
data_global

data_CRYSTALS_cif
#TrackingRef '17068_web_deposit_cif_file_0_Wan-HuiWang_1358830272.YH-Rh_6e.cif'

_audit_creation_date             05-11-07
_audit_creation_method           CRYSTALS_ver_12.82

_oxford_structure_analysis_title 'yhrh206 in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   14.9471(8)
_cell_length_b                   10.5506(6)
_cell_length_c                   16.8312(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.7930(10)
_cell_angle_gamma                90
_cell_volume                     2640.7(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C24 H27 Br1 Cl1 N2 O7 Rh1
# Dc = 1.69 Fooo = 1352.00 Mu = 23.07 M = 673.75
# Found Formula = C24 H27 Br1 Cl1 N2 O7 Rh1
# Dc = 1.69 FOOO = 1352.00 Mu = 23.07 M = 673.75

_chemical_formula_sum            'C24 H27 Br1 Cl1 N2 O7 Rh1'
_chemical_formula_moiety         'C24 H27 Br1 Cl1 N2 O7 Rh1'
_chemical_compound_source        ?
_chemical_formula_weight         673.75


_cell_measurement_reflns_used    3763
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28.22
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.21
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_max          0.55

_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    2.307

# Sheldrick geometric approximatio 1.00 1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.616
_diffrn_measurement_device_type  Unknown
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SMART'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            16362
_reflns_number_total             6050
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections with Friedels Law is 6050
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 6516


_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         28.221
_diffrn_measured_fraction_theta_max 0.928

_diffrn_reflns_theta_full        26.246
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.60
_refine_diff_density_max         0.75


_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_number_parameters     326

#_refine_ls_R_factor_ref 0.0369
_refine_ls_wR_factor_ref         0.0429
_refine_ls_goodness_of_fit_ref   1.0887

#_reflns_number_all 6033
_refine_ls_R_factor_all          0.0676
_refine_ls_wR_factor_all         0.0583

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.00u(I)
_reflns_number_gt                3763
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.0429

_refine_ls_shift/su_max          0.000609

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.29 0.680 0.986
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Rh1 Rh 0.25232(2) 0.77649(3) 0.021352(19) 0.0351 1.0000 Uani . . . . . .
C2 C 0.2675(3) 0.9686(4) -0.0203(3) 0.0410 1.0000 Uani . . . . . .
C3 C 0.2108(3) 0.8982(4) -0.0792(3) 0.0405 1.0000 Uani . . . . . .
C30 C 0.1343(3) 0.8578(4) -0.0426(3) 0.0496 1.0000 Uani . . . . . .
C31 C 0.1423(3) 0.9030(4) 0.0383(3) 0.0508 1.0000 Uani . . . . . .
C6 C 0.2200(3) 0.9806(4) 0.0496(3) 0.0453 1.0000 Uani . . . . . .
O7 O 0.2507(3) 1.0457(3) 0.1122(2) 0.0588 1.0000 Uani . . . . . .
C8 C 0.2065(5) 1.0273(6) 0.1849(3) 0.0763 1.0000 Uani . . . . . .
C9 C 0.0593(4) 0.7838(6) -0.0850(4) 0.0710 1.0000 Uani . . . . . .
C10 C 0.0908(7) 0.7251(10) -0.1601(5) 0.1371 1.0000 Uani . . . . . .
C11 C 0.1407(4) 0.8059(8) -0.2071(4) 0.0846 1.0000 Uani . . . . . .
C12 C 0.2210(3) 0.8728(5) -0.1655(3) 0.0524 1.0000 Uani . . . . . .
C13 C 0.3499(3) 1.0412(4) -0.0342(3) 0.0432 1.0000 Uani . . . . . .
O14 O 0.3787(3) 1.1291(3) 0.0050(2) 0.0605 1.0000 Uani . . . . . .
O17 O 0.3846(2) 0.9961(3) -0.0977(2) 0.0570 1.0000 Uani . . . . . .
N18 N 0.2014(2) 0.6008(3) 0.0455(2) 0.0408 1.0000 Uani . . . . . .
C19 C 0.2501(3) 0.4996(4) 0.0255(3) 0.0439 1.0000 Uani . . . . . .
C20 C 0.3248(3) 0.5300(4) -0.0212(3) 0.0435 1.0000 Uani . . . . . .
N21 N 0.3398(2) 0.6558(3) -0.0307(2) 0.0411 1.0000 Uani . . . . . .
C22 C 0.4088(3) 0.6914(5) -0.0699(3) 0.0553 1.0000 Uani . . . . . .
C23 C 0.4639(4) 0.6051(6) -0.1031(3) 0.0640 1.0000 Uani . . . . . .
C24 C 0.4476(4) 0.4786(5) -0.0954(3) 0.0632 1.0000 Uani . . . . . .
C25 C 0.3786(4) 0.4404(5) -0.0538(3) 0.0590 1.0000 Uani . . . . . .
C26 C 0.2297(4) 0.3792(4) 0.0506(4) 0.0611 1.0000 Uani . . . . . .
C27 C 0.1584(4) 0.3635(5) 0.0968(4) 0.0758 1.0000 Uani . . . . . .
C28 C 0.1090(4) 0.4655(5) 0.1139(4) 0.0692 1.0000 Uani . . . . . .
C29 C 0.1317(3) 0.5835(5) 0.0881(3) 0.0536 1.0000 Uani . . . . . .
Br30 Br 0.34923(3) 0.74607(4) 0.15239(3) 0.0478 1.0000 Uani . . . . . .
Cl31 Cl 0.90223(11) 0.78456(17) 0.13453(12) 0.0831 1.0000 Uani . . . . . .
O33 O 0.9259(5) 0.6588(7) 0.1364(6) 0.1734 1.0000 Uani . . . . . .
O34 O 0.9453(9) 0.8441(12) 0.0858(13) 0.3763 1.0000 Uani . . . . . .
O35 O 0.8116(4) 0.8007(7) 0.1150(6) 0.1479 1.0000 Uani . . . . . .
O36 O 0.9143(14) 0.833(2) 0.2044(11) 0.4424 1.0000 Uani . . . . . .
C1 C 0.4596(4) 1.0644(6) -0.1265(4) 0.0674 1.0000 Uani . . . . . .
C4 C 0.2629(6) 1.0892(11) 0.2505(5) 0.1281 1.0000 Uani . . . . . .
C5 C 0.4739(11) 1.0139(18) -0.1974(7) 0.2964 1.0000 Uani . . . . . .
H311 H 0.1006 0.8884 0.0772 0.0620 1.0000 Uiso R . . . . .
H81 H 0.1471 1.0667 0.1787 0.0910 1.0000 Uiso R . . . . .
H82 H 0.2005 0.9371 0.1939 0.0911 1.0000 Uiso R . . . . .
H91 H 0.0095 0.8381 -0.0981 0.0852 1.0000 Uiso R . . . . .
H92 H 0.0429 0.7165 -0.0501 0.0846 1.0000 Uiso R . . . . .
H101 H 0.0374 0.6943 -0.1931 0.1859 1.0000 Uiso R . . . . .
H102 H 0.1302 0.6547 -0.1425 0.1862 1.0000 Uiso R . . . . .
H111 H 0.0984 0.8735 -0.2255 0.1023 1.0000 Uiso R . . . . .
H112 H 0.1582 0.7604 -0.2542 0.1020 1.0000 Uiso R . . . . .
H121 H 0.2304 0.9522 -0.1909 0.0620 1.0000 Uiso R . . . . .
H122 H 0.2742 0.8201 -0.1672 0.0619 1.0000 Uiso R . . . . .
H221 H 0.4200 0.7773 -0.0745 0.0669 1.0000 Uiso R . . . . .
H231 H 0.5112 0.6331 -0.1301 0.0790 1.0000 Uiso R . . . . .
H241 H 0.4827 0.4193 -0.1181 0.0781 1.0000 Uiso R . . . . .
H251 H 0.3680 0.3547 -0.0473 0.0701 1.0000 Uiso R . . . . .
H261 H 0.2640 0.3108 0.0390 0.0750 1.0000 Uiso R . . . . .
H271 H 0.1456 0.2833 0.1159 0.0910 1.0000 Uiso R . . . . .
H281 H 0.0613 0.4557 0.1450 0.0840 1.0000 Uiso R . . . . .
H291 H 0.0984 0.6539 0.1010 0.0648 1.0000 Uiso R . . . . .
H11 H 0.4410 1.1532 -0.1344 0.0894 1.0000 Uiso R . . . . .
H41 H 0.2308 1.0944 0.2973 0.1970 1.0000 Uiso R . . . . .
H42 H 0.2792 1.1731 0.2351 0.1970 1.0000 Uiso R . . . . .
H43 H 0.3170 1.0408 0.2638 0.1970 1.0000 Uiso R . . . . .
H51 H 0.5419 1.0248 -0.2072 0.4909 1.0000 Uiso R . . . . .
H52 H 0.4309 1.0677 -0.2388 0.4909 1.0000 Uiso R . . . . .
H53 H 0.4547 0.9166 -0.1974 0.4909 1.0000 Uiso R . . . . .
H21 H 0.5133 1.0598 -0.0879 0.0893 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       33(14)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_oxford_refine_ls_scale          0.2446(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . C2 . 2.164(4) yes
Rh1 . C3 . 2.165(4) yes
Rh1 . C30 . 2.151(4) yes
Rh1 . C31 . 2.159(4) yes
Rh1 . C6 . 2.268(4) yes
Rh1 . N18 . 2.060(3) yes
Rh1 . N21 . 2.081(3) yes
Rh1 . Br30 . 2.5338(6) yes
C2 . C3 . 1.443(6) yes
C2 . C6 . 1.440(6) yes
C2 . C13 . 1.488(6) yes
C3 . C30 . 1.419(6) yes
C3 . C12 . 1.500(6) yes
C30 . C31 . 1.437(7) yes
C30 . C9 . 1.488(7) yes
C31 . C6 . 1.419(7) yes
C31 . H311 . 0.960 no
C6 . O7 . 1.302(6) yes
O7 . C8 . 1.461(6) yes
C8 . C4 . 1.472(11) yes
C8 . H81 . 0.976 no
C8 . H82 . 0.969 no
C9 . C10 . 1.524(11) yes
C9 . H91 . 0.948 no
C9 . H92 . 0.969 no
C10 . C11 . 1.424(10) yes
C10 . H101 . 0.981 no
C10 . H102 . 0.974 no
C11 . C12 . 1.502(7) yes
C11 . H111 . 0.982 no
C11 . H112 . 0.984 no
C12 . H121 . 0.958 no
C12 . H122 . 0.974 no
C13 . O14 . 1.193(5) yes
C13 . O17 . 1.324(6) yes
O17 . C1 . 1.456(5) yes
N18 . C19 . 1.354(6) yes
N18 . C29 . 1.336(6) yes
C19 . C20 . 1.464(6) yes
C19 . C26 . 1.383(6) yes
C20 . N21 . 1.358(5) yes
C20 . C25 . 1.389(6) yes
N21 . C22 . 1.332(6) yes
C22 . C23 . 1.384(7) yes
C22 . H221 . 0.926 no
C23 . C24 . 1.365(8) yes
C23 . H231 . 0.926 no
C24 . C25 . 1.364(8) yes
C24 . H241 . 0.923 no
C25 . H251 . 0.926 no
C26 . C27 . 1.390(8) yes
C26 . H261 . 0.919 no
C27 . C28 . 1.352(8) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.373(7) yes
C28 . H281 . 0.932 no
C29 . H291 . 0.931 no
Cl31 . O33 . 1.373(7) yes
Cl31 . O34 . 1.260(10) yes
Cl31 . O35 . 1.373(6) yes
Cl31 . O36 . 1.279(12) yes
C1 . C5 . 1.343(12) yes
C1 . H11 . 0.982 no
C1 . H21 . 0.982 no
C4 . H41 . 0.965 no
C4 . H42 . 0.960 no
C4 . H43 . 0.963 no
C5 . H51 . 1.052 no
C5 . H52 . 1.064 no
C5 . H53 . 1.066 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Rh1 . C3 . 38.94(16) yes
C2 . Rh1 . C30 . 64.63(17) yes
C3 . Rh1 . C30 . 38.38(16) yes
C2 . Rh1 . C31 . 64.54(16) yes
C3 . Rh1 . C31 . 64.84(17) yes
C30 . Rh1 . C31 . 38.94(19) yes
C2 . Rh1 . C6 . 37.83(15) yes
C3 . Rh1 . C6 . 63.30(16) yes
C30 . Rh1 . C6 . 62.93(19) yes
C31 . Rh1 . C6 . 37.27(18) yes
C2 . Rh1 . N18 . 163.67(15) yes
C3 . Rh1 . N18 . 127.28(15) yes
C30 . Rh1 . N18 . 99.04(16) yes
C31 . Rh1 . N18 . 103.21(15) yes
C6 . Rh1 . N18 . 136.25(15) yes
C2 . Rh1 . N21 . 110.21(14) yes
C3 . Rh1 . N21 . 100.14(15) yes
C30 . Rh1 . N21 . 123.50(17) yes
C31 . Rh1 . N21 . 162.40(17) yes
C6 . Rh1 . N21 . 145.62(15) yes
C2 . Rh1 . Br30 . 109.35(12) yes
C3 . Rh1 . Br30 . 148.12(11) yes
C30 . Rh1 . Br30 . 148.69(14) yes
C31 . Rh1 . Br30 . 109.84(14) yes
C6 . Rh1 . Br30 . 93.03(12) yes
N18 . Rh1 . N21 . 78.06(13) yes
N18 . Rh1 . Br30 . 84.51(10) yes
N21 . Rh1 . Br30 . 87.75(10) yes
Rh1 . C2 . C3 . 70.6(2) yes
Rh1 . C2 . C6 . 75.0(2) yes
C3 . C2 . C6 . 107.7(4) yes
Rh1 . C2 . C13 . 130.4(3) yes
C3 . C2 . C13 . 126.5(4) yes
C6 . C2 . C13 . 124.5(4) yes
C2 . C3 . Rh1 . 70.5(2) yes
C2 . C3 . C30 . 107.4(4) yes
Rh1 . C3 . C30 . 70.3(2) yes
C2 . C3 . C12 . 130.4(4) yes
Rh1 . C3 . C12 . 127.0(3) yes
C30 . C3 . C12 . 122.1(4) yes
C3 . C30 . Rh1 . 71.3(2) yes
C3 . C30 . C31 . 108.6(4) yes
Rh1 . C30 . C31 . 70.8(3) yes
C3 . C30 . C9 . 123.4(5) yes
Rh1 . C30 . C9 . 124.8(4) yes
C31 . C30 . C9 . 128.0(4) yes
C30 . C31 . Rh1 . 70.2(2) yes
C30 . C31 . C6 . 107.9(4) yes
Rh1 . C31 . C6 . 75.5(2) yes
C30 . C31 . H311 . 126.6 no
Rh1 . C31 . H311 . 123.1 no
C6 . C31 . H311 . 125.4 no
Rh1 . C6 . C2 . 67.2(2) yes
Rh1 . C6 . C31 . 67.2(2) yes
C2 . C6 . C31 . 107.7(4) yes
Rh1 . C6 . O7 . 127.3(3) yes
C2 . C6 . O7 . 123.1(4) yes
C31 . C6 . O7 . 129.0(4) yes
C6 . O7 . C8 . 117.1(5) yes
O7 . C8 . C4 . 107.2(6) yes
O7 . C8 . H81 . 109.7 no
C4 . C8 . H81 . 109.7 no
O7 . C8 . H82 . 108.6 no
C4 . C8 . H82 . 112.0 no
H81 . C8 . H82 . 109.7 no
C30 . C9 . C10 . 109.3(5) yes
C30 . C9 . H91 . 109.2 no
C10 . C9 . H91 . 110.8 no
C30 . C9 . H92 . 108.5 no
C10 . C9 . H92 . 108.9 no
H91 . C9 . H92 . 110.1 no
C9 . C10 . C11 . 116.2(8) yes
C9 . C10 . H101 . 107.5 no
C11 . C10 . H101 . 109.0 no
C9 . C10 . H102 . 106.6 no
C11 . C10 . H102 . 106.9 no
H101 . C10 . H102 . 110.6 no
C10 . C11 . C12 . 117.4(6) yes
C10 . C11 . H111 . 104.6 no
C12 . C11 . H111 . 105.3 no
C10 . C11 . H112 . 110.6 no
C12 . C11 . H112 . 109.9 no
H111 . C11 . H112 . 108.4 no
C11 . C12 . C3 . 112.4(4) yes
C11 . C12 . H121 . 110.5 no
C3 . C12 . H121 . 108.0 no
C11 . C12 . H122 . 109.6 no
C3 . C12 . H122 . 107.0 no
H121 . C12 . H122 . 109.2 no
C2 . C13 . O14 . 124.9(4) yes
C2 . C13 . O17 . 109.9(4) yes
O14 . C13 . O17 . 125.2(4) yes
C13 . O17 . C1 . 118.0(4) yes
Rh1 . N18 . C19 . 116.2(3) yes
Rh1 . N18 . C29 . 123.5(3) yes
C19 . N18 . C29 . 119.6(4) yes
N18 . C19 . C20 . 114.8(4) yes
N18 . C19 . C26 . 120.5(4) yes
C20 . C19 . C26 . 124.7(4) yes
C19 . C20 . N21 . 114.9(4) yes
C19 . C20 . C25 . 124.5(4) yes
N21 . C20 . C25 . 120.6(4) yes
C20 . N21 . Rh1 . 115.4(3) yes
C20 . N21 . C22 . 118.6(4) yes
Rh1 . N21 . C22 . 125.9(3) yes
N21 . C22 . C23 . 122.4(5) yes
N21 . C22 . H221 . 118.2 no
C23 . C22 . H221 . 119.4 no
C22 . C23 . C24 . 119.1(5) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 120.7 no
C23 . C24 . C25 . 119.2(5) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 120.2 no
C20 . C25 . C24 . 120.0(5) yes
C20 . C25 . H251 . 120.4 no
C24 . C25 . H251 . 119.7 no
C19 . C26 . C27 . 119.1(5) yes
C19 . C26 . H261 . 120.7 no
C27 . C26 . H261 . 120.2 no
C26 . C27 . C28 . 119.4(5) yes
C26 . C27 . H271 . 119.8 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 119.8(5) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . N18 . 121.6(5) yes
C28 . C29 . H291 . 119.6 no
N18 . C29 . H291 . 118.7 no
O33 . Cl31 . O34 . 110.4(7) yes
O33 . Cl31 . O35 . 111.8(5) yes
O34 . Cl31 . O35 . 109.8(9) yes
O33 . Cl31 . O36 . 110.8(10) yes
O34 . Cl31 . O36 . 111.3(14) yes
O35 . Cl31 . O36 . 102.4(10) yes
O17 . C1 . C5 . 107.3(5) yes
O17 . C1 . H11 . 107.5 no
C5 . C1 . H11 . 109.0 no
O17 . C1 . H21 . 111.1 no
C5 . C1 . H21 . 112.1 no
H11 . C1 . H21 . 109.7 no
C8 . C4 . H41 . 110.0 no
C8 . C4 . H42 . 110.4 no
H41 . C4 . H42 . 109.2 no
C8 . C4 . H43 . 110.1 no
H41 . C4 . H43 . 108.3 no
H42 . C4 . H43 . 108.8 no
C1 . C5 . H51 . 109.8 no
C1 . C5 . H52 . 103.3 no
H51 . C5 . H52 . 111.6 no
C1 . C5 . H53 . 108.3 no
H51 . C5 . H53 . 111.7 no
H52 . C5 . H53 . 111.7 no



# yhrh206 in P2(1)/c


# NOTE Fc on scale of Fo, 0.24462
# Status flags:
# o - used in refinement
# < - excluded by I/sigmaI cutoff
# x - excluded for another reason




