#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:38:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179196 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/35/4313594.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_4313594
loop_
_publ_author_name
'Reto Dorta'
'Linda J. W. Shimon'
'Haim Rozenberg'
'Yehoshoa Ben-David'
'David Milstein'
_publ_section_title
;
 A New Ligand System Based on a Bipyridine-Functionalized Calix[4]arene
 Backbone Leading to Mono- and Bimetallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3160
_journal_page_last               3167
_journal_paper_doi               10.1021/ic020643a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C86 H99 B2 Cl4 F8 N5 O4 Rh2'
_chemical_formula_weight         1787.94
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.191(3)
_cell_length_b                   23.208(5)
_cell_length_c                   47.149(9)
_cell_measurement_temperature    120(2)
_cell_volume                     16623(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            9479
_diffrn_reflns_theta_full        17.07
_diffrn_reflns_theta_max         17.07
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.597
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7376
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.601
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1237P)²+250.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                4052
_reflns_number_total             4892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020643a_1.cif
_cod_data_source_block           m158
_cod_database_code               4313594
loop_
_symmetry_equiv_pos_as_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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.39963(8) 0.81227(5) 0.19872(2) 0.0256(6) Uani 1 1 d . . .
Rh2 Rh 0.57021(7) 0.66267(5) 0.20106(2) 0.0258(6) Uani 1 1 d . . .
C11 C 0.3090(11) 0.8047(7) 0.1650(3) 0.026(4) Uani 1 1 d . . .
H11 H 0.2533 0.7836 0.1665 0.031 Uiso 1 1 calc R . .
C12 C 0.3872(11) 0.7793(6) 0.1571(3) 0.030(4) Uani 1 1 d . . .
H12 H 0.3922 0.7381 0.1528 0.036 Uiso 1 1 calc R . .
C13 C 0.3857(12) 0.8899(6) 0.1754(3) 0.031(4) Uani 1 1 d . . .
H13 H 0.3833 0.9280 0.1843 0.037 Uiso 1 1 calc R . .
C14 C 0.4636(12) 0.8633(7) 0.1676(3) 0.030(4) Uani 1 1 d . . .
H14 H 0.5215 0.8809 0.1706 0.036 Uiso 1 1 calc R . .
C15 C 0.4432(10) 0.8253(7) 0.1424(3) 0.028(4) Uani 1 1 d . . .
H15 H 0.4926 0.8123 0.1307 0.034 Uiso 1 1 calc R . .
C16 C 0.3150(9) 0.8675(7) 0.1551(3) 0.032(4) Uani 1 1 d . . .
H16 H 0.2600 0.8895 0.1537 0.039 Uiso 1 1 calc R . .
C17 C 0.3698(10) 0.8599(6) 0.1279(3) 0.035(4) Uani 1 1 d . . .
H17A H 0.3392 0.8379 0.1134 0.041 Uiso 1 1 calc R . .
H17B H 0.3904 0.8962 0.1202 0.041 Uiso 1 1 calc R . .
C21 C 0.4952(12) 0.5996(6) 0.1799(3) 0.028(4) Uani 1 1 d . . .
H21 H 0.4407 0.5833 0.1875 0.033 Uiso 1 1 calc R . .
C22 C 0.5756(11) 0.5771(6) 0.1850(3) 0.028(4) Uani 1 1 d . . .
H22 H 0.5845 0.5435 0.1973 0.033 Uiso 1 1 calc R . .
C23 C 0.5613(12) 0.6779(7) 0.1570(3) 0.028(4) Uani 1 1 d . . .
H23 H 0.5528 0.7164 0.1489 0.034 Uiso 1 1 calc R . .
C24 C 0.6422(11) 0.6554(7) 0.1628(3) 0.026(4) Uani 1 1 d . . .
H24 H 0.6971 0.6764 0.1593 0.031 Uiso 1 1 calc R . .
C25 C 0.6344(10) 0.5899(6) 0.1596(3) 0.030(4) Uani 1 1 d . . .
H25 H 0.6886 0.5675 0.1573 0.036 Uiso 1 1 calc R . .
C26 C 0.5017(10) 0.6270(7) 0.1502(3) 0.038(5) Uani 1 1 d . . .
H26 H 0.4463 0.6354 0.1404 0.045 Uiso 1 1 calc R . .
C27 C 0.5646(10) 0.5872(6) 0.1357(3) 0.037(4) Uani 1 1 d . . .
H27A H 0.5861 0.6023 0.1178 0.045 Uiso 1 1 calc R . .
H27B H 0.5408 0.5488 0.1331 0.045 Uiso 1 1 calc R . .
N1 N 0.4397(7) 0.8425(5) 0.2382(2) 0.022(3) Uani 1 1 d . . .
N2 N 0.3624(7) 0.7462(6) 0.2251(2) 0.021(3) Uani 1 1 d . . .
C30 C 0.4758(9) 0.8940(7) 0.2433(3) 0.025(4) Uiso 1 1 d . . .
H30 H 0.4953 0.9160 0.2280 0.030 Uiso 1 1 calc R . .
C31 C 0.4852(9) 0.9154(6) 0.2702(4) 0.028(4) Uani 1 1 d . . .
H31 H 0.5117 0.9511 0.2730 0.033 Uiso 1 1 calc R . .
C32 C 0.4555(9) 0.8843(6) 0.2932(4) 0.018(4) Uani 1 1 d . . .
C33 C 0.4212(9) 0.8299(6) 0.2879(3) 0.022(4) Uiso 1 1 d . . .
H33 H 0.4041 0.8066 0.3030 0.026 Uiso 1 1 calc R . .
C34 C 0.4126(8) 0.8103(6) 0.2608(3) 0.019(4) Uiso 1 1 d . . .
C35 C 0.3741(8) 0.7546(6) 0.2532(3) 0.017(4) Uiso 1 1 d . . .
C36 C 0.3518(9) 0.7123(7) 0.2724(3) 0.021(4) Uani 1 1 d . . .
H36 H 0.3619 0.7189 0.2916 0.025 Uiso 1 1 calc R . .
C37 C 0.3149(9) 0.6605(7) 0.2642(4) 0.024(4) Uani 1 1 d . . .
C38 C 0.3021(9) 0.6530(7) 0.2350(5) 0.031(4) Uani 1 1 d . . .
H38 H 0.2772 0.6192 0.2281 0.037 Uiso 1 1 calc R . .
C39 C 0.3269(10) 0.6965(9) 0.2166(3) 0.024(4) Uani 1 1 d . . .
H39 H 0.3183 0.6908 0.1972 0.029 Uiso 1 1 calc R . .
C40 C 0.2906(9) 0.6135(6) 0.2841(3) 0.035(4) Uani 1 1 d . . .
H40A H 0.2279 0.6126 0.2864 0.052 Uiso 1 1 calc R . .
H40B H 0.3180 0.6202 0.3021 0.052 Uiso 1 1 calc R . .
H40C H 0.3104 0.5773 0.2766 0.052 Uiso 1 1 calc R . .
C41 C 0.4551(9) 0.9094(6) 0.3223(3) 0.030(4) Uani 1 1 d . . .
H41A H 0.5064 0.9339 0.3247 0.036 Uiso 1 1 calc R . .
H41B H 0.4030 0.9330 0.3248 0.036 Uiso 1 1 calc R . .
N3 N 0.5484(7) 0.6491(6) 0.2441(2) 0.025(3) Uani 1 1 d . . .
N4 N 0.6164(7) 0.7386(6) 0.2193(4) 0.022(3) Uani 1 1 d . . .
C42 C 0.6487(10) 0.7833(11) 0.2048(3) 0.028(4) Uani 1 1 d . . .
H42 H 0.6494 0.7812 0.1851 0.033 Uiso 1 1 calc R . .
C43 C 0.6812(9) 0.8325(8) 0.2176(5) 0.028(4) Uani 1 1 d . . .
H43 H 0.7037 0.8626 0.2067 0.034 Uiso 1 1 calc R . .
C44 C 0.6794(10) 0.8361(8) 0.2467(5) 0.028(4) Uani 1 1 d . . .
C45 C 0.6459(10) 0.7902(10) 0.2614(3) 0.018(4) Uani 1 1 d . . .
H45 H 0.6436 0.7921 0.2811 0.022 Uiso 1 1 calc R . .
C46 C 0.6157(9) 0.7421(8) 0.2482(5) 0.016(4) Uani 1 1 d . . .
C47 C 0.5800(9) 0.6906(7) 0.2619(4) 0.019(4) Uiso 1 1 d . . .
C48 C 0.5784(9) 0.6829(7) 0.2907(3) 0.027(4) Uani 1 1 d . . .
H48 H 0.5986 0.7120 0.3026 0.032 Uiso 1 1 calc R . .
C49 C 0.5460(9) 0.6307(8) 0.3025(4) 0.020(4) Uani 1 1 d . . .
C50 C 0.5132(9) 0.5896(7) 0.2840(4) 0.025(4) Uani 1 1 d . . .
H50 H 0.4897 0.5553 0.2909 0.030 Uiso 1 1 calc R . .
C51 C 0.5158(9) 0.6003(7) 0.2554(4) 0.029(4) Uani 1 1 d . . .
H51 H 0.4939 0.5723 0.2432 0.034 Uiso 1 1 calc R . .
C52 C 0.7137(9) 0.8897(6) 0.2620(3) 0.036(4) Uani 1 1 d . . .
H52A H 0.6994 0.8872 0.2818 0.054 Uiso 1 1 calc R . .
H52B H 0.6869 0.9234 0.2540 0.054 Uiso 1 1 calc R . .
H52C H 0.7765 0.8920 0.2598 0.054 Uiso 1 1 calc R . .
C53 C 0.5515(9) 0.6189(6) 0.3331(4) 0.031(4) Uani 1 1 d . . .
H53A H 0.5117 0.5877 0.3380 0.037 Uiso 1 1 calc R . .
H53B H 0.6109 0.6067 0.3378 0.037 Uiso 1 1 calc R . .
O2 O 0.5292(6) 0.6694(4) 0.34968(19) 0.026(3) Uani 1 1 d . . .
O3 O 0.3803(7) 0.7421(4) 0.3470(2) 0.027(3) Uani 1 1 d . . .
H3 H 0.4167 0.7161 0.3475 0.041 Uiso 1 1 calc R . .
O4 O 0.4561(5) 0.8647(4) 0.34337(19) 0.023(2) Uani 1 1 d . . .
O1 O 0.5966(6) 0.7953(4) 0.3565(2) 0.028(3) Uani 1 1 d . . .
H1 H 0.6001 0.7609 0.3527 0.042 Uiso 1 1 calc R . .
C60 C 0.6380(10) 0.8059(9) 0.3820(4) 0.023(4) Uani 1 1 d . . .
C61 C 0.6362(9) 0.8613(7) 0.3940(4) 0.018(4) Uani 1 1 d . . .
C62 C 0.6792(9) 0.8696(6) 0.4193(4) 0.028(4) Uani 1 1 d . . .
H62 H 0.6773 0.9060 0.4276 0.034 Uiso 1 1 calc R . .
C63 C 0.7256(9) 0.8262(7) 0.4333(3) 0.026(4) Uiso 1 1 d . . .
C64 C 0.7269(9) 0.7730(6) 0.4200(4) 0.025(4) Uani 1 1 d . . .
H64 H 0.7583 0.7434 0.4286 0.030 Uiso 1 1 calc R . .
C65 C 0.6849(10) 0.7611(7) 0.3948(4) 0.021(4) Uani 1 1 d . . .
C66 C 0.7770(10) 0.8381(6) 0.4606(3) 0.037(4) Uani 1 1 d . . .
C67 C 0.7368(12) 0.8867(8) 0.4780(4) 0.072(6) Uiso 1 1 d . . .
H67A H 0.6761 0.8783 0.4818 0.107 Uiso 1 1 calc R . .
H67B H 0.7409 0.9222 0.4676 0.107 Uiso 1 1 calc R . .
H67C H 0.7681 0.8904 0.4956 0.107 Uiso 1 1 calc R . .
C68 C 0.8702(11) 0.8570(7) 0.4527(4) 0.064(5) Uiso 1 1 d . . .
H68A H 0.9036 0.8637 0.4696 0.097 Uiso 1 1 calc R . .
H68B H 0.8675 0.8918 0.4418 0.097 Uiso 1 1 calc R . .
H68C H 0.8980 0.8273 0.4417 0.097 Uiso 1 1 calc R . .
C69 C 0.7849(14) 0.7851(9) 0.4793(4) 0.097(7) Uiso 1 1 d . . .
H69A H 0.8231 0.7576 0.4704 0.145 Uiso 1 1 calc R . .
H69B H 0.7278 0.7683 0.4819 0.145 Uiso 1 1 calc R . .
H69C H 0.8089 0.7960 0.4973 0.145 Uiso 1 1 calc R . .
C70 C 0.6840(9) 0.7009(6) 0.3827(3) 0.026(4) Uani 1 1 d . . .
H70A H 0.7379 0.6811 0.3878 0.031 Uiso 1 1 calc R . .
H70B H 0.6809 0.7029 0.3621 0.031 Uiso 1 1 calc R . .
C71 C 0.5291(11) 0.6566(6) 0.3793(3) 0.017(4) Uiso 1 1 d . . .
C72 C 0.6046(9) 0.6675(6) 0.3941(4) 0.020(4) Uani 1 1 d . . .
C73 C 0.6075(11) 0.6466(6) 0.4223(4) 0.020(4) Uani 1 1 d . . .
H73 H 0.6592 0.6513 0.4325 0.024 Uiso 1 1 calc R . .
C74 C 0.5384(13) 0.6199(6) 0.4352(4) 0.021(4) Uani 1 1 d . . .
C75 C 0.4611(11) 0.6161(6) 0.4193(4) 0.027(4) Uani 1 1 d . . .
H75 H 0.4109 0.6016 0.4281 0.032 Uiso 1 1 calc R . .
C76 C 0.4556(9) 0.6329(6) 0.3911(4) 0.018(4) Uani 1 1 d . . .
C77 C 0.5460(9) 0.5963(6) 0.4647(3) 0.024(4) Uani 1 1 d . . .
C78 C 0.4614(9) 0.5713(6) 0.4762(3) 0.039(4) Uiso 1 1 d . . .
H78A H 0.4157 0.5998 0.4752 0.058 Uiso 1 1 calc R . .
H78B H 0.4698 0.5600 0.4956 0.058 Uiso 1 1 calc R . .
H78C H 0.4449 0.5383 0.4651 0.058 Uiso 1 1 calc R . .
C79 C 0.5747(11) 0.6442(7) 0.4855(3) 0.055(5) Uiso 1 1 d . . .
H79A H 0.6308 0.6592 0.4797 0.082 Uiso 1 1 calc R . .
H79B H 0.5794 0.6285 0.5043 0.082 Uiso 1 1 calc R . .
H79C H 0.5318 0.6745 0.4854 0.082 Uiso 1 1 calc R . .
C80 C 0.6167(10) 0.5478(6) 0.4651(3) 0.044(5) Uiso 1 1 d . . .
H80A H 0.5998 0.5178 0.4522 0.067 Uiso 1 1 calc R . .
H80B H 0.6213 0.5323 0.4840 0.067 Uiso 1 1 calc R . .
H80C H 0.6725 0.5634 0.4595 0.067 Uiso 1 1 calc R . .
C81 C 0.3688(10) 0.6313(6) 0.3760(3) 0.026(4) Uani 1 1 d . . .
H81A H 0.3384 0.5961 0.3812 0.031 Uiso 1 1 calc R . .
H81B H 0.3798 0.6298 0.3557 0.031 Uiso 1 1 calc R . .
C82 C 0.3089(11) 0.6817(7) 0.3820(4) 0.021(4) Uani 1 1 d . . .
C83 C 0.2451(13) 0.6773(7) 0.4028(4) 0.025(4) Uani 1 1 d . . .
H83 H 0.2397 0.6424 0.4123 0.030 Uiso 1 1 calc R . .
C84 C 0.1883(11) 0.7219(8) 0.4104(3) 0.028(4) Uani 1 1 d . . .
C85 C 0.2005(9) 0.7725(7) 0.3951(3) 0.025(4) Uani 1 1 d . . .
H85 H 0.1633 0.8033 0.3991 0.030 Uiso 1 1 calc R . .
C86 C 0.2635(10) 0.7803(7) 0.3747(3) 0.018(4) Uiso 1 1 d . . .
C87 C 0.3187(10) 0.7339(8) 0.3681(4) 0.024(4) Uani 1 1 d . . .
C88 C 0.1198(10) 0.7167(6) 0.4339(3) 0.031(4) Uani 1 1 d . . .
C89 C 0.1208(10) 0.6578(6) 0.4483(3) 0.044(5) Uani 1 1 d . . .
H89A H 0.1052 0.6286 0.4348 0.066 Uiso 1 1 calc R . .
H89B H 0.0791 0.6576 0.4636 0.066 Uiso 1 1 calc R . .
H89C H 0.1786 0.6502 0.4556 0.066 Uiso 1 1 calc R . .
C90 C 0.0292(11) 0.7257(7) 0.4214(3) 0.051(5) Uani 1 1 d . . .
H90A H 0.0255 0.7636 0.4134 0.077 Uiso 1 1 calc R . .
H90B H -0.0143 0.7216 0.4361 0.077 Uiso 1 1 calc R . .
H90C H 0.0189 0.6975 0.4069 0.077 Uiso 1 1 calc R . .
C91 C 0.1371(11) 0.7638(7) 0.4558(3) 0.058(5) Uiso 1 1 d . . .
H91A H 0.1952 0.7591 0.4635 0.086 Uiso 1 1 calc R . .
H91B H 0.0946 0.7609 0.4708 0.086 Uiso 1 1 calc R . .
H91C H 0.1324 0.8009 0.4470 0.086 Uiso 1 1 calc R . .
C92 C 0.2767(9) 0.8390(6) 0.3616(3) 0.028(4) Uani 1 1 d . . .
H92A H 0.2206 0.8589 0.3606 0.033 Uiso 1 1 calc R . .
H92B H 0.2986 0.8346 0.3424 0.033 Uiso 1 1 calc R . .
C93 C 0.3417(9) 0.8753(6) 0.3788(4) 0.023(4) Uani 1 1 d . . .
C94 C 0.3157(10) 0.8985(7) 0.4043(4) 0.031(4) Uani 1 1 d . . .
H94 H 0.2578 0.8934 0.4102 0.037 Uiso 1 1 calc R . .
C95 C 0.3721(13) 0.9288(6) 0.4214(3) 0.029(4) Uani 1 1 d . . .
C96 C 0.4616(12) 0.9323(6) 0.4132(3) 0.030(4) Uani 1 1 d . . .
H96 H 0.5017 0.9499 0.4253 0.036 Uiso 1 1 calc R . .
C97 C 0.4910(9) 0.9105(6) 0.3878(3) 0.023(4) Uiso 1 1 d . . .
C98 C 0.4294(10) 0.8839(6) 0.3700(3) 0.020(4) Uiso 1 1 d . . .
C99 C 0.5860(9) 0.9118(6) 0.3810(3) 0.028(4) Uiso 1 1 d . . .
H99A H 0.6110 0.9475 0.3879 0.034 Uiso 1 1 calc R . .
H99B H 0.5934 0.9109 0.3606 0.034 Uiso 1 1 calc R . .
C100 C 0.3368(10) 0.9567(7) 0.4493(3) 0.046(5) Uiso 1 1 d . . .
C101 C 0.2723(11) 1.0052(7) 0.4399(4) 0.066(6) Uiso 1 1 d . . .
H10A H 0.2517 1.0256 0.4563 0.099 Uiso 1 1 calc R . .
H10B H 0.2232 0.9885 0.4301 0.099 Uiso 1 1 calc R . .
H10C H 0.3024 1.0315 0.4275 0.099 Uiso 1 1 calc R . .
C102 C 0.4082(10) 0.9853(7) 0.4670(3) 0.056(5) Uiso 1 1 d . . .
H10D H 0.3819 1.0040 0.4831 0.084 Uiso 1 1 calc R . .
H10E H 0.4386 1.0134 0.4557 0.084 Uiso 1 1 calc R . .
H10F H 0.4493 0.9567 0.4734 0.084 Uiso 1 1 calc R . .
C103 C 0.2889(11) 0.9126(7) 0.4670(3) 0.055(5) Uiso 1 1 d . . .
H10G H 0.3293 0.8832 0.4729 0.082 Uiso 1 1 calc R . .
H10H H 0.2424 0.8956 0.4560 0.082 Uiso 1 1 calc R . .
H10I H 0.2643 0.9310 0.4834 0.082 Uiso 1 1 calc R . .
F1 F 0.7475(5) 0.4757(4) 0.19360(17) 0.051(2) Uani 1 1 d . . .
F2 F 0.8495(6) 0.5261(3) 0.16882(17) 0.049(3) Uani 1 1 d . . .
F3 F 0.8906(5) 0.4741(3) 0.20747(17) 0.044(2) Uani 1 1 d . . .
F4 F 0.8476(5) 0.4286(3) 0.16739(18) 0.053(3) Uani 1 1 d . . .
B1 B 0.8329(14) 0.4769(9) 0.1840(4) 0.034(5) Uiso 1 1 d . . .
F5 F 0.2819(5) 0.5725(4) 0.17943(17) 0.052(3) Uani 1 1 d . . .
F6 F 0.3465(6) 0.5235(3) 0.21691(19) 0.060(3) Uani 1 1 d . . .
F7 F 0.2086(7) 0.5032(4) 0.2031(2) 0.081(3) Uani 1 1 d . . .
F8 F 0.3241(6) 0.4787(4) 0.1752(2) 0.075(3) Uani 1 1 d . . .
B2 B 0.2916(16) 0.5183(10) 0.1935(5) 0.046(6) Uiso 1 1 d . . .
Cl1 Cl 0.9990(7) 0.8116(4) 0.0196(2) 0.199(4) Uani 1 1 d . . .
Cl2 Cl 0.9008(11) 0.7604(5) 0.0602(3) 0.314(9) Uani 1 1 d . . .
C200 C 0.9835(15) 0.7875(11) 0.0504(5) 0.108(8) Uiso 1 1 d . . .
H20A H 1.0296 0.7594 0.0538 0.130 Uiso 1 1 calc R . .
H20B H 0.9948 0.8193 0.0633 0.130 Uiso 1 1 calc R . .
Cl6 Cl 0.3448(9) 0.5746(6) 0.0835(2) 0.284(8) Uani 1 1 d . . .
Cl5 Cl 0.2089(8) 0.5078(5) 0.1100(3) 0.259(6) Uani 1 1 d . . .
C300 C 0.2907(13) 0.5558(8) 0.1138(4) 0.076(6) Uiso 1 1 d . . .
H30A H 0.3333 0.5401 0.1271 0.091 Uiso 1 1 calc R . .
H30B H 0.2666 0.5905 0.1222 0.091 Uiso 1 1 calc R . .
C400 C 0.5576(15) 0.9397(10) 0.0980(5) 0.104(8) Uiso 1 1 d . . .
N400 N 0.5645(7) 0.9116(5) 0.0812(3) 0.030(3) Uiso 1 1 d . . .
C401 C 0.5144(12) 0.9865(8) 0.1184(4) 0.077(6) Uiso 1 1 d . . .
H40D H 0.4551 0.9939 0.1124 0.116 Uiso 1 1 calc R . .
H40E H 0.5480 1.0215 0.1175 0.116 Uiso 1 1 calc R . .
H40F H 0.5141 0.9722 0.1375 0.116 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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
_geom_angle_publ_flag
N2 Rh1 N1 78.0(5) . . ?
N2 Rh1 C11 102.4(5) . . ?
N1 Rh1 C11 153.2(6) . . ?
N2 Rh1 C12 105.4(6) . . ?
N1 Rh1 C12 168.1(5) . . ?
C11 Rh1 C12 38.1(5) . . ?
N2 Rh1 C13 157.0(6) . . ?
N1 Rh1 C13 101.9(5) . . ?
C11 Rh1 C13 67.4(6) . . ?
C12 Rh1 C13 79.5(6) . . ?
N2 Rh1 C14 164.1(6) . . ?
N1 Rh1 C14 107.2(5) . . ?
C11 Rh1 C14 79.9(6) . . ?
C12 Rh1 C14 66.5(6) . . ?
C13 Rh1 C14 38.1(5) . . ?
N4 Rh2 N3 77.3(7) . . ?
N4 Rh2 C21 165.0(6) . . ?
N3 Rh2 C21 105.8(6) . . ?
N4 Rh2 C23 106.6(7) . . ?
N3 Rh2 C23 167.1(6) . . ?
C21 Rh2 C23 67.4(6) . . ?
N4 Rh2 C24 104.2(7) . . ?
N3 Rh2 C24 154.4(6) . . ?
C21 Rh2 C24 79.6(6) . . ?
C23 Rh2 C24 37.6(5) . . ?
N4 Rh2 C22 157.5(5) . . ?
N3 Rh2 C22 102.2(6) . . ?
C21 Rh2 C22 37.2(5) . . ?
C23 Rh2 C22 79.0(6) . . ?
C24 Rh2 C22 66.6(6) . . ?
C12 C11 C16 105.9(13) . . ?
C12 C11 Rh1 71.1(9) . . ?
C16 C11 Rh1 96.3(9) . . ?
C11 C12 C15 107.6(12) . . ?
C11 C12 Rh1 70.9(8) . . ?
C15 C12 Rh1 96.7(9) . . ?
C14 C13 C16 106.5(13) . . ?
C14 C13 Rh1 71.0(8) . . ?
C16 C13 Rh1 96.1(9) . . ?
C13 C14 C15 107.1(13) . . ?
C13 C14 Rh1 71.0(9) . . ?
C15 C14 Rh1 97.1(9) . . ?
C14 C15 C17 101.2(11) . . ?
C14 C15 C12 99.6(11) . . ?
C17 C15 C12 99.4(11) . . ?
C13 C16 C11 100.1(11) . . ?
C13 C16 C17 100.4(11) . . ?
C11 C16 C17 100.1(11) . . ?
C15 C17 C16 94.6(11) . . ?
C22 C21 C26 105.4(13) . . ?
C22 C21 Rh2 72.2(9) . . ?
C26 C21 Rh2 96.3(9) . . ?
C21 C22 C25 108.2(13) . . ?
C21 C22 Rh2 70.7(9) . . ?
C25 C22 Rh2 96.9(9) . . ?
C24 C23 C26 106.2(13) . . ?
C24 C23 Rh2 71.5(8) . . ?
C26 C23 Rh2 96.7(9) . . ?
C23 C24 C25 107.0(13) . . ?
C23 C24 Rh2 70.9(8) . . ?
C25 C24 Rh2 97.1(9) . . ?
C22 C25 C24 99.3(11) . . ?
C22 C25 C27 99.4(11) . . ?
C24 C25 C27 99.5(12) . . ?
C27 C26 C23 101.3(12) . . ?
C27 C26 C21 101.6(12) . . ?
C23 C26 C21 99.5(11) . . ?
C26 C27 C25 94.6(11) . . ?
C30 N1 C34 118.1(12) . . ?
C30 N1 Rh1 125.7(10) . . ?
C34 N1 Rh1 115.2(9) . . ?
C39 N2 C35 118.2(12) . . ?
C39 N2 Rh1 125.1(11) . . ?
C35 N2 Rh1 116.7(10) . . ?
N1 C30 C31 122.2(14) . . ?
C30 C31 C32 120.2(14) . . ?
C31 C32 C33 117.4(13) . . ?
C31 C32 C41 121.3(13) . . ?
C33 C32 C41 121.3(14) . . ?
C34 C33 C32 120.4(14) . . ?
C33 C34 N1 121.5(12) . . ?
C33 C34 C35 124.2(14) . . ?
N1 C34 C35 114.3(12) . . ?
N2 C35 C36 120.7(12) . . ?
N2 C35 C34 114.9(14) . . ?
C36 C35 C34 124.4(15) . . ?
C35 C36 C37 122.2(13) . . ?
C36 C37 C38 116.2(14) . . ?
C36 C37 C40 124.2(15) . . ?
C38 C37 C40 119.6(17) . . ?
C39 C38 C37 119.3(14) . . ?
N2 C39 C38 123.4(14) . . ?
O4 C41 C32 110.7(11) . . ?
C51 N3 C47 118.6(13) . . ?
C51 N3 Rh2 125.0(11) . . ?
C47 N3 Rh2 115.9(12) . . ?
C42 N4 C46 117.7(12) . . ?
C42 N4 Rh2 124.8(15) . . ?
C46 N4 Rh2 117.4(14) . . ?
N4 C42 C43 123.5(14) . . ?
C42 C43 C44 118.4(14) . . ?
C45 C44 C43 117.7(14) . . ?
C45 C44 C52 122(2) . . ?
C43 C44 C52 121(2) . . ?
C46 C45 C44 122.3(14) . . ?
C45 C46 N4 120.3(13) . . ?
C45 C46 C47 126.5(18) . . ?
N4 C46 C47 113.3(17) . . ?
N3 C47 C48 120.8(14) . . ?
N3 C47 C46 115.8(15) . . ?
C48 C47 C46 123.4(15) . . ?
C47 C48 C49 120.4(14) . . ?
C50 C49 C48 117.7(14) . . ?
C50 C49 C53 120.7(15) . . ?
C48 C49 C53 121.5(16) . . ?
C51 C50 C49 118.9(14) . . ?
N3 C51 C50 123.6(14) . . ?
O2 C53 C49 111.4(12) . . ?
C71 O2 C53 110.9(10) . . ?
C98 O4 C41 112.9(10) . . ?
O1 C60 C65 118.4(15) . . ?
O1 C60 C61 120.4(16) . . ?
C65 C60 C61 121.1(14) . . ?
C62 C61 C60 118.0(13) . . ?
C62 C61 C99 118.6(15) . . ?
C60 C61 C99 123.4(15) . . ?
C61 C62 C63 123.3(14) . . ?
C62 C63 C64 115.8(14) . . ?
C62 C63 C66 121.6(15) . . ?
C64 C63 C66 122.4(15) . . ?
C65 C64 C63 124.4(14) . . ?
C64 C65 C60 117.4(14) . . ?
C64 C65 C70 121.2(15) . . ?
C60 C65 C70 121.3(15) . . ?
C69 C66 C67 108.6(13) . . ?
C69 C66 C68 107.5(14) . . ?
C67 C66 C68 106.8(13) . . ?
C69 C66 C63 112.5(13) . . ?
C67 C66 C63 112.5(13) . . ?
C68 C66 C63 108.6(12) . . ?
C65 C70 C72 110.0(11) . . ?
C76 C71 C72 123.5(14) . . ?
C76 C71 O2 119.0(15) . . ?
C72 C71 O2 117.4(15) . . ?
C71 C72 C73 116.3(13) . . ?
C71 C72 C70 125.0(15) . . ?
C73 C72 C70 118.7(13) . . ?
C74 C73 C72 123.4(13) . . ?
C73 C74 C75 116.0(14) . . ?
C73 C74 C77 121.4(16) . . ?
C75 C74 C77 122.6(16) . . ?
C76 C75 C74 123.1(14) . . ?
C71 C76 C75 117.1(14) . . ?
C71 C76 C81 122.3(15) . . ?
C75 C76 C81 120.1(13) . . ?
C74 C77 C78 114.0(13) . . ?
C74 C77 C79 110.3(12) . . ?
C78 C77 C79 106.9(12) . . ?
C74 C77 C80 109.2(11) . . ?
C78 C77 C80 107.8(11) . . ?
C79 C77 C80 108.5(12) . . ?
C76 C81 C82 114.8(11) . . ?
C83 C82 C87 118.4(14) . . ?
C83 C82 C81 120.1(16) . . ?
C87 C82 C81 121.5(16) . . ?
C82 C83 C84 124.3(14) . . ?
C85 C84 C83 114.1(14) . . ?
C85 C84 C88 122.3(15) . . ?
C83 C84 C88 123.6(16) . . ?
C86 C85 C84 124.8(14) . . ?
C85 C86 C87 118.1(14) . . ?
C85 C86 C92 120.0(14) . . ?
C87 C86 C92 121.7(14) . . ?
O3 C87 C82 122.5(14) . . ?
O3 C87 C86 117.3(15) . . ?
C82 C87 C86 120.2(15) . . ?
C90 C88 C84 109.1(12) . . ?
C90 C88 C89 107.8(13) . . ?
C84 C88 C89 112.8(13) . . ?
C90 C88 C91 108.8(13) . . ?
C84 C88 C91 108.6(13) . . ?
C89 C88 C91 109.7(12) . . ?
C86 C92 C93 111.5(10) . . ?
C94 C93 C98 118.2(13) . . ?
C94 C93 C92 119.5(13) . . ?
C98 C93 C92 122.2(14) . . ?
C95 C94 C93 122.4(14) . . ?
C94 C95 C96 118.0(13) . . ?
C94 C95 C100 119.5(16) . . ?
C96 C95 C100 122.5(15) . . ?
C97 C96 C95 121.9(13) . . ?
C96 C97 C98 117.9(13) . . ?
C96 C97 C99 119.8(13) . . ?
C98 C97 C99 122.1(14) . . ?
O4 C98 C97 119.1(13) . . ?
O4 C98 C93 119.6(13) . . ?
C97 C98 C93 121.3(14) . . ?
C97 C99 C61 112.7(11) . . ?
C103 C100 C102 109.6(13) . . ?
C103 C100 C101 110.2(13) . . ?
C102 C100 C101 106.8(13) . . ?
C103 C100 C95 110.6(13) . . ?
C102 C100 C95 113.5(14) . . ?
C101 C100 C95 106.1(12) . . ?
F2 B1 F1 111.3(15) . . ?
F2 B1 F4 110.4(15) . . ?
F1 B1 F4 108.8(15) . . ?
F2 B1 F3 109.4(15) . . ?
F1 B1 F3 109.1(14) . . ?
F4 B1 F3 107.8(15) . . ?
F8 B2 F7 111.5(17) . . ?
F8 B2 F6 110.3(17) . . ?
F7 B2 F6 108.2(17) . . ?
F8 B2 F5 109.8(16) . . ?
F7 B2 F5 106.2(16) . . ?
F6 B2 F5 110.9(17) . . ?
Cl2 C200 Cl1 124.4(18) . . ?
Cl5 C300 Cl6 116.0(13) . . ?
N400 C400 C401 159(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 2.053(12) . ?
Rh1 N1 2.079(11) . ?
Rh1 C11 2.111(14) . ?
Rh1 C12 2.114(14) . ?
Rh1 C13 2.121(13) . ?
Rh1 C14 2.121(14) . ?
Rh2 N4 2.081(12) . ?
Rh2 N3 2.080(12) . ?
Rh2 C21 2.107(14) . ?
Rh2 C23 2.110(14) . ?
Rh2 C24 2.117(13) . ?
Rh2 C22 2.126(14) . ?
C11 C12 1.377(18) . ?
C11 C16 1.533(19) . ?
C12 C15 1.531(19) . ?
C13 C14 1.384(19) . ?
C13 C16 1.528(19) . ?
C14 C15 1.511(19) . ?
C15 C17 1.535(19) . ?
C16 C17 1.541(18) . ?
C21 C22 1.350(18) . ?
C21 C26 1.540(19) . ?
C22 C25 1.525(19) . ?
C23 C24 1.363(18) . ?
C23 C26 1.524(19) . ?
C24 C25 1.531(19) . ?
C25 C27 1.548(19) . ?
C26 C27 1.494(19) . ?
N1 C30 1.336(16) . ?
N1 C34 1.366(16) . ?
N2 C39 1.334(17) . ?
N2 C35 1.351(16) . ?
C30 C31 1.374(18) . ?
C31 C32 1.377(18) . ?
C32 C33 1.388(18) . ?
C32 C41 1.493(18) . ?
C33 C34 1.362(17) . ?
C34 C35 1.464(18) . ?
C35 C36 1.379(18) . ?
C36 C37 1.382(18) . ?
C37 C38 1.398(19) . ?
C37 C40 1.486(19) . ?
C38 C39 1.385(19) . ?
C41 O4 1.436(15) . ?
N3 C51 1.346(17) . ?
N3 C47 1.364(17) . ?
N4 C42 1.335(18) . ?
N4 C46 1.365(17) . ?
C42 C43 1.382(19) . ?
C43 C44 1.379(19) . ?
C44 C45 1.366(19) . ?
C44 C52 1.53(2) . ?
C45 C46 1.358(18) . ?
C46 C47 1.46(2) . ?
C47 C48 1.370(19) . ?
C48 C49 1.421(19) . ?
C49 C50 1.384(19) . ?
C49 C53 1.472(19) . ?
C50 C51 1.372(19) . ?
C53 O2 1.449(15) . ?
O2 C71 1.426(16) . ?
O3 C87 1.380(17) . ?
O4 C98 1.393(16) . ?
O1 C60 1.380(16) . ?
C60 C65 1.398(19) . ?
C60 C61 1.404(19) . ?
C61 C62 1.375(18) . ?
C61 C99 1.526(19) . ?
C62 C63 1.396(19) . ?
C63 C64 1.385(19) . ?
C63 C66 1.53(2) . ?
C64 C65 1.375(18) . ?
C65 C70 1.510(19) . ?
C66 C69 1.52(2) . ?
C66 C67 1.52(2) . ?
C66 C68 1.53(2) . ?
C70 C72 1.533(19) . ?
C71 C76 1.364(18) . ?
C71 C72 1.367(18) . ?
C72 C73 1.415(19) . ?
C73 C74 1.361(18) . ?
C74 C75 1.394(19) . ?
C74 C77 1.503(19) . ?
C75 C76 1.390(18) . ?
C76 C81 1.500(19) . ?
C77 C78 1.510(18) . ?
C77 C79 1.544(19) . ?
C77 C80 1.556(19) . ?
C81 C82 1.510(19) . ?
C82 C83 1.380(19) . ?
C82 C87 1.386(19) . ?
C83 C84 1.394(19) . ?
C84 C85 1.392(18) . ?
C84 C88 1.52(2) . ?
C85 C86 1.370(18) . ?
C86 C87 1.401(18) . ?
C86 C92 1.508(18) . ?
C88 C90 1.51(2) . ?
C88 C89 1.526(19) . ?
C88 C91 1.53(2) . ?
C92 C93 1.530(18) . ?
C93 C94 1.377(18) . ?
C93 C98 1.408(18) . ?
C94 C95 1.370(19) . ?
C95 C96 1.42(2) . ?
C95 C100 1.56(2) . ?
C96 C97 1.375(18) . ?
C97 C98 1.399(17) . ?
C97 C99 1.479(18) . ?
C100 C103 1.51(2) . ?
C100 C102 1.52(2) . ?
C100 C101 1.56(2) . ?
F1 B1 1.37(2) . ?
F2 B1 1.37(2) . ?
F3 B1 1.41(2) . ?
F4 B1 1.39(2) . ?
F5 B2 1.43(2) . ?
F6 B2 1.39(2) . ?
F7 B2 1.39(2) . ?
F8 B2 1.35(2) . ?
Cl1 C200 1.57(3) . ?
Cl2 C200 1.48(2) . ?
Cl6 C300 1.70(2) . ?
Cl5 C300 1.68(2) . ?
C400 N400 1.03(2) . ?
C400 C401 1.59(3) . ?
