# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_macro_guest1_a
_database_code_depnum_ccdc_archive 'CCDC 2103074'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
b.kauffmann@iecb.u-bordeaux.fr
_chemical_name_common            ?
_chemical_name_systematic        macro1
_chemical_formula_moiety         'F6 P, C90 H125 N6 O24, C13 H21 N, H2 O'
_chemical_formula_sum            'C103 H148 F6 N7 O25 P'
_chemical_formula_weight         2029.25
_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 0.0192 0.0096 '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'
F F 0.0755 0.0553 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2993 0.4410 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5642(2)
_cell_length_b                   21.6386(3)
_cell_length_c                   30.8946(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.9030(10)
_cell_angle_gamma                90
_cell_volume                     10403.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16184
_cell_measurement_temperature    130
_cell_measurement_theta_max      61.5770
_cell_measurement_theta_min      2.8680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44426
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        62.125
_diffrn_reflns_theta_max         62.125
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Rigaku FRX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11106
_reflns_number_total             14786
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         14786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1334
_refine_ls_restrained_S_all      1.917
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4125
_refine_ls_wR_factor_ref         0.4392
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1.a Free rotating group:
 O01H(H01Y,H)
1.b Ternary CH refined with riding coordinates:
 C022(H022), C02T(H02Y), C038(H038), C03N(H03), C03P(H4), C03V(H9)
1.c Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01G(H01H,H01I), C01N(H01K,H01L), C01Q(H01M,H01N), C01R(H01O,
 H01P), C01V(H01Q,H01R), C01Z(H01V,H01X), C020(H02A,H02B), C028(H02L,H02M),
 C02E(H02O,H02P), C02G(H02R,H02S), C02I(H02T,H02U), C02J(H02V,H02W), C02V(H02Z,
 HA), C02X(H02,HB), C030(H17,HG), C031(H03A,H03B), C036(H03F,H03G), C03B(H18,
 HH), C03C(H03N,H03O), C03D(H19,HI), C03E(H20,HJ), C03F(H03P,H03Q), C03G(H03R,
 H03S), C03H(H21,HK), C03J(H22,HL), C03K(H23,HM), C03O(H3,HP), C03T(H7,HW),
 C03U(H8,HX)
1.d Aromatic/amide H refined with riding coordinates:
 N00E(H00E), N00M(H00M), N00P(H00P), N00Q(H00Q), N00R(H00R), N00S(H00S),
 C011(H011), C014(H014), C015(H015), C017(H017), C01B(H01C), C01C(H01D),
 C01I(H01J), C01W(H01W), C026(H026), C029(H029), C02A(H02N), C02D(H13),
 C02F(H02Q), C02L(H14), C02P(H15), C02Q(H02X), C02U(H16)
1.e Idealised Me refined as rotating group:
 C01D(H01E,H01F,H01G), C01Y(H01S,H01T,H01U), C021(H02C,H02D,H02E), C024(H02F,
 H02G,H02H), C025(H02I,H02J,H02K), C02Y(H1,HC,HD), C02Z(H2,HE,HF), C032(H03C,
 H03D,H03E), C039(H03H,H03I,H03J), C03A(H03K,H03L,H03M), C03I(H03T,H03U,H03V),
 C03L(H03W,H03X,H03Y), C03M(H03Z,HN,HO), C03Q(H24,HQ,HR), C03R(H5,HS,HT),
 C03S(H6,HU,HV), C03W(H10,HY,HZ), C03X(H11,H25,H26), C03Y(H12,H27,H28)
;
_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
P001 P 0.14333(10) 0.31070(7) 0.27223(5) 0.0526(5) Uani 1 1 d . . . . .
F002 F 0.1522(3) 0.25650(18) 0.23704(12) 0.0686(10) Uani 1 1 d . . . . .
F003 F 0.1336(3) 0.36476(18) 0.30653(13) 0.0738(11) Uani 1 1 d . . . . .
F004 F 0.1093(3) 0.3563(2) 0.23575(13) 0.0762(11) Uani 1 1 d . . . . .
O005 O 0.3663(3) 0.2594(2) 0.64157(14) 0.0561(10) Uani 1 1 d . . . . .
F006 F 0.1789(3) 0.2657(2) 0.30910(13) 0.0829(13) Uani 1 1 d . . . . .
O007 O 0.8793(3) 0.4394(2) 0.19088(15) 0.0595(11) Uani 1 1 d . . . . .
O008 O 0.8264(3) 0.2418(2) 0.50785(15) 0.0624(12) Uani 1 1 d . . . . .
O009 O 0.8751(3) 0.4534(2) 0.28129(16) 0.0605(11) Uani 1 1 d . . . . .
O00A O 0.4164(3) 0.1378(2) 0.65716(13) 0.0601(11) Uani 1 1 d . . . . .
F00B F 0.0472(3) 0.2896(2) 0.28085(16) 0.0857(13) Uani 1 1 d . . . . .
O00C O 0.8850(3) 0.3094(2) 0.39970(14) 0.0667(13) Uani 1 1 d . . . . .
O00D O 0.0102(3) 0.5339(2) 0.57669(15) 0.0583(11) Uani 1 1 d . . . . .
N00E N 0.7505(3) 0.52067(18) 0.31098(16) 0.0436(11) Uani 1 1 d . . . . .
H00E H 0.777893 0.532377 0.288449 0.052 Uiso 1 1 calc R U . . .
O00F O 0.7742(4) 0.59340(19) 0.24342(14) 0.0690(13) Uani 1 1 d . . . . .
O00G O 0.5346(3) 0.7324(2) 0.21391(16) 0.0621(11) Uani 1 1 d . . . . .
O00H O 0.3172(3) 0.7724(2) 0.26436(15) 0.0675(13) Uani 1 1 d . . . . .
O00I O 0.1208(3) 0.3941(2) 0.62002(14) 0.0710(14) Uani 1 1 d . . . . .
O00J O 0.5757(3) 0.2205(2) 0.59676(19) 0.0732(14) Uani 1 1 d . . . . .
O00K O -0.0410(3) 0.8512(2) 0.39627(15) 0.0649(12) Uani 1 1 d . . . . .
F00L F 0.2401(3) 0.3315(2) 0.26392(16) 0.0891(14) Uani 1 1 d . . . . .
N00M N 0.7651(3) 0.3341(2) 0.45966(15) 0.0438(11) Uani 1 1 d . . . . .
H00M H 0.812675 0.316842 0.452747 0.053 Uiso 1 1 calc R U . . .
O00N O 0.0776(3) 0.7571(2) 0.36343(14) 0.0639(12) Uani 1 1 d . . . . .
O00O O 0.0084(3) 0.6763(3) 0.45622(14) 0.0680(13) Uani 1 1 d . . . . .
N00P N 0.4419(3) 0.6913(2) 0.28372(16) 0.0467(12) Uani 1 1 d . . . . .
H00P H 0.423872 0.724225 0.270912 0.056 Uiso 1 1 calc R U . . .
N00Q N 0.1403(3) 0.4657(2) 0.55020(15) 0.0493(11) Uani 1 1 d . . . . .
H00Q H 0.124928 0.462276 0.576713 0.059 Uiso 1 1 calc R U . . .
N00R N 0.1391(3) 0.6596(2) 0.40590(16) 0.0516(12) Uani 1 1 d . . . . .
H00R H 0.096791 0.679807 0.416501 0.062 Uiso 1 1 calc R U . . .
N00S N 0.4488(4) 0.2984(2) 0.57293(16) 0.0560(13) Uani 1 1 d . . . . .
H00S H 0.472705 0.273738 0.591330 0.067 Uiso 1 1 calc R U . . .
O00T O 0.2095(3) 0.4230(3) 0.49458(14) 0.0773(16) Uani 1 1 d . . . . .
O00U O 1.0179(4) 0.2161(3) 0.42665(17) 0.0858(16) Uani 1 1 d . . . . .
O00V O 0.2151(4) 0.5720(2) 0.40636(17) 0.0834(16) Uani 1 1 d . . . . .
O00W O 0.6378(4) 0.5369(3) 0.35392(18) 0.0854(16) Uani 1 1 d . . . . .
N00X N 0.3905(3) 0.4927(2) 0.39891(19) 0.0606(14) Uani 1 1 d . . . . .
O00Y O 0.3014(4) 0.7606(3) 0.17267(17) 0.0855(15) Uani 1 1 d . . . . .
O00Z O 0.4587(4) 0.3497(3) 0.51079(18) 0.099(2) Uani 1 1 d . . . . .
O010 O 0.6743(4) 0.4132(3) 0.44924(19) 0.100(2) Uani 1 1 d . . . . .
C011 C 0.7026(4) 0.2290(2) 0.5544(2) 0.0538(16) Uani 1 1 d . . . . .
H011 H 0.728119 0.197111 0.570119 0.065 Uiso 1 1 calc R U . . .
C012 C 0.8515(4) 0.4319(3) 0.3193(3) 0.0602(19) Uani 1 1 d . . . . .
C013 C 0.7490(5) 0.2580(3) 0.5208(2) 0.064(2) Uani 1 1 d . . . . .
C014 C 0.6585(4) 0.6640(3) 0.22778(18) 0.0497(14) Uani 1 1 d . . . . .
H014 H 0.688387 0.678932 0.204129 0.060 Uiso 1 1 calc R U . . .
C015 C 0.8844(4) 0.3793(3) 0.34040(19) 0.0562(16) Uani 1 1 d . . . . .
H015 H 0.927809 0.356477 0.327611 0.067 Uiso 1 1 calc R U . . .
C016 C 0.5744(4) 0.6896(4) 0.2369(2) 0.066(2) Uani 1 1 d . . . . .
C017 C 0.0063(3) 0.6081(3) 0.51737(19) 0.0523(15) Uani 1 1 d . . . . .
H017 H -0.039200 0.630068 0.528998 0.063 Uiso 1 1 calc R U . . .
O018 O -0.0310(4) 0.4059(4) 0.7033(3) 0.119(3) Uani 1 1 d . . . . .
C019 C 0.3177(5) 0.3000(3) 0.6196(2) 0.065(2) Uani 1 1 d . . . . .
C01A C 0.9420(4) 0.4214(3) 0.2595(2) 0.0568(16) Uani 1 1 d . . . . .
H01A H 0.926442 0.378311 0.255354 0.068 Uiso 1 1 calc R U . . .
H01B H 0.994961 0.423181 0.276372 0.068 Uiso 1 1 calc R U . . .
C01B C 0.1955(4) 0.7672(3) 0.3123(2) 0.0603(17) Uani 1 1 d . . . . .
H01C H 0.170336 0.801356 0.298933 0.072 Uiso 1 1 calc R U . . .
C01C C 0.2384(4) 0.3237(3) 0.63207(19) 0.0560(16) Uani 1 1 d . . . . .
H01D H 0.214049 0.310054 0.657663 0.067 Uiso 1 1 calc R U . . .
C01D C 0.8666(4) 0.1899(3) 0.5272(2) 0.0583(16) Uani 1 1 d . . . . .
H01E H 0.918451 0.180423 0.512208 0.087 Uiso 1 1 calc R U . . .
H01F H 0.828387 0.155050 0.525664 0.087 Uiso 1 1 calc R U . . .
H01G H 0.880061 0.198832 0.557010 0.087 Uiso 1 1 calc R U . . .
C01E C 0.2743(5) 0.7465(3) 0.2978(2) 0.0604(17) Uani 1 1 d . . . . .
C01F C 0.0386(4) 0.5558(3) 0.5393(2) 0.0592(18) Uani 1 1 d . . . . .
C01G C 0.3272(4) 0.2267(3) 0.67552(18) 0.0551(15) Uani 1 1 d . . . . .
H01H H 0.274634 0.207131 0.665260 0.066 Uiso 1 1 calc R U . . .
H01I H 0.313292 0.254561 0.698989 0.066 Uiso 1 1 calc R U . . .
O01H O 0.4934(5) 0.3588(3) 0.4181(2) 0.104(2) Uani 1 1 d G . . . .
H01Y H 0.499121 0.353196 0.445247 0.155 Uiso 1 1 d G U . . .
H H 0.535626 0.339791 0.407226 0.155 Uiso 1 1 d G U . . .
C01I C 0.5696(3) 0.6267(3) 0.2963(2) 0.0543(16) Uani 1 1 d . . . . .
H01J H 0.541007 0.615715 0.321373 0.065 Uiso 1 1 calc R U . . .
C01J C 0.6950(5) 0.6190(3) 0.2527(2) 0.0595(16) Uani 1 1 d . . . . .
C01K C 0.1519(6) 0.7384(3) 0.3468(2) 0.068(2) Uani 1 1 d . . . . .
C01L C 0.4774(4) 0.4989(3) 0.4789(2) 0.0582(16) Uani 1 1 d . . . . .
C01M C 0.7855(4) 0.3995(4) 0.3991(2) 0.068(2) Uani 1 1 d . . . . .
C01N C 0.9530(4) 0.4517(3) 0.2176(2) 0.0587(16) Uani 1 1 d . . . . .
H01K H 0.959606 0.495866 0.221652 0.070 Uiso 1 1 calc R U . . .
H01L H 1.004249 0.436057 0.203818 0.070 Uiso 1 1 calc R U . . .
C01O C 0.6471(5) 0.5964(3) 0.2905(2) 0.069(2) Uani 1 1 d . . . . .
C01P C 0.1137(4) 0.5918(4) 0.4620(2) 0.080(3) Uani 1 1 d . . . . .
C01Q C 0.8894(4) 0.4652(3) 0.1486(2) 0.0634(17) Uani 1 1 d . . . . .
H01M H 0.937073 0.445451 0.134229 0.076 Uiso 1 1 calc R U . . .
H01N H 0.901574 0.509069 0.150832 0.076 Uiso 1 1 calc R U . . .
C01R C 0.2739(5) 0.8165(3) 0.2354(2) 0.0648(18) Uani 1 1 d . . . . .
H01O H 0.274701 0.857545 0.248075 0.078 Uiso 1 1 calc R U . . .
H01P H 0.214633 0.804344 0.230365 0.078 Uiso 1 1 calc R U . . .
C01S C 0.8536(4) 0.3615(3) 0.3790(2) 0.0573(16) Uani 1 1 d . . . . .
C01T C 0.0407(4) 0.6268(3) 0.4794(2) 0.0570(16) Uani 1 1 d . . . . .
C01U C 0.6210(4) 0.2473(3) 0.5641(2) 0.0609(18) Uani 1 1 d . . . . .
C01V C 0.8082(4) 0.4554(3) 0.1227(2) 0.0628(17) Uani 1 1 d . . . . .
H01Q H 0.761388 0.475523 0.137606 0.075 Uiso 1 1 calc R U . . .
H01R H 0.795783 0.411480 0.121981 0.075 Uiso 1 1 calc R U . . .
C01W C 0.7607(4) 0.4497(3) 0.3746(3) 0.0647(19) Uani 1 1 d . . . . .
H01W H 0.718626 0.474278 0.386879 0.078 Uiso 1 1 calc R U . . .
C01X C 0.1959(4) 0.3664(3) 0.6074(2) 0.0573(16) Uani 1 1 d . . . . .
C01Y C -0.0555(5) 0.7144(3) 0.4756(2) 0.0693(18) Uani 1 1 d . . . . .
H01S H -0.068916 0.748408 0.456766 0.104 Uiso 1 1 calc R U . . .
H01T H -0.034048 0.729842 0.502839 0.104 Uiso 1 1 calc R U . . .
H01U H -0.106432 0.690412 0.480294 0.104 Uiso 1 1 calc R U . . .
C01Z C 0.0260(4) 0.7990(3) 0.3385(2) 0.0629(17) Uani 1 1 d . . . . .
H01V H 0.013080 0.781289 0.310254 0.075 Uiso 1 1 calc R U . . .
H01X H 0.056783 0.837433 0.334278 0.075 Uiso 1 1 calc R U . . .
C020 C 0.0829(4) 0.3777(3) 0.6609(2) 0.0601(16) Uani 1 1 d . . . . .
H02A H 0.124314 0.382255 0.684531 0.072 Uiso 1 1 calc R U . . .
H02B H 0.062218 0.335454 0.660419 0.072 Uiso 1 1 calc R U . . .
C021 C -0.0606(4) 0.5645(3) 0.5954(2) 0.0596(16) Uani 1 1 d . . . . .
H02C H -0.107799 0.565208 0.574994 0.089 Uiso 1 1 calc R U . . .
H02D H -0.044489 0.606070 0.602675 0.089 Uiso 1 1 calc R U . . .
H02E H -0.077385 0.542965 0.621033 0.089 Uiso 1 1 calc R U . . .
C022 C 0.8100(5) 0.4793(3) 0.0765(2) 0.0681(18) Uani 1 1 d . . . . .
H022 H 0.855491 0.456789 0.061596 0.082 Uiso 1 1 calc R U . . .
C023 C 0.3136(5) 0.6948(3) 0.3198(3) 0.074(2) Uani 1 1 d . . . . .
C024 C 0.5777(4) 0.7560(3) 0.1789(2) 0.0651(17) Uani 1 1 d . . . . .
H02F H 0.585803 0.724024 0.157881 0.098 Uiso 1 1 calc R U . . .
H02G H 0.632654 0.771589 0.188386 0.098 Uiso 1 1 calc R U . . .
H02H H 0.544676 0.788999 0.166190 0.098 Uiso 1 1 calc R U . . .
C025 C 0.6130(4) 0.1705(3) 0.6211(2) 0.0644(17) Uani 1 1 d . . . . .
H02I H 0.627376 0.137375 0.601859 0.097 Uiso 1 1 calc R U . . .
H02J H 0.572546 0.155999 0.641943 0.097 Uiso 1 1 calc R U . . .
H02K H 0.664086 0.184640 0.635869 0.097 Uiso 1 1 calc R U . . .
C026 C 0.2669(6) 0.6687(3) 0.3541(2) 0.070(2) Uani 1 1 d . . . . .
H026 H 0.291566 0.635397 0.368712 0.084 Uiso 1 1 calc R U . . .
C027 C 0.7857(4) 0.4678(3) 0.3383(2) 0.0567(15) Uani 1 1 d . . . . .
C028 C 0.3213(4) 0.8160(3) 0.1947(2) 0.0620(17) Uani 1 1 d . . . . .
H02L H 0.304751 0.851264 0.177051 0.074 Uiso 1 1 calc R U . . .
H02M H 0.382585 0.818371 0.200614 0.074 Uiso 1 1 calc R U . . .
C029 C -0.0544(4) 0.8108(3) 0.3617(2) 0.0663(18) Uani 1 1 d . . . . .
H029 H -0.107324 0.793563 0.354217 0.080 Uiso 1 1 calc R U . . .
C02A C 0.6332(5) 0.3233(3) 0.5061(2) 0.0636(17) Uani 1 1 d . . . . .
H02N H 0.609369 0.355669 0.490243 0.076 Uiso 1 1 calc R U . . .
C02B C 0.3554(5) 0.3206(3) 0.58014(19) 0.0614(17) Uani 1 1 d . . . . .
C02C C 0.5310(4) 0.6668(3) 0.2732(2) 0.0604(16) Uani 1 1 d . . . . .
C02D C 0.5152(4) 0.5151(3) 0.4395(3) 0.0650(18) Uani 1 1 d . . . . .
H13 H 0.572298 0.527862 0.439638 0.078 Uiso 1 1 calc R U . . .
C02E C 0.3899(4) 0.1793(3) 0.6906(2) 0.0623(17) Uani 1 1 d . . . . .
H02O H 0.440277 0.200012 0.702514 0.075 Uiso 1 1 calc R U . . .
H02P H 0.364447 0.155472 0.713683 0.075 Uiso 1 1 calc R U . . .
C02F C 0.3109(4) 0.3562(4) 0.5551(3) 0.069(2) Uani 1 1 d . . . . .
H02Q H 0.332378 0.364671 0.527819 0.083 Uiso 1 1 calc R U . . .
C02G C 0.3486(5) 0.1007(4) 0.6396(2) 0.0706(19) Uani 1 1 d . . . . .
H02R H 0.301997 0.126780 0.629222 0.085 Uiso 1 1 calc R U . . .
H02S H 0.326591 0.073403 0.661716 0.085 Uiso 1 1 calc R U . . .
C02H C 0.1071(4) 0.5218(3) 0.5222(2) 0.0599(17) Uani 1 1 d . . . . .
C02I C 0.3841(5) 0.0635(3) 0.6029(2) 0.0698(18) Uani 1 1 d . . . . .
H02T H 0.338507 0.037653 0.590991 0.084 Uiso 1 1 calc R U . . .
H02U H 0.428605 0.036342 0.614215 0.084 Uiso 1 1 calc R U . . .
C02J C 0.0104(5) 0.4221(4) 0.6657(2) 0.073(2) Uani 1 1 d . . . . .
H02V H 0.031777 0.464075 0.667618 0.088 Uiso 1 1 calc R U . . .
H02W H -0.028794 0.419174 0.641033 0.088 Uiso 1 1 calc R U . . .
C02K C 0.7114(5) 0.3064(3) 0.4968(2) 0.0630(19) Uani 1 1 d . . . . .
C02L C 0.3521(4) 0.4787(4) 0.4367(2) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.294836 0.466480 0.435627 0.088 Uiso 1 1 calc R U . . .
C02M C 0.2323(6) 0.3833(3) 0.5661(2) 0.078(3) Uani 1 1 d . . . . .
C02N C 0.1907(5) 0.6880(3) 0.3670(2) 0.0648(19) Uani 1 1 d . . . . .
O02O O 0.4163(6) 0.6170(4) 0.3297(3) 0.156(4) Uani 1 1 d . . . . .
C02P C 0.3917(4) 0.4814(4) 0.4754(2) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.361574 0.471546 0.500235 0.086 Uiso 1 1 calc R U . . .
C02Q C 0.1386(5) 0.5407(3) 0.4866(3) 0.0662(19) Uani 1 1 d . . . . .
H02X H 0.183774 0.517493 0.475858 0.079 Uiso 1 1 calc R U . . .
C02R C 0.6774(4) 0.5494(3) 0.3215(2) 0.0604(16) Uani 1 1 d . . . . .
C02S C 0.5816(4) 0.2963(4) 0.5386(3) 0.072(2) Uani 1 1 d . . . . .
C02T C 0.4211(5) 0.1016(4) 0.5666(2) 0.081(2) Uani 1 1 d . . . . .
H02Y H 0.466234 0.127758 0.579412 0.098 Uiso 1 1 calc R U . . .
C02U C 0.4713(5) 0.5128(3) 0.4014(2) 0.0687(19) Uani 1 1 d . . . . .
H16 H 0.498300 0.525558 0.376228 0.082 Uiso 1 1 calc R U . . .
C02V C 0.3478(5) 0.7499(4) 0.1355(3) 0.073(2) Uani 1 1 d . . . . .
H02Z H 0.408610 0.749574 0.142854 0.087 Uiso 1 1 calc R U . . .
HA H 0.337589 0.783531 0.115288 0.087 Uiso 1 1 calc R U . . .
C02W C 0.1913(4) 0.4240(3) 0.5333(2) 0.0611(16) Uani 1 1 d . . . . .
C02X C 0.9172(5) 0.2591(3) 0.3729(2) 0.0674(18) Uani 1 1 d . . . . .
H02 H 0.965718 0.273617 0.356310 0.081 Uiso 1 1 calc R U . . .
HB H 0.872596 0.245911 0.352652 0.081 Uiso 1 1 calc R U . . .
C02Y C 0.7269(5) 0.4656(4) 0.0529(3) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.716595 0.421849 0.053103 0.121 Uiso 1 1 calc R U . . .
HC H 0.730349 0.479763 0.023522 0.121 Uiso 1 1 calc R U . . .
HD H 0.680564 0.486406 0.066993 0.121 Uiso 1 1 calc R U . . .
C02Z C 0.8233(7) 0.6167(4) 0.2064(3) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.791597 0.608914 0.180028 0.141 Uiso 1 1 calc R U . . .
HE H 0.877720 0.595937 0.205414 0.141 Uiso 1 1 calc R U . . .
HF H 0.832410 0.660315 0.209611 0.141 Uiso 1 1 calc R U . . .
C030 C 0.3458(5) 0.4866(3) 0.3573(2) 0.0703(19) Uani 1 1 d . . . . .
H17 H 0.358354 0.522463 0.339692 0.084 Uiso 1 1 calc R U . . .
HG H 0.284332 0.486053 0.362140 0.084 Uiso 1 1 calc R U . . .
C031 C -0.1234(5) 0.8699(4) 0.4163(3) 0.079(2) Uani 1 1 d . . . . .
H03A H -0.147240 0.835001 0.431672 0.095 Uiso 1 1 calc R U . . .
H03B H -0.164088 0.881850 0.393708 0.095 Uiso 1 1 calc R U . . .
C032 C 0.8317(6) 0.5475(4) 0.0738(3) 0.083(2) Uani 1 1 d . . . . .
H03C H 0.791813 0.570758 0.090709 0.124 Uiso 1 1 calc R U . . .
H03D H 0.828115 0.560797 0.044181 0.124 Uiso 1 1 calc R U . . .
H03E H 0.888990 0.554203 0.084829 0.124 Uiso 1 1 calc R U . . .
C033 C 0.4927(4) 0.3171(3) 0.5383(2) 0.0668(18) Uani 1 1 d . . . . .
C034 C 0.7390(5) 0.3836(3) 0.4386(2) 0.0674(18) Uani 1 1 d . . . . .
C035 C 0.1600(4) 0.6055(3) 0.4223(2) 0.0638(17) Uani 1 1 d . . . . .
C036 C 0.9441(5) 0.2066(4) 0.4003(3) 0.081(2) Uani 1 1 d . . . . .
H03F H 0.896700 0.195789 0.418802 0.097 Uiso 1 1 calc R U . . .
H03G H 0.954649 0.171416 0.381615 0.097 Uiso 1 1 calc R U . . .
C037 C 0.3940(5) 0.6653(4) 0.3103(3) 0.077(2) Uani 1 1 d . . . . .
C038 C -0.0793(5) 0.9830(4) 0.4292(2) 0.077(2) Uani 1 1 d . . . . .
H038 H -0.017694 0.977663 0.424334 0.092 Uiso 1 1 calc R U . . .
C039 C -0.1183(6) 1.0031(4) 0.3864(3) 0.088(2) Uani 1 1 d . . . . .
H03H H -0.177862 1.012971 0.390189 0.133 Uiso 1 1 calc R U . . .
H03I H -0.113433 0.970148 0.365761 0.133 Uiso 1 1 calc R U . . .
H03J H -0.088476 1.038833 0.376085 0.133 Uiso 1 1 calc R U . . .
C03A C -0.0870(6) 1.0335(4) 0.4618(3) 0.093(3) Uani 1 1 d . . . . .
H03K H -0.066274 1.071457 0.449765 0.140 Uiso 1 1 calc R U . . .
H03L H -0.053585 1.023268 0.487213 0.140 Uiso 1 1 calc R U . . .
H03M H -0.146189 1.038308 0.469509 0.140 Uiso 1 1 calc R U . . .
C03B C 0.5916(6) 0.5115(4) 0.1729(3) 0.086(2) Uani 1 1 d . . . . .
H18 H 0.593570 0.471566 0.158587 0.103 Uiso 1 1 calc R U . . .
HH H 0.646099 0.517657 0.187868 0.103 Uiso 1 1 calc R U . . .
C03C C -0.1109(6) 0.9222(4) 0.4467(3) 0.096(3) Uani 1 1 d . . . . .
H03N H -0.070644 0.908878 0.469114 0.115 Uiso 1 1 calc R U . . .
H03O H -0.165368 0.929736 0.460605 0.115 Uiso 1 1 calc R U . . .
C03D C 0.3707(6) 0.4275(4) 0.3320(3) 0.085(2) Uani 1 1 d . . . . .
H19 H 0.373880 0.393716 0.352627 0.102 Uiso 1 1 calc R U . . .
HI H 0.323927 0.418197 0.311960 0.102 Uiso 1 1 calc R U . . .
C03E C 0.5218(6) 0.5110(4) 0.2048(3) 0.091(3) Uani 1 1 d . . . . .
H20 H 0.467753 0.504452 0.189483 0.109 Uiso 1 1 calc R U . . .
HJ H 0.519227 0.551559 0.218189 0.109 Uiso 1 1 calc R U . . .
C03F C 0.3246(7) 0.6905(4) 0.1141(3) 0.095(3) Uani 1 1 d . . . . .
H03P H 0.335240 0.658299 0.135385 0.114 Uiso 1 1 calc R U . . .
H03Q H 0.262965 0.691587 0.109078 0.114 Uiso 1 1 calc R U . . .
C03G C 1.0945(6) 0.2236(5) 0.4039(3) 0.090(2) Uani 1 1 d . . . . .
H03R H 1.093157 0.262642 0.388417 0.108 Uiso 1 1 calc R U . . .
H03S H 1.099969 0.190658 0.382822 0.108 Uiso 1 1 calc R U . . .
C03H C 0.5298(7) 0.4629(5) 0.2405(3) 0.108(3) Uani 1 1 d . . . . .
H21 H 0.582343 0.469315 0.257237 0.130 Uiso 1 1 calc R U . . .
HK H 0.531147 0.421701 0.228181 0.130 Uiso 1 1 calc R U . . .
C03I C 0.3306(7) 0.6112(5) 0.0567(4) 0.110(3) Uani 1 1 d . . . . .
H03T H 0.361728 0.577531 0.069727 0.165 Uiso 1 1 calc R U . . .
H03U H 0.340405 0.611623 0.026091 0.165 Uiso 1 1 calc R U . . .
H03V H 0.270348 0.606236 0.061801 0.165 Uiso 1 1 calc R U . . .
C03J C 0.4514(6) 0.4701(4) 0.2696(3) 0.090(2) Uani 1 1 d . . . . .
H22 H 0.449504 0.512313 0.280135 0.108 Uiso 1 1 calc R U . . .
HL H 0.399769 0.463119 0.252262 0.108 Uiso 1 1 calc R U . . .
C03K C 0.4513(5) 0.4273(5) 0.3072(3) 0.091(2) Uani 1 1 d . . . . .
H23 H 0.498494 0.438283 0.326619 0.109 Uiso 1 1 calc R U . . .
HM H 0.461658 0.385645 0.296937 0.109 Uiso 1 1 calc R U . . .
C03L C 0.4639(7) 0.0593(6) 0.5339(3) 0.125(4) Uani 1 1 d . . . . .
H03W H 0.497409 0.028641 0.548906 0.187 Uiso 1 1 calc R U . . .
H03X H 0.500631 0.083340 0.515699 0.187 Uiso 1 1 calc R U . . .
H03Y H 0.420584 0.039395 0.516351 0.187 Uiso 1 1 calc R U . . .
C03M C 0.3559(8) 0.1441(5) 0.5455(3) 0.114(3) Uani 1 1 d . . . . .
H03Z H 0.309840 0.120034 0.533206 0.172 Uiso 1 1 calc R U . . .
HN H 0.382945 0.167480 0.523088 0.172 Uiso 1 1 calc R U . . .
HO H 0.333506 0.171842 0.566801 0.172 Uiso 1 1 calc R U . . .
C03N C 1.2537(6) 0.2444(5) 0.4149(3) 0.103(3) Uani 1 1 d . . . . .
H03 H 1.260690 0.224151 0.386817 0.123 Uiso 1 1 calc R U . . .
C03O C 1.1671(6) 0.2225(6) 0.4334(3) 0.111(3) Uani 1 1 d . . . . .
H3 H 1.174273 0.180620 0.443952 0.133 Uiso 1 1 calc R U . . .
HP H 1.153753 0.248331 0.458084 0.133 Uiso 1 1 calc R U . . .
C03P C 0.3607(7) 0.6704(6) 0.0760(4) 0.134(5) Uani 1 1 d . . . . .
H4 H 0.327132 0.697474 0.056689 0.160 Uiso 1 1 calc R U . . .
C03Q C 0.5799(8) 0.5609(4) 0.1394(3) 0.106(3) Uani 1 1 d . . . . .
H24 H 0.530312 0.551693 0.121727 0.159 Uiso 1 1 calc R U . . .
HQ H 0.629873 0.562655 0.121650 0.159 Uiso 1 1 calc R U . . .
HR H 0.572071 0.599995 0.153488 0.159 Uiso 1 1 calc R U . . .
C03R C 0.4439(7) 0.6896(5) 0.0614(4) 0.107(3) Uani 1 1 d . . . . .
H5 H 0.461205 0.726367 0.076657 0.160 Uiso 1 1 calc R U . . .
HS H 0.441042 0.698032 0.030914 0.160 Uiso 1 1 calc R U . . .
HT H 0.484937 0.657383 0.066975 0.160 Uiso 1 1 calc R U . . .
C03S C -0.2784(7) 0.4032(5) 0.7900(3) 0.104(3) Uani 1 1 d . . . . .
H6 H -0.268661 0.359642 0.786556 0.156 Uiso 1 1 calc R U . . .
HU H -0.338914 0.411477 0.788100 0.156 Uiso 1 1 calc R U . . .
HV H -0.256613 0.416141 0.817830 0.156 Uiso 1 1 calc R U . . .
C03T C -0.1062(7) 0.4387(5) 0.7082(3) 0.105(3) Uani 1 1 d . . . . .
H7 H -0.141009 0.436555 0.681978 0.126 Uiso 1 1 calc R U . . .
HW H -0.093646 0.481734 0.714432 0.126 Uiso 1 1 calc R U . . .
C03U C -0.1568(8) 0.4073(8) 0.7485(4) 0.142(5) Uani 1 1 d . . . . .
H8 H -0.167505 0.364020 0.742137 0.170 Uiso 1 1 calc R U . . .
HX H -0.120825 0.409327 0.774418 0.170 Uiso 1 1 calc R U . . .
C03V C -0.2346(8) 0.4367(6) 0.7563(4) 0.119(4) Uani 1 1 d . . . . .
H9 H -0.269889 0.433579 0.729845 0.143 Uiso 1 1 calc R U . . .
C03W C 1.2546(8) 0.3120(5) 0.4074(4) 0.121(4) Uani 1 1 d . . . . .
H10 H 1.213572 0.322255 0.385002 0.181 Uiso 1 1 calc R U . . .
HY H 1.310920 0.324532 0.398724 0.181 Uiso 1 1 calc R U . . .
HZ H 1.239828 0.333060 0.433611 0.181 Uiso 1 1 calc R U . . .
C03X C 1.3247(9) 0.2230(8) 0.4437(5) 0.163(6) Uani 1 1 d . . . . .
H11 H 1.309502 0.229709 0.473346 0.245 Uiso 1 1 calc R U . . .
H25 H 1.375955 0.245714 0.437423 0.245 Uiso 1 1 calc R U . . .
H26 H 1.334512 0.179739 0.439031 0.245 Uiso 1 1 calc R U . . .
C03Y C -0.2201(14) 0.5044(8) 0.7654(5) 0.194(8) Uani 1 1 d . . . . .
H12 H -0.273037 0.526532 0.761271 0.291 Uiso 1 1 calc R U . . .
H27 H -0.177804 0.520297 0.746073 0.291 Uiso 1 1 calc R U . . .
H28 H -0.200162 0.509513 0.794792 0.291 Uiso 1 1 calc R U . . .


_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
P001 F002 1.606(4) . ?
P001 F003 1.587(4) . ?
P001 F004 1.584(4) . ?
P001 F006 1.592(4) . ?
P001 F00B 1.591(5) . ?
P001 F00L 1.597(5) . ?
O005 C019 1.337(9) . ?
O005 C01G 1.411(7) . ?
O007 C01N 1.428(7) . ?
O007 C01Q 1.433(8) . ?
O008 C013 1.323(9) . ?
O008 C01D 1.415(7) . ?
O009 C012 1.321(9) . ?
O009 C01A 1.428(7) . ?
O00A C02E 1.434(8) . ?
O00A C02G 1.427(8) . ?
O00C C01S 1.382(8) . ?
O00C C02X 1.462(8) . ?
O00D C01F 1.331(9) . ?
O00D C021 1.416(7) . ?
N00E H00E 0.8600 . ?
N00E C027 1.519(8) . ?
N00E C02R 1.341(8) . ?
O00F C01J 1.385(9) . ?
O00F C02Z 1.474(9) . ?
O00G C016 1.316(10) . ?
O00G C024 1.379(8) . ?
O00H C01E 1.360(9) . ?
O00H C01R 1.465(7) . ?
O00I C01X 1.375(9) . ?
O00I C020 1.448(8) . ?
O00J C01U 1.369(9) . ?
O00J C025 1.435(8) . ?
O00K C029 1.393(8) . ?
O00K C031 1.488(9) . ?
N00M H00M 0.8600 . ?
N00M C02K 1.550(9) . ?
N00M C034 1.313(8) . ?
O00N C01K 1.337(10) . ?
O00N C01Z 1.429(7) . ?
O00O C01T 1.380(9) . ?
O00O C01Y 1.430(9) . ?
N00P H00P 0.8600 . ?
N00P C02C 1.524(8) . ?
N00P C037 1.252(9) . ?
N00Q H00Q 0.8600 . ?
N00Q C02H 1.572(9) . ?
N00Q C02W 1.315(8) . ?
N00R H00R 0.8600 . ?
N00R C02N 1.580(10) . ?
N00R C035 1.315(8) . ?
N00S H00S 0.8600 . ?
N00S C02B 1.550(9) . ?
N00S C033 1.340(9) . ?
O00T C02W 1.235(8) . ?
O00U C036 1.414(9) . ?
O00U C03G 1.402(10) . ?
O00V C035 1.230(8) . ?
O00W C02R 1.215(8) . ?
N00X C02L 1.353(8) . ?
N00X C02U 1.332(10) . ?
N00X C030 1.458(9) . ?
O00Y C028 1.410(8) . ?
O00Y C02V 1.385(9) . ?
O00Z C033 1.219(8) . ?
O010 C034 1.242(8) . ?
C011 H011 0.9300 . ?
C011 C013 1.420(10) . ?
C011 C01U 1.367(10) . ?
C012 C015 1.403(10) . ?
C012 C027 1.420(9) . ?
C013 C02K 1.406(8) . ?
C014 H014 0.9300 . ?
C014 C016 1.452(10) . ?
C014 C01J 1.361(9) . ?
C015 H015 0.9300 . ?
C015 C01S 1.348(9) . ?
C016 C02C 1.408(9) . ?
C017 H017 0.9300 . ?
C017 C01F 1.407(9) . ?
C017 C01T 1.358(9) . ?
O018 C02J 1.382(10) . ?
O018 C03T 1.378(12) . ?
C019 C01C 1.397(10) . ?
C019 C02B 1.432(9) . ?
C01A H01A 0.9700 . ?
C01A H01B 0.9700 . ?
C01A C01N 1.464(10) . ?
C01B H01C 0.9300 . ?
C01B C01E 1.387(10) . ?
C01B C01K 1.415(10) . ?
C01C H01D 0.9300 . ?
C01C C01X 1.363(10) . ?
C01D H01E 0.9600 . ?
C01D H01F 0.9600 . ?
C01D H01G 0.9600 . ?
C01E C023 1.440(9) . ?
C01F C02H 1.406(9) . ?
C01G H01H 0.9700 . ?
C01G H01I 0.9700 . ?
C01G C02E 1.486(10) . ?
O01H H01Y 0.8500 . ?
O01H H 0.8495 . ?
C01I H01J 0.9300 . ?
C01I C01O 1.388(10) . ?
C01I C02C 1.269(9) . ?
C01J C01O 1.478(10) . ?
C01K C02N 1.391(9) . ?
C01L C01L 1.473(14) 3_666 ?
C01L C02D 1.404(9) . ?
C01L C02P 1.389(10) . ?
C01M C01S 1.486(10) . ?
C01M C01W 1.377(10) . ?
C01M C034 1.469(9) . ?
C01N H01K 0.9700 . ?
C01N H01L 0.9700 . ?
C01O C02R 1.469(9) . ?
C01P C01T 1.474(10) . ?
C01P C02Q 1.394(11) . ?
C01P C035 1.463(9) . ?
C01Q H01M 0.9700 . ?
C01Q H01N 0.9700 . ?
C01Q C01V 1.499(9) . ?
C01R H01O 0.9700 . ?
C01R H01P 0.9700 . ?
C01R C028 1.469(10) . ?
C01U C02S 1.451(10) . ?
C01V H01Q 0.9700 . ?
C01V H01R 0.9700 . ?
C01V C022 1.521(10) . ?
C01W H01W 0.9300 . ?
C01W C027 1.254(10) . ?
C01X C02M 1.449(10) . ?
C01Y H01S 0.9600 . ?
C01Y H01T 0.9600 . ?
C01Y H01U 0.9600 . ?
C01Z H01V 0.9700 . ?
C01Z H01X 0.9700 . ?
C01Z C029 1.474(11) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C02J 1.491(11) . ?
C021 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C022 H022 0.9800 . ?
C022 C02Y 1.505(10) . ?
C022 C032 1.516(10) . ?
C023 C026 1.411(11) . ?
C023 C037 1.440(10) . ?
C024 H02F 0.9600 . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C025 H02I 0.9600 . ?
C025 H02J 0.9600 . ?
C025 H02K 0.9600 . ?
C026 H026 0.9300 . ?
C026 C02N 1.325(11) . ?
C028 H02L 0.9700 . ?
C028 H02M 0.9700 . ?
C029 H029 0.9300 . ?
C02A H02N 0.9300 . ?
C02A C02K 1.308(10) . ?
C02A C02S 1.420(11) . ?
C02B C02F 1.287(11) . ?
C02D H13 0.9300 . ?
C02D C02U 1.354(10) . ?
C02E H02O 0.9700 . ?
C02E H02P 0.9700 . ?
C02F H02Q 0.9300 . ?
C02F C02M 1.403(11) . ?
C02G H02R 0.9700 . ?
C02G H02S 0.9700 . ?
C02G C02I 1.504(10) . ?
C02H C02Q 1.278(10) . ?
C02I H02T 0.9700 . ?
C02I H02U 0.9700 . ?
C02I C02T 1.513(11) . ?
C02J H02V 0.9700 . ?
C02J H02W 0.9700 . ?
C02L H14 0.9300 . ?
C02L C02P 1.340(11) . ?
C02M C02W 1.479(9) . ?
O02O C037 1.250(9) . ?
C02P H15 0.9300 . ?
C02Q H02X 0.9300 . ?
C02S C033 1.456(10) . ?
C02T H02Y 0.9800 . ?
C02T C03L 1.526(12) . ?
C02T C03M 1.510(14) . ?
C02U H16 0.9300 . ?
C02V H02Z 0.9700 . ?
C02V HA 0.9700 . ?
C02V C03F 1.487(11) . ?
C02X H02 0.9700 . ?
C02X HB 0.9700 . ?
C02X C036 1.474(11) . ?
C02Y H1 0.9600 . ?
C02Y HC 0.9600 . ?
C02Y HD 0.9600 . ?
C02Z H2 0.9600 . ?
C02Z HE 0.9600 . ?
C02Z HF 0.9600 . ?
C030 H17 0.9700 . ?
C030 HG 0.9700 . ?
C030 C03D 1.550(11) . ?
C031 H03A 0.9700 . ?
C031 H03B 0.9700 . ?
C031 C03C 1.481(12) . ?
C032 H03C 0.9600 . ?
C032 H03D 0.9600 . ?
C032 H03E 0.9600 . ?
C036 H03F 0.9700 . ?
C036 H03G 0.9700 . ?
C038 H038 0.9800 . ?
C038 C039 1.511(11) . ?
C038 C03A 1.493(10) . ?
C038 C03C 1.507(13) . ?
C039 H03H 0.9600 . ?
C039 H03I 0.9600 . ?
C039 H03J 0.9600 . ?
C03A H03K 0.9600 . ?
C03A H03L 0.9600 . ?
C03A H03M 0.9600 . ?
C03B H18 0.9700 . ?
C03B HH 0.9700 . ?
C03B C03E 1.480(12) . ?
C03B C03Q 1.495(13) . ?
C03C H03N 0.9700 . ?
C03C H03O 0.9700 . ?
C03D H19 0.9700 . ?
C03D HI 0.9700 . ?
C03D C03K 1.480(12) . ?
C03E H20 0.9700 . ?
C03E HJ 0.9700 . ?
C03E C03H 1.521(14) . ?
C03F H03P 0.9700 . ?
C03F H03Q 0.9700 . ?
C03F C03P 1.384(13) . ?
C03G H03R 0.9700 . ?
C03G H03S 0.9700 . ?
C03G C03O 1.441(13) . ?
C03H H21 0.9700 . ?
C03H HK 0.9700 . ?
C03H C03J 1.534(13) . ?
C03I H03T 0.9600 . ?
C03I H03U 0.9600 . ?
C03I H03V 0.9600 . ?
C03I C03P 1.485(12) . ?
C03J H22 0.9700 . ?
C03J HL 0.9700 . ?
C03J C03K 1.489(13) . ?
C03K H23 0.9700 . ?
C03K HM 0.9700 . ?
C03L H03W 0.9600 . ?
C03L H03X 0.9600 . ?
C03L H03Y 0.9600 . ?
C03M H03Z 0.9600 . ?
C03M HN 0.9600 . ?
C03M HO 0.9600 . ?
C03N H03 0.9800 . ?
C03N C03O 1.546(14) . ?
C03N C03W 1.482(15) . ?
C03N C03X 1.481(15) . ?
C03O H3 0.9700 . ?
C03O HP 0.9700 . ?
C03P H4 0.9800 . ?
C03P C03R 1.439(14) . ?
C03Q H24 0.9600 . ?
C03Q HQ 0.9600 . ?
C03Q HR 0.9600 . ?
C03R H5 0.9600 . ?
C03R HS 0.9600 . ?
C03R HT 0.9600 . ?
C03S H6 0.9600 . ?
C03S HU 0.9600 . ?
C03S HV 0.9600 . ?
C03S C03V 1.449(14) . ?
C03T H7 0.9700 . ?
C03T HW 0.9700 . ?
C03T C03U 1.633(16) . ?
C03U H8 0.9700 . ?
C03U HX 0.9700 . ?
C03U C03V 1.392(16) . ?
C03V H9 0.9800 . ?
C03V C03Y 1.509(18) . ?
C03W H10 0.9600 . ?
C03W HY 0.9600 . ?
C03W HZ 0.9600 . ?
C03X H11 0.9600 . ?
C03X H25 0.9600 . ?
C03X H26 0.9600 . ?
C03Y H12 0.9600 . ?
C03Y H27 0.9600 . ?
C03Y H28 0.9600 . ?

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
F003 P001 F002 179.2(2) . . ?
F003 P001 F006 90.5(2) . . ?
F003 P001 F00B 90.0(2) . . ?
F003 P001 F00L 89.9(3) . . ?
F004 P001 F002 90.3(2) . . ?
F004 P001 F003 88.9(2) . . ?
F004 P001 F006 179.0(3) . . ?
F004 P001 F00B 89.6(3) . . ?
F004 P001 F00L 90.9(3) . . ?
F006 P001 F002 90.3(2) . . ?
F00B P001 F002 89.8(2) . . ?
F00B P001 F006 91.3(3) . . ?
F00L P001 F002 90.3(2) . . ?
F00L P001 F006 88.2(3) . . ?
F00L P001 F00B 179.5(3) . . ?
C019 O005 C01G 117.3(5) . . ?
C01Q O007 C01N 110.8(5) . . ?
C013 O008 C01D 118.7(5) . . ?
C012 O009 C01A 117.6(5) . . ?
C02G O00A C02E 114.0(5) . . ?
C01S O00C C02X 117.8(5) . . ?
C01F O00D C021 117.2(5) . . ?
C027 N00E H00E 119.5 . . ?
C02R N00E H00E 119.5 . . ?
C02R N00E C027 121.0(5) . . ?
C01J O00F C02Z 119.9(5) . . ?
C016 O00G C024 117.0(5) . . ?
C01E O00H C01R 120.3(5) . . ?
C01X O00I C020 120.1(5) . . ?
C01U O00J C025 119.9(5) . . ?
C029 O00K C031 111.7(5) . . ?
C02K N00M H00M 119.5 . . ?
C034 N00M H00M 119.5 . . ?
C034 N00M C02K 121.1(5) . . ?
C01K O00N C01Z 117.8(5) . . ?
C01T O00O C01Y 118.7(5) . . ?
C02C N00P H00P 118.8 . . ?
C037 N00P H00P 118.8 . . ?
C037 N00P C02C 122.5(5) . . ?
C02H N00Q H00Q 119.8 . . ?
C02W N00Q H00Q 119.8 . . ?
C02W N00Q C02H 120.4(5) . . ?
C02N N00R H00R 119.5 . . ?
C035 N00R H00R 119.5 . . ?
C035 N00R C02N 120.9(5) . . ?
C02B N00S H00S 119.6 . . ?
C033 N00S H00S 119.6 . . ?
C033 N00S C02B 120.8(5) . . ?
C036 O00U C03G 114.6(6) . . ?
C02L N00X C030 121.9(6) . . ?
C02U N00X C02L 117.0(6) . . ?
C02U N00X C030 121.1(6) . . ?
C02V O00Y C028 115.4(6) . . ?
C013 C011 H011 119.4 . . ?
C01U C011 H011 119.4 . . ?
C01U C011 C013 121.2(6) . . ?
O009 C012 C015 126.5(6) . . ?
O009 C012 C027 112.8(6) . . ?
C015 C012 C027 120.8(7) . . ?
O008 C013 C011 125.5(5) . . ?
O008 C013 C02K 114.2(7) . . ?
C02K C013 C011 120.2(8) . . ?
C016 C014 H014 118.9 . . ?
C01J C014 H014 118.9 . . ?
C01J C014 C016 122.2(6) . . ?
C012 C015 H015 119.7 . . ?
C01S C015 C012 120.7(6) . . ?
C01S C015 H015 119.7 . . ?
O00G C016 C014 125.6(5) . . ?
O00G C016 C02C 116.6(6) . . ?
C02C C016 C014 117.8(7) . . ?
C01F C017 H017 119.6 . . ?
C01T C017 H017 119.6 . . ?
C01T C017 C01F 120.8(6) . . ?
C03T O018 C02J 111.8(7) . . ?
O005 C019 C01C 126.6(6) . . ?
O005 C019 C02B 113.6(7) . . ?
C01C C019 C02B 119.8(7) . . ?
O009 C01A H01A 110.3 . . ?
O009 C01A H01B 110.3 . . ?
O009 C01A C01N 107.3(5) . . ?
H01A C01A H01B 108.5 . . ?
C01N C01A H01A 110.3 . . ?
C01N C01A H01B 110.3 . . ?
C01E C01B H01C 118.8 . . ?
C01E C01B C01K 122.5(6) . . ?
C01K C01B H01C 118.8 . . ?
C019 C01C H01D 119.4 . . ?
C01X C01C C019 121.2(6) . . ?
C01X C01C H01D 119.4 . . ?
O008 C01D H01E 109.5 . . ?
O008 C01D H01F 109.5 . . ?
O008 C01D H01G 109.5 . . ?
H01E C01D H01F 109.5 . . ?
H01E C01D H01G 109.5 . . ?
H01F C01D H01G 109.5 . . ?
O00H C01E C01B 124.0(5) . . ?
O00H C01E C023 117.9(7) . . ?
C01B C01E C023 118.0(7) . . ?
O00D C01F C017 125.7(6) . . ?
O00D C01F C02H 113.8(6) . . ?
C02H C01F C017 120.5(7) . . ?
O005 C01G H01H 110.4 . . ?
O005 C01G H01I 110.4 . . ?
O005 C01G C02E 106.9(5) . . ?
H01H C01G H01I 108.6 . . ?
C02E C01G H01H 110.4 . . ?
C02E C01G H01I 110.4 . . ?
H01Y O01H H 104.6 . . ?
C01O C01I H01J 114.5 . . ?
C02C C01I H01J 114.5 . . ?
C02C C01I C01O 130.9(7) . . ?
O00F C01J C01O 119.5(6) . . ?
C014 C01J O00F 122.2(6) . . ?
C014 C01J C01O 118.2(7) . . ?
O00N C01K C01B 125.7(6) . . ?
O00N C01K C02N 115.8(7) . . ?
C02N C01K C01B 118.3(8) . . ?
C02D C01L C01L 124.0(7) . 3_666 ?
C02P C01L C01L 121.4(7) . 3_666 ?
C02P C01L C02D 114.6(7) . . ?
C01W C01M C01S 113.6(6) . . ?
C01W C01M C034 120.4(7) . . ?
C034 C01M C01S 125.6(7) . . ?
O007 C01N C01A 108.8(5) . . ?
O007 C01N H01K 109.9 . . ?
O007 C01N H01L 109.9 . . ?
C01A C01N H01K 109.9 . . ?
C01A C01N H01L 109.9 . . ?
H01K C01N H01L 108.3 . . ?
C01I C01O C01J 113.3(6) . . ?
C01I C01O C02R 120.9(7) . . ?
C02R C01O C01J 125.7(7) . . ?
C02Q C01P C01T 114.6(6) . . ?
C02Q C01P C035 118.8(7) . . ?
C035 C01P C01T 126.5(8) . . ?
O007 C01Q H01M 109.9 . . ?
O007 C01Q H01N 109.9 . . ?
O007 C01Q C01V 109.1(6) . . ?
H01M C01Q H01N 108.3 . . ?
C01V C01Q H01M 109.9 . . ?
C01V C01Q H01N 109.9 . . ?
O00H C01R H01O 110.4 . . ?
O00H C01R H01P 110.4 . . ?
O00H C01R C028 106.6(5) . . ?
H01O C01R H01P 108.6 . . ?
C028 C01R H01O 110.4 . . ?
C028 C01R H01P 110.4 . . ?
O00C C01S C01M 120.5(6) . . ?
C015 C01S O00C 120.9(6) . . ?
C015 C01S C01M 118.6(6) . . ?
O00O C01T C01P 119.1(6) . . ?
C017 C01T O00O 122.3(6) . . ?
C017 C01T C01P 118.6(7) . . ?
O00J C01U C02S 119.5(6) . . ?
C011 C01U O00J 121.9(5) . . ?
C011 C01U C02S 118.6(7) . . ?
C01Q C01V H01Q 108.5 . . ?
C01Q C01V H01R 108.5 . . ?
C01Q C01V C022 115.0(6) . . ?
H01Q C01V H01R 107.5 . . ?
C022 C01V H01Q 108.5 . . ?
C022 C01V H01R 108.5 . . ?
C01M C01W H01W 114.7 . . ?
C027 C01W C01M 130.6(8) . . ?
C027 C01W H01W 114.7 . . ?
O00I C01X C02M 119.1(6) . . ?
C01C C01X O00I 122.9(6) . . ?
C01C C01X C02M 118.1(7) . . ?
O00O C01Y H01S 109.5 . . ?
O00O C01Y H01T 109.5 . . ?
O00O C01Y H01U 109.5 . . ?
H01S C01Y H01T 109.5 . . ?
H01S C01Y H01U 109.5 . . ?
H01T C01Y H01U 109.5 . . ?
O00N C01Z H01V 109.9 . . ?
O00N C01Z H01X 109.9 . . ?
O00N C01Z C029 108.8(6) . . ?
H01V C01Z H01X 108.3 . . ?
C029 C01Z H01V 109.9 . . ?
C029 C01Z H01X 109.9 . . ?
O00I C020 H02A 110.9 . . ?
O00I C020 H02B 110.9 . . ?
O00I C020 C02J 104.4(5) . . ?
H02A C020 H02B 108.9 . . ?
C02J C020 H02A 110.9 . . ?
C02J C020 H02B 110.9 . . ?
O00D C021 H02C 109.5 . . ?
O00D C021 H02D 109.5 . . ?
O00D C021 H02E 109.5 . . ?
H02C C021 H02D 109.5 . . ?
H02C C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C01V C022 H022 107.2 . . ?
C01V C022 C032 113.0(6) . . ?
C02Y C022 C01V 111.0(6) . . ?
C02Y C022 H022 107.2 . . ?
C02Y C022 C032 110.9(6) . . ?
C032 C022 H022 107.2 . . ?
C026 C023 C01E 116.4(7) . . ?
C026 C023 C037 115.7(7) . . ?
C037 C023 C01E 127.8(8) . . ?
O00G C024 H02F 109.5 . . ?
O00G C024 H02G 109.5 . . ?
O00G C024 H02H 109.5 . . ?
H02F C024 H02G 109.5 . . ?
H02F C024 H02H 109.5 . . ?
H02G C024 H02H 109.5 . . ?
O00J C025 H02I 109.5 . . ?
O00J C025 H02J 109.5 . . ?
O00J C025 H02K 109.5 . . ?
H02I C025 H02J 109.5 . . ?
H02I C025 H02K 109.5 . . ?
H02J C025 H02K 109.5 . . ?
C023 C026 H026 117.5 . . ?
C02N C026 C023 125.0(6) . . ?
C02N C026 H026 117.5 . . ?
C012 C027 N00E 116.0(6) . . ?
C01W C027 N00E 128.1(6) . . ?
C01W C027 C012 115.8(7) . . ?
O00Y C028 C01R 108.1(6) . . ?
O00Y C028 H02L 110.1 . . ?
O00Y C028 H02M 110.1 . . ?
C01R C028 H02L 110.1 . . ?
C01R C028 H02M 110.1 . . ?
H02L C028 H02M 108.4 . . ?
O00K C029 C01Z 111.3(5) . . ?
O00K C029 H029 124.3 . . ?
C01Z C029 H029 124.3 . . ?
C02K C02A H02N 117.3 . . ?
C02K C02A C02S 125.5(6) . . ?
C02S C02A H02N 117.3 . . ?
C019 C02B N00S 115.1(6) . . ?
C02F C02B N00S 126.6(6) . . ?
C02F C02B C019 118.3(7) . . ?
C016 C02C N00P 119.9(6) . . ?
C01I C02C N00P 122.8(6) . . ?
C01I C02C C016 117.3(7) . . ?
C01L C02D H13 118.9 . . ?
C02U C02D C01L 122.2(6) . . ?
C02U C02D H13 118.9 . . ?
O00A C02E C01G 113.6(5) . . ?
O00A C02E H02O 108.8 . . ?
O00A C02E H02P 108.8 . . ?
C01G C02E H02O 108.8 . . ?
C01G C02E H02P 108.8 . . ?
H02O C02E H02P 107.7 . . ?
C02B C02F H02Q 117.7 . . ?
C02B C02F C02M 124.6(7) . . ?
C02M C02F H02Q 117.7 . . ?
O00A C02G H02R 110.1 . . ?
O00A C02G H02S 110.1 . . ?
O00A C02G C02I 108.1(5) . . ?
H02R C02G H02S 108.4 . . ?
C02I C02G H02R 110.1 . . ?
C02I C02G H02S 110.1 . . ?
C01F C02H N00Q 116.3(6) . . ?
C02Q C02H N00Q 126.4(6) . . ?
C02Q C02H C01F 117.3(7) . . ?
C02G C02I H02T 108.6 . . ?
C02G C02I H02U 108.6 . . ?
C02G C02I C02T 114.5(7) . . ?
H02T C02I H02U 107.6 . . ?
C02T C02I H02T 108.6 . . ?
C02T C02I H02U 108.6 . . ?
O018 C02J C020 106.5(6) . . ?
O018 C02J H02V 110.4 . . ?
O018 C02J H02W 110.4 . . ?
C020 C02J H02V 110.4 . . ?
C020 C02J H02W 110.4 . . ?
H02V C02J H02W 108.6 . . ?
C013 C02K N00M 117.0(7) . . ?
C02A C02K N00M 124.8(5) . . ?
C02A C02K C013 118.1(7) . . ?
N00X C02L H14 118.1 . . ?
C02P C02L N00X 123.9(7) . . ?
C02P C02L H14 118.1 . . ?
C01X C02M C02W 125.6(8) . . ?
C02F C02M C01X 117.5(7) . . ?
C02F C02M C02W 116.8(7) . . ?
C01K C02N N00R 115.2(7) . . ?
C026 C02N N00R 125.1(5) . . ?
C026 C02N C01K 119.7(8) . . ?
C01L C02P H15 119.7 . . ?
C02L C02P C01L 120.6(6) . . ?
C02L C02P H15 119.7 . . ?
C01P C02Q H02X 115.9 . . ?
C02H C02Q C01P 128.1(7) . . ?
C02H C02Q H02X 115.9 . . ?
N00E C02R C01O 115.4(6) . . ?
O00W C02R N00E 122.7(6) . . ?
O00W C02R C01O 122.0(7) . . ?
C01U C02S C033 128.6(8) . . ?
C02A C02S C01U 116.4(6) . . ?
C02A C02S C033 114.6(7) . . ?
C02I C02T H02Y 107.2 . . ?
C02I C02T C03L 109.8(8) . . ?
C03L C02T H02Y 107.2 . . ?
C03M C02T C02I 113.0(8) . . ?
C03M C02T H02Y 107.2 . . ?
C03M C02T C03L 112.1(8) . . ?
N00X C02U C02D 121.6(6) . . ?
N00X C02U H16 119.2 . . ?
C02D C02U H16 119.2 . . ?
O00Y C02V H02Z 109.0 . . ?
O00Y C02V HA 109.0 . . ?
O00Y C02V C03F 112.7(7) . . ?
H02Z C02V HA 107.8 . . ?
C03F C02V H02Z 109.0 . . ?
C03F C02V HA 109.0 . . ?
N00Q C02W C02M 113.2(6) . . ?
O00T C02W N00Q 123.0(6) . . ?
O00T C02W C02M 123.4(7) . . ?
O00C C02X H02 109.6 . . ?
O00C C02X HB 109.6 . . ?
O00C C02X C036 110.2(6) . . ?
H02 C02X HB 108.1 . . ?
C036 C02X H02 109.6 . . ?
C036 C02X HB 109.6 . . ?
C022 C02Y H1 109.5 . . ?
C022 C02Y HC 109.5 . . ?
C022 C02Y HD 109.5 . . ?
H1 C02Y HC 109.5 . . ?
H1 C02Y HD 109.5 . . ?
HC C02Y HD 109.5 . . ?
O00F C02Z H2 109.5 . . ?
O00F C02Z HE 109.5 . . ?
O00F C02Z HF 109.5 . . ?
H2 C02Z HE 109.5 . . ?
H2 C02Z HF 109.5 . . ?
HE C02Z HF 109.5 . . ?
N00X C030 H17 108.9 . . ?
N00X C030 HG 108.9 . . ?
N00X C030 C03D 113.5(6) . . ?
H17 C030 HG 107.7 . . ?
C03D C030 H17 108.9 . . ?
C03D C030 HG 108.9 . . ?
O00K C031 H03A 109.3 . . ?
O00K C031 H03B 109.3 . . ?
O00K C031 C03C 111.5(7) . . ?
H03A C031 H03B 108.0 . . ?
C03C C031 H03A 109.3 . . ?
C03C C031 H03B 109.3 . . ?
C022 C032 H03C 109.5 . . ?
C022 C032 H03D 109.5 . . ?
C022 C032 H03E 109.5 . . ?
H03C C032 H03D 109.5 . . ?
H03C C032 H03E 109.5 . . ?
H03D C032 H03E 109.5 . . ?
N00S C033 C02S 113.5(6) . . ?
O00Z C033 N00S 120.8(7) . . ?
O00Z C033 C02S 125.8(7) . . ?
N00M C034 C01M 116.7(6) . . ?
O010 C034 N00M 122.3(7) . . ?
O010 C034 C01M 120.7(7) . . ?
N00R C035 C01P 112.4(7) . . ?
O00V C035 N00R 122.6(7) . . ?
O00V C035 C01P 124.9(7) . . ?
O00U C036 C02X 116.0(7) . . ?
O00U C036 H03F 108.3 . . ?
O00U C036 H03G 108.3 . . ?
C02X C036 H03F 108.3 . . ?
C02X C036 H03G 108.3 . . ?
H03F C036 H03G 107.4 . . ?
N00P C037 C023 117.6(7) . . ?
N00P C037 O02O 121.8(7) . . ?
O02O C037 C023 120.6(8) . . ?
C039 C038 H038 106.2 . . ?
C039 C038 C03A 110.1(7) . . ?
C039 C038 C03C 115.8(7) . . ?
C03A C038 H038 106.2 . . ?
C03C C038 H038 106.2 . . ?
C03C C038 C03A 111.6(8) . . ?
C038 C039 H03H 109.5 . . ?
C038 C039 H03I 109.5 . . ?
C038 C039 H03J 109.5 . . ?
H03H C039 H03I 109.5 . . ?
H03H C039 H03J 109.5 . . ?
H03I C039 H03J 109.5 . . ?
C038 C03A H03K 109.5 . . ?
C038 C03A H03L 109.5 . . ?
C038 C03A H03M 109.5 . . ?
H03K C03A H03L 109.5 . . ?
H03K C03A H03M 109.5 . . ?
H03L C03A H03M 109.5 . . ?
H18 C03B HH 107.8 . . ?
C03E C03B H18 109.1 . . ?
C03E C03B HH 109.1 . . ?
C03E C03B C03Q 112.5(9) . . ?
C03Q C03B H18 109.1 . . ?
C03Q C03B HH 109.1 . . ?
C031 C03C C038 118.6(8) . . ?
C031 C03C H03N 107.7 . . ?
C031 C03C H03O 107.7 . . ?
C038 C03C H03N 107.7 . . ?
C038 C03C H03O 107.7 . . ?
H03N C03C H03O 107.1 . . ?
C030 C03D H19 107.6 . . ?
C030 C03D HI 107.6 . . ?
H19 C03D HI 107.0 . . ?
C03K C03D C030 119.0(8) . . ?
C03K C03D H19 107.6 . . ?
C03K C03D HI 107.6 . . ?
C03B C03E H20 108.3 . . ?
C03B C03E HJ 108.3 . . ?
C03B C03E C03H 115.9(9) . . ?
H20 C03E HJ 107.4 . . ?
C03H C03E H20 108.3 . . ?
C03H C03E HJ 108.3 . . ?
C02V C03F H03P 106.5 . . ?
C02V C03F H03Q 106.5 . . ?
H03P C03F H03Q 106.5 . . ?
C03P C03F C02V 123.5(8) . . ?
C03P C03F H03P 106.5 . . ?
C03P C03F H03Q 106.5 . . ?
O00U C03G H03R 109.6 . . ?
O00U C03G H03S 109.6 . . ?
O00U C03G C03O 110.1(7) . . ?
H03R C03G H03S 108.1 . . ?
C03O C03G H03R 109.6 . . ?
C03O C03G H03S 109.6 . . ?
C03E C03H H21 110.3 . . ?
C03E C03H HK 110.3 . . ?
C03E C03H C03J 107.3(9) . . ?
H21 C03H HK 108.5 . . ?
C03J C03H H21 110.3 . . ?
C03J C03H HK 110.3 . . ?
H03T C03I H03U 109.5 . . ?
H03T C03I H03V 109.5 . . ?
H03U C03I H03V 109.5 . . ?
C03P C03I H03T 109.5 . . ?
C03P C03I H03U 109.5 . . ?
C03P C03I H03V 109.5 . . ?
C03H C03J H22 108.8 . . ?
C03H C03J HL 108.8 . . ?
H22 C03J HL 107.7 . . ?
C03K C03J C03H 113.9(8) . . ?
C03K C03J H22 108.8 . . ?
C03K C03J HL 108.8 . . ?
C03D C03K H23 108.6 . . ?
C03D C03K HM 108.6 . . ?
C03J C03K C03D 114.5(8) . . ?
C03J C03K H23 108.6 . . ?
C03J C03K HM 108.6 . . ?
H23 C03K HM 107.6 . . ?
C02T C03L H03W 109.5 . . ?
C02T C03L H03X 109.5 . . ?
C02T C03L H03Y 109.5 . . ?
H03W C03L H03X 109.5 . . ?
H03W C03L H03Y 109.5 . . ?
H03X C03L H03Y 109.5 . . ?
C02T C03M H03Z 109.5 . . ?
C02T C03M HN 109.5 . . ?
C02T C03M HO 109.5 . . ?
H03Z C03M HN 109.5 . . ?
H03Z C03M HO 109.5 . . ?
HN C03M HO 109.5 . . ?
C03O C03N H03 107.5 . . ?
C03W C03N H03 107.5 . . ?
C03W C03N C03O 111.7(9) . . ?
C03X C03N H03 107.5 . . ?
C03X C03N C03O 109.2(9) . . ?
C03X C03N C03W 113.2(11) . . ?
C03G C03O C03N 116.2(8) . . ?
C03G C03O H3 108.2 . . ?
C03G C03O HP 108.2 . . ?
C03N C03O H3 108.2 . . ?
C03N C03O HP 108.2 . . ?
H3 C03O HP 107.4 . . ?
C03F C03P C03I 118.9(10) . . ?
C03F C03P H4 96.4 . . ?
C03F C03P C03R 123.6(9) . . ?
C03I C03P H4 96.3 . . ?
C03R C03P C03I 113.8(9) . . ?
C03R C03P H4 96.3 . . ?
C03B C03Q H24 109.5 . . ?
C03B C03Q HQ 109.5 . . ?
C03B C03Q HR 109.5 . . ?
H24 C03Q HQ 109.5 . . ?
H24 C03Q HR 109.5 . . ?
HQ C03Q HR 109.5 . . ?
C03P C03R H5 109.5 . . ?
C03P C03R HS 109.5 . . ?
C03P C03R HT 109.5 . . ?
H5 C03R HS 109.5 . . ?
H5 C03R HT 109.5 . . ?
HS C03R HT 109.5 . . ?
H6 C03S HU 109.5 . . ?
H6 C03S HV 109.5 . . ?
HU C03S HV 109.5 . . ?
C03V C03S H6 109.5 . . ?
C03V C03S HU 109.5 . . ?
C03V C03S HV 109.5 . . ?
O018 C03T H7 110.3 . . ?
O018 C03T HW 110.3 . . ?
O018 C03T C03U 106.9(9) . . ?
H7 C03T HW 108.6 . . ?
C03U C03T H7 110.3 . . ?
C03U C03T HW 110.3 . . ?
C03T C03U H8 109.2 . . ?
C03T C03U HX 109.2 . . ?
H8 C03U HX 107.9 . . ?
C03V C03U C03T 111.9(11) . . ?
C03V C03U H8 109.2 . . ?
C03V C03U HX 109.2 . . ?
C03S C03V H9 107.6 . . ?
C03S C03V C03Y 115.0(11) . . ?
C03U C03V C03S 108.4(12) . . ?
C03U C03V H9 107.6 . . ?
C03U C03V C03Y 110.4(13) . . ?
C03Y C03V H9 107.6 . . ?
C03N C03W H10 109.5 . . ?
C03N C03W HY 109.5 . . ?
C03N C03W HZ 109.5 . . ?
H10 C03W HY 109.5 . . ?
H10 C03W HZ 109.5 . . ?
HY C03W HZ 109.5 . . ?
C03N C03X H11 109.5 . . ?
C03N C03X H25 109.5 . . ?
C03N C03X H26 109.5 . . ?
H11 C03X H25 109.5 . . ?
H11 C03X H26 109.5 . . ?
H25 C03X H26 109.5 . . ?
C03V C03Y H12 109.5 . . ?
C03V C03Y H27 109.5 . . ?
C03V C03Y H28 109.5 . . ?
H12 C03Y H27 109.5 . . ?
H12 C03Y H28 109.5 . . ?
H27 C03Y H28 109.5 . . ?

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
O005 C019 C01C C01X 178.0(6) . . . . ?
O005 C019 C02B N00S -6.8(7) . . . . ?
O005 C019 C02B C02F 175.0(6) . . . . ?
O005 C01G C02E O00A -57.6(7) . . . . ?
O007 C01Q C01V C022 -178.7(5) . . . . ?
O008 C013 C02K N00M -0.7(8) . . . . ?
O008 C013 C02K C02A 176.9(6) . . . . ?
O009 C012 C015 C01S -178.8(5) . . . . ?
O009 C012 C027 N00E 3.8(7) . . . . ?
O009 C012 C027 C01W -179.8(5) . . . . ?
O009 C01A C01N O007 -69.4(6) . . . . ?
O00A C02G C02I C02T -59.1(8) . . . . ?
O00C C02X C036 O00U -68.9(8) . . . . ?
O00D C01F C02H N00Q -1.8(7) . . . . ?
O00D C01F C02H C02Q -179.0(6) . . . . ?
O00F C01J C01O C01I 179.1(5) . . . . ?
O00F C01J C01O C02R 2.5(9) . . . . ?
O00G C016 C02C N00P 0.8(8) . . . . ?
O00G C016 C02C C01I -178.2(6) . . . . ?
O00H C01E C023 C026 -179.4(5) . . . . ?
O00H C01E C023 C037 -1.2(10) . . . . ?
O00H C01R C028 O00Y 73.8(7) . . . . ?
O00I C01X C02M C02F 177.2(5) . . . . ?
O00I C01X C02M C02W -6.4(9) . . . . ?
O00I C020 C02J O018 176.7(6) . . . . ?
O00J C01U C02S C02A 178.0(6) . . . . ?
O00J C01U C02S C033 -9.6(11) . . . . ?
O00K C031 C03C C038 62.7(10) . . . . ?
O00N C01K C02N N00R 1.6(8) . . . . ?
O00N C01K C02N C026 -176.2(6) . . . . ?
O00N C01Z C029 O00K 76.3(7) . . . . ?
N00Q C02H C02Q C01P -176.7(6) . . . . ?
N00S C02B C02F C02M -169.1(6) . . . . ?
O00U C03G C03O C03N -167.0(9) . . . . ?
N00X C02L C02P C01L -0.5(12) . . . . ?
N00X C030 C03D C03K -80.4(9) . . . . ?
O00Y C02V C03F C03P 178.4(11) . . . . ?
C011 C013 C02K N00M -178.1(5) . . . . ?
C011 C013 C02K C02A -0.4(9) . . . . ?
C011 C01U C02S C02A -2.3(9) . . . . ?
C011 C01U C02S C033 170.1(7) . . . . ?
C012 O009 C01A C01N 177.0(5) . . . . ?
C012 C015 C01S O00C 179.2(5) . . . . ?
C012 C015 C01S C01M -1.2(8) . . . . ?
C013 C011 C01U O00J -179.1(5) . . . . ?
C013 C011 C01U C02S 1.3(9) . . . . ?
C014 C016 C02C N00P -178.9(5) . . . . ?
C014 C016 C02C C01I 2.0(8) . . . . ?
C014 C01J C01O C01I -1.8(8) . . . . ?
C014 C01J C01O C02R -178.4(6) . . . . ?
C015 C012 C027 N00E -175.5(5) . . . . ?
C015 C012 C027 C01W 0.9(8) . . . . ?
C016 C014 C01J O00F 178.3(5) . . . . ?
C016 C014 C01J C01O -0.8(8) . . . . ?
C017 C01F C02H N00Q 177.9(5) . . . . ?
C017 C01F C02H C02Q 0.7(8) . . . . ?
O018 C03T C03U C03V -179.6(10) . . . . ?
C019 O005 C01G C02E 172.6(5) . . . . ?
C019 C01C C01X O00I -175.2(5) . . . . ?
C019 C01C C01X C02M 4.6(8) . . . . ?
C019 C02B C02F C02M 8.9(10) . . . . ?
C01A O009 C012 C015 -1.6(8) . . . . ?
C01A O009 C012 C027 179.1(5) . . . . ?
C01B C01E C023 C026 1.2(9) . . . . ?
C01B C01E C023 C037 179.4(7) . . . . ?
C01B C01K C02N N00R 178.5(5) . . . . ?
C01B C01K C02N C026 0.7(9) . . . . ?
C01C C019 C02B N00S 171.7(5) . . . . ?
C01C C019 C02B C02F -6.5(9) . . . . ?
C01C C01X C02M C02F -2.6(8) . . . . ?
C01C C01X C02M C02W 173.8(6) . . . . ?
C01D O008 C013 C011 2.9(8) . . . . ?
C01D O008 C013 C02K -174.2(5) . . . . ?
C01E O00H C01R C028 -157.4(6) . . . . ?
C01E C01B C01K O00N 177.5(6) . . . . ?
C01E C01B C01K C02N 0.9(9) . . . . ?
C01E C023 C026 C02N 0.3(10) . . . . ?
C01E C023 C037 N00P 10.1(12) . . . . ?
C01E C023 C037 O02O -173.3(9) . . . . ?
C01F C017 C01T O00O 177.4(5) . . . . ?
C01F C017 C01T C01P -1.0(8) . . . . ?
C01F C02H C02Q C01P 0.1(10) . . . . ?
C01G O005 C019 C01C 15.0(8) . . . . ?
C01G O005 C019 C02B -166.6(5) . . . . ?
C01I C01O C02R N00E 176.0(5) . . . . ?
C01I C01O C02R O00W -2.8(10) . . . . ?
C01J C014 C016 O00G -178.9(6) . . . . ?
C01J C014 C016 C02C 0.8(8) . . . . ?
C01J C01O C02R N00E -7.7(9) . . . . ?
C01J C01O C02R O00W 173.5(6) . . . . ?
C01K O00N C01Z C029 177.1(5) . . . . ?
C01K C01B C01E O00H 178.8(6) . . . . ?
C01K C01B C01E C023 -1.9(9) . . . . ?
C01L C01L C02D C02U -179.7(7) 3_666 . . . ?
C01L C01L C02P C02L -178.8(7) 3_666 . . . ?
C01L C02D C02U N00X -2.6(10) . . . . ?
C01M C01W C027 N00E 174.3(6) . . . . ?
C01M C01W C027 C012 -1.6(10) . . . . ?
C01N O007 C01Q C01V -175.8(5) . . . . ?
C01O C01I C02C N00P 175.4(6) . . . . ?
C01O C01I C02C C016 -5.6(10) . . . . ?
C01Q O007 C01N C01A -176.7(5) . . . . ?
C01Q C01V C022 C02Y 178.2(6) . . . . ?
C01Q C01V C022 C032 -56.5(8) . . . . ?
C01R O00H C01E C01B -12.8(9) . . . . ?
C01R O00H C01E C023 167.9(6) . . . . ?
C01S O00C C02X C036 -177.4(6) . . . . ?
C01S C01M C01W C027 0.8(9) . . . . ?
C01S C01M C034 N00M 5.9(10) . . . . ?
C01S C01M C034 O010 -168.8(7) . . . . ?
C01T C017 C01F O00D 179.4(5) . . . . ?
C01T C017 C01F C02H -0.2(8) . . . . ?
C01T C01P C02Q C02H -1.3(10) . . . . ?
C01T C01P C035 N00R 10.3(9) . . . . ?
C01T C01P C035 O00V -172.5(6) . . . . ?
C01U C011 C013 O008 -176.9(6) . . . . ?
C01U C011 C013 C02K 0.1(9) . . . . ?
C01U C02S C033 N00S 17.0(11) . . . . ?
C01U C02S C033 O00Z -164.7(8) . . . . ?
C01W C01M C01S O00C -179.8(5) . . . . ?
C01W C01M C01S C015 0.6(8) . . . . ?
C01W C01M C034 N00M 178.3(6) . . . . ?
C01W C01M C034 O010 3.6(11) . . . . ?
C01X O00I C020 C02J 173.2(5) . . . . ?
C01X C02M C02W N00Q 29.3(9) . . . . ?
C01X C02M C02W O00T -157.4(6) . . . . ?
C01Y O00O C01T C017 8.9(8) . . . . ?
C01Y O00O C01T C01P -172.7(5) . . . . ?
C01Z O00N C01K C01B 17.1(9) . . . . ?
C01Z O00N C01K C02N -166.3(5) . . . . ?
C020 O00I C01X C01C -0.7(8) . . . . ?
C020 O00I C01X C02M 179.5(5) . . . . ?
C021 O00D C01F C017 2.2(8) . . . . ?
C021 O00D C01F C02H -178.1(5) . . . . ?
C023 C026 C02N N00R -178.9(6) . . . . ?
C023 C026 C02N C01K -1.3(10) . . . . ?
C024 O00G C016 C014 -1.9(8) . . . . ?
C024 O00G C016 C02C 178.4(5) . . . . ?
C025 O00J C01U C011 -1.9(9) . . . . ?
C025 O00J C01U C02S 177.8(6) . . . . ?
C026 C023 C037 N00P -171.7(7) . . . . ?
C026 C023 C037 O02O 4.9(13) . . . . ?
C027 N00E C02R O00W 3.4(9) . . . . ?
C027 N00E C02R C01O -175.4(5) . . . . ?
C027 C012 C015 C01S 0.4(8) . . . . ?
C028 O00Y C02V C03F 179.3(7) . . . . ?
C029 O00K C031 C03C -168.3(7) . . . . ?
C02A C02S C033 N00S -170.5(6) . . . . ?
C02A C02S C033 O00Z 7.8(11) . . . . ?
C02B N00S C033 O00Z -3.5(11) . . . . ?
C02B N00S C033 C02S 175.0(6) . . . . ?
C02B C019 C01C C01X -0.2(8) . . . . ?
C02B C02F C02M C01X -4.4(10) . . . . ?
C02B C02F C02M C02W 178.8(6) . . . . ?
C02C N00P C037 C023 176.0(6) . . . . ?
C02C N00P C037 O02O -0.6(13) . . . . ?
C02C C01I C01O C01J 5.5(10) . . . . ?
C02C C01I C01O C02R -177.8(6) . . . . ?
C02D C01L C02P C02L 2.4(10) . . . . ?
C02E O00A C02G C02I 175.7(6) . . . . ?
C02F C02M C02W N00Q -154.3(6) . . . . ?
C02F C02M C02W O00T 19.1(10) . . . . ?
C02G O00A C02E C01G -63.6(8) . . . . ?
C02G C02I C02T C03L 173.6(7) . . . . ?
C02G C02I C02T C03M -60.4(9) . . . . ?
C02H N00Q C02W O00T -6.8(9) . . . . ?
C02H N00Q C02W C02M 166.6(5) . . . . ?
C02J O018 C03T C03U 170.1(8) . . . . ?
C02K N00M C034 O010 5.6(11) . . . . ?
C02K N00M C034 C01M -169.0(5) . . . . ?
C02K C02A C02S C01U 2.1(10) . . . . ?
C02K C02A C02S C033 -171.3(7) . . . . ?
C02L N00X C02U C02D 4.4(9) . . . . ?
C02L N00X C030 C03D -101.5(8) . . . . ?
C02N N00R C035 O00V -6.2(10) . . . . ?
C02N N00R C035 C01P 171.1(5) . . . . ?
C02P C01L C02D C02U -0.9(10) . . . . ?
C02Q C01P C01T O00O -176.7(5) . . . . ?
C02Q C01P C01T C017 1.7(8) . . . . ?
C02Q C01P C035 N00R -170.2(6) . . . . ?
C02Q C01P C035 O00V 7.0(10) . . . . ?
C02R N00E C027 C012 166.3(5) . . . . ?
C02R N00E C027 C01W -9.6(9) . . . . ?
C02S C02A C02K N00M 176.7(6) . . . . ?
C02S C02A C02K C013 -0.8(11) . . . . ?
C02U N00X C02L C02P -2.9(10) . . . . ?
C02U N00X C030 C03D 78.8(8) . . . . ?
C02V O00Y C028 C01R -173.7(6) . . . . ?
C02V C03F C03P C03I -178.0(11) . . . . ?
C02V C03F C03P C03R 25(2) . . . . ?
C02W N00Q C02H C01F 166.1(5) . . . . ?
C02W N00Q C02H C02Q -17.0(9) . . . . ?
C02X O00C C01S C015 -29.5(8) . . . . ?
C02X O00C C01S C01M 150.9(5) . . . . ?
C02Z O00F C01J C014 2.4(9) . . . . ?
C02Z O00F C01J C01O -178.6(6) . . . . ?
C030 N00X C02L C02P 177.4(7) . . . . ?
C030 N00X C02U C02D -175.9(6) . . . . ?
C030 C03D C03K C03J -66.5(11) . . . . ?
C031 O00K C029 C01Z 172.5(6) . . . . ?
C033 N00S C02B C019 -176.5(6) . . . . ?
C033 N00S C02B C02F 1.5(10) . . . . ?
C034 N00M C02K C013 -172.7(6) . . . . ?
C034 N00M C02K C02A 9.8(10) . . . . ?
C034 C01M C01S O00C -6.9(9) . . . . ?
C034 C01M C01S C015 173.5(6) . . . . ?
C034 C01M C01W C027 -172.4(7) . . . . ?
C035 N00R C02N C01K 167.0(6) . . . . ?
C035 N00R C02N C026 -15.4(9) . . . . ?
C035 C01P C01T O00O 2.8(9) . . . . ?
C035 C01P C01T C017 -178.8(6) . . . . ?
C035 C01P C02Q C02H 179.1(7) . . . . ?
C036 O00U C03G C03O -170.3(8) . . . . ?
C037 N00P C02C C016 166.5(7) . . . . ?
C037 N00P C02C C01I -14.5(10) . . . . ?
C037 C023 C026 C02N -178.1(7) . . . . ?
C039 C038 C03C C031 41.5(11) . . . . ?
C03A C038 C03C C031 168.6(7) . . . . ?
C03B C03E C03H C03J -179.6(7) . . . . ?
C03E C03H C03J C03K -178.0(7) . . . . ?
C03G O00U C036 C02X -66.6(10) . . . . ?
C03H C03J C03K C03D -171.9(8) . . . . ?
C03Q C03B C03E C03H -178.8(7) . . . . ?
C03T O018 C02J C020 -172.1(7) . . . . ?
C03T C03U C03V C03S 175.5(10) . . . . ?
C03T C03U C03V C03Y -57.7(14) . . . . ?
C03W C03N C03O C03G 71.2(13) . . . . ?
C03X C03N C03O C03G -162.8(11) . . . . ?

_olex2_submission_original_sample_id macro_guest1
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
