# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1527353'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H80 O4 P Sc'
_chemical_formula_weight         1013.23

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   14.691(3)
_cell_length_b                   13.722(3)
_cell_length_c                   30.360(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                90.00
_cell_volume                     6014(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18244
_cell_measurement_theta_min      3.0239
_cell_measurement_theta_max      27.5049


_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28776
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.1305
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13783
_reflns_number_gt                7264
_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)+(0.0939P)²+3.5637P] 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_number_reflns         13603
_refine_ls_number_parameters     656
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2420
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.94382(5) 0.42225(5) 0.14917(2) 0.04189(19) Uani 1 1 d . A .
P1 P 0.86620(7) 0.44060(7) 0.28890(3) 0.0443(2) Uani 1 1 d . . .
O1 O 0.95454(17) 0.35673(17) 0.20564(8) 0.0465(6) Uani 1 1 d . . .
O2 O 0.92559(18) 0.32747(18) 0.10085(8) 0.0516(6) Uani 1 1 d . . .
O3 O 1.04819(18) 0.51191(18) 0.15395(8) 0.0526(7) Uani 1 1 d . . .
O4 O 0.82931(18) 0.4969(2) 0.15215(8) 0.0534(7) Uani 1 1 d . . .
C1 C 0.9279(3) 0.2867(2) 0.23416(12) 0.0467(8) Uani 1 1 d . . .
C2 C 0.8858(3) 0.1990(3) 0.20635(16) 0.0713(13) Uani 1 1 d . . .
H2A H 0.8335 0.2200 0.1846 0.107 Uiso 1 1 calc R . .
H2B H 0.8661 0.1514 0.2258 0.107 Uiso 1 1 calc R . .
H2C H 0.9314 0.1708 0.1913 0.107 Uiso 1 1 calc R . .
C3 C 1.0135(3) 0.2548(3) 0.26734(15) 0.0693(12) Uani 1 1 d . . .
H3A H 1.0557 0.2224 0.2515 0.104 Uiso 1 1 calc R . .
H3B H 0.9956 0.2110 0.2889 0.104 Uiso 1 1 calc R . .
H3C H 1.0432 0.3109 0.2825 0.104 Uiso 1 1 calc R . .
C4 C 0.8499(3) 0.3285(2) 0.25720(12) 0.0473(9) Uani 1 1 d . . .
H4A H 0.8348 0.2784 0.2772 0.057 Uiso 1 1 calc R . .
H4B H 0.7956 0.3371 0.2340 0.057 Uiso 1 1 calc R . .
C5 C 0.9635(3) 0.4317(3) 0.33466(12) 0.0519(9) Uani 1 1 d . . .
C6 C 0.9594(4) 0.3614(3) 0.36744(14) 0.0737(13) Uani 1 1 d . . .
H6 H 0.9071 0.3223 0.3657 0.088 Uiso 1 1 calc R . .
C7 C 1.0336(5) 0.3502(4) 0.40253(18) 0.0957(18) Uani 1 1 d . . .
H7 H 1.0305 0.3048 0.4249 0.115 Uiso 1 1 calc R . .
C8 C 1.1117(5) 0.4062(5) 0.40428(18) 0.100(2) Uani 1 1 d . . .
H8 H 1.1618 0.3977 0.4276 0.120 Uiso 1 1 calc R . .
C9 C 1.1162(4) 0.4739(4) 0.37212(18) 0.0915(17) Uani 1 1 d . . .
H9 H 1.1695 0.5113 0.3736 0.110 Uiso 1 1 calc R . .
C10 C 1.0419(3) 0.4877(3) 0.33706(15) 0.0670(12) Uani 1 1 d . . .
H10 H 1.0451 0.5347 0.3153 0.080 Uiso 1 1 calc R . .
C11 C 0.7649(3) 0.4547(3) 0.31457(12) 0.0498(9) Uani 1 1 d . . .
C12 C 0.7714(3) 0.5046(3) 0.35537(13) 0.0600(11) Uani 1 1 d . . .
H12 H 0.8277 0.5311 0.3692 0.072 Uiso 1 1 calc R . .
C13 C 0.6946(4) 0.5140(3) 0.37486(15) 0.0736(14) Uani 1 1 d . . .
H13 H 0.6995 0.5472 0.4019 0.088 Uiso 1 1 calc R . .
C14 C 0.6117(4) 0.4759(3) 0.35532(18) 0.0760(14) Uani 1 1 d . . .
H14 H 0.5605 0.4827 0.3691 0.091 Uiso 1 1 calc R . .
C15 C 0.6034(3) 0.4277(4) 0.31546(17) 0.0749(13) Uani 1 1 d . . .
H15 H 0.5465 0.4017 0.3021 0.090 Uiso 1 1 calc R . .
C16 C 0.6795(3) 0.4173(3) 0.29498(14) 0.0604(11) Uani 1 1 d . . .
H16 H 0.6732 0.3848 0.2677 0.073 Uiso 1 1 calc R . .
C17 C 0.9106(3) 0.2499(3) 0.07246(11) 0.0507(9) Uani 1 1 d . . .
C18 C 0.8216(3) 0.2361(3) 0.04531(12) 0.0559(10) Uani 1 1 d . . .
C19 C 0.8078(4) 0.1513(3) 0.01957(13) 0.0687(13) Uani 1 1 d . . .
H19 H 0.7497 0.1401 0.0021 0.082 Uiso 1 1 calc R . .
C20 C 0.8758(4) 0.0843(4) 0.01901(15) 0.0730(13) Uani 1 1 d . . .
H20 H 0.8631 0.0271 0.0026 0.088 Uiso 1 1 calc R . .
C21 C 0.9627(4) 0.1013(3) 0.04266(14) 0.0684(13) Uani 1 1 d . . .
H21 H 1.0092 0.0561 0.0410 0.082 Uiso 1 1 calc R . .
C22 C 0.9842(3) 0.1840(3) 0.06919(13) 0.0545(10) Uani 1 1 d . . .
C23 C 0.7421(3) 0.3094(3) 0.04407(14) 0.0660(12) Uani 1 1 d . . .
C24 C 0.7727(4) 0.4113(4) 0.03145(16) 0.0809(15) Uani 1 1 d . . .
H24A H 0.7973 0.4072 0.0043 0.121 Uiso 1 1 calc R . .
H24B H 0.8194 0.4359 0.0552 0.121 Uiso 1 1 calc R . .
H24C H 0.7204 0.4545 0.0269 0.121 Uiso 1 1 calc R . .
C25 C 0.7100(3) 0.3100(4) 0.08974(15) 0.0714(12) Uani 1 1 d . . .
H25A H 0.7599 0.3317 0.1127 0.107 Uiso 1 1 calc R . .
H25B H 0.6920 0.2453 0.0966 0.107 Uiso 1 1 calc R . .
H25C H 0.6582 0.3533 0.0883 0.107 Uiso 1 1 calc R . .
C26 C 0.6564(4) 0.2822(5) 0.00837(17) 0.0981(18) Uani 1 1 d . . .
H26A H 0.6073 0.3276 0.0097 0.147 Uiso 1 1 calc R . .
H26B H 0.6364 0.2176 0.0141 0.147 Uiso 1 1 calc R . .
H26C H 0.6724 0.2845 -0.0209 0.147 Uiso 1 1 calc R . .
C27 C 1.0840(3) 0.2019(3) 0.09334(14) 0.0617(11) Uani 1 1 d . . .
C28 C 1.0921(3) 0.1906(3) 0.14399(14) 0.0726(13) Uani 1 1 d . . .
H28A H 1.0533 0.2379 0.1547 0.109 Uiso 1 1 calc R . .
H28B H 1.1553 0.2006 0.1584 0.109 Uiso 1 1 calc R . .
H28C H 1.0729 0.1263 0.1506 0.109 Uiso 1 1 calc R . .
C29 C 1.1173(3) 0.3028(4) 0.08070(16) 0.0747(13) Uani 1 1 d . . .
H29A H 1.1137 0.3061 0.0488 0.112 Uiso 1 1 calc R . .
H29B H 1.1803 0.3126 0.0955 0.112 Uiso 1 1 calc R . .
H29C H 1.0788 0.3524 0.0899 0.112 Uiso 1 1 calc R . .
C30 C 1.1525(4) 0.1285(4) 0.0793(2) 0.0961(17) Uani 1 1 d . . .
H30A H 1.1360 0.0637 0.0869 0.144 Uiso 1 1 calc R . .
H30B H 1.2140 0.1431 0.0948 0.144 Uiso 1 1 calc R . .
H30C H 1.1501 0.1327 0.0476 0.144 Uiso 1 1 calc R . .
C31 C 1.1197(10) 0.5727(12) 0.1506(6) 0.059(5) Uani 0.50 1 d PG A 1
C32 C 1.1065(8) 0.6440(12) 0.1175(5) 0.070(4) Uani 0.50 1 d PG A 1
C33 C 1.1787(11) 0.7065(10) 0.1129(4) 0.106(6) Uani 0.50 1 d PG A 1
H33 H 1.1698 0.7542 0.0907 0.127 Uiso 0.50 1 calc PR A 1
C34 C 1.2640(10) 0.6975(10) 0.1413(5) 0.140(8) Uani 0.50 1 d PG A 1
H34 H 1.3123 0.7393 0.1382 0.168 Uiso 0.50 1 calc PR A 1
C35 C 1.2773(9) 0.6262(11) 0.1744(5) 0.093(5) Uani 0.50 1 d PG A 1
H35 H 1.3344 0.6202 0.1934 0.111 Uiso 0.50 1 calc PR A 1
C36 C 1.2051(11) 0.5638(10) 0.1790(5) 0.058(4) Uani 0.50 1 d PG A 1
C31A C 1.1102(11) 0.5864(11) 0.1544(6) 0.060(5) Uani 0.50 1 d PG A 2
C32A C 1.0887(9) 0.6652(13) 0.1256(5) 0.070(4) Uani 0.50 1 d PG A 2
C33A C 1.1488(13) 0.7442(10) 0.1283(5) 0.144(10) Uani 0.50 1 d PG A 2
H33A H 1.1344 0.7969 0.1091 0.173 Uiso 0.50 1 calc PR A 2
C34A C 1.2304(12) 0.7443(10) 0.1599(6) 0.195(14) Uani 0.50 1 d PG A 2
H34A H 1.2706 0.7971 0.1618 0.234 Uiso 0.50 1 calc PR A 2
C35A C 1.2520(10) 0.6655(12) 0.1887(5) 0.133(8) Uani 0.50 1 d PG A 2
H35A H 1.3066 0.6656 0.2099 0.160 Uiso 0.50 1 calc PR A 2
C36A C 1.1919(12) 0.5866(10) 0.1860(5) 0.072(5) Uani 0.50 1 d PG A 2
C37 C 1.2266(3) 0.4924(4) 0.21720(16) 0.0686(12) Uani 1 1 d . . .
C38 C 1.1623(3) 0.4902(4) 0.25081(17) 0.0836(15) Uani 1 1 d . A .
H38A H 1.1665 0.5509 0.2668 0.125 Uiso 1 1 calc R . .
H38B H 1.1797 0.4378 0.2716 0.125 Uiso 1 1 calc R . .
H38C H 1.0997 0.4807 0.2353 0.125 Uiso 1 1 calc R . .
C39 C 1.2224(4) 0.3928(5) 0.1944(2) 0.129(3) Uani 1 1 d . A .
H39A H 1.1614 0.3824 0.1773 0.193 Uiso 1 1 calc R . .
H39B H 1.2364 0.3428 0.2168 0.193 Uiso 1 1 calc R . .
H39C H 1.2668 0.3906 0.1749 0.193 Uiso 1 1 calc R . .
C40 C 1.3250(3) 0.5025(5) 0.24516(19) 0.0970(18) Uani 1 1 d . A .
H40A H 1.3697 0.4954 0.2260 0.145 Uiso 1 1 calc R . .
H40B H 1.3349 0.4528 0.2678 0.145 Uiso 1 1 calc R . .
H40C H 1.3317 0.5655 0.2591 0.145 Uiso 1 1 calc R . .
C41 C 1.0074(4) 0.6681(4) 0.08728(16) 0.0792(14) Uani 1 1 d . . .
C42 C 1.0074(5) 0.7561(5) 0.0553(2) 0.125(2) Uani 1 1 d . A .
H42A H 1.0155 0.8152 0.0725 0.188 Uiso 1 1 calc R . .
H42B H 0.9495 0.7583 0.0346 0.188 Uiso 1 1 calc R . .
H42C H 1.0572 0.7491 0.0391 0.188 Uiso 1 1 calc R . .
C43 C 0.9287(5) 0.6882(4) 0.1126(2) 0.116(2) Uani 1 1 d . A .
H43A H 0.9241 0.6353 0.1328 0.174 Uiso 1 1 calc R . .
H43B H 0.8714 0.6944 0.0916 0.174 Uiso 1 1 calc R . .
H43C H 0.9410 0.7476 0.1294 0.174 Uiso 1 1 calc R . .
C44 C 0.9861(5) 0.5779(4) 0.05784(18) 0.111(2) Uani 1 1 d . A .
H44A H 1.0320 0.5711 0.0393 0.167 Uiso 1 1 calc R . .
H44B H 0.9261 0.5847 0.0392 0.167 Uiso 1 1 calc R . .
H44C H 0.9869 0.5213 0.0764 0.167 Uiso 1 1 calc R . .
C45 C 0.7663(3) 0.5306(2) 0.17445(12) 0.0430(8) Uani 1 1 d . A .
C46 C 0.7826(3) 0.5504(3) 0.21842(11) 0.0448(8) Uani 1 1 d . . .
H46 H 0.7334 0.5725 0.2311 0.054 Uiso 1 1 calc R A .
C47 C 0.8755(2) 0.5392(2) 0.24864(11) 0.0418(8) Uani 1 1 d . A .
H47 H 0.9176 0.5149 0.2296 0.050 Uiso 1 1 calc R . .
C48 C 0.9160(3) 0.6357(3) 0.26770(12) 0.0454(8) Uani 1 1 d . . .
C49 C 0.8812(3) 0.6882(3) 0.29942(13) 0.0546(10) Uani 1 1 d . A .
H49 H 0.8297 0.6651 0.3099 0.066 Uiso 1 1 calc R . .
C50 C 0.9221(4) 0.7753(3) 0.31603(15) 0.0712(13) Uani 1 1 d . . .
H50 H 0.8984 0.8097 0.3378 0.085 Uiso 1 1 calc R A .
C51 C 0.9977(4) 0.8106(3) 0.30031(18) 0.0795(14) Uani 1 1 d . A .
H51 H 1.0258 0.8683 0.3117 0.095 Uiso 1 1 calc R . .
C52 C 1.0316(3) 0.7598(3) 0.26748(18) 0.0752(13) Uani 1 1 d . . .
H52 H 1.0825 0.7834 0.2566 0.090 Uiso 1 1 calc R A .
C53 C 0.9898(3) 0.6738(3) 0.25086(14) 0.0590(10) Uani 1 1 d . A .
H53 H 1.0115 0.6412 0.2280 0.071 Uiso 1 1 calc R . .
C54 C 0.6734(3) 0.5506(3) 0.14674(12) 0.0478(9) Uani 1 1 d . . .
C55 C 0.5930(3) 0.5400(3) 0.16404(14) 0.0579(10) Uani 1 1 d . A .
H55 H 0.5970 0.5205 0.1937 0.069 Uiso 1 1 calc R . .
C56 C 0.5066(3) 0.5580(3) 0.13779(17) 0.0719(13) Uani 1 1 d . . .
H56 H 0.4535 0.5507 0.1501 0.086 Uiso 1 1 calc R A .
C57 C 0.4989(4) 0.5862(4) 0.09411(18) 0.0808(15) Uani 1 1 d . A .
H57 H 0.4410 0.5977 0.0766 0.097 Uiso 1 1 calc R . .
C58 C 0.5771(4) 0.5972(4) 0.07662(17) 0.0911(17) Uani 1 1 d . . .
H58 H 0.5720 0.6168 0.0469 0.109 Uiso 1 1 calc R A .
C59 C 0.6644(3) 0.5799(4) 0.10204(14) 0.0733(13) Uani 1 1 d . A .
H59 H 0.7168 0.5878 0.0893 0.088 Uiso 1 1 calc R . .
C60 C 0.8744(14) 0.1403(12) 0.5590(6) 0.211(8) Uiso 0.60 1 d PD B 1
H60A H 0.8679 0.1503 0.5895 0.316 Uiso 0.60 1 calc PR B 1
H60B H 0.9335 0.1111 0.5582 0.316 Uiso 0.60 1 calc PR B 1
H60C H 0.8260 0.0980 0.5444 0.316 Uiso 0.60 1 calc PR B 1
C61 C 0.8679(6) 0.2358(6) 0.5352(3) 0.114(3) Uiso 0.60 1 d PGD B 1
C62 C 0.7993(6) 0.2485(6) 0.4974(3) 0.132(5) Uiso 0.60 1 d PGD B 1
H62 H 0.7561 0.1994 0.4886 0.158 Uiso 0.60 1 calc PR B 1
C63 C 0.7954(6) 0.3344(7) 0.4729(3) 0.127(4) Uiso 0.60 1 d PG B 1
H63 H 0.7495 0.3428 0.4476 0.152 Uiso 0.60 1 calc PR B 1
C64 C 0.8600(7) 0.4076(6) 0.4861(3) 0.130(4) Uiso 0.60 1 d PG B 1
H64 H 0.8573 0.4651 0.4697 0.156 Uiso 0.60 1 calc PR B 1
C65 C 0.9285(7) 0.3950(6) 0.5239(4) 0.178(6) Uiso 0.60 1 d PG B 1
H65 H 0.9718 0.4440 0.5328 0.214 Uiso 0.60 1 calc PR B 1
C66 C 0.9325(6) 0.3091(7) 0.5485(3) 0.142(5) Uiso 0.60 1 d PGD B 1
H66 H 0.9784 0.3006 0.5737 0.171 Uiso 0.60 1 calc PR B 1
C60A C 0.789(4) 0.369(3) 0.4641(18) 0.49(4) Uiso 0.40 1 d PD C 2
H60D H 0.7449 0.3331 0.4431 0.733 Uiso 0.40 1 calc PR C 2
H60E H 0.8343 0.3976 0.4488 0.733 Uiso 0.40 1 calc PR C 2
H60F H 0.7585 0.4191 0.4776 0.733 Uiso 0.40 1 calc PR C 2
C61A C 0.8365(11) 0.3020(12) 0.4992(4) 0.134(6) Uiso 0.40 1 d PGD C 2
C62A C 0.9075(12) 0.3390(10) 0.5316(6) 0.171(9) Uiso 0.40 1 d PGD C 2
H62A H 0.9307 0.4011 0.5283 0.205 Uiso 0.40 1 calc PR C 2
C63A C 0.9440(11) 0.2831(14) 0.5689(5) 0.189(11) Uiso 0.40 1 d PG C 2
H63A H 0.9915 0.3078 0.5905 0.226 Uiso 0.40 1 calc PR C 2
C64A C 0.9094(12) 0.1903(13) 0.5738(5) 0.143(7) Uiso 0.40 1 d PG C 2
H64A H 0.9338 0.1529 0.5987 0.172 Uiso 0.40 1 calc PR C 2
C65A C 0.8383(13) 0.1533(10) 0.5414(6) 0.206(14) Uiso 0.40 1 d PG C 2
H65A H 0.8152 0.0912 0.5447 0.247 Uiso 0.40 1 calc PR C 2
C66A C 0.8019(11) 0.2092(12) 0.5041(5) 0.154(9) Uiso 0.40 1 d PGD C 2
H66A H 0.7544 0.1844 0.4825 0.185 Uiso 0.40 1 calc PR C 2


_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 O1 1.916(2) . ?
Sc1 O2 1.942(2) . ?
Sc1 O3 1.950(3) . ?
Sc1 O4 1.986(3) . ?
P1 C5 1.803(4) . ?
P1 C4 1.807(3) . ?
P1 C11 1.814(4) . ?
P1 C47 1.845(3) . ?
O1 C1 1.397(4) . ?
O2 C17 1.362(4) . ?
O3 C31 1.360(11) . ?
O3 C31A 1.368(11) . ?
O4 C45 1.327(4) . ?
C1 C3 1.523(5) . ?
C1 C2 1.533(5) . ?
C1 C4 1.558(5) . ?
C5 C10 1.376(6) . ?
C5 C6 1.395(6) . ?
C6 C7 1.384(7) . ?
C7 C8 1.374(8) . ?
C8 C9 1.358(8) . ?
C9 C10 1.389(6) . ?
C11 C16 1.383(6) . ?
C11 C12 1.402(5) . ?
C12 C13 1.375(6) . ?
C13 C14 1.357(7) . ?
C14 C15 1.365(7) . ?
C15 C16 1.384(6) . ?
C17 C18 1.423(5) . ?
C17 C22 1.427(5) . ?
C18 C19 1.395(6) . ?
C18 C23 1.537(6) . ?
C19 C20 1.360(7) . ?
C20 C21 1.364(7) . ?
C21 C22 1.393(6) . ?
C22 C27 1.532(6) . ?
C23 C24 1.539(6) . ?
C23 C25 1.545(6) . ?
C23 C26 1.547(6) . ?
C27 C28 1.528(6) . ?
C27 C30 1.538(6) . ?
C27 C29 1.541(6) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C41 1.605(14) . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.505(14) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A C41 1.504(15) . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37 1.627(15) . ?
C37 C38 1.514(6) . ?
C37 C39 1.528(7) . ?
C37 C40 1.542(6) . ?
C41 C44 1.524(7) . ?
C41 C43 1.529(8) . ?
C41 C42 1.549(7) . ?
C45 C46 1.340(5) . ?
C45 C54 1.491(5) . ?
C46 C47 1.504(5) . ?
C47 C48 1.522(5) . ?
C48 C49 1.375(5) . ?
C48 C53 1.383(5) . ?
C49 C50 1.390(6) . ?
C50 C51 1.375(6) . ?
C51 C52 1.383(7) . ?
C52 C53 1.382(6) . ?
C54 C55 1.385(5) . ?
C54 C59 1.398(5) . ?
C55 C56 1.391(6) . ?
C56 C57 1.366(7) . ?
C57 C58 1.361(7) . ?
C58 C59 1.389(6) . ?
C60 C61 1.490(15) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C60A C61A 1.48(2) . ?
C61A C62A 1.3900 . ?
C61A C66A 1.3900 . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?

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
O1 Sc1 O2 109.80(11) . . ?
O1 Sc1 O3 107.23(11) . . ?
O2 Sc1 O3 118.38(12) . . ?
O1 Sc1 O4 97.54(11) . . ?
O2 Sc1 O4 112.36(11) . . ?
O3 Sc1 O4 109.40(12) . . ?
C5 P1 C4 111.12(18) . . ?
C5 P1 C11 105.80(19) . . ?
C4 P1 C11 106.36(18) . . ?
C5 P1 C47 114.51(18) . . ?
C4 P1 C47 106.86(16) . . ?
C11 P1 C47 111.95(17) . . ?
C1 O1 Sc1 153.0(2) . . ?
C17 O2 Sc1 170.2(2) . . ?
C31 O3 C31A 11.5(14) . . ?
C31 O3 Sc1 171.5(8) . . ?
C31A O3 Sc1 170.2(8) . . ?
C45 O4 Sc1 151.6(2) . . ?
O1 C1 C3 108.4(3) . . ?
O1 C1 C2 109.2(3) . . ?
C3 C1 C2 109.8(3) . . ?
O1 C1 C4 109.8(3) . . ?
C3 C1 C4 113.2(3) . . ?
C2 C1 C4 106.3(3) . . ?
C1 C4 P1 121.1(3) . . ?
C10 C5 C6 119.7(4) . . ?
C10 C5 P1 122.6(3) . . ?
C6 C5 P1 117.6(3) . . ?
C7 C6 C5 119.6(5) . . ?
C8 C7 C6 120.0(5) . . ?
C9 C8 C7 120.4(5) . . ?
C8 C9 C10 120.5(5) . . ?
C5 C10 C9 119.7(4) . . ?
C16 C11 C12 118.0(4) . . ?
C16 C11 P1 121.8(3) . . ?
C12 C11 P1 120.3(3) . . ?
C13 C12 C11 119.9(4) . . ?
C14 C13 C12 121.2(5) . . ?
C13 C14 C15 120.0(5) . . ?
C14 C15 C16 120.0(5) . . ?
C11 C16 C15 120.8(4) . . ?
O2 C17 C18 119.6(4) . . ?
O2 C17 C22 120.2(4) . . ?
C18 C17 C22 120.2(4) . . ?
C19 C18 C17 117.3(4) . . ?
C19 C18 C23 120.1(4) . . ?
C17 C18 C23 122.7(4) . . ?
C20 C19 C18 122.6(5) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 C22 122.2(5) . . ?
C21 C22 C17 117.5(4) . . ?
C21 C22 C27 120.1(4) . . ?
C17 C22 C27 122.4(3) . . ?
C18 C23 C24 110.2(4) . . ?
C18 C23 C25 109.8(4) . . ?
C24 C23 C25 111.8(4) . . ?
C18 C23 C26 112.0(4) . . ?
C24 C23 C26 106.4(4) . . ?
C25 C23 C26 106.6(4) . . ?
C28 C27 C22 110.8(4) . . ?
C28 C27 C30 106.2(4) . . ?
C22 C27 C30 112.3(4) . . ?
C28 C27 C29 111.9(4) . . ?
C22 C27 C29 110.2(4) . . ?
C30 C27 C29 105.4(4) . . ?
O3 C31 C32 118.6(12) . . ?
O3 C31 C36 121.4(12) . . ?
C32 C31 C36 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C41 116.3(10) . . ?
C31 C32 C41 123.3(10) . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C37 115.1(11) . . ?
C31 C36 C37 124.9(11) . . ?
O3 C31A C32A 120.1(13) . . ?
O3 C31A C36A 119.7(13) . . ?
C32A C31A C36A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A C41 124.2(12) . . ?
C33A C32A C41 115.5(12) . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A C37 117.1(11) . . ?
C31A C36A C37 122.6(11) . . ?
C36 C37 C38 117.7(7) . . ?
C36 C37 C39 104.4(7) . . ?
C38 C37 C39 108.0(5) . . ?
C36 C37 C40 114.0(7) . . ?
C38 C37 C40 105.6(4) . . ?
C39 C37 C40 106.5(4) . . ?
C36 C37 C36A 15.6(10) . . ?
C38 C37 C36A 103.9(6) . . ?
C39 C37 C36A 117.7(7) . . ?
C40 C37 C36A 114.2(7) . . ?
C32A C41 C44 118.7(8) . . ?
C32A C41 C43 100.5(7) . . ?
C44 C41 C43 110.4(5) . . ?
C32A C41 C42 114.4(8) . . ?
C44 C41 C42 106.8(4) . . ?
C43 C41 C42 105.2(5) . . ?
C32A C41 C32 17.6(10) . . ?
C44 C41 C32 103.6(7) . . ?
C43 C41 C32 116.1(7) . . ?
C42 C41 C32 114.4(7) . . ?
O4 C45 C46 124.5(3) . . ?
O4 C45 C54 115.4(3) . . ?
C46 C45 C54 120.1(3) . . ?
C45 C46 C47 124.2(3) . . ?
C46 C47 C48 112.9(3) . . ?
C46 C47 P1 108.0(2) . . ?
C48 C47 P1 117.2(2) . . ?
C49 C48 C53 118.6(3) . . ?
C49 C48 C47 123.5(3) . . ?
C53 C48 C47 117.8(3) . . ?
C48 C49 C50 120.9(4) . . ?
C51 C50 C49 119.9(4) . . ?
C50 C51 C52 119.7(4) . . ?
C53 C52 C51 119.9(4) . . ?
C52 C53 C48 120.9(4) . . ?
C55 C54 C59 117.7(4) . . ?
C55 C54 C45 121.5(3) . . ?
C59 C54 C45 120.8(4) . . ?
C54 C55 C56 121.0(4) . . ?
C57 C56 C55 120.6(5) . . ?
C58 C57 C56 119.1(5) . . ?
C57 C58 C59 121.6(5) . . ?
C58 C59 C54 120.0(5) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C60 118.7(7) . . ?
C66 C61 C60 121.1(7) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A C60A 118.3(8) . . ?
C66A C61A C60A 121.0(8) . . ?
C63A C62A C61A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C65A C66A C61A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_469-2
_database_code_depnum_ccdc_archive 'CCDC 1527354'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H68 Cl O3 P Rh Sc C7 H8'
_chemical_formula_sum            'C58 H76 Cl O3 P Rh Sc'
_chemical_formula_weight         1035.48

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'
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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   13.3905(10)
_cell_length_b                   21.2638(13)
_cell_length_c                   19.9069(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.581(8)
_cell_angle_gamma                90.00
_cell_volume                     5340.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4184
_cell_measurement_theta_min      3.2930
_cell_measurement_theta_max      25.1290

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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         10.4471
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21683
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10931
_reflns_number_gt                6086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0000P)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_number_reflns         10284
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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
C52 C 0.2508(5) 0.0642(3) 0.1914(3) 0.104(2) Uiso 1 1 d . . .
H52A H 0.2888 0.0309 0.1779 0.156 Uiso 1 1 calc R . .
H52B H 0.2868 0.1034 0.1922 0.156 Uiso 1 1 calc R . .
H52C H 0.1803 0.0667 0.1575 0.156 Uiso 1 1 calc R . .
Rh1 Rh 0.17106(2) 0.659718(17) 0.253977(17) 0.02816(10) Uani 1 1 d . . .
Sc1 Sc 0.30694(6) 0.69017(4) 0.11813(4) 0.0282(2) Uani 1 1 d . . .
O1 O 0.3023(2) 0.60252(14) 0.12903(14) 0.0340(7) Uani 1 1 d . . .
O2 O 0.1745(2) 0.72721(13) 0.05917(13) 0.0311(7) Uani 1 1 d . . .
O3 O 0.43289(19) 0.71743(13) 0.10048(13) 0.0288(7) Uani 1 1 d . . .
Cl1 Cl 0.32154(8) 0.71623(5) 0.24246(5) 0.0342(3) Uani 1 1 d . . .
P1 P 0.25252(8) 0.56227(5) 0.27603(6) 0.0270(3) Uani 1 1 d . . .
C1 C 0.3454(3) 0.5458(2) 0.1611(2) 0.0335(11) Uani 1 1 d . . .
C2 C 0.4606(3) 0.5562(3) 0.2084(2) 0.0578(16) Uani 1 1 d . . .
H2A H 0.5017 0.5690 0.1794 0.087 Uiso 1 1 calc R . .
H2B H 0.4889 0.5178 0.2327 0.087 Uiso 1 1 calc R . .
H2C H 0.4634 0.5884 0.2428 0.087 Uiso 1 1 calc R . .
C3 C 0.3408(4) 0.4972(2) 0.1029(3) 0.0616(17) Uani 1 1 d . . .
H3A H 0.2696 0.4944 0.0701 0.092 Uiso 1 1 calc R . .
H3B H 0.3624 0.4568 0.1245 0.092 Uiso 1 1 calc R . .
H3C H 0.3874 0.5099 0.0778 0.092 Uiso 1 1 calc R . .
C4 C 0.2768(3) 0.51876(19) 0.2026(2) 0.0314(10) Uani 1 1 d . . .
H4A H 0.3079 0.4787 0.2220 0.038 Uiso 1 1 calc R . .
H4B H 0.2079 0.5095 0.1678 0.038 Uiso 1 1 calc R . .
C5 C 0.1796(3) 0.5009(2) 0.3056(2) 0.0302(10) Uani 1 1 d . . .
C6 C 0.2011(3) 0.4889(2) 0.3774(2) 0.0386(12) Uani 1 1 d . . .
H6 H 0.2501 0.5136 0.4112 0.046 Uiso 1 1 calc R . .
C7 C 0.1501(4) 0.4402(2) 0.3994(3) 0.0468(13) Uani 1 1 d . . .
H7 H 0.1657 0.4326 0.4478 0.056 Uiso 1 1 calc R . .
C8 C 0.0774(4) 0.4036(2) 0.3511(3) 0.0481(14) Uani 1 1 d . . .
H8 H 0.0448 0.3706 0.3664 0.058 Uiso 1 1 calc R . .
C9 C 0.0529(3) 0.4153(2) 0.2803(3) 0.0499(14) Uani 1 1 d . . .
H9 H 0.0029 0.3905 0.2472 0.060 Uiso 1 1 calc R . .
C10 C 0.1022(3) 0.4643(2) 0.2572(2) 0.0430(13) Uani 1 1 d . . .
H10 H 0.0830 0.4728 0.2087 0.052 Uiso 1 1 calc R . .
C11 C 0.3773(3) 0.5636(2) 0.3500(2) 0.0306(11) Uani 1 1 d . . .
C12 C 0.4474(4) 0.5135(2) 0.3668(3) 0.0487(13) Uani 1 1 d . . .
H12 H 0.4313 0.4770 0.3397 0.058 Uiso 1 1 calc R . .
C13 C 0.5414(4) 0.5175(3) 0.4240(3) 0.0633(16) Uani 1 1 d . . .
H13 H 0.5891 0.4841 0.4345 0.076 Uiso 1 1 calc R . .
C14 C 0.5636(4) 0.5711(3) 0.4651(3) 0.0695(17) Uani 1 1 d . . .
H14 H 0.6266 0.5737 0.5034 0.083 Uiso 1 1 calc R . .
C15 C 0.4949(4) 0.6204(3) 0.4505(3) 0.0609(15) Uani 1 1 d . . .
H15 H 0.5100 0.6560 0.4792 0.073 Uiso 1 1 calc R . .
C16 C 0.4021(4) 0.6170(2) 0.3923(2) 0.0430(12) Uani 1 1 d . . .
H16 H 0.3558 0.6511 0.3816 0.052 Uiso 1 1 calc R . .
C17 C 0.0789(3) 0.7515(2) 0.0205(2) 0.0299(11) Uani 1 1 d . . .
C18 C -0.0066(3) 0.7107(2) -0.0145(2) 0.0302(11) Uani 1 1 d . . .
C19 C -0.1040(3) 0.7380(3) -0.0509(2) 0.0415(13) Uani 1 1 d . . .
H19 H -0.1611 0.7119 -0.0736 0.050 Uiso 1 1 calc R . .
C20 C -0.1194(4) 0.8023(3) -0.0548(2) 0.0442(13) Uani 1 1 d . . .
H20 H -0.1863 0.8189 -0.0785 0.053 Uiso 1 1 calc R . .
C21 C -0.0356(3) 0.8411(2) -0.0236(2) 0.0383(12) Uani 1 1 d . . .
H21 H -0.0462 0.8844 -0.0278 0.046 Uiso 1 1 calc R . .
C22 C 0.0657(3) 0.8185(2) 0.0146(2) 0.0312(11) Uani 1 1 d . . .
C23 C 0.0052(3) 0.6386(2) -0.0128(2) 0.0387(12) Uani 1 1 d . . .
C24 C 0.0913(4) 0.6187(2) -0.0441(2) 0.0536(14) Uani 1 1 d . . .
H24A H 0.0752 0.6361 -0.0911 0.080 Uiso 1 1 calc R . .
H24B H 0.0933 0.5736 -0.0467 0.080 Uiso 1 1 calc R . .
H24C H 0.1591 0.6339 -0.0141 0.080 Uiso 1 1 calc R . .
C25 C 0.0294(3) 0.6128(2) 0.0631(2) 0.0455(13) Uani 1 1 d . . .
H25A H 0.0891 0.6347 0.0951 0.068 Uiso 1 1 calc R . .
H25B H 0.0453 0.5688 0.0637 0.068 Uiso 1 1 calc R . .
H25C H -0.0312 0.6188 0.0779 0.068 Uiso 1 1 calc R . .
C26 C -0.0969(4) 0.6058(3) -0.0590(3) 0.0621(15) Uani 1 1 d . . .
H26A H -0.1533 0.6152 -0.0409 0.093 Uiso 1 1 calc R . .
H26B H -0.0857 0.5612 -0.0578 0.093 Uiso 1 1 calc R . .
H26C H -0.1156 0.6205 -0.1073 0.093 Uiso 1 1 calc R . .
C27 C 0.1576(3) 0.8645(2) 0.0469(2) 0.0341(11) Uani 1 1 d . . .
C28 C 0.2481(3) 0.8515(2) 0.0164(2) 0.0419(12) Uani 1 1 d . . .
H28A H 0.2206 0.8536 -0.0347 0.063 Uiso 1 1 calc R . .
H28B H 0.2769 0.8104 0.0309 0.063 Uiso 1 1 calc R . .
H28C H 0.3028 0.8825 0.0342 0.063 Uiso 1 1 calc R . .
C29 C 0.2010(3) 0.8595(2) 0.1289(2) 0.0391(12) Uani 1 1 d . . .
H29A H 0.2620 0.8861 0.1473 0.059 Uiso 1 1 calc R . .
H29B H 0.2205 0.8167 0.1425 0.059 Uiso 1 1 calc R . .
H29C H 0.1473 0.8726 0.1480 0.059 Uiso 1 1 calc R . .
C30 C 0.1245(4) 0.9331(2) 0.0294(3) 0.0497(14) Uani 1 1 d . . .
H30A H 0.0964 0.9384 -0.0213 0.074 Uiso 1 1 calc R . .
H30B H 0.1851 0.9599 0.0488 0.074 Uiso 1 1 calc R . .
H30C H 0.0713 0.9440 0.0499 0.074 Uiso 1 1 calc R . .
C31 C 0.5216(3) 0.7339(2) 0.0857(2) 0.0313(11) Uani 1 1 d . . .
C32 C 0.5343(3) 0.7128(2) 0.0213(2) 0.0354(11) Uani 1 1 d . . .
C33 C 0.6272(4) 0.7310(2) 0.0092(3) 0.0462(14) Uani 1 1 d . . .
H33 H 0.6382 0.7176 -0.0322 0.055 Uiso 1 1 calc R . .
C34 C 0.7020(4) 0.7678(3) 0.0560(3) 0.0522(15) Uani 1 1 d . . .
H34 H 0.7627 0.7789 0.0459 0.063 Uiso 1 1 calc R . .
C35 C 0.6888(3) 0.7887(2) 0.1179(2) 0.0430(12) Uani 1 1 d . . .
H35 H 0.7405 0.8139 0.1492 0.052 Uiso 1 1 calc R . .
C36 C 0.5982(3) 0.7724(2) 0.1344(2) 0.0339(11) Uani 1 1 d . . .
C37 C 0.5885(3) 0.7954(2) 0.2053(2) 0.0368(11) Uani 1 1 d . . .
C38 C 0.5911(3) 0.7389(2) 0.2538(2) 0.0416(12) Uani 1 1 d . . .
H38A H 0.5394 0.7084 0.2281 0.062 Uiso 1 1 calc R . .
H38B H 0.5752 0.7526 0.2950 0.062 Uiso 1 1 calc R . .
H38C H 0.6603 0.7201 0.2685 0.062 Uiso 1 1 calc R . .
C39 C 0.4866(3) 0.8352(2) 0.1911(2) 0.0449(12) Uani 1 1 d . . .
H39A H 0.4924 0.8729 0.1662 0.067 Uiso 1 1 calc R . .
H39B H 0.4779 0.8459 0.2357 0.067 Uiso 1 1 calc R . .
H39C H 0.4264 0.8113 0.1626 0.067 Uiso 1 1 calc R . .
C40 C 0.6798(3) 0.8382(2) 0.2474(3) 0.0544(14) Uani 1 1 d . . .
H40A H 0.7444 0.8144 0.2633 0.082 Uiso 1 1 calc R . .
H40B H 0.6653 0.8551 0.2879 0.082 Uiso 1 1 calc R . .
H40C H 0.6869 0.8720 0.2174 0.082 Uiso 1 1 calc R . .
C41 C 0.4536(4) 0.6705(2) -0.0320(2) 0.0391(12) Uani 1 1 d . . .
C42 C 0.4431(4) 0.6072(2) 0.0016(2) 0.0497(13) Uani 1 1 d . . .
H42A H 0.5099 0.5855 0.0154 0.075 Uiso 1 1 calc R . .
H42B H 0.3901 0.5822 -0.0324 0.075 Uiso 1 1 calc R . .
H42C H 0.4228 0.6141 0.0429 0.075 Uiso 1 1 calc R . .
C43 C 0.3448(3) 0.7029(2) -0.0618(2) 0.0488(14) Uani 1 1 d . . .
H43A H 0.3194 0.7128 -0.0234 0.073 Uiso 1 1 calc R . .
H43B H 0.2956 0.6753 -0.0948 0.073 Uiso 1 1 calc R . .
H43C H 0.3517 0.7410 -0.0859 0.073 Uiso 1 1 calc R . .
C44 C 0.4850(4) 0.6554(3) -0.0985(2) 0.0658(17) Uani 1 1 d . . .
H44A H 0.4878 0.6937 -0.1234 0.099 Uiso 1 1 calc R . .
H44B H 0.4333 0.6277 -0.1296 0.099 Uiso 1 1 calc R . .
H44C H 0.5533 0.6355 -0.0838 0.099 Uiso 1 1 calc R . .
C45 C 0.0657(3) 0.6442(2) 0.3097(2) 0.0353(12) Uani 1 1 d . . .
H45 H 0.0772 0.6123 0.3470 0.042 Uiso 1 1 calc R . .
C46 C 0.0135(3) 0.6319(2) 0.2373(2) 0.0351(11) Uani 1 1 d . . .
H46 H -0.0135 0.5901 0.2194 0.042 Uiso 1 1 calc R . .
C47 C -0.0430(3) 0.6924(2) 0.2043(2) 0.0421(12) Uani 1 1 d . . .
H47 H -0.0999 0.6891 0.1581 0.051 Uiso 1 1 calc R . .
C48 C 0.0517(3) 0.7339(2) 0.2083(2) 0.0375(12) Uani 1 1 d . . .
H48 H 0.0536 0.7617 0.1694 0.045 Uiso 1 1 calc R . .
C49 C 0.1028(3) 0.7471(2) 0.2784(2) 0.0392(12) Uani 1 1 d . . .
H49 H 0.1440 0.7856 0.2950 0.047 Uiso 1 1 calc R . .
C50 C 0.0404(3) 0.7136(2) 0.3201(2) 0.0423(13) Uani 1 1 d . . .
H50 H 0.0525 0.7278 0.3691 0.051 Uiso 1 1 calc R . .
C51 C -0.0717(3) 0.7194(2) 0.2673(2) 0.0501(14) Uani 1 1 d . . .
H51A H -0.0962 0.7626 0.2597 0.060 Uiso 1 1 calc R . .
H51B H -0.1224 0.6937 0.2800 0.060 Uiso 1 1 calc R . .
C53 C 0.2452(4) 0.0510(3) 0.2640(3) 0.0615(16) Uani 1 1 d . . .
C54 C 0.2722(4) 0.0951(3) 0.3179(4) 0.0679(17) Uani 1 1 d . . .
H54 H 0.2969 0.1344 0.3102 0.082 Uiso 1 1 calc R . .
C55 C 0.2628(4) 0.0811(3) 0.3839(4) 0.0752(19) Uani 1 1 d . . .
H55 H 0.2828 0.1108 0.4204 0.090 Uiso 1 1 calc R . .
C56 C 0.2253(5) 0.0255(4) 0.3951(3) 0.079(2) Uani 1 1 d . . .
H56 H 0.2165 0.0164 0.4384 0.095 Uiso 1 1 calc R . .
C57 C 0.2004(5) -0.0175(3) 0.3416(4) 0.091(2) Uani 1 1 d . . .
H57 H 0.1764 -0.0569 0.3497 0.109 Uiso 1 1 calc R . .
C58 C 0.2091(5) -0.0055(3) 0.2766(3) 0.080(2) Uani 1 1 d . . .
H58 H 0.1902 -0.0360 0.2411 0.096 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
C52 C53 1.497(7) . ?
Rh1 C45 2.093(3) . ?
Rh1 C46 2.108(4) . ?
Rh1 C49 2.196(4) . ?
Rh1 C48 2.213(4) . ?
Rh1 P1 2.3141(12) . ?
Rh1 Cl1 2.4221(10) . ?
Sc1 O1 1.880(3) . ?
Sc1 O3 1.924(2) . ?
Sc1 O2 1.936(3) . ?
Sc1 Cl1 2.4792(12) . ?
O1 C1 1.396(5) . ?
O2 C17 1.355(5) . ?
O3 C31 1.362(4) . ?
P1 C11 1.820(4) . ?
P1 C5 1.841(4) . ?
P1 C4 1.849(4) . ?
C1 C2 1.531(6) . ?
C1 C4 1.537(5) . ?
C1 C3 1.539(6) . ?
C5 C6 1.385(5) . ?
C5 C10 1.391(6) . ?
C6 C7 1.389(6) . ?
C7 C8 1.361(6) . ?
C8 C9 1.358(6) . ?
C9 C10 1.392(6) . ?
C11 C12 1.384(6) . ?
C11 C16 1.387(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.376(7) . ?
C14 C15 1.360(7) . ?
C15 C16 1.388(6) . ?
C17 C18 1.419(6) . ?
C17 C22 1.436(6) . ?
C18 C19 1.388(6) . ?
C18 C23 1.541(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.365(6) . ?
C21 C22 1.398(5) . ?
C22 C27 1.535(6) . ?
C23 C25 1.536(5) . ?
C23 C26 1.537(6) . ?
C23 C24 1.544(5) . ?
C27 C30 1.528(6) . ?
C27 C29 1.543(5) . ?
C27 C28 1.551(5) . ?
C31 C36 1.412(6) . ?
C31 C32 1.421(5) . ?
C32 C33 1.399(5) . ?
C32 C41 1.527(6) . ?
C33 C34 1.363(6) . ?
C34 C35 1.377(6) . ?
C35 C36 1.402(5) . ?
C36 C37 1.541(5) . ?
C37 C40 1.530(6) . ?
C37 C38 1.534(6) . ?
C37 C39 1.549(5) . ?
C41 C42 1.532(6) . ?
C41 C43 1.540(6) . ?
C41 C44 1.551(5) . ?
C45 C46 1.400(5) . ?
C45 C50 1.543(6) . ?
C46 C47 1.525(6) . ?
C47 C48 1.526(6) . ?
C47 C51 1.542(5) . ?
C48 C49 1.362(6) . ?
C49 C50 1.536(5) . ?
C50 C51 1.522(6) . ?
C53 C58 1.349(7) . ?
C53 C54 1.379(7) . ?
C54 C55 1.394(7) . ?
C55 C56 1.332(8) . ?
C56 C57 1.357(8) . ?
C57 C58 1.362(7) . ?

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
C45 Rh1 C46 38.95(15) . . ?
C45 Rh1 C49 67.12(17) . . ?
C46 Rh1 C49 78.67(17) . . ?
C45 Rh1 C48 78.92(16) . . ?
C46 Rh1 C48 65.70(17) . . ?
C49 Rh1 C48 35.97(15) . . ?
C45 Rh1 P1 96.73(13) . . ?
C46 Rh1 P1 99.31(13) . . ?
C49 Rh1 P1 156.99(12) . . ?
C48 Rh1 P1 161.08(13) . . ?
C45 Rh1 Cl1 149.13(13) . . ?
C46 Rh1 Cl1 160.90(13) . . ?
C49 Rh1 Cl1 91.28(12) . . ?
C48 Rh1 Cl1 96.69(11) . . ?
P1 Rh1 Cl1 96.20(4) . . ?
O1 Sc1 O3 112.61(12) . . ?
O1 Sc1 O2 114.50(13) . . ?
O3 Sc1 O2 116.59(11) . . ?
O1 Sc1 Cl1 95.80(9) . . ?
O3 Sc1 Cl1 109.53(9) . . ?
O2 Sc1 Cl1 105.31(8) . . ?
C1 O1 Sc1 152.3(3) . . ?
C17 O2 Sc1 176.5(2) . . ?
C31 O3 Sc1 176.9(3) . . ?
Rh1 Cl1 Sc1 101.17(4) . . ?
C11 P1 C5 101.21(19) . . ?
C11 P1 C4 106.88(18) . . ?
C5 P1 C4 98.65(18) . . ?
C11 P1 Rh1 112.72(16) . . ?
C5 P1 Rh1 115.41(13) . . ?
C4 P1 Rh1 119.64(14) . . ?
O1 C1 C2 109.4(4) . . ?
O1 C1 C4 109.8(3) . . ?
C2 C1 C4 112.6(3) . . ?
O1 C1 C3 109.3(4) . . ?
C2 C1 C3 109.8(4) . . ?
C4 C1 C3 105.8(3) . . ?
C1 C4 P1 122.2(3) . . ?
C6 C5 C10 117.4(4) . . ?
C6 C5 P1 120.8(3) . . ?
C10 C5 P1 121.8(3) . . ?
C5 C6 C7 120.5(5) . . ?
C8 C7 C6 121.0(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C9 C10 120.2(5) . . ?
C5 C10 C9 121.0(4) . . ?
C12 C11 C16 118.6(4) . . ?
C12 C11 P1 123.2(4) . . ?
C16 C11 P1 118.2(3) . . ?
C11 C12 C13 120.4(5) . . ?
C14 C13 C12 119.6(5) . . ?
C15 C14 C13 121.0(5) . . ?
C14 C15 C16 119.4(5) . . ?
C11 C16 C15 120.9(5) . . ?
O2 C17 C18 119.9(4) . . ?
O2 C17 C22 119.5(4) . . ?
C18 C17 C22 120.6(4) . . ?
C19 C18 C17 117.6(4) . . ?
C19 C18 C23 119.9(4) . . ?
C17 C18 C23 122.5(4) . . ?
C20 C19 C18 122.6(5) . . ?
C21 C20 C19 119.3(5) . . ?
C20 C21 C22 122.6(5) . . ?
C21 C22 C17 117.2(4) . . ?
C21 C22 C27 120.2(4) . . ?
C17 C22 C27 122.6(4) . . ?
C25 C23 C26 106.2(4) . . ?
C25 C23 C18 111.3(3) . . ?
C26 C23 C18 112.0(4) . . ?
C25 C23 C24 111.1(4) . . ?
C26 C23 C24 105.5(4) . . ?
C18 C23 C24 110.5(3) . . ?
C30 C27 C22 112.5(4) . . ?
C30 C27 C29 106.5(4) . . ?
C22 C27 C29 111.3(3) . . ?
C30 C27 C28 106.6(3) . . ?
C22 C27 C28 110.2(3) . . ?
C29 C27 C28 109.6(3) . . ?
O3 C31 C36 119.1(3) . . ?
O3 C31 C32 119.3(4) . . ?
C36 C31 C32 121.6(3) . . ?
C33 C32 C31 116.7(4) . . ?
C33 C32 C41 120.4(4) . . ?
C31 C32 C41 122.9(3) . . ?
C34 C33 C32 122.3(4) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C36 120.7(4) . . ?
C35 C36 C31 118.0(4) . . ?
C35 C36 C37 118.8(4) . . ?
C31 C36 C37 123.2(3) . . ?
C40 C37 C38 106.1(4) . . ?
C40 C37 C36 113.2(3) . . ?
C38 C37 C36 109.7(4) . . ?
C40 C37 C39 105.5(4) . . ?
C38 C37 C39 112.1(3) . . ?
C36 C37 C39 110.2(4) . . ?
C32 C41 C42 111.2(4) . . ?
C32 C41 C43 111.2(4) . . ?
C42 C41 C43 110.4(4) . . ?
C32 C41 C44 112.6(4) . . ?
C42 C41 C44 106.3(4) . . ?
C43 C41 C44 104.8(4) . . ?
C46 C45 C50 105.1(4) . . ?
C46 C45 Rh1 71.1(2) . . ?
C50 C45 Rh1 97.9(3) . . ?
C45 C46 C47 106.9(4) . . ?
C45 C46 Rh1 69.9(2) . . ?
C47 C46 Rh1 99.0(3) . . ?
C46 C47 C48 100.5(3) . . ?
C46 C47 C51 100.8(3) . . ?
C48 C47 C51 99.8(4) . . ?
C49 C48 C47 107.2(4) . . ?
C49 C48 Rh1 71.4(3) . . ?
C47 C48 Rh1 94.7(3) . . ?
C48 C49 C50 106.3(4) . . ?
C48 C49 Rh1 72.7(3) . . ?
C50 C49 Rh1 94.0(3) . . ?
C51 C50 C49 100.2(4) . . ?
C51 C50 C45 101.3(4) . . ?
C49 C50 C45 100.8(3) . . ?
C50 C51 C47 94.3(3) . . ?
C58 C53 C54 118.4(5) . . ?
C58 C53 C52 118.9(6) . . ?
C54 C53 C52 122.6(6) . . ?
C53 C54 C55 120.5(6) . . ?
C56 C55 C54 120.2(6) . . ?
C55 C56 C57 118.4(6) . . ?
C56 C57 C58 122.8(6) . . ?
C53 C58 C57 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1527352'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H66 O4 P Sc'
_chemical_formula_weight         903.04

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   14.4995(7)
_cell_length_b                   14.6904(8)
_cell_length_c                   24.1181(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.068(2)
_cell_angle_gamma                90.00
_cell_volume                     5136.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      0.912
_cell_measurement_theta_max      0.957

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction '
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            168864
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.56
_reflns_number_total             11864
_reflns_number_gt                9626
_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)+(0.0612P)²+5.0721P] 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_number_reflns         11847
_refine_ls_number_parameters     560
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.110
_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
Sc1 Sc 0.20338(2) 0.19261(2) 0.313443(14) 0.01875(9) Uani 1 1 d . . .
O1 O 0.19013(10) 0.07688(10) 0.27866(6) 0.0273(3) Uani 1 1 d . . .
O2 O 0.09579(9) 0.25484(9) 0.34224(6) 0.0213(3) Uani 1 1 d . . .
O3 O 0.30525(9) 0.17917(10) 0.36623(6) 0.0228(3) Uani 1 1 d . . .
O4 O 0.22756(10) 0.25953(10) 0.24345(6) 0.0254(3) Uani 1 1 d . . .
P1 P 0.21451(3) 0.16337(3) 0.14999(2) 0.02014(11) Uani 1 1 d . . .
C1 C 0.19004(16) 0.01713(14) 0.23385(8) 0.0268(4) Uani 1 1 d . . .
C2 C 0.1218(2) -0.05997(16) 0.24456(10) 0.0412(6) Uani 1 1 d . . .
H2A H 0.1416 -0.0936 0.2768 0.062 Uiso 1 1 calc R . .
H2B H 0.1192 -0.0998 0.2130 0.062 Uiso 1 1 calc R . .
H2C H 0.0617 -0.0349 0.2506 0.062 Uiso 1 1 calc R . .
C3 C 0.28645(19) -0.02279(17) 0.22746(11) 0.0411(6) Uani 1 1 d . . .
H3A H 0.3286 0.0248 0.2178 0.062 Uiso 1 1 calc R . .
H3B H 0.2851 -0.0681 0.1988 0.062 Uiso 1 1 calc R . .
H3C H 0.3062 -0.0501 0.2618 0.062 Uiso 1 1 calc R . .
C4 C 0.15339(14) 0.06833(14) 0.18163(8) 0.0239(4) Uani 1 1 d . . .
H4A H 0.0924 0.0906 0.1905 0.029 Uiso 1 1 calc R . .
H4B H 0.1448 0.0228 0.1528 0.029 Uiso 1 1 calc R . .
C5 C 0.28720(13) 0.12397(14) 0.09520(8) 0.0218(4) Uani 1 1 d . . .
C6 C 0.30639(16) 0.03206(15) 0.08771(9) 0.0295(5) Uani 1 1 d . . .
H6 H 0.2828 -0.0110 0.1119 0.035 Uiso 1 1 calc R . .
C7 C 0.36078(17) 0.00479(16) 0.04401(10) 0.0353(5) Uani 1 1 d . . .
H7 H 0.3740 -0.0566 0.0391 0.042 Uiso 1 1 calc R . .
C8 C 0.39527(15) 0.06840(16) 0.00794(9) 0.0308(5) Uani 1 1 d . . .
H8 H 0.4314 0.0496 -0.0214 0.037 Uiso 1 1 calc R . .
C9 C 0.37671(14) 0.15983(16) 0.01501(8) 0.0272(4) Uani 1 1 d . . .
H9 H 0.4003 0.2024 -0.0095 0.033 Uiso 1 1 calc R . .
C10 C 0.32298(14) 0.18779(14) 0.05854(8) 0.0242(4) Uani 1 1 d . . .
H10 H 0.3106 0.2494 0.0634 0.029 Uiso 1 1 calc R . .
C11 C 0.12323(13) 0.22817(14) 0.11727(8) 0.0231(4) Uani 1 1 d . . .
C12 C 0.09370(15) 0.20407(15) 0.06388(9) 0.0280(4) Uani 1 1 d . . .
H12 H 0.1256 0.1597 0.0445 0.034 Uiso 1 1 calc R . .
C13 C 0.01762(15) 0.24543(17) 0.03959(10) 0.0335(5) Uani 1 1 d . . .
H13 H -0.0018 0.2291 0.0040 0.040 Uiso 1 1 calc R . .
C14 C -0.02949(16) 0.31125(17) 0.06858(11) 0.0384(5) Uani 1 1 d . . .
H14 H -0.0806 0.3396 0.0523 0.046 Uiso 1 1 calc R . .
C15 C -0.00114(17) 0.33525(17) 0.12167(11) 0.0400(6) Uani 1 1 d . . .
H15 H -0.0335 0.3795 0.1409 0.048 Uiso 1 1 calc R . .
C16 C 0.07501(16) 0.29393(16) 0.14654(10) 0.0320(5) Uani 1 1 d . . .
H16 H 0.0936 0.3100 0.1823 0.038 Uiso 1 1 calc R . .
C17 C 0.02451(13) 0.29373(13) 0.36737(8) 0.0196(4) Uani 1 1 d . . .
C18 C -0.06210(13) 0.24801(14) 0.36812(8) 0.0239(4) Uani 1 1 d . . .
C19 C -0.13198(14) 0.28580(16) 0.39954(9) 0.0304(5) Uani 1 1 d . . .
H19 H -0.1881 0.2555 0.4016 0.036 Uiso 1 1 calc R . .
C20 C -0.12043(15) 0.36687(17) 0.42775(9) 0.0323(5) Uani 1 1 d . . .
H20 H -0.1671 0.3892 0.4499 0.039 Uiso 1 1 calc R . .
C21 C -0.03882(15) 0.41445(15) 0.42274(9) 0.0290(4) Uani 1 1 d . . .
H21 H -0.0326 0.4705 0.4403 0.035 Uiso 1 1 calc R . .
C22 C 0.03453(13) 0.38104(13) 0.39212(8) 0.0221(4) Uani 1 1 d . . .
C23 C -0.07873(14) 0.16054(15) 0.33463(10) 0.0312(5) Uani 1 1 d . . .
C24 C -0.02192(18) 0.08102(16) 0.35838(12) 0.0431(6) Uani 1 1 d . . .
H24A H 0.0426 0.0953 0.3566 0.065 Uiso 1 1 calc R . .
H24B H -0.0345 0.0271 0.3371 0.065 Uiso 1 1 calc R . .
H24C H -0.0383 0.0709 0.3963 0.065 Uiso 1 1 calc R . .
C25 C -0.18033(17) 0.1306(2) 0.33614(14) 0.0504(7) Uani 1 1 d . . .
H25A H -0.1962 0.1159 0.3736 0.076 Uiso 1 1 calc R . .
H25B H -0.1891 0.0779 0.3131 0.076 Uiso 1 1 calc R . .
H25C H -0.2190 0.1792 0.3228 0.076 Uiso 1 1 calc R . .
C26 C -0.05672(17) 0.17653(17) 0.27313(10) 0.0370(5) Uani 1 1 d . . .
H26A H -0.0954 0.2242 0.2586 0.056 Uiso 1 1 calc R . .
H26B H -0.0678 0.1215 0.2526 0.056 Uiso 1 1 calc R . .
H26C H 0.0068 0.1938 0.2700 0.056 Uiso 1 1 calc R . .
C27 C 0.12230(14) 0.43807(14) 0.38525(9) 0.0268(4) Uani 1 1 d . . .
C28 C 0.14274(17) 0.45108(16) 0.32340(10) 0.0347(5) Uani 1 1 d . . .
H28A H 0.1494 0.3927 0.3061 0.052 Uiso 1 1 calc R . .
H28B H 0.1988 0.4851 0.3197 0.052 Uiso 1 1 calc R . .
H28C H 0.0928 0.4836 0.3058 0.052 Uiso 1 1 calc R . .
C29 C 0.20484(15) 0.39373(17) 0.41524(9) 0.0328(5) Uani 1 1 d . . .
H29A H 0.1931 0.3904 0.4542 0.049 Uiso 1 1 calc R . .
H29B H 0.2592 0.4295 0.4093 0.049 Uiso 1 1 calc R . .
H29C H 0.2139 0.3335 0.4009 0.049 Uiso 1 1 calc R . .
C30 C 0.1123(2) 0.53423(17) 0.40974(13) 0.0464(6) Uani 1 1 d . . .
H30A H 0.0604 0.5642 0.3925 0.070 Uiso 1 1 calc R . .
H30B H 0.1673 0.5686 0.4031 0.070 Uiso 1 1 calc R . .
H30C H 0.1029 0.5299 0.4489 0.070 Uiso 1 1 calc R . .
C31 C 0.37154(13) 0.16373(13) 0.40458(8) 0.0209(4) Uani 1 1 d . . .
C32 C 0.46124(13) 0.20047(14) 0.39722(8) 0.0239(4) Uani 1 1 d . . .
C33 C 0.52717(15) 0.18632(16) 0.43921(10) 0.0315(5) Uani 1 1 d . . .
H33 H 0.5860 0.2103 0.4351 0.038 Uiso 1 1 calc R . .
C34 C 0.50776(16) 0.13806(18) 0.48643(10) 0.0357(5) Uani 1 1 d . . .
H34 H 0.5524 0.1313 0.5143 0.043 Uiso 1 1 calc R . .
C35 C 0.42161(16) 0.09971(16) 0.49224(9) 0.0321(5) Uani 1 1 d . . .
H35 H 0.4096 0.0658 0.5239 0.039 Uiso 1 1 calc R . .
C36 C 0.35216(14) 0.11024(14) 0.45211(8) 0.0248(4) Uani 1 1 d . . .
C37 C 0.48675(14) 0.25016(16) 0.34367(9) 0.0300(5) Uani 1 1 d . . .
C38 C 0.47629(17) 0.18361(18) 0.29496(9) 0.0355(5) Uani 1 1 d . . .
H38A H 0.5192 0.1343 0.2998 0.053 Uiso 1 1 calc R . .
H38B H 0.4886 0.2148 0.2609 0.053 Uiso 1 1 calc R . .
H38C H 0.4145 0.1600 0.2937 0.053 Uiso 1 1 calc R . .
C39 C 0.42804(18) 0.33584(17) 0.33385(12) 0.0415(6) Uani 1 1 d . . .
H39A H 0.3640 0.3193 0.3317 0.062 Uiso 1 1 calc R . .
H39B H 0.4454 0.3641 0.2997 0.062 Uiso 1 1 calc R . .
H39C H 0.4380 0.3777 0.3640 0.062 Uiso 1 1 calc R . .
C40 C 0.58821(17) 0.2809(2) 0.34432(12) 0.0493(7) Uani 1 1 d . . .
H40A H 0.5978 0.3255 0.3729 0.074 Uiso 1 1 calc R . .
H40B H 0.6027 0.3070 0.3090 0.074 Uiso 1 1 calc R . .
H40C H 0.6274 0.2294 0.3514 0.074 Uiso 1 1 calc R . .
C41 C 0.25887(15) 0.06222(16) 0.45916(9) 0.0299(5) Uani 1 1 d . . .
C42 C 0.17972(15) 0.13159(18) 0.46184(10) 0.0356(5) Uani 1 1 d . . .
H42A H 0.1766 0.1657 0.4279 0.053 Uiso 1 1 calc R . .
H42B H 0.1906 0.1723 0.4924 0.053 Uiso 1 1 calc R . .
H42C H 0.1225 0.1001 0.4669 0.053 Uiso 1 1 calc R . .
C43 C 0.24380(18) -0.00608(16) 0.41174(10) 0.0381(5) Uani 1 1 d . . .
H43A H 0.1836 -0.0327 0.4144 0.057 Uiso 1 1 calc R . .
H43B H 0.2897 -0.0531 0.4143 0.057 Uiso 1 1 calc R . .
H43C H 0.2487 0.0248 0.3768 0.057 Uiso 1 1 calc R . .
C44 C 0.25505(19) 0.0072(2) 0.51360(11) 0.0456(6) Uani 1 1 d . . .
H44A H 0.1966 -0.0231 0.5157 0.068 Uiso 1 1 calc R . .
H44B H 0.2625 0.0477 0.5446 0.068 Uiso 1 1 calc R . .
H44C H 0.3037 -0.0371 0.5144 0.068 Uiso 1 1 calc R . .
C45 C 0.28478(14) 0.22995(13) 0.20203(8) 0.0222(4) Uani 1 1 d . . .
H45 H 0.3283 0.1870 0.2193 0.027 Uiso 1 1 calc R . .
C46 C 0.34191(13) 0.30546(13) 0.17728(8) 0.0218(4) Uani 1 1 d . . .
C47 C 0.43033(14) 0.28729(15) 0.15850(8) 0.0268(4) Uani 1 1 d . . .
H47 H 0.4520 0.2277 0.1583 0.032 Uiso 1 1 calc R . .
C48 C 0.48629(15) 0.35709(17) 0.14020(9) 0.0324(5) Uani 1 1 d . . .
H48 H 0.5454 0.3442 0.1281 0.039 Uiso 1 1 calc R . .
C49 C 0.45482(16) 0.44566(16) 0.13990(10) 0.0341(5) Uani 1 1 d . . .
H49 H 0.4922 0.4925 0.1274 0.041 Uiso 1 1 calc R . .
C50 C 0.36721(16) 0.46405(16) 0.15830(11) 0.0354(5) Uani 1 1 d . . .
H50 H 0.3456 0.5237 0.1581 0.042 Uiso 1 1 calc R . .
C51 C 0.31089(14) 0.39473(15) 0.17718(9) 0.0283(4) Uani 1 1 d . . .
H51 H 0.2522 0.4082 0.1898 0.034 Uiso 1 1 calc R . .
C52 C 0.2739(3) 0.7420(3) 0.47121(17) 0.0254(8) Uiso 0.50 1 d PD A 1
C53 C 0.3012(3) 0.7339(3) 0.41810(14) 0.0529(14) Uiso 0.50 1 d PGD A 1
C54 C 0.3717(3) 0.6716(3) 0.42831(13) 0.0504(15) Uiso 0.50 1 d PGD A 1
C55 C 0.4026(3) 0.6163(3) 0.38575(16) 0.0405(12) Uiso 0.50 1 d PG A 1
C56 C 0.3631(3) 0.6233(3) 0.33296(14) 0.0501(14) Uiso 0.50 1 d PG A 1
C57 C 0.2927(3) 0.6857(3) 0.32275(13) 0.0454(12) Uiso 0.50 1 d PG A 1
C58 C 0.2617(3) 0.7410(3) 0.36531(16) 0.0425(12) Uiso 0.50 1 d PGD A 1
C52A C 0.2738(18) 0.7559(19) 0.4438(7) 0.39(2) Uiso 0.50 1 d PD B 2
C53A C 0.3138(4) 0.7120(4) 0.4017(2) 0.081(2) Uiso 0.50 1 d PGD B 2
C54A C 0.3847(4) 0.6519(4) 0.41522(19) 0.0601(18) Uiso 0.50 1 d PGD B 2
C55A C 0.4193(4) 0.5940(4) 0.3751(2) 0.089(3) Uiso 0.50 1 d PG B 2
C56A C 0.3828(4) 0.5961(4) 0.3214(2) 0.081(2) Uiso 0.50 1 d PG B 2
C57A C 0.3119(4) 0.6562(4) 0.30782(19) 0.074(2) Uiso 0.50 1 d PG B 2
C58A C 0.2773(4) 0.7141(4) 0.3480(2) 0.073(2) Uiso 0.50 1 d PGD B 2


_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 O1 1.9039(15) . ?
Sc1 O3 1.9420(14) . ?
Sc1 O2 1.9474(13) . ?
Sc1 O4 1.9902(14) . ?
O1 C1 1.392(2) . ?
O2 C17 1.336(2) . ?
O3 C31 1.341(2) . ?
O4 C45 1.380(2) . ?
P1 C11 1.800(2) . ?
P1 C5 1.8011(19) . ?
P1 C4 1.828(2) . ?
P1 C45 1.877(2) . ?
C1 C3 1.526(3) . ?
C1 C2 1.529(3) . ?
C1 C4 1.552(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.395(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.377(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.382(3) . ?
C11 C16 1.392(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.380(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.383(4) . ?
C15 C16 1.387(3) . ?
C17 C22 1.421(3) . ?
C17 C18 1.424(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.534(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.395(3) . ?
C22 C27 1.535(3) . ?
C23 C24 1.534(3) . ?
C23 C25 1.539(3) . ?
C23 C26 1.541(3) . ?
C27 C29 1.532(3) . ?
C27 C28 1.538(3) . ?
C27 C30 1.539(3) . ?
C31 C36 1.422(3) . ?
C31 C32 1.422(3) . ?
C32 C33 1.395(3) . ?
C32 C37 1.535(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.392(3) . ?
C36 C41 1.538(3) . ?
C37 C38 1.534(3) . ?
C37 C39 1.535(3) . ?
C37 C40 1.539(3) . ?
C41 C43 1.534(3) . ?
C41 C42 1.537(3) . ?
C41 C44 1.543(3) . ?
C45 C46 1.514(3) . ?
C46 C51 1.386(3) . ?
C46 C47 1.393(3) . ?
C47 C48 1.385(3) . ?
C48 C49 1.379(3) . ?
C49 C50 1.380(3) . ?
C50 C51 1.387(3) . ?
C52 C53 1.353(5) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C52A C53A 1.344(13) . ?
C53A C54A 1.3900 . ?
C53A C58A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?

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
O1 Sc1 O3 105.51(6) . . ?
O1 Sc1 O2 120.09(6) . . ?
O3 Sc1 O2 114.74(6) . . ?
O1 Sc1 O4 94.89(6) . . ?
O3 Sc1 O4 117.55(6) . . ?
O2 Sc1 O4 103.04(6) . . ?
C1 O1 Sc1 154.64(13) . . ?
C17 O2 Sc1 173.77(13) . . ?
C31 O3 Sc1 174.97(13) . . ?
C45 O4 Sc1 125.17(12) . . ?
C11 P1 C5 106.49(9) . . ?
C11 P1 C4 103.22(9) . . ?
C5 P1 C4 110.83(9) . . ?
C11 P1 C45 113.77(9) . . ?
C5 P1 C45 109.89(9) . . ?
C4 P1 C45 112.34(9) . . ?
O1 C1 C3 109.45(18) . . ?
O1 C1 C2 109.09(17) . . ?
C3 C1 C2 109.2(2) . . ?
O1 C1 C4 108.65(16) . . ?
C3 C1 C4 113.86(18) . . ?
C2 C1 C4 106.44(18) . . ?
C1 C4 P1 123.19(15) . . ?
C6 C5 C10 119.49(18) . . ?
C6 C5 P1 121.90(15) . . ?
C10 C5 P1 118.59(15) . . ?
C7 C6 C5 119.8(2) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 C9 120.5(2) . . ?
C8 C9 C10 119.8(2) . . ?
C9 C10 C5 120.22(19) . . ?
C16 C11 C12 119.7(2) . . ?
C16 C11 P1 121.10(16) . . ?
C12 C11 P1 118.74(16) . . ?
C13 C12 C11 120.6(2) . . ?
C12 C13 C14 119.5(2) . . ?
C13 C14 C15 120.4(2) . . ?
C14 C15 C16 120.6(2) . . ?
C15 C16 C11 119.2(2) . . ?
O2 C17 C22 120.17(17) . . ?
O2 C17 C18 119.59(17) . . ?
C22 C17 C18 120.23(17) . . ?
C19 C18 C17 118.02(19) . . ?
C19 C18 C23 120.78(19) . . ?
C17 C18 C23 121.20(17) . . ?
C20 C19 C18 122.0(2) . . ?
C19 C20 C21 119.31(19) . . ?
C20 C21 C22 122.1(2) . . ?
C21 C22 C17 117.83(18) . . ?
C21 C22 C27 120.45(18) . . ?
C17 C22 C27 121.71(17) . . ?
C24 C23 C18 111.28(19) . . ?
C24 C23 C25 106.3(2) . . ?
C18 C23 C25 111.61(19) . . ?
C24 C23 C26 110.9(2) . . ?
C18 C23 C26 110.23(18) . . ?
C25 C23 C26 106.4(2) . . ?
C29 C27 C22 111.03(17) . . ?
C29 C27 C28 110.36(18) . . ?
C22 C27 C28 110.34(17) . . ?
C29 C27 C30 106.71(19) . . ?
C22 C27 C30 112.02(18) . . ?
C28 C27 C30 106.23(19) . . ?
O3 C31 C36 119.98(17) . . ?
O3 C31 C32 119.67(17) . . ?
C36 C31 C32 120.35(18) . . ?
C33 C32 C31 117.94(19) . . ?
C33 C32 C37 120.60(19) . . ?
C31 C32 C37 121.39(18) . . ?
C34 C33 C32 122.0(2) . . ?
C33 C34 C35 119.6(2) . . ?
C34 C35 C36 121.9(2) . . ?
C35 C36 C31 118.07(19) . . ?
C35 C36 C41 119.90(19) . . ?
C31 C36 C41 122.01(18) . . ?
C38 C37 C32 108.62(18) . . ?
C38 C37 C39 111.0(2) . . ?
C32 C37 C39 112.21(18) . . ?
C38 C37 C40 106.0(2) . . ?
C32 C37 C40 112.11(19) . . ?
C39 C37 C40 106.8(2) . . ?
C43 C41 C42 111.64(19) . . ?
C43 C41 C36 109.33(18) . . ?
C42 C41 C36 111.07(18) . . ?
C43 C41 C44 106.6(2) . . ?
C42 C41 C44 105.81(19) . . ?
C36 C41 C44 112.32(19) . . ?
O4 C45 C46 113.29(16) . . ?
O4 C45 P1 108.77(13) . . ?
C46 C45 P1 114.35(13) . . ?
C51 C46 C47 118.76(19) . . ?
C51 C46 C45 120.93(18) . . ?
C47 C46 C45 120.09(18) . . ?
C48 C47 C46 120.7(2) . . ?
C49 C48 C47 120.3(2) . . ?
C48 C49 C50 119.3(2) . . ?
C49 C50 C51 120.9(2) . . ?
C46 C51 C50 120.1(2) . . ?
C52 C53 C54 96.7(3) . . ?
C52 C53 C58 137.5(3) . . ?
C54 C53 C58 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C52A C53A C54A 117.1(8) . . ?
C52A C53A C58A 122.1(8) . . ?
C54A C53A C58A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C57A C58A C53A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_5042-2
_database_code_depnum_ccdc_archive 'CCDC 1533818'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H82 O4 P Sc'
_chemical_formula_weight         871.13

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   11.4591(11)
_cell_length_b                   23.029(2)
_cell_length_c                   19.604(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.734(3)
_cell_angle_gamma                90.00
_cell_volume                     5082.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            132345
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.63
_reflns_number_total             11829
_reflns_number_gt                8253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0969P)²+4.1616P] 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_number_reflns         11733
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Sc1 Sc 0.25766(4) 0.30500(2) 0.02022(2) 0.02330(13) Uani 1 1 d . . .
O1 O 0.25361(16) 0.38306(8) -0.00712(10) 0.0326(4) Uani 1 1 d . . .
O2 O 0.10471(15) 0.27363(7) 0.02774(8) 0.0244(4) Uani 1 1 d . . .
O3 O 0.38267(15) 0.28440(7) 0.09705(8) 0.0250(4) Uani 1 1 d . . .
O4 O 0.34260(16) 0.26777(9) -0.05875(9) 0.0323(4) Uani 1 1 d . . .
P1 P 0.05719(6) 0.38532(3) -0.14086(4) 0.03258(18) Uani 1 1 d . . .
C1 C 0.2426(2) 0.43693(12) -0.04238(15) 0.0332(6) Uani 1 1 d . . .
C2 C 0.2722(3) 0.48590(13) 0.01010(16) 0.0426(7) Uani 1 1 d . . .
H2A H 0.2186 0.4841 0.0436 0.064 Uiso 1 1 calc R . .
H2B H 0.2625 0.5233 -0.0141 0.064 Uiso 1 1 calc R . .
H2C H 0.3545 0.4818 0.0346 0.064 Uiso 1 1 calc R . .
C3 C 0.3300(3) 0.43693(14) -0.09213(16) 0.0414(7) Uani 1 1 d . . .
H3A H 0.4106 0.4305 -0.0660 0.062 Uiso 1 1 calc R . .
H3B H 0.3265 0.4744 -0.1160 0.062 Uiso 1 1 calc R . .
H3C H 0.3092 0.4058 -0.1264 0.062 Uiso 1 1 calc R . .
C4 C 0.1142(2) 0.44435(12) -0.07986(14) 0.0326(6) Uani 1 1 d . . .
H4A H 0.1076 0.4814 -0.1058 0.039 Uiso 1 1 calc R . .
H4B H 0.0627 0.4473 -0.0447 0.039 Uiso 1 1 calc R . .
C5 C 0.0575(3) 0.41423(12) -0.22788(15) 0.0352(6) Uani 1 1 d . . .
C6 C 0.0017(3) 0.38061(16) -0.28364(18) 0.0486(8) Uani 1 1 d . . .
H6 H -0.0351 0.3450 -0.2753 0.058 Uiso 1 1 calc R . .
C7 C -0.0003(3) 0.39898(19) -0.35166(18) 0.0579(10) Uani 1 1 d . . .
H7 H -0.0406 0.3763 -0.3893 0.070 Uiso 1 1 calc R . .
C8 C 0.0554(3) 0.44948(18) -0.36466(18) 0.0534(9) Uani 1 1 d . . .
H8 H 0.0544 0.4615 -0.4111 0.064 Uiso 1 1 calc R . .
C9 C 0.1124(3) 0.48247(15) -0.31056(17) 0.0498(8) Uani 1 1 d . . .
H9 H 0.1518 0.5172 -0.3195 0.060 Uiso 1 1 calc R . .
C10 C 0.1126(3) 0.46519(13) -0.24234(16) 0.0422(7) Uani 1 1 d . . .
H10 H 0.1513 0.4888 -0.2051 0.051 Uiso 1 1 calc R . .
C11 C -0.1011(2) 0.39093(11) -0.13654(14) 0.0317(6) Uani 1 1 d . . .
C12 C -0.1819(3) 0.42653(12) -0.17917(15) 0.0361(6) Uani 1 1 d . . .
H12 H -0.1565 0.4491 -0.2143 0.043 Uiso 1 1 calc R . .
C13 C -0.3000(3) 0.42924(13) -0.17062(16) 0.0416(7) Uani 1 1 d . . .
H13 H -0.3546 0.4537 -0.1997 0.050 Uiso 1 1 calc R . .
C14 C -0.3375(3) 0.39642(14) -0.12005(17) 0.0447(8) Uani 1 1 d . . .
H14 H -0.4183 0.3977 -0.1150 0.054 Uiso 1 1 calc R . .
C15 C -0.2583(3) 0.36186(14) -0.07685(16) 0.0414(7) Uani 1 1 d . . .
H15 H -0.2841 0.3399 -0.0414 0.050 Uiso 1 1 calc R . .
C16 C -0.1412(3) 0.35891(13) -0.08488(15) 0.0369(6) Uani 1 1 d . . .
H16 H -0.0872 0.3348 -0.0549 0.044 Uiso 1 1 calc R . .
C17 C 0.4733(2) 0.27139(11) 0.14950(12) 0.0247(5) Uani 1 1 d . . .
C18 C 0.5471(2) 0.31660(12) 0.18311(12) 0.0271(5) Uani 1 1 d . . .
C19 C 0.6438(2) 0.30092(13) 0.23456(13) 0.0339(6) Uani 1 1 d . . .
H19 H 0.6937 0.3305 0.2578 0.041 Uiso 1 1 calc R . .
C20 C 0.6684(2) 0.24379(14) 0.25239(14) 0.0382(7) Uani 1 1 d . . .
H20 H 0.7362 0.2342 0.2863 0.046 Uiso 1 1 calc R . .
C21 C 0.5943(2) 0.20070(13) 0.22070(14) 0.0347(6) Uani 1 1 d . . .
H21 H 0.6117 0.1615 0.2337 0.042 Uiso 1 1 calc R . .
C22 C 0.4948(2) 0.21272(12) 0.17027(13) 0.0278(5) Uani 1 1 d . . .
C23 C 0.5261(2) 0.38089(12) 0.16424(13) 0.0300(6) Uani 1 1 d . . .
C24 C 0.4014(3) 0.39975(13) 0.17353(16) 0.0378(6) Uani 1 1 d . . .
H24A H 0.3901 0.4410 0.1621 0.057 Uiso 1 1 calc R . .
H24B H 0.3929 0.3934 0.2218 0.057 Uiso 1 1 calc R . .
H24C H 0.3416 0.3769 0.1426 0.057 Uiso 1 1 calc R . .
C25 C 0.5458(3) 0.39167(12) 0.08994(14) 0.0339(6) Uani 1 1 d . . .
H25A H 0.6249 0.3778 0.0855 0.051 Uiso 1 1 calc R . .
H25B H 0.5398 0.4334 0.0798 0.051 Uiso 1 1 calc R . .
H25C H 0.4854 0.3708 0.0571 0.051 Uiso 1 1 calc R . .
C26 C 0.6133(3) 0.42112(14) 0.21166(16) 0.0419(7) Uani 1 1 d . . .
H26A H 0.6944 0.4133 0.2050 0.063 Uiso 1 1 calc R . .
H26B H 0.6078 0.4139 0.2602 0.063 Uiso 1 1 calc R . .
H26C H 0.5930 0.4617 0.1999 0.063 Uiso 1 1 calc R . .
C27 C 0.4124(2) 0.16229(11) 0.14056(14) 0.0320(6) Uani 1 1 d . . .
C28 C 0.4166(3) 0.15328(13) 0.06323(15) 0.0394(7) Uani 1 1 d . . .
H28A H 0.3645 0.1210 0.0449 0.059 Uiso 1 1 calc R . .
H28B H 0.4982 0.1444 0.0582 0.059 Uiso 1 1 calc R . .
H28C H 0.3899 0.1887 0.0373 0.059 Uiso 1 1 calc R . .
C29 C 0.2849(3) 0.17362(13) 0.15032(15) 0.0360(6) Uani 1 1 d . . .
H29A H 0.2354 0.1398 0.1345 0.054 Uiso 1 1 calc R . .
H29B H 0.2533 0.2078 0.1232 0.054 Uiso 1 1 calc R . .
H29C H 0.2842 0.1806 0.1996 0.054 Uiso 1 1 calc R . .
C30 C 0.4500(3) 0.10464(13) 0.17709(17) 0.0457(8) Uani 1 1 d . . .
H30A H 0.4489 0.1084 0.2268 0.069 Uiso 1 1 calc R . .
H30B H 0.5304 0.0947 0.1707 0.069 Uiso 1 1 calc R . .
H30C H 0.3947 0.0740 0.1571 0.069 Uiso 1 1 calc R . .
C31 C -0.0026(2) 0.25572(11) 0.03893(12) 0.0252(5) Uani 1 1 d . . .
C32 C -0.0543(2) 0.28206(12) 0.09123(13) 0.0295(5) Uani 1 1 d . . .
C33 C -0.1660(2) 0.26258(14) 0.10009(15) 0.0380(6) Uani 1 1 d . . .
H33 H -0.2016 0.2796 0.1354 0.046 Uiso 1 1 calc R . .
C34 C -0.2258(3) 0.21960(15) 0.05925(16) 0.0430(7) Uani 1 1 d . . .
H34 H -0.3022 0.2076 0.0660 0.052 Uiso 1 1 calc R . .
C35 C -0.1748(3) 0.19387(13) 0.00839(15) 0.0377(6) Uani 1 1 d . . .
H35 H -0.2166 0.1639 -0.0193 0.045 Uiso 1 1 calc R . .
C36 C -0.0636(2) 0.21066(11) -0.00339(13) 0.0292(5) Uani 1 1 d . . .
C37 C 0.0080(2) 0.33068(12) 0.13899(13) 0.0316(6) Uani 1 1 d . . .
C38 C 0.1241(2) 0.30802(13) 0.18281(14) 0.0346(6) Uani 1 1 d . . .
H38A H 0.1783 0.2962 0.1521 0.052 Uiso 1 1 calc R . .
H38B H 0.1070 0.2746 0.2102 0.052 Uiso 1 1 calc R . .
H38C H 0.1611 0.3388 0.2140 0.052 Uiso 1 1 calc R . .
C39 C 0.0308(3) 0.38406(13) 0.09632(15) 0.0385(6) Uani 1 1 d . . .
H39A H 0.0708 0.4142 0.1275 0.058 Uiso 1 1 calc R . .
H39B H -0.0451 0.3991 0.0711 0.058 Uiso 1 1 calc R . .
H39C H 0.0811 0.3730 0.0632 0.058 Uiso 1 1 calc R . .
C40 C -0.0689(3) 0.35220(16) 0.19029(16) 0.0461(8) Uani 1 1 d . . .
H40A H -0.0264 0.3828 0.2197 0.069 Uiso 1 1 calc R . .
H40B H -0.0855 0.3198 0.2195 0.069 Uiso 1 1 calc R . .
H40C H -0.1439 0.3677 0.1644 0.069 Uiso 1 1 calc R . .
C41 C -0.0112(2) 0.18073(12) -0.06109(14) 0.0325(6) Uani 1 1 d . . .
C42 C -0.0004(3) 0.22433(13) -0.11841(14) 0.0349(6) Uani 1 1 d . . .
H42A H -0.0795 0.2384 -0.1396 0.052 Uiso 1 1 calc R . .
H42B H 0.0363 0.2054 -0.1539 0.052 Uiso 1 1 calc R . .
H42C H 0.0490 0.2571 -0.0985 0.052 Uiso 1 1 calc R . .
C43 C 0.1094(3) 0.15324(12) -0.03196(15) 0.0359(6) Uani 1 1 d . . .
H43A H 0.1405 0.1342 -0.0696 0.054 Uiso 1 1 calc R . .
H43B H 0.1000 0.1244 0.0034 0.054 Uiso 1 1 calc R . .
H43C H 0.1649 0.1835 -0.0111 0.054 Uiso 1 1 calc R . .
C44 C -0.0908(3) 0.13097(15) -0.09590(18) 0.0507(8) Uani 1 1 d . . .
H44A H -0.1688 0.1465 -0.1170 0.076 Uiso 1 1 calc R . .
H44B H -0.1003 0.1018 -0.0609 0.076 Uiso 1 1 calc R . .
H44C H -0.0539 0.1130 -0.1319 0.076 Uiso 1 1 calc R . .
C45 C 0.4720(3) 0.27401(15) -0.04978(16) 0.0403(7) Uani 1 1 d . . .
H45A H 0.5117 0.2573 -0.0049 0.048 Uiso 1 1 calc R . .
H45B H 0.4946 0.3154 -0.0514 0.048 Uiso 1 1 calc R . .
C46 C 0.5053(3) 0.24128(19) -0.10902(19) 0.0594(10) Uani 1 1 d . . .
H46A H 0.5780 0.2576 -0.1222 0.071 Uiso 1 1 calc R . .
H46B H 0.5186 0.1997 -0.0974 0.071 Uiso 1 1 calc R . .
C47 C 0.4028(3) 0.2492(3) -0.1644(2) 0.0860(17) Uani 1 1 d . . .
H47A H 0.3966 0.2167 -0.1979 0.103 Uiso 1 1 calc R . .
H47B H 0.4098 0.2859 -0.1895 0.103 Uiso 1 1 calc R . .
C48 C 0.2961(3) 0.25073(15) -0.13084(14) 0.0427(7) Uani 1 1 d . . .
H48A H 0.2375 0.2794 -0.1540 0.051 Uiso 1 1 calc R . .
H48B H 0.2577 0.2121 -0.1328 0.051 Uiso 1 1 calc R . .
C49 C 0.2001(4) 0.44511(17) 0.3063(2) 0.0655(10) Uani 1 1 d . . .
H49A H 0.2398 0.4084 0.3217 0.098 Uiso 1 1 calc R . .
H49B H 0.2013 0.4511 0.2569 0.098 Uiso 1 1 calc R . .
H49C H 0.1176 0.4437 0.3132 0.098 Uiso 1 1 calc R . .
C50 C 0.2629(4) 0.49380(16) 0.34725(19) 0.0573(9) Uani 1 1 d . . .
H50A H 0.2236 0.5307 0.3303 0.069 Uiso 1 1 calc R . .
H50B H 0.3456 0.4954 0.3392 0.069 Uiso 1 1 calc R . .
C51 C 0.2653(3) 0.48889(16) 0.42411(19) 0.0552(9) Uani 1 1 d . . .
H51A H 0.1826 0.4890 0.4323 0.066 Uiso 1 1 calc R . .
H51B H 0.3013 0.4512 0.4406 0.066 Uiso 1 1 calc R . .
C52 C 0.3331(4) 0.53674(16) 0.46607(19) 0.0587(9) Uani 1 1 d . . .
H52A H 0.2922 0.5740 0.4528 0.070 Uiso 1 1 calc R . .
H52B H 0.4133 0.5392 0.4542 0.070 Uiso 1 1 calc R . .
C53 C 0.3464(5) 0.5288(2) 0.5444(2) 0.0769(13) Uani 1 1 d . . .
H53A H 0.2664 0.5288 0.5567 0.092 Uiso 1 1 calc R . .
H53B H 0.3827 0.4904 0.5573 0.092 Uiso 1 1 calc R . .
C54 C 0.4201(4) 0.5745(2) 0.5859(2) 0.0807(14) Uani 1 1 d . . .
H54A H 0.5033 0.5697 0.5814 0.121 Uiso 1 1 calc R . .
H54B H 0.4135 0.5708 0.6348 0.121 Uiso 1 1 calc R . .
H54C H 0.3920 0.6129 0.5687 0.121 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
Sc1 O1 1.8738(19) . ?
Sc1 O2 1.9266(17) . ?
Sc1 O3 1.9344(17) . ?
Sc1 O4 2.1542(19) . ?
O1 C1 1.414(3) . ?
O2 C31 1.353(3) . ?
O3 C17 1.352(3) . ?
O4 C45 1.468(3) . ?
O4 C48 1.468(3) . ?
P1 C5 1.832(3) . ?
P1 C11 1.837(3) . ?
P1 C4 1.847(3) . ?
C1 C2 1.521(4) . ?
C1 C3 1.523(4) . ?
C1 C4 1.527(4) . ?
C5 C10 1.387(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.395(5) . ?
C7 C8 1.373(6) . ?
C8 C9 1.367(5) . ?
C9 C10 1.395(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.398(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.377(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.381(4) . ?
C17 C22 1.419(4) . ?
C17 C18 1.423(4) . ?
C18 C19 1.399(4) . ?
C18 C23 1.534(4) . ?
C19 C20 1.377(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.391(4) . ?
C22 C27 1.541(4) . ?
C23 C25 1.535(4) . ?
C23 C24 1.536(4) . ?
C23 C26 1.541(4) . ?
C27 C29 1.531(4) . ?
C27 C30 1.532(4) . ?
C27 C28 1.540(4) . ?
C31 C32 1.413(4) . ?
C31 C36 1.428(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.546(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.380(5) . ?
C35 C36 1.391(4) . ?
C36 C41 1.539(4) . ?
C37 C38 1.534(4) . ?
C37 C39 1.536(4) . ?
C37 C40 1.538(4) . ?
C41 C42 1.529(4) . ?
C41 C43 1.531(4) . ?
C41 C44 1.542(4) . ?
C45 C46 1.493(4) . ?
C46 C47 1.455(5) . ?
C47 C48 1.492(5) . ?
C49 C50 1.485(5) . ?
C50 C51 1.506(5) . ?
C51 C52 1.503(5) . ?
C52 C53 1.526(5) . ?
C53 C54 1.492(7) . ?

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
O1 Sc1 O2 114.03(8) . . ?
O1 Sc1 O3 115.67(8) . . ?
O2 Sc1 O3 113.63(7) . . ?
O1 Sc1 O4 99.60(8) . . ?
O2 Sc1 O4 116.42(7) . . ?
O3 Sc1 O4 95.38(7) . . ?
C1 O1 Sc1 167.53(18) . . ?
C31 O2 Sc1 173.65(16) . . ?
C17 O3 Sc1 177.55(16) . . ?
C45 O4 C48 108.6(2) . . ?
C45 O4 Sc1 117.17(15) . . ?
C48 O4 Sc1 131.80(17) . . ?
C5 P1 C11 101.00(13) . . ?
C5 P1 C4 105.88(13) . . ?
C11 P1 C4 98.71(12) . . ?
O1 C1 C2 109.4(2) . . ?
O1 C1 C3 107.7(2) . . ?
C2 C1 C3 110.0(2) . . ?
O1 C1 C4 108.9(2) . . ?
C2 C1 C4 108.4(2) . . ?
C3 C1 C4 112.4(2) . . ?
C1 C4 P1 114.9(2) . . ?
C10 C5 C6 118.0(3) . . ?
C10 C5 P1 125.3(2) . . ?
C6 C5 P1 116.6(2) . . ?
C5 C6 C7 120.3(3) . . ?
C8 C7 C6 120.6(3) . . ?
C9 C8 C7 119.9(3) . . ?
C8 C9 C10 120.0(3) . . ?
C5 C10 C9 121.2(3) . . ?
C12 C11 C16 118.3(3) . . ?
C12 C11 P1 124.5(2) . . ?
C16 C11 P1 117.2(2) . . ?
C11 C12 C13 120.4(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C16 C11 120.9(3) . . ?
O3 C17 C22 119.8(2) . . ?
O3 C17 C18 119.7(2) . . ?
C22 C17 C18 120.5(2) . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 C23 119.4(2) . . ?
C17 C18 C23 122.8(2) . . ?
C20 C19 C18 121.8(3) . . ?
C21 C20 C19 119.6(3) . . ?
C20 C21 C22 122.2(3) . . ?
C21 C22 C17 118.0(2) . . ?
C21 C22 C27 118.8(2) . . ?
C17 C22 C27 123.2(2) . . ?
C18 C23 C25 109.9(2) . . ?
C18 C23 C24 110.6(2) . . ?
C25 C23 C24 111.8(2) . . ?
C18 C23 C26 112.3(2) . . ?
C25 C23 C26 106.3(2) . . ?
C24 C23 C26 105.7(2) . . ?
C29 C27 C30 106.3(2) . . ?
C29 C27 C28 110.6(2) . . ?
C30 C27 C28 106.6(2) . . ?
C29 C27 C22 110.9(2) . . ?
C30 C27 C22 112.2(2) . . ?
C28 C27 C22 110.1(2) . . ?
O2 C31 C32 120.2(2) . . ?
O2 C31 C36 119.3(2) . . ?
C32 C31 C36 120.5(2) . . ?
C33 C32 C31 118.0(2) . . ?
C33 C32 C37 119.2(2) . . ?
C31 C32 C37 122.8(2) . . ?
C34 C33 C32 121.9(3) . . ?
C33 C34 C35 119.9(3) . . ?
C34 C35 C36 121.7(3) . . ?
C35 C36 C31 118.0(2) . . ?
C35 C36 C41 119.5(2) . . ?
C31 C36 C41 122.5(2) . . ?
C38 C37 C39 111.1(2) . . ?
C38 C37 C40 106.6(2) . . ?
C39 C37 C40 105.9(2) . . ?
C38 C37 C32 110.3(2) . . ?
C39 C37 C32 110.8(2) . . ?
C40 C37 C32 111.9(2) . . ?
C42 C41 C43 110.8(2) . . ?
C42 C41 C36 110.0(2) . . ?
C43 C41 C36 111.1(2) . . ?
C42 C41 C44 106.6(2) . . ?
C43 C41 C44 106.0(2) . . ?
C36 C41 C44 112.2(2) . . ?
O4 C45 C46 104.9(2) . . ?
C47 C46 C45 103.2(3) . . ?
C46 C47 C48 106.8(3) . . ?
O4 C48 C47 104.5(3) . . ?
C49 C50 C51 113.6(3) . . ?
C52 C51 C50 113.8(3) . . ?
C51 C52 C53 114.0(3) . . ?
C54 C53 C52 113.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1527355'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H68 N2 O5 P Sc, C7 H8, C6 H14'
_chemical_formula_sum            'C66 H90 N2 O5 P Sc'
_chemical_formula_weight         1067.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   17.369(9)
_cell_length_b                   16.138(7)
_cell_length_c                   22.478(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.350(16)
_cell_angle_gamma                90
_cell_volume                     6273(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    278(2)
_cell_measurement_reflns_used    9311
_cell_measurement_theta_min      2.4276
_cell_measurement_theta_max      24.3557

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      278(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  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            283853
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.820
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14417
_reflns_number_gt                9508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0656P)²+6.1626P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14417
_refine_ls_number_parameters     655
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.095
_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_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
Sc1 Sc 0.68069(3) 0.74575(3) 0.35571(2) 0.04062(14) Uani 1 1 d . . . . .
O1 O 0.72609(12) 0.78643(12) 0.28685(8) 0.0509(5) Uani 1 1 d . . . . .
O2 O 0.72506(11) 0.63702(11) 0.37842(8) 0.0467(4) Uani 1 1 d . . . . .
O3 O 0.70721(11) 0.83733(11) 0.41379(8) 0.0463(4) Uani 1 1 d . . . . .
O4 O 0.57811(12) 0.74128(13) 0.40295(9) 0.0550(5) Uani 1 1 d . . . . .
O5 O 0.46328(13) 0.73621(15) 0.43737(10) 0.0656(6) Uani 1 1 d . . . . .
N1 N 0.57986(13) 0.71255(15) 0.28558(10) 0.0474(5) Uani 1 1 d . . . . .
N2 N 0.50616(14) 0.68483(15) 0.28972(11) 0.0518(6) Uani 1 1 d . . . . .
P1 P 0.58486(4) 0.70406(5) 0.21179(3) 0.04647(19) Uani 1 1 d . . . . .
C1 C 0.72578(18) 0.79626(18) 0.22482(12) 0.0506(7) Uani 1 1 d . . . . .
C2 C 0.80787(19) 0.7936(2) 0.20655(16) 0.0670(9) Uani 1 1 d . . . . .
H2A H 0.8309 0.7411 0.2176 0.100 Uiso 1 1 calc R U . . .
H2B H 0.8378 0.8372 0.2264 0.100 Uiso 1 1 calc R U . . .
H2C H 0.8068 0.8008 0.1641 0.100 Uiso 1 1 calc R U . . .
C3 C 0.6892(2) 0.8786(2) 0.20519(15) 0.0658(9) Uani 1 1 d . . . . .
H3A H 0.7198 0.9232 0.2232 0.099 Uiso 1 1 calc R U . . .
H3B H 0.6379 0.8815 0.2175 0.099 Uiso 1 1 calc R U . . .
H3C H 0.6870 0.8831 0.1625 0.099 Uiso 1 1 calc R U . . .
C4 C 0.68206(17) 0.72138(19) 0.19511(13) 0.0517(7) Uani 1 1 d . . . . .
H4A H 0.7117 0.6719 0.2062 0.062 Uiso 1 1 calc R U . . .
H4B H 0.6817 0.7276 0.1522 0.062 Uiso 1 1 calc R U . . .
C5 C 0.52240(18) 0.77716(18) 0.17078(13) 0.0524(7) Uani 1 1 d . . . . .
C6 C 0.47351(19) 0.8282(2) 0.19936(16) 0.0640(8) Uani 1 1 d . . . . .
H6 H 0.4717 0.8244 0.2405 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4272(2) 0.8850(2) 0.1664(2) 0.0793(11) Uani 1 1 d . . . . .
H7 H 0.3948 0.9196 0.1858 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4287(3) 0.8908(3) 0.1059(2) 0.0851(13) Uani 1 1 d . . . . .
H8 H 0.3968 0.9285 0.0842 0.102 Uiso 1 1 calc R U . . .
C9 C 0.4771(3) 0.8411(3) 0.07722(17) 0.0808(12) Uani 1 1 d . . . . .
H9 H 0.4788 0.8457 0.0361 0.097 Uiso 1 1 calc R U . . .
C10 C 0.5236(2) 0.7841(2) 0.10902(15) 0.0662(9) Uani 1 1 d . . . . .
H10 H 0.5560 0.7500 0.0892 0.079 Uiso 1 1 calc R U . . .
C11 C 0.55924(18) 0.60221(18) 0.18447(13) 0.0505(7) Uani 1 1 d . . . . .
C12 C 0.4867(2) 0.5864(2) 0.15606(17) 0.0725(10) Uani 1 1 d . . . . .
H12 H 0.4508 0.6290 0.1502 0.087 Uiso 1 1 calc R U . . .
C13 C 0.4677(3) 0.5074(3) 0.1364(2) 0.0936(14) Uani 1 1 d . . . . .
H13 H 0.4186 0.4969 0.1178 0.112 Uiso 1 1 calc R U . . .
C14 C 0.5205(3) 0.4443(2) 0.1441(2) 0.0889(13) Uani 1 1 d . . . . .
H14 H 0.5075 0.3915 0.1300 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5923(3) 0.4590(2) 0.17239(18) 0.0770(10) Uani 1 1 d . . . . .
H15 H 0.6281 0.4163 0.1778 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6112(2) 0.5375(2) 0.19282(15) 0.0642(8) Uani 1 1 d . . . . .
H16 H 0.6598 0.5472 0.2126 0.077 Uiso 1 1 calc R U . . .
C17 C 0.76400(17) 0.57213(17) 0.40485(12) 0.0461(6) Uani 1 1 d . . . . .
C18 C 0.84558(17) 0.56959(18) 0.40703(13) 0.0498(7) Uani 1 1 d . . . . .
C19 C 0.8840(2) 0.5083(2) 0.44209(16) 0.0681(9) Uani 1 1 d . . . . .
H19 H 0.9377 0.5078 0.4460 0.082 Uiso 1 1 calc R U . . .
C20 C 0.8456(2) 0.4490(3) 0.47078(18) 0.0823(12) Uani 1 1 d . . . . .
H20 H 0.8728 0.4103 0.4952 0.099 Uiso 1 1 calc R U . . .
C21 C 0.7668(2) 0.4468(2) 0.46335(16) 0.0718(10) Uani 1 1 d . . . . .
H21 H 0.7410 0.4043 0.4812 0.086 Uiso 1 1 calc R U . . .
C22 C 0.72349(19) 0.50624(18) 0.43000(13) 0.0517(7) Uani 1 1 d . . . . .
C23 C 0.89196(18) 0.62618(18) 0.36894(14) 0.0534(7) Uani 1 1 d . . . . .
C24 C 0.8628(2) 0.6122(2) 0.30335(14) 0.0667(9) Uani 1 1 d . . . . .
H24A H 0.8092 0.6273 0.2971 0.100 Uiso 1 1 calc R U . . .
H24B H 0.8688 0.5549 0.2934 0.100 Uiso 1 1 calc R U . . .
H24C H 0.8922 0.6458 0.2784 0.100 Uiso 1 1 calc R U . . .
C25 C 0.8864(2) 0.7178(2) 0.38490(18) 0.0689(9) Uani 1 1 d . . . . .
H25A H 0.9065 0.7261 0.4257 0.103 Uiso 1 1 calc R U . . .
H25B H 0.8332 0.7350 0.3799 0.103 Uiso 1 1 calc R U . . .
H25C H 0.9158 0.7500 0.3592 0.103 Uiso 1 1 calc R U . . .
C26 C 0.9785(2) 0.6054(3) 0.3751(2) 0.0815(11) Uani 1 1 d . . . . .
H26A H 0.9856 0.5490 0.3633 0.122 Uiso 1 1 calc R U . . .
H26B H 0.9990 0.6125 0.4160 0.122 Uiso 1 1 calc R U . . .
H26C H 1.0050 0.6416 0.3500 0.122 Uiso 1 1 calc R U . . .
C27 C 0.6355(2) 0.49818(19) 0.42355(14) 0.0564(7) Uani 1 1 d . . . . .
C28 C 0.6011(2) 0.5599(2) 0.46555(16) 0.0670(9) Uani 1 1 d . . . . .
H28A H 0.5457 0.5579 0.4594 0.100 Uiso 1 1 calc R U . . .
H28B H 0.6185 0.6148 0.4573 0.100 Uiso 1 1 calc R U . . .
H28C H 0.6175 0.5456 0.5062 0.100 Uiso 1 1 calc R U . . .
C29 C 0.6020(2) 0.5118(2) 0.35859(15) 0.0652(9) Uani 1 1 d . . . . .
H29A H 0.6156 0.5662 0.3458 0.098 Uiso 1 1 calc R U . . .
H29B H 0.5467 0.5067 0.3560 0.098 Uiso 1 1 calc R U . . .
H29C H 0.6227 0.4710 0.3334 0.098 Uiso 1 1 calc R U . . .
C30 C 0.6080(2) 0.4112(2) 0.44068(17) 0.0751(10) Uani 1 1 d . . . . .
H30A H 0.5526 0.4088 0.4350 0.113 Uiso 1 1 calc R U . . .
H30B H 0.6248 0.4004 0.4818 0.113 Uiso 1 1 calc R U . . .
H30C H 0.6294 0.3704 0.4159 0.113 Uiso 1 1 calc R U . . .
C31 C 0.68057(16) 0.88552(17) 0.45595(12) 0.0454(6) Uani 1 1 d . . . . .
C32 C 0.70148(17) 0.86912(19) 0.51775(13) 0.0506(7) Uani 1 1 d . . . . .
C33 C 0.66377(19) 0.9126(2) 0.55958(14) 0.0614(8) Uani 1 1 d . . . . .
H33 H 0.6749 0.9003 0.5999 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6103(2) 0.9734(2) 0.54328(15) 0.0662(9) Uani 1 1 d . . . . .
H34 H 0.5833 0.9993 0.5719 0.079 Uiso 1 1 calc R U . . .
C35 C 0.59738(18) 0.9952(2) 0.48400(15) 0.0581(8) Uani 1 1 d . . . . .
H35 H 0.5636 1.0386 0.4734 0.070 Uiso 1 1 calc R U . . .
C36 C 0.63303(16) 0.95480(18) 0.43950(13) 0.0480(6) Uani 1 1 d . . . . .
C37 C 0.76681(19) 0.8090(2) 0.53906(13) 0.0568(8) Uani 1 1 d . . . . .
C38 C 0.84006(19) 0.8379(2) 0.51306(17) 0.0703(9) Uani 1 1 d . . . . .
H38A H 0.8538 0.8921 0.5281 0.105 Uiso 1 1 calc R U . . .
H38B H 0.8312 0.8399 0.4703 0.105 Uiso 1 1 calc R U . . .
H38C H 0.8814 0.7999 0.5244 0.105 Uiso 1 1 calc R U . . .
C39 C 0.7469(2) 0.7194(2) 0.52123(16) 0.0709(10) Uani 1 1 d . . . . .
H39A H 0.7384 0.7156 0.4785 0.106 Uiso 1 1 calc R U . . .
H39B H 0.7009 0.7028 0.5386 0.106 Uiso 1 1 calc R U . . .
H39C H 0.7889 0.6838 0.5354 0.106 Uiso 1 1 calc R U . . .
C40 C 0.7844(2) 0.8093(3) 0.60751(15) 0.0790(11) Uani 1 1 d . . . . .
H40A H 0.7394 0.7914 0.6258 0.119 Uiso 1 1 calc R U . . .
H40B H 0.7980 0.8644 0.6208 0.119 Uiso 1 1 calc R U . . .
H40C H 0.8266 0.7724 0.6186 0.119 Uiso 1 1 calc R U . . .
C41 C 0.62162(18) 0.98842(19) 0.37530(14) 0.0543(7) Uani 1 1 d . . . . .
C42 C 0.6996(2) 0.9969(2) 0.34954(16) 0.0674(9) Uani 1 1 d . . . . .
H42A H 0.6921 1.0216 0.3106 0.101 Uiso 1 1 calc R U . . .
H42B H 0.7225 0.9432 0.3466 0.101 Uiso 1 1 calc R U . . .
H42C H 0.7331 1.0314 0.3753 0.101 Uiso 1 1 calc R U . . .
C43 C 0.5673(2) 0.9333(2) 0.33514(15) 0.0653(9) Uani 1 1 d . . . . .
H43A H 0.5201 0.9251 0.3534 0.098 Uiso 1 1 calc R U . . .
H43B H 0.5916 0.8807 0.3299 0.098 Uiso 1 1 calc R U . . .
H43C H 0.5562 0.9595 0.2970 0.098 Uiso 1 1 calc R U . . .
C44 C 0.5854(3) 1.0759(2) 0.37304(19) 0.0821(11) Uani 1 1 d . . . . .
H44A H 0.5340 1.0731 0.3853 0.123 Uiso 1 1 calc R U . . .
H44B H 0.5835 1.0970 0.3330 0.123 Uiso 1 1 calc R U . . .
H44C H 0.6163 1.1121 0.3994 0.123 Uiso 1 1 calc R U . . .
C45 C 0.50982(18) 0.72220(19) 0.39528(14) 0.0519(7) Uani 1 1 d . . . . .
C46 C 0.47281(17) 0.68669(19) 0.33987(13) 0.0516(7) Uani 1 1 d . U . . .
C47 C 0.39330(18) 0.6535(2) 0.33615(14) 0.0587(8) Uani 1 1 d . . . . .
C48 C 0.3423(2) 0.6702(3) 0.28663(19) 0.0855(12) Uani 1 1 d . . . . .
H48 H 0.3584 0.7027 0.2559 0.103 Uiso 1 1 calc R U . . .
C49 C 0.2686(3) 0.6397(4) 0.2822(2) 0.1154(18) Uani 1 1 d . . . . .
H49 H 0.2347 0.6523 0.2490 0.138 Uiso 1 1 calc R U . . .
C50 C 0.2444(3) 0.5907(4) 0.3262(3) 0.1097(17) Uani 1 1 d . . . . .
H50 H 0.1941 0.5704 0.3232 0.132 Uiso 1 1 calc R U . . .
C51 C 0.2946(3) 0.5714(3) 0.3752(2) 0.0961(14) Uani 1 1 d . . . . .
H51 H 0.2784 0.5374 0.4051 0.115 Uiso 1 1 calc R U . . .
C52 C 0.3691(2) 0.6024(3) 0.38001(16) 0.0743(10) Uani 1 1 d . . . . .
H52 H 0.4031 0.5887 0.4130 0.089 Uiso 1 1 calc R U . . .
C53 C 0.4978(2) 0.7736(3) 0.49235(18) 0.0828(12) Uani 1 1 d . . . . .
H53A H 0.5203 0.8260 0.4835 0.124 Uiso 1 1 calc R U . . .
H53B H 0.5372 0.7376 0.5106 0.124 Uiso 1 1 calc R U . . .
H53C H 0.4587 0.7819 0.5192 0.124 Uiso 1 1 calc R U . . .
C54 C 0.7123(9) 0.2008(10) 0.5413(7) 0.149(5) Uiso 0.5 1 d . . P A 1
H54A H 0.7170 0.2525 0.5625 0.223 Uiso 0.5 1 calc R U P A 1
H54B H 0.6902 0.1600 0.5657 0.223 Uiso 0.5 1 calc R U P A 1
H54C H 0.6795 0.2081 0.5049 0.223 Uiso 0.5 1 calc R U P A 1
C55 C 0.7899(3) 0.1728(4) 0.5272(3) 0.0732(19) Uiso 0.5 1 d G . P A 1
C56 C 0.7967(3) 0.0998(4) 0.4953(3) 0.119(8) Uiso 0.5 1 d G . P A 1
H56 H 0.7530 0.0681 0.4842 0.143 Uiso 0.5 1 calc R U P A 1
C57 C 0.8687(3) 0.0741(3) 0.4802(3) 0.074(2) Uiso 0.5 1 d G . P A 1
H57 H 0.8732 0.0252 0.4589 0.089 Uiso 0.5 1 calc R U P A 1
C58 C 0.9340(3) 0.1215(4) 0.4969(3) 0.080(2) Uiso 0.5 1 d G . P A 1
H58 H 0.9822 0.1043 0.4867 0.096 Uiso 0.5 1 calc R U P A 1
C59 C 0.9272(3) 0.1946(4) 0.5287(3) 0.087(3) Uiso 0.5 1 d G . P A 1
H59 H 0.9709 0.2263 0.5399 0.104 Uiso 0.5 1 calc R U P A 1
C60 C 0.8552(3) 0.2202(3) 0.5439(3) 0.082(2) Uiso 0.5 1 d G . P A 1
H60 H 0.8507 0.2691 0.5652 0.098 Uiso 0.5 1 calc R U P A 1
C54A C 0.9182(9) 0.0800(10) 0.4843(7) 0.150(5) Uiso 0.5 1 d . . P B 2
H54D H 0.9702 0.1007 0.4874 0.225 Uiso 0.5 1 calc R U P B 2
H54E H 0.9000 0.0732 0.4429 0.225 Uiso 0.5 1 calc R U P B 2
H54F H 0.9171 0.0274 0.5042 0.225 Uiso 0.5 1 calc R U P B 2
C55A C 0.8736(5) 0.1324(5) 0.5092(4) 0.209(8) Uiso 0.5 1 d G . P B 2
C56A C 0.7980(5) 0.1033(5) 0.5049(5) 0.102(6) Uiso 0.5 1 d G . P B 2
H56A H 0.7855 0.0540 0.4848 0.123 Uiso 0.5 1 calc R U P B 2
C57A C 0.7411(4) 0.1477(8) 0.5306(7) 0.303(15) Uiso 0.5 1 d G . P B 2
H57A H 0.6905 0.1282 0.5278 0.364 Uiso 0.5 1 calc R U P B 2
C58A C 0.7598(6) 0.2213(8) 0.5607(6) 0.229(10) Uiso 0.5 1 d G . P B 2
H58A H 0.7218 0.2511 0.5779 0.275 Uiso 0.5 1 calc R U P B 2
C59A C 0.8355(7) 0.2505(5) 0.5649(5) 0.169(6) Uiso 0.5 1 d G . P B 2
H59A H 0.8480 0.2998 0.5850 0.203 Uiso 0.5 1 calc R U P B 2
C60A C 0.8923(5) 0.2061(5) 0.5392(4) 0.087(2) Uiso 0.5 1 d G . P B 2
H60A H 0.9429 0.2256 0.5421 0.105 Uiso 0.5 1 calc R U P B 2
C61 C 0.744(3) 0.106(4) 0.711(3) 0.45(4) Uiso 0.5 1 d D . P C 1
H61A H 0.6937 0.1275 0.7177 0.673 Uiso 0.5 1 calc R U P C 1
H61B H 0.7390 0.0483 0.7006 0.673 Uiso 0.5 1 calc R U P C 1
H61C H 0.7630 0.1357 0.6781 0.673 Uiso 0.5 1 calc R U P C 1
C62 C 0.790(2) 0.115(2) 0.7576(17) 0.326(19) Uiso 0.5 1 d D . P C 1
H62A H 0.7761 0.0706 0.7838 0.391 Uiso 0.5 1 calc R U P C 1
H62B H 0.7735 0.1657 0.7755 0.391 Uiso 0.5 1 calc R U P C 1
C63 C 0.864(2) 0.117(3) 0.7651(18) 0.281(14) Uiso 0.5 1 d D . P C 1
H63A H 0.8852 0.0634 0.7574 0.337 Uiso 0.5 1 calc R U P C 1
H63B H 0.8832 0.1567 0.7374 0.337 Uiso 0.5 1 calc R U P C 1
C64 C 0.8837(17) 0.1382(19) 0.8154(14) 0.257(12) Uiso 0.5 1 d D . P C 1
H64A H 0.8363 0.1366 0.8350 0.308 Uiso 0.5 1 calc R U P C 1
H64B H 0.9143 0.0918 0.8318 0.308 Uiso 0.5 1 calc R U P C 1
C65 C 0.917(2) 0.198(2) 0.8364(15) 0.318(17) Uiso 0.5 1 d D . P C 1
H65A H 0.8763 0.2365 0.8434 0.382 Uiso 0.5 1 calc R U P C 1
H65B H 0.9384 0.1796 0.8757 0.382 Uiso 0.5 1 calc R U P C 1
C66 C 0.9651(14) 0.2378(16) 0.8188(13) 0.226(10) Uiso 0.5 1 d D . P C 1
H66A H 0.9917 0.2677 0.8514 0.340 Uiso 0.5 1 calc R U P C 1
H66B H 0.9424 0.2763 0.7897 0.340 Uiso 0.5 1 calc R U P C 1
H66C H 1.0010 0.2028 0.8007 0.340 Uiso 0.5 1 calc R U P C 1
C61A C 0.6916(12) 0.0786(13) 0.6928(9) 0.193(7) Uiso 0.5 1 d D . P D 2
H61D H 0.6696 0.0240 0.6909 0.290 Uiso 0.5 1 calc R U P D 2
H61E H 0.6744 0.1086 0.6572 0.290 Uiso 0.5 1 calc R U P D 2
H61F H 0.6754 0.1073 0.7270 0.290 Uiso 0.5 1 calc R U P D 2
C62A C 0.7665(17) 0.073(2) 0.6975(15) 0.274(16) Uiso 0.5 1 d D . P D 2
H62C H 0.7781 0.0650 0.6565 0.329 Uiso 0.5 1 calc R U P D 2
H62D H 0.7763 0.0200 0.7168 0.329 Uiso 0.5 1 calc R U P D 2
C63A C 0.825(2) 0.119(3) 0.7204(19) 0.332(19) Uiso 0.5 1 d D . P D 2
H63C H 0.8565 0.1026 0.6890 0.398 Uiso 0.5 1 calc R U P D 2
H63D H 0.8385 0.0787 0.7515 0.398 Uiso 0.5 1 calc R U P D 2
C64A C 0.880(2) 0.172(3) 0.744(2) 0.37(2) Uiso 0.5 1 d D . P D 2
H64C H 0.8987 0.1958 0.7081 0.444 Uiso 0.5 1 calc R U P D 2
H64D H 0.8492 0.2158 0.7594 0.444 Uiso 0.5 1 calc R U P D 2
C65A C 0.942(2) 0.175(2) 0.7807(19) 0.306(16) Uiso 0.5 1 d D . P D 2
H65C H 0.9329 0.1655 0.8221 0.367 Uiso 0.5 1 calc R U P D 2
H65D H 0.9843 0.1415 0.7689 0.367 Uiso 0.5 1 calc R U P D 2
C66A C 0.944(2) 0.248(2) 0.7661(16) 0.292(15) Uiso 0.5 1 d D . P D 2
H66D H 0.9942 0.2605 0.7539 0.438 Uiso 0.5 1 calc R U P D 2
H66E H 0.9344 0.2822 0.7996 0.438 Uiso 0.5 1 calc R U P D 2
H66F H 0.9054 0.2584 0.7337 0.438 Uiso 0.5 1 calc R U P D 2


_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 O1 1.917(2) . ?
Sc1 O2 1.965(2) . ?
Sc1 O3 1.997(2) . ?
Sc1 O4 2.159(2) . ?
Sc1 N1 2.307(2) . ?
O1 C1 1.403(3) . ?
O2 C17 1.354(3) . ?
O3 C31 1.341(3) . ?
O4 C45 1.222(4) . ?
O5 C45 1.320(3) . ?
O5 C53 1.454(4) . ?
N1 N2 1.367(3) . ?
N1 P1 1.675(2) . ?
N2 C46 1.315(4) . ?
P1 C4 1.785(3) . ?
P1 C11 1.796(3) . ?
P1 C5 1.798(3) . ?
C1 C3 1.521(4) . ?
C1 C2 1.521(4) . ?
C1 C4 1.545(4) . ?
C5 C6 1.383(5) . ?
C5 C10 1.395(4) . ?
C6 C7 1.387(5) . ?
C7 C8 1.366(6) . ?
C8 C9 1.367(6) . ?
C9 C10 1.379(5) . ?
C11 C16 1.381(4) . ?
C11 C12 1.381(5) . ?
C12 C13 1.378(5) . ?
C13 C14 1.370(6) . ?
C14 C15 1.367(6) . ?
C15 C16 1.377(5) . ?
C17 C18 1.414(4) . ?
C17 C22 1.421(4) . ?
C18 C19 1.396(4) . ?
C18 C23 1.531(4) . ?
C19 C20 1.362(5) . ?
C20 C21 1.364(5) . ?
C21 C22 1.393(4) . ?
C22 C27 1.528(5) . ?
C23 C25 1.527(4) . ?
C23 C24 1.530(4) . ?
C23 C26 1.534(5) . ?
C27 C28 1.531(4) . ?
C27 C29 1.536(5) . ?
C27 C30 1.542(4) . ?
C31 C36 1.418(4) . ?
C31 C32 1.427(4) . ?
C32 C33 1.385(4) . ?
C32 C37 1.535(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.376(5) . ?
C35 C36 1.387(4) . ?
C36 C41 1.537(4) . ?
C37 C38 1.522(5) . ?
C37 C39 1.531(5) . ?
C37 C40 1.540(4) . ?
C41 C42 1.527(5) . ?
C41 C43 1.529(5) . ?
C41 C44 1.544(4) . ?
C45 C46 1.464(4) . ?
C46 C47 1.476(4) . ?
C47 C52 1.381(5) . ?
C47 C48 1.383(5) . ?
C48 C49 1.367(6) . ?
C49 C50 1.362(7) . ?
C50 C51 1.374(7) . ?
C51 C52 1.383(5) . ?
C54 C55 1.484(15) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C54A C55A 1.308(15) . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A C57A 1.3900 . ?
C57A C58A 1.3900 . ?
C58A C59A 1.3900 . ?
C59A C60A 1.3900 . ?
C61 C62 1.28(3) . ?
C62 C63 1.28(3) . ?
C62 C64 2.02(5) . ?
C63 C64 1.20(2) . ?
C64 C65 1.19(3) . ?
C65 C66 1.16(3) . ?
C61A C62A 1.30(2) . ?
C62A C63A 1.32(3) . ?
C63A C64A 1.36(3) . ?
C64A C65A 1.29(3) . ?
C64A C66A 1.69(5) . ?
C65A C66A 1.23(3) . ?

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
O1 Sc1 O2 109.55(9) . . ?
O1 Sc1 O3 100.79(9) . . ?
O2 Sc1 O3 115.47(8) . . ?
O1 Sc1 O4 146.00(9) . . ?
O2 Sc1 O4 99.44(8) . . ?
O3 Sc1 O4 81.59(8) . . ?
O1 Sc1 N1 82.60(9) . . ?
O2 Sc1 N1 102.97(9) . . ?
O3 Sc1 N1 137.10(8) . . ?
O4 Sc1 N1 73.71(9) . . ?
C1 O1 Sc1 151.32(18) . . ?
C17 O2 Sc1 166.62(18) . . ?
C31 O3 Sc1 144.81(18) . . ?
C45 O4 Sc1 140.7(2) . . ?
C45 O5 C53 116.7(3) . . ?
N2 N1 P1 100.13(17) . . ?
N2 N1 Sc1 133.26(17) . . ?
P1 N1 Sc1 126.12(13) . . ?
C46 N2 N1 122.7(2) . . ?
N1 P1 C4 109.43(13) . . ?
N1 P1 C11 112.31(13) . . ?
C4 P1 C11 106.29(14) . . ?
N1 P1 C5 111.70(14) . . ?
C4 P1 C5 109.07(15) . . ?
C11 P1 C5 107.86(14) . . ?
O1 C1 C3 110.5(2) . . ?
O1 C1 C2 110.4(3) . . ?
C3 C1 C2 108.8(3) . . ?
O1 C1 C4 107.3(2) . . ?
C3 C1 C4 112.5(3) . . ?
C2 C1 C4 107.2(3) . . ?
C1 C4 P1 117.9(2) . . ?
C6 C5 C10 118.8(3) . . ?
C6 C5 P1 121.3(2) . . ?
C10 C5 P1 119.9(3) . . ?
C5 C6 C7 119.7(4) . . ?
C8 C7 C6 120.9(4) . . ?
C7 C8 C9 119.9(4) . . ?
C8 C9 C10 120.2(4) . . ?
C9 C10 C5 120.5(4) . . ?
C16 C11 C12 118.6(3) . . ?
C16 C11 P1 120.5(2) . . ?
C12 C11 P1 120.9(3) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.6(4) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C16 119.6(4) . . ?
C15 C16 C11 121.1(3) . . ?
O2 C17 C18 119.7(3) . . ?
O2 C17 C22 120.5(3) . . ?
C18 C17 C22 119.8(3) . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 C23 119.4(3) . . ?
C17 C18 C23 122.8(3) . . ?
C20 C19 C18 122.4(3) . . ?
C19 C20 C21 119.3(3) . . ?
C20 C21 C22 122.2(3) . . ?
C21 C22 C17 117.8(3) . . ?
C21 C22 C27 118.5(3) . . ?
C17 C22 C27 123.7(3) . . ?
C25 C23 C24 110.3(3) . . ?
C25 C23 C18 113.4(3) . . ?
C24 C23 C18 107.9(3) . . ?
C25 C23 C26 105.9(3) . . ?
C24 C23 C26 106.8(3) . . ?
C18 C23 C26 112.4(3) . . ?
C22 C27 C28 109.3(3) . . ?
C22 C27 C29 111.4(3) . . ?
C28 C27 C29 111.0(3) . . ?
C22 C27 C30 112.6(3) . . ?
C28 C27 C30 106.9(3) . . ?
C29 C27 C30 105.6(3) . . ?
O3 C31 C36 120.2(2) . . ?
O3 C31 C32 120.5(3) . . ?
C36 C31 C32 119.3(2) . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 C37 119.4(3) . . ?
C31 C32 C37 122.3(3) . . ?
C34 C33 C32 122.0(3) . . ?
C35 C34 C33 119.0(3) . . ?
C34 C35 C36 122.3(3) . . ?
C35 C36 C31 118.1(3) . . ?
C35 C36 C41 118.9(3) . . ?
C31 C36 C41 122.9(2) . . ?
C38 C37 C39 111.4(3) . . ?
C38 C37 C32 107.9(3) . . ?
C39 C37 C32 111.9(3) . . ?
C38 C37 C40 106.7(3) . . ?
C39 C37 C40 106.5(3) . . ?
C32 C37 C40 112.4(3) . . ?
C42 C41 C43 110.4(3) . . ?
C42 C41 C36 110.3(3) . . ?
C43 C41 C36 111.5(3) . . ?
C42 C41 C44 106.1(3) . . ?
C43 C41 C44 106.6(3) . . ?
C36 C41 C44 111.7(3) . . ?
O4 C45 O5 120.5(3) . . ?
O4 C45 C46 124.2(3) . . ?
O5 C45 C46 115.3(3) . . ?
N2 C46 C45 123.0(3) . . ?
N2 C46 C47 115.3(3) . . ?
C45 C46 C47 121.6(3) . . ?
C52 C47 C48 118.5(3) . . ?
C52 C47 C46 121.5(3) . . ?
C48 C47 C46 120.0(3) . . ?
C49 C48 C47 120.9(4) . . ?
C50 C49 C48 120.4(5) . . ?
C49 C50 C51 119.9(4) . . ?
C50 C51 C52 119.9(4) . . ?
C47 C52 C51 120.4(4) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C54 119.4(7) . . ?
C60 C55 C54 120.6(7) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C54A C55A C56A 110.1(10) . . ?
C54A C55A C60A 129.8(10) . . ?
C56A C55A C60A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C61 C62 C63 132(5) . . ?
C61 C62 C64 164(5) . . ?
C63 C62 C64 34(2) . . ?
C64 C63 C62 109(4) . . ?
C65 C64 C63 133(4) . . ?
C65 C64 C62 137(3) . . ?
C63 C64 C62 37(2) . . ?
C66 C65 C64 131(4) . . ?
C61A C62A C63A 136(4) . . ?
C62A C63A C64A 175(5) . . ?
C65A C64A C63A 142(5) . . ?
C65A C64A C66A 46(2) . . ?
C63A C64A C66A 172(5) . . ?
C66A C65A C64A 85(4) . . ?
C65A C66A C64A 49(2) . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-2

