# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccz4wwv
_database_code_depnum_ccdc_archive 'CCDC 898438'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/om300897w 2012
_audit_update_record             
;
2013-06-10 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   26.6194(4)
_cell_length_b                   26.6194(4)
_cell_length_c                   27.2200(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16703.8(5)

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3 c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
-x+y,y,z+1/2
x-y,-y,-z+1/2
-x+y+1/3,y+2/3,z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+y+2/3,y+1/3,z+5/6
x-y+2/3,-y+1/3,-z+5/6
x,x-y,z+1/2
-x,-x+y,-z+1/2
x+1/3,x-y+2/3,z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x+2/3,x-y+1/3,z+5/6
-x+2/3,-x+y+1/3,-z+5/6
-y,-x,z+1/2
y,x,-z+1/2
-y+1/3,-x+2/3,z+7/6
y+1/3,x+2/3,-z+7/6
-y+2/3,-x+1/3,z+5/6
y+2/3,x+1/3,-z+5/6

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'
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'
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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 '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            18

# Given Formula = C37 H54 Cl1 N2 P2 Rh1 
# Dc =      1.30 Fooo =   6876.00 Mu =      6.45 M =    363.58
# Found Formula = C37 H54 Cl1 N2 P2 Rh1 
# Dc =      1.30 FOOO =   6876.00 Mu =      6.45 M =    363.58

_chemical_formula_sum            'C37 H54 Cl1 N2 P2 Rh1'
_chemical_formula_moiety         'C37 H54 Cl1 N2 P2 Rh1'
_chemical_compound_source        ?
_chemical_formula_weight         727.15


_cell_measurement_reflns_used    137889
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6876
_exptl_absorpt_coefficient_mu    0.645

# Sheldrick geometric approximatio 0.90 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.9136
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            89180
_reflns_number_total             3312
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3312 
# Theoretical number of reflections is about 6613 


_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_max         25.102
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.102
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -27
_reflns_limit_h_max              0
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   3.14
_oxford_diffrn_Wilson_scale      604.30

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

_refine_diff_density_min         -1.03
_refine_diff_density_max         0.98


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.250 248 30 ' '
2 0.000 0.000 0.750 248 31 ' '
3 0.667 0.333 0.083 238 30 ' '
4 0.667 0.333 0.583 238 29 ' '
5 0.333 0.667 0.417 238 30 ' '
6 0.333 0.667 0.917 238 29 ' '
_platon_squeeze_details          
;
;


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     0
_refine_ls_number_parameters     197
_oxford_refine_ls_R_factor_ref   0.0630
_refine_ls_wR_factor_ref         0.1208
_refine_ls_goodness_of_fit_ref   0.9753
_refine_ls_shift/su_max          0.0011579
_refine_ls_shift/su_mean         0.0000921


# The values computed from all data 
_oxford_reflns_number_all        3310
_refine_ls_R_factor_all          0.0630
_refine_ls_wR_factor_all         0.1208

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2736
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_gt          0.1103

# 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 Fsqd
_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: 
 14.0 20.7 9.86 2.42 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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 0.6667 0.749263(17) 0.5833 0.0400 1.0000 Uani S T . . . .
P1 P 0.60057(5) 0.70875(5) 0.64289(5) 0.0430 1.0000 Uani . . . . . .
Cl1 Cl 0.6667 0.83941(6) 0.5833 0.0535 1.0000 Uani S T . . . .
N1 N 0.63279(16) 0.63135(15) 0.61509(13) 0.0423 1.0000 Uani . . . . . .
C1 C 0.6667 0.6768(2) 0.5833 0.0432 1.0000 Uani S T . . . .
C2 C 0.6304(2) 0.5771(2) 0.61636(19) 0.0496 1.0000 Uani . . . . . .
C3 C 0.5951(2) 0.5338(2) 0.6485(2) 0.0623 1.0000 Uani . . . . . .
C4 C 0.5947(3) 0.4807(3) 0.6477(3) 0.0917 1.0000 Uani . . . . . .
C5 C 0.6290(4) 0.4715(3) 0.6165(3) 0.1175 1.0000 Uani . . . . . .
C6 C 0.6667 0.5149(3) 0.5833 0.0908 1.0000 Uani S T . . . .
C7 C 0.6667 0.5688(2) 0.5833 0.0554 1.0000 Uani S T . . . .
C21 C 0.5978(2) 0.6390(2) 0.65257(18) 0.0482 1.0000 Uani . . . . . .
C31 C 0.5245(2) 0.6866(2) 0.62940(18) 0.0470 1.0000 Uani . . . . . .
C32 C 0.5060(2) 0.6526(2) 0.5809(2) 0.0597 1.0000 Uani . . . . . .
C33 C 0.4434(2) 0.6343(2) 0.5680(3) 0.0754 1.0000 Uani . . . . . .
C34 C 0.4352(2) 0.6866(3) 0.5643(3) 0.0785 1.0000 Uani . . . . . .
C35 C 0.4531(2) 0.7204(3) 0.6124(3) 0.0732 1.0000 Uani . . . . . .
C36 C 0.5156(2) 0.7391(2) 0.6263(2) 0.0554 1.0000 Uani . . . . . .
C41 C 0.6175(2) 0.7437(2) 0.70372(17) 0.0495 1.0000 Uani . . . . . .
C42 C 0.5760(3) 0.7093(2) 0.74527(19) 0.0609 1.0000 Uani . . . . . .
C43 C 0.5947(3) 0.7428(3) 0.7943(2) 0.0717 1.0000 Uani . . . . . .
C44 C 0.6564(3) 0.7591(3) 0.8075(2) 0.0790 1.0000 Uani . . . . . .
C45 C 0.6982(3) 0.7943(3) 0.7671(2) 0.0794 1.0000 Uani . . . . . .
C46 C 0.6802(2) 0.7622(3) 0.7173(2) 0.0635 1.0000 Uani . . . . . .
H31 H 0.5713 0.5397 0.6711 0.0749 1.0000 Uiso R . . . . .
H41 H 0.5697 0.4506 0.6694 0.1103 1.0000 Uiso R . . . . .
H51 H 0.6277 0.4352 0.6169 0.1415 1.0000 Uiso R . . . . .
H211 H 0.6127 0.6387 0.6842 0.0576 1.0000 Uiso R . . . . .
H212 H 0.5587 0.6083 0.6503 0.0576 1.0000 Uiso R . . . . .
H311 H 0.5008 0.6620 0.6551 0.0564 1.0000 Uiso R . . . . .
H321 H 0.5308 0.6764 0.5554 0.0715 1.0000 Uiso R . . . . .
H322 H 0.5095 0.6189 0.5841 0.0715 1.0000 Uiso R . . . . .
H331 H 0.4184 0.6088 0.5927 0.0899 1.0000 Uiso R . . . . .
H332 H 0.4339 0.6147 0.5372 0.0899 1.0000 Uiso R . . . . .
H341 H 0.4583 0.7110 0.5383 0.0939 1.0000 Uiso R . . . . .
H342 H 0.3955 0.6740 0.5580 0.0939 1.0000 Uiso R . . . . .
H351 H 0.4496 0.7541 0.6089 0.0875 1.0000 Uiso R . . . . .
H352 H 0.4280 0.6967 0.6378 0.0875 1.0000 Uiso R . . . . .
H361 H 0.5242 0.7580 0.6573 0.0662 1.0000 Uiso R . . . . .
H362 H 0.5411 0.7652 0.6022 0.0662 1.0000 Uiso R . . . . .
H411 H 0.6159 0.7784 0.7003 0.0593 1.0000 Uiso R . . . . .
H421 H 0.5754 0.6735 0.7490 0.0728 1.0000 Uiso R . . . . .
H422 H 0.5382 0.7019 0.7371 0.0728 1.0000 Uiso R . . . . .
H431 H 0.5923 0.7771 0.7915 0.0854 1.0000 Uiso R . . . . .
H432 H 0.5693 0.7190 0.8196 0.0854 1.0000 Uiso R . . . . .
H441 H 0.6672 0.7813 0.8369 0.0950 1.0000 Uiso R . . . . .
H442 H 0.6582 0.7247 0.8126 0.0950 1.0000 Uiso R . . . . .
H451 H 0.7358 0.8014 0.7755 0.0949 1.0000 Uiso R . . . . .
H452 H 0.6988 0.8302 0.7641 0.0949 1.0000 Uiso R . . . . .
H461 H 0.7053 0.7872 0.6925 0.0753 1.0000 Uiso R . . . . .
H462 H 0.6839 0.7286 0.7193 0.0753 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.044849(8)
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 . P1 28_655 2.2338(12) yes
Rh1 . P1 . 2.2338(12) yes
Rh1 . Cl1 . 2.3998(16) yes
Rh1 . C1 . 1.930(6) yes
P1 . C21 . 1.838(5) yes
P1 . C31 . 1.841(4) yes
P1 . C41 . 1.842(5) yes
N1 . C1 . 1.390(5) yes
N1 . C2 . 1.413(6) yes
N1 . C21 . 1.463(6) yes
C2 . C3 . 1.377(7) yes
C2 . C7 . 1.415(6) yes
C3 . C4 . 1.406(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.356(9) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.413(7) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.435(10) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C31 . C32 . 1.535(7) yes
C31 . C36 . 1.532(6) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.526(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.518(8) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.523(9) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.529(7) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C41 . C42 . 1.526(7) yes
C41 . C46 . 1.531(7) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.543(7) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.517(9) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.510(9) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.546(8) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 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
P1 28_655 Rh1 . P1 . 169.79(6) yes
P1 28_655 Rh1 . Cl1 . 95.10(3) yes
P1 . Rh1 . Cl1 . 95.10(3) yes
P1 28_655 Rh1 . C1 . 84.90(3) yes
P1 . Rh1 . C1 . 84.90(3) yes
Cl1 . Rh1 . C1 . 179.994 yes
Rh1 . P1 . C21 . 102.46(15) yes
Rh1 . P1 . C31 . 118.98(16) yes
C21 . P1 . C31 . 102.9(2) yes
Rh1 . P1 . C41 . 118.28(17) yes
C21 . P1 . C41 . 104.9(2) yes
C31 . P1 . C41 . 107.1(2) yes
C1 . N1 . C2 . 125.6(4) yes
C1 . N1 . C21 . 119.6(4) yes
C2 . N1 . C21 . 114.8(4) yes
N1 . C1 . N1 28_655 113.9(5) yes
N1 . C1 . Rh1 . 123.1(3) yes
N1 28_655 C1 . Rh1 . 123.1(3) yes
N1 . C2 . C3 . 122.4(4) yes
N1 . C2 . C7 . 117.3(4) yes
C3 . C2 . C7 . 120.3(4) yes
C2 . C3 . C4 . 119.4(5) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 121.6(5) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 121.2(6) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C5 28_655 124.8(8) yes
C5 . C6 . C7 . 117.6(4) yes
C5 28_655 C6 . C7 . 117.6(4) yes
C6 . C7 . C2 . 119.8(3) yes
C6 . C7 . C2 28_655 119.8(3) yes
C2 . C7 . C2 28_655 120.3(6) yes
P1 . C21 . N1 . 109.5(3) yes
P1 . C21 . H211 . 109.4 no
N1 . C21 . H211 . 109.4 no
P1 . C21 . H212 . 109.5 no
N1 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
P1 . C31 . C32 . 109.7(3) yes
P1 . C31 . C36 . 111.4(3) yes
C32 . C31 . C36 . 109.9(4) yes
P1 . C31 . H311 . 108.6 no
C32 . C31 . H311 . 108.6 no
C36 . C31 . H311 . 108.6 no
C31 . C32 . C33 . 111.4(5) yes
C31 . C32 . H321 . 109.0 no
C33 . C32 . H321 . 109.1 no
C31 . C32 . H322 . 109.0 no
C33 . C32 . H322 . 108.9 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 110.9(4) yes
C32 . C33 . H331 . 109.2 no
C34 . C33 . H331 . 109.2 no
C32 . C33 . H332 . 109.1 no
C34 . C33 . H332 . 109.0 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 110.0(5) yes
C33 . C34 . H341 . 109.4 no
C35 . C34 . H341 . 109.4 no
C33 . C34 . H342 . 109.3 no
C35 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 111.9(5) yes
C34 . C35 . H351 . 108.8 no
C36 . C35 . H351 . 108.8 no
C34 . C35 . H352 . 109.0 no
C36 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 109.5 no
C31 . C36 . C35 . 110.9(4) yes
C31 . C36 . H361 . 109.1 no
C35 . C36 . H361 . 109.1 no
C31 . C36 . H362 . 109.1 no
C35 . C36 . H362 . 109.2 no
H361 . C36 . H362 . 109.5 no
P1 . C41 . C42 . 116.2(4) yes
P1 . C41 . C46 . 109.4(3) yes
C42 . C41 . C46 . 111.1(4) yes
P1 . C41 . H411 . 106.5 no
C42 . C41 . H411 . 106.6 no
C46 . C41 . H411 . 106.5 no
C41 . C42 . C43 . 111.5(5) yes
C41 . C42 . H421 . 109.0 no
C43 . C42 . H421 . 109.0 no
C41 . C42 . H422 . 108.9 no
C43 . C42 . H422 . 108.9 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 111.1(5) yes
C42 . C43 . H431 . 109.1 no
C44 . C43 . H431 . 109.1 no
C42 . C43 . H432 . 109.0 no
C44 . C43 . H432 . 109.1 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 111.2(5) yes
C43 . C44 . H441 . 109.0 no
C45 . C44 . H441 . 108.9 no
C43 . C44 . H442 . 109.1 no
C45 . C44 . H442 . 109.1 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 111.5(5) yes
C44 . C45 . H451 . 109.0 no
C46 . C45 . H451 . 108.9 no
C44 . C45 . H452 . 109.0 no
C46 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C41 . 112.1(5) yes
C45 . C46 . H461 . 108.8 no
C41 . C46 . H461 . 108.9 no
C45 . C46 . H462 . 108.8 no
C41 . C46 . H462 . 108.7 no
H461 . C46 . H462 . 109.5 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/07/12 at 15:55:29
#
#LIST     12                                                                    
BLOCK SCALE X'S, RH(1,U'S) UNTIL C(46) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/07/12 at 15:55:29
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 3 0 x .
-1 2 3 x .

