# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_1
#===================================================================
#===================================================================
# 5. CHEMICAL DATA
#===================================================================

_chemical_name_systematic        
;
 
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H21 Cl Ir N4, F6 P, C3 H6 O'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C30 H27 Cl F6 Ir N4 O P'
_chemical_formula_weight         832.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===================================================================
# 6. CRYSTAL DATA
#===================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   8.4917(2)
_cell_length_b                   27.4235(7)
_cell_length_c                   13.0479(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.8879(10)
_cell_angle_gamma                90
_cell_volume                     2983.80(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      25.47

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    4.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_T_max  0.7452

_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'

_exptl_special_details           
;
Diffractometer operator             E. Herdtweck
scanspeed                           30 s per frame
dx                                  40
2641 frames measured in 7 data sets
phi-scan with delta_phi         = 0.50
omega-scans with delta_omega    = 0.50
;

#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================

_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16 # 8 for binned mode

_diffrn_standards_decay_%        0
# number of measured reflections (redundant set)
_diffrn_reflns_number            69228
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.47
_reflns_number_total             5502
_reflns_number_gt                5056

# number of observed reflections (> n sig(I))
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'

#===================================================================
# 8. REFINEMENT DATA
#===================================================================

_refine_special_details          
;
 Refinement on F² for ALL reflections except for 0 with very negative F²
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F², conventional R-factors R
 are based on F, with F set to zero for negative F². The observed criterion
 of F² > 2sigma(F²) is used only for calculating  R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+5.0754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0446
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.47
_diffrn_measured_fraction_theta_full 0.993

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.078

#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir Uani 0.73774(1) 0.18266(1) 0.41172(1) 1.000 0.0159(1) . .
Cl1 Cl Uani 0.88734(9) 0.20491(3) 0.58597(6) 1.000 0.0216(2) . .
N1 N Uani 0.7501(3) 0.10872(9) 0.44269(19) 1.000 0.0192(8) . .
N2 N Uani 0.9337(3) 0.19216(9) 0.34313(19) 1.000 0.0189(8) . .
N3 N Uani 0.7137(3) 0.25170(9) 0.37571(19) 1.000 0.0184(7) . .
N4 N Uani 0.5319(3) 0.19750(9) 0.46545(19) 1.000 0.0196(8) . .
C1 C Uani 0.6152(3) 0.15683(11) 0.2752(2) 1.000 0.0189(9) . .
C2 C Uani 0.5536(4) 0.18343(12) 0.1864(2) 1.000 0.0234(9) . .
C3 C Uani 0.4741(4) 0.16051(13) 0.0965(3) 1.000 0.0297(10) . .
C4 C Uani 0.4540(4) 0.11062(13) 0.0940(3) 1.000 0.0339(11) . .
C5 C Uani 0.5129(4) 0.08318(13) 0.1816(3) 1.000 0.0311(11) . .
C6 C Uani 0.5943(4) 0.10583(11) 0.2719(2) 1.000 0.0222(9) . .
C7 C Uani 0.6673(4) 0.07955(11) 0.3665(2) 1.000 0.0213(9) . .
C8 C Uani 0.6577(4) 0.02956(12) 0.3819(3) 1.000 0.0289(10) . .
C9 C Uani 0.7357(4) 0.00826(12) 0.4732(3) 1.000 0.0295(11) . .
C10 C Uani 0.8232(4) 0.03822(12) 0.5490(3) 1.000 0.0310(11) . .
C11 C Uani 0.8258(4) 0.08773(12) 0.5322(2) 1.000 0.0257(10) . .
C12 C Uani 0.7254(5) -0.04577(13) 0.4900(3) 1.000 0.0437(12) . .
C13 C Uani 1.0390(4) 0.15848(12) 0.3247(2) 1.000 0.0225(9) . .
C14 C Uani 1.1630(4) 0.16982(13) 0.2727(3) 1.000 0.0288(10) . .
C15 C Uani 1.1791(4) 0.21683(13) 0.2400(3) 1.000 0.0297(10) . .
C16 C Uani 1.0714(4) 0.25184(13) 0.2579(2) 1.000 0.0257(10) . .
C17 C Uani 0.9486(4) 0.23903(11) 0.3097(2) 1.000 0.0199(9) . .
C18 C Uani 0.8248(3) 0.27331(11) 0.3292(2) 1.000 0.0196(9) . .
C19 C Uani 0.8116(4) 0.32252(12) 0.3056(2) 1.000 0.0261(10) . .
C20 C Uani 0.6813(4) 0.34810(12) 0.3288(3) 1.000 0.0296(10) . .
C21 C Uani 0.5689(4) 0.32527(12) 0.3761(3) 1.000 0.0275(10) . .
C22 C Uani 0.5881(4) 0.27634(11) 0.4003(2) 1.000 0.0213(9) . .
C23 C Uani 0.4855(3) 0.24527(12) 0.4518(2) 1.000 0.0214(9) . .
C24 C Uani 0.3493(4) 0.26205(13) 0.4847(2) 1.000 0.0278(10) . .
C25 C Uani 0.2584(4) 0.22993(14) 0.5302(3) 1.000 0.0311(11) . .
C26 C Uani 0.3046(4) 0.18189(13) 0.5424(2) 1.000 0.0291(10) . .
C27 C Uani 0.4436(4) 0.16684(13) 0.5106(2) 1.000 0.0248(10) . .
O1 O Uani 1.0070(4) 0.04733(11) 0.2773(2) 1.000 0.0593(10) . .
C28 C Uani 0.9647(5) 0.03552(15) 0.1872(3) 1.000 0.0447(14) . .
C29 C Uani 1.0285(9) 0.0594(3) 0.1036(4) 1.000 0.111(3) . .
C30 C Uani 0.8519(6) -0.00548(16) 0.1554(4) 1.000 0.0541(16) . .
P1 P Uani 0.65896(11) 0.07957(3) 0.81263(7) 1.000 0.0304(3) . .
F1 F Uani 0.8407(3) 0.08507(9) 0.8005(2) 1.000 0.0575(9) . .
F2 F Uani 0.6727(3) 0.12738(9) 0.8833(2) 1.000 0.0603(9) . .
F3 F Uani 0.6049(3) 0.11295(10) 0.71287(19) 1.000 0.0592(9) . .
F4 F Uani 0.7085(4) 0.04632(12) 0.9117(2) 1.000 0.0885(14) . .
F5 F Uani 0.4759(3) 0.07444(9) 0.8230(2) 1.000 0.0600(10) . .
F6 F Uani 0.6446(3) 0.03251(9) 0.7408(2) 1.000 0.0564(9) . .
H21 H Uiso 0.56580 0.21790 0.18710 1.000 0.0280 calc R
H31 H Uiso 0.43330 0.17940 0.03630 1.000 0.0350 calc R
H41 H Uiso 0.39980 0.09520 0.03210 1.000 0.0410 calc R
H51 H Uiso 0.49790 0.04880 0.18030 1.000 0.0370 calc R
H81 H Uiso 0.59680 0.00990 0.32900 1.000 0.0350 calc R
H101 H Uiso 0.88080 0.02460 0.61200 1.000 0.0370 calc R
H111 H Uiso 0.88300 0.10790 0.58570 1.000 0.0310 calc R
H121 H Uiso 0.64620 -0.06000 0.43350 1.000 0.0650 calc R
H122 H Uiso 0.69280 -0.05190 0.55700 1.000 0.0650 calc R
H123 H Uiso 0.83050 -0.06070 0.49050 1.000 0.0650 calc R
H131 H Uiso 1.02880 0.12600 0.34770 1.000 0.0270 calc R
H141 H Uiso 1.23590 0.14530 0.26010 1.000 0.0350 calc R
H151 H Uiso 1.26410 0.22510 0.20520 1.000 0.0360 calc R
H161 H Uiso 1.08090 0.28440 0.23510 1.000 0.0310 calc R
H191 H Uiso 0.88980 0.33850 0.27430 1.000 0.0310 calc R
H201 H Uiso 0.66950 0.38180 0.31180 1.000 0.0360 calc R
H211 H Uiso 0.48000 0.34290 0.39180 1.000 0.0330 calc R
H241 H Uiso 0.31900 0.29540 0.47600 1.000 0.0330 calc R
H251 H Uiso 0.16460 0.24090 0.55290 1.000 0.0370 calc R
H261 H Uiso 0.24180 0.15920 0.57230 1.000 0.0350 calc R
H271 H Uiso 0.47690 0.13390 0.52120 1.000 0.0300 calc R
H291 H Uiso 1.11390 0.08200 0.13390 1.000 0.1670 calc R
H292 H Uiso 0.94250 0.07740 0.05860 1.000 0.1670 calc R
H293 H Uiso 1.07200 0.03470 0.06230 1.000 0.1670 calc R
H301 H Uiso 0.81460 -0.01830 0.21680 1.000 0.0810 calc R
H302 H Uiso 0.90680 -0.03140 0.12420 1.000 0.0810 calc R
H303 H Uiso 0.75980 0.00610 0.10430 1.000 0.0810 calc R

#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4626(8) . . yes
Ir1 N1 2.066(2) . . yes
Ir1 N2 2.050(3) . . yes
Ir1 N3 1.952(2) . . yes
Ir1 N4 2.043(3) . . yes
Ir1 C1 2.014(3) . . yes
P1 F3 1.587(3) . . yes
P1 F1 1.588(3) . . yes
P1 F2 1.594(3) . . yes
P1 F6 1.586(3) . . yes
P1 F4 1.573(3) . . yes
P1 F5 1.592(3) . . yes
O1 C28 1.207(5) . . yes
N1 C11 1.351(4) . . yes
N1 C7 1.363(4) . . yes
N2 C17 1.371(4) . . yes
N2 C13 1.339(4) . . yes
N3 C22 1.351(4) . . yes
N3 C18 1.351(4) . . yes
N4 C23 1.370(4) . . yes
N4 C27 1.335(4) . . yes
C1 C6 1.409(4) . . no
C1 C2 1.385(4) . . no
C2 C3 1.388(5) . . no
C3 C4 1.378(5) . . no
C4 C5 1.381(5) . . no
C5 C6 1.394(5) . . no
C6 C7 1.462(4) . . no
C7 C8 1.390(4) . . no
C8 C9 1.379(5) . . no
C9 C10 1.388(5) . . no
C9 C12 1.503(5) . . no
C10 C11 1.376(5) . . no
C13 C14 1.391(5) . . no
C14 C15 1.373(5) . . no
C15 C16 1.376(5) . . no
C16 C17 1.391(5) . . no
C17 C18 1.468(4) . . no
C18 C19 1.384(4) . . no
C19 C20 1.391(5) . . no
C20 C21 1.381(5) . . no
C21 C22 1.381(4) . . no
C22 C23 1.469(4) . . no
C23 C24 1.386(4) . . no
C24 C25 1.377(5) . . no
C25 C26 1.375(5) . . no
C26 C27 1.386(5) . . no
C2 H21 0.9500 . . no
C3 H31 0.9500 . . no
C4 H41 0.9500 . . no
C5 H51 0.9500 . . no
C8 H81 0.9500 . . no
C10 H101 0.9500 . . no
C11 H111 0.9500 . . no
C12 H121 0.9800 . . no
C12 H122 0.9800 . . no
C12 H123 0.9800 . . no
C13 H131 0.9500 . . no
C14 H141 0.9500 . . no
C15 H151 0.9500 . . no
C16 H161 0.9500 . . no
C19 H191 0.9500 . . no
C20 H201 0.9500 . . no
C21 H211 0.9500 . . no
C24 H241 0.9500 . . no
C25 H251 0.9500 . . no
C26 H261 0.9500 . . no
C27 H271 0.9500 . . no
C28 C29 1.461(8) . . no
C28 C30 1.485(6) . . no
C29 H292 0.9800 . . no
C29 H291 0.9800 . . no
C29 H293 0.9800 . . no
C30 H303 0.9800 . . no
C30 H301 0.9800 . . no
C30 H302 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 N1 93.69(7) . . . yes
Cl1 Ir1 N2 92.97(7) . . . yes
Cl1 Ir1 N3 89.67(8) . . . yes
Cl1 Ir1 N4 87.67(7) . . . yes
Cl1 Ir1 C1 173.64(9) . . . yes
N1 Ir1 N2 101.23(10) . . . yes
N1 Ir1 N3 176.31(10) . . . yes
N1 Ir1 N4 98.25(10) . . . yes
N1 Ir1 C1 80.01(11) . . . yes
N2 Ir1 N3 80.11(10) . . . yes
N2 Ir1 N4 160.43(10) . . . yes
N2 Ir1 C1 89.14(10) . . . yes
N3 Ir1 N4 80.33(10) . . . yes
N3 Ir1 C1 96.61(11) . . . yes
N4 Ir1 C1 92.35(10) . . . yes
F5 P1 F6 90.63(14) . . . yes
F2 P1 F4 91.29(15) . . . yes
F1 P1 F2 90.76(14) . . . yes
F1 P1 F3 89.97(14) . . . yes
F1 P1 F4 91.31(16) . . . yes
F1 P1 F5 179.09(15) . . . yes
F1 P1 F6 89.20(14) . . . yes
F2 P1 F3 88.75(14) . . . yes
F4 P1 F6 89.58(15) . . . yes
F2 P1 F5 89.40(14) . . . yes
F2 P1 F6 179.13(14) . . . yes
F3 P1 F4 178.72(17) . . . yes
F3 P1 F5 89.13(14) . . . yes
F3 P1 F6 90.38(14) . . . yes
F4 P1 F5 89.59(16) . . . yes
Ir1 N1 C11 125.8(2) . . . yes
Ir1 N1 C7 115.66(19) . . . yes
C7 N1 C11 118.4(3) . . . yes
Ir1 N2 C13 128.0(2) . . . yes
Ir1 N2 C17 112.9(2) . . . yes
C13 N2 C17 119.0(3) . . . yes
Ir1 N3 C18 118.9(2) . . . yes
Ir1 N3 C22 118.6(2) . . . yes
C18 N3 C22 122.5(3) . . . yes
Ir1 N4 C23 112.93(18) . . . yes
Ir1 N4 C27 127.9(2) . . . yes
C23 N4 C27 119.2(3) . . . yes
Ir1 C1 C2 127.2(2) . . . yes
Ir1 C1 C6 114.65(19) . . . yes
C2 C1 C6 118.1(3) . . . no
C1 C2 C3 121.0(3) . . . no
C2 C3 C4 120.5(3) . . . no
C3 C4 C5 119.8(3) . . . no
C4 C5 C6 120.1(3) . . . no
C1 C6 C5 120.5(3) . . . no
C1 C6 C7 115.6(2) . . . no
C5 C6 C7 123.9(3) . . . no
N1 C7 C8 120.6(3) . . . yes
N1 C7 C6 113.9(3) . . . yes
C6 C7 C8 125.5(3) . . . no
C7 C8 C9 120.7(3) . . . no
C8 C9 C10 118.0(3) . . . no
C8 C9 C12 120.8(3) . . . no
C10 C9 C12 121.2(3) . . . no
C9 C10 C11 119.5(3) . . . no
N1 C11 C10 122.6(3) . . . yes
N2 C13 C14 121.8(3) . . . yes
C13 C14 C15 119.4(3) . . . no
C14 C15 C16 119.6(3) . . . no
C15 C16 C17 119.3(3) . . . no
N2 C17 C16 121.0(3) . . . yes
N2 C17 C18 115.7(3) . . . yes
C16 C17 C18 123.4(3) . . . no
N3 C18 C17 112.4(3) . . . yes
N3 C18 C19 119.6(3) . . . yes
C17 C18 C19 128.1(3) . . . no
C18 C19 C20 118.5(3) . . . no
C19 C20 C21 120.9(3) . . . no
C20 C21 C22 118.8(3) . . . no
N3 C22 C21 119.7(3) . . . yes
N3 C22 C23 112.4(3) . . . yes
C21 C22 C23 127.9(3) . . . no
N4 C23 C22 115.7(2) . . . yes
C22 C23 C24 123.4(3) . . . no
N4 C23 C24 120.9(3) . . . yes
C23 C24 C25 119.3(3) . . . no
C24 C25 C26 119.5(3) . . . no
C25 C26 C27 119.4(3) . . . no
N4 C27 C26 121.7(3) . . . yes
C1 C2 H21 119.00 . . . no
C3 C2 H21 120.00 . . . no
C2 C3 H31 120.00 . . . no
C4 C3 H31 120.00 . . . no
C5 C4 H41 120.00 . . . no
C3 C4 H41 120.00 . . . no
C4 C5 H51 120.00 . . . no
C6 C5 H51 120.00 . . . no
C7 C8 H81 120.00 . . . no
C9 C8 H81 120.00 . . . no
C9 C10 H101 120.00 . . . no
C11 C10 H101 120.00 . . . no
N1 C11 H111 119.00 . . . no
C10 C11 H111 119.00 . . . no
C9 C12 H121 109.00 . . . no
C9 C12 H122 109.00 . . . no
C9 C12 H123 110.00 . . . no
H121 C12 H122 109.00 . . . no
H121 C12 H123 109.00 . . . no
H122 C12 H123 109.00 . . . no
N2 C13 H131 119.00 . . . no
C14 C13 H131 119.00 . . . no
C13 C14 H141 120.00 . . . no
C15 C14 H141 120.00 . . . no
C14 C15 H151 120.00 . . . no
C16 C15 H151 120.00 . . . no
C15 C16 H161 120.00 . . . no
C17 C16 H161 120.00 . . . no
C18 C19 H191 121.00 . . . no
C20 C19 H191 121.00 . . . no
C21 C20 H201 120.00 . . . no
C19 C20 H201 119.00 . . . no
C20 C21 H211 121.00 . . . no
C22 C21 H211 121.00 . . . no
C25 C24 H241 120.00 . . . no
C23 C24 H241 120.00 . . . no
C24 C25 H251 120.00 . . . no
C26 C25 H251 120.00 . . . no
C27 C26 H261 120.00 . . . no
C25 C26 H261 120.00 . . . no
C26 C27 H271 119.00 . . . no
N4 C27 H271 119.00 . . . no
O1 C28 C29 121.5(4) . . . yes
O1 C28 C30 122.2(4) . . . yes
C29 C28 C30 116.2(4) . . . no
C28 C29 H291 109.00 . . . no
C28 C29 H292 109.00 . . . no
C28 C29 H293 109.00 . . . no
H291 C29 H292 110.00 . . . no
H291 C29 H293 109.00 . . . no
H292 C29 H293 110.00 . . . no
C28 C30 H301 110.00 . . . no
C28 C30 H302 109.00 . . . no
C28 C30 H303 110.00 . . . no
H301 C30 H302 109.00 . . . no
H301 C30 H303 109.00 . . . no
H302 C30 H303 109.00 . . . no

# End of Crystallographic Information File

_database_code_depnum_ccdc_archive 'CCDC 982397'
