# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sanc-sq
_audit_block_doi                 10.5517/cc1kqmb7
_database_code_depnum_ccdc_archive 'CCDC 1451709'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
';  2-Formyl-meso-tetrakis(3,5-ditertbutyl-4-hydroxyphenyl)porphyrinatocopper(II) ;'
_chemical_name_common            
'Cu(II) Complex of 2-Formyl-meso-tetrakis(3,5-ditertbutyl-4-hydroxyphenyl)porphyrin'
_chemical_melting_point          ?
_chemical_formula_moiety         'C77 H91 Cu N4 O5, C6 H14'
_chemical_formula_sum            'C83 H105 Cu N4 O5'
_chemical_formula_weight         1302.24

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.8479(4)
_cell_length_b                   14.6207(5)
_cell_length_c                   15.9745(5)
_cell_angle_alpha                70.078(2)
_cell_angle_beta                 76.389(2)
_cell_angle_gamma                68.533(2)
_cell_volume                     2198.97(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      28.4

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   'Enraf-Nonius software'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36424
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         28.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10936
_reflns_number_gt                6457
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.

 The unit cell contains a severely disordered n-hexane solvent
 that could not be modeled with adequate precision. Its
 contribution to the diffraction pattern was thus subtracted
 by the Squeeze technique, using the PLATON software (Spek, 2015).
;

_computing_data_collection       'Collect, Enraf-Nonius'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10936
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_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
Cu1 Cu 0.5000 0.5000 0.5000 0.04121(15) Uani 1 2 d S . P . .
O1 O 0.2611(3) 0.3951(2) 1.10118(13) 0.1212(10) Uani 1 1 d . . . . .
H1 H 0.2931 0.3578 1.1497 0.145 Uiso 1 1 d R U . . .
O2 O 0.06236(19) 0.07695(14) 0.49825(13) 0.0741(6) Uani 1 1 d . . . . .
H2 H -0.0064 0.0905 0.4745 0.111 Uiso 1 1 d R U . . .
N1 N 0.39537(17) 0.41763(13) 0.59514(12) 0.0428(4) Uani 1 1 d . . . . .
N2 N 0.52167(17) 0.55760(13) 0.59074(12) 0.0427(4) Uani 1 1 d . . . . .
C1 C 0.3326(2) 0.35697(16) 0.58387(15) 0.0445(5) Uani 1 1 d . . . . .
C2 C 0.2550(2) 0.32006(19) 0.66674(17) 0.0563(6) Uani 1 1 d . . . . .
H4 H 0.2011 0.2779 0.6763 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2733(3) 0.35655(19) 0.72776(17) 0.0565(6) Uani 1 1 d . . . . .
H3 H 0.2350 0.3445 0.7889 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3607(2) 0.41682(17) 0.68433(15) 0.0456(5) Uani 1 1 d . . . . .
C5 C 0.4007(2) 0.46849(17) 0.72659(15) 0.0457(5) Uani 1 1 d . . . . .
C6 C 0.3625(2) 0.45088(18) 0.82595(15) 0.0501(6) Uani 1 1 d . . . . .
C7 C 0.4045(3) 0.35244(19) 0.88324(17) 0.0575(6) Uani 1 1 d . . . . .
H7 H 0.4582 0.2981 0.8580 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3715(3) 0.3304(2) 0.97539(17) 0.0645(7) Uani 1 1 d . . . . .
C9 C 0.4138(4) 0.2189(2) 1.0348(2) 0.0915(11) Uani 1 1 d . . . . .
C10 C 0.4936(5) 0.1446(3) 0.9796(3) 0.1341(18) Uani 1 1 d . . . . .
H10A H 0.5720 0.1641 0.9448 0.201 Uiso 1 1 d R U . . .
H10B H 0.4376 0.1465 0.9387 0.201 Uiso 1 1 d R U . . .
H10C H 0.5227 0.0751 1.0199 0.201 Uiso 1 1 d R U . . .
C11 C 0.2868(5) 0.1884(3) 1.0826(3) 0.147(2) Uani 1 1 d . . . . .
H11A H 0.3126 0.1189 1.1233 0.221 Uiso 1 1 d R U . . .
H11B H 0.2370 0.1906 1.0377 0.221 Uiso 1 1 d R U . . .
H11C H 0.2304 0.2364 1.1171 0.221 Uiso 1 1 d R U . . .
C12 C 0.5034(6) 0.2041(3) 1.1010(3) 0.155(2) Uani 1 1 d . . . . .
H12A H 0.5180 0.1352 1.1429 0.232 Uiso 1 1 d R U . . .
H12B H 0.4608 0.2552 1.1345 0.232 Uiso 1 1 d R U . . .
H12C H 0.5894 0.2121 1.0689 0.232 Uiso 1 1 d R U . . .
C13 C 0.2983(3) 0.4121(2) 1.00927(18) 0.0732(8) Uani 1 1 d . . . . .
C14 C 0.2543(3) 0.5142(2) 0.95519(17) 0.0640(7) Uani 1 1 d . . . . .
C15 C 0.2866(2) 0.52922(19) 0.86285(16) 0.0545(6) Uani 1 1 d . . . . .
H15 H 0.2549 0.5962 0.8240 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1770(4) 0.6052(3) 0.9957(2) 0.0882(10) Uani 1 1 d . . . . .
C17 C 0.0414(4) 0.5942(3) 1.0502(3) 0.1279(15) Uani 1 1 d . . . . .
H17A H 0.0576 0.5329 1.1016 0.192 Uiso 1 1 d R U . . .
H17B H -0.0118 0.5882 1.0116 0.192 Uiso 1 1 d R U . . .
H17C H -0.0073 0.6548 1.0716 0.192 Uiso 1 1 d R U . . .
C18 C 0.2608(5) 0.6132(3) 1.0559(3) 0.1264(16) Uani 1 1 d . . . . .
H18A H 0.3514 0.6083 1.0247 0.190 Uiso 1 1 d R U . . .
H18B H 0.2648 0.5573 1.1117 0.190 Uiso 1 1 d R U . . .
H18C H 0.2203 0.6790 1.0698 0.190 Uiso 1 1 d R U . . .
C19 C 0.1452(4) 0.7079(3) 0.9206(2) 0.1109(14) Uani 1 1 d . . . . .
H19A H 0.0877 0.7067 0.8822 0.166 Uiso 1 1 d R U . . .
H19B H 0.2285 0.7174 0.8844 0.166 Uiso 1 1 d R U . . .
H19C H 0.0992 0.7645 0.9476 0.166 Uiso 1 1 d R U . . .
C20 C 0.4749(2) 0.53556(17) 0.68187(15) 0.0451(5) Uani 1 1 d . . . . .
C21 C 0.5140(2) 0.59111(18) 0.72325(16) 0.0511(6) Uani 1 1 d . . . . .
H21 H 0.4964 0.5877 0.7852 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5807(2) 0.64959(18) 0.65845(16) 0.0508(6) Uani 1 1 d . . . . .
C23 C 0.5883(2) 0.62723(16) 0.57651(15) 0.0430(5) Uani 1 1 d . . . . .
C24 C 0.3406(2) 0.33359(16) 0.50531(15) 0.0439(5) Uani 1 1 d . . . . .
C25 C 0.2650(2) 0.26557(17) 0.50551(16) 0.0468(5) Uani 1 1 d . . . . .
C26 C 0.1646(2) 0.30265(18) 0.45146(17) 0.0534(6) Uani 1 1 d . . . . .
H26 H 0.1411 0.3726 0.4175 0.064 Uiso 1 1 calc R U . . .
C27 C 0.0970(2) 0.24144(19) 0.44504(16) 0.0528(6) Uani 1 1 d . . . . .
C28 C -0.0056(3) 0.2848(2) 0.3765(2) 0.0699(8) Uani 1 1 d . . . . .
C29 C -0.1469(3) 0.2865(3) 0.4262(3) 0.1053(13) Uani 1 1 d . . . . .
H29A H -0.2111 0.3165 0.3825 0.158 Uiso 1 1 d R U . . .
H29B H -0.1720 0.3279 0.4682 0.158 Uiso 1 1 d R U . . .
H29C H -0.1472 0.2165 0.4594 0.158 Uiso 1 1 d R U . . .
C30 C -0.0158(4) 0.3958(2) 0.3229(2) 0.1049(13) Uani 1 1 d . . . . .
H30A H 0.0718 0.3991 0.2904 0.157 Uiso 1 1 d R U . . .
H30B H -0.0456 0.4384 0.3642 0.157 Uiso 1 1 d R U . . .
H30C H -0.0803 0.4208 0.2800 0.157 Uiso 1 1 d R U . . .
C31 C 0.0379(4) 0.2207(3) 0.3108(2) 0.1068(13) Uani 1 1 d . . . . .
H31A H -0.0238 0.2507 0.2656 0.160 Uiso 1 1 d R U . . .
H31B H 0.0373 0.1506 0.3433 0.160 Uiso 1 1 d R U . . .
H31C H 0.1283 0.2196 0.2813 0.160 Uiso 1 1 d R U . . .
C32 C 0.1299(2) 0.14075(19) 0.49902(17) 0.0524(6) Uani 1 1 d . . . . .
C33 C 0.2301(2) 0.09898(17) 0.55614(16) 0.0496(6) Uani 1 1 d . . . . .
C34 C 0.2680(3) -0.0127(2) 0.61300(19) 0.0669(8) Uani 1 1 d . . . . .
C35 C 0.3828(4) -0.0384(2) 0.6668(2) 0.1037(13) Uani 1 1 d . . . . .
H35A H 0.4631 -0.0306 0.6253 0.156 Uiso 1 1 d R U . . .
H35B H 0.4012 -0.1092 0.7053 0.156 Uiso 1 1 d R U . . .
H35C H 0.3571 0.0083 0.7042 0.156 Uiso 1 1 d R U . . .
C36 C 0.1474(4) -0.0327(3) 0.6818(2) 0.1016(12) Uani 1 1 d . . . . .
H36A H 0.1153 0.0168 0.7169 0.152 Uiso 1 1 d R U . . .
H36B H 0.1748 -0.1023 0.7220 0.152 Uiso 1 1 d R U . . .
H36C H 0.0757 -0.0252 0.6500 0.152 Uiso 1 1 d R U . . .
C37 C 0.3182(4) -0.0858(2) 0.5529(3) 0.0926(11) Uani 1 1 d . . . . .
H37A H 0.3446 -0.1569 0.5904 0.139 Uiso 1 1 d R U . . .
H37B H 0.3952 -0.0719 0.5106 0.139 Uiso 1 1 d R U . . .
H37C H 0.2466 -0.0749 0.5195 0.139 Uiso 1 1 d R U . . .
C38 C 0.2969(2) 0.16479(17) 0.55611(16) 0.0489(6) Uani 1 1 d . . . . .
H38 H 0.3668 0.1388 0.5924 0.059 Uiso 1 1 calc R U . . .
O5 O 0.3634(8) 0.2738(6) 0.2599(4) 0.160(3) Uani 0.5 1 d . . P . .
C61 C 0.3838(7) 0.2754(6) 0.3329(5) 0.095(2) Uani 0.5 1 d . . P . .
H61 H 0.3737 0.2212 0.3849 0.114 Uiso 0.5 1 calc R U P . .


_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
Cu1 N1 1.9974(17) 2_666 ?
Cu1 N1 1.9974(17) . ?
Cu1 N2 2.0006(18) 2_666 ?
Cu1 N2 2.0006(18) . ?
O1 C13 1.388(3) . ?
O1 H1 0.8472 . ?
O2 C32 1.385(3) . ?
O2 H2 0.8443 . ?
N1 C1 1.375(3) . ?
N1 C4 1.383(3) . ?
N2 C23 1.383(3) . ?
N2 C20 1.390(3) . ?
C1 C24 1.385(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.340(3) . ?
C2 H4 0.9500 . ?
C3 C4 1.429(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C5 C20 1.396(3) . ?
C5 C6 1.499(3) . ?
C6 C15 1.371(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.377(4) . ?
C8 C9 1.539(4) . ?
C9 C12 1.512(5) . ?
C9 C10 1.521(5) . ?
C9 C11 1.551(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(4) . ?
C14 C15 1.393(3) . ?
C14 C16 1.553(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.525(5) . ?
C16 C19 1.550(5) . ?
C16 C17 1.557(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.424(3) . ?
C21 C22 1.350(3) . ?
C21 H21 0.9500 . ?
C22 C61 1.343(8) 2_666 ?
C22 C23 1.431(3) . ?
C23 C24 1.404(3) 2_666 ?
C24 C23 1.404(3) 2_666 ?
C24 C25 1.501(3) . ?
C25 C38 1.375(3) . ?
C25 C26 1.385(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C32 1.390(3) . ?
C27 C28 1.557(3) . ?
C28 C31 1.522(4) . ?
C28 C30 1.531(4) . ?
C28 C29 1.547(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.410(3) . ?
C33 C38 1.400(3) . ?
C33 C34 1.528(3) . ?
C34 C35 1.540(4) . ?
C34 C36 1.545(4) . ?
C34 C37 1.545(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
O5 C61 1.247(8) . ?
C61 C22 1.343(8) 2_666 ?
C61 H61 0.9500 . ?

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
N1 Cu1 N1 180.00(8) 2_666 . ?
N1 Cu1 N2 89.90(7) 2_666 2_666 ?
N1 Cu1 N2 90.10(7) . 2_666 ?
N1 Cu1 N2 90.10(7) 2_666 . ?
N1 Cu1 N2 89.90(7) . . ?
N2 Cu1 N2 180.0 2_666 . ?
C13 O1 H1 139.2 . . ?
C32 O2 H2 130.2 . . ?
C1 N1 C4 105.48(18) . . ?
C1 N1 Cu1 127.05(15) . . ?
C4 N1 Cu1 127.24(15) . . ?
C23 N2 C20 104.92(18) . . ?
C23 N2 Cu1 127.36(15) . . ?
C20 N2 Cu1 127.71(15) . . ?
N1 C1 C24 126.2(2) . . ?
N1 C1 C2 110.0(2) . . ?
C24 C1 C2 123.8(2) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H4 126.5 . . ?
C1 C2 H4 126.5 . . ?
C2 C3 C4 107.7(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 126.1(2) . . ?
N1 C4 C3 109.8(2) . . ?
C5 C4 C3 124.1(2) . . ?
C4 C5 C20 123.8(2) . . ?
C4 C5 C6 118.2(2) . . ?
C20 C5 C6 118.0(2) . . ?
C15 C6 C7 118.4(2) . . ?
C15 C6 C5 122.0(2) . . ?
C7 C6 C5 119.7(2) . . ?
C8 C7 C6 122.8(2) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C13 C8 C7 116.6(2) . . ?
C13 C8 C9 123.1(3) . . ?
C7 C8 C9 120.3(3) . . ?
C12 C9 C10 105.7(4) . . ?
C12 C9 C8 111.7(3) . . ?
C10 C9 C8 111.8(3) . . ?
C12 C9 C11 111.7(3) . . ?
C10 C9 C11 106.8(4) . . ?
C8 C9 C11 108.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.3 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.7 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 O1 119.4(3) . . ?
C8 C13 C14 123.6(2) . . ?
O1 C13 C14 116.9(3) . . ?
C15 C14 C13 116.2(2) . . ?
C15 C14 C16 121.5(2) . . ?
C13 C14 C16 122.3(2) . . ?
C6 C15 C14 122.4(2) . . ?
C6 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C18 C16 C19 107.2(3) . . ?
C18 C16 C14 110.6(3) . . ?
C19 C16 C14 110.7(2) . . ?
C18 C16 C17 109.8(3) . . ?
C19 C16 C17 107.1(3) . . ?
C14 C16 C17 111.3(3) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.2 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.4 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.4 . . ?
C16 C19 H19B 109.6 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C5 125.1(2) . . ?
N2 C20 C21 110.1(2) . . ?
C5 C20 C21 124.8(2) . . ?
C22 C21 C20 107.6(2) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
C61 C22 C21 126.0(4) 2_666 . ?
C61 C22 C23 126.4(4) 2_666 . ?
C21 C22 C23 107.0(2) . . ?
N2 C23 C24 125.1(2) . 2_666 ?
N2 C23 C22 110.33(19) . . ?
C24 C23 C22 124.5(2) 2_666 . ?
C1 C24 C23 123.9(2) . 2_666 ?
C1 C24 C25 118.8(2) . . ?
C23 C24 C25 117.2(2) 2_666 . ?
C38 C25 C26 118.6(2) . . ?
C38 C25 C24 121.2(2) . . ?
C26 C25 C24 120.1(2) . . ?
C25 C26 C27 122.5(2) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C32 117.0(2) . . ?
C26 C27 C28 120.1(2) . . ?
C32 C27 C28 122.8(2) . . ?
C31 C28 C30 108.3(3) . . ?
C31 C28 C29 111.0(3) . . ?
C30 C28 C29 106.2(3) . . ?
C31 C28 C27 109.6(2) . . ?
C30 C28 C27 111.3(2) . . ?
C29 C28 C27 110.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.7 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.6 . . ?
C28 C30 H30B 109.3 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.4 . . ?
C28 C31 H31B 109.6 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.4 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C27 119.8(2) . . ?
O2 C32 C33 117.2(2) . . ?
C27 C32 C33 123.0(2) . . ?
C38 C33 C32 116.3(2) . . ?
C38 C33 C34 121.2(2) . . ?
C32 C33 C34 122.5(2) . . ?
C33 C34 C35 111.5(2) . . ?
C33 C34 C36 109.8(2) . . ?
C35 C34 C36 107.0(3) . . ?
C33 C34 C37 110.8(2) . . ?
C35 C34 C37 106.4(3) . . ?
C36 C34 C37 111.4(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.4 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.4 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C38 C33 122.5(2) . . ?
C25 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
O5 C61 C22 123.0(7) . 2_666 ?
O5 C61 H61 118.5 . . ?
C22 C61 H61 118.5 2_666 . ?

# start Validation Reply Form
_vrf_CHEMW03_sanc-sq             
;
PROBLEM:
RESPONSE:
The molecular formula contains also one molecule of the n-hexane
crystallization solvent that was excluded from the refined
structural model.
;
_vrf_PLAT420_sanc-sq             
;
PROBLEM:
RESPONSE:
There is a mutual hydrogen bonding between hydroxy groups related
by inversion.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.000 0.000 691 180 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
Disordered molecule of n-haxane
;

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.050



_chemical_properties_physical    ', Heat-sensitive'
