# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1526584'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H87 N2 O4 Sc'
_chemical_formula_weight         1233.52

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   13.546
_cell_length_b                   24.517
_cell_length_c                   27.817
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9237.9
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    39955
_cell_measurement_theta_min      3.0017
_cell_measurement_theta_max      27.5049

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_process_details   ?

_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44528
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             20922
_reflns_number_gt                17160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0838P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         20922
_refine_ls_number_parameters     832
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_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
Sc1 Sc 0.40537(3) -0.016301(16) 0.669284(14) 0.02018(9) Uani 1 1 d . . .
O1 O 0.31684(11) 0.00942(6) 0.72387(6) 0.0239(3) Uani 1 1 d . . .
O2 O 0.52130(12) 0.02756(7) 0.68485(6) 0.0251(3) Uani 1 1 d D . .
O3 O 0.31529(12) 0.01568(7) 0.61905(5) 0.0250(3) Uani 1 1 d . . .
O4 O 0.43062(12) -0.09208(6) 0.69099(6) 0.0250(3) Uani 1 1 d . . .
N1 N 0.43378(14) 0.10354(8) 0.74371(7) 0.0260(4) Uani 1 1 d . . .
N2 N 0.46594(14) -0.06213(8) 0.60103(7) 0.0232(4) Uani 1 1 d . . .
C1 C 0.23936(16) 0.03961(9) 0.73629(8) 0.0222(4) Uani 1 1 d . . .
C2 C 0.25079(17) 0.09693(9) 0.73676(8) 0.0249(5) Uani 1 1 d . . .
C3 C 0.17591(17) 0.13128(10) 0.75096(9) 0.0273(5) Uani 1 1 d . . .
H3 H 0.1868 0.1691 0.7514 0.033 Uiso 1 1 calc R . .
C4 C 0.08389(18) 0.11063(9) 0.76470(9) 0.0272(5) Uani 1 1 d . . .
C5 C 0.07134(17) 0.05449(9) 0.76195(9) 0.0272(5) Uani 1 1 d . . .
H5 H 0.0088 0.0403 0.7695 0.033 Uiso 1 1 calc R . .
C6 C 0.14565(16) 0.01759(9) 0.74867(8) 0.0231(4) Uani 1 1 d . . .
C7 C 0.12425(17) -0.04401(9) 0.74430(9) 0.0264(5) Uani 1 1 d . . .
C8 C 0.1371(2) -0.06140(11) 0.69123(10) 0.0383(6) Uani 1 1 d . . .
H8A H 0.2050 -0.0556 0.6815 0.057 Uiso 1 1 calc R . .
H8B H 0.0936 -0.0398 0.6711 0.057 Uiso 1 1 calc R . .
H8C H 0.1206 -0.0997 0.6879 0.057 Uiso 1 1 calc R . .
C9 C 0.19760(19) -0.07752(10) 0.77500(10) 0.0342(6) Uani 1 1 d . . .
H9A H 0.1791 -0.1157 0.7741 0.051 Uiso 1 1 calc R . .
H9B H 0.1960 -0.0646 0.8079 0.051 Uiso 1 1 calc R . .
H9C H 0.2637 -0.0733 0.7622 0.051 Uiso 1 1 calc R . .
C10 C 0.01833(19) -0.05715(9) 0.76123(10) 0.0307(5) Uani 1 1 d . . .
C11 C -0.0053(2) -0.05597(12) 0.80979(11) 0.0433(7) Uani 1 1 d . . .
H11 H 0.0443 -0.0474 0.8322 0.052 Uiso 1 1 calc R . .
C12 C -0.1001(3) -0.06710(14) 0.82618(13) 0.0554(9) Uani 1 1 d . . .
H12 H -0.1135 -0.0655 0.8593 0.067 Uiso 1 1 calc R . .
C13 C -0.1735(2) -0.08025(13) 0.79505(16) 0.0573(9) Uani 1 1 d . . .
H13 H -0.2375 -0.0877 0.8063 0.069 Uiso 1 1 calc R . .
C14 C -0.1517(2) -0.08252(13) 0.74569(16) 0.0551(9) Uani 1 1 d . . .
H14 H -0.2012 -0.0921 0.7236 0.066 Uiso 1 1 calc R . .
C15 C -0.0573(2) -0.07068(12) 0.72946(12) 0.0412(6) Uani 1 1 d . . .
H15 H -0.0441 -0.0718 0.6963 0.049 Uiso 1 1 calc R . .
C16 C 0.00420(18) 0.15113(10) 0.78183(10) 0.0317(5) Uani 1 1 d . . .
C17 C 0.0345(2) 0.17178(12) 0.83220(11) 0.0419(6) Uani 1 1 d . . .
H17A H 0.0987 0.1892 0.8303 0.063 Uiso 1 1 calc R . .
H17B H 0.0378 0.1412 0.8543 0.063 Uiso 1 1 calc R . .
H17C H -0.0139 0.1979 0.8436 0.063 Uiso 1 1 calc R . .
C18 C -0.0970(2) 0.12341(12) 0.78715(13) 0.0448(7) Uani 1 1 d . . .
H18A H -0.1463 0.1506 0.7953 0.067 Uiso 1 1 calc R . .
H18B H -0.0937 0.0962 0.8124 0.067 Uiso 1 1 calc R . .
H18C H -0.1148 0.1060 0.7571 0.067 Uiso 1 1 calc R . .
C19 C -0.00552(18) 0.19709(10) 0.74513(11) 0.0339(6) Uani 1 1 d . . .
C20 C 0.0141(2) 0.25145(11) 0.75517(14) 0.0453(7) Uani 1 1 d . . .
H20 H 0.0330 0.2618 0.7864 0.054 Uiso 1 1 calc R . .
C21 C 0.0061(3) 0.29117(13) 0.71907(17) 0.0645(11) Uani 1 1 d . . .
H21 H 0.0200 0.3277 0.7266 0.077 Uiso 1 1 calc R . .
C22 C -0.0212(3) 0.27829(15) 0.67371(17) 0.0681(11) Uani 1 1 d . . .
H22 H -0.0264 0.3054 0.6500 0.082 Uiso 1 1 calc R . .
C23 C -0.0411(3) 0.22456(16) 0.66310(15) 0.0655(10) Uani 1 1 d . . .
H23 H -0.0603 0.2148 0.6318 0.079 Uiso 1 1 calc R . .
C24 C -0.0331(3) 0.18451(13) 0.69837(13) 0.0505(8) Uani 1 1 d . . .
H24 H -0.0467 0.1480 0.6903 0.061 Uiso 1 1 calc R . .
C25 C 0.34347(17) 0.12077(9) 0.71602(9) 0.0271(5) Uani 1 1 d . . .
H25A H 0.3386 0.1606 0.7164 0.032 Uiso 1 1 calc R . .
H25B H 0.3502 0.1091 0.6825 0.032 Uiso 1 1 calc R . .
C26 C 0.4420(2) 0.13196(12) 0.79197(10) 0.0380(6) Uani 1 1 d . . .
H26A H 0.4748 0.1085 0.8156 0.046 Uiso 1 1 calc R . .
H26B H 0.3767 0.1421 0.8042 0.046 Uiso 1 1 calc R . .
C27 C 0.5037(2) 0.18219(14) 0.78135(13) 0.0500(8) Uani 1 1 d . . .
H27A H 0.4616 0.2124 0.7707 0.060 Uiso 1 1 calc R . .
H27B H 0.5400 0.1937 0.8101 0.060 Uiso 1 1 calc R . .
C28 C 0.5742(2) 0.16586(12) 0.74212(14) 0.0494(8) Uani 1 1 d . . .
H28A H 0.6384 0.1560 0.7558 0.059 Uiso 1 1 calc R . .
H28B H 0.5839 0.1961 0.7196 0.059 Uiso 1 1 calc R . .
C29 C 0.52817(18) 0.11616(10) 0.71577(10) 0.0307(5) Uani 1 1 d . . .
H29 H 0.5086 0.1284 0.6832 0.037 Uiso 1 1 calc R . .
C30 C 0.58549(17) 0.06113(9) 0.71020(8) 0.0252(5) Uani 1 1 d D . .
C31 C 0.60835(17) 0.03721(11) 0.76037(9) 0.0291(5) Uani 1 1 d . . .
C32 C 0.6774(2) 0.06150(15) 0.79083(10) 0.0453(7) Uani 1 1 d . . .
H32 H 0.7152 0.0910 0.7796 0.054 Uiso 1 1 calc R . .
C33 C 0.6912(2) 0.04280(18) 0.83757(11) 0.0570(10) Uani 1 1 d . . .
H33 H 0.7384 0.0596 0.8574 0.068 Uiso 1 1 calc R . .
C34 C 0.6359(2) -0.00033(17) 0.85517(11) 0.0560(9) Uani 1 1 d . . .
H34 H 0.6438 -0.0121 0.8871 0.067 Uiso 1 1 calc R . .
C35 C 0.5686(2) -0.02604(13) 0.82513(10) 0.0421(6) Uani 1 1 d . . .
H35 H 0.5320 -0.0560 0.8364 0.050 Uiso 1 1 calc R . .
C36 C 0.55517(19) -0.00732(11) 0.77770(9) 0.0324(5) Uani 1 1 d . . .
H36 H 0.5098 -0.0251 0.7575 0.039 Uiso 1 1 calc R . .
C37 C 0.67910(17) 0.07039(10) 0.67966(9) 0.0269(5) Uani 1 1 d . . .
C38 C 0.76482(18) 0.04135(12) 0.68785(10) 0.0328(5) Uani 1 1 d . . .
H38 H 0.7688 0.0176 0.7143 0.039 Uiso 1 1 calc R . .
C39 C 0.84590(19) 0.04704(12) 0.65699(10) 0.0369(6) Uani 1 1 d . . .
H39 H 0.9039 0.0271 0.6630 0.044 Uiso 1 1 calc R . .
C40 C 0.8414(2) 0.08141(12) 0.61814(10) 0.0379(6) Uani 1 1 d . . .
H40 H 0.8962 0.0852 0.5977 0.045 Uiso 1 1 calc R . .
C41 C 0.7568(2) 0.11013(13) 0.60936(12) 0.0472(7) Uani 1 1 d . . .
H41 H 0.7529 0.1334 0.5826 0.057 Uiso 1 1 calc R . .
C42 C 0.6766(2) 0.10489(13) 0.64014(11) 0.0442(7) Uani 1 1 d . . .
H42 H 0.6192 0.1253 0.6340 0.053 Uiso 1 1 calc R . .
C43 C 0.28834(16) 0.00839(9) 0.57331(8) 0.0234(4) Uani 1 1 d . . .
C44 C 0.32180(18) -0.03898(10) 0.54879(8) 0.0256(5) Uani 1 1 d . . .
C45 C 0.30057(18) -0.04646(10) 0.50017(9) 0.0271(5) Uani 1 1 d . . .
H45 H 0.3249 -0.0776 0.4844 0.033 Uiso 1 1 calc R . .
C46 C 0.24437(18) -0.00912(10) 0.47444(8) 0.0281(5) Uani 1 1 d . . .
C47 C 0.20928(18) 0.03658(10) 0.49928(9) 0.0276(5) Uani 1 1 d . . .
H47 H 0.1719 0.0625 0.4823 0.033 Uiso 1 1 calc R . .
C48 C 0.22729(18) 0.04568(9) 0.54849(8) 0.0255(5) Uani 1 1 d . . .
C49 C 0.18171(19) 0.09478(10) 0.57462(9) 0.0300(5) Uani 1 1 d . . .
C50 C 0.1240(2) 0.07390(12) 0.61938(10) 0.0356(6) Uani 1 1 d . . .
H50A H 0.1697 0.0569 0.6417 0.053 Uiso 1 1 calc R . .
H50B H 0.0750 0.0474 0.6093 0.053 Uiso 1 1 calc R . .
H50C H 0.0915 0.1044 0.6350 0.053 Uiso 1 1 calc R . .
C51 C 0.1069(2) 0.12501(12) 0.54232(11) 0.0432(7) Uani 1 1 d . . .
H51A H 0.0749 0.1536 0.5607 0.065 Uiso 1 1 calc R . .
H51B H 0.0577 0.0994 0.5308 0.065 Uiso 1 1 calc R . .
H51C H 0.1413 0.1410 0.5152 0.065 Uiso 1 1 calc R . .
C52 C 0.2607(2) 0.13634(10) 0.58972(10) 0.0356(6) Uani 1 1 d . . .
C53 C 0.2329(3) 0.18256(12) 0.61623(11) 0.0473(8) Uani 1 1 d . . .
H53 H 0.1671 0.1861 0.6265 0.057 Uiso 1 1 calc R . .
C54 C 0.2995(4) 0.22282(14) 0.62753(13) 0.0642(11) Uani 1 1 d . . .
H54 H 0.2782 0.2537 0.6447 0.077 Uiso 1 1 calc R . .
C55 C 0.3964(4) 0.21859(14) 0.61418(13) 0.0641(11) Uani 1 1 d . . .
H55 H 0.4422 0.2456 0.6230 0.077 Uiso 1 1 calc R . .
C56 C 0.4259(3) 0.17343(13) 0.58727(12) 0.0540(9) Uani 1 1 d . . .
H56 H 0.4918 0.1706 0.5770 0.065 Uiso 1 1 calc R . .
C57 C 0.3589(2) 0.13243(12) 0.57540(11) 0.0412(7) Uani 1 1 d . . .
H57 H 0.3801 0.1020 0.5576 0.049 Uiso 1 1 calc R . .
C58 C 0.22838(19) -0.01893(11) 0.42008(8) 0.0293(5) Uani 1 1 d . . .
C59 C 0.1635(3) 0.02514(12) 0.39677(10) 0.0448(7) Uani 1 1 d . . .
H59A H 0.1496 0.0151 0.3637 0.067 Uiso 1 1 calc R . .
H59B H 0.1980 0.0598 0.3974 0.067 Uiso 1 1 calc R . .
H59C H 0.1021 0.0283 0.4144 0.067 Uiso 1 1 calc R . .
C60 C 0.3282(2) -0.01641(13) 0.39494(10) 0.0422(6) Uani 1 1 d . . .
H60A H 0.3195 -0.0232 0.3609 0.063 Uiso 1 1 calc R . .
H60B H 0.3717 -0.0439 0.4084 0.063 Uiso 1 1 calc R . .
H60C H 0.3570 0.0194 0.3995 0.063 Uiso 1 1 calc R . .
C61 C 0.1789(2) -0.07493(11) 0.41482(9) 0.0322(5) Uani 1 1 d . . .
C62 C 0.2298(2) -0.12054(12) 0.39934(11) 0.0426(7) Uani 1 1 d . . .
H62 H 0.2964 -0.1173 0.3902 0.051 Uiso 1 1 calc R . .
C63 C 0.1843(3) -0.17079(13) 0.39718(13) 0.0570(9) Uani 1 1 d . . .
H63 H 0.2211 -0.2016 0.3880 0.068 Uiso 1 1 calc R . .
C64 C 0.0878(4) -0.17652(15) 0.40796(14) 0.0696(12) Uani 1 1 d . . .
H64 H 0.0567 -0.2106 0.4048 0.083 Uiso 1 1 calc R . .
C65 C 0.0350(3) -0.13174(18) 0.42373(15) 0.0688(11) Uani 1 1 d . . .
H65 H -0.0315 -0.1357 0.4326 0.083 Uiso 1 1 calc R . .
C66 C 0.0800(2) -0.08066(15) 0.42652(12) 0.0499(8) Uani 1 1 d . . .
H66 H 0.0432 -0.0501 0.4363 0.060 Uiso 1 1 calc R . .
C67 C 0.37648(18) -0.08255(9) 0.57605(8) 0.0254(5) Uani 1 1 d . . .
H67A H 0.3319 -0.0987 0.5999 0.030 Uiso 1 1 calc R . .
H67B H 0.3959 -0.1114 0.5536 0.030 Uiso 1 1 calc R . .
C68 C 0.53184(18) -0.03083(10) 0.56831(9) 0.0302(5) Uani 1 1 d . . .
H68A H 0.5125 0.0077 0.5673 0.036 Uiso 1 1 calc R . .
H68B H 0.5291 -0.0457 0.5356 0.036 Uiso 1 1 calc R . .
C69 C 0.63537(19) -0.03707(11) 0.58938(9) 0.0314(5) Uani 1 1 d . . .
H69A H 0.6595 -0.0020 0.6017 0.038 Uiso 1 1 calc R . .
H69B H 0.6815 -0.0503 0.5649 0.038 Uiso 1 1 calc R . .
C70 C 0.62545(17) -0.07881(10) 0.63054(9) 0.0271(5) Uani 1 1 d . . .
H70A H 0.6807 -0.1046 0.6304 0.033 Uiso 1 1 calc R . .
H70B H 0.6232 -0.0605 0.6618 0.033 Uiso 1 1 calc R . .
C71 C 0.52825(17) -0.10780(9) 0.61997(8) 0.0236(4) Uani 1 1 d . . .
H71 H 0.5381 -0.1357 0.5947 0.028 Uiso 1 1 calc R . .
C72 C 0.47708(17) -0.13383(9) 0.66486(8) 0.0234(4) Uani 1 1 d . . .
C73 C 0.55647(19) -0.16214(9) 0.69583(9) 0.0270(5) Uani 1 1 d . . .
C74 C 0.5594(2) -0.15408(10) 0.74517(9) 0.0314(5) Uani 1 1 d . . .
H74 H 0.5118 -0.1316 0.7597 0.038 Uiso 1 1 calc R . .
C75 C 0.6315(2) -0.17866(12) 0.77361(11) 0.0417(7) Uani 1 1 d . . .
H75 H 0.6311 -0.1734 0.8071 0.050 Uiso 1 1 calc R . .
C76 C 0.7038(2) -0.21083(11) 0.75260(11) 0.0405(6) Uani 1 1 d . . .
H76 H 0.7545 -0.2260 0.7714 0.049 Uiso 1 1 calc R . .
C77 C 0.7004(2) -0.22032(11) 0.70335(11) 0.0372(6) Uani 1 1 d . . .
H77 H 0.7479 -0.2431 0.6890 0.045 Uiso 1 1 calc R . .
C78 C 0.62757(19) -0.19648(10) 0.67525(10) 0.0321(5) Uani 1 1 d . . .
H78 H 0.6259 -0.2034 0.6420 0.038 Uiso 1 1 calc R . .
C79 C 0.40090(19) -0.17897(9) 0.65281(9) 0.0274(5) Uani 1 1 d . . .
C80 C 0.4084(2) -0.21360(10) 0.61297(9) 0.0320(5) Uani 1 1 d . . .
H80 H 0.4602 -0.2087 0.5909 0.038 Uiso 1 1 calc R . .
C81 C 0.3398(2) -0.25536(11) 0.60569(11) 0.0393(6) Uani 1 1 d . . .
H81 H 0.3452 -0.2780 0.5786 0.047 Uiso 1 1 calc R . .
C82 C 0.2645(2) -0.26344(12) 0.63804(13) 0.0465(7) Uani 1 1 d . . .
H82 H 0.2192 -0.2920 0.6334 0.056 Uiso 1 1 calc R . .
C83 C 0.2559(2) -0.22973(12) 0.67706(12) 0.0453(7) Uani 1 1 d . . .
H83 H 0.2040 -0.2351 0.6990 0.054 Uiso 1 1 calc R . .
C84 C 0.3232(2) -0.18750(11) 0.68459(11) 0.0366(6) Uani 1 1 d . . .
H84 H 0.3160 -0.1646 0.7115 0.044 Uiso 1 1 calc R . .
H2A H 0.496(6) 0.007(4) 0.654(2) 0.30(5) Uiso 1 1 d D . .


_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
Sc1 O2 1.9518(17) . ?
Sc1 O4 1.9833(16) . ?
Sc1 O3 2.0141(16) . ?
Sc1 O1 2.0350(16) . ?
Sc1 N2 2.3539(19) . ?
Sc1 H2A 1.43(8) . ?
O1 C1 1.330(3) . ?
O2 C30 1.390(3) . ?
O2 H2A 1.055(18) . ?
O3 C43 1.336(3) . ?
O4 C72 1.404(3) . ?
N1 C25 1.506(3) . ?
N1 C26 1.517(3) . ?
N1 C29 1.528(3) . ?
N2 C67 1.484(3) . ?
N2 C68 1.488(3) . ?
N2 C71 1.498(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.376(3) . ?
C2 C25 1.500(3) . ?
C3 C4 1.399(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(3) . ?
C4 C16 1.542(3) . ?
C5 C6 1.403(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.543(3) . ?
C7 C10 1.544(3) . ?
C7 C8 1.546(4) . ?
C7 C9 1.546(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C11 1.388(4) . ?
C10 C15 1.393(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.357(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.406(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C19 1.526(4) . ?
C16 C18 1.537(4) . ?
C16 C17 1.545(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.387(4) . ?
C19 C24 1.388(4) . ?
C20 C21 1.403(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.352(6) . ?
C21 H21 0.9400 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.518(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.504(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.553(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.564(3) . ?
C29 H29 0.9900 . ?
C30 C37 1.543(3) . ?
C30 C31 1.545(3) . ?
C31 C36 1.394(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.409(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C38 1.381(3) . ?
C37 C42 1.387(4) . ?
C38 C39 1.401(4) . ?
C38 H38 0.9400 . ?
C39 C40 1.372(4) . ?
C39 H39 0.9400 . ?
C40 C41 1.367(4) . ?
C40 H40 0.9400 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C43 C48 1.413(3) . ?
C43 C44 1.421(3) . ?
C44 C45 1.395(3) . ?
C44 C67 1.505(3) . ?
C45 C46 1.389(3) . ?
C45 H45 0.9400 . ?
C46 C47 1.400(3) . ?
C46 C58 1.546(3) . ?
C47 C48 1.408(3) . ?
C47 H47 0.9400 . ?
C48 C49 1.536(3) . ?
C49 C52 1.536(4) . ?
C49 C51 1.543(4) . ?
C49 C50 1.557(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C57 1.392(4) . ?
C52 C53 1.403(4) . ?
C53 C54 1.373(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.368(6) . ?
C54 H54 0.9400 . ?
C55 C56 1.395(5) . ?
C55 H55 0.9400 . ?
C56 C57 1.394(4) . ?
C56 H56 0.9400 . ?
C57 H57 0.9400 . ?
C58 C60 1.524(4) . ?
C58 C61 1.535(4) . ?
C58 C59 1.536(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 C62 1.383(4) . ?
C61 C66 1.386(4) . ?
C62 C63 1.379(4) . ?
C62 H62 0.9400 . ?
C63 C64 1.348(6) . ?
C63 H63 0.9400 . ?
C64 C65 1.382(6) . ?
C64 H64 0.9400 . ?
C65 C66 1.395(5) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 C69 1.528(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C69 C70 1.542(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 C71 1.525(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 C72 1.564(3) . ?
C71 H71 0.9900 . ?
C72 C73 1.543(3) . ?
C72 C79 1.550(3) . ?
C73 C74 1.387(3) . ?
C73 C78 1.402(3) . ?
C74 C75 1.394(4) . ?
C74 H74 0.9400 . ?
C75 C76 1.387(4) . ?
C75 H75 0.9400 . ?
C76 C77 1.390(4) . ?
C76 H76 0.9400 . ?
C77 C78 1.388(4) . ?
C77 H77 0.9400 . ?
C78 H78 0.9400 . ?
C79 C84 1.390(4) . ?
C79 C80 1.400(3) . ?
C80 C81 1.397(4) . ?
C80 H80 0.9400 . ?
C81 C82 1.375(4) . ?
C81 H81 0.9400 . ?
C82 C83 1.369(4) . ?
C82 H82 0.9400 . ?
C83 C84 1.396(4) . ?
C83 H83 0.9400 . ?
C84 H84 0.9400 . ?

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 Sc1 O4 108.05(7) . . ?
O2 Sc1 O3 115.27(7) . . ?
O4 Sc1 O3 132.87(7) . . ?
O2 Sc1 O1 97.92(7) . . ?
O4 Sc1 O1 99.48(7) . . ?
O3 Sc1 O1 92.29(6) . . ?
O2 Sc1 N2 99.29(7) . . ?
O4 Sc1 N2 74.83(7) . . ?
O3 Sc1 N2 80.64(7) . . ?
O1 Sc1 N2 162.78(7) . . ?
O2 Sc1 H2A 31.8(12) . . ?
O4 Sc1 H2A 109(5) . . ?
O3 Sc1 H2A 99(4) . . ?
O1 Sc1 H2A 128(2) . . ?
N2 Sc1 H2A 69(2) . . ?
C1 O1 Sc1 146.24(15) . . ?
C30 O2 Sc1 160.46(15) . . ?
C30 O2 H2A 154(4) . . ?
Sc1 O2 H2A 46(4) . . ?
C43 O3 Sc1 140.75(15) . . ?
C72 O4 Sc1 127.05(14) . . ?
C25 N1 C26 112.56(19) . . ?
C25 N1 C29 111.27(19) . . ?
C26 N1 C29 107.19(19) . . ?
C67 N2 C68 112.18(19) . . ?
C67 N2 C71 111.88(17) . . ?
C68 N2 C71 105.23(17) . . ?
C67 N2 Sc1 104.72(13) . . ?
C68 N2 Sc1 117.15(14) . . ?
C71 N2 Sc1 105.64(13) . . ?
O1 C1 C2 118.0(2) . . ?
O1 C1 C6 123.8(2) . . ?
C2 C1 C6 118.2(2) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 C25 119.3(2) . . ?
C1 C2 C25 118.4(2) . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C16 124.7(2) . . ?
C3 C4 C16 118.4(2) . . ?
C4 C5 C6 124.4(2) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C1 117.4(2) . . ?
C5 C6 C7 121.1(2) . . ?
C1 C6 C7 121.4(2) . . ?
C6 C7 C10 110.78(19) . . ?
C6 C7 C8 108.9(2) . . ?
C10 C7 C8 109.8(2) . . ?
C6 C7 C9 110.8(2) . . ?
C10 C7 C9 108.5(2) . . ?
C8 C7 C9 108.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 116.9(3) . . ?
C11 C10 C7 120.4(2) . . ?
C15 C10 C7 122.7(2) . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C19 C16 C18 108.3(2) . . ?
C19 C16 C4 109.2(2) . . ?
C18 C16 C4 111.7(2) . . ?
C19 C16 C17 112.8(2) . . ?
C18 C16 C17 107.1(2) . . ?
C4 C16 C17 107.8(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.0(3) . . ?
C20 C19 C16 123.9(3) . . ?
C24 C19 C16 119.1(2) . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 121.6(3) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C2 C25 N1 111.95(19) . . ?
C2 C25 H25A 109.2 . . ?
N1 C25 H25A 109.2 . . ?
C2 C25 H25B 109.2 . . ?
N1 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N1 C26 C27 103.9(2) . . ?
N1 C26 H26A 111.0 . . ?
C27 C26 H26A 111.0 . . ?
N1 C26 H26B 111.0 . . ?
C27 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C28 C27 C26 106.0(2) . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 C29 107.2(2) . . ?
C27 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
N1 C29 C28 104.8(2) . . ?
N1 C29 C30 106.92(19) . . ?
C28 C29 C30 121.6(2) . . ?
N1 C29 H29 107.6 . . ?
C28 C29 H29 107.6 . . ?
C30 C29 H29 107.6 . . ?
O2 C30 C37 108.79(18) . . ?
O2 C30 C31 111.04(19) . . ?
C37 C30 C31 112.86(19) . . ?
O2 C30 C29 104.51(18) . . ?
C37 C30 C29 109.60(19) . . ?
C31 C30 C29 109.71(19) . . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 C30 120.4(2) . . ?
C32 C31 C30 121.4(2) . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.8(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C42 117.7(2) . . ?
C38 C37 C30 121.6(2) . . ?
C42 C37 C30 120.4(2) . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 121.7(3) . . ?
C37 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
O3 C43 C48 122.6(2) . . ?
O3 C43 C44 118.7(2) . . ?
C48 C43 C44 118.8(2) . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 C67 119.8(2) . . ?
C43 C44 C67 119.7(2) . . ?
C46 C45 C44 121.7(2) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 117.3(2) . . ?
C45 C46 C58 118.6(2) . . ?
C47 C46 C58 124.0(2) . . ?
C46 C47 C48 123.2(2) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C47 C48 C43 118.3(2) . . ?
C47 C48 C49 121.0(2) . . ?
C43 C48 C49 120.8(2) . . ?
C48 C49 C52 111.7(2) . . ?
C48 C49 C51 111.4(2) . . ?
C52 C49 C51 107.3(2) . . ?
C48 C49 C50 108.8(2) . . ?
C52 C49 C50 110.4(2) . . ?
C51 C49 C50 107.1(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 117.5(3) . . ?
C57 C52 C49 122.8(2) . . ?
C53 C52 C49 119.6(3) . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C53 120.9(4) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 118.7(3) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 120.9(4) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C52 C57 C56 120.3(3) . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C60 C58 C61 112.3(2) . . ?
C60 C58 C59 106.6(2) . . ?
C61 C58 C59 109.8(2) . . ?
C60 C58 C46 108.6(2) . . ?
C61 C58 C46 107.06(19) . . ?
C59 C58 C46 112.6(2) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.3(3) . . ?
C62 C61 C58 122.4(2) . . ?
C66 C61 C58 119.4(3) . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 121.1(3) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C63 C64 C65 119.3(3) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C61 C66 C65 120.0(3) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
N2 C67 C44 113.48(19) . . ?
N2 C67 H67A 108.9 . . ?
C44 C67 H67A 108.9 . . ?
N2 C67 H67B 108.9 . . ?
C44 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
N2 C68 C69 105.32(19) . . ?
N2 C68 H68A 110.7 . . ?
C69 C68 H68A 110.7 . . ?
N2 C68 H68B 110.7 . . ?
C69 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
C68 C69 C70 105.7(2) . . ?
C68 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
C68 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.7 . . ?
C71 C70 C69 103.97(19) . . ?
C71 C70 H70A 111.0 . . ?
C69 C70 H70A 111.0 . . ?
C71 C70 H70B 111.0 . . ?
C69 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
N2 C71 C70 101.89(18) . . ?
N2 C71 C72 109.64(17) . . ?
C70 C71 C72 114.75(19) . . ?
N2 C71 H71 110.1 . . ?
C70 C71 H71 110.1 . . ?
C72 C71 H71 110.1 . . ?
O4 C72 C73 110.56(19) . . ?
O4 C72 C79 109.51(18) . . ?
C73 C72 C79 105.28(18) . . ?
O4 C72 C71 108.33(17) . . ?
C73 C72 C71 108.69(19) . . ?
C79 C72 C71 114.44(19) . . ?
C74 C73 C78 118.0(2) . . ?
C74 C73 C72 120.6(2) . . ?
C78 C73 C72 121.4(2) . . ?
C73 C74 C75 121.4(3) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 119.1(3) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 120.5(3) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C73 120.8(3) . . ?
C77 C78 H78 119.6 . . ?
C73 C78 H78 119.6 . . ?
C84 C79 C80 117.9(2) . . ?
C84 C79 C72 118.3(2) . . ?
C80 C79 C72 123.8(2) . . ?
C81 C80 C79 120.7(3) . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C80 120.3(3) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C81 119.7(3) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C82 C83 C84 120.7(3) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 120.7(3) . . ?
C79 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063

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 -0.029 0.113 0.000 1679 203 ' '
2 -0.040 0.124 0.500 1679 203 ' '
_platon_squeeze_details          
;
;



####################################################################### 
# 
# 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_g170303a
_database_code_depnum_ccdc_archive 'CCDC 1536158'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 N O4 P'
_chemical_formula_sum            'C20 H26 N O4 P'
_chemical_formula_weight         375.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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'

_cell_length_a                   9.6958(8)
_cell_length_b                   10.0818(9)
_cell_length_c                   21.4683(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2098.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6200
_cell_measurement_theta_min      3.4870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77770
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7767
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.831
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   26.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2428   77.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   15.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -99.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -60.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -57.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00    9.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803  -57.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega -106.00  -71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1803 -178.0000  -60.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0481184000
_diffrn_orient_matrix_UB_12      -0.0371749000
_diffrn_orient_matrix_UB_13      -0.0177594000
_diffrn_orient_matrix_UB_21      -0.0188688000
_diffrn_orient_matrix_UB_22      0.0360497000
_diffrn_orient_matrix_UB_23      -0.0270581000
_diffrn_orient_matrix_UB_31      0.0517560000
_diffrn_orient_matrix_UB_32      0.0476402000
_diffrn_orient_matrix_UB_33      0.0066401000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                1654
_reflns_number_total             3594
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_collection       
;
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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(14)
_refine_ls_extinction_coef       0.0036(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3594
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20
 1.54 with sigma of 0.02
 C20-C19
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C19(H19A,H19B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 N003(H003), C12(H12), C13(H13), C16(H16), C6(H6), C14(H14), C4(H4), C15(H15),
 C2(H2), C3(H3), C5(H5)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28278(16) 0.1387(2) 0.24787(9) 0.0847(6) Uani 1 1 d . . . . .
O1 O 0.5862(5) 0.1305(5) 0.4108(2) 0.1044(16) Uani 1 1 d . . . . .
N003 N 0.6822(5) 0.3176(5) 0.3736(2) 0.0762(15) Uani 1 1 d . . . . .
H003 H 0.6856 0.3720 0.3428 0.091 Uiso 1 1 calc R . . . .
O3 O 0.3193(5) 0.2527(5) 0.2016(2) 0.1193(18) Uani 1 1 d . . . . .
O2 O 0.3211(4) 0.0049(5) 0.2273(2) 0.1057(16) Uani 1 1 d . . . . .
O4 O 0.1263(4) 0.1602(5) 0.2578(3) 0.1224(18) Uani 1 1 d . . . . .
C007 C 0.6001(6) 0.2107(7) 0.3691(3) 0.0749(18) Uani 1 1 d . . . . .
C11 C 0.3060(6) 0.3104(6) 0.3498(3) 0.0627(15) Uani 1 1 d . . . . .
C10 C 0.3675(5) 0.1893(6) 0.3188(2) 0.0681(16) Uani 1 1 d . . . . .
H10 H 0.3540 0.1161 0.3482 0.082 Uiso 1 1 calc R . . . .
C8 C 0.5251(5) 0.1973(6) 0.3076(3) 0.0722(17) Uani 1 1 d . . . . .
H8A H 0.5561 0.1180 0.2863 0.087 Uiso 1 1 calc R . . . .
H8B H 0.5459 0.2731 0.2814 0.087 Uiso 1 1 calc R . . . .
C12 C 0.2228(7) 0.2989(7) 0.4014(3) 0.0797(18) Uani 1 1 d . . . . .
H12 H 0.2004 0.2150 0.4163 0.096 Uiso 1 1 calc R . . . .
C1 C 0.7017(8) 0.4383(7) 0.4746(3) 0.0777(17) Uani 1 1 d . . . . .
C13 C 0.1725(8) 0.4084(9) 0.4310(3) 0.101(2) Uani 1 1 d . . . . .
H13 H 0.1174 0.3981 0.4661 0.121 Uiso 1 1 calc R . . . .
C16 C 0.3364(7) 0.4366(7) 0.3284(3) 0.085(2) Uani 1 1 d . . . . .
H16 H 0.3925 0.4477 0.2937 0.102 Uiso 1 1 calc R . . . .
C6 C 0.7851(8) 0.5104(8) 0.5134(4) 0.102(2) Uani 1 1 d . . . . .
H6 H 0.8804 0.5043 0.5095 0.123 Uiso 1 1 calc R . . . .
C14 C 0.2017(8) 0.5319(9) 0.4100(4) 0.104(2) Uani 1 1 d . . . . .
H14 H 0.1667 0.6061 0.4303 0.125 Uiso 1 1 calc R . . . .
C7 C 0.7656(6) 0.3452(7) 0.4285(3) 0.091(2) Uani 1 1 d . . . . .
H7A H 0.8529 0.3822 0.4150 0.109 Uiso 1 1 calc R . . . .
H7B H 0.7851 0.2620 0.4494 0.109 Uiso 1 1 calc R . . . .
C4 C 0.5909(12) 0.6007(8) 0.5663(4) 0.118(3) Uani 1 1 d . . . . .
H4 H 0.5541 0.6548 0.5972 0.142 Uiso 1 1 calc R . . . .
C15 C 0.2833(8) 0.5456(7) 0.3588(4) 0.105(2) Uani 1 1 d . . . . .
H15 H 0.3035 0.6301 0.3440 0.126 Uiso 1 1 calc R . . . .
C2 C 0.5607(8) 0.4464(7) 0.4815(3) 0.095(2) Uani 1 1 d . . . . .
H2 H 0.5031 0.3977 0.4555 0.114 Uiso 1 1 calc R . . . .
C3 C 0.5052(8) 0.5263(8) 0.5266(4) 0.117(3) Uani 1 1 d . . . . .
H3 H 0.4099 0.5313 0.5311 0.140 Uiso 1 1 calc R . . . .
C5 C 0.7295(11) 0.5909(8) 0.5577(4) 0.120(3) Uani 1 1 d . . . . .
H5 H 0.7880 0.6406 0.5829 0.144 Uiso 1 1 calc R . . . .
C20 C 0.3718(13) 0.3034(9) 0.0985(5) 0.200(6) Uani 1 1 d D . . . .
H20A H 0.3106 0.3568 0.0738 0.300 Uiso 1 1 calc GR . . . .
H20B H 0.4243 0.2463 0.0717 0.300 Uiso 1 1 calc GR . . . .
H20C H 0.4332 0.3598 0.1214 0.300 Uiso 1 1 calc GR . . . .
C18 C -0.0914(9) 0.0973(13) 0.2932(5) 0.217(6) Uani 1 1 d . . . . .
H18A H -0.1304 0.1737 0.2732 0.326 Uiso 1 1 calc GR . . . .
H18B H -0.0701 0.1184 0.3357 0.326 Uiso 1 1 calc GR . . . .
H18C H -0.1565 0.0256 0.2920 0.326 Uiso 1 1 calc GR . . . .
C19 C 0.3006(14) 0.2322(13) 0.1369(6) 0.221(6) Uani 1 1 d D . . . .
H19A H 0.3204 0.1398 0.1282 0.266 Uiso 1 1 calc R . . . .
H19B H 0.2038 0.2464 0.1276 0.266 Uiso 1 1 calc R . . . .
C17 C 0.0283(9) 0.0599(10) 0.2624(6) 0.195(5) Uani 1 1 d . . . . .
H17A H 0.0043 0.0305 0.2208 0.234 Uiso 1 1 calc R . . . .
H17B H 0.0690 -0.0148 0.2841 0.234 Uiso 1 1 calc R . . . .


_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
P1 O3 1.559(6) . ?
P1 O2 1.468(4) . ?
P1 O4 1.547(4) . ?
P1 C10 1.803(6) . ?
O1 C007 1.214(7) . ?
N003 H003 0.8600 . ?
N003 C007 1.343(7) . ?
N003 C7 1.456(7) . ?
O3 C19 1.416(11) . ?
O4 C17 1.391(10) . ?
C007 C8 1.513(8) . ?
C11 C10 1.514(7) . ?
C11 C12 1.375(8) . ?
C11 C16 1.384(7) . ?
C10 H10 0.9800 . ?
C10 C8 1.549(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.364(8) . ?
C1 C6 1.370(8) . ?
C1 C7 1.498(8) . ?
C1 C2 1.378(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.378(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.361(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.407(10) . ?
C4 C5 1.360(11) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.370(9) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.293(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C17 1.389(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
O3 P1 C10 103.1(3) . . ?
O2 P1 O3 115.4(3) . . ?
O2 P1 O4 114.7(3) . . ?
O2 P1 C10 113.5(3) . . ?
O4 P1 O3 101.9(3) . . ?
O4 P1 C10 106.9(3) . . ?
C007 N003 H003 118.6 . . ?
C007 N003 C7 122.8(6) . . ?
C7 N003 H003 118.6 . . ?
C19 O3 P1 119.3(7) . . ?
C17 O4 P1 125.3(5) . . ?
O1 C007 N003 123.1(6) . . ?
O1 C007 C8 122.1(6) . . ?
N003 C007 C8 114.8(6) . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 C16 118.0(6) . . ?
C16 C11 C10 120.8(5) . . ?
P1 C10 H10 105.7 . . ?
C11 C10 P1 114.9(4) . . ?
C11 C10 H10 105.7 . . ?
C11 C10 C8 114.5(5) . . ?
C8 C10 P1 109.5(4) . . ?
C8 C10 H10 105.7 . . ?
C007 C8 C10 110.1(5) . . ?
C007 C8 H8A 109.6 . . ?
C007 C8 H8B 109.6 . . ?
C10 C8 H8A 109.6 . . ?
C10 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C6 C1 C7 119.4(7) . . ?
C6 C1 C2 119.3(7) . . ?
C2 C1 C7 121.2(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 H6 119.8 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
N003 C7 C1 115.2(5) . . ?
N003 C7 H7A 108.5 . . ?
N003 C7 H7B 108.5 . . ?
C1 C7 H7A 108.5 . . ?
C1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.6(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(7) . . ?
C14 C15 H15 119.4 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(8) . . ?
C4 C5 H5 119.0 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
O3 C19 H19A 107.7 . . ?
O3 C19 H19B 107.7 . . ?
C20 C19 O3 118.5(12) . . ?
C20 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
O4 C17 H17A 108.7 . . ?
O4 C17 H17B 108.7 . . ?
C18 C17 O4 114.1(9) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?

_olex2_date_sample_data_collection 2017-03-03
_olex2_submission_special_instructions 'No special instructions were received'


