# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_g140328c
_database_code_depnum_ccdc_archive 'CCDC 1410748'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H58 N2 O4 Zr, C7H8'
_chemical_formula_sum            'C51 H66 N2 O4 Zr'
_chemical_formula_weight         862.28

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.1566(9)
_cell_length_b                   16.0193(6)
_cell_length_c                   16.0089(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.204(5)
_cell_angle_gamma                90.00
_cell_volume                     4610.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7233
_cell_measurement_theta_min      3.6340
_cell_measurement_theta_max      30.0350

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13877
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4712
_reflns_number_gt                4111
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0654P)²+2.8101P] 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_extinction_coef       ?
_refine_ls_number_reflns         4712
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zr1 Zr 0.5000 0.170566(17) 0.2500 0.02767(12) Uani 1 2 d S . .
O1 O 0.41918(8) 0.08469(10) 0.21370(10) 0.0359(4) Uani 1 1 d . . .
O2 O 0.57095(9) 0.25743(10) 0.23917(10) 0.0382(4) Uani 1 1 d . . .
N1 N 0.47181(10) 0.16737(10) 0.09059(12) 0.0280(4) Uani 1 1 d . . .
C1 C 0.40307(12) 0.21722(14) 0.04719(14) 0.0324(5) Uani 1 1 d . . .
H1A H 0.4123 0.2738 0.0699 0.039 Uiso 1 1 calc R . .
H1B H 0.3639 0.1945 0.0658 0.039 Uiso 1 1 calc R . .
C2 C 0.37412(14) 0.22160(17) -0.05386(15) 0.0436(6) Uani 1 1 d . . .
H2A H 0.4099 0.2509 -0.0738 0.052 Uiso 1 1 calc R . .
H2B H 0.3686 0.1655 -0.0781 0.052 Uiso 1 1 calc R . .
C3 C 0.29989(16) 0.2663(2) -0.08828(18) 0.0554(7) Uani 1 1 d . . .
H3A H 0.2644 0.2355 -0.0693 0.066 Uiso 1 1 calc R . .
H3B H 0.3056 0.3211 -0.0610 0.066 Uiso 1 1 calc R . .
C4 C 0.26830(18) 0.2766(3) -0.1875(2) 0.0744(10) Uani 1 1 d . . .
H4A H 0.2992 0.3141 -0.2063 0.112 Uiso 1 1 calc R . .
H4B H 0.2189 0.2991 -0.2042 0.112 Uiso 1 1 calc R . .
H4C H 0.2666 0.2233 -0.2156 0.112 Uiso 1 1 calc R . .
C5 C 0.37961(12) 0.03463(13) 0.14738(14) 0.0317(5) Uani 1 1 d . . .
C6 C 0.32419(13) -0.01609(15) 0.15790(15) 0.0376(5) Uani 1 1 d . . .
C7 C 0.28688(14) -0.07040(16) 0.08877(17) 0.0443(6) Uani 1 1 d . . .
H7 H 0.2505 -0.1053 0.0958 0.053 Uiso 1 1 calc R . .
C8 C 0.30171(14) -0.07449(16) 0.01044(17) 0.0446(6) Uani 1 1 d . . .
C9 C 0.35628(13) -0.02164(14) 0.00131(15) 0.0386(5) Uani 1 1 d . . .
H9 H 0.3662 -0.0222 -0.0516 0.046 Uiso 1 1 calc R . .
C10 C 0.39622(12) 0.03180(13) 0.06896(14) 0.0319(5) Uani 1 1 d . . .
C11 C 0.46255(12) 0.07761(13) 0.06191(14) 0.0325(5) Uani 1 1 d . . .
H11A H 0.5070 0.0476 0.0971 0.039 Uiso 1 1 calc R . .
H11B H 0.4600 0.0751 0.0004 0.039 Uiso 1 1 calc R . .
C12 C 0.30952(16) -0.01484(18) 0.24439(18) 0.0520(7) Uani 1 1 d . . .
H12A H 0.3530 -0.0337 0.2916 0.078 Uiso 1 1 calc R . .
H12B H 0.2685 -0.0510 0.2400 0.078 Uiso 1 1 calc R . .
H12C H 0.2977 0.0410 0.2567 0.078 Uiso 1 1 calc R . .
C13 C 0.26165(18) -0.1357(2) -0.0622(2) 0.0654(8) Uani 1 1 d . . .
H13A H 0.2902 -0.1862 -0.0546 0.098 Uiso 1 1 calc R . .
H13B H 0.2557 -0.1117 -0.1192 0.098 Uiso 1 1 calc R . .
H13C H 0.2136 -0.1481 -0.0589 0.098 Uiso 1 1 calc R . .
C14 C 0.57639(12) 0.31316(14) 0.17875(14) 0.0319(5) Uani 1 1 d . . .
C15 C 0.60192(13) 0.39410(15) 0.20535(15) 0.0378(5) Uani 1 1 d . . .
C16 C 0.60675(14) 0.44921(15) 0.14026(17) 0.0423(5) Uani 1 1 d . . .
H16 H 0.6235 0.5033 0.1570 0.051 Uiso 1 1 calc R . .
C17 C 0.58764(13) 0.42671(15) 0.05181(16) 0.0408(5) Uani 1 1 d . . .
C18 C 0.56260(13) 0.34649(16) 0.02740(16) 0.0386(5) Uani 1 1 d . . .
H18 H 0.5493 0.3305 -0.0319 0.046 Uiso 1 1 calc R . .
C19 C 0.55687(12) 0.28889(14) 0.09022(14) 0.0322(5) Uani 1 1 d . . .
C20 C 0.53654(12) 0.19924(14) 0.06698(15) 0.0330(5) Uani 1 1 d . . .
H20A H 0.5796 0.1649 0.0971 0.040 Uiso 1 1 calc R . .
H20B H 0.5251 0.1922 0.0035 0.040 Uiso 1 1 calc R . .
C21 C 0.62398(17) 0.41732(17) 0.30147(18) 0.0536(7) Uani 1 1 d . . .
H21A H 0.6442 0.4728 0.3100 0.080 Uiso 1 1 calc R . .
H21B H 0.6608 0.3788 0.3367 0.080 Uiso 1 1 calc R . .
H21C H 0.5811 0.4153 0.3195 0.080 Uiso 1 1 calc R . .
C22 C 0.59441(17) 0.48920(18) -0.01630(19) 0.0563(7) Uani 1 1 d . . .
H22A H 0.6436 0.4864 -0.0192 0.084 Uiso 1 1 calc R . .
H22B H 0.5854 0.5444 0.0009 0.084 Uiso 1 1 calc R . .
H22C H 0.5585 0.4762 -0.0736 0.084 Uiso 1 1 calc R . .
C45 C 0.0001(3) 0.28553(15) 0.2331(3) 0.0692(17) Uiso 0.50 1 d PG A -1
C46 C 0.0674(3) 0.2428(3) 0.2593(4) 0.0614(17) Uiso 0.50 1 d PG A -1
H46 H 0.1119 0.2723 0.2752 0.074 Uiso 0.50 1 calc PR A -1
C47 C 0.0682(3) 0.1561(3) 0.2618(4) 0.0629(18) Uiso 0.50 1 d PG A -1
H47 H 0.1132 0.1275 0.2793 0.076 Uiso 0.50 1 calc PR A -1
C48 C 0.0016(4) 0.11205(15) 0.2381(5) 0.0783(19) Uiso 0.50 1 d PG A -1
H48 H 0.0021 0.0540 0.2397 0.094 Uiso 0.50 1 calc PR A -1
C49 C -0.0657(3) 0.1548(3) 0.2119(5) 0.099(3) Uiso 0.50 1 d PG A -1
H49 H -0.1102 0.1253 0.1960 0.119 Uiso 0.50 1 calc PR A -1
C50 C -0.0664(3) 0.2415(3) 0.2094(4) 0.0608(17) Uiso 0.50 1 d PG A -1
H50 H -0.1114 0.2701 0.1919 0.073 Uiso 0.50 1 calc PR A -1
C51 C 0.0000(6) 0.3736(5) 0.2199(6) 0.105(3) Uiso 0.50 1 d P A -1
H51A H 0.0503 0.3934 0.2377 0.157 Uiso 0.50 1 calc PR A -1
H51B H -0.0251 0.4006 0.2550 0.157 Uiso 0.50 1 calc PR A -1
H51C H -0.0252 0.3861 0.1581 0.157 Uiso 0.50 1 calc PR A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Zr1 O2 1.9941(15) . ?
Zr1 O2 1.9941(15) 2_655 ?
Zr1 O1 2.0014(15) . ?
Zr1 O1 2.0014(15) 2_655 ?
Zr1 N1 2.4197(17) . ?
Zr1 N1 2.4197(17) 2_655 ?
O1 C5 1.338(3) . ?
O2 C14 1.347(3) . ?
N1 C1 1.491(3) . ?
N1 C11 1.501(3) . ?
N1 C20 1.505(3) . ?
C1 C2 1.520(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.515(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.501(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.393(3) . ?
C5 C10 1.398(3) . ?
C6 C7 1.395(3) . ?
C6 C12 1.505(3) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(3) . ?
C8 C13 1.512(4) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.505(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.390(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.393(3) . ?
C15 C21 1.495(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.501(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C45 C51 1.427(8) . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47 0.9300 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

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
O2 Zr1 O2 91.50(10) . 2_655 ?
O2 Zr1 O1 159.47(6) . . ?
O2 Zr1 O1 91.30(7) 2_655 . ?
O2 Zr1 O1 91.30(7) . 2_655 ?
O2 Zr1 O1 159.47(6) 2_655 2_655 ?
O1 Zr1 O1 93.17(9) . 2_655 ?
O2 Zr1 N1 80.42(6) . . ?
O2 Zr1 N1 101.30(6) 2_655 . ?
O1 Zr1 N1 79.09(6) . . ?
O1 Zr1 N1 99.22(6) 2_655 . ?
O2 Zr1 N1 101.30(6) . 2_655 ?
O2 Zr1 N1 80.42(6) 2_655 2_655 ?
O1 Zr1 N1 99.22(6) . 2_655 ?
O1 Zr1 N1 79.09(6) 2_655 2_655 ?
N1 Zr1 N1 177.58(8) . 2_655 ?
C5 O1 Zr1 144.30(13) . . ?
C14 O2 Zr1 138.53(14) . . ?
C1 N1 C11 112.24(17) . . ?
C1 N1 C20 111.91(16) . . ?
C11 N1 C20 105.59(16) . . ?
C1 N1 Zr1 108.64(12) . . ?
C11 N1 Zr1 107.61(12) . . ?
C20 N1 Zr1 110.77(13) . . ?
N1 C1 C2 117.36(18) . . ?
N1 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C3 C2 C1 111.1(2) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 114.9(3) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C6 120.04(19) . . ?
O1 C5 C10 119.32(19) . . ?
C6 C5 C10 120.6(2) . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 C12 122.1(2) . . ?
C5 C6 C12 119.7(2) . . ?
C8 C7 C6 122.7(2) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 117.7(2) . . ?
C7 C8 C13 121.4(2) . . ?
C9 C8 C13 120.9(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 119.1(2) . . ?
C9 C10 C11 119.70(19) . . ?
C5 C10 C11 120.75(19) . . ?
N1 C11 C10 117.25(17) . . ?
N1 C11 H11A 108.0 . . ?
C10 C11 H11A 108.0 . . ?
N1 C11 H11B 108.0 . . ?
C10 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C19 119.11(19) . . ?
O2 C14 C15 120.1(2) . . ?
C19 C14 C15 120.8(2) . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C21 123.0(2) . . ?
C14 C15 C21 119.2(2) . . ?
C17 C16 C15 122.6(2) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C16 118.4(2) . . ?
C18 C17 C22 121.2(2) . . ?
C16 C17 C22 120.4(2) . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.3(2) . . ?
C14 C19 C20 118.40(19) . . ?
C18 C19 C20 122.1(2) . . ?
C19 C20 N1 115.35(17) . . ?
C19 C20 H20A 108.4 . . ?
N1 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
N1 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 C51 119.0(6) . . ?
C50 C45 C51 120.5(6) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.060
