 C9 -0.2(3) . .
C7 C8 C9 N2 0.5(4) . .
C8 C9 N2 B1 -168.9(3) . .
C8 C9 N2 C6 -0.2(4) . .
C10 C11 N3 C5 55.7(4) . .
C10 C11 N3 C12 -129.9(3) . .
C10 P1 Rh1 C38 121.30(14) . .
C10 P1 Rh1 C39 85.53(14) . .
C10 P1 Rh1 C42 55.4(6) . .
C10 P1 Rh1 C43 -170.5(2) . .
C10 P1 Rh1 P2 -64.55(12) . .
C11 C10 P1 C14 176.5(2) . .
C11 C10 P1 C20 -77.8(3) . .
C11 C10 P1 Rh1 49.6(3) . .
C12 C13 P2 C26 -42.0(3) . .
C12 C13 P2 C32 -146.7(2) . .
C12 C13 P2 Rh1 87.5(2) . .
C13 C12 N3 C5 -102.9(3) . .
C13 C12 N3 C11 82.7(3) . .
C13 P2 Rh1 C38 126.1(5) . .
C13 P2 Rh1 C39 -120.3(2) . .
C13 P2 Rh1 C42 172.20(15) . .
C13 P2 Rh1 C43 136.31(15) . .
C13 P2 Rh1 P1 -15.01(12) . .
C14 C15 C16 C17 1.1(5) . .
C14 P1 Rh1 C38 3.15(14) . .
C14 P1 Rh1 C39 -32.62(15) . .
C14 P1 Rh1 C42 -62.8(6) . .
C14 P1 Rh1 C43 71.3(2) . .
C14 P1 Rh1 P2 177.30(12) . .
C15 C14 C19 C18 0.5(5) . .
C15 C14 P1 C10 139.3(3) . .
C15 C14 P1 C20 27.7(3) . .
C15 C14 P1 Rh1 -92.2(3) . .
C15 C16 C17 C18 1.0(5) . .
C16 C17 C18 C19 -2.4(5) . .
C17 C18 C19 C14 1.6(5) . .
C19 C14 C15 C16 -1.8(5) . .
C19 C14 P1 C10 -45.5(3) . .
C19 C14 P1 C20 -157.1(3) . .
C19 C14 P1 Rh1 83.0(3) . .
C20 C21 C22 C23 0.7(5) . .
C20 P1 Rh1 C38 -111.92(13) . .
C20 P1 Rh1 C39 -147.68(14) . .
C20 P1 Rh1 C42 -177.8(6) . .
C20 P1 Rh1 C43 -43.7(2) . .
C20 P1 Rh1 P2 62.24(11) . .
C21 C20 C25 C24 1.7(5) . .
C21 C20 P1 C10 -35.2(3) . .
C21 C20 P1 C14 68.7(3) . .
C21 C20 P1 Rh1 -167.3(2) . .
C21 C22 C23 C24 1.2(5) . .
C22 C23 C24 C25 -1.5(5) . .
C23 C24 C25 C20 0.1(5) . .
C25 C20 C21 C22 -2.1(5) . .
C25 C20 P1 C10 147.9(2) . .
C25 C20 P1 C14 -108.2(3) . .
C25 C20 P1 Rh1 15.8(3) . .
C26 C27 C28 C29 0.3(5) . .
C26 P2 Rh1 C38 -108.2(5) . .
C26 P2 Rh1 C39 5.4(2) . .
C26 P2 Rh1 C42 -62.08(13) . .
C26 P2 Rh1 C43 -97.97(14) . .
C26 P2 Rh1 P1 110.72(11) . .
C27 C26 C31 C30 -1.8(5) . .
C27 C26 P2 C13 -51.0(3) . .
C27 C26 P2 C32 51.2(3) . .
C27 C26 P2 Rh1 171.7(2) . .
C27 C28 C29 C30 -2.2(5) . .
C28 C29 C30 C31 2.2(5) . .
C29 C30 C31 C26 -0.2(5) . .
C31 C26 C27 C28 1.7(4) . .
C31 C26 P2 C13 131.2(3) . .
C31 C26 P2 C32 -126.6(3) . .
C31 C26 P2 Rh1 -6.1(3) . .
C32 C33 C34 C35 -0.6(5) . .
C32 P2 Rh1 C38 6.2(6) . .
C32 P2 Rh1 C39 119.8(2) . .
C32 P2 Rh1 C42 52.26(14) . .
C32 P2 Rh1 C43 16.37(14) . .
C32 P2 Rh1 P1 -134.94(11) . .
C33 C32 C37 C36 -0.8(5) . .
C33 C32 P2 C13 127.0(3) . .
C33 C32 P2 C26 21.7(3) . .
C33 C32 P2 Rh1 -98.6(3) . .
C33 C34 C35 C36 -0.4(5) . .
C34 C35 C36 C37 0.7(5) . .
C35 C36 C37 C32 -0.2(5) . .
C37 C32 C33 C34 1.2(5) . .
C37 C32 P2 C13 -56.0(3) . .
C37 C32 P2 C26 -161.3(2) . .
C37 C32 P2 Rh1 78.4(3) . .
C38 C39 C40 C41 42.4(5) . .
C38 C39 Rh1 C42 -95.9(2) . .
C38 C39 Rh1 C43 -62.6(2) . .
C38 C39 Rh1 P1 88.31(18) . .
C38 C39 Rh1 P2 -165.27(15) . .
C39 C38 C45 C44 -98.2(4) . .
C39 C38 Rh1 C42 79.7(2) . .
C39 C38 Rh1 C43 115.5(2) . .
C39 C38 Rh1 P1 -92.67(19) . .
C39 C38 Rh1 P2 125.9(5) . .
C39 C40 C41 C42 33.6(4) . .
C40 C39 Rh1 C38 123.1(3) . .
C40 C39 Rh1 C42 27.1(2) . .
C40 C39 Rh1 C43 60.4(2) . .
C40 C39 Rh1 P1 -148.6(2) . .
C40 C39 Rh1 P2 -42.2(3) . .
C40 C41 C42 C43 -89.1(4) . .
C40 C41 C42 Rh1 -8.4(4) . .
C41 C42 C43 C44 2.6(5) . .
C41 C42 C43 Rh1 101.8(3) . .
C41 C42 Rh1 C38 -46.1(2) . .
C41 C42 Rh1 C39 -10.5(2) . .
C41 C42 Rh1 C43 -122.5(3) . .
C41 C42 Rh1 P1 20.1(8) . .
C41 C42 Rh1 P2 140.6(2) . .
C42 C43 C44 C45 35.3(5) . .
C42 C43 Rh1 C38 -98.6(2) . .
C42 C43 Rh1 C39 -66.6(2) . .
C42 C43 Rh1 P1 -169.86(15) . .
C42 C43 Rh1 P2 83.08(18) . .
C43 C42 Rh1 C38 76.4(2) . .
C43 C42 Rh1 C39 112.0(2) . .
C43 C42 Rh1 P1 142.6(5) . .
C43 C42 Rh1 P2 -96.90(18) . .
C43 C44 C45 C38 43.4(4) . .
C44 C43 Rh1 C38 26.0(2) . .
C44 C43 Rh1 C39 58.0(2) . .
C44 C43 Rh1 C42 124.6(3) . .
C44 C43 Rh1 P1 -45.2(3) . .
C44 C43 Rh1 P2 -152.3(2) . .
C45 C38 C39 C40 3.1(5) . .
C45 C38 C39 Rh1 103.6(3) . .
C45 C38 Rh1 C39 -120.0(3) . .
C45 C38 Rh1 C42 -40.3(2) . .
C45 C38 Rh1 C43 -4.5(2) . .
C45 C38 Rh1 P1 147.3(2) . .
C45 C38 Rh1 P2 5.9(7) . .
F1 B1 N1 C1 47.2(4) . .
F1 B1 N1 C4 -132.8(3) . .
F1 B1 N2 C6 136.0(3) . .
F1 B1 N2 C9 -57.6(4) . .
F2 B1 N1 C1 -74.0(4) . .
F2 B1 N1 C4 106.0(3) . .
F2 B1 N2 C6 -102.6(4) . .
F2 B1 N2 C9 63.8(4) . .
N1 B1 N2 C6 16.0(4) . .
N1 B1 N2 C9 -177.6(3) . .
N1 C1 C2 C3 -0.1(4) . .
N1 C4 C5 C6 7.3(4) . .
N1 C4 C5 N3 -172.5(3) . .
N2 B1 N1 C1 167.0(3) . .
N2 B1 N1 C4 -13.0(4) . .
N2 C6 C7 C8 0.5(4) . .
N3 C5 C6 C7 0.1(5) . .
N3 C5 C6 N2 175.1(3) . .
N3 C12 C13 P2 -83.7(3) . .
P1 C10 C11 N3 71.4(3) . .
P1 C14 C15 C16 173.5(3) . .
P1 C14 C19 C18 -174.8(2) . .
P1 C20 C21 C22 -179.0(2) . .
P1 C20 C25 C24 178.8(2) . .
P2 C26 C27 C28 -176.1(2) . .
P2 C26 C31 C30 176.0(3) . .
P2 C32 C33 C34 178.2(3) . .
P2 C32 C37 C36 -177.9(2) . .
Rh1 C38 C39 C40 -100.5(3) . .
Rh1 C38 C45 C44 -18.2(3) . .
Rh1 C39 C40 C41 -40.7(3) . .
Rh1 C42 C43 C44 -99.2(3) . .
Rh1 C43 C44 C45 -46.2(3) . .
C47 Cl3 C47 Cl3 0.0 2_675 2_675
