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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H46 Mg O4'
_chemical_formula_weight         687.14

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/C

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

_cell_length_a                   19.0981(16)
_cell_length_b                   9.6221(8)
_cell_length_c                   22.024(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3890(10)
_cell_angle_gamma                90.00
_cell_volume                     3817.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    144.5(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      144.5(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9382
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3401
_reflns_number_gt                2535
_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)+(0.0544P)²+1.9136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3401
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Mg1 Mg 0.0000 0.21538(9) 0.2500 0.0356(2) Uani 1 2 d S . .
O1 O 0.05970(7) 0.28727(13) 0.20558(6) 0.0391(3) Uani 1 1 d . . .
O2 O 0.07361(8) 0.07655(16) 0.30477(8) 0.0601(4) Uani 1 1 d . . .
C1 C 0.05166(9) 0.3627(2) 0.15008(8) 0.0337(4) Uani 1 1 d . . .
C2 C -0.03185(10) 0.3736(2) 0.11102(9) 0.0361(4) Uani 1 1 d . . .
C3 C -0.07775(10) 0.4422(2) 0.13936(9) 0.0416(5) Uani 1 1 d . . .
H3 H -0.0568 0.4848 0.1792 0.050 Uiso 1 1 calc R . .
C4 C -0.15381(11) 0.4476(2) 0.10915(11) 0.0490(5) Uani 1 1 d . . .
H4 H -0.1835 0.4928 0.1289 0.059 Uiso 1 1 calc R . .
C5 C -0.18565(11) 0.3862(2) 0.04983(11) 0.0524(6) Uani 1 1 d . . .
H5 H -0.2368 0.3901 0.0294 0.063 Uiso 1 1 calc R . .
C6 C -0.14127(11) 0.3190(2) 0.02101(11) 0.0531(6) Uani 1 1 d . . .
H6 H -0.1625 0.2780 -0.0192 0.064 Uiso 1 1 calc R . .
C7 C -0.06497(10) 0.3120(2) 0.05152(9) 0.0441(5) Uani 1 1 d . . .
H7 H -0.0357 0.2653 0.0317 0.053 Uiso 1 1 calc R . .
C8 C 0.09343(9) 0.29012(19) 0.10927(8) 0.0334(4) Uani 1 1 d . . .
C9 C 0.11808(10) 0.1553(2) 0.12257(10) 0.0431(5) Uani 1 1 d . . .
H9 H 0.1098 0.1083 0.1564 0.052 Uiso 1 1 calc R . .
C10 C 0.15497(12) 0.0888(2) 0.08630(10) 0.0534(6) Uani 1 1 d . . .
H10 H 0.1711 -0.0022 0.0960 0.064 Uiso 1 1 calc R . .
C11 C 0.16783(12) 0.1564(2) 0.03616(10) 0.0525(6) Uani 1 1 d . . .
H11 H 0.1927 0.1118 0.0118 0.063 Uiso 1 1 calc R . .
C12 C 0.14362(12) 0.2905(2) 0.02236(10) 0.0488(5) Uani 1 1 d . . .
H12 H 0.1519 0.3370 -0.0116 0.059 Uiso 1 1 calc R . .
C13 C 0.10720(10) 0.3567(2) 0.05837(9) 0.0421(5) Uani 1 1 d . . .
H13 H 0.0914 0.4479 0.0485 0.051 Uiso 1 1 calc R . .
C14 C 0.08634(9) 0.5084(2) 0.16677(8) 0.0358(4) Uani 1 1 d . . .
C15 C 0.06047(11) 0.6252(2) 0.12906(10) 0.0443(5) Uani 1 1 d . . .
H15 H 0.0175 0.6188 0.0935 0.053 Uiso 1 1 calc R . .
C16 C 0.09733(12) 0.7504(2) 0.14338(11) 0.0538(6) Uani 1 1 d . . .
H16 H 0.0791 0.8271 0.1172 0.065 Uiso 1 1 calc R . .
C17 C 0.16046(13) 0.7631(2) 0.19563(12) 0.0597(6) Uani 1 1 d . . .
H17 H 0.1854 0.8476 0.2047 0.072 Uiso 1 1 calc R . .
C18 C 0.18678(12) 0.6493(3) 0.23474(11) 0.0570(6) Uani 1 1 d . . .
H18 H 0.2293 0.6573 0.2706 0.068 Uiso 1 1 calc R . .
C19 C 0.14979(10) 0.5227(2) 0.22057(9) 0.0447(5) Uani 1 1 d . . .
H19 H 0.1676 0.4468 0.2473 0.054 Uiso 1 1 calc R . .
C21 C 0.05641(17) -0.0347(3) 0.34154(15) 0.0817(8) Uani 1 1 d . . .
H21A H 0.0093 -0.0776 0.3178 0.098 Uiso 1 1 calc R . .
H21B H 0.0540 -0.0004 0.3822 0.098 Uiso 1 1 calc R . .
C22 C 0.11798(19) -0.1346(3) 0.35209(15) 0.0925(10) Uani 1 1 d . . .
H22A H 0.1093 -0.1964 0.3155 0.111 Uiso 1 1 calc R . .
H22B H 0.1248 -0.1895 0.3906 0.111 Uiso 1 1 calc R . .
C23 C 0.18374(17) -0.0423(3) 0.35964(14) 0.0921(10) Uani 1 1 d . . .
H23A H 0.2065 -0.0139 0.4041 0.110 Uiso 1 1 calc R . .
H23B H 0.2206 -0.0896 0.3457 0.110 Uiso 1 1 calc R . .
C24 C 0.15265(12) 0.0797(3) 0.31775(13) 0.0674(7) Uani 1 1 d . . .
H24A H 0.1736 0.1653 0.3395 0.081 Uiso 1 1 calc R . .
H24B H 0.1638 0.0735 0.2780 0.081 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
Mg1 O1 1.8645(12) . ?
Mg1 O1 1.8645(12) 2 ?
Mg1 O2 2.0224(15) 2 ?
Mg1 O2 2.0224(15) . ?
O1 C1 1.386(2) . ?
O2 C24 1.440(3) . ?
O2 C21 1.444(3) . ?
C1 C14 1.542(3) . ?
C1 C2 1.544(2) . ?
C1 C8 1.552(2) . ?
C2 C7 1.385(3) . ?
C2 C3 1.399(2) . ?
C3 C4 1.383(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.377(3) . ?
C6 C7 1.389(3) . ?
C8 C9 1.378(3) . ?
C8 C13 1.390(2) . ?
C9 C10 1.385(3) . ?
C10 C11 1.372(3) . ?
C11 C12 1.370(3) . ?
C12 C13 1.373(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.368(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.390(3) . ?
C21 C22 1.476(4) . ?
C22 C23 1.501(4) . ?
C23 C24 1.489(4) . ?

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 Mg1 O1 136.45(9) . 2 ?
O1 Mg1 O2 110.93(6) . 2 ?
O1 Mg1 O2 97.64(5) 2 2 ?
O1 Mg1 O2 97.64(5) . . ?
O1 Mg1 O2 110.93(6) 2 . ?
O2 Mg1 O2 97.32(10) 2 . ?
C1 O1 Mg1 138.52(11) . . ?
C24 O2 C21 108.83(18) . . ?
C24 O2 Mg1 125.42(13) . . ?
C21 O2 Mg1 125.56(14) . . ?
O1 C1 C14 110.66(14) . . ?
O1 C1 C2 108.58(13) . . ?
C14 C1 C2 110.72(15) . . ?
O1 C1 C8 110.33(14) . . ?
C14 C1 C8 106.53(13) . . ?
C2 C1 C8 110.02(14) . . ?
C7 C2 C3 117.85(17) . . ?
C7 C2 C1 124.12(16) . . ?
C3 C2 C1 117.89(16) . . ?
C4 C3 C2 121.11(19) . . ?
C5 C4 C3 120.16(19) . . ?
C6 C5 C4 119.54(19) . . ?
C5 C6 C7 120.5(2) . . ?
C2 C7 C6 120.87(19) . . ?
C9 C8 C13 117.56(17) . . ?
C9 C8 C1 120.37(16) . . ?
C13 C8 C1 122.07(17) . . ?
C8 C9 C10 121.05(18) . . ?
C11 C10 C9 120.4(2) . . ?
C12 C11 C10 119.17(19) . . ?
C11 C12 C13 120.48(19) . . ?
C12 C13 C8 121.32(19) . . ?
C15 C14 C19 117.74(18) . . ?
C15 C14 C1 123.67(16) . . ?
C19 C14 C1 118.49(17) . . ?
C16 C15 C14 121.2(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 119.4(2) . . ?
C17 C18 C19 120.1(2) . . ?
C18 C19 C14 120.8(2) . . ?
O2 C21 C22 104.7(2) . . ?
C21 C22 C23 103.1(2) . . ?
C24 C23 C22 104.5(2) . . ?
O2 C24 C23 106.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 O1 C1 -66.44(17) 2 . . . ?
O2 Mg1 O1 C1 61.06(19) 2 . . . ?
O2 Mg1 O1 C1 161.95(18) . . . . ?
O1 Mg1 O2 C24 18.95(19) . . . . ?
O1 Mg1 O2 C24 -127.58(18) 2 . . . ?
O2 Mg1 O2 C24 131.3(2) 2 . . . ?
O1 Mg1 O2 C21 -166.6(2) . . . . ?
O1 Mg1 O2 C21 46.9(2) 2 . . . ?
O2 Mg1 O2 C21 -54.23(18) 2 . . . ?
Mg1 O1 C1 C14 112.48(17) . . . . ?
Mg1 O1 C1 C2 -9.2(2) . . . . ?
Mg1 O1 C1 C8 -129.87(15) . . . . ?
O1 C1 C2 C7 -113.57(19) . . . . ?
C14 C1 C2 C7 124.76(19) . . . . ?
C8 C1 C2 C7 7.3(2) . . . . ?
O1 C1 C2 C3 62.0(2) . . . . ?
C14 C1 C2 C3 -59.7(2) . . . . ?
C8 C1 C2 C3 -177.16(16) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -175.48(18) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C1 C2 C7 C6 175.93(18) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
O1 C1 C8 C9 13.6(2) . . . . ?
C14 C1 C8 C9 133.74(17) . . . . ?
C2 C1 C8 C9 -106.20(19) . . . . ?
O1 C1 C8 C13 -166.67(16) . . . . ?
C14 C1 C8 C13 -46.5(2) . . . . ?
C2 C1 C8 C13 73.6(2) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C1 C8 C9 C10 179.54(18) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C1 C8 C13 C12 -179.38(17) . . . . ?
O1 C1 C14 C15 -149.37(16) . . . . ?
C2 C1 C14 C15 -28.9(2) . . . . ?
C8 C1 C14 C15 90.68(19) . . . . ?
O1 C1 C14 C19 34.6(2) . . . . ?
C2 C1 C14 C19 155.00(15) . . . . ?
C8 C1 C14 C19 -85.40(18) . . . . ?
C19 C14 C15 C16 1.6(3) . . . . ?
C1 C14 C15 C16 -174.51(17) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C15 C14 C19 C18 -1.7(3) . . . . ?
C1 C14 C19 C18 174.65(17) . . . . ?
C24 O2 C21 C22 -25.4(3) . . . . ?
Mg1 O2 C21 C22 159.3(2) . . . . ?
O2 C21 C22 C23 35.1(3) . . . . ?
C21 C22 C23 C24 -31.9(3) . . . . ?
C21 O2 C24 C23 5.0(3) . . . . ?
Mg1 O2 C24 C23 -179.77(18) . . . . ?
C22 C23 C24 O2 17.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 991943'
