# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2234268'
loop_
_audit_author_name
_audit_author_address
wangyue-a
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-08-04 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 F N2 O3, C4 H8 O2'
_chemical_formula_sum            'C41 H35 F N2 O5'
_chemical_formula_weight         654.71
_chemical_absolute_configuration unk
_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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.0844(3)
_cell_length_b                   10.3859(4)
_cell_length_c                   18.7463(6)
_cell_angle_alpha                75.426(2)
_cell_angle_beta                 89.765(2)
_cell_angle_gamma                88.695(2)
_cell_volume                     1711.35(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      62.348
_cell_measurement_theta_min      2.436
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5707
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.7587.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15849
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        62.566
_diffrn_reflns_theta_max         62.566
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.802
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                8001
_reflns_number_total             9711
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.180
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 3253 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+0.8527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00K-C01Q \\sim C00K-C1
 with sigma of 0.02
 C02M-C02Q \\sim C2-C02R
 with sigma of 0.04
 C01Q-C02M \\sim C1-C2
 with sigma of 0.02
 C01Q-C02Q \\sim C1-C02R
 with sigma of 0.02
 C020-C02I \\sim C0-C3
 with sigma of 0.02
 C020-C02O \\sim C0-C4
 with sigma of 0.02
 C02I-C02M \\sim C3-C2
 with sigma of 0.02
 C020-C02M \\sim C0-C2
 with sigma of 0.04
 C020-C02Q \\sim C0-C02R
 with sigma of 0.04
 C02O-C02Q \\sim C4-C02R
 with sigma of 0.02
 C02I-C02O \\sim C3-C4
 with sigma of 0.04
 C00K-C02M \\sim C00K-C2
 with sigma of 0.04
 C00K-C02Q \\sim C00K-C02R
 with sigma of 0.04
 C01Q-C02I \\sim C1-C3
 with sigma of 0.04
 C01Q-C02O \\sim C1-C4
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C1, C4, C0, C2, C02R, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01Q, C02O, C02M, C020, C02Q, C02I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H00B)=Sof(C1)=Sof(C02R)=Sof(H02R)=Sof(C4)=Sof(H4)=Sof(C0)=Sof(H0)=Sof(C3)=
 Sof(H3)=Sof(C2)=Sof(H2)=1-FVAR(1)
 Sof(H00K)=Sof(C01Q)=Sof(C02Q)=Sof(H02Q)=Sof(C02O)=Sof(H02O)=Sof(C020)=
 Sof(H020)=Sof(C02I)=Sof(H02I)=Sof(C02M)=Sof(H02M)=FVAR(1)
5.a Riding coordinates:
 N009(H009)
5.b Ternary CH refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00K(H00K), C00K(H00B), C00L(H00L), C00T(H00T),
 C00X(H00X)
5.c Secondary CH2 refined with riding coordinates:
 C01K(H01A,H01B), C01X(H01E,H01F), C02G(H02N,H02P), C02N(H02Y,H)
5.d Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00O(H00O), C00Z(H00Z), C010(H010), C014(H014), C015(H015),
 C019(H019), C01A(H01C), C01C(H01D), C01G(H01G), C01H(H01H), C01L(H01L),
 C01O(H01O), C01P(H01P), C02Q(H02Q), C02O(H02O), C020(H020), C02I(H02I),
 C02M(H02M), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V), C01Z(H01Z),
 C022(H022), C023(H023), C024(H024), C029(H029), C01W(H01W), C028(H028),
 C01S(H01S), C026(H026), C02A(H02A), C01Y(H01Y), C02H(H02H), C027(H027),
 C02J(H02J), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02L(H02L),
 C02R(H02R), C4(H4), C0(H0), C3(H3), C2(H2)
5.e Fitted hexagon refined as free rotating group:
 C01Q(C02Q,C02O,C020,C02I,C02M), C029(C01D,C01W,C028,C01S,C026), C02A(C01E,
 C01Y,C02H,C027,C02J), C1(C02R,C4,C0,C3,C2)
5.f Idealised Me refined as rotating group:
 C025(H02V,H02W,H02X), C02B(H02B,H02G,H02K), C02K(H02S,H02T,H02U), C02P(H02Z,
 HA,HB)
;
_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
F001 F 1.0587(5) 0.6478(5) 0.3317(2) 0.0999(13) Uani 1 1 d . . . . .
O002 O 1.3544(5) -0.6645(4) 0.7734(2) 0.0705(11) Uani 1 1 d . . . . .
F003 F 1.5708(6) -0.6421(5) 0.6744(2) 0.1036(14) Uani 1 1 d . . . . .
O004 O 0.8420(5) 0.6595(4) 0.2341(2) 0.0680(10) Uani 1 1 d . . . . .
O005 O 0.6089(5) 0.6210(5) 0.2534(3) 0.0836(13) Uani 1 1 d . . . . .
O006 O 0.8674(5) 0.1151(5) 0.2838(3) 0.0799(12) Uani 1 1 d . . . . .
O007 O 1.3680(5) -0.1352(5) 0.7200(3) 0.0821(12) Uani 1 1 d . . . . .
O008 O 1.1182(6) -0.6264(5) 0.7549(3) 0.0853(14) Uani 1 1 d . . . . .
N009 N 0.6621(6) 0.3045(5) 0.1747(2) 0.0625(12) Uani 1 1 d . . . . .
H009 H 0.675804 0.254419 0.144919 0.075 Uiso 1 1 d R U . . .
N00A N 1.1611(6) -0.3073(5) 0.8327(3) 0.0619(12) Uani 1 1 d . . . . .
N00B N 1.1559(6) -0.0056(5) 0.6987(3) 0.0655(12) Uani 1 1 d . . . . .
C00C C 0.7819(7) 0.3960(5) 0.1751(3) 0.0568(13) Uani 1 1 d . . . . .
H00C H 0.876087 0.348219 0.174886 0.068 Uiso 1 1 calc R U . . .
C00D C 0.8424(8) -0.1998(7) 0.7695(4) 0.0773(18) Uani 1 1 d . . . . .
H00D H 0.826741 -0.287895 0.794383 0.093 Uiso 1 1 calc R U . . .
C00E C 1.2822(7) -0.4020(6) 0.8321(3) 0.0601(13) Uani 1 1 d . . . . .
H00E H 1.375393 -0.356421 0.832308 0.072 Uiso 1 1 calc R U . . .
C00F C 0.8927(7) 0.6049(6) 0.0945(3) 0.0631(14) Uani 1 1 d . . . . .
N00G N 0.6504(6) 0.0031(5) 0.3093(3) 0.0654(12) Uani 1 1 d . . . . .
C00H C 1.5207(8) -0.6012(6) 0.8594(3) 0.0673(15) Uani 1 1 d . . . . .
C00I C 0.7288(7) 0.5741(6) 0.2467(3) 0.0617(14) Uani 1 1 d . . . . .
O00J O 0.4482(8) 0.9531(5) -0.0061(3) 0.1096(19) Uani 1 1 d . . . . .
C00K C 1.1336(7) -0.3468(6) 0.7174(3) 0.0596(13) Uani 1 1 d D . . . .
H00K H 1.044451 -0.398647 0.731284 0.072 Uiso 0.65(2) 1 calc R U P A 1
H00B H 1.044509 -0.398676 0.731408 0.072 Uiso 0.35(2) 1 calc R U P A 2
C00L C 0.7620(6) 0.4300(6) 0.2526(3) 0.0576(13) Uani 1 1 d . . . . .
H00L H 0.851712 0.403156 0.281849 0.069 Uiso 1 1 calc R U . . .
C00M C 0.9823(7) -0.1571(6) 0.7492(3) 0.0646(15) Uani 1 1 d . . . . .
C00N C 0.7323(7) 0.1125(6) 0.2828(3) 0.0620(14) Uani 1 1 d . . . . .
C00O C 0.3426(7) 0.2173(7) 0.2355(4) 0.0750(17) Uani 1 1 d . . . . .
H00O H 0.329762 0.306348 0.210642 0.090 Uiso 1 1 calc R U . . .
C00P C 0.7754(7) 0.5155(6) 0.1081(3) 0.0602(13) Uani 1 1 d . . . . .
C00Q C 1.2785(7) -0.5203(6) 0.8993(3) 0.0638(14) Uani 1 1 d . . . . .
C00R C 0.4803(6) 0.1651(6) 0.2572(3) 0.0606(14) Uani 1 1 d . . . . .
O00S O 0.9610(9) 0.0425(6) 0.0136(3) 0.120(2) Uani 1 1 d . . . . .
C00T C 0.6345(7) 0.3444(6) 0.2899(3) 0.0588(13) Uani 1 1 d . . . . .
H00T H 0.544496 0.398713 0.276482 0.071 Uiso 1 1 calc R U . . .
O00U O 0.8089(10) 0.1608(8) 0.0645(4) 0.139(3) Uani 1 1 d . . . . .
C00V C 1.0140(7) 0.5975(5) 0.1491(3) 0.0633(14) Uani 1 1 d . . . . .
O00W O 0.3011(10) 0.8324(8) -0.0544(4) 0.139(3) Uani 1 1 d . . . . .
C00X C 1.2636(7) -0.4341(5) 0.7547(3) 0.0591(13) Uani 1 1 d . . . . .
H00X H 1.352704 -0.408279 0.725433 0.071 Uiso 1 1 calc R U . . .
C00Y C 1.4009(7) -0.6097(6) 0.9132(3) 0.0656(15) Uani 1 1 d . . . . .
C00Z C 0.7262(8) -0.1102(9) 0.7524(4) 0.091(2) Uani 1 1 d . . . . .
H00Z H 0.630641 -0.138794 0.763750 0.109 Uiso 1 1 calc R U . . .
C010 C 0.2434(8) 0.0021(9) 0.2878(4) 0.089(2) Uani 1 1 d . . . . .
H010 H 0.162294 -0.052524 0.297874 0.107 Uiso 1 1 calc R U . . .
C011 C 1.0945(9) 0.6216(7) 0.2667(4) 0.0757(18) Uani 1 1 d . . . . .
C012 C 0.6277(6) 0.2311(6) 0.2492(3) 0.0583(13) Uani 1 1 d . . . . .
C013 C 1.1877(9) 0.1783(7) 0.5866(4) 0.0792(18) Uani 1 1 d . . . . .
C014 C 0.6605(8) 0.5319(7) 0.0586(3) 0.0760(18) Uani 1 1 d . . . . .
H014 H 0.581870 0.474168 0.067791 0.091 Uiso 1 1 calc R U . . .
C015 C 1.1622(8) 0.5795(7) 0.1323(4) 0.0795(19) Uani 1 1 d . . . . .
H015 H 1.186778 0.565361 0.086636 0.095 Uiso 1 1 calc R U . . .
C016 C 1.4931(7) -0.6228(6) 0.7896(3) 0.0659(15) Uani 1 1 d . . . . .
C017 C 1.2359(8) -0.5803(6) 0.7611(3) 0.0671(16) Uani 1 1 d . . . . .
C018 C 0.9829(7) 0.6199(6) 0.2175(3) 0.0597(14) Uani 1 1 d . . . . .
C019 C 1.6675(9) -0.5804(7) 0.8753(4) 0.0813(19) Uani 1 1 d . . . . .
H019 H 1.691071 -0.568898 0.921453 0.098 Uiso 1 1 calc R U . . .
C01A C 0.2228(9) 0.1336(9) 0.2514(4) 0.087(2) Uani 1 1 d . . . . .
H01C H 0.128541 0.166944 0.237417 0.105 Uiso 1 1 calc R U . . .
C01B C 1.2355(7) -0.1225(6) 0.7231(3) 0.0620(14) Uani 1 1 d . . . . .
C01C C 0.8946(9) 0.7044(7) 0.0295(4) 0.084(2) Uani 1 1 d . . . . .
H01D H 0.974191 0.760816 0.018911 0.100 Uiso 1 1 calc R U . . .
C01F C 0.4981(7) 0.0327(6) 0.2940(3) 0.0623(14) Uani 1 1 d . . . . .
C01G C 1.2024(12) 0.1014(9) 0.5372(4) 0.110(3) Uani 1 1 d . . . . .
H01G H 1.228850 0.011774 0.553512 0.132 Uiso 1 1 calc R U . . .
C01H C 1.4034(10) -0.7109(7) 0.9788(4) 0.084(2) Uani 1 1 d . . . . .
H01H H 1.483922 -0.769513 0.989291 0.101 Uiso 1 1 calc R U . . .
C01I C 1.1266(6) -0.2322(5) 0.7565(3) 0.0576(13) Uani 1 1 d . . . . .
C01J C 1.0052(7) -0.0246(6) 0.7138(3) 0.0665(15) Uani 1 1 d . . . . .
C01K C 1.2220(9) 0.1211(6) 0.6672(4) 0.0790(18) Uani 1 1 d . . . . .
H01A H 1.327913 0.110764 0.673213 0.095 Uiso 1 1 calc R U . . .
H01B H 1.188292 0.184016 0.694482 0.095 Uiso 1 1 calc R U . . .
C01L C 0.3831(9) -0.0516(7) 0.3101(4) 0.083(2) Uani 1 1 d . . . . .
H01L H 0.396893 -0.140638 0.334731 0.099 Uiso 1 1 calc R U . . .
C01M C 0.3822(12) 0.9233(9) -0.0622(4) 0.098(2) Uani 1 1 d . . . . .
C01N C 1.6051(8) -0.6191(6) 0.7409(4) 0.0746(18) Uani 1 1 d . . . . .
C01O C 1.1645(8) -0.5350(7) 0.9492(3) 0.0756(17) Uani 1 1 d . . . . .
H01O H 1.084240 -0.475900 0.940388 0.091 Uiso 1 1 calc R U . . .
C01P C 0.6626(11) 0.6363(8) -0.0060(4) 0.093(2) Uani 1 1 d . . . . .
H01P H 0.584601 0.647967 -0.039208 0.112 Uiso 1 1 calc R U . . .
C01Q C 1.1387(10) -0.3053(9) 0.6327(4) 0.067(4) Uani 0.65(2) 1 d DG . P A 1
C02Q C 1.2561(12) -0.3412(15) 0.5935(5) 0.096(5) Uani 0.65(2) 1 d DG . P A 1
H02Q H 1.334684 -0.391550 0.618400 0.116 Uiso 0.65(2) 1 calc R U P A 1
C02O C 1.2560(12) -0.3018(16) 0.5169(5) 0.115(7) Uani 0.65(2) 1 d DG . P A 1
H02O H 1.334499 -0.325816 0.490603 0.138 Uiso 0.65(2) 1 calc R U P A 1
C020 C 1.1384(12) -0.2266(11) 0.4796(4) 0.092(4) Uani 0.65(2) 1 d DG . P A 1
H020 H 1.138372 -0.200209 0.428377 0.111 Uiso 0.65(2) 1 calc R U P A 1
C02I C 1.0210(12) -0.1907(14) 0.5189(4) 0.105(5) Uani 0.65(2) 1 d DG . P A 1
H02I H 0.942430 -0.140334 0.493946 0.126 Uiso 0.65(2) 1 calc R U P A 1
C02M C 1.0212(11) -0.2301(14) 0.5955(4) 0.088(4) Uani 0.65(2) 1 d DG . P A 1
H02M H 0.942613 -0.206067 0.621742 0.106 Uiso 0.65(2) 1 calc R U P A 1
C01R C 0.7778(11) 0.7202(8) -0.0202(4) 0.096(3) Uani 1 1 d . . . . .
H01R H 0.778754 0.788376 -0.063249 0.115 Uiso 1 1 calc R U . . .
C01T C 1.1697(11) -0.6394(8) 1.0134(4) 0.095(2) Uani 1 1 d . . . . .
H01T H 1.091660 -0.650884 1.046467 0.114 Uiso 1 1 calc R U . . .
C01U C 0.8889(9) 0.0656(8) 0.6978(4) 0.088(2) Uani 1 1 d . . . . .
H01U H 0.904342 0.154030 0.673558 0.106 Uiso 1 1 calc R U . . .
C01V C 0.7502(9) 0.0221(9) 0.7183(4) 0.096(2) Uani 1 1 d . . . . .
H01V H 0.670985 0.082288 0.709245 0.115 Uiso 1 1 calc R U . . .
C01X C 0.7104(9) -0.1292(7) 0.3416(4) 0.0806(19) Uani 1 1 d . . . . .
H01E H 0.816586 -0.127913 0.335942 0.097 Uiso 1 1 calc R U . . .
H01F H 0.672756 -0.189891 0.314599 0.097 Uiso 1 1 calc R U . . .
C01Z C 1.2390(8) 0.6022(8) 0.2498(5) 0.088(2) Uani 1 1 d . . . . .
H01Z H 1.313097 0.602736 0.283778 0.105 Uiso 1 1 calc R U . . .
C021 C 0.8956(12) 0.0698(8) 0.0715(4) 0.100(3) Uani 1 1 d . . . . .
C022 C 1.2725(9) 0.5822(8) 0.1822(5) 0.088(2) Uani 1 1 d . . . . .
H022 H 1.370240 0.570308 0.169798 0.106 Uiso 1 1 calc R U . . .
C023 C 1.2896(11) -0.7245(8) 1.0275(4) 0.097(3) Uani 1 1 d . . . . .
H023 H 1.293277 -0.792252 1.070670 0.117 Uiso 1 1 calc R U . . .
C024 C 1.7788(10) -0.5766(7) 0.8238(5) 0.093(2) Uani 1 1 d . . . . .
H024 H 1.875168 -0.561071 0.835314 0.112 Uiso 1 1 calc R U . . .
C025 C 0.9434(15) -0.0230(10) 0.1409(5) 0.131(4) Uani 1 1 d . . . . .
H02V H 0.873761 -0.092966 0.154945 0.196 Uiso 1 1 calc R U . . .
H02W H 0.949263 0.023898 0.178814 0.196 Uiso 1 1 calc R U . . .
H02X H 1.038486 -0.060446 0.134125 0.196 Uiso 1 1 calc R U . . .
C029 C 0.7674(4) 0.2482(5) 0.4120(2) 0.086(2) Uani 1 1 d G . . . .
H029 H 0.849434 0.229015 0.386338 0.103 Uiso 1 1 calc R U . . .
C01D C 0.6423(5) 0.3070(5) 0.37370(16) 0.0639(14) Uani 1 1 d G . . . .
C01W C 0.5197(4) 0.3357(6) 0.4120(2) 0.099(2) Uani 1 1 d G . . . .
H01W H 0.436018 0.375065 0.386408 0.119 Uiso 1 1 calc R U . . .
C028 C 0.5220(6) 0.3055(7) 0.4886(2) 0.123(3) Uani 1 1 d G . . . .
H028 H 0.439927 0.324735 0.514190 0.148 Uiso 1 1 calc R U . . .
C01S C 0.6470(7) 0.2467(7) 0.52682(16) 0.100(2) Uani 1 1 d G . . . .
H01S H 0.648589 0.226545 0.578047 0.120 Uiso 1 1 calc R U . . .
C026 C 0.7697(5) 0.2180(6) 0.4885(2) 0.101(3) Uani 1 1 d G . . . .
H026 H 0.853343 0.178684 0.514123 0.121 Uiso 1 1 calc R U . . .
C02A C 0.6840(8) -0.3184(4) 0.4522(3) 0.117(3) Uani 1 1 d G . . . .
H02A H 0.703564 -0.374631 0.421609 0.140 Uiso 1 1 calc R U . . .
C01E C 0.6736(7) -0.1816(5) 0.4227(2) 0.0795(18) Uani 1 1 d G . . . .
C01Y C 0.6444(8) -0.0975(4) 0.4684(3) 0.111(3) Uani 1 1 d G . . . .
H01Y H 0.637418 -0.006005 0.448690 0.133 Uiso 1 1 calc R U . . .
C02H C 0.6255(9) -0.1503(6) 0.5437(3) 0.124(3) Uani 1 1 d G . . . .
H02H H 0.605923 -0.094007 0.574264 0.149 Uiso 1 1 calc R U . . .
C027 C 0.6359(8) -0.2870(7) 0.5732(2) 0.120(3) Uani 1 1 d G . . . .
H027 H 0.623247 -0.322320 0.623511 0.144 Uiso 1 1 calc R U . . .
C02J C 0.6651(9) -0.3711(5) 0.5274(3) 0.134(4) Uani 1 1 d G . . . .
H02J H 0.672067 -0.462634 0.547185 0.161 Uiso 1 1 calc R U . . .
C02B C 0.4279(16) 1.0133(11) -0.1334(5) 0.138(4) Uani 1 1 d . . . . .
H02B H 0.432341 0.964574 -0.170589 0.206 Uiso 1 1 calc R U . . .
H02G H 0.523094 1.047819 -0.127797 0.206 Uiso 1 1 calc R U . . .
H02K H 0.357576 1.085617 -0.147642 0.206 Uiso 1 1 calc R U . . .
C02C C 1.1397(12) 0.2861(14) 0.4367(5) 0.122(3) Uani 1 1 d . . . . .
H02C H 1.124063 0.321989 0.386537 0.146 Uiso 1 1 calc R U . . .
C02D C 1.1773(14) 0.1591(12) 0.4613(5) 0.129(4) Uani 1 1 d . . . . .
H02D H 1.187428 0.106471 0.428035 0.155 Uiso 1 1 calc R U . . .
C02E C 1.1460(10) 0.3094(8) 0.5605(5) 0.096(2) Uani 1 1 d . . . . .
H02E H 1.132290 0.362298 0.593415 0.115 Uiso 1 1 calc R U . . .
C02F C 1.1236(12) 0.3651(11) 0.4850(6) 0.119(3) Uani 1 1 d . . . . .
H02F H 1.098095 0.454748 0.467776 0.143 Uiso 1 1 calc R U . . .
C02G C 0.4135(16) 0.8744(10) 0.0662(5) 0.134(4) Uani 1 1 d . . . . .
H02N H 0.309080 0.883228 0.075540 0.160 Uiso 1 1 calc R U . . .
H02P H 0.436149 0.781408 0.069404 0.160 Uiso 1 1 calc R U . . .
C02K C 0.495(2) 0.9166(13) 0.1194(6) 0.169(6) Uani 1 1 d . . . . .
H02S H 0.598356 0.911129 0.108810 0.254 Uiso 1 1 calc R U . . .
H02T H 0.475270 0.860459 0.167349 0.254 Uiso 1 1 calc R U . . .
H02U H 0.467903 1.006909 0.118194 0.254 Uiso 1 1 calc R U . . .
C02L C 1.7465(9) -0.5957(8) 0.7562(5) 0.091(2) Uani 1 1 d . . . . .
H02L H 1.820097 -0.592833 0.721239 0.109 Uiso 1 1 calc R U . . .
C02N C 0.920(2) 0.1259(12) -0.0585(5) 0.175(6) Uani 1 1 d . . . . .
H02Y H 0.813995 0.126916 -0.064060 0.210 Uiso 1 1 calc R U . . .
H H 0.950076 0.216413 -0.062181 0.210 Uiso 1 1 calc R U . . .
C02P C 0.983(2) 0.0818(15) -0.1127(6) 0.207(8) Uani 1 1 d . . . . .
H02Z H 1.085969 0.102412 -0.115340 0.311 Uiso 1 1 calc R U . . .
HA H 0.936511 0.124090 -0.158690 0.311 Uiso 1 1 calc R U . . .
HB H 0.972762 -0.012807 -0.102874 0.311 Uiso 1 1 calc R U . . .
C1 C 1.1407(16) -0.3101(18) 0.6342(5) 0.067(9) Uani 0.35(2) 1 d DG . P A 2
C02R C 1.2688(16) -0.267(3) 0.5958(7) 0.082(8) Uani 0.35(2) 1 d DG . P A 2
H02R H 1.354669 -0.259799 0.621387 0.098 Uiso 0.35(2) 1 calc R U P A 2
C4 C 1.2687(18) -0.233(2) 0.5192(7) 0.086(8) Uani 0.35(2) 1 d DG . P A 2
H4 H 1.354451 -0.203893 0.493521 0.103 Uiso 0.35(2) 1 calc R U P A 2
C0 C 1.140(2) -0.243(3) 0.4810(5) 0.144(19) Uani 0.35(2) 1 d DG . P A 2
H0 H 1.140327 -0.220741 0.429771 0.173 Uiso 0.35(2) 1 calc R U P A 2
C3 C 1.012(2) -0.287(5) 0.5194(7) 0.16(2) Uani 0.35(2) 1 d DG . P A 2
H3 H 0.926420 -0.293495 0.493887 0.194 Uiso 0.35(2) 1 calc R U P A 2
C2 C 1.0124(17) -0.320(4) 0.5961(7) 0.100(11) Uani 0.35(2) 1 d DG . P A 2
H2 H 0.926635 -0.349402 0.621753 0.120 Uiso 0.35(2) 1 calc R U P A 2
H00A H 1.179(7) -0.249(7) 0.861(4) 0.072(18) Uiso 1 1 d . . . . .


_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
F001 C011 1.351(8) . ?
O002 C016 1.400(8) . ?
O002 C017 1.355(7) . ?
F003 C01N 1.365(8) . ?
O004 C00I 1.354(7) . ?
O004 C018 1.394(7) . ?
O005 C00I 1.202(7) . ?
O006 C00N 1.228(7) . ?
O007 C01B 1.211(8) . ?
O008 C017 1.200(8) . ?
N009 H009 0.8603 . ?
N009 C00C 1.462(7) . ?
N009 C012 1.450(7) . ?
N00A C00E 1.461(7) . ?
N00A C01I 1.475(7) . ?
N00A H00A 0.92(7) . ?
N00B C01B 1.374(8) . ?
N00B C01J 1.406(8) . ?
N00B C01K 1.443(8) . ?
C00C H00C 0.9800 . ?
C00C C00L 1.587(7) . ?
C00C C00P 1.528(8) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.376(10) . ?
C00D C00Z 1.376(10) . ?
C00E H00E 0.9800 . ?
C00E C00Q 1.523(8) . ?
C00E C00X 1.578(7) . ?
C00F C00P 1.410(9) . ?
C00F C00V 1.494(9) . ?
C00F C01C 1.386(8) . ?
N00G C00N 1.357(8) . ?
N00G C01F 1.425(8) . ?
N00G C01X 1.449(8) . ?
C00H C00Y 1.469(9) . ?
C00H C016 1.406(9) . ?
C00H C019 1.401(10) . ?
C00I C00L 1.496(8) . ?
O00J C01M 1.318(10) . ?
O00J C02G 1.434(10) . ?
C00K H00K 0.9800 . ?
C00K H00B 0.9800 . ?
C00K C00X 1.531(8) . ?
C00K C01I 1.547(8) . ?
C00K C01Q 1.538(9) . ?
C00K C1 1.511(11) . ?
C00L H00L 0.9800 . ?
C00L C00T 1.532(8) . ?
C00M C01I 1.499(8) . ?
C00M C01J 1.389(9) . ?
C00N C012 1.542(8) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.374(9) . ?
C00O C01A 1.392(10) . ?
C00P C014 1.379(9) . ?
C00Q C00Y 1.415(9) . ?
C00Q C01O 1.378(9) . ?
C00R C012 1.508(8) . ?
C00R C01F 1.380(8) . ?
O00S C021 1.324(10) . ?
O00S C02N 1.456(11) . ?
C00T H00T 0.9800 . ?
C00T C012 1.557(8) . ?
C00T C01D 1.522(6) . ?
O00U C021 1.198(11) . ?
C00V C015 1.401(9) . ?
C00V C018 1.386(8) . ?
O00W C01M 1.190(11) . ?
C00X H00X 0.9800 . ?
C00X C017 1.519(9) . ?
C00Y C01H 1.403(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C01V 1.383(12) . ?
C010 H010 0.9300 . ?
C010 C01A 1.373(12) . ?
C010 C01L 1.396(11) . ?
C011 C018 1.377(9) . ?
C011 C01Z 1.372(11) . ?
C013 C01G 1.371(11) . ?
C013 C01K 1.508(9) . ?
C013 C02E 1.372(10) . ?
C014 H014 0.9300 . ?
C014 C01P 1.408(10) . ?
C015 H015 0.9300 . ?
C015 C022 1.379(11) . ?
C016 C01N 1.359(9) . ?
C019 H019 0.9300 . ?
C019 C024 1.389(12) . ?
C01A H01C 0.9300 . ?
C01B C01I 1.535(8) . ?
C01C H01D 0.9300 . ?
C01C C01R 1.394(11) . ?
C01F C01L 1.362(9) . ?
C01G H01G 0.9300 . ?
C01G C02D 1.416(12) . ?
C01H H01H 0.9300 . ?
C01H C023 1.361(11) . ?
C01J C01U 1.378(9) . ?
C01K H01A 0.9700 . ?
C01K H01B 0.9700 . ?
C01L H01L 0.9300 . ?
C01M C02B 1.487(13) . ?
C01N C02L 1.358(11) . ?
C01O H01O 0.9300 . ?
C01O C01T 1.402(10) . ?
C01P H01P 0.9300 . ?
C01P C01R 1.360(12) . ?
C01Q C02Q 1.3900 . ?
C01Q C02M 1.3900 . ?
C02Q H02Q 0.9300 . ?
C02Q C02O 1.3900 . ?
C02O H02O 0.9300 . ?
C02O C020 1.3900 . ?
C020 H020 0.9300 . ?
C020 C02I 1.3900 . ?
C02I H02I 0.9300 . ?
C02I C02M 1.3900 . ?
C02M H02M 0.9300 . ?
C01R H01R 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C023 1.371(12) . ?
C01U H01U 0.9300 . ?
C01U C01V 1.370(12) . ?
C01V H01V 0.9300 . ?
C01X H01E 0.9700 . ?
C01X H01F 0.9700 . ?
C01X C01E 1.520(8) . ?
C01Z H01Z 0.9300 . ?
C01Z C022 1.366(11) . ?
C021 C025 1.470(13) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C02L 1.364(12) . ?
C025 H02V 0.9600 . ?
C025 H02W 0.9600 . ?
C025 H02X 0.9600 . ?
C029 H029 0.9300 . ?
C029 C01D 1.3900 . ?
C029 C026 1.3900 . ?
C01D C01W 1.3900 . ?
C01W H01W 0.9300 . ?
C01W C028 1.3900 . ?
C028 H028 0.9300 . ?
C028 C01S 1.3900 . ?
C01S H01S 0.9300 . ?
C01S C026 1.3900 . ?
C026 H026 0.9300 . ?
C02A H02A 0.9300 . ?
C02A C01E 1.3900 . ?
C02A C02J 1.3900 . ?
C01E C01Y 1.3900 . ?
C01Y H01Y 0.9300 . ?
C01Y C02H 1.3900 . ?
C02H H02H 0.9300 . ?
C02H C027 1.3900 . ?
C027 H027 0.9300 . ?
C027 C02J 1.3900 . ?
C02J H02J 0.9300 . ?
C02B H02B 0.9600 . ?
C02B H02G 0.9600 . ?
C02B H02K 0.9600 . ?
C02C H02C 0.9300 . ?
C02C C02D 1.320(16) . ?
C02C C02F 1.372(16) . ?
C02D H02D 0.9300 . ?
C02E H02E 0.9300 . ?
C02E C02F 1.402(13) . ?
C02F H02F 0.9300 . ?
C02G H02N 0.9700 . ?
C02G H02P 0.9700 . ?
C02G C02K 1.406(15) . ?
C02K H02S 0.9600 . ?
C02K H02T 0.9600 . ?
C02K H02U 0.9600 . ?
C02L H02L 0.9300 . ?
C02N H02Y 0.9700 . ?
C02N H 0.9700 . ?
C02N C02P 1.337(16) . ?
C02P H02Z 0.9600 . ?
C02P HA 0.9600 . ?
C02P HB 0.9600 . ?
C1 C02R 1.3900 . ?
C1 C2 1.3900 . ?
C02R H02R 0.9300 . ?
C02R C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C0 1.3900 . ?
C0 H0 0.9300 . ?
C0 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?

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
C017 O002 C016 121.6(5) . . ?
C00I O004 C018 121.8(5) . . ?
C00C N009 H009 113.9 . . ?
C012 N009 H009 113.4 . . ?
C012 N009 C00C 110.4(4) . . ?
C00E N00A C01I 109.7(4) . . ?
C00E N00A H00A 114(4) . . ?
C01I N00A H00A 110(4) . . ?
C01B N00B C01J 111.2(5) . . ?
C01B N00B C01K 123.6(6) . . ?
C01J N00B C01K 125.0(6) . . ?
N009 C00C H00C 108.9 . . ?
N009 C00C C00L 102.7(4) . . ?
N009 C00C C00P 111.9(5) . . ?
C00L C00C H00C 108.9 . . ?
C00P C00C H00C 108.9 . . ?
C00P C00C C00L 115.3(4) . . ?
C00M C00D H00D 120.5 . . ?
C00M C00D C00Z 118.9(7) . . ?
C00Z C00D H00D 120.5 . . ?
N00A C00E H00E 108.6 . . ?
N00A C00E C00Q 111.7(5) . . ?
N00A C00E C00X 102.7(4) . . ?
C00Q C00E H00E 108.6 . . ?
C00Q C00E C00X 116.3(5) . . ?
C00X C00E H00E 108.6 . . ?
C00P C00F C00V 121.9(5) . . ?
C01C C00F C00P 119.3(6) . . ?
C01C C00F C00V 118.8(6) . . ?
C00N N00G C01F 110.8(5) . . ?
C00N N00G C01X 124.7(6) . . ?
C01F N00G C01X 124.2(5) . . ?
C016 C00H C00Y 120.3(6) . . ?
C019 C00H C00Y 123.1(6) . . ?
C019 C00H C016 116.4(6) . . ?
O004 C00I C00L 118.2(5) . . ?
O005 C00I O004 116.5(5) . . ?
O005 C00I C00L 125.2(5) . . ?
C01M O00J C02G 117.1(7) . . ?
C00X C00K H00K 107.0 . . ?
C00X C00K H00B 107.0 . . ?
C00X C00K C01I 103.7(4) . . ?
C00X C00K C01Q 115.3(5) . . ?
C01I C00K H00K 107.0 . . ?
C01I C00K H00B 107.0 . . ?
C01Q C00K H00K 107.0 . . ?
C01Q C00K C01I 116.1(5) . . ?
C1 C00K H00B 107.0 . . ?
C1 C00K C00X 113.8(7) . . ?
C1 C00K C01I 117.8(8) . . ?
C00C C00L H00L 109.1 . . ?
C00I C00L C00C 113.6(4) . . ?
C00I C00L H00L 109.1 . . ?
C00I C00L C00T 110.6(5) . . ?
C00T C00L C00C 105.1(4) . . ?
C00T C00L H00L 109.1 . . ?
C00D C00M C01I 130.8(6) . . ?
C00D C00M C01J 120.1(6) . . ?
C01J C00M C01I 109.1(5) . . ?
O006 C00N N00G 125.4(6) . . ?
O006 C00N C012 125.9(6) . . ?
N00G C00N C012 108.6(5) . . ?
C00R C00O H00O 120.8 . . ?
C00R C00O C01A 118.4(7) . . ?
C01A C00O H00O 120.8 . . ?
C00F C00P C00C 119.5(5) . . ?
C014 C00P C00C 120.6(6) . . ?
C014 C00P C00F 119.9(5) . . ?
C00Y C00Q C00E 118.6(5) . . ?
C01O C00Q C00E 121.2(6) . . ?
C01O C00Q C00Y 120.0(6) . . ?
C00O C00R C012 130.2(6) . . ?
C00O C00R C01F 120.3(6) . . ?
C01F C00R C012 109.5(5) . . ?
C021 O00S C02N 117.0(8) . . ?
C00L C00T H00T 106.4 . . ?
C00L C00T C012 104.2(4) . . ?
C012 C00T H00T 106.4 . . ?
C01D C00T C00L 113.9(4) . . ?
C01D C00T H00T 106.4 . . ?
C01D C00T C012 118.7(5) . . ?
C015 C00V C00F 122.8(6) . . ?
C018 C00V C00F 119.8(5) . . ?
C018 C00V C015 117.3(6) . . ?
C00E C00X H00X 109.1 . . ?
C00K C00X C00E 105.6(4) . . ?
C00K C00X H00X 109.1 . . ?
C017 C00X C00E 112.8(5) . . ?
C017 C00X C00K 111.0(5) . . ?
C017 C00X H00X 109.1 . . ?
C00Q C00Y C00H 121.4(5) . . ?
C01H C00Y C00H 120.2(6) . . ?
C01H C00Y C00Q 118.4(6) . . ?
C00D C00Z H00Z 119.7 . . ?
C00D C00Z C01V 120.5(8) . . ?
C01V C00Z H00Z 119.7 . . ?
C01A C010 H010 119.2 . . ?
C01A C010 C01L 121.7(7) . . ?
C01L C010 H010 119.2 . . ?
F001 C011 C018 118.2(7) . . ?
F001 C011 C01Z 120.3(7) . . ?
C01Z C011 C018 121.5(7) . . ?
N009 C012 C00N 115.6(5) . . ?
N009 C012 C00R 114.3(4) . . ?
N009 C012 C00T 100.4(4) . . ?
C00N C012 C00T 112.9(4) . . ?
C00R C012 C00N 101.6(5) . . ?
C00R C012 C00T 112.6(5) . . ?
C01G C013 C01K 120.7(7) . . ?
C01G C013 C02E 118.3(7) . . ?
C02E C013 C01K 121.0(7) . . ?
C00P C014 H014 120.1 . . ?
C00P C014 C01P 119.7(7) . . ?
C01P C014 H014 120.1 . . ?
C00V C015 H015 119.3 . . ?
C022 C015 C00V 121.3(7) . . ?
C022 C015 H015 119.3 . . ?
O002 C016 C00H 120.0(6) . . ?
C01N C016 O002 119.3(6) . . ?
C01N C016 C00H 120.1(7) . . ?
O002 C017 C00X 117.1(6) . . ?
O008 C017 O002 117.6(6) . . ?
O008 C017 C00X 125.3(6) . . ?
C00V C018 O004 120.9(5) . . ?
C011 C018 O004 118.0(6) . . ?
C011 C018 C00V 120.5(6) . . ?
C00H C019 H019 119.2 . . ?
C024 C019 C00H 121.7(7) . . ?
C024 C019 H019 119.2 . . ?
C00O C01A H01C 119.9 . . ?
C010 C01A C00O 120.2(7) . . ?
C010 C01A H01C 119.9 . . ?
O007 C01B N00B 125.8(6) . . ?
O007 C01B C01I 126.5(5) . . ?
N00B C01B C01I 107.7(5) . . ?
C00F C01C H01D 119.8 . . ?
C00F C01C C01R 120.3(7) . . ?
C01R C01C H01D 119.8 . . ?
C00R C01F N00G 109.3(5) . . ?
C01L C01F N00G 128.0(6) . . ?
C01L C01F C00R 122.6(6) . . ?
C013 C01G H01G 120.1 . . ?
C013 C01G C02D 119.7(9) . . ?
C02D C01G H01G 120.1 . . ?
C00Y C01H H01H 119.5 . . ?
C023 C01H C00Y 120.9(7) . . ?
C023 C01H H01H 119.5 . . ?
N00A C01I C00K 99.9(4) . . ?
N00A C01I C00M 113.6(5) . . ?
N00A C01I C01B 114.7(5) . . ?
C00M C01I C00K 114.8(5) . . ?
C00M C01I C01B 102.5(5) . . ?
C01B C01I C00K 111.9(5) . . ?
C00M C01J N00B 109.5(5) . . ?
C01U C01J N00B 129.6(6) . . ?
C01U C01J C00M 120.9(7) . . ?
N00B C01K C013 114.3(5) . . ?
N00B C01K H01A 108.7 . . ?
N00B C01K H01B 108.7 . . ?
C013 C01K H01A 108.7 . . ?
C013 C01K H01B 108.7 . . ?
H01A C01K H01B 107.6 . . ?
C010 C01L H01L 121.6 . . ?
C01F C01L C010 116.8(7) . . ?
C01F C01L H01L 121.6 . . ?
O00J C01M C02B 111.2(9) . . ?
O00W C01M O00J 122.3(8) . . ?
O00W C01M C02B 126.5(9) . . ?
C016 C01N F003 117.1(7) . . ?
C02L C01N F003 119.9(7) . . ?
C02L C01N C016 123.0(7) . . ?
C00Q C01O H01O 120.1 . . ?
C00Q C01O C01T 119.8(7) . . ?
C01T C01O H01O 120.1 . . ?
C014 C01P H01P 119.8 . . ?
C01R C01P C014 120.4(7) . . ?
C01R C01P H01P 119.8 . . ?
C02Q C01Q C00K 121.9(6) . . ?
C02Q C01Q C02M 120.0 . . ?
C02M C01Q C00K 118.1(6) . . ?
C01Q C02Q H02Q 120.0 . . ?
C02O C02Q C01Q 120.0 . . ?
C02O C02Q H02Q 120.0 . . ?
C02Q C02O H02O 120.0 . . ?
C02Q C02O C020 120.0 . . ?
C020 C02O H02O 120.0 . . ?
C02O C020 H020 120.0 . . ?
C02O C020 C02I 120.0 . . ?
C02I C020 H020 120.0 . . ?
C020 C02I H02I 120.0 . . ?
C020 C02I C02M 120.0 . . ?
C02M C02I H02I 120.0 . . ?
C01Q C02M H02M 120.0 . . ?
C02I C02M C01Q 120.0 . . ?
C02I C02M H02M 120.0 . . ?
C01C C01R H01R 119.9 . . ?
C01P C01R C01C 120.3(7) . . ?
C01P C01R H01R 119.9 . . ?
C01O C01T H01T 119.9 . . ?
C023 C01T C01O 120.2(7) . . ?
C023 C01T H01T 119.9 . . ?
C01J C01U H01U 120.7 . . ?
C01V C01U C01J 118.5(7) . . ?
C01V C01U H01U 120.7 . . ?
C00Z C01V H01V 119.5 . . ?
C01U C01V C00Z 121.0(7) . . ?
C01U C01V H01V 119.5 . . ?
N00G C01X H01E 108.8 . . ?
N00G C01X H01F 108.8 . . ?
N00G C01X C01E 113.6(5) . . ?
H01E C01X H01F 107.7 . . ?
C01E C01X H01E 108.8 . . ?
C01E C01X H01F 108.8 . . ?
C011 C01Z H01Z 120.5 . . ?
C022 C01Z C011 119.0(7) . . ?
C022 C01Z H01Z 120.5 . . ?
O00S C021 C025 111.8(8) . . ?
O00U C021 O00S 121.1(8) . . ?
O00U C021 C025 127.0(8) . . ?
C015 C022 H022 119.8 . . ?
C01Z C022 C015 120.3(7) . . ?
C01Z C022 H022 119.8 . . ?
C01H C023 C01T 120.7(7) . . ?
C01H C023 H023 119.7 . . ?
C01T C023 H023 119.7 . . ?
C019 C024 H024 120.1 . . ?
C02L C024 C019 119.9(8) . . ?
C02L C024 H024 120.1 . . ?
C021 C025 H02V 109.5 . . ?
C021 C025 H02W 109.5 . . ?
C021 C025 H02X 109.5 . . ?
H02V C025 H02W 109.5 . . ?
H02V C025 H02X 109.5 . . ?
H02W C025 H02X 109.5 . . ?
C01D C029 H029 120.0 . . ?
C01D C029 C026 120.0 . . ?
C026 C029 H029 120.0 . . ?
C029 C01D C00T 122.3(3) . . ?
C01W C01D C00T 117.7(3) . . ?
C01W C01D C029 120.0 . . ?
C01D C01W H01W 120.0 . . ?
C028 C01W C01D 120.0 . . ?
C028 C01W H01W 120.0 . . ?
C01W C028 H028 120.0 . . ?
C01W C028 C01S 120.0 . . ?
C01S C028 H028 120.0 . . ?
C028 C01S H01S 120.0 . . ?
C028 C01S C026 120.0 . . ?
C026 C01S H01S 120.0 . . ?
C029 C026 H026 120.0 . . ?
C01S C026 C029 120.0 . . ?
C01S C026 H026 120.0 . . ?
C01E C02A H02A 120.0 . . ?
C01E C02A C02J 120.0 . . ?
C02J C02A H02A 120.0 . . ?
C02A C01E C01X 117.4(4) . . ?
C02A C01E C01Y 120.0 . . ?
C01Y C01E C01X 122.3(4) . . ?
C01E C01Y H01Y 120.0 . . ?
C02H C01Y C01E 120.0 . . ?
C02H C01Y H01Y 120.0 . . ?
C01Y C02H H02H 120.0 . . ?
C027 C02H C01Y 120.0 . . ?
C027 C02H H02H 120.0 . . ?
C02H C027 H027 120.0 . . ?
C02H C027 C02J 120.0 . . ?
C02J C027 H027 120.0 . . ?
C02A C02J H02J 120.0 . . ?
C027 C02J C02A 120.0 . . ?
C027 C02J H02J 120.0 . . ?
C01M C02B H02B 109.5 . . ?
C01M C02B H02G 109.5 . . ?
C01M C02B H02K 109.5 . . ?
H02B C02B H02G 109.5 . . ?
H02B C02B H02K 109.5 . . ?
H02G C02B H02K 109.5 . . ?
C02D C02C H02C 120.0 . . ?
C02D C02C C02F 120.1(9) . . ?
C02F C02C H02C 120.0 . . ?
C01G C02D H02D 119.3 . . ?
C02C C02D C01G 121.4(10) . . ?
C02C C02D H02D 119.3 . . ?
C013 C02E H02E 119.5 . . ?
C013 C02E C02F 121.1(9) . . ?
C02F C02E H02E 119.5 . . ?
C02C C02F C02E 119.4(10) . . ?
C02C C02F H02F 120.3 . . ?
C02E C02F H02F 120.3 . . ?
O00J C02G H02N 109.7 . . ?
O00J C02G H02P 109.7 . . ?
H02N C02G H02P 108.2 . . ?
C02K C02G O00J 110.0(9) . . ?
C02K C02G H02N 109.7 . . ?
C02K C02G H02P 109.7 . . ?
C02G C02K H02S 109.5 . . ?
C02G C02K H02T 109.5 . . ?
C02G C02K H02U 109.5 . . ?
H02S C02K H02T 109.5 . . ?
H02S C02K H02U 109.5 . . ?
H02T C02K H02U 109.5 . . ?
C01N C02L C024 118.9(7) . . ?
C01N C02L H02L 120.6 . . ?
C024 C02L H02L 120.6 . . ?
O00S C02N H02Y 109.3 . . ?
O00S C02N H 109.3 . . ?
H02Y C02N H 108.0 . . ?
C02P C02N O00S 111.4(10) . . ?
C02P C02N H02Y 109.3 . . ?
C02P C02N H 109.3 . . ?
C02N C02P H02Z 109.5 . . ?
C02N C02P HA 109.5 . . ?
C02N C02P HB 109.5 . . ?
H02Z C02P HA 109.5 . . ?
H02Z C02P HB 109.5 . . ?
HA C02P HB 109.5 . . ?
C02R C1 C00K 122.5(9) . . ?
C02R C1 C2 120.0 . . ?
C2 C1 C00K 117.5(9) . . ?
C1 C02R H02R 120.0 . . ?
C4 C02R C1 120.0 . . ?
C4 C02R H02R 120.0 . . ?
C02R C4 H4 120.0 . . ?
C02R C4 C0 120.0 . . ?
C0 C4 H4 120.0 . . ?
C4 C0 H0 120.0 . . ?
C4 C0 C3 120.0 . . ?
C3 C0 H0 120.0 . . ?
C0 C3 H3 120.0 . . ?
C2 C3 C0 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?

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
F001 C011 C018 O004 6.9(8) . . . . ?
F001 C011 C018 C00V 178.0(5) . . . . ?
F001 C011 C01Z C022 -176.9(6) . . . . ?
O002 C016 C01N F003 7.3(8) . . . . ?
O002 C016 C01N C02L -171.7(6) . . . . ?
F003 C01N C02L C024 -178.2(6) . . . . ?
O004 C00I C00L C00C -79.7(6) . . . . ?
O004 C00I C00L C00T 162.3(5) . . . . ?
O005 C00I C00L C00C 101.4(7) . . . . ?
O005 C00I C00L C00T -16.5(8) . . . . ?
O006 C00N C012 N009 50.0(8) . . . . ?
O006 C00N C012 C00R 174.3(5) . . . . ?
O006 C00N C012 C00T -64.8(7) . . . . ?
O007 C01B C01I N00A 52.7(8) . . . . ?
O007 C01B C01I C00K -60.2(8) . . . . ?
O007 C01B C01I C00M 176.3(6) . . . . ?
N009 C00C C00L C00I -117.7(5) . . . . ?
N009 C00C C00L C00T 3.4(6) . . . . ?
N009 C00C C00P C00F -171.9(5) . . . . ?
N009 C00C C00P C014 4.1(8) . . . . ?
N00A C00E C00Q C00Y -169.9(5) . . . . ?
N00A C00E C00Q C01O 4.9(8) . . . . ?
N00A C00E C00X C00K 2.3(6) . . . . ?
N00A C00E C00X C017 -119.0(5) . . . . ?
N00B C01B C01I N00A -125.7(5) . . . . ?
N00B C01B C01I C00K 121.4(5) . . . . ?
N00B C01B C01I C00M -2.1(6) . . . . ?
N00B C01J C01U C01V 179.9(7) . . . . ?
C00C N009 C012 C00N -79.5(6) . . . . ?
C00C N009 C012 C00R 163.1(5) . . . . ?
C00C N009 C012 C00T 42.3(6) . . . . ?
C00C C00L C00T C012 20.7(6) . . . . ?
C00C C00L C00T C01D 151.6(4) . . . . ?
C00C C00P C014 C01P -174.7(6) . . . . ?
C00D C00M C01I N00A -55.3(9) . . . . ?
C00D C00M C01I C00K 58.8(8) . . . . ?
C00D C00M C01I C01B -179.7(6) . . . . ?
C00D C00M C01J N00B -179.9(6) . . . . ?
C00D C00M C01J C01U -0.6(10) . . . . ?
C00D C00Z C01V C01U 3.1(13) . . . . ?
C00E N00A C01I C00K 43.2(6) . . . . ?
C00E N00A C01I C00M 165.9(5) . . . . ?
C00E N00A C01I C01B -76.6(6) . . . . ?
C00E C00Q C00Y C00H -8.4(9) . . . . ?
C00E C00Q C00Y C01H 173.9(6) . . . . ?
C00E C00Q C01O C01T -175.2(6) . . . . ?
C00E C00X C017 O002 -79.7(6) . . . . ?
C00E C00X C017 O008 101.5(7) . . . . ?
C00F C00P C014 C01P 1.3(10) . . . . ?
C00F C00V C015 C022 175.5(6) . . . . ?
C00F C00V C018 O004 -5.1(8) . . . . ?
C00F C00V C018 C011 -176.0(5) . . . . ?
C00F C01C C01R C01P -1.5(12) . . . . ?
N00G C00N C012 N009 -128.3(5) . . . . ?
N00G C00N C012 C00R -3.9(6) . . . . ?
N00G C00N C012 C00T 116.9(5) . . . . ?
N00G C01F C01L C010 -178.8(6) . . . . ?
N00G C01X C01E C02A 160.0(5) . . . . ?
N00G C01X C01E C01Y -26.1(8) . . . . ?
C00H C00Y C01H C023 -176.5(7) . . . . ?
C00H C016 C01N F003 179.5(5) . . . . ?
C00H C016 C01N C02L 0.4(10) . . . . ?
C00H C019 C024 C02L -1.2(11) . . . . ?
C00I O004 C018 C00V 73.2(7) . . . . ?
C00I O004 C018 C011 -115.8(6) . . . . ?
C00I C00L C00T C012 143.7(5) . . . . ?
C00I C00L C00T C01D -85.4(6) . . . . ?
C00K C00X C017 O002 162.0(5) . . . . ?
C00K C00X C017 O008 -16.7(8) . . . . ?
C00K C01Q C02Q C02O 179.8(8) . . . . ?
C00K C01Q C02M C02I -179.8(7) . . . . ?
C00K C1 C02R C4 -179.5(16) . . . . ?
C00K C1 C2 C3 179.5(15) . . . . ?
C00L C00C C00P C00F 71.2(7) . . . . ?
C00L C00C C00P C014 -112.7(6) . . . . ?
C00L C00T C012 N009 -37.2(5) . . . . ?
C00L C00T C012 C00N 86.4(6) . . . . ?
C00L C00T C012 C00R -159.2(5) . . . . ?
C00L C00T C01D C029 -52.4(6) . . . . ?
C00L C00T C01D C01W 126.5(5) . . . . ?
C00M C00D C00Z C01V -2.9(11) . . . . ?
C00M C01J C01U C01V 0.7(10) . . . . ?
C00N N00G C01F C00R -0.6(6) . . . . ?
C00N N00G C01F C01L 178.1(6) . . . . ?
C00N N00G C01X C01E 115.2(7) . . . . ?
C00O C00R C012 N009 -52.6(9) . . . . ?
C00O C00R C012 C00N -177.7(6) . . . . ?
C00O C00R C012 C00T 61.2(8) . . . . ?
C00O C00R C01F N00G 179.1(5) . . . . ?
C00O C00R C01F C01L 0.3(9) . . . . ?
C00P C00C C00L C00I 4.3(7) . . . . ?
C00P C00C C00L C00T 125.3(5) . . . . ?
C00P C00F C00V C015 121.5(7) . . . . ?
C00P C00F C00V C018 -64.0(8) . . . . ?
C00P C00F C01C C01R 3.4(10) . . . . ?
C00P C014 C01P C01R 0.7(12) . . . . ?
C00Q C00E C00X C00K 124.7(5) . . . . ?
C00Q C00E C00X C017 3.3(8) . . . . ?
C00Q C00Y C01H C023 1.2(11) . . . . ?
C00Q C01O C01T C023 1.7(12) . . . . ?
C00R C00O C01A C010 -0.3(11) . . . . ?
C00R C01F C01L C010 -0.3(10) . . . . ?
C00T C01D C01W C028 -179.0(5) . . . . ?
C00V C00F C00P C00C -8.5(8) . . . . ?
C00V C00F C00P C014 175.4(6) . . . . ?
C00V C00F C01C C01R -175.3(7) . . . . ?
C00V C015 C022 C01Z 0.3(11) . . . . ?
C00X C00E C00Q C00Y 72.7(7) . . . . ?
C00X C00E C00Q C01O -112.6(7) . . . . ?
C00X C00K C01I N00A -38.8(5) . . . . ?
C00X C00K C01I C00M -160.7(5) . . . . ?
C00X C00K C01I C01B 83.0(5) . . . . ?
C00X C00K C01Q C02Q -2.1(10) . . . . ?
C00X C00K C01Q C02M 177.7(8) . . . . ?
C00X C00K C1 C02R -45.3(18) . . . . ?
C00X C00K C1 C2 135.2(17) . . . . ?
C00Y C00H C016 O002 -5.8(8) . . . . ?
C00Y C00H C016 C01N -177.9(5) . . . . ?
C00Y C00H C019 C024 178.2(6) . . . . ?
C00Y C00Q C01O C01T -0.5(10) . . . . ?
C00Y C01H C023 C01T 0.0(12) . . . . ?
C00Z C00D C00M C01I -176.2(6) . . . . ?
C00Z C00D C00M C01J 1.7(10) . . . . ?
C011 C01Z C022 C015 -1.0(11) . . . . ?
C012 N009 C00C C00L -29.2(6) . . . . ?
C012 N009 C00C C00P -153.5(5) . . . . ?
C012 C00R C01F N00G -2.2(6) . . . . ?
C012 C00R C01F C01L 179.1(6) . . . . ?
C012 C00T C01D C029 70.8(6) . . . . ?
C012 C00T C01D C01W -110.3(5) . . . . ?
C013 C01G C02D C02C 0.0(17) . . . . ?
C013 C02E C02F C02C 1.9(14) . . . . ?
C014 C01P C01R C01C -0.6(13) . . . . ?
C015 C00V C018 O004 169.8(5) . . . . ?
C015 C00V C018 C011 -1.1(8) . . . . ?
C016 O002 C017 O008 -172.6(6) . . . . ?
C016 O002 C017 C00X 8.5(7) . . . . ?
C016 C00H C00Y C00Q -63.7(8) . . . . ?
C016 C00H C00Y C01H 114.0(7) . . . . ?
C016 C00H C019 C024 2.3(10) . . . . ?
C016 C01N C02L C024 0.8(10) . . . . ?
C017 O002 C016 C00H 73.8(7) . . . . ?
C017 O002 C016 C01N -114.1(6) . . . . ?
C018 O004 C00I O005 -172.9(5) . . . . ?
C018 O004 C00I C00L 8.2(7) . . . . ?
C018 C00V C015 C022 0.8(10) . . . . ?
C018 C011 C01Z C022 0.7(10) . . . . ?
C019 C00H C00Y C00Q 120.6(7) . . . . ?
C019 C00H C00Y C01H -61.8(9) . . . . ?
C019 C00H C016 O002 170.2(5) . . . . ?
C019 C00H C016 C01N -1.9(9) . . . . ?
C019 C024 C02L C01N -0.4(11) . . . . ?
C01A C00O C00R C012 -178.5(6) . . . . ?
C01A C00O C00R C01F 0.0(10) . . . . ?
C01A C010 C01L C01F 0.0(11) . . . . ?
C01B N00B C01J C00M 0.2(7) . . . . ?
C01B N00B C01J C01U -179.1(7) . . . . ?
C01B N00B C01K C013 113.2(7) . . . . ?
C01C C00F C00P C00C 172.7(6) . . . . ?
C01C C00F C00P C014 -3.4(9) . . . . ?
C01C C00F C00V C015 -59.8(8) . . . . ?
C01C C00F C00V C018 114.8(7) . . . . ?
C01F N00G C00N O006 -175.3(5) . . . . ?
C01F N00G C00N C012 2.9(6) . . . . ?
C01F N00G C01X C01E -71.9(8) . . . . ?
C01F C00R C012 N009 128.8(5) . . . . ?
C01F C00R C012 C00N 3.6(6) . . . . ?
C01F C00R C012 C00T -117.4(5) . . . . ?
C01G C013 C01K N00B -48.1(11) . . . . ?
C01G C013 C02E C02F -2.1(13) . . . . ?
C01I N00A C00E C00Q -154.3(5) . . . . ?
C01I N00A C00E C00X -28.9(6) . . . . ?
C01I C00K C00X C00E 22.8(6) . . . . ?
C01I C00K C00X C017 145.3(5) . . . . ?
C01I C00K C01Q C02Q 119.5(9) . . . . ?
C01I C00K C01Q C02M -60.7(10) . . . . ?
C01I C00K C1 C02R 76.4(17) . . . . ?
C01I C00K C1 C2 -103.1(18) . . . . ?
C01I C00M C01J N00B -1.6(7) . . . . ?
C01I C00M C01J C01U 177.7(6) . . . . ?
C01J N00B C01B O007 -177.1(6) . . . . ?
C01J N00B C01B C01I 1.3(6) . . . . ?
C01J N00B C01K C013 -71.8(8) . . . . ?
C01J C00M C01I N00A 126.6(5) . . . . ?
C01J C00M C01I C00K -119.3(6) . . . . ?
C01J C00M C01I C01B 2.2(6) . . . . ?
C01J C01U C01V C00Z -1.9(12) . . . . ?
C01K N00B C01B O007 -1.6(9) . . . . ?
C01K N00B C01B C01I 176.8(5) . . . . ?
C01K N00B C01J C00M -175.3(5) . . . . ?
C01K N00B C01J C01U 5.4(10) . . . . ?
C01K C013 C01G C02D -176.6(9) . . . . ?
C01K C013 C02E C02F 175.7(8) . . . . ?
C01L C010 C01A C00O 0.3(12) . . . . ?
C01M O00J C02G C02K 178.6(11) . . . . ?
C01O C00Q C00Y C00H 176.7(6) . . . . ?
C01O C00Q C00Y C01H -0.9(9) . . . . ?
C01O C01T C023 C01H -1.5(13) . . . . ?
C01Q C00K C00X C00E 150.9(6) . . . . ?
C01Q C00K C00X C017 -86.6(7) . . . . ?
C01Q C00K C01I N00A -166.4(5) . . . . ?
C01Q C00K C01I C00M 71.7(7) . . . . ?
C01Q C00K C01I C01B -44.5(7) . . . . ?
C01Q C02Q C02O C020 0.0 . . . . ?
C02Q C01Q C02M C02I 0.0 . . . . ?
C02Q C02O C020 C02I 0.0 . . . . ?
C02O C020 C02I C02M 0.0 . . . . ?
C020 C02I C02M C01Q 0.0 . . . . ?
C02M C01Q C02Q C02O 0.0 . . . . ?
C01X N00G C00N O006 -1.6(9) . . . . ?
C01X N00G C00N C012 176.7(5) . . . . ?
C01X N00G C01F C00R -174.3(5) . . . . ?
C01X N00G C01F C01L 4.3(9) . . . . ?
C01X C01E C01Y C02H -173.7(6) . . . . ?
C01Z C011 C018 O004 -170.7(6) . . . . ?
C01Z C011 C018 C00V 0.4(9) . . . . ?
C021 O00S C02N C02P -174.6(14) . . . . ?
C029 C01D C01W C028 0.0 . . . . ?
C01D C00T C012 N009 -165.1(5) . . . . ?
C01D C00T C012 C00N -41.5(7) . . . . ?
C01D C00T C012 C00R 72.9(6) . . . . ?
C01D C029 C026 C01S 0.0 . . . . ?
C01D C01W C028 C01S 0.0 . . . . ?
C01W C028 C01S C026 0.0 . . . . ?
C028 C01S C026 C029 0.0 . . . . ?
C026 C029 C01D C00T 178.9(5) . . . . ?
C026 C029 C01D C01W 0.0 . . . . ?
C02A C01E C01Y C02H 0.0 . . . . ?
C01E C02A C02J C027 0.0 . . . . ?
C01E C01Y C02H C027 0.0 . . . . ?
C01Y C02H C027 C02J 0.0 . . . . ?
C02H C027 C02J C02A 0.0 . . . . ?
C02J C02A C01E C01X 174.0(6) . . . . ?
C02J C02A C01E C01Y 0.0 . . . . ?
C02D C02C C02F C02E -0.6(17) . . . . ?
C02E C013 C01G C02D 1.2(14) . . . . ?
C02E C013 C01K N00B 134.2(8) . . . . ?
C02F C02C C02D C01G -0.3(18) . . . . ?
C02G O00J C01M O00W -2.7(14) . . . . ?
C02G O00J C01M C02B 179.6(10) . . . . ?
C02N O00S C021 O00U -1.3(16) . . . . ?
C02N O00S C021 C025 178.7(11) . . . . ?
C1 C00K C00X C00E 152.0(8) . . . . ?
C1 C00K C00X C017 -85.5(9) . . . . ?
C1 C00K C01I N00A -165.6(8) . . . . ?
C1 C00K C01I C00M 72.5(9) . . . . ?
C1 C00K C01I C01B -43.8(9) . . . . ?
C1 C02R C4 C0 0.0 . . . . ?
C02R C1 C2 C3 0.0 . . . . ?
C02R C4 C0 C3 0.0 . . . . ?
C4 C0 C3 C2 0.0 . . . . ?
C0 C3 C2 C1 0.0 . . . . ?
C2 C1 C02R C4 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2321325'
loop_
_audit_author_name
_audit_author_address
'yue C-N'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-12-22 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 Cl N3 O3, C H2 Cl2'
_chemical_formula_sum            'C36 H28 Cl3 N3 O3'
_chemical_formula_weight         656.96
_chemical_absolute_configuration unk
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2162(3)
_cell_length_b                   16.7001(4)
_cell_length_c                   19.1032(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.0240(10)
_cell_angle_gamma                90
_cell_volume                     3147.82(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      54.880
_cell_measurement_theta_min      5.041
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.8110.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25485
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                12453
_reflns_number_total             13422
_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 (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.324
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 5181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         13422
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.001
_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)+(0.0450P)²+0.8212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00V(H00V), C00Y(H00Y), C013(H013), C014(H014)
1.b Secondary CH2 refined with riding coordinates:
 C01B(H01A,H01B), C01J(H01F,H01H), C02G(H02G,H02I), C02I(H02J,H02K)
1.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00Z(H00Z), C015(H015), C016(H016), C01C(H01C),
 C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01K(H01K), C01N(H01N),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H)
;
_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
Cl01 Cl 0.37417(7) 0.52373(4) 1.11486(4) 0.02941(15) Uani 1 1 d . . . . .
Cl02 Cl 0.72037(8) 0.73009(5) 0.45024(4) 0.03965(18) Uani 1 1 d . . . . .
Cl03 Cl 0.48459(10) 0.61670(5) 0.93287(6) 0.0492(2) Uani 1 1 d . . . . .
Cl04 Cl 0.46415(12) 0.75362(7) 1.02230(7) 0.0668(3) Uani 1 1 d . . . . .
Cl05 Cl 0.42930(11) 0.75230(6) 0.70346(7) 0.0641(3) Uani 1 1 d . . . . .
Cl06 Cl 0.6184(2) 0.81458(11) 0.62777(9) 0.1082(6) Uani 1 1 d . . . . .
O007 O 0.38325(19) 0.34341(12) 0.83589(10) 0.0244(4) Uani 1 1 d . . . . .
O008 O 0.99103(19) 0.43707(11) 0.54934(11) 0.0249(4) Uani 1 1 d . . . . .
O009 O 0.46469(19) 0.43544(12) 0.91796(11) 0.0284(4) Uani 1 1 d . . . . .
O00A O 0.53439(18) 0.45194(12) 0.60550(10) 0.0269(4) Uani 1 1 d . . . . .
O00B O -0.06905(19) 0.38694(11) 0.90726(10) 0.0254(4) Uani 1 1 d . . . . .
O00C O 0.52535(19) 0.57200(13) 0.55880(11) 0.0297(4) Uani 1 1 d . . . . .
N00D N 1.1035(2) 0.54145(13) 0.51149(12) 0.0206(4) Uani 1 1 d . . . . .
N00E N 0.9427(2) 0.57097(14) 0.65108(11) 0.0198(4) Uani 1 1 d . . . . .
N00F N 0.2147(2) 0.42698(14) 0.72362(12) 0.0239(5) Uani 1 1 d . . . . .
N00G N -0.0979(2) 0.47967(14) 0.99110(12) 0.0233(5) Uani 1 1 d . . . . .
N00H N 0.7078(2) 0.47390(13) 0.74472(12) 0.0223(5) Uani 1 1 d . . . . .
N00I N 0.0926(2) 0.52791(14) 0.86820(12) 0.0219(4) Uani 1 1 d . . . . .
C00J C 1.0125(2) 0.50852(15) 0.54483(13) 0.0191(5) Uani 1 1 d . . . . .
C00K C 0.7863(2) 0.57486(16) 0.53971(13) 0.0195(5) Uani 1 1 d . . . . .
H00K H 0.747155 0.625547 0.553445 0.023 Uiso 1 1 calc R U . . .
C00L C 0.3668(3) 0.39984(15) 0.88544(14) 0.0204(5) Uani 1 1 d . . . . .
C00M C 1.0172(3) 0.64950(16) 0.55921(13) 0.0201(5) Uani 1 1 d . . . . .
C00N C 0.7425(2) 0.50655(16) 0.58237(13) 0.0195(5) Uani 1 1 d . . . . .
H00N H 0.754175 0.454563 0.558719 0.023 Uiso 1 1 calc R U . . .
C00O C 0.0875(2) 0.50214(15) 0.94056(14) 0.0191(5) Uani 1 1 d . . . . .
C00P C -0.0347(3) 0.44769(16) 0.94243(13) 0.0207(5) Uani 1 1 d . . . . .
C00Q C 0.0715(3) 0.56963(15) 0.98968(13) 0.0205(5) Uani 1 1 d . . . . .
C00R C 0.5952(2) 0.51555(17) 0.58211(13) 0.0219(5) Uani 1 1 d . . . . .
C00S C 0.1882(3) 0.32343(16) 1.02586(15) 0.0242(5) Uani 1 1 d . . . . .
H00S H 0.142279 0.303257 0.979495 0.029 Uiso 1 1 calc R U . . .
C00T C 0.1426(3) 0.63990(16) 1.00657(15) 0.0258(6) Uani 1 1 d . . . . .
H00T H 0.213420 0.652837 0.984621 0.031 Uiso 1 1 calc R U . . .
C00U C 1.1095(3) 0.62515(16) 0.52064(14) 0.0210(5) Uani 1 1 d . . . . .
C00V C 0.1312(3) 0.45876(15) 0.83100(13) 0.0198(5) Uani 1 1 d . . . . .
H00V H 0.048370 0.426780 0.808272 0.024 Uiso 1 1 calc R U . . .
C00W C 0.2714(3) 0.30415(17) 0.79131(14) 0.0233(5) Uani 1 1 d . . . . .
C00X C 0.7836(3) 0.53046(16) 0.71982(13) 0.0203(5) Uani 1 1 d . . . . .
C00Y C 0.2225(2) 0.45401(15) 0.96435(13) 0.0184(5) Uani 1 1 d . . . . .
H00Y H 0.298966 0.493321 0.974559 0.022 Uiso 1 1 calc R U . . .
C00Z C 0.7884(3) 0.59801(16) 0.76142(14) 0.0227(5) Uani 1 1 d . . . . .
H00Z H 0.833364 0.646722 0.756693 0.027 Uiso 1 1 calc R U . . .
C010 C 0.6829(3) 0.39546(16) 0.71433(15) 0.0230(5) Uani 1 1 d . . . . .
C011 C 0.9416(2) 0.57739(15) 0.57460(13) 0.0183(5) Uani 1 1 d . . . . .
C012 C 0.1916(3) 0.34371(17) 0.73113(15) 0.0242(5) Uani 1 1 d . . . . .
C013 C 0.2246(2) 0.40894(15) 0.89456(13) 0.0182(5) Uani 1 1 d . . . . .
H013 H 0.184096 0.354597 0.895757 0.022 Uiso 1 1 calc R U . . .
C014 C 0.8450(2) 0.50939(15) 0.65913(13) 0.0189(5) Uani 1 1 d . . . . .
H014 H 0.892358 0.456622 0.669552 0.023 Uiso 1 1 calc R U . . .
C015 C 0.2821(3) 0.46107(19) 0.67718(14) 0.0281(6) Uani 1 1 d . . . . .
H015 H 0.308170 0.434554 0.638930 0.034 Uiso 1 1 calc R U . . .
C016 C 1.1928(3) 0.67927(18) 0.49820(16) 0.0282(6) Uani 1 1 d . . . . .
H016 H 1.255020 0.662428 0.471847 0.034 Uiso 1 1 calc R U . . .
C017 C 1.1783(3) 0.50395(15) 0.40247(15) 0.0221(5) Uani 1 1 d . . . . .
C018 C 0.6070(3) 0.38737(17) 0.64279(15) 0.0236(5) Uani 1 1 d . . . . .
C019 C -0.0359(3) 0.55219(16) 1.01994(14) 0.0227(5) Uani 1 1 d . . . . .
C01A C 0.2393(3) 0.40110(15) 1.03077(14) 0.0198(5) Uani 1 1 d . . . . .
C01B C -0.2244(3) 0.44919(19) 1.00212(16) 0.0286(6) Uani 1 1 d . . . . .
H01A H -0.263143 0.409937 0.963460 0.034 Uiso 1 1 calc R U . . .
H01B H -0.289470 0.494061 0.997338 0.034 Uiso 1 1 calc R U . . .
C01C C 0.7132(3) 0.58131(18) 0.81300(15) 0.0277(6) Uani 1 1 d . . . . .
H01C H 0.699185 0.617078 0.849026 0.033 Uiso 1 1 calc R U . . .
C01D C 0.5893(3) 0.31282(19) 0.61012(16) 0.0306(6) Uani 1 1 d . . . . .
H01D H 0.539960 0.307607 0.560826 0.037 Uiso 1 1 calc R U . . .
C01E C 1.0520(3) 0.49114(17) 0.35472(16) 0.0284(6) Uani 1 1 d . . . . .
H01E H 0.976450 0.478676 0.373126 0.034 Uiso 1 1 calc R U . . .
C01F C 0.1983(3) 0.48370(16) 0.77364(14) 0.0210(5) Uani 1 1 d . . . . .
C01G C 0.6651(3) 0.50510(18) 0.80160(15) 0.0269(6) Uani 1 1 d . . . . .
H01G H 0.611607 0.478271 0.828217 0.032 Uiso 1 1 calc R U . . .
C01H C 0.7381(3) 0.56698(17) 0.45820(14) 0.0234(5) Uani 1 1 d . . . . .
C01I C 0.2482(3) 0.22484(18) 0.80481(16) 0.0294(6) Uani 1 1 d . . . . .
H01I H 0.302627 0.198272 0.846161 0.035 Uiso 1 1 calc R U . . .
C01J C 1.1987(3) 0.49447(17) 0.48326(15) 0.0250(6) Uani 1 1 d . . . . .
H01F H 1.188671 0.437230 0.494327 0.030 Uiso 1 1 calc R U . . .
H01H H 1.292216 0.510913 0.508313 0.030 Uiso 1 1 calc R U . . .
C01K C 1.2876(3) 0.52269(18) 0.37452(16) 0.0270(6) Uani 1 1 d . . . . .
H01K H 1.374762 0.531192 0.406390 0.032 Uiso 1 1 calc R U . . .
C01L C 0.3054(3) 0.42740(16) 1.10059(15) 0.0223(5) Uani 1 1 d . . . . .
C01M C -0.2094(3) 0.40962(18) 1.07479(16) 0.0284(6) Uani 1 1 d . . . . .
C01N C 0.6368(3) 0.5533(2) 0.30722(17) 0.0417(8) Uani 1 1 d . . . . .
H01N H 0.602574 0.548728 0.256174 0.050 Uiso 1 1 calc R U . . .
C01O C 0.7017(3) 0.63426(19) 0.41360(16) 0.0296(6) Uani 1 1 d . . . . .
C01P C 0.1093(3) 0.69215(17) 1.05657(17) 0.0305(6) Uani 1 1 d . . . . .
H01P H 0.157870 0.740812 1.069114 0.037 Uiso 1 1 calc R U . . .
C01Q C 0.1432(4) 0.18472(19) 0.75650(19) 0.0364(7) Uani 1 1 d . . . . .
H01Q H 0.124574 0.130562 0.765688 0.044 Uiso 1 1 calc R U . . .
C01R C 0.0659(3) 0.2224(2) 0.69556(18) 0.0357(7) Uani 1 1 d . . . . .
H01R H -0.003413 0.193627 0.662330 0.043 Uiso 1 1 calc R U . . .
C01S C 0.0046(3) 0.67256(18) 1.08786(16) 0.0307(6) Uani 1 1 d . . . . .
H01S H -0.015728 0.707713 1.122702 0.037 Uiso 1 1 calc R U . . .
C01T C 1.0097(3) 0.72867(17) 0.57798(15) 0.0264(6) Uani 1 1 d . . . . .
H01T H 0.949326 0.745224 0.605545 0.032 Uiso 1 1 calc R U . . .
C01U C 0.2015(3) 0.27425(18) 1.08585(16) 0.0287(6) Uani 1 1 d . . . . .
H01U H 0.165113 0.221586 1.080289 0.034 Uiso 1 1 calc R U . . .
C01V C 1.0353(3) 0.49638(18) 0.28063(16) 0.0313(6) Uani 1 1 d . . . . .
H01V H 0.948804 0.486606 0.248492 0.038 Uiso 1 1 calc R U . . .
C01W C 1.0930(3) 0.78411(18) 0.55549(17) 0.0317(6) Uani 1 1 d . . . . .
H01W H 1.088762 0.839091 0.567484 0.038 Uiso 1 1 calc R U . . .
C01X C 0.6509(3) 0.6273(2) 0.33917(16) 0.0382(8) Uani 1 1 d . . . . .
H01X H 0.625744 0.673954 0.310319 0.046 Uiso 1 1 calc R U . . .
C01Y C 0.7369(3) 0.32845(17) 0.75419(16) 0.0292(6) Uani 1 1 d . . . . .
H01Y H 0.787378 0.333729 0.803278 0.035 Uiso 1 1 calc R U . . .
C01Z C -0.0709(3) 0.60288(17) 1.06941(15) 0.0284(6) Uani 1 1 d . . . . .
H01Z H -0.143754 0.590564 1.089991 0.034 Uiso 1 1 calc R U . . .
C020 C 1.1444(3) 0.51590(19) 0.25301(16) 0.0334(7) Uani 1 1 d . . . . .
H020 H 1.132730 0.520145 0.202167 0.040 Uiso 1 1 calc R U . . .
C021 C -0.3088(3) 0.4207(2) 1.11184(18) 0.0357(7) Uani 1 1 d . . . . .
H021 H -0.382810 0.455641 1.092519 0.043 Uiso 1 1 calc R U . . .
C022 C 0.3196(3) 0.37927(18) 1.16137(15) 0.0286(6) Uani 1 1 d . . . . .
H022 H 0.364566 0.399142 1.207999 0.034 Uiso 1 1 calc R U . . .
C023 C 0.0893(3) 0.30267(19) 0.68252(16) 0.0299(6) Uani 1 1 d . . . . .
H023 H 0.035640 0.328916 0.640747 0.036 Uiso 1 1 calc R U . . .
C024 C 1.1817(3) 0.75945(18) 0.51584(17) 0.0331(7) Uani 1 1 d . . . . .
H024 H 1.236207 0.798181 0.500307 0.040 Uiso 1 1 calc R U . . .
C025 C 0.2681(3) 0.30244(19) 1.15372(16) 0.0315(6) Uani 1 1 d . . . . .
H025 H 0.278422 0.269020 1.195043 0.038 Uiso 1 1 calc R U . . .
C026 C 0.7221(3) 0.49271(19) 0.42363(16) 0.0294(6) Uani 1 1 d . . . . .
H026 H 0.746096 0.445708 0.452077 0.035 Uiso 1 1 calc R U . . .
C027 C 0.6441(3) 0.24575(19) 0.64980(18) 0.0350(7) Uani 1 1 d . . . . .
H027 H 0.631964 0.194402 0.627645 0.042 Uiso 1 1 calc R U . . .
C028 C 0.3045(3) 0.53939(19) 0.69589(15) 0.0308(6) Uani 1 1 d . . . . .
H028 H 0.347038 0.577583 0.672224 0.037 Uiso 1 1 calc R U . . .
C029 C 0.6725(3) 0.4851(2) 0.34909(17) 0.0384(7) Uani 1 1 d . . . . .
H029 H 0.662992 0.433721 0.327033 0.046 Uiso 1 1 calc R U . . .
C02A C 1.2694(3) 0.52897(19) 0.29999(17) 0.0324(6) Uani 1 1 d . . . . .
H02A H 1.344163 0.542468 0.281353 0.039 Uiso 1 1 calc R U . . .
C02B C 0.2528(3) 0.55419(17) 0.75736(15) 0.0259(6) Uani 1 1 d . . . . .
H02B H 0.255578 0.603623 0.782306 0.031 Uiso 1 1 calc R U . . .
C02C C 0.7165(3) 0.25333(19) 0.72165(18) 0.0346(7) Uani 1 1 d . . . . .
H02C H 0.752406 0.207039 0.748803 0.042 Uiso 1 1 calc R U . . .
C02D C -0.1941(4) 0.3316(2) 1.20582(19) 0.0451(9) Uani 1 1 d . . . . .
H02D H -0.188985 0.304568 1.250219 0.054 Uiso 1 1 calc R U . . .
C02E C -0.3008(4) 0.3813(2) 1.17658(19) 0.0424(8) Uani 1 1 d . . . . .
H02E H -0.369979 0.388850 1.200945 0.051 Uiso 1 1 calc R U . . .
C02F C -0.1024(4) 0.3598(2) 1.1047(2) 0.0473(9) Uani 1 1 d . . . . .
H02F H -0.033249 0.351818 1.080436 0.057 Uiso 1 1 calc R U . . .
C02G C 0.4520(4) 0.7201(2) 0.9347(2) 0.0466(8) Uani 1 1 d . . . . .
H02G H 0.517684 0.749659 0.914380 0.056 Uiso 1 1 calc R U . . .
H02I H 0.359901 0.731379 0.903912 0.056 Uiso 1 1 calc R U . . .
C02H C -0.0941(4) 0.3212(3) 1.1700(2) 0.0541(10) Uani 1 1 d . . . . .
H02H H -0.019107 0.287352 1.190131 0.065 Uiso 1 1 calc R U . . .
C02I C 0.5272(5) 0.7298(3) 0.6434(3) 0.0671(13) Uani 1 1 d . . . . .
H02J H 0.467492 0.710893 0.596935 0.081 Uiso 1 1 calc R U . . .
H02K H 0.591351 0.686148 0.663857 0.081 Uiso 1 1 calc R U . . .
H00E H 1.025(3) 0.5604(18) 0.6780(17) 0.023(8) Uiso 1 1 d . . . . .
H00I H 0.021(4) 0.548(2) 0.843(2) 0.043(11) Uiso 1 1 d . . . . .


_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
Cl01 C01L 1.748(3) . ?
Cl02 C01O 1.737(3) . ?
Cl03 C02G 1.760(4) . ?
Cl04 C02G 1.738(4) . ?
Cl05 C02I 1.747(5) . ?
Cl06 C02I 1.763(6) . ?
O007 C00L 1.376(3) . ?
O007 C00W 1.399(3) . ?
O008 C00J 1.220(3) . ?
O009 C00L 1.190(3) . ?
O00A C00R 1.363(3) . ?
O00A C018 1.395(3) . ?
O00B C00P 1.217(3) . ?
O00C C00R 1.197(3) . ?
N00D C00J 1.371(3) . ?
N00D C00U 1.408(3) . ?
N00D C01J 1.458(3) . ?
N00E C011 1.462(3) . ?
N00E C014 1.469(3) . ?
N00E H00E 0.88(3) . ?
N00F C012 1.424(4) . ?
N00F C015 1.379(3) . ?
N00F C01F 1.386(4) . ?
N00G C00P 1.370(3) . ?
N00G C019 1.411(4) . ?
N00G C01B 1.454(3) . ?
N00H C00X 1.382(3) . ?
N00H C010 1.429(3) . ?
N00H C01G 1.374(3) . ?
N00I C00O 1.462(3) . ?
N00I C00V 1.463(3) . ?
N00I H00I 0.83(4) . ?
C00J C011 1.544(3) . ?
C00K H00K 1.0000 . ?
C00K C00N 1.535(3) . ?
C00K C011 1.554(3) . ?
C00K C01H 1.512(4) . ?
C00L C013 1.516(3) . ?
C00M C00U 1.399(4) . ?
C00M C011 1.500(4) . ?
C00M C01T 1.377(4) . ?
C00N H00N 1.0000 . ?
C00N C00R 1.511(3) . ?
C00N C014 1.566(3) . ?
C00O C00P 1.553(4) . ?
C00O C00Q 1.502(3) . ?
C00O C00Y 1.559(3) . ?
C00Q C00T 1.374(4) . ?
C00Q C019 1.398(4) . ?
C00S H00S 0.9500 . ?
C00S C01A 1.392(4) . ?
C00S C01U 1.388(4) . ?
C00T H00T 0.9500 . ?
C00T C01P 1.400(4) . ?
C00U C016 1.384(4) . ?
C00V H00V 1.0000 . ?
C00V C013 1.573(3) . ?
C00V C01F 1.494(4) . ?
C00W C012 1.392(4) . ?
C00W C01I 1.382(4) . ?
C00X C00Z 1.373(4) . ?
C00X C014 1.496(3) . ?
C00Y H00Y 1.0000 . ?
C00Y C013 1.536(3) . ?
C00Y C01A 1.519(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01C 1.425(4) . ?
C010 C018 1.392(4) . ?
C010 C01Y 1.385(4) . ?
C012 C023 1.386(4) . ?
C013 H013 1.0000 . ?
C014 H014 1.0000 . ?
C015 H015 0.9500 . ?
C015 C028 1.359(4) . ?
C016 H016 0.9500 . ?
C016 C024 1.393(4) . ?
C017 C01E 1.391(4) . ?
C017 C01J 1.511(4) . ?
C017 C01K 1.392(4) . ?
C018 C01D 1.383(4) . ?
C019 C01Z 1.383(4) . ?
C01A C01L 1.400(4) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C01M 1.509(4) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.361(4) . ?
C01D H01D 0.9500 . ?
C01D C027 1.386(5) . ?
C01E H01E 0.9500 . ?
C01E C01V 1.384(4) . ?
C01F C02B 1.372(4) . ?
C01G H01G 0.9500 . ?
C01H C01O 1.401(4) . ?
C01H C026 1.395(4) . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.392(5) . ?
C01J H01F 0.9900 . ?
C01J H01H 0.9900 . ?
C01K H01K 0.9500 . ?
C01K C02A 1.391(4) . ?
C01L C022 1.388(4) . ?
C01M C021 1.393(4) . ?
C01M C02F 1.375(5) . ?
C01N H01N 0.9500 . ?
C01N C01X 1.370(5) . ?
C01N C029 1.385(5) . ?
C01O C01X 1.386(4) . ?
C01P H01P 0.9500 . ?
C01P C01S 1.393(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.377(5) . ?
C01R H01R 0.9500 . ?
C01R C023 1.396(5) . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.390(4) . ?
C01T H01T 0.9500 . ?
C01T C01W 1.399(4) . ?
C01U H01U 0.9500 . ?
C01U C025 1.381(4) . ?
C01V H01V 0.9500 . ?
C01V C020 1.390(4) . ?
C01W H01W 0.9500 . ?
C01W C024 1.386(4) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C02C 1.392(4) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02A 1.374(4) . ?
C021 H021 0.9500 . ?
C021 C02E 1.385(5) . ?
C022 H022 0.9500 . ?
C022 C025 1.380(4) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C029 1.388(4) . ?
C027 H027 0.9500 . ?
C027 C02C 1.386(5) . ?
C028 H028 0.9500 . ?
C028 C02B 1.428(4) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02E 1.369(6) . ?
C02D C02H 1.381(5) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02H 1.386(5) . ?
C02G H02G 0.9900 . ?
C02G H02I 0.9900 . ?
C02H H02H 0.9500 . ?
C02I H02J 0.9900 . ?
C02I H02K 0.9900 . ?

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
C00L O007 C00W 120.9(2) . . ?
C00R O00A C018 122.8(2) . . ?
C00J N00D C00U 110.7(2) . . ?
C00J N00D C01J 123.6(2) . . ?
C00U N00D C01J 124.7(2) . . ?
C011 N00E C014 109.06(19) . . ?
C011 N00E H00E 111(2) . . ?
C014 N00E H00E 112(2) . . ?
C015 N00F C012 126.3(2) . . ?
C015 N00F C01F 109.3(2) . . ?
C01F N00F C012 123.0(2) . . ?
C00P N00G C019 110.9(2) . . ?
C00P N00G C01B 123.7(2) . . ?
C019 N00G C01B 124.7(2) . . ?
C00X N00H C010 122.9(2) . . ?
C01G N00H C00X 109.5(2) . . ?
C01G N00H C010 127.5(2) . . ?
C00O N00I C00V 107.9(2) . . ?
C00O N00I H00I 115(3) . . ?
C00V N00I H00I 110(3) . . ?
O008 C00J N00D 125.5(2) . . ?
O008 C00J C011 126.3(2) . . ?
N00D C00J C011 108.2(2) . . ?
C00N C00K H00K 107.3 . . ?
C00N C00K C011 101.44(19) . . ?
C011 C00K H00K 107.3 . . ?
C01H C00K H00K 107.3 . . ?
C01H C00K C00N 114.8(2) . . ?
C01H C00K C011 117.9(2) . . ?
O007 C00L C013 116.0(2) . . ?
O009 C00L O007 117.7(2) . . ?
O009 C00L C013 126.2(2) . . ?
C00U C00M C011 108.8(2) . . ?
C01T C00M C00U 120.5(2) . . ?
C01T C00M C011 130.8(2) . . ?
C00K C00N H00N 108.7 . . ?
C00K C00N C014 104.97(19) . . ?
C00R C00N C00K 110.6(2) . . ?
C00R C00N H00N 108.7 . . ?
C00R C00N C014 115.1(2) . . ?
C014 C00N H00N 108.7 . . ?
N00I C00O C00P 114.8(2) . . ?
N00I C00O C00Q 114.0(2) . . ?
N00I C00O C00Y 100.47(19) . . ?
C00P C00O C00Y 110.3(2) . . ?
C00Q C00O C00P 101.9(2) . . ?
C00Q C00O C00Y 115.9(2) . . ?
O00B C00P N00G 125.5(2) . . ?
O00B C00P C00O 126.4(2) . . ?
N00G C00P C00O 108.1(2) . . ?
C00T C00Q C00O 130.6(2) . . ?
C00T C00Q C019 120.3(2) . . ?
C019 C00Q C00O 109.0(2) . . ?
O00A C00R C00N 117.4(2) . . ?
O00C C00R O00A 117.2(2) . . ?
O00C C00R C00N 125.2(2) . . ?
C01A C00S H00S 118.6 . . ?
C01U C00S H00S 118.6 . . ?
C01U C00S C01A 122.7(3) . . ?
C00Q C00T H00T 120.5 . . ?
C00Q C00T C01P 119.0(3) . . ?
C01P C00T H00T 120.5 . . ?
C00M C00U N00D 109.9(2) . . ?
C016 C00U N00D 128.3(2) . . ?
C016 C00U C00M 121.7(3) . . ?
N00I C00V H00V 109.1 . . ?
N00I C00V C013 103.19(19) . . ?
N00I C00V C01F 111.6(2) . . ?
C013 C00V H00V 109.1 . . ?
C01F C00V H00V 109.1 . . ?
C01F C00V C013 114.3(2) . . ?
C012 C00W O007 119.5(2) . . ?
C01I C00W O007 119.3(3) . . ?
C01I C00W C012 121.1(3) . . ?
N00H C00X C014 119.4(2) . . ?
C00Z C00X N00H 107.5(2) . . ?
C00Z C00X C014 133.0(2) . . ?
C00O C00Y H00Y 107.8 . . ?
C013 C00Y C00O 102.11(19) . . ?
C013 C00Y H00Y 107.8 . . ?
C01A C00Y C00O 116.3(2) . . ?
C01A C00Y H00Y 107.8 . . ?
C01A C00Y C013 114.6(2) . . ?
C00X C00Z H00Z 126.4 . . ?
C00X C00Z C01C 107.1(2) . . ?
C01C C00Z H00Z 126.4 . . ?
C018 C010 N00H 118.9(2) . . ?
C01Y C010 N00H 120.9(2) . . ?
C01Y C010 C018 120.2(3) . . ?
N00E C011 C00J 115.5(2) . . ?
N00E C011 C00K 99.76(19) . . ?
N00E C011 C00M 112.6(2) . . ?
C00J C011 C00K 110.2(2) . . ?
C00M C011 C00J 102.2(2) . . ?
C00M C011 C00K 117.3(2) . . ?
C00W C012 N00F 118.0(2) . . ?
C023 C012 N00F 122.1(3) . . ?
C023 C012 C00W 119.8(3) . . ?
C00L C013 C00V 111.8(2) . . ?
C00L C013 C00Y 112.2(2) . . ?
C00L C013 H013 109.0 . . ?
C00V C013 H013 109.0 . . ?
C00Y C013 C00V 105.60(19) . . ?
C00Y C013 H013 109.0 . . ?
N00E C014 C00N 103.35(19) . . ?
N00E C014 C00X 110.4(2) . . ?
N00E C014 H014 109.3 . . ?
C00N C014 H014 109.3 . . ?
C00X C014 C00N 114.8(2) . . ?
C00X C014 H014 109.3 . . ?
N00F C015 H015 126.1 . . ?
C028 C015 N00F 107.8(3) . . ?
C028 C015 H015 126.1 . . ?
C00U C016 H016 121.4 . . ?
C00U C016 C024 117.2(3) . . ?
C024 C016 H016 121.4 . . ?
C01E C017 C01J 120.8(2) . . ?
C01E C017 C01K 118.9(3) . . ?
C01K C017 C01J 120.2(2) . . ?
C010 C018 O00A 120.9(2) . . ?
C01D C018 O00A 118.4(3) . . ?
C01D C018 C010 120.3(3) . . ?
C00Q C019 N00G 109.8(2) . . ?
C01Z C019 N00G 128.5(3) . . ?
C01Z C019 C00Q 121.7(3) . . ?
C00S C01A C00Y 121.8(2) . . ?
C00S C01A C01L 115.9(2) . . ?
C01L C01A C00Y 122.4(2) . . ?
N00G C01B H01A 108.8 . . ?
N00G C01B H01B 108.8 . . ?
N00G C01B C01M 113.9(2) . . ?
H01A C01B H01B 107.7 . . ?
C01M C01B H01A 108.8 . . ?
C01M C01B H01B 108.8 . . ?
C00Z C01C H01C 126.0 . . ?
C01G C01C C00Z 108.0(2) . . ?
C01G C01C H01C 126.0 . . ?
C018 C01D H01D 120.2 . . ?
C018 C01D C027 119.6(3) . . ?
C027 C01D H01D 120.2 . . ?
C017 C01E H01E 119.7 . . ?
C01V C01E C017 120.6(3) . . ?
C01V C01E H01E 119.7 . . ?
N00F C01F C00V 118.4(2) . . ?
C02B C01F N00F 107.5(2) . . ?
C02B C01F C00V 134.1(3) . . ?
N00H C01G H01G 126.1 . . ?
C01C C01G N00H 107.8(2) . . ?
C01C C01G H01G 126.1 . . ?
C01O C01H C00K 121.4(3) . . ?
C026 C01H C00K 122.1(2) . . ?
C026 C01H C01O 116.4(2) . . ?
C00W C01I H01I 120.7 . . ?
C00W C01I C01Q 118.5(3) . . ?
C01Q C01I H01I 120.7 . . ?
N00D C01J C017 113.1(2) . . ?
N00D C01J H01F 109.0 . . ?
N00D C01J H01H 109.0 . . ?
C017 C01J H01F 109.0 . . ?
C017 C01J H01H 109.0 . . ?
H01F C01J H01H 107.8 . . ?
C017 C01K H01K 120.0 . . ?
C02A C01K C017 120.1(3) . . ?
C02A C01K H01K 120.0 . . ?
C01A C01L Cl01 120.8(2) . . ?
C022 C01L Cl01 116.9(2) . . ?
C022 C01L C01A 122.3(3) . . ?
C021 C01M C01B 119.7(3) . . ?
C02F C01M C01B 121.9(3) . . ?
C02F C01M C021 118.4(3) . . ?
C01X C01N H01N 119.9 . . ?
C01X C01N C029 120.2(3) . . ?
C029 C01N H01N 119.9 . . ?
C01H C01O Cl02 120.6(2) . . ?
C01X C01O Cl02 117.6(3) . . ?
C01X C01O C01H 121.8(3) . . ?
C00T C01P H01P 120.1 . . ?
C01S C01P C00T 119.8(3) . . ?
C01S C01P H01P 120.1 . . ?
C01I C01Q H01Q 119.5 . . ?
C01R C01Q C01I 121.0(3) . . ?
C01R C01Q H01Q 119.5 . . ?
C01Q C01R H01R 119.9 . . ?
C01Q C01R C023 120.2(3) . . ?
C023 C01R H01R 119.9 . . ?
C01P C01S H01S 119.2 . . ?
C01Z C01S C01P 121.7(3) . . ?
C01Z C01S H01S 119.2 . . ?
C00M C01T H01T 120.8 . . ?
C00M C01T C01W 118.4(3) . . ?
C01W C01T H01T 120.8 . . ?
C00S C01U H01U 120.2 . . ?
C025 C01U C00S 119.5(3) . . ?
C025 C01U H01U 120.2 . . ?
C01E C01V H01V 119.8 . . ?
C01E C01V C020 120.3(3) . . ?
C020 C01V H01V 119.8 . . ?
C01T C01W H01W 119.8 . . ?
C024 C01W C01T 120.5(3) . . ?
C024 C01W H01W 119.8 . . ?
C01N C01X C01O 120.0(3) . . ?
C01N C01X H01X 120.0 . . ?
C01O C01X H01X 120.0 . . ?
C010 C01Y H01Y 120.3 . . ?
C010 C01Y C02C 119.4(3) . . ?
C02C C01Y H01Y 120.3 . . ?
C019 C01Z C01S 117.5(3) . . ?
C019 C01Z H01Z 121.3 . . ?
C01S C01Z H01Z 121.3 . . ?
C01V C020 H020 120.3 . . ?
C02A C020 C01V 119.3(3) . . ?
C02A C020 H020 120.3 . . ?
C01M C021 H021 119.7 . . ?
C02E C021 C01M 120.6(3) . . ?
C02E C021 H021 119.7 . . ?
C01L C022 H022 120.1 . . ?
C025 C022 C01L 119.7(3) . . ?
C025 C022 H022 120.1 . . ?
C012 C023 C01R 119.3(3) . . ?
C012 C023 H023 120.3 . . ?
C01R C023 H023 120.3 . . ?
C016 C024 H024 119.2 . . ?
C01W C024 C016 121.6(3) . . ?
C01W C024 H024 119.2 . . ?
C01U C025 H025 120.1 . . ?
C022 C025 C01U 119.8(3) . . ?
C022 C025 H025 120.1 . . ?
C01H C026 H026 118.9 . . ?
C029 C026 C01H 122.3(3) . . ?
C029 C026 H026 118.9 . . ?
C01D C027 H027 119.9 . . ?
C02C C027 C01D 120.3(3) . . ?
C02C C027 H027 119.9 . . ?
C015 C028 H028 126.0 . . ?
C015 C028 C02B 108.0(2) . . ?
C02B C028 H028 126.0 . . ?
C01N C029 C026 119.3(3) . . ?
C01N C029 H029 120.4 . . ?
C026 C029 H029 120.4 . . ?
C01K C02A H02A 119.6 . . ?
C020 C02A C01K 120.8(3) . . ?
C020 C02A H02A 119.6 . . ?
C01F C02B C028 107.2(3) . . ?
C01F C02B H02B 126.4 . . ?
C028 C02B H02B 126.4 . . ?
C01Y C02C H02C 119.9 . . ?
C027 C02C C01Y 120.3(3) . . ?
C027 C02C H02C 119.9 . . ?
C02E C02D H02D 120.4 . . ?
C02E C02D C02H 119.1(3) . . ?
C02H C02D H02D 120.4 . . ?
C021 C02E H02E 119.7 . . ?
C02D C02E C021 120.6(3) . . ?
C02D C02E H02E 119.7 . . ?
C01M C02F H02F 119.6 . . ?
C01M C02F C02H 120.8(3) . . ?
C02H C02F H02F 119.6 . . ?
Cl03 C02G H02G 109.3 . . ?
Cl03 C02G H02I 109.3 . . ?
Cl04 C02G Cl03 111.6(2) . . ?
Cl04 C02G H02G 109.3 . . ?
Cl04 C02G H02I 109.3 . . ?
H02G C02G H02I 108.0 . . ?
C02D C02H C02F 120.5(4) . . ?
C02D C02H H02H 119.8 . . ?
C02F C02H H02H 119.8 . . ?
Cl05 C02I Cl06 110.9(2) . . ?
Cl05 C02I H02J 109.5 . . ?
Cl05 C02I H02K 109.5 . . ?
Cl06 C02I H02J 109.5 . . ?
Cl06 C02I H02K 109.5 . . ?
H02J C02I H02K 108.1 . . ?

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
Cl01 C01L C022 C025 -179.7(2) . . . . ?
Cl02 C01O C01X C01N 178.6(2) . . . . ?
O007 C00L C013 C00V -77.9(3) . . . . ?
O007 C00L C013 C00Y 163.6(2) . . . . ?
O007 C00W C012 N00F -9.5(4) . . . . ?
O007 C00W C012 C023 173.3(2) . . . . ?
O007 C00W C01I C01Q -174.8(2) . . . . ?
O008 C00J C011 N00E 52.6(3) . . . . ?
O008 C00J C011 C00K -59.5(3) . . . . ?
O008 C00J C011 C00M 175.1(2) . . . . ?
O009 C00L C013 C00V 103.7(3) . . . . ?
O009 C00L C013 C00Y -14.7(4) . . . . ?
O00A C018 C01D C027 -170.5(2) . . . . ?
N00D C00J C011 N00E -128.1(2) . . . . ?
N00D C00J C011 C00K 119.8(2) . . . . ?
N00D C00J C011 C00M -5.6(2) . . . . ?
N00D C00U C016 C024 -178.2(3) . . . . ?
N00F C012 C023 C01R -175.7(3) . . . . ?
N00F C015 C028 C02B 1.7(3) . . . . ?
N00F C01F C02B C028 -0.4(3) . . . . ?
N00G C019 C01Z C01S -178.2(3) . . . . ?
N00G C01B C01M C021 141.2(3) . . . . ?
N00G C01B C01M C02F -41.4(4) . . . . ?
N00H C00X C00Z C01C 0.1(3) . . . . ?
N00H C00X C014 N00E -168.5(2) . . . . ?
N00H C00X C014 C00N 75.2(3) . . . . ?
N00H C010 C018 O00A -12.4(4) . . . . ?
N00H C010 C018 C01D 175.3(2) . . . . ?
N00H C010 C01Y C02C -176.6(3) . . . . ?
N00I C00O C00P O00B 51.9(3) . . . . ?
N00I C00O C00P N00G -128.3(2) . . . . ?
N00I C00O C00Q C00T -50.6(4) . . . . ?
N00I C00O C00Q C019 129.1(2) . . . . ?
N00I C00O C00Y C013 -40.9(2) . . . . ?
N00I C00O C00Y C01A -166.4(2) . . . . ?
N00I C00V C013 C00L -119.0(2) . . . . ?
N00I C00V C013 C00Y 3.4(2) . . . . ?
N00I C00V C01F N00F -166.5(2) . . . . ?
N00I C00V C01F C02B 14.2(4) . . . . ?
C00J N00D C00U C00M -1.8(3) . . . . ?
C00J N00D C00U C016 176.7(3) . . . . ?
C00J N00D C01J C017 118.8(3) . . . . ?
C00K C00N C00R O00A 167.7(2) . . . . ?
C00K C00N C00R O00C -7.3(4) . . . . ?
C00K C00N C014 N00E -5.6(2) . . . . ?
C00K C00N C014 C00X 114.7(2) . . . . ?
C00K C01H C01O Cl02 3.8(4) . . . . ?
C00K C01H C01O C01X -176.7(2) . . . . ?
C00K C01H C026 C029 177.2(3) . . . . ?
C00L O007 C00W C012 77.7(3) . . . . ?
C00L O007 C00W C01I -107.0(3) . . . . ?
C00M C00U C016 C024 0.2(4) . . . . ?
C00M C01T C01W C024 -0.6(4) . . . . ?
C00N C00K C011 N00E -44.3(2) . . . . ?
C00N C00K C011 C00J 77.6(2) . . . . ?
C00N C00K C011 C00M -166.1(2) . . . . ?
C00N C00K C01H C01O 144.7(2) . . . . ?
C00N C00K C01H C026 -32.6(3) . . . . ?
C00O N00I C00V C013 -31.2(3) . . . . ?
C00O N00I C00V C01F -154.4(2) . . . . ?
C00O C00Q C00T C01P -177.9(3) . . . . ?
C00O C00Q C019 N00G -3.4(3) . . . . ?
C00O C00Q C019 C01Z 177.8(2) . . . . ?
C00O C00Y C013 C00L 145.0(2) . . . . ?
C00O C00Y C013 C00V 22.9(2) . . . . ?
C00O C00Y C01A C00S 85.4(3) . . . . ?
C00O C00Y C01A C01L -93.8(3) . . . . ?
C00P N00G C019 C00Q 0.2(3) . . . . ?
C00P N00G C019 C01Z 178.9(3) . . . . ?
C00P N00G C01B C01M 111.2(3) . . . . ?
C00P C00O C00Q C00T -174.9(3) . . . . ?
C00P C00O C00Q C019 4.7(3) . . . . ?
C00P C00O C00Y C013 80.7(2) . . . . ?
C00P C00O C00Y C01A -44.8(3) . . . . ?
C00Q C00O C00P O00B 175.6(2) . . . . ?
C00Q C00O C00P N00G -4.6(3) . . . . ?
C00Q C00O C00Y C013 -164.2(2) . . . . ?
C00Q C00O C00Y C01A 70.3(3) . . . . ?
C00Q C00T C01P C01S -0.5(4) . . . . ?
C00Q C019 C01Z C01S 0.3(4) . . . . ?
C00R O00A C018 C010 72.5(3) . . . . ?
C00R O00A C018 C01D -115.1(3) . . . . ?
C00R C00N C014 N00E -127.4(2) . . . . ?
C00R C00N C014 C00X -7.1(3) . . . . ?
C00S C01A C01L Cl01 -179.81(19) . . . . ?
C00S C01A C01L C022 0.1(4) . . . . ?
C00S C01U C025 C022 0.6(4) . . . . ?
C00T C00Q C019 N00G 176.3(2) . . . . ?
C00T C00Q C019 C01Z -2.5(4) . . . . ?
C00T C01P C01S C01Z -1.7(4) . . . . ?
C00U N00D C00J O008 -175.9(2) . . . . ?
C00U N00D C00J C011 4.7(3) . . . . ?
C00U N00D C01J C017 -73.8(3) . . . . ?
C00U C00M C011 N00E 129.0(2) . . . . ?
C00U C00M C011 C00J 4.5(3) . . . . ?
C00U C00M C011 C00K -116.2(2) . . . . ?
C00U C00M C01T C01W 2.1(4) . . . . ?
C00U C016 C024 C01W 1.3(5) . . . . ?
C00V N00I C00O C00P -72.4(3) . . . . ?
C00V N00I C00O C00Q 170.5(2) . . . . ?
C00V N00I C00O C00Y 45.9(2) . . . . ?
C00V C01F C02B C028 179.0(3) . . . . ?
C00W O007 C00L O009 -174.5(2) . . . . ?
C00W O007 C00L C013 7.0(3) . . . . ?
C00W C012 C023 C01R 1.4(4) . . . . ?
C00W C01I C01Q C01R 1.5(4) . . . . ?
C00X N00H C010 C018 -64.6(3) . . . . ?
C00X N00H C010 C01Y 113.2(3) . . . . ?
C00X N00H C01G C01C 0.1(3) . . . . ?
C00X C00Z C01C C01G -0.1(3) . . . . ?
C00Y C00O C00P O00B -60.7(3) . . . . ?
C00Y C00O C00P N00G 119.0(2) . . . . ?
C00Y C00O C00Q C00T 65.3(4) . . . . ?
C00Y C00O C00Q C019 -115.1(2) . . . . ?
C00Y C01A C01L Cl01 -0.5(3) . . . . ?
C00Y C01A C01L C022 179.4(2) . . . . ?
C00Z C00X C014 N00E 9.2(4) . . . . ?
C00Z C00X C014 C00N -107.1(3) . . . . ?
C00Z C01C C01G N00H 0.0(3) . . . . ?
C010 N00H C00X C00Z -179.3(2) . . . . ?
C010 N00H C00X C014 -1.0(4) . . . . ?
C010 N00H C01G C01C 179.2(3) . . . . ?
C010 C018 C01D C027 2.0(4) . . . . ?
C010 C01Y C02C C027 0.7(4) . . . . ?
C011 N00E C014 C00N -24.2(2) . . . . ?
C011 N00E C014 C00X -147.5(2) . . . . ?
C011 C00K C00N C00R 155.4(2) . . . . ?
C011 C00K C00N C014 30.7(2) . . . . ?
C011 C00K C01H C01O -95.7(3) . . . . ?
C011 C00K C01H C026 86.9(3) . . . . ?
C011 C00M C00U N00D -2.0(3) . . . . ?
C011 C00M C00U C016 179.3(2) . . . . ?
C011 C00M C01T C01W -179.5(3) . . . . ?
C012 N00F C015 C028 -168.8(3) . . . . ?
C012 N00F C01F C00V -10.7(4) . . . . ?
C012 N00F C01F C02B 168.8(2) . . . . ?
C012 C00W C01I C01Q 0.5(4) . . . . ?
C013 C00V C01F N00F 76.8(3) . . . . ?
C013 C00V C01F C02B -102.5(3) . . . . ?
C013 C00Y C01A C00S -33.5(3) . . . . ?
C013 C00Y C01A C01L 147.3(2) . . . . ?
C014 N00E C011 C00J -74.6(3) . . . . ?
C014 N00E C011 C00K 43.5(2) . . . . ?
C014 N00E C011 C00M 168.6(2) . . . . ?
C014 C00N C00R O00A -73.6(3) . . . . ?
C014 C00N C00R O00C 111.4(3) . . . . ?
C014 C00X C00Z C01C -177.8(3) . . . . ?
C015 N00F C012 C00W 103.5(3) . . . . ?
C015 N00F C012 C023 -79.4(4) . . . . ?
C015 N00F C01F C00V -178.1(2) . . . . ?
C015 N00F C01F C02B 1.4(3) . . . . ?
C015 C028 C02B C01F -0.8(3) . . . . ?
C017 C01E C01V C020 -1.1(4) . . . . ?
C017 C01K C02A C020 -0.8(5) . . . . ?
C018 O00A C00R O00C -171.0(2) . . . . ?
C018 O00A C00R C00N 13.6(3) . . . . ?
C018 C010 C01Y C02C 1.1(4) . . . . ?
C018 C01D C027 C02C -0.2(4) . . . . ?
C019 N00G C00P O00B -177.3(2) . . . . ?
C019 N00G C00P C00O 2.9(3) . . . . ?
C019 N00G C01B C01M -79.1(3) . . . . ?
C019 C00Q C00T C01P 2.5(4) . . . . ?
C01A C00S C01U C025 -0.1(4) . . . . ?
C01A C00Y C013 C00L -88.4(3) . . . . ?
C01A C00Y C013 C00V 149.6(2) . . . . ?
C01A C01L C022 C025 0.4(4) . . . . ?
C01B N00G C00P O00B -6.4(4) . . . . ?
C01B N00G C00P C00O 173.8(2) . . . . ?
C01B N00G C019 C00Q -170.6(2) . . . . ?
C01B N00G C019 C01Z 8.1(4) . . . . ?
C01B C01M C021 C02E 176.3(3) . . . . ?
C01B C01M C02F C02H -176.9(4) . . . . ?
C01D C027 C02C C01Y -1.1(5) . . . . ?
C01E C017 C01J N00D -53.4(3) . . . . ?
C01E C017 C01K C02A 0.5(4) . . . . ?
C01E C01V C020 C02A 0.8(5) . . . . ?
C01F N00F C012 C00W -61.7(3) . . . . ?
C01F N00F C012 C023 115.5(3) . . . . ?
C01F N00F C015 C028 -1.9(3) . . . . ?
C01F C00V C013 C00L 2.5(3) . . . . ?
C01F C00V C013 C00Y 124.8(2) . . . . ?
C01G N00H C00X C00Z -0.1(3) . . . . ?
C01G N00H C00X C014 178.2(2) . . . . ?
C01G N00H C010 C018 116.4(3) . . . . ?
C01G N00H C010 C01Y -65.9(4) . . . . ?
C01H C00K C00N C00R -76.3(3) . . . . ?
C01H C00K C00N C014 159.0(2) . . . . ?
C01H C00K C011 N00E -170.6(2) . . . . ?
C01H C00K C011 C00J -48.7(3) . . . . ?
C01H C00K C011 C00M 67.6(3) . . . . ?
C01H C01O C01X C01N -1.0(4) . . . . ?
C01H C026 C029 C01N -0.2(5) . . . . ?
C01I C00W C012 N00F 175.3(2) . . . . ?
C01I C00W C012 C023 -1.9(4) . . . . ?
C01I C01Q C01R C023 -2.0(5) . . . . ?
C01J N00D C00J O008 -7.0(4) . . . . ?
C01J N00D C00J C011 173.7(2) . . . . ?
C01J N00D C00U C00M -170.6(2) . . . . ?
C01J N00D C00U C016 7.9(4) . . . . ?
C01J C017 C01E C01V -177.1(3) . . . . ?
C01J C017 C01K C02A 178.0(3) . . . . ?
C01K C017 C01E C01V 0.4(4) . . . . ?
C01K C017 C01J N00D 129.1(3) . . . . ?
C01L C022 C025 C01U -0.7(4) . . . . ?
C01M C021 C02E C02D 0.9(5) . . . . ?
C01M C02F C02H C02D 0.5(7) . . . . ?
C01O C01H C026 C029 -0.3(4) . . . . ?
C01P C01S C01Z C019 1.7(4) . . . . ?
C01Q C01R C023 C012 0.5(4) . . . . ?
C01T C00M C00U N00D 176.7(2) . . . . ?
C01T C00M C00U C016 -2.0(4) . . . . ?
C01T C00M C011 N00E -49.6(4) . . . . ?
C01T C00M C011 C00J -174.1(3) . . . . ?
C01T C00M C011 C00K 65.3(4) . . . . ?
C01T C01W C024 C016 -1.1(5) . . . . ?
C01U C00S C01A C00Y -179.5(2) . . . . ?
C01U C00S C01A C01L -0.2(4) . . . . ?
C01V C020 C02A C01K 0.2(5) . . . . ?
C01X C01N C029 C026 0.1(5) . . . . ?
C01Y C010 C018 O00A 169.9(2) . . . . ?
C01Y C010 C018 C01D -2.4(4) . . . . ?
C021 C01M C02F C02H 0.4(6) . . . . ?
C026 C01H C01O Cl02 -178.7(2) . . . . ?
C026 C01H C01O C01X 0.9(4) . . . . ?
C029 C01N C01X C01O 0.4(5) . . . . ?
C02E C02D C02H C02F -0.8(6) . . . . ?
C02F C01M C021 C02E -1.1(5) . . . . ?
C02H C02D C02E C021 0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
