# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_d8v5624_0m_final
_database_code_depnum_ccdc_archive 'CCDC 2247021'
loop_
_audit_author_name
_audit_author_address
'Jesper Bendix'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_d8v5624_0m_final 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.86 eA-3
RESPONSE: Disorder of one of the primary alcohol groups which cannot be modeled in a stable, chemically meaning ful fashion
;
_vrf_PLAT094_mo_d8v5624_0m_final 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.64 Report
RESPONSE: Related to the A alert
;
_vrf_PLAT417_mo_d8v5624_0m_final 
;
PROBLEM: Short Inter D-H..H-D       H15      ..H30A     .       1.99 Ang.
RESPONSE: O-H disorder
;
_vrf_PLAT420_mo_d8v5624_0m_final 
;
PROBLEM: D-H Bond Without Acceptor  O17      --H17      .     Please Check
RESPONSE: Ok one non-hydrogen bonded water
;
# Added during the CSD deposition process: Tuesday 07 March 2023 06:27 PM
# end Validation Reply Form

_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        'Cyclohexa-amylose hydrate methane complex'
_chemical_formula_moiety         'H1.39 O, 4(H2 O), C35.85 H58.56 O29.85, C'
_chemical_formula_sum            'C36.85 H67.95 O34.84'
_chemical_formula_weight         1068.49
_chemical_absolute_configuration syn
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.3540(11)
_cell_length_b                   14.3606(18)
_cell_length_c                   37.141(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4989.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.574
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1443 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.8789. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2271
_exptl_crystal_preparation       
'crystallized from water under methane pressure'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            57921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                16218
_reflns_number_total             18978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 6529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         18978
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+1.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1408
_refine_special_details          
'Hydrogens on methane could not be located. Methane occupation fixed at 1.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O35-H35A \\sim O35A-H35A
 with sigma of 0.02
 O35-H35B \\sim O35A-H35B
 with sigma of 0.02
3. Others
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(O33)=Sof(H33)=FVAR(1)
 Sof(H35A)=Sof(H35B)=FVAR(2)
 Sof(O35A)=1-FVAR(3)
 Sof(O35)=FVAR(3)
4.a Free rotating group:
 O35(H35A,H35B), O36(H36A,H36B), O29(H29A,H29B), O30(H30A,H30B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7A), C8(H8), C9(H9), C10(H10A),
 C11(H11), C17(H17A), C18(H18A), C19(H19), C20(H20A), C21(H21A), C22(H22A),
 C23(H23A), C24(H24A), C25(H25A), C26(H26A), C27(H27), C28(H28A), C29(H29),
 C30(H30), C32(H32), C34(H34A), C35(H35), C36(H36), C37(H37)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B), C16(H16A,H16B), C31(H31A,H31B), C33(H33A,H33B),
 C38(H38A,H38B)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7), O10(H10), O12(H12), O14(H14), O15(H15), O17(H17), O18(H18),
 O20(H20), O21(H21), O23(H23), O24(H24), O25(H25), O26(H26), O28(H28), O33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O35 O -0.3993(3) 0.75804(17) 0.66669(7) 0.0202(7) Uani 0.797(8) 1 d D . P A 1
H35A H -0.3434 0.7961 0.6768 0.030 Uiso 0.70(6) 1 d DG . P . .
H35B H -0.3958 0.6951 0.6625 0.030 Uiso 0.70(6) 1 d DG . P . .
O36 O -0.1744(3) 0.25453(15) 0.77125(7) 0.0319(5) Uani 1 1 d . . . . .
H36A H -0.1779 0.3091 0.7799 0.048 Uiso 1 1 d G . . . .
H36B H -0.1156 0.2219 0.7833 0.048 Uiso 1 1 d G . . . .
O29 O -0.3582(2) 0.70702(13) 0.53897(5) 0.0191(4) Uani 1 1 d . . . . .
H29A H -0.3001 0.7134 0.5215 0.029 Uiso 1 1 d G . . . .
H29B H -0.3730 0.6486 0.5400 0.029 Uiso 1 1 d G . . . .
O30 O -0.2944(2) 0.79705(13) 0.60124(5) 0.0178(3) Uani 1 1 d . . . . .
H30A H -0.3341 0.7729 0.6196 0.027 Uiso 1 1 d G . . . .
H30B H -0.3170 0.7614 0.5840 0.027 Uiso 1 1 d G . . . .
O1 O -0.0333(2) 0.66176(14) 0.68813(5) 0.0192(4) Uani 1 1 d . . . . .
H1 H -0.0451 0.6993 0.6710 0.029 Uiso 1 1 calc GR . . . .
O2 O 0.2570(2) 0.51669(12) 0.65673(4) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.2531(2) 0.49577(12) 0.71912(5) 0.0160(3) Uani 1 1 d . . . . .
O4 O 0.4368(2) 0.27166(12) 0.70657(5) 0.0162(3) Uani 1 1 d . . . . .
O5 O 0.36183(19) 0.01413(11) 0.66165(4) 0.0129(3) Uani 1 1 d . . . . .
O6 O 0.21319(19) -0.11562(12) 0.65932(5) 0.0139(3) Uani 1 1 d . . . . .
O7 O 0.7208(2) 0.21531(13) 0.70562(6) 0.0204(4) Uani 1 1 d . . . . .
H7 H 0.7756 0.2274 0.7229 0.031 Uiso 1 1 calc GR . . . .
O8 O -0.06838(19) 0.60620(12) 0.61332(4) 0.0119(3) Uani 1 1 d . . . . .
O9 O -0.02105(18) 0.50319(11) 0.56649(4) 0.0107(3) Uani 1 1 d . . . . .
O10 O 0.02425(18) 0.48443(11) 0.48975(4) 0.0115(3) Uani 1 1 d . . . . .
H10 H 0.0754 0.5202 0.5022 0.017 Uiso 1 1 calc GR . . . .
O11 O -0.13715(18) 0.23595(11) 0.53417(4) 0.0101(3) Uani 1 1 d . . . . .
O12 O -0.09946(19) 0.09318(12) 0.47962(4) 0.0120(3) Uani 1 1 d . . . . .
H12 H -0.0844 0.1488 0.4737 0.018 Uiso 1 1 calc GR . . . .
O13 O 0.05763(18) -0.00580(11) 0.57884(4) 0.0112(3) Uani 1 1 d . . . . .
O14 O 0.31928(19) -0.07234(12) 0.55315(4) 0.0136(3) Uani 1 1 d . . . . .
H14 H 0.3918 -0.0443 0.5454 0.020 Uiso 1 1 calc GR . . . .
O15 O 0.53773(18) -0.05653(12) 0.61012(5) 0.0143(3) Uani 1 1 d . . . . .
H15 H 0.5979 -0.0995 0.6078 0.021 Uiso 1 1 calc GR . . . .
O16 O -0.18613(18) 0.02057(11) 0.58505(4) 0.0115(3) Uani 1 1 d . . . . .
O17 O -0.42874(19) 0.12928(12) 0.59017(5) 0.0130(3) Uani 1 1 d . . . . .
H17 H -0.4913 0.1509 0.6041 0.020 Uiso 1 1 calc GR . . . .
O18 O 0.0259(2) -0.07416(13) 0.51127(5) 0.0172(3) Uani 1 1 d . . . . .
H18 H 0.1035 -0.0618 0.5216 0.026 Uiso 1 1 calc GR . . . .
O19 O -0.31231(17) 0.35010(11) 0.53839(4) 0.0102(3) Uani 1 1 d . . . . .
O20 O -0.42618(19) 0.51764(12) 0.56360(5) 0.0139(3) Uani 1 1 d . . . . .
H20 H -0.4773 0.4846 0.5501 0.021 Uiso 1 1 calc GR . . . .
O21 O -0.0593(2) 0.29351(11) 0.46810(4) 0.0133(3) Uani 1 1 d . . . . .
H21 H -0.0221 0.3235 0.4511 0.020 Uiso 1 1 calc GR . . . .
O22 O 0.1694(2) 0.62060(12) 0.53618(4) 0.0147(3) Uani 1 1 d . . . . .
O23 O 0.36905(19) 0.62067(13) 0.59855(5) 0.0145(3) Uani 1 1 d . . . . .
H23 H 0.4204 0.5947 0.5829 0.022 Uiso 1 1 calc GR . . . .
O24 O 0.5409(2) 0.57572(13) 0.65988(5) 0.0174(3) Uani 1 1 d . . . . .
H24 H 0.4801 0.5860 0.6437 0.026 Uiso 1 1 calc GR . . . .
O25 O 0.6522(2) 0.40395(13) 0.68693(5) 0.0184(3) Uani 1 1 d . . . . .
H25 H 0.6673 0.3471 0.6906 0.028 Uiso 1 1 calc GR . . . .
O26 O 0.2708(3) 0.37082(15) 0.78199(6) 0.0261(4) Uani 1 1 d . . . . .
H26 H 0.2688 0.4276 0.7875 0.039 Uiso 1 1 calc GR . . . .
O27 O 0.3757(2) 0.14946(13) 0.74494(5) 0.0170(3) Uani 1 1 d . . . . .
O28 O 0.6651(2) 0.03518(13) 0.67457(5) 0.0181(3) Uani 1 1 d . . . . .
H28 H 0.6463 0.0153 0.6538 0.027 Uiso 1 1 calc GR . . . .
C1 C -0.0513(3) 0.56855(19) 0.67534(6) 0.0176(4) Uani 1 1 d . . . . .
H1A H -0.1547 0.5544 0.6739 0.021 Uiso 1 1 calc R . . . .
H1B H -0.0080 0.5249 0.6929 0.021 Uiso 1 1 calc R . . . .
C2 C 0.0161(3) 0.55265(16) 0.63861(6) 0.0125(4) Uani 1 1 d . . . . .
H2 H 0.0084 0.4851 0.6323 0.015 Uiso 1 1 calc R . . . .
C3 C 0.1724(2) 0.58185(15) 0.63669(6) 0.0110(4) Uani 1 1 d . . . . .
H3 H 0.1841 0.6457 0.6470 0.013 Uiso 1 1 calc R . . . .
C4 C 0.3164(3) 0.54424(16) 0.69007(6) 0.0137(4) Uani 1 1 d . . . . .
H4 H 0.3012 0.6126 0.6934 0.016 Uiso 1 1 calc R . . . .
C5 C 0.2664(3) 0.39581(17) 0.71649(7) 0.0166(4) Uani 1 1 d . . . . .
H5 H 0.2164 0.3735 0.6943 0.020 Uiso 1 1 calc R . . . .
C6 C 0.4242(3) 0.36874(16) 0.71465(6) 0.0134(4) Uani 1 1 d . . . . .
H6 H 0.4711 0.3822 0.7383 0.016 Uiso 1 1 calc R . . . .
C7 C 0.4857(3) 0.21019(17) 0.73352(6) 0.0156(4) Uani 1 1 d . . . . .
H7A H 0.5210 0.2470 0.7546 0.019 Uiso 1 1 calc R . . . .
C8 C 0.6096(3) 0.15393(17) 0.71758(7) 0.0155(4) Uani 1 1 d . . . . .
H8 H 0.6483 0.1105 0.7362 0.019 Uiso 1 1 calc R . . . .
C9 C 0.5553(3) 0.09855(16) 0.68580(6) 0.0136(4) Uani 1 1 d . . . . .
H9 H 0.5332 0.1422 0.6656 0.016 Uiso 1 1 calc R . . . .
C10 C 0.4212(3) 0.04361(16) 0.69525(6) 0.0121(4) Uani 1 1 d . . . . .
H10A H 0.4478 -0.0121 0.7099 0.014 Uiso 1 1 calc R . . . .
C11 C 0.3538(2) -0.08199(16) 0.65440(6) 0.0124(4) Uani 1 1 d . . . . .
H11 H 0.4207 -0.1164 0.6707 0.015 Uiso 1 1 calc R . . . .
C12 C 0.1090(2) -0.06363(17) 0.63914(6) 0.0126(4) Uani 1 1 d . . . . .
C13 C -0.0338(3) -0.1043(2) 0.64960(7) 0.0130(6) Uani 0.853(7) 1 d . . P B 1
H13A H -0.0450 -0.1023 0.6761 0.016 Uiso 0.853(7) 1 calc R . P B 1
H13B H -0.1118 -0.0672 0.6387 0.016 Uiso 0.853(7) 1 calc R . P B 1
O33 O -0.0427(3) -0.20108(15) 0.63703(6) 0.0190(6) Uani 0.853(7) 1 d . . P B 1
H33 H -0.1203 -0.2091 0.6261 0.028 Uiso 0.853(7) 1 calc GR . P B 1
O34 O 0.2313(3) -0.04714(15) 0.74470(6) 0.0278(5) Uani 1 1 d . . . . .
H34 H 0.277(5) -0.032(3) 0.7685(13) 0.042 Uiso 1 1 d R . . . .
C16 C 0.1889(3) 0.04157(19) 0.73057(7) 0.0195(5) Uani 1 1 d . . . . .
H16A H 0.1414 0.0772 0.7500 0.023 Uiso 1 1 calc R . . . .
H16B H 0.1172 0.0311 0.7114 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3090(3) 0.10065(17) 0.71527(6) 0.0145(4) Uani 1 1 d . . . . .
H17A H 0.2673 0.1474 0.6983 0.017 Uiso 1 1 calc R . . . .
C18 C -0.0220(2) 0.59695(15) 0.57733(6) 0.0102(4) Uani 1 1 d . . . . .
H18A H -0.0870 0.6333 0.5612 0.012 Uiso 1 1 calc R . . . .
C19 C -0.1275(2) 0.46948(14) 0.54217(6) 0.0090(3) Uani 1 1 d . . . . .
H19 H -0.1815 0.5228 0.5315 0.011 Uiso 1 1 calc R . . . .
C20 C -0.0445(2) 0.41810(14) 0.51286(5) 0.0090(3) Uani 1 1 d . . . . .
H20A H 0.0307 0.3791 0.5246 0.011 Uiso 1 1 calc R . . . .
C21 C -0.1390(2) 0.35513(14) 0.49017(5) 0.0091(3) Uani 1 1 d . . . . .
H21A H -0.2029 0.3941 0.4747 0.011 Uiso 1 1 calc R . . . .
C22 C -0.2299(2) 0.29434(14) 0.51492(6) 0.0088(3) Uani 1 1 d . . . . .
H22A H -0.2954 0.2553 0.4999 0.011 Uiso 1 1 calc R . . . .
C23 C -0.1785(2) 0.14059(14) 0.53889(5) 0.0087(3) Uani 1 1 d . . . . .
H23A H -0.2779 0.1308 0.5297 0.010 Uiso 1 1 calc R . . . .
C24 C -0.0735(2) 0.08212(15) 0.51736(5) 0.0097(3) Uani 1 1 d . . . . .
H24A H 0.0258 0.1037 0.5228 0.012 Uiso 1 1 calc R . . . .
C25 C -0.0853(3) -0.02055(15) 0.52680(6) 0.0117(4) Uani 1 1 d . . . . .
H25A H -0.1790 -0.0445 0.5177 0.014 Uiso 1 1 calc R . . . .
C26 C -0.0809(2) -0.03317(15) 0.56760(6) 0.0103(4) Uani 1 1 d . . . . .
H26A H -0.0958 -0.1004 0.5735 0.012 Uiso 1 1 calc R . . . .
C27 C 0.1411(2) -0.07120(15) 0.59885(6) 0.0099(3) Uani 1 1 d . . . . .
H27 H 0.1200 -0.1358 0.5903 0.012 Uiso 1 1 calc R . . . .
C28 C 0.2948(2) -0.04655(15) 0.59017(6) 0.0103(4) Uani 1 1 d . . . . .
H28A H 0.3074 0.0223 0.5927 0.012 Uiso 1 1 calc R . . . .
C29 C 0.3996(2) -0.09562(16) 0.61529(6) 0.0110(4) Uani 1 1 d . . . . .
H29 H 0.4021 -0.1636 0.6095 0.013 Uiso 1 1 calc R . . . .
C30 C -0.1718(2) 0.11936(14) 0.57913(6) 0.0097(4) Uani 1 1 d . . . . .
H30 H -0.0779 0.1409 0.5889 0.012 Uiso 1 1 calc R . . . .
C31 C -0.2920(2) 0.16414(15) 0.60031(6) 0.0114(4) Uani 1 1 d . . . . .
H31A H -0.2768 0.1525 0.6263 0.014 Uiso 1 1 calc R . . . .
H31B H -0.2898 0.2323 0.5964 0.014 Uiso 1 1 calc R . . . .
C32 C -0.2295(2) 0.40569(15) 0.56286(5) 0.0098(4) Uani 1 1 d . . . . .
H32 H -0.1726 0.3637 0.5789 0.012 Uiso 1 1 calc R . . . .
C33 C -0.3377(2) 0.45860(16) 0.58550(6) 0.0121(4) Uani 1 1 d . . . . .
H33A H -0.3988 0.4137 0.5986 0.014 Uiso 1 1 calc R . . . .
H33B H -0.2866 0.4970 0.6035 0.014 Uiso 1 1 calc R . . . .
C34 C 0.1308(3) 0.63270(15) 0.57309(6) 0.0118(4) Uani 1 1 d . . . . .
H34A H 0.1338 0.7005 0.5792 0.014 Uiso 1 1 calc R . . . .
C35 C 0.2298(2) 0.57965(15) 0.59830(6) 0.0111(4) Uani 1 1 d . . . . .
H35 H 0.2372 0.5135 0.5901 0.013 Uiso 1 1 calc R . . . .
C36 C 0.4766(3) 0.52425(17) 0.68826(6) 0.0143(4) Uani 1 1 d . . . . .
H36 H 0.5204 0.5453 0.7114 0.017 Uiso 1 1 calc R . . . .
C37 C 0.5027(3) 0.42013(16) 0.68465(6) 0.0129(4) Uani 1 1 d . . . . .
H37 H 0.4667 0.3982 0.6608 0.016 Uiso 1 1 calc R . . . .
C38 C 0.1920(3) 0.3564(2) 0.74962(8) 0.0245(5) Uani 1 1 d . . . . .
H38A H 0.0969 0.3860 0.7521 0.029 Uiso 1 1 calc R . . . .
H38B H 0.1770 0.2888 0.7462 0.029 Uiso 1 1 calc R . . . .
O31 O 0.3521(2) 0.76118(14) 0.51539(5) 0.0173(6) Uani 0.983(12) 1 d . . . . .
H22 H 0.250(7) 0.662(4) 0.5301(16) 0.073(18) Uiso 1 1 d . . . . .
H31C H 0.438(5) 0.738(3) 0.5149(10) 0.025(9) Uiso 1 1 d . . . . .
C39 C 0.2129(14) 0.2684(8) 0.6094(3) 0.134(4) Uani 1 1 d . . . . .
H31D H 0.335(6) 0.803(4) 0.5264(14) 0.043(13) Uiso 1 1 d . . . . .
O35A O -0.2926(11) 0.7315(6) 0.6700(3) 0.020(3) Uani 0.203(8) 1 d D . P A 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
O35 H35A 0.8445 . ?
O35 H35B 0.9169 . ?
O36 H36A 0.8480 . ?
O36 H36B 0.8488 . ?
O29 H29A 0.8519 . ?
O29 H29B 0.8509 . ?
O30 H30A 0.8517 . ?
O30 H30B 0.8473 . ?
O1 H1 0.8400 . ?
O1 C1 1.430(3) . ?
O2 C3 1.434(3) . ?
O2 C4 1.414(3) . ?
O3 C4 1.413(3) . ?
O3 C5 1.444(3) . ?
O4 C6 1.431(3) . ?
O4 C7 1.411(3) . ?
O5 C10 1.430(3) . ?
O5 C11 1.408(3) . ?
O6 C11 1.413(3) . ?
O6 C12 1.439(3) . ?
O7 H7 0.8400 . ?
O7 C8 1.434(3) . ?
O8 C2 1.448(3) . ?
O8 C18 1.412(3) . ?
O9 C18 1.405(3) . ?
O9 C19 1.429(3) . ?
O10 H10 0.8400 . ?
O10 C20 1.435(3) . ?
O11 C22 1.403(3) . ?
O11 C23 1.434(3) . ?
O12 H12 0.8400 . ?
O12 C24 1.431(3) . ?
O13 C26 1.417(3) . ?
O13 C27 1.430(3) . ?
O14 H14 0.8400 . ?
O14 C28 1.443(3) . ?
O15 H15 0.8400 . ?
O15 C29 1.422(3) . ?
O16 C26 1.409(3) . ?
O16 C30 1.442(3) . ?
O17 H17 0.8400 . ?
O17 C31 1.424(3) . ?
O18 H18 0.8400 . ?
O18 C25 1.417(3) . ?
O19 C22 1.412(3) . ?
O19 C32 1.436(3) . ?
O20 H20 0.8400 . ?
O20 C33 1.437(3) . ?
O21 H21 0.8400 . ?
O21 C21 1.418(3) . ?
O22 C34 1.428(3) . ?
O22 H22 0.99(7) . ?
O23 H23 0.8400 . ?
O23 C35 1.430(3) . ?
O24 H24 0.8400 . ?
O24 C36 1.421(3) . ?
O25 H25 0.8400 . ?
O25 C37 1.420(3) . ?
O26 H26 0.8400 . ?
O26 C38 1.425(4) . ?
O27 C7 1.414(3) . ?
O27 C17 1.447(3) . ?
O28 H28 0.8400 . ?
O28 C9 1.434(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.523(3) . ?
C3 H3 1.0000 . ?
C3 C35 1.524(3) . ?
C4 H4 1.0000 . ?
C4 C36 1.528(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.528(4) . ?
C5 C38 1.522(4) . ?
C6 H6 1.0000 . ?
C6 C37 1.525(3) . ?
C7 H7A 1.0000 . ?
C7 C8 1.531(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.511(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.523(3) . ?
C10 H10A 1.0000 . ?
C10 C17 1.525(3) . ?
C11 H11 1.0000 . ?
C11 C29 1.527(3) . ?
C12 C13 1.509(3) . ?
C12 C27 1.530(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 O33 1.468(4) . ?
O33 H33 0.8400 . ?
O34 H34 1.01(5) . ?
O34 C16 1.434(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(4) . ?
C17 H17A 1.0000 . ?
C18 H18A 1.0000 . ?
C18 C34 1.527(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.527(3) . ?
C19 C32 1.530(3) . ?
C20 H20A 1.0000 . ?
C20 C21 1.519(3) . ?
C21 H21A 1.0000 . ?
C21 C22 1.527(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 1.0000 . ?
C23 C24 1.520(3) . ?
C23 C30 1.527(3) . ?
C24 H24A 1.0000 . ?
C24 C25 1.519(3) . ?
C25 H25A 1.0000 . ?
C25 C26 1.527(3) . ?
C26 H26A 1.0000 . ?
C27 H27 1.0000 . ?
C27 C28 1.515(3) . ?
C28 H28A 1.0000 . ?
C28 C29 1.526(3) . ?
C29 H29 1.0000 . ?
C30 H30 1.0000 . ?
C30 C31 1.516(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 1.0000 . ?
C32 C33 1.519(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 1.0000 . ?
C34 C35 1.521(3) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
C36 C37 1.521(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O31 H31C 0.87(5) . ?
O31 H31D 0.74(6) . ?
O35A H35A 1.0722 . ?
O35A H35B 1.1324 . ?

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
H35A O35 H35B 133.6 . . ?
H36A O36 H36B 109.6 . . ?
H29A O29 H29B 104.2 . . ?
H30A O30 H30B 104.6 . . ?
C1 O1 H1 109.5 . . ?
C4 O2 C3 119.27(17) . . ?
C4 O3 C5 113.71(18) . . ?
C7 O4 C6 119.18(18) . . ?
C11 O5 C10 118.54(17) . . ?
C11 O6 C12 112.70(17) . . ?
C8 O7 H7 109.5 . . ?
C18 O8 C2 113.37(17) . . ?
C18 O9 C19 120.06(17) . . ?
C20 O10 H10 109.5 . . ?
C22 O11 C23 117.79(17) . . ?
C24 O12 H12 109.5 . . ?
C26 O13 C27 118.06(16) . . ?
C28 O14 H14 109.5 . . ?
C29 O15 H15 109.5 . . ?
C26 O16 C30 113.82(17) . . ?
C31 O17 H17 109.5 . . ?
C25 O18 H18 109.5 . . ?
C22 O19 C32 114.31(17) . . ?
C33 O20 H20 109.5 . . ?
C21 O21 H21 109.5 . . ?
C34 O22 H22 110(3) . . ?
C35 O23 H23 109.5 . . ?
C36 O24 H24 109.5 . . ?
C37 O25 H25 109.5 . . ?
C38 O26 H26 109.5 . . ?
C7 O27 C17 112.58(18) . . ?
C9 O28 H28 109.5 . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
O1 C1 C2 113.0(2) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
O8 C2 C1 106.02(19) . . ?
O8 C2 H2 109.0 . . ?
O8 C2 C3 110.32(18) . . ?
C1 C2 H2 109.0 . . ?
C1 C2 C3 113.50(19) . . ?
C3 C2 H2 109.0 . . ?
O2 C3 C2 109.02(18) . . ?
O2 C3 H3 109.8 . . ?
O2 C3 C35 106.13(18) . . ?
C2 C3 H3 109.8 . . ?
C2 C3 C35 112.10(18) . . ?
C35 C3 H3 109.8 . . ?
O2 C4 O3 111.50(19) . . ?
O2 C4 H4 109.2 . . ?
O2 C4 C36 107.10(19) . . ?
O3 C4 H4 109.2 . . ?
O3 C4 C36 110.60(19) . . ?
C36 C4 H4 109.2 . . ?
O3 C5 H5 109.5 . . ?
O3 C5 C6 109.8(2) . . ?
O3 C5 C38 106.0(2) . . ?
C6 C5 H5 109.5 . . ?
C38 C5 H5 109.5 . . ?
C38 C5 C6 112.5(2) . . ?
O4 C6 C5 109.7(2) . . ?
O4 C6 H6 109.6 . . ?
O4 C6 C37 106.18(19) . . ?
C5 C6 H6 109.6 . . ?
C37 C6 C5 112.04(19) . . ?
C37 C6 H6 109.6 . . ?
O4 C7 O27 111.2(2) . . ?
O4 C7 H7A 109.4 . . ?
O4 C7 C8 107.5(2) . . ?
O27 C7 H7A 109.4 . . ?
O27 C7 C8 109.9(2) . . ?
C8 C7 H7A 109.4 . . ?
O7 C8 C7 110.1(2) . . ?
O7 C8 H8 109.6 . . ?
O7 C8 C9 109.0(2) . . ?
C7 C8 H8 109.6 . . ?
C9 C8 C7 109.0(2) . . ?
C9 C8 H8 109.6 . . ?
O28 C9 C8 108.7(2) . . ?
O28 C9 H9 109.1 . . ?
O28 C9 C10 109.15(19) . . ?
C8 C9 H9 109.1 . . ?
C8 C9 C10 111.68(19) . . ?
C10 C9 H9 109.1 . . ?
O5 C10 C9 105.80(18) . . ?
O5 C10 H10A 109.6 . . ?
O5 C10 C17 108.52(19) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 C17 113.64(19) . . ?
C17 C10 H10A 109.6 . . ?
O5 C11 O6 111.10(19) . . ?
O5 C11 H11 109.6 . . ?
O5 C11 C29 107.01(18) . . ?
O6 C11 H11 109.6 . . ?
O6 C11 C29 109.89(18) . . ?
C29 C11 H11 109.6 . . ?
O6 C12 C13 105.35(19) . . ?
O6 C12 C27 109.85(18) . . ?
C13 C12 C27 113.5(2) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O33 C13 C12 109.5(2) . . ?
O33 C13 H13A 109.8 . . ?
O33 C13 H13B 109.8 . . ?
C13 O33 H33 109.5 . . ?
C16 O34 H34 104(3) . . ?
O34 C16 H16A 108.4 . . ?
O34 C16 H16B 108.4 . . ?
O34 C16 C17 115.4(2) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
O27 C17 C10 109.6(2) . . ?
O27 C17 C16 107.74(19) . . ?
O27 C17 H17A 108.8 . . ?
C10 C17 H17A 108.8 . . ?
C16 C17 C10 113.1(2) . . ?
C16 C17 H17A 108.8 . . ?
O8 C18 H18A 109.4 . . ?
O8 C18 C34 110.70(18) . . ?
O9 C18 O8 111.30(18) . . ?
O9 C18 H18A 109.4 . . ?
O9 C18 C34 106.65(18) . . ?
C34 C18 H18A 109.4 . . ?
O9 C19 H19 110.1 . . ?
O9 C19 C20 105.07(17) . . ?
O9 C19 C32 108.66(17) . . ?
C20 C19 H19 110.1 . . ?
C20 C19 C32 112.69(17) . . ?
C32 C19 H19 110.1 . . ?
O10 C20 C19 109.49(17) . . ?
O10 C20 H20A 108.5 . . ?
O10 C20 C21 108.92(16) . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 C19 112.79(18) . . ?
C21 C20 H20A 108.5 . . ?
O21 C21 C20 112.72(18) . . ?
O21 C21 H21A 109.4 . . ?
O21 C21 C22 106.51(16) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 C22 109.29(17) . . ?
C22 C21 H21A 109.4 . . ?
O11 C22 O19 111.21(17) . . ?
O11 C22 C21 107.71(17) . . ?
O11 C22 H22A 109.1 . . ?
O19 C22 C21 110.57(16) . . ?
O19 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
O11 C23 H23A 110.1 . . ?
O11 C23 C24 106.79(17) . . ?
O11 C23 C30 107.41(17) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 C30 112.21(17) . . ?
C30 C23 H23A 110.1 . . ?
O12 C24 C23 110.13(17) . . ?
O12 C24 H24A 108.8 . . ?
O12 C24 C25 108.74(17) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 C23 111.57(18) . . ?
C25 C24 H24A 108.8 . . ?
O18 C25 C24 112.33(19) . . ?
O18 C25 H25A 108.6 . . ?
O18 C25 C26 108.63(18) . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 C26 110.02(17) . . ?
C26 C25 H25A 108.6 . . ?
O13 C26 C25 106.52(18) . . ?
O13 C26 H26A 109.3 . . ?
O16 C26 O13 110.57(18) . . ?
O16 C26 C25 111.87(18) . . ?
O16 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
O13 C27 C12 110.74(18) . . ?
O13 C27 H27 109.7 . . ?
O13 C27 C28 104.73(17) . . ?
C12 C27 H27 109.7 . . ?
C28 C27 C12 112.20(18) . . ?
C28 C27 H27 109.7 . . ?
O14 C28 C27 107.07(17) . . ?
O14 C28 H28A 108.9 . . ?
O14 C28 C29 111.25(18) . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 C29 111.81(17) . . ?
C29 C28 H28A 108.9 . . ?
O15 C29 C11 109.42(18) . . ?
O15 C29 C28 108.60(17) . . ?
O15 C29 H29 109.6 . . ?
C11 C29 H29 109.6 . . ?
C28 C29 C11 110.02(18) . . ?
C28 C29 H29 109.6 . . ?
O16 C30 C23 109.99(17) . . ?
O16 C30 H30 109.3 . . ?
O16 C30 C31 105.62(17) . . ?
C23 C30 H30 109.3 . . ?
C31 C30 C23 113.11(18) . . ?
C31 C30 H30 109.3 . . ?
O17 C31 C30 112.35(18) . . ?
O17 C31 H31A 109.1 . . ?
O17 C31 H31B 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
O19 C32 C19 110.56(17) . . ?
O19 C32 H32 109.1 . . ?
O19 C32 C33 105.62(18) . . ?
C19 C32 H32 109.1 . . ?
C33 C32 C19 113.20(18) . . ?
C33 C32 H32 109.1 . . ?
O20 C33 C32 111.42(18) . . ?
O20 C33 H33A 109.3 . . ?
O20 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O22 C34 C18 107.13(18) . . ?
O22 C34 H34A 109.3 . . ?
O22 C34 C35 112.09(19) . . ?
C18 C34 H34A 109.3 . . ?
C35 C34 C18 109.75(18) . . ?
C35 C34 H34A 109.3 . . ?
O23 C35 C3 107.83(18) . . ?
O23 C35 C34 110.62(18) . . ?
O23 C35 H35 109.3 . . ?
C3 C35 H35 109.3 . . ?
C34 C35 C3 110.57(18) . . ?
C34 C35 H35 109.3 . . ?
O24 C36 C4 110.53(19) . . ?
O24 C36 H36 107.9 . . ?
O24 C36 C37 112.2(2) . . ?
C4 C36 H36 107.9 . . ?
C37 C36 C4 110.26(19) . . ?
C37 C36 H36 107.9 . . ?
O25 C37 C6 110.60(19) . . ?
O25 C37 C36 108.3(2) . . ?
O25 C37 H37 109.5 . . ?
C6 C37 H37 109.5 . . ?
C36 C37 C6 109.51(19) . . ?
C36 C37 H37 109.5 . . ?
O26 C38 C5 113.1(2) . . ?
O26 C38 H38A 109.0 . . ?
O26 C38 H38B 109.0 . . ?
C5 C38 H38A 109.0 . . ?
C5 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
H31C O31 H31D 122(5) . . ?
H35A O35A H35B 94.5 . . ?

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 C1 C2 O8 -68.5(2) . . . . ?
O1 C1 C2 C3 52.8(3) . . . . ?
O2 C3 C35 O23 -69.3(2) . . . . ?
O2 C3 C35 C34 169.60(17) . . . . ?
O2 C4 C36 O24 60.5(2) . . . . ?
O2 C4 C36 C37 -64.2(2) . . . . ?
O3 C4 C36 O24 -177.83(18) . . . . ?
O3 C4 C36 C37 57.5(2) . . . . ?
O3 C5 C6 O4 -171.26(18) . . . . ?
O3 C5 C6 C37 -53.6(3) . . . . ?
O3 C5 C38 O26 -72.6(3) . . . . ?
O4 C6 C37 O25 -68.7(2) . . . . ?
O4 C6 C37 C36 172.00(19) . . . . ?
O4 C7 C8 O7 58.2(2) . . . . ?
O4 C7 C8 C9 -61.4(2) . . . . ?
O5 C10 C17 O27 -166.51(17) . . . . ?
O5 C10 C17 C16 73.3(2) . . . . ?
O5 C11 C29 O15 55.8(2) . . . . ?
O5 C11 C29 C28 -63.4(2) . . . . ?
O6 C11 C29 O15 176.53(17) . . . . ?
O6 C11 C29 C28 57.3(2) . . . . ?
O6 C12 C13 O33 -65.6(2) . . . . ?
O6 C12 C27 O13 -168.38(17) . . . . ?
O6 C12 C27 C28 -51.8(2) . . . . ?
O7 C8 C9 O28 68.8(2) . . . . ?
O7 C8 C9 C10 -170.69(19) . . . . ?
O8 C2 C3 O2 -169.26(17) . . . . ?
O8 C2 C3 C35 -52.1(2) . . . . ?
O8 C18 C34 O22 179.78(17) . . . . ?
O8 C18 C34 C35 57.9(2) . . . . ?
O9 C18 C34 O22 58.6(2) . . . . ?
O9 C18 C34 C35 -63.4(2) . . . . ?
O9 C19 C20 O10 -74.3(2) . . . . ?
O9 C19 C20 C21 164.23(16) . . . . ?
O9 C19 C32 O19 -163.74(16) . . . . ?
O9 C19 C32 C33 78.0(2) . . . . ?
O10 C20 C21 O21 70.4(2) . . . . ?
O10 C20 C21 C22 -171.36(17) . . . . ?
O11 C23 C24 O12 -71.9(2) . . . . ?
O11 C23 C24 C25 167.24(17) . . . . ?
O11 C23 C30 O16 -169.33(17) . . . . ?
O11 C23 C30 C31 72.8(2) . . . . ?
O12 C24 C25 O18 67.5(2) . . . . ?
O12 C24 C25 C26 -171.39(18) . . . . ?
O13 C27 C28 O14 -70.1(2) . . . . ?
O13 C27 C28 C29 167.82(17) . . . . ?
O14 C28 C29 O15 71.0(2) . . . . ?
O14 C28 C29 C11 -169.24(18) . . . . ?
O16 C30 C31 O17 -56.5(2) . . . . ?
O18 C25 C26 O13 57.2(2) . . . . ?
O18 C25 C26 O16 178.18(18) . . . . ?
O19 C32 C33 O20 -60.7(2) . . . . ?
O21 C21 C22 O11 57.5(2) . . . . ?
O21 C21 C22 O19 179.25(17) . . . . ?
O22 C34 C35 O23 69.3(2) . . . . ?
O22 C34 C35 C3 -171.30(18) . . . . ?
O24 C36 C37 O25 62.5(2) . . . . ?
O24 C36 C37 C6 -176.86(19) . . . . ?
O27 C7 C8 O7 179.41(18) . . . . ?
O27 C7 C8 C9 59.9(2) . . . . ?
O28 C9 C10 O5 -73.8(2) . . . . ?
O28 C9 C10 C17 167.22(18) . . . . ?
C1 C2 C3 O2 71.9(2) . . . . ?
C1 C2 C3 C35 -170.86(19) . . . . ?
C2 O8 C18 O9 56.6(2) . . . . ?
C2 O8 C18 C34 -61.8(2) . . . . ?
C2 C3 C35 O23 171.73(18) . . . . ?
C2 C3 C35 C34 50.7(2) . . . . ?
C3 O2 C4 O3 112.3(2) . . . . ?
C3 O2 C4 C36 -126.6(2) . . . . ?
C4 O2 C3 C2 -107.9(2) . . . . ?
C4 O2 C3 C35 131.2(2) . . . . ?
C4 O3 C5 C6 58.6(3) . . . . ?
C4 O3 C5 C38 -179.7(2) . . . . ?
C4 C36 C37 O25 -173.87(18) . . . . ?
C4 C36 C37 C6 -53.2(2) . . . . ?
C5 O3 C4 O2 58.0(3) . . . . ?
C5 O3 C4 C36 -61.0(3) . . . . ?
C5 C6 C37 O25 171.54(19) . . . . ?
C5 C6 C37 C36 52.3(3) . . . . ?
C6 O4 C7 O27 111.7(2) . . . . ?
C6 O4 C7 C8 -127.8(2) . . . . ?
C6 C5 C38 O26 47.4(3) . . . . ?
C7 O4 C6 C5 -109.7(2) . . . . ?
C7 O4 C6 C37 129.1(2) . . . . ?
C7 O27 C17 C10 59.3(2) . . . . ?
C7 O27 C17 C16 -177.3(2) . . . . ?
C7 C8 C9 O28 -170.96(19) . . . . ?
C7 C8 C9 C10 -50.5(3) . . . . ?
C8 C9 C10 O5 165.93(18) . . . . ?
C8 C9 C10 C17 47.0(3) . . . . ?
C9 C10 C17 O27 -49.1(2) . . . . ?
C9 C10 C17 C16 -169.3(2) . . . . ?
C10 O5 C11 O6 102.5(2) . . . . ?
C10 O5 C11 C29 -137.52(19) . . . . ?
C11 O5 C10 C9 116.5(2) . . . . ?
C11 O5 C10 C17 -121.2(2) . . . . ?
C11 O6 C12 C13 -176.1(2) . . . . ?
C11 O6 C12 C27 61.3(2) . . . . ?
C12 O6 C11 O5 53.5(2) . . . . ?
C12 O6 C11 C29 -64.7(2) . . . . ?
C12 C27 C28 O14 169.71(17) . . . . ?
C12 C27 C28 C29 47.6(2) . . . . ?
C13 C12 C27 O13 74.0(2) . . . . ?
C13 C12 C27 C28 -169.4(2) . . . . ?
O34 C16 C17 O27 -83.5(3) . . . . ?
O34 C16 C17 C10 37.8(3) . . . . ?
C17 O27 C7 O4 53.1(3) . . . . ?
C17 O27 C7 C8 -65.9(2) . . . . ?
C18 O8 C2 C1 -178.31(19) . . . . ?
C18 O8 C2 C3 58.4(2) . . . . ?
C18 O9 C19 C20 130.26(19) . . . . ?
C18 O9 C19 C32 -108.9(2) . . . . ?
C18 C34 C35 O23 -171.77(17) . . . . ?
C18 C34 C35 C3 -52.4(2) . . . . ?
C19 O9 C18 O8 106.9(2) . . . . ?
C19 O9 C18 C34 -132.26(19) . . . . ?
C19 C20 C21 O21 -167.81(17) . . . . ?
C19 C20 C21 C22 -49.6(2) . . . . ?
C19 C32 C33 O20 60.4(2) . . . . ?
C20 C19 C32 O19 -47.7(2) . . . . ?
C20 C19 C32 C33 -165.99(18) . . . . ?
C20 C21 C22 O11 -64.5(2) . . . . ?
C20 C21 C22 O19 57.2(2) . . . . ?
C22 O11 C23 C24 112.7(2) . . . . ?
C22 O11 C23 C30 -126.71(19) . . . . ?
C22 O19 C32 C19 57.8(2) . . . . ?
C22 O19 C32 C33 -179.45(17) . . . . ?
C23 O11 C22 O19 100.5(2) . . . . ?
C23 O11 C22 C21 -138.21(18) . . . . ?
C23 C24 C25 O18 -170.87(18) . . . . ?
C23 C24 C25 C26 -49.7(2) . . . . ?
C23 C30 C31 O17 63.8(2) . . . . ?
C24 C23 C30 O16 -52.3(2) . . . . ?
C24 C23 C30 C31 -170.10(18) . . . . ?
C24 C25 C26 O13 -66.1(2) . . . . ?
C24 C25 C26 O16 54.8(2) . . . . ?
C26 O13 C27 C12 -87.3(2) . . . . ?
C26 O13 C27 C28 151.52(18) . . . . ?
C26 O16 C30 C23 58.4(2) . . . . ?
C26 O16 C30 C31 -179.19(17) . . . . ?
C27 O13 C26 O16 114.1(2) . . . . ?
C27 O13 C26 C25 -124.15(19) . . . . ?
C27 C12 C13 O33 54.6(3) . . . . ?
C27 C28 C29 O15 -169.33(18) . . . . ?
C27 C28 C29 C11 -49.6(2) . . . . ?
C30 O16 C26 O13 57.9(2) . . . . ?
C30 O16 C26 C25 -60.7(2) . . . . ?
C30 C23 C24 O12 170.67(17) . . . . ?
C30 C23 C24 C25 49.8(2) . . . . ?
C32 O19 C22 O11 56.2(2) . . . . ?
C32 O19 C22 C21 -63.4(2) . . . . ?
C32 C19 C20 O10 167.53(17) . . . . ?
C32 C19 C20 C21 46.1(2) . . . . ?
C38 C5 C6 O4 71.0(3) . . . . ?
C38 C5 C6 C37 -171.4(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'silicone grease on kapton loop'
_olex2_submission_special_instructions 'No special instructions were received'
