# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1n0vfy
_database_code_depnum_ccdc_archive 'CCDC 1520160'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H32 F2 O2'
_chemical_formula_sum            'C33 H32 F2 O2'
_chemical_formula_weight         498.58

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.4194(6)
_cell_length_b                   6.3668(2)
_cell_length_c                   42.5242(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5257.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(1)
_cell_measurement_reflns_used    1876
_cell_measurement_theta_min      4
_cell_measurement_theta_max      60

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.890

_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      110
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            28984
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         4.159
_diffrn_reflns_theta_max         67.686
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8453
_reflns_number_gt                4677
_reflns_threshold_expression     'I > 2σ(I)'


_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.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8453
_refine_ls_number_parameters     639
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.873
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
F1A F 0.5936(3) -0.1017(10) 0.78358(13) 0.1101(18) Uani 1 1 d D . . . .
F2A F 0.4134(4) 0.2496(8) 0.98440(12) 0.099(3) Uani 1 1 d D . . . .
O1A O 0.3618(3) 0.5521(8) 0.79381(10) 0.0684(13) Uani 1 1 d D . . . .
O2A O 0.3241(3) 0.7489(7) 0.86170(16) 0.0614(18) Uani 1 1 d D . . . .
C1A C 0.3360(3) 0.3952(11) 0.84283(13) 0.0482(15) Uani 1 1 d D . . . .
H1A H 0.3143(17) 0.266(10) 0.8499(6) 0.058 Uiso 1 1 calc R U . . .
C2A C 0.3298(3) 0.4141(11) 0.80694(13) 0.0504(16) Uani 1 1 d D . . . .
C3A C 0.2841(3) 0.2655(10) 0.78943(13) 0.0468(17) Uani 1 1 d D . . . .
C4A C 0.2622(4) 0.0739(12) 0.80024(15) 0.0647(19) Uani 1 1 d D . . . .
H4A H 0.2746 0.0319 0.8204 0.078 Uiso 1 1 calc R U . . .
C5A C 0.2225(4) -0.0577(13) 0.78229(15) 0.071(2) Uani 1 1 d D . . . .
H5A H 0.2105 -0.1901 0.7897 0.085 Uiso 1 1 calc R U . . .
C6A C 0.2007(4) 0.0089(15) 0.75306(17) 0.082(2) Uani 1 1 d D . . . .
H6A H 0.1731 -0.0773 0.7407 0.098 Uiso 1 1 calc R U . . .
C7A C 0.2198(5) 0.2000(19) 0.74259(18) 0.092(3) Uani 1 1 d D . . . .
H7A H 0.2032 0.2459 0.7233 0.111 Uiso 1 1 calc R U . . .
C8A C 0.2624(4) 0.3283(14) 0.75920(14) 0.072(2) Uani 1 1 d D . . . .
H8A H 0.2769 0.4555 0.7508 0.086 Uiso 1 1 calc R U . . .
C9A C 0.4114(3) 0.4024(12) 0.85416(12) 0.0524(16) Uani 1 1 d D . . . .
H9A H 0.4282(13) 0.551(11) 0.8511(3) 0.063 Uiso 1 1 calc R U . . .
C10A C 0.4595(3) 0.2586(11) 0.83522(13) 0.050(2) Uani 1 1 d D . . . .
C11A C 0.4434(3) 0.0596(11) 0.82645(13) 0.0551(17) Uani 1 1 d D . . . .
H11A H 0.4008 0.0052 0.8321 0.066 Uiso 1 1 calc R U . . .
C12A C 0.4885(4) -0.0664(12) 0.80920(15) 0.067(2) Uani 1 1 d D . . . .
H12A H 0.4772 -0.2032 0.8035 0.081 Uiso 1 1 calc R U . . .
C13A C 0.5497(4) 0.0211(15) 0.80116(18) 0.077(2) Uani 1 1 d D . . . .
C14A C 0.5696(4) 0.2199(15) 0.80897(18) 0.072(3) Uani 1 1 d D . . . .
H14A H 0.6122 0.2737 0.8031 0.087 Uiso 1 1 calc R U . . .
C15A C 0.5233(3) 0.3361(13) 0.82601(15) 0.0629(18) Uani 1 1 d D . . . .
H15A H 0.5351 0.4726 0.8316 0.075 Uiso 1 1 calc R U . . .
C16A C 0.4139(3) 0.3563(12) 0.88966(13) 0.0565(19) Uani 1 1 d D . . . .
C17A C 0.3947(4) 0.1643(12) 0.90127(14) 0.0588(19) Uani 1 1 d D . . . .
H17A H 0.3823 0.0576 0.8874 0.071 Uiso 1 1 calc R U . . .
C18A C 0.3936(4) 0.1270(13) 0.93366(16) 0.069(2) Uani 1 1 d D . . . .
H18A H 0.3794 -0.0022 0.9416 0.083 Uiso 1 1 calc R U . . .
C19A C 0.4131(4) 0.2796(14) 0.95282(13) 0.064(2) Uani 1 1 d D . . . .
C20A C 0.4349(4) 0.4731(14) 0.94234(16) 0.076(2) Uani 1 1 d D . . . .
H20A H 0.4497 0.5754 0.9564 0.091 Uiso 1 1 calc R U . . .
C21A C 0.4341(3) 0.5113(12) 0.91034(14) 0.0636(19) Uani 1 1 d D . . . .
H21A H 0.4473 0.6422 0.9027 0.076 Uiso 1 1 calc R U . . .
C22A C 0.2952(3) 0.5867(11) 0.85523(13) 0.0502(16) Uani 1 1 d D . . . .
C23A C 0.2177(3) 0.5688(12) 0.85707(13) 0.0568(17) Uani 1 1 d D . . . .
H23A H 0.2029 0.4538 0.8437 0.068 Uiso 1 1 calc R U . . .
H23B H 0.1974 0.6968 0.8488 0.068 Uiso 1 1 calc R U . . .
C24A C 0.1899(3) 0.5313(10) 0.89075(13) 0.0503(16) Uani 1 1 d D . . . .
C25A C 0.2114(5) 0.7105(13) 0.91337(17) 0.068(2) Uani 1 1 d D . . . .
H25A H 0.2612 0.7170 0.9149 0.082 Uiso 1 1 calc R U . . .
H25B H 0.1949 0.8442 0.9054 0.082 Uiso 1 1 calc R U . . .
C26A C 0.1803(5) 0.6673(15) 0.94584(18) 0.085(3) Uani 1 1 d D . . . .
H26A H 0.1931(16) 0.772(12) 0.9593(16) 0.102 Uiso 1 1 calc R U . . .
C27A C 0.2070(5) 0.4611(14) 0.95810(17) 0.083(3) Uani 1 1 d D . . . .
H27A H 0.1897 0.4377 0.9792 0.099 Uiso 1 1 calc R U . . .
H27B H 0.2569 0.4652 0.9591 0.099 Uiso 1 1 calc R U . . .
C28A C 0.1844(5) 0.2821(14) 0.93685(19) 0.073(3) Uani 1 1 d D . . . .
H28A H 0.2014 0.1483 0.9452 0.087 Uiso 1 1 calc R U . . .
C29A C 0.2154(4) 0.3223(13) 0.90398(16) 0.070(2) Uani 1 1 d D . . . .
H29A H 0.2652 0.3246 0.9054 0.084 Uiso 1 1 calc R U . . .
H29B H 0.2023 0.2093 0.8899 0.084 Uiso 1 1 calc R U . . .
C30A C 0.1112(3) 0.5297(18) 0.88936(16) 0.090(3) Uani 1 1 d D . . . .
H30A H 0.0946 0.6644 0.8819 0.108 Uiso 1 1 calc R U . . .
H30B H 0.0958 0.4221 0.8748 0.108 Uiso 1 1 calc R U . . .
C31A C 0.1023(5) 0.6611(17) 0.9438(2) 0.103(3) Uani 1 1 d D . . . .
H31A H 0.0828 0.6377 0.9645 0.124 Uiso 1 1 calc R U . . .
H31B H 0.0851 0.7939 0.9359 0.124 Uiso 1 1 calc R U . . .
C32A C 0.1080(5) 0.2771(16) 0.9347(3) 0.094(4) Uani 1 1 d D . . . .
H32A H 0.0885 0.2515 0.9554 0.113 Uiso 1 1 calc R U . . .
H32B H 0.0937 0.1642 0.9209 0.113 Uiso 1 1 calc R U . . .
C33A C 0.0821(4) 0.4859(19) 0.92205(18) 0.098(4) Uani 1 1 d D . . . .
H33A H 0.038(6) 0.481(2) 0.9209(2) 0.118 Uiso 1 1 calc R U . . .
F1 F 0.1598(3) 1.1061(10) 0.19368(13) 0.1113(19) Uani 1 1 d D . . . .
F2 F 0.3422(4) 0.7512(9) -0.00458(14) 0.104(3) Uani 1 1 d D . . . .
O1 O 0.3909(3) 0.4401(9) 0.18597(11) 0.0718(14) Uani 1 1 d D . . . .
O2 O 0.4312(3) 0.2482(8) 0.11872(16) 0.0659(19) Uani 1 1 d D . . . .
C1 C 0.4200(3) 0.5996(11) 0.13782(12) 0.0486(15) Uani 1 1 d D . . . .
H1 H 0.4430(17) 0.735(10) 0.1311(5) 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4242(3) 0.5766(11) 0.17369(14) 0.0560(17) Uani 1 1 d D . . . .
C3 C 0.4723(2) 0.7111(8) 0.19224(10) 0.0568(19) Uani 1 1 d DG . . . .
C4 C 0.4933(3) 0.9082(8) 0.18196(9) 0.065(2) Uani 1 1 d DG . . . .
H4 H 0.4776 0.9601 0.1628 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5377(3) 1.0276(7) 0.20030(13) 0.082(2) Uani 1 1 d DG . . . .
H5 H 0.5518 1.1595 0.1934 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5612(3) 0.9500(10) 0.22891(12) 0.098(3) Uani 1 1 d DG . . . .
H6 H 0.5909 1.0299 0.2412 0.118 Uiso 1 1 calc R U . . .
C7 C 0.5402(3) 0.7529(10) 0.23918(9) 0.080(3) Uani 1 1 d DG . . . .
H7 H 0.5559 0.7009 0.2583 0.096 Uiso 1 1 calc R U . . .
C8 C 0.4957(3) 0.6334(8) 0.22085(10) 0.078(2) Uani 1 1 d DG . . . .
H8 H 0.4817 0.5015 0.2277 0.094 Uiso 1 1 calc R U . . .
C9 C 0.3445(3) 0.5955(11) 0.12580(13) 0.0526(16) Uani 1 1 d D . . . .
H9 H 0.3268(13) 0.442(11) 0.1287(2) 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2960(2) 0.7383(7) 0.14454(10) 0.049(2) Uani 1 1 d DG . . . .
C11 C 0.31462(19) 0.9403(7) 0.15353(11) 0.066(2) Uani 1 1 d DG . . . .
H11 H 0.3579 0.9924 0.1483 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2687(3) 1.0644(7) 0.17034(11) 0.069(2) Uani 1 1 d DG . . . .
H12 H 0.2812 1.1996 0.1763 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2040(2) 0.9865(9) 0.17816(12) 0.072(2) Uani 1 1 d DG . . . .
C14 C 0.18536(18) 0.7845(9) 0.16918(12) 0.072(3) Uani 1 1 d DG . . . .
H14 H 0.1421 0.7323 0.1744 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2313(2) 0.6603(7) 0.15237(11) 0.0643(19) Uani 1 1 d DG . . . .
H15 H 0.2188 0.5252 0.1464 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3424(3) 0.6417(7) 0.09047(7) 0.0514(18) Uani 1 1 d DG . . . .
C17 C 0.3624(2) 0.8367(7) 0.07895(9) 0.061(2) Uani 1 1 d DG . . . .
H17 H 0.3758 0.9422 0.0928 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3623(3) 0.8741(7) 0.04675(9) 0.066(2) Uani 1 1 d DG . . . .
H18 H 0.3757 1.0046 0.0390 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3423(3) 0.7165(9) 0.02606(7) 0.076(3) Uani 1 1 d DG . . . .
C20 C 0.3223(3) 0.5215(8) 0.03758(9) 0.080(2) Uani 1 1 d DG . . . .
H20 H 0.3089 0.4161 0.0237 0.095 Uiso 1 1 calc R U . . .
C21 C 0.3223(2) 0.4841(6) 0.06978(9) 0.065(2) Uani 1 1 d DG . . . .
H21 H 0.3090 0.3536 0.0775 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4609(3) 0.4097(12) 0.12505(13) 0.0527(16) Uani 1 1 d D . . . .
C23 C 0.5383(3) 0.4268(13) 0.12288(13) 0.0603(18) Uani 1 1 d D . . . .
H23C H 0.5585 0.2984 0.1310 0.072 Uiso 1 1 calc R U . . .
H23D H 0.5535 0.5413 0.1362 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5659(3) 0.4643(10) 0.08936(13) 0.0501(16) Uani 1 1 d D . . . .
C25 C 0.5419(5) 0.2891(14) 0.06645(18) 0.074(3) Uani 1 1 d D . . . .
H25C H 0.5571 0.1531 0.0740 0.089 Uiso 1 1 calc R U . . .
H25D H 0.4920 0.2876 0.0652 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5727(5) 0.3325(15) 0.03373(17) 0.078(2) Uani 1 1 d D . . . .
H26 H 0.5575(16) 0.227(11) 0.0195(15) 0.094 Uiso 1 1 calc R U . . .
C27 C 0.5490(4) 0.5425(14) 0.02205(17) 0.080(3) Uani 1 1 d D . . . .
H27C H 0.4992 0.5442 0.0206 0.096 Uiso 1 1 calc R U . . .
H27D H 0.5677 0.5682 0.0012 0.096 Uiso 1 1 calc R U . . .
C28 C 0.5726(5) 0.7114(15) 0.0442(2) 0.087(3) Uani 1 1 d D . . . .
H28 H 0.5570 0.8482 0.0364 0.104 Uiso 1 1 calc R U . . .
C29 C 0.5423(4) 0.6728(13) 0.07663(18) 0.073(2) Uani 1 1 d D . . . .
H29C H 0.5565 0.7841 0.0908 0.088 Uiso 1 1 calc R U . . .
H29D H 0.4924 0.6746 0.0754 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6439(4) 0.4592(16) 0.09064(16) 0.084(3) Uani 1 1 d D . . . .
H30C H 0.6590 0.3245 0.0988 0.100 Uiso 1 1 calc R U . . .
H30D H 0.6602 0.5678 0.1048 0.100 Uiso 1 1 calc R U . . .
C31 C 0.6494(5) 0.3267(17) 0.0355(2) 0.094(3) Uani 1 1 d D . . . .
H31C H 0.6688 0.3507 0.0148 0.113 Uiso 1 1 calc R U . . .
H31D H 0.6644 0.1895 0.0427 0.113 Uiso 1 1 calc R U . . .
C32 C 0.6503(5) 0.7101(18) 0.0461(3) 0.102(4) Uani 1 1 d D . . . .
H32C H 0.6659 0.8194 0.0603 0.122 Uiso 1 1 calc R U . . .
H32D H 0.6697 0.7375 0.0255 0.122 Uiso 1 1 calc R U . . .
C33 C 0.6746(4) 0.4940(17) 0.05802(19) 0.089(3) Uani 1 1 d D . . . .
H33 H 0.734(5) 0.4903(18) 0.0594(2) 0.107 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
F1A C13A 1.377(8) . ?
F2A C19A 1.356(8) . ?
O1A C2A 1.211(7) . ?
O2A C22A 1.207(8) . ?
C1A C2A 1.536(7) . ?
C1A C9A 1.541(8) . ?
C1A C22A 1.548(8) . ?
C1A H1A 0.97(7) . ?
C2A C3A 1.496(8) . ?
C3A C4A 1.372(9) . ?
C3A C8A 1.411(8) . ?
C4A C5A 1.370(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.380(10) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.348(12) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.360(11) . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
C9A C10A 1.536(8) . ?
C9A C16A 1.539(8) . ?
C9A H9A 1.01(8) . ?
C10A C11A 1.357(8) . ?
C10A C15A 1.391(8) . ?
C11A C12A 1.396(8) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.356(10) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.364(10) . ?
C14A C15A 1.371(9) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.370(9) . ?
C16A C21A 1.379(8) . ?
C17A C18A 1.398(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.324(10) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.376(10) . ?
C20A C21A 1.383(9) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C22A C23A 1.512(8) . ?
C23A C24A 1.549(8) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C29A 1.527(9) . ?
C24A C30A 1.529(9) . ?
C24A C25A 1.550(9) . ?
C25A C26A 1.532(10) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27A 1.505(12) . ?
C26A C31A 1.517(11) . ?
C26A H26A 0.91(11) . ?
C27A C28A 1.519(11) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C32A 1.486(11) . ?
C28A C29A 1.543(9) . ?
C28A H28A 0.9800 . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A C33A 1.526(9) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C33A 1.502(12) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C33A 1.520(12) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A H33A 0.87(11) . ?
F1 C13 1.324(5) . ?
F2 C19 1.321(7) . ?
O1 C2 1.203(7) . ?
O2 C22 1.209(8) . ?
C1 C2 1.534(8) . ?
C1 C22 1.545(9) . ?
C1 C9 1.551(8) . ?
C1 H1 1.01(7) . ?
C2 C3 1.492(7) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.532(6) . ?
C9 C10 1.533(7) . ?
C9 H9 1.04(7) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.511(9) . ?
C23 C24 1.541(8) . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C24 C29 1.505(9) . ?
C24 C30 1.517(9) . ?
C24 C25 1.553(9) . ?
C25 C26 1.540(10) . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C26 C31 1.492(11) . ?
C26 C27 1.498(11) . ?
C26 H26 0.95(9) . ?
C27 C28 1.501(12) . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C28 C32 1.511(12) . ?
C28 C29 1.519(10) . ?
C28 H28 0.9800 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 C33 1.526(10) . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C31 C33 1.513(12) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C32 C33 1.541(13) . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C33 H33 1.15(9) . ?

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
C2A C1A C9A 112.5(5) . . ?
C2A C1A C22A 103.7(5) . . ?
C9A C1A C22A 110.9(5) . . ?
C2A C1A H1A 109.9 . . ?
C9A C1A H1A 109.9 . . ?
C22A C1A H1A 109.9 . . ?
O1A C2A C3A 122.2(5) . . ?
O1A C2A C1A 118.3(6) . . ?
C3A C2A C1A 119.4(6) . . ?
C4A C3A C8A 117.6(6) . . ?
C4A C3A C2A 125.5(6) . . ?
C8A C3A C2A 116.9(6) . . ?
C5A C4A C3A 122.2(6) . . ?
C5A C4A H4A 118.9 . . ?
C3A C4A H4A 118.9 . . ?
C4A C5A C6A 119.1(7) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C7A C6A C5A 119.4(7) . . ?
C7A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C6A C7A C8A 122.5(8) . . ?
C6A C7A H7A 118.7 . . ?
C8A C7A H7A 118.7 . . ?
C7A C8A C3A 119.0(7) . . ?
C7A C8A H8A 120.5 . . ?
C3A C8A H8A 120.5 . . ?
C10A C9A C16A 112.4(5) . . ?
C10A C9A C1A 113.3(5) . . ?
C16A C9A C1A 109.4(5) . . ?
C10A C9A H9A 107.1 . . ?
C16A C9A H9A 107.1 . . ?
C1A C9A H9A 107.1 . . ?
C11A C10A C15A 117.3(6) . . ?
C11A C10A C9A 124.1(6) . . ?
C15A C10A C9A 118.6(6) . . ?
C10A C11A C12A 122.5(6) . . ?
C10A C11A H11A 118.8 . . ?
C12A C11A H11A 118.8 . . ?
C13A C12A C11A 116.5(7) . . ?
C13A C12A H12A 121.8 . . ?
C11A C12A H12A 121.8 . . ?
C12A C13A C14A 124.6(6) . . ?
C12A C13A F1A 116.5(8) . . ?
C14A C13A F1A 119.0(7) . . ?
C13A C14A C15A 116.4(7) . . ?
C13A C14A H14A 121.8 . . ?
C15A C14A H14A 121.8 . . ?
C14A C15A C10A 122.8(7) . . ?
C14A C15A H15A 118.6 . . ?
C10A C15A H15A 118.6 . . ?
C17A C16A C21A 119.1(6) . . ?
C17A C16A C9A 121.0(6) . . ?
C21A C16A C9A 119.9(6) . . ?
C16A C17A C18A 120.7(7) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C19A C18A C17A 118.5(7) . . ?
C19A C18A H18A 120.8 . . ?
C17A C18A H18A 120.8 . . ?
C18A C19A F2A 120.5(7) . . ?
C18A C19A C20A 123.1(6) . . ?
F2A C19A C20A 116.4(7) . . ?
C19A C20A C21A 118.2(6) . . ?
C19A C20A H20A 120.9 . . ?
C21A C20A H20A 120.9 . . ?
C16A C21A C20A 120.3(7) . . ?
C16A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
O2A C22A C23A 121.1(6) . . ?
O2A C22A C1A 120.9(6) . . ?
C23A C22A C1A 117.9(6) . . ?
C22A C23A C24A 114.0(5) . . ?
C22A C23A H23A 108.8 . . ?
C24A C23A H23A 108.8 . . ?
C22A C23A H23B 108.8 . . ?
C24A C23A H23B 108.8 . . ?
H23A C23A H23B 107.6 . . ?
C29A C24A C30A 109.4(7) . . ?
C29A C24A C23A 111.2(5) . . ?
C30A C24A C23A 108.3(5) . . ?
C29A C24A C25A 109.0(6) . . ?
C30A C24A C25A 107.4(6) . . ?
C23A C24A C25A 111.5(6) . . ?
C26A C25A C24A 108.7(6) . . ?
C26A C25A H25A 110.0 . . ?
C24A C25A H25A 110.0 . . ?
C26A C25A H25B 110.0 . . ?
C24A C25A H25B 110.0 . . ?
H25A C25A H25B 108.3 . . ?
C27A C26A C31A 109.9(8) . . ?
C27A C26A C25A 109.5(7) . . ?
C31A C26A C25A 110.3(8) . . ?
C27A C26A H26A 109.0 . . ?
C31A C26A H26A 109.0 . . ?
C25A C26A H26A 109.0 . . ?
C26A C27A C28A 110.4(7) . . ?
C26A C27A H27A 109.6 . . ?
C28A C27A H27A 109.6 . . ?
C26A C27A H27B 109.6 . . ?
C28A C27A H27B 109.6 . . ?
H27A C27A H27B 108.1 . . ?
C32A C28A C27A 109.9(7) . . ?
C32A C28A C29A 109.7(7) . . ?
C27A C28A C29A 107.6(7) . . ?
C32A C28A H28A 109.9 . . ?
C27A C28A H28A 109.9 . . ?
C29A C28A H28A 109.9 . . ?
C24A C29A C28A 110.6(6) . . ?
C24A C29A H29A 109.5 . . ?
C28A C29A H29A 109.5 . . ?
C24A C29A H29B 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 108.1 . . ?
C33A C30A C24A 109.6(6) . . ?
C33A C30A H30A 109.7 . . ?
C24A C30A H30A 109.7 . . ?
C33A C30A H30B 109.7 . . ?
C24A C30A H30B 109.7 . . ?
H30A C30A H30B 108.2 . . ?
C33A C31A C26A 108.4(7) . . ?
C33A C31A H31A 110.0 . . ?
C26A C31A H31A 110.0 . . ?
C33A C31A H31B 110.0 . . ?
C26A C31A H31B 110.0 . . ?
H31A C31A H31B 108.4 . . ?
C28A C32A C33A 109.5(7) . . ?
C28A C32A H32A 109.8 . . ?
C33A C32A H32A 109.8 . . ?
C28A C32A H32B 109.8 . . ?
C33A C32A H32B 109.8 . . ?
H32A C32A H32B 108.2 . . ?
C31A C33A C32A 110.1(8) . . ?
C31A C33A C30A 109.2(8) . . ?
C32A C33A C30A 111.1(8) . . ?
C31A C33A H33A 108.8 . . ?
C32A C33A H33A 108.8 . . ?
C30A C33A H33A 108.8 . . ?
C2 C1 C22 104.3(5) . . ?
C2 C1 C9 112.1(5) . . ?
C22 C1 C9 110.9(5) . . ?
C2 C1 H1 109.8 . . ?
C22 C1 H1 109.8 . . ?
C9 C1 H1 109.8 . . ?
O1 C2 C3 121.4(5) . . ?
O1 C2 C1 118.1(6) . . ?
C3 C2 C1 120.3(6) . . ?
C4 C3 C8 120.0 . . ?
C4 C3 C2 122.4(4) . . ?
C8 C3 C2 117.6(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C16 C9 C10 112.3(5) . . ?
C16 C9 C1 110.2(5) . . ?
C10 C9 C1 113.6(5) . . ?
C16 C9 H9 106.8 . . ?
C10 C9 H9 106.8 . . ?
C1 C9 H9 106.8 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 122.1(4) . . ?
C15 C10 C9 117.9(4) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
F1 C13 C14 120.0(5) . . ?
F1 C13 C12 120.0(5) . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C9 120.6(4) . . ?
C21 C16 C9 119.3(4) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
F2 C19 C20 119.7(4) . . ?
F2 C19 C18 120.3(4) . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O2 C22 C23 121.4(6) . . ?
O2 C22 C1 119.9(6) . . ?
C23 C22 C1 118.5(6) . . ?
C22 C23 C24 114.4(5) . . ?
C22 C23 H23C 108.7 . . ?
C24 C23 H23C 108.7 . . ?
C22 C23 H23D 108.7 . . ?
C24 C23 H23D 108.7 . . ?
H23C C23 H23D 107.6 . . ?
C29 C24 C30 109.6(6) . . ?
C29 C24 C23 111.4(5) . . ?
C30 C24 C23 108.0(5) . . ?
C29 C24 C25 108.5(6) . . ?
C30 C24 C25 107.9(6) . . ?
C23 C24 C25 111.4(6) . . ?
C26 C25 C24 108.7(6) . . ?
C26 C25 H25C 109.9 . . ?
C24 C25 H25C 109.9 . . ?
C26 C25 H25D 109.9 . . ?
C24 C25 H25D 109.9 . . ?
H25C C25 H25D 108.3 . . ?
C31 C26 C27 110.2(8) . . ?
C31 C26 C25 109.7(7) . . ?
C27 C26 C25 109.9(7) . . ?
C31 C26 H26 109.0 . . ?
C27 C26 H26 109.0 . . ?
C25 C26 H26 109.0 . . ?
C26 C27 C28 109.7(7) . . ?
C26 C27 H27C 109.7 . . ?
C28 C27 H27C 109.7 . . ?
C26 C27 H27D 109.7 . . ?
C28 C27 H27D 109.7 . . ?
H27C C27 H27D 108.2 . . ?
C27 C28 C32 109.5(8) . . ?
C27 C28 C29 109.6(8) . . ?
C32 C28 C29 109.8(8) . . ?
C27 C28 H28 109.3 . . ?
C32 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C24 C29 C28 110.6(6) . . ?
C24 C29 H29C 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C24 C29 H29D 109.5 . . ?
C28 C29 H29D 109.5 . . ?
H29C C29 H29D 108.1 . . ?
C24 C30 C33 110.8(6) . . ?
C24 C30 H30C 109.5 . . ?
C33 C30 H30C 109.5 . . ?
C24 C30 H30D 109.5 . . ?
C33 C30 H30D 109.5 . . ?
H30C C30 H30D 108.1 . . ?
C26 C31 C33 109.7(7) . . ?
C26 C31 H31C 109.7 . . ?
C33 C31 H31C 109.7 . . ?
C26 C31 H31D 109.7 . . ?
C33 C31 H31D 109.7 . . ?
H31C C31 H31D 108.2 . . ?
C28 C32 C33 109.1(7) . . ?
C28 C32 H32C 109.9 . . ?
C33 C32 H32C 109.9 . . ?
C28 C32 H32D 109.9 . . ?
C33 C32 H32D 109.9 . . ?
H32C C32 H32D 108.3 . . ?
C31 C33 C30 110.3(8) . . ?
C31 C33 C32 108.7(8) . . ?
C30 C33 C32 108.0(8) . . ?
C31 C33 H33 109.9 . . ?
C30 C33 H33 109.9 . . ?
C32 C33 H33 109.9 . . ?

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
C9A C1A C2A O1A -47.9(8) . . . . ?
C22A C1A C2A O1A 72.0(7) . . . . ?
C9A C1A C2A C3A 133.1(6) . . . . ?
C22A C1A C2A C3A -107.0(6) . . . . ?
O1A C2A C3A C4A 160.4(7) . . . . ?
C1A C2A C3A C4A -20.7(9) . . . . ?
O1A C2A C3A C8A -19.2(9) . . . . ?
C1A C2A C3A C8A 159.8(6) . . . . ?
C8A C3A C4A C5A 2.3(10) . . . . ?
C2A C3A C4A C5A -177.3(7) . . . . ?
C3A C4A C5A C6A -3.6(11) . . . . ?
C4A C5A C6A C7A 1.1(12) . . . . ?
C5A C6A C7A C8A 2.8(15) . . . . ?
C6A C7A C8A C3A -4.1(14) . . . . ?
C4A C3A C8A C7A 1.5(11) . . . . ?
C2A C3A C8A C7A -178.9(8) . . . . ?
C2A C1A C9A C10A -47.0(8) . . . . ?
C22A C1A C9A C10A -162.6(5) . . . . ?
C2A C1A C9A C16A -173.3(6) . . . . ?
C22A C1A C9A C16A 71.1(7) . . . . ?
C16A C9A C10A C11A 81.4(7) . . . . ?
C1A C9A C10A C11A -43.2(8) . . . . ?
C16A C9A C10A C15A -99.4(7) . . . . ?
C1A C9A C10A C15A 135.9(6) . . . . ?
C15A C10A C11A C12A 0.8(9) . . . . ?
C9A C10A C11A C12A 179.9(6) . . . . ?
C10A C11A C12A C13A -0.8(9) . . . . ?
C11A C12A C13A C14A 0.6(11) . . . . ?
C11A C12A C13A F1A -178.7(6) . . . . ?
C12A C13A C14A C15A -0.3(11) . . . . ?
F1A C13A C14A C15A 178.9(7) . . . . ?
C13A C14A C15A C10A 0.3(10) . . . . ?
C11A C10A C15A C14A -0.5(9) . . . . ?
C9A C10A C15A C14A -179.7(6) . . . . ?
C10A C9A C16A C17A -61.9(8) . . . . ?
C1A C9A C16A C17A 64.9(8) . . . . ?
C10A C9A C16A C21A 119.7(7) . . . . ?
C1A C9A C16A C21A -113.5(7) . . . . ?
C21A C16A C17A C18A 1.9(10) . . . . ?
C9A C16A C17A C18A -176.5(6) . . . . ?
C16A C17A C18A C19A -1.7(10) . . . . ?
C17A C18A C19A F2A -179.3(7) . . . . ?
C17A C18A C19A C20A -0.4(11) . . . . ?
C18A C19A C20A C21A 2.1(11) . . . . ?
F2A C19A C20A C21A -178.9(7) . . . . ?
C17A C16A C21A C20A -0.1(10) . . . . ?
C9A C16A C21A C20A 178.3(6) . . . . ?
C19A C20A C21A C16A -1.9(10) . . . . ?
C2A C1A C22A O2A -95.1(7) . . . . ?
C9A C1A C22A O2A 25.8(8) . . . . ?
C2A C1A C22A C23A 81.2(6) . . . . ?
C9A C1A C22A C23A -157.8(5) . . . . ?
O2A C22A C23A C24A -80.7(8) . . . . ?
C1A C22A C23A C24A 103.0(6) . . . . ?
C22A C23A C24A C29A -63.1(8) . . . . ?
C22A C23A C24A C30A 176.6(7) . . . . ?
C22A C23A C24A C25A 58.7(8) . . . . ?
C29A C24A C25A C26A -58.7(9) . . . . ?
C30A C24A C25A C26A 59.7(9) . . . . ?
C23A C24A C25A C26A 178.1(7) . . . . ?
C24A C25A C26A C27A 60.4(9) . . . . ?
C24A C25A C26A C31A -60.7(10) . . . . ?
C31A C26A C27A C28A 58.5(9) . . . . ?
C25A C26A C27A C28A -62.8(9) . . . . ?
C26A C27A C28A C32A -58.1(9) . . . . ?
C26A C27A C28A C29A 61.3(9) . . . . ?
C30A C24A C29A C28A -57.6(8) . . . . ?
C23A C24A C29A C28A -177.2(6) . . . . ?
C25A C24A C29A C28A 59.5(8) . . . . ?
C32A C28A C29A C24A 59.6(9) . . . . ?
C27A C28A C29A C24A -60.0(9) . . . . ?
C29A C24A C30A C33A 56.8(10) . . . . ?
C23A C24A C30A C33A 178.2(7) . . . . ?
C25A C24A C30A C33A -61.3(10) . . . . ?
C27A C26A C31A C33A -59.5(9) . . . . ?
C25A C26A C31A C33A 61.3(10) . . . . ?
C27A C28A C32A C33A 58.5(10) . . . . ?
C29A C28A C32A C33A -59.6(10) . . . . ?
C26A C31A C33A C32A 60.6(9) . . . . ?
C26A C31A C33A C30A -61.6(10) . . . . ?
C28A C32A C33A C31A -60.9(10) . . . . ?
C28A C32A C33A C30A 60.1(10) . . . . ?
C24A C30A C33A C31A 63.2(11) . . . . ?
C24A C30A C33A C32A -58.5(11) . . . . ?
C22 C1 C2 O1 -72.8(8) . . . . ?
C9 C1 C2 O1 47.2(9) . . . . ?
C22 C1 C2 C3 103.0(7) . . . . ?
C9 C1 C2 C3 -136.9(6) . . . . ?
O1 C2 C3 C4 -157.8(6) . . . . ?
C1 C2 C3 C4 26.4(8) . . . . ?
O1 C2 C3 C8 21.7(8) . . . . ?
C1 C2 C3 C8 -154.0(5) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C5 179.5(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C2 C3 C8 C7 -179.6(5) . . . . ?
C2 C1 C9 C16 174.1(6) . . . . ?
C22 C1 C9 C16 -69.7(7) . . . . ?
C2 C1 C9 C10 47.1(8) . . . . ?
C22 C1 C9 C10 163.3(5) . . . . ?
C16 C9 C10 C11 -82.5(5) . . . . ?
C1 C9 C10 C11 43.4(6) . . . . ?
C16 C9 C10 C15 97.1(5) . . . . ?
C1 C9 C10 C15 -137.0(5) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 179.6(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 F1 -178.8(5) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
F1 C13 C14 C15 178.8(5) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 -179.6(5) . . . . ?
C10 C9 C16 C17 62.5(6) . . . . ?
C1 C9 C16 C17 -65.2(6) . . . . ?
C10 C9 C16 C21 -119.6(5) . . . . ?
C1 C9 C16 C21 112.7(5) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C9 C16 C17 C18 177.9(5) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 F2 -180.0(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
F2 C19 C20 C21 180.0(6) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C9 C16 C21 C20 -177.9(5) . . . . ?
C2 C1 C22 O2 92.9(7) . . . . ?
C9 C1 C22 O2 -28.0(8) . . . . ?
C2 C1 C22 C23 -83.0(7) . . . . ?
C9 C1 C22 C23 156.1(5) . . . . ?
O2 C22 C23 C24 80.8(9) . . . . ?
C1 C22 C23 C24 -103.4(7) . . . . ?
C22 C23 C24 C29 64.3(8) . . . . ?
C22 C23 C24 C30 -175.3(7) . . . . ?
C22 C23 C24 C25 -56.9(8) . . . . ?
C29 C24 C25 C26 58.7(9) . . . . ?
C30 C24 C25 C26 -60.0(9) . . . . ?
C23 C24 C25 C26 -178.4(7) . . . . ?
C24 C25 C26 C31 61.7(10) . . . . ?
C24 C25 C26 C27 -59.6(9) . . . . ?
C31 C26 C27 C28 -60.5(8) . . . . ?
C25 C26 C27 C28 60.6(9) . . . . ?
C26 C27 C28 C32 60.2(9) . . . . ?
C26 C27 C28 C29 -60.3(9) . . . . ?
C30 C24 C29 C28 57.9(9) . . . . ?
C23 C24 C29 C28 177.4(7) . . . . ?
C25 C24 C29 C28 -59.7(9) . . . . ?
C27 C28 C29 C24 60.8(10) . . . . ?
C32 C28 C29 C24 -59.6(10) . . . . ?
C29 C24 C30 C33 -58.9(9) . . . . ?
C23 C24 C30 C33 179.6(7) . . . . ?
C25 C24 C30 C33 59.0(9) . . . . ?
C27 C26 C31 C33 60.4(9) . . . . ?
C25 C26 C31 C33 -60.7(10) . . . . ?
C27 C28 C32 C33 -59.7(10) . . . . ?
C29 C28 C32 C33 60.6(10) . . . . ?
C26 C31 C33 C30 58.8(10) . . . . ?
C26 C31 C33 C32 -59.4(9) . . . . ?
C24 C30 C33 C31 -58.9(10) . . . . ?
C24 C30 C33 C32 59.8(10) . . . . ?
C28 C32 C33 C31 59.2(9) . . . . ?
C28 C32 C33 C30 -60.5(10) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1n0vgz
_database_code_depnum_ccdc_archive 'CCDC 1520161'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 F2 N2'
_chemical_formula_sum            'C27 H26 F2 N2'
_chemical_formula_weight         416.50

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0563(4)
_cell_length_b                   9.0040(2)
_cell_length_c                   17.4709(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.400(2)
_cell_angle_gamma                90
_cell_volume                     2329.57(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2498
_cell_measurement_theta_min      2
_cell_measurement_theta_max      70

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_T_max  0.5807


_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            17568
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.571
_diffrn_reflns_theta_max         72.970
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4493
_reflns_number_gt                2740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4493
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.82496(14) 0.58547(19) 0.45956(9) 0.1433(7) Uani 1 1 d . . . . .
F2 F 1.05086(8) 1.40543(12) 0.22183(10) 0.1136(5) Uani 1 1 d . . . . .
N1 N 0.91888(9) 0.59467(15) 0.02460(8) 0.0581(4) Uani 1 1 d . . . . .
N2 N 1.00245(10) 0.62213(16) 0.06470(8) 0.0565(4) Uani 1 1 d . . . . .
C3 C 1.00263(11) 0.71672(17) 0.12464(9) 0.0504(4) Uani 1 1 d . . . . .
C4 C 0.91304(10) 0.75393(16) 0.12356(8) 0.0474(4) Uani 1 1 d . . . . .
C5 C 0.86374(11) 0.67494(17) 0.06012(9) 0.0509(4) Uani 1 1 d . . . . .
C6 C 0.76621(11) 0.67618(18) 0.02826(9) 0.0559(4) Uani 1 1 d . . . . .
C7 C 0.70261(12) 0.6699(2) 0.07585(11) 0.0673(5) Uani 1 1 d . . . . .
H7 H 0.7212 0.6662 0.1296 0.081 Uiso 1 1 calc R U . . .
C8 C 0.61106(14) 0.6693(3) 0.04445(14) 0.0835(6) Uani 1 1 d . . . . .
H8 H 0.5689 0.6652 0.0773 0.100 Uiso 1 1 calc R U . . .
C9 C 0.58261(15) 0.6744(3) -0.03360(15) 0.0973(7) Uani 1 1 d . . . . .
H9 H 0.5212 0.6731 -0.0545 0.117 Uiso 1 1 calc R U . . .
C10 C 0.64547(16) 0.6816(3) -0.08169(14) 0.1018(8) Uani 1 1 d . . . . .
H10 H 0.6263 0.6863 -0.1353 0.122 Uiso 1 1 calc R U . . .
C11 C 0.73584(14) 0.6817(2) -0.05151(11) 0.0785(6) Uani 1 1 d . . . . .
H11 H 0.7774 0.6856 -0.0849 0.094 Uiso 1 1 calc R U . . .
C12 C 0.87301(11) 0.85282(17) 0.17863(9) 0.0495(4) Uani 1 1 d . . . . .
C13 C 0.86026(11) 0.77596(18) 0.25335(9) 0.0541(4) Uani 1 1 d . . . . .
C14 C 0.90354(13) 0.6470(2) 0.27969(11) 0.0700(5) Uani 1 1 d . . . . .
H14 H 0.9417 0.6020 0.2503 0.084 Uiso 1 1 calc R U . . .
C15 C 0.89182(17) 0.5819(3) 0.34907(13) 0.0914(7) Uani 1 1 d . . . . .
H15 H 0.9214 0.4940 0.3661 0.110 Uiso 1 1 calc R U . . .
C16 C 0.83658(18) 0.6487(3) 0.39131(13) 0.0923(7) Uani 1 1 d . . . . .
C17 C 0.79279(17) 0.7761(3) 0.36820(14) 0.0970(7) Uani 1 1 d . . . . .
H17 H 0.7561 0.8213 0.3989 0.116 Uiso 1 1 calc R U . . .
C18 C 0.80334(14) 0.8384(2) 0.29838(12) 0.0790(6) Uani 1 1 d . . . . .
H18 H 0.7715 0.9242 0.2811 0.095 Uiso 1 1 calc R U . . .
C19 C 0.92177(10) 1.00229(17) 0.19351(9) 0.0509(4) Uani 1 1 d . . . . .
C20 C 0.97368(12) 1.04112(19) 0.26355(10) 0.0618(4) Uani 1 1 d . . . . .
H20 H 0.9795 0.9752 0.3052 0.074 Uiso 1 1 calc R U . . .
C21 C 1.01769(13) 1.1775(2) 0.27321(13) 0.0748(5) Uani 1 1 d . . . . .
H21 H 1.0534 1.2030 0.3205 0.090 Uiso 1 1 calc R U . . .
C22 C 1.00722(13) 1.2718(2) 0.21230(15) 0.0760(6) Uani 1 1 d . . . . .
C23 C 0.95586(15) 1.2397(2) 0.14271(15) 0.0871(6) Uani 1 1 d . . . . .
H23 H 0.9495 1.3077 0.1020 0.105 Uiso 1 1 calc R U . . .
C24 C 0.91303(14) 1.1040(2) 0.13339(11) 0.0722(5) Uani 1 1 d . . . . .
H24 H 0.8775 1.0803 0.0857 0.087 Uiso 1 1 calc R U . . .
C25 C 1.08899(11) 0.75770(19) 0.17875(9) 0.0581(4) Uani 1 1 d . . . . .
H25A H 1.1143 0.6676 0.2042 0.070 Uiso 1 1 calc R U . . .
H25B H 1.0735 0.8221 0.2188 0.070 Uiso 1 1 calc R U . . .
C26 C 1.16340(12) 0.8348(2) 0.14358(11) 0.0658(5) Uani 1 1 d . . . . .
C27 C 1.20949(14) 0.7263(3) 0.09663(14) 0.0952(7) Uani 1 1 d . . . . .
H27A H 1.1684 0.6990 0.0501 0.143 Uiso 1 1 calc R U . . .
H27B H 1.2272 0.6391 0.1272 0.143 Uiso 1 1 calc R U . . .
H27C H 1.2620 0.7723 0.0829 0.143 Uiso 1 1 calc R U . . .
C28 C 1.23271(15) 0.8908(3) 0.21097(14) 0.1041(8) Uani 1 1 d . . . . .
H28A H 1.2802 0.9411 0.1914 0.156 Uiso 1 1 calc R U . . .
H28B H 1.2575 0.8085 0.2427 0.156 Uiso 1 1 calc R U . . .
H28C H 1.2045 0.9585 0.2416 0.156 Uiso 1 1 calc R U . . .
C29 C 1.12474(17) 0.9641(3) 0.09228(15) 0.0979(7) Uani 1 1 d . . . . .
H29A H 1.1024 1.0381 0.1235 0.147 Uiso 1 1 calc R U . . .
H29B H 1.0762 0.9293 0.0530 0.147 Uiso 1 1 calc R U . . .
H29C H 1.1712 1.0064 0.0680 0.147 Uiso 1 1 calc R U . . .
H12 H 0.8138(11) 0.8757(16) 0.1523(9) 0.049(4) Uiso 1 1 d . . . . .
H2 H 1.0486(15) 0.578(2) 0.0508(12) 0.088(7) 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
F1 C16 1.361(2) . ?
F2 C22 1.366(2) . ?
N1 C5 1.335(2) . ?
N1 N2 1.3479(19) . ?
N2 C3 1.349(2) . ?
C3 C4 1.387(2) . ?
C3 C25 1.509(2) . ?
C4 C5 1.410(2) . ?
C4 C12 1.514(2) . ?
C5 C6 1.473(2) . ?
C6 C7 1.378(2) . ?
C6 C11 1.387(2) . ?
C7 C8 1.389(3) . ?
C8 C9 1.354(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.368(3) . ?
C12 C13 1.520(2) . ?
C12 C19 1.533(2) . ?
C13 C14 1.370(2) . ?
C13 C18 1.383(2) . ?
C14 C15 1.386(3) . ?
C15 C16 1.349(3) . ?
C16 C17 1.349(3) . ?
C17 C18 1.377(3) . ?
C19 C20 1.373(2) . ?
C19 C24 1.382(2) . ?
C20 C21 1.391(3) . ?
C21 C22 1.348(3) . ?
C22 C23 1.349(3) . ?
C23 C24 1.378(3) . ?
C25 C26 1.537(2) . ?
C26 C28 1.512(3) . ?
C26 C29 1.519(3) . ?
C26 C27 1.522(3) . ?

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
C5 N1 N2 105.04(12) . . ?
N1 N2 C3 112.96(14) . . ?
N2 C3 C4 106.04(14) . . ?
N2 C3 C25 121.42(14) . . ?
C4 C3 C25 132.50(14) . . ?
C3 C4 C5 105.16(13) . . ?
C3 C4 C12 129.15(14) . . ?
C5 C4 C12 125.65(14) . . ?
N1 C5 C4 110.80(13) . . ?
N1 C5 C6 119.30(13) . . ?
C4 C5 C6 129.83(14) . . ?
C7 C6 C11 117.96(16) . . ?
C7 C6 C5 121.69(15) . . ?
C11 C6 C5 120.35(16) . . ?
C6 C7 C8 120.67(18) . . ?
C9 C8 C7 120.6(2) . . ?
C8 C9 C10 119.28(19) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 C6 120.8(2) . . ?
C4 C12 C13 113.87(13) . . ?
C4 C12 C19 113.01(13) . . ?
C13 C12 C19 112.65(13) . . ?
C14 C13 C18 117.35(17) . . ?
C14 C13 C12 123.24(14) . . ?
C18 C13 C12 119.40(16) . . ?
C13 C14 C15 121.62(18) . . ?
C16 C15 C14 118.6(2) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 F1 119.0(2) . . ?
C15 C16 F1 118.8(2) . . ?
C16 C17 C18 118.9(2) . . ?
C17 C18 C13 121.4(2) . . ?
C20 C19 C24 118.01(16) . . ?
C20 C19 C12 123.57(15) . . ?
C24 C19 C12 118.42(15) . . ?
C19 C20 C21 121.00(18) . . ?
C22 C21 C20 118.35(19) . . ?
C21 C22 C23 122.87(18) . . ?
C21 C22 F2 118.2(2) . . ?
C23 C22 F2 118.9(2) . . ?
C22 C23 C24 118.45(19) . . ?
C23 C24 C19 121.31(19) . . ?
C3 C25 C26 117.89(14) . . ?
C28 C26 C29 109.93(19) . . ?
C28 C26 C27 108.44(17) . . ?
C29 C26 C27 109.71(18) . . ?
C28 C26 C25 106.85(16) . . ?
C29 C26 C25 110.64(15) . . ?
C27 C26 C25 111.20(16) . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.027

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc1n0vh0
_database_code_depnum_ccdc_archive 'CCDC 1520162'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(2(c33 h30 cl2 f2 n2 o2); 2(c2 h5 o h); (h2 o))'
_chemical_formula_sum            'C70 H74 Cl4 F4 N4 O5'
_chemical_formula_weight         1269.13

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0983(4)
_cell_length_b                   14.8761(4)
_cell_length_c                   16.8995(5)
_cell_angle_alpha                89.435(2)
_cell_angle_beta                 81.488(3)
_cell_angle_gamma                87.410(3)
_cell_volume                     3253.28(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    867
_cell_measurement_theta_min      3
_cell_measurement_theta_max      65

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.3881
_exptl_absorpt_correction_T_max  0.5050
_exptl_special_details           
;
 ?
;

_diffrn_detector                 Pilatus100K
_diffrn_measurement_device_type  STOE
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_number            23032
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.415
_diffrn_reflns_theta_max         67.700
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11028
_reflns_number_gt                4645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00082(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11028
_refine_ls_number_parameters     831
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.004

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
Cl1 Cl 0.26253(11) 0.48185(9) 0.03225(8) 0.1128(5) Uani 1 1 d . . . . .
Cl2 Cl 0.18468(17) 0.70513(13) 0.28071(14) 0.1101(8) Uani 0.653(3) 1 d . . P .
.
H5 H -0.0684 0.5843 0.1489 0.132 Uiso 0.6537 1 d . U P . .
Cl21 Cl -0.1217(2) 0.56474(19) 0.1551(2) 0.0830(13) Uani 0.347(3) 1 d . . P . .
H3 H 0.1657 0.6888 0.2412 0.100 Uiso 0.3463 1 d . U P . .
F1 F 0.0492(3) 0.65364(19) -0.11125(16) 0.1269(11) Uani 1 1 d . . . . .
F2 F 0.2318(4) 1.1212(2) 0.1948(3) 0.198(2) Uani 1 1 d . . . . .
O1 O -0.4295(2) 1.13013(19) 0.4792(2) 0.0804(9) Uani 1 1 d D . . . .
N1 N -0.0938(3) 0.67262(19) 0.31776(19) 0.0673(9) Uani 1 1 d . . . . .
N2 N -0.1686(3) 0.73344(18) 0.34813(18) 0.0684(10) Uani 1 1 d . . . . .
H52 H -0.2120 0.7257 0.3908 0.082 Uiso 1 1 calc R U . . .
C1 C 0.1754(4) 0.5450(3) 0.0995(2) 0.0696(11) Uani 1 1 d . . . . .
C2 C 0.2109(3) 0.5991(3) 0.1524(3) 0.0757(12) Uani 1 1 d . . . . .
H2 H 0.2814 0.6010 0.1544 0.091 Uiso 1 1 calc R U . . .
C3 C 0.1401(3) 0.6515(3) 0.2035(2) 0.0684(11) Uani 1 1 d . . . . .
C4 C 0.0356(3) 0.6511(2) 0.2009(2) 0.0534(10) Uani 1 1 d . . . . .
C5 C 0.0029(3) 0.5919(3) 0.1484(2) 0.0643(11) Uani 1 1 d . . . . .
C6 C 0.0720(4) 0.5384(3) 0.0969(2) 0.0702(11) Uani 1 1 d . . . . .
H6 H 0.0488 0.4991 0.0616 0.084 Uiso 1 1 calc R U . . .
C7 C -0.0421(3) 0.7080(2) 0.2517(2) 0.0539(10) Uani 1 1 d . . . . .
C8 C -0.0850(3) 0.7952(2) 0.2390(2) 0.0528(9) Uani 1 1 d . . . . .
C9 C -0.1657(3) 0.8082(2) 0.3021(2) 0.0555(10) Uani 1 1 d . . . . .
C10 C -0.0592(3) 0.8589(2) 0.1690(2) 0.0611(11) Uani 1 1 d . . . . .
H10 H -0.1239 0.8926 0.1638 0.073 Uiso 1 1 calc R U . . .
C11 C -0.0292(3) 0.8084(2) 0.0907(2) 0.0572(10) Uani 1 1 d . . . . .
C12 C -0.1036(4) 0.7678(3) 0.0546(3) 0.0754(12) Uani 1 1 d . . . . .
H12 H -0.1726 0.7751 0.0772 0.090 Uiso 1 1 calc R U . . .
C13 C -0.0782(5) 0.7167(3) -0.0139(3) 0.0868(14) Uani 1 1 d . . . . .
H13 H -0.1290 0.6903 -0.0376 0.104 Uiso 1 1 calc R U . . .
C14 C 0.0238(6) 0.7062(3) -0.0457(3) 0.0860(15) Uani 1 1 d . . . . .
C15 C 0.0991(4) 0.7451(3) -0.0132(3) 0.0789(13) Uani 1 1 d . . . . .
H15 H 0.1678 0.7372 -0.0365 0.095 Uiso 1 1 calc R U . . .
C16 C 0.0732(3) 0.7963(2) 0.0546(2) 0.0673(11) Uani 1 1 d . . . . .
H16 H 0.1249 0.8233 0.0769 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0180(4) 0.9292(2) 0.1803(3) 0.0664(12) Uani 1 1 d . . . . .
C18 C 0.0228(4) 1.0054(3) 0.1305(3) 0.0967(17) Uani 1 1 d . . . . .
H18 H -0.0228 1.0130 0.0934 0.116 Uiso 1 1 calc R U . . .
C19 C 0.0946(7) 1.0690(3) 0.1363(5) 0.134(3) Uani 1 1 d . . . . .
H19 H 0.0977 1.1196 0.1033 0.161 Uiso 1 1 calc R U . . .
C20 C 0.1608(7) 1.0573(4) 0.1905(5) 0.132(3) Uani 1 1 d . . . . .
C21 C 0.1587(5) 0.9860(4) 0.2398(3) 0.1145(18) Uani 1 1 d . . . . .
H21 H 0.2047 0.9797 0.2766 0.137 Uiso 1 1 calc R U . . .
C22 C 0.0860(4) 0.9218(3) 0.2344(3) 0.0850(14) Uani 1 1 d . . . . .
H22 H 0.0835 0.8723 0.2687 0.102 Uiso 1 1 calc R U . . .
C23 C -0.2467(3) 0.8824(2) 0.3196(2) 0.0609(11) Uani 1 1 d . . . . .
H23A H -0.3136 0.8554 0.3277 0.073 Uiso 1 1 calc R U . . .
H23B H -0.2443 0.9201 0.2723 0.073 Uiso 1 1 calc R U . . .
C24 C -0.2418(3) 0.9438(2) 0.3916(2) 0.0503(9) Uani 1 1 d . . . . .
C25 C -0.2457(3) 0.8901(2) 0.4698(2) 0.0552(10) Uani 1 1 d . . . . .
H25A H -0.3075 0.8555 0.4779 0.066 Uiso 1 1 calc R U . . .
H25B H -0.1862 0.8482 0.4662 0.066 Uiso 1 1 calc R U . . .
C26 C -0.3368(3) 1.0095(2) 0.4011(2) 0.0566(10) Uani 1 1 d . . . . .
H26A H -0.3364 1.0452 0.3527 0.068 Uiso 1 1 calc R U . . .
H26B H -0.3991 0.9757 0.4086 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1446(3) 0.9986(2) 0.3811(2) 0.0678(11) Uani 1 1 d . . . . .
H27A H -0.0839 0.9582 0.3765 0.081 Uiso 1 1 calc R U . . .
H27B H -0.1413 1.0338 0.3322 0.081 Uiso 1 1 calc R U . . .
C28 C -0.2461(3) 0.9523(2) 0.5405(2) 0.0629(11) Uani 1 1 d . . . . .
H28 H -0.2485(3) 0.9134(15) 0.593(2) 0.076 Uiso 1 1 calc R U . . .
C29 C -0.3415(3) 1.0161(2) 0.5477(2) 0.0615(10) Uani 1 1 d . . . . .
H29A H -0.4035 0.9818 0.5558 0.074 Uiso 1 1 calc R U . . .
H29B H -0.3429 1.0555 0.5932 0.074 Uiso 1 1 calc R U . . .
C30 C -0.1456(3) 1.0609(3) 0.4519(3) 0.0758(13) Uani 1 1 d . . . . .
H30 H -0.085(3) 1.0948(16) 0.4441(5) 0.091 Uiso 1 1 calc R U . . .
C31 C -0.3380(3) 1.0713(2) 0.4714(2) 0.0568(10) Uani 1 1 d . . . . .
C32 C -0.2411(3) 1.1257(2) 0.4596(3) 0.0739(12) Uani 1 1 d . . . . .
H32A H -0.2414 1.1653 0.5049 0.089 Uiso 1 1 calc R U . . .
H32B H -0.2394 1.1623 0.4117 0.089 Uiso 1 1 calc R U . . .
C33 C -0.1483(3) 1.0057(3) 0.5291(3) 0.0790(12) Uani 1 1 d . . . . .
H33A H -0.0878 0.9650 0.5255 0.095 Uiso 1 1 calc R U . . .
H33B H -0.1482 1.0453 0.5743 0.095 Uiso 1 1 calc R U . . .
Cl1A Cl 0.75966(12) 0.99177(10) 0.05522(8) 0.1256(6) Uani 1 1 d . . . . .
Cl3 Cl 0.73943(14) 1.26673(12) 0.25015(12) 0.0962(5) Uani 0.6718(18) 1 d . . P
. .
H5A H 0.4567 1.0982 0.2177 0.115 Uiso 0.6714 1 d . U P . .
Cl31 Cl 0.4109(3) 1.0819(2) 0.2388(2) 0.0962(5) Uani 0.3282(18) 1 d . . P . .
H3A H 0.7088 1.2337 0.2347 0.115 Uiso 0.3286 1 d . U P . .
F1A F 0.5426(3) 1.1283(2) -0.07292(18) 0.1411(12) Uani 1 1 d . . . . .
F2A F 0.6824(3) 1.6791(2) 0.1610(2) 0.1614(15) Uani 1 1 d . . . . .
O1A O -0.0768(2) 1.50430(18) 0.3978(2) 0.0720(9) Uani 1 1 d . . . . .
N1A N 0.4811(2) 1.23043(19) 0.36207(18) 0.0599(8) Uani 1 1 d . . . . .
N2A N 0.4073(2) 1.29199(19) 0.39285(19) 0.0571(8) Uani 1 1 d . . . . .
C1A C 0.6871(5) 1.0597(3) 0.1277(3) 0.0791(13) Uani 1 1 d . . . . .
C2A C 0.7359(3) 1.1264(3) 0.1600(3) 0.0755(13) Uani 1 1 d . . . . .
H2A H 0.8070 1.1315 0.1473 0.091 Uiso 1 1 calc R U . . .
C3A C 0.6769(3) 1.1869(3) 0.2127(2) 0.0671(11) Uani 1 1 d . . . . .
C4A C 0.5715(3) 1.1801(2) 0.2326(2) 0.0543(10) Uani 1 1 d . . . . .
C5A C 0.5279(3) 1.1076(3) 0.2019(3) 0.0752(12) Uani 1 1 d . . . . .
C6A C 0.5852(4) 1.0477(3) 0.1495(3) 0.0861(14) Uani 1 1 d . . . . .
H6A H 0.5540 0.9997 0.1294 0.103 Uiso 1 1 calc R U . . .
C7A C 0.5024(3) 1.2458(2) 0.2831(2) 0.0535(10) Uani 1 1 d . . . . .
C8A C 0.4415(3) 1.3199(2) 0.2622(2) 0.0509(9) Uani 1 1 d . . . . .
C9A C 0.3814(3) 1.3455(2) 0.3342(2) 0.0495(9) Uani 1 1 d . . . . .
C10A C 0.4455(4) 1.3693(2) 0.1838(2) 0.0552(10) Uani 1 1 d . . . . .
C11A C 0.4731(3) 1.3087(2) 0.1115(2) 0.0561(10) Uani 1 1 d . . . . .
C12A C 0.3989(4) 1.2547(3) 0.0902(3) 0.0776(13) Uani 1 1 d . . . . .
H12A H 0.3324 1.2593 0.1185 0.093 Uiso 1 1 calc R U . . .
C13A C 0.4206(5) 1.1938(3) 0.0279(3) 0.0942(15) Uani 1 1 d . . . . .
H13A H 0.3701 1.1575 0.0140 0.113 Uiso 1 1 calc R U . . .
C14A C 0.5188(6) 1.1890(3) -0.0122(3) 0.0906(15) Uani 1 1 d . . . . .
C15A C 0.5935(4) 1.2422(3) 0.0049(3) 0.0809(13) Uani 1 1 d . . . . .
H15A H 0.6592 1.2384 -0.0249 0.097 Uiso 1 1 calc R U . . .
C16A C 0.5702(3) 1.3024(3) 0.0676(2) 0.0660(11) Uani 1 1 d . . . . .
H16A H 0.6211 1.3392 0.0802 0.079 Uiso 1 1 calc R U . . .
C17A C 0.5111(3) 1.4525(2) 0.1798(2) 0.0581(10) Uani 1 1 d . . . . .
C18A C 0.5028(3) 1.5173(2) 0.1210(2) 0.0706(12) Uani 1 1 d . . . . .
H18A H 0.4570 1.5089 0.0850 0.085 Uiso 1 1 calc R U . . .
C19A C 0.5588(4) 1.5923(3) 0.1140(3) 0.0856(15) Uani 1 1 d . . . . .
H19A H 0.5517 1.6343 0.0739 0.103 Uiso 1 1 calc R U . . .
C20A C 0.6242(5) 1.6043(3) 0.1659(4) 0.1019(17) Uani 1 1 d . . . . .
C21A C 0.6363(4) 1.5435(4) 0.2257(4) 0.1101(8) Uani 1 1 d . . . . .
H21A H 0.6823 1.5530 0.2614 0.132 Uiso 1 1 calc R U . . .
C22A C 0.5773(4) 1.4668(3) 0.2313(3) 0.0875(14) Uani 1 1 d . . . . .
H22A H 0.5843 1.4250 0.2716 0.105 Uiso 1 1 calc R U . . .
C23A C 0.2940(3) 1.4155(2) 0.3507(2) 0.0534(9) Uani 1 1 d . . . . .
H23C H 0.3040 1.4616 0.3097 0.064 Uiso 1 1 calc R U . . .
H23D H 0.2984 1.4438 0.4015 0.064 Uiso 1 1 calc R U . . .
C24A C 0.1845(3) 1.38106(19) 0.35375(19) 0.0476(9) Uani 1 1 d . . . . .
C25A C 0.1686(3) 1.3403(2) 0.2745(2) 0.0592(10) Uani 1 1 d . . . . .
H25C H 0.2176 1.2898 0.2616 0.071 Uiso 1 1 calc R U . . .
H25D H 0.1814 1.3849 0.2323 0.071 Uiso 1 1 calc R U . . .
C26A C 0.1060(3) 1.4600(2) 0.3732(2) 0.0519(9) Uani 1 1 d . . . . .
H26C H 0.1144 1.4859 0.4241 0.062 Uiso 1 1 calc R U . . .
H26D H 0.1186 1.5061 0.3324 0.062 Uiso 1 1 calc R U . . .
C27A C 0.1611(3) 1.3101(2) 0.4195(2) 0.0540(10) Uani 1 1 d . . . . .
H27C H 0.2097 1.2590 0.4089 0.065 Uiso 1 1 calc R U . . .
H27D H 0.1696 1.3353 0.4707 0.065 Uiso 1 1 calc R U . . .
C28A C 0.0587(3) 1.3084(2) 0.2786(2) 0.0641(11) Uani 1 1 d . . . . .
H28A H 0.0500(5) 1.2823(11) 0.226(2) 0.077 Uiso 1 1 calc R U . . .
C29A C 0.0378(3) 1.2377(2) 0.3441(3) 0.0701(12) Uani 1 1 d . . . . .
H29C H -0.0320 1.2176 0.3466 0.084 Uiso 1 1 calc R U . . .
H29D H 0.0855 1.1861 0.3324 0.084 Uiso 1 1 calc R U . . .
C30A C 0.0516(3) 1.2786(2) 0.4236(2) 0.0591(11) Uani 1 1 d . . . . .
H30A H 0.0387(6) 1.2319(17) 0.4670(16) 0.071 Uiso 1 1 calc R U . . .
C31A C -0.0043(3) 1.4290(2) 0.3771(2) 0.0571(10) Uani 1 1 d . . . . .
C32A C -0.0179(3) 1.3884(2) 0.2974(2) 0.0651(11) Uani 1 1 d . . . . .
H32C H -0.0063 1.4333 0.2554 0.078 Uiso 1 1 calc R U . . .
H32D H -0.0880 1.3688 0.2998 0.078 Uiso 1 1 calc R U . . .
C33A C -0.0249(3) 1.3588(2) 0.4430(2) 0.0600(10) Uani 1 1 d . . . . .
H33C H -0.0951 1.3394 0.4465 0.072 Uiso 1 1 calc R U . . .
H33D H -0.0165 1.3844 0.4941 0.072 Uiso 1 1 calc R U . . .
O2 O 0.5047(3) 0.7804(2) 0.3838(2) 0.1070(11) Uani 1 1 d D . . . .
C34 C 0.4513(7) 0.7593(7) 0.3239(6) 0.200(4) Uani 1 1 d D . . . .
H34A H 0.3792 0.7554 0.3465 0.240 Uiso 1 1 calc R U . . .
H34B H 0.4757 0.6998 0.3044 0.240 Uiso 1 1 calc R U . . .
C35 C 0.4571(12) 0.8174(9) 0.2588(7) 0.310(8) Uani 1 1 d D . . . .
H35A H 0.4515 0.8784 0.2773 0.465 Uiso 1 1 calc R U . . .
H35B H 0.4017 0.8069 0.2291 0.465 Uiso 1 1 calc R U . . .
H35C H 0.5220 0.8069 0.2249 0.465 Uiso 1 1 calc R U . . .
O3 O 0.2865(3) 0.5046(2) 0.5741(3) 0.1293(15) Uani 1 1 d D . . . .
C36 C 0.3343(6) 0.5836(5) 0.5600(5) 0.159(3) Uani 1 1 d D . . . .
H36A H 0.3963 0.5796 0.5852 0.191 Uiso 1 1 calc R U . . .
H36B H 0.2892 0.6304 0.5878 0.191 Uiso 1 1 calc R U . . .
C37 C 0.3624(12) 0.6126(8) 0.4833(7) 0.347(11) Uani 1 1 d D . . . .
H37A H 0.4034 0.5660 0.4530 0.520 Uiso 1 1 calc R U . . .
H37B H 0.4020 0.6653 0.4835 0.520 Uiso 1 1 calc R U . . .
H37C H 0.3016 0.6268 0.4593 0.520 Uiso 1 1 calc R U . . .
O4 O 0.6505(2) 0.67189(16) 0.44165(15) 0.0673(7) Uani 1 1 d D . . . .
H10A H 0.380(3) 1.389(2) 0.1845(19) 0.048(11) Uiso 1 1 d . . . . .
H11 H 0.378(4) 1.307(4) 0.455(4) 0.15(2) Uiso 1 1 d . . . . .
H4 H 0.662(4) 0.6050(5) 0.438(3) 0.15(2) Uiso 1 1 d D . . . .
H1A H -0.066(5) 1.536(4) 0.363(4) 0.13(2) Uiso 1 1 d . . . . .
H1 H -0.446(5) 1.163(3) 0.4301(17) 0.23(4) Uiso 1 1 d D . . . .
H31 H 0.2101(10) 0.500(6) 0.577(5) 0.24(4) Uiso 1 1 d D . . . .
H41 H 0.595(2) 0.697(4) 0.411(2) 0.21(3) Uiso 1 1 d D . . . .
H51 H -0.459(9) 1.149(8) 0.524(7) 0.33(6) 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
Cl1 C1 1.737(4) . ?
Cl2 C3 1.723(5) . ?
Cl2 H3 0.7908 . ?
Cl21 C5 1.686(5) . ?
Cl21 H5 0.7612 . ?
F1 C14 1.355(5) . ?
F2 C20 1.370(7) . ?
O1 C31 1.442(4) . ?
O1 H1 1.0003(10) . ?
O1 H51 0.85(12) . ?
N1 C7 1.334(4) . ?
N1 N2 1.350(4) . ?
N2 C9 1.350(4) . ?
N2 H52 0.8600 . ?
C1 C2 1.353(6) . ?
C1 C6 1.370(6) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9554 . ?
C4 C5 1.382(5) . ?
C4 C7 1.472(5) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9443 . ?
C6 H6 0.9300 . ?
C7 C8 1.417(4) . ?
C8 C9 1.394(5) . ?
C8 C10 1.517(5) . ?
C9 C23 1.496(5) . ?
C10 C11 1.519(5) . ?
C10 C17 1.521(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.386(6) . ?
C11 C16 1.394(5) . ?
C12 C13 1.381(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(7) . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.367(6) . ?
C17 C18 1.404(6) . ?
C18 C19 1.379(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.340(9) . ?
C21 C22 1.392(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.539(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.529(5) . ?
C24 C25 1.534(4) . ?
C24 C26 1.538(5) . ?
C25 C28 1.518(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.506(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C30 1.519(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.525(6) . ?
C28 C29 1.525(5) . ?
C28 H28 1.06(4) . ?
C29 C31 1.519(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C33 1.531(6) . ?
C30 C32 1.534(6) . ?
C30 H30 0.95(4) . ?
C31 C32 1.523(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
Cl1A C1A 1.736(5) . ?
Cl3 C3A 1.654(5) . ?
Cl3 H3A 0.7227 . ?
Cl31 C5A 1.627(5) . ?
Cl31 H5A 0.7023 . ?
F1A C14A 1.364(5) . ?
F2A C20A 1.371(6) . ?
O1A C31A 1.447(4) . ?
O1A H1A 0.75(6) . ?
N1A C7A 1.342(4) . ?
N1A N2A 1.350(4) . ?
N2A C9A 1.338(4) . ?
N2A H11 1.08(6) . ?
C1A C6A 1.351(6) . ?
C1A C2A 1.366(6) . ?
C2A C3A 1.396(6) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.380(5) . ?
C3A H3A 0.9348 . ?
C4A C5A 1.384(5) . ?
C4A C7A 1.486(5) . ?
C5A C6A 1.378(6) . ?
C5A H5A 0.9472 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.403(5) . ?
C8A C9A 1.395(5) . ?
C8A C10A 1.504(5) . ?
C9A C23A 1.508(5) . ?
C10A C11A 1.516(5) . ?
C10A C17A 1.534(5) . ?
C10A H10A 0.89(4) . ?
C11A C16A 1.375(5) . ?
C11A C12A 1.378(6) . ?
C12A C13A 1.385(6) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.361(7) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.351(7) . ?
C15A C16A 1.385(6) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C17A C22A 1.342(6) . ?
C17A C18A 1.389(5) . ?
C18A C19A 1.357(6) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.332(7) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.370(8) . ?
C21A C22A 1.401(7) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.538(5) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C24A C25A 1.522(5) . ?
C24A C26A 1.530(4) . ?
C24A C27A 1.533(4) . ?
C25A C28A 1.529(5) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A C31A 1.528(5) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A C30A 1.520(5) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A C29A 1.523(5) . ?
C28A C32A 1.526(5) . ?
C28A H28A 0.99(4) . ?
C29A C30A 1.519(5) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A C33A 1.528(5) . ?
C30A H30A 1.01(4) . ?
C31A C32A 1.519(5) . ?
C31A C33A 1.523(5) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
O2 C34 1.360(7) . ?
C34 C35 1.388(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O3 C36 1.360(6) . ?
O3 H31 1.0000(13) . ?
C36 C37 1.366(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9803 . ?
C37 H37B 0.9817 . ?
C37 H37C 0.9802 . ?
O4 H4 1.0000(11) . ?
O4 H41 1.0004(11) . ?

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
C3 Cl2 H3 10.2 . . ?
C5 Cl21 H5 9.7 . . ?
C31 O1 H1 118(3) . . ?
C31 O1 H51 122(8) . . ?
H1 O1 H51 118(8) . . ?
C7 N1 N2 107.8(3) . . ?
N1 N2 C9 110.4(3) . . ?
N1 N2 H52 124.8 . . ?
C9 N2 H52 124.8 . . ?
C2 C1 C6 122.1(4) . . ?
C2 C1 Cl1 119.7(4) . . ?
C6 C1 Cl1 118.3(4) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 Cl2 119.8(3) . . ?
C2 C3 Cl2 117.5(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 118.1 . . ?
Cl2 C3 H3 8.5 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 123.9(4) . . ?
C5 C4 C7 118.9(4) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 Cl21 122.0(3) . . ?
C6 C5 Cl21 114.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 117.8 . . ?
Cl21 C5 H5 7.8 . . ?
C1 C6 C5 118.0(4) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
N1 C7 C8 109.3(3) . . ?
N1 C7 C4 118.9(3) . . ?
C8 C7 C4 131.3(3) . . ?
C9 C8 C7 104.9(3) . . ?
C9 C8 C10 125.6(3) . . ?
C7 C8 C10 129.2(3) . . ?
N2 C9 C8 107.6(3) . . ?
N2 C9 C23 120.4(3) . . ?
C8 C9 C23 131.7(3) . . ?
C8 C10 C11 111.8(3) . . ?
C8 C10 C17 115.3(3) . . ?
C11 C10 C17 111.8(3) . . ?
C8 C10 H10 105.7 . . ?
C11 C10 H10 105.7 . . ?
C17 C10 H10 105.7 . . ?
C12 C11 C16 117.2(4) . . ?
C12 C11 C10 120.5(4) . . ?
C16 C11 C10 122.3(4) . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 F1 119.6(6) . . ?
C15 C14 C13 122.3(5) . . ?
F1 C14 C13 118.1(6) . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C17 C18 117.5(5) . . ?
C22 C17 C10 124.2(3) . . ?
C18 C17 C10 118.3(5) . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 122.4(7) . . ?
C21 C20 F2 119.3(9) . . ?
C19 C20 F2 118.3(8) . . ?
C20 C21 C22 118.5(7) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C17 C22 C21 121.9(5) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 H22 119.1 . . ?
C9 C23 C24 118.2(3) . . ?
C9 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
C9 C23 H23B 107.8 . . ?
C24 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C27 C24 C25 108.3(3) . . ?
C27 C24 C26 108.4(3) . . ?
C25 C24 C26 107.1(3) . . ?
C27 C24 C23 112.6(3) . . ?
C25 C24 C23 111.7(3) . . ?
C26 C24 C23 108.5(3) . . ?
C28 C25 C24 110.9(3) . . ?
C28 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C28 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C24 111.6(3) . . ?
C31 C26 H26A 109.3 . . ?
C24 C26 H26A 109.3 . . ?
C31 C26 H26B 109.3 . . ?
C24 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C30 C27 C24 110.5(3) . . ?
C30 C27 H27A 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C25 C28 C33 109.8(3) . . ?
C25 C28 C29 109.4(3) . . ?
C33 C28 C29 110.2(3) . . ?
C25 C28 H28 109.1 . . ?
C33 C28 H28 109.1 . . ?
C29 C28 H28 109.1 . . ?
C31 C29 C28 108.9(3) . . ?
C31 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 . . ?
C31 C29 H29B 109.9 . . ?
C28 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C27 C30 C33 109.9(3) . . ?
C27 C30 C32 110.1(4) . . ?
C33 C30 C32 108.9(4) . . ?
C27 C30 H30 109.3 . . ?
C33 C30 H30 109.3 . . ?
C32 C30 H30 109.3 . . ?
O1 C31 C26 109.6(3) . . ?
O1 C31 C29 107.8(3) . . ?
C26 C31 C29 109.5(3) . . ?
O1 C31 C32 110.7(3) . . ?
C26 C31 C32 109.6(3) . . ?
C29 C31 C32 109.5(3) . . ?
C31 C32 C30 109.1(3) . . ?
C31 C32 H32A 109.9 . . ?
C30 C32 H32A 109.9 . . ?
C31 C32 H32B 109.8 . . ?
C30 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C28 C33 C30 108.5(4) . . ?
C28 C33 H33A 110.0 . . ?
C30 C33 H33A 110.0 . . ?
C28 C33 H33B 110.0 . . ?
C30 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C3A Cl3 H3A 4.0 . . ?
C5A Cl31 H5A 11.1 . . ?
C31A O1A H1A 104(5) . . ?
C7A N1A N2A 107.7(3) . . ?
C9A N2A N1A 109.5(3) . . ?
C9A N2A H11 121(3) . . ?
N1A N2A H11 129(3) . . ?
C6A C1A C2A 121.5(4) . . ?
C6A C1A Cl1A 120.6(4) . . ?
C2A C1A Cl1A 117.9(4) . . ?
C1A C2A C3A 118.6(4) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C4A C3A C2A 121.5(4) . . ?
C4A C3A Cl3 121.7(3) . . ?
C2A C3A Cl3 116.8(4) . . ?
C4A C3A H3A 118.7 . . ?
C2A C3A H3A 119.8 . . ?
Cl3 C3A H3A 3.1 . . ?
C3A C4A C5A 117.0(4) . . ?
C3A C4A C7A 124.6(4) . . ?
C5A C4A C7A 118.4(3) . . ?
C6A C5A C4A 122.0(4) . . ?
C6A C5A Cl31 117.8(4) . . ?
C4A C5A Cl31 119.5(3) . . ?
C6A C5A H5A 118.7 . . ?
C4A C5A H5A 119.3 . . ?
Cl31 C5A H5A 8.2 . . ?
C1A C6A C5A 119.2(5) . . ?
C1A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
N1A C7A C8A 109.7(3) . . ?
N1A C7A C4A 118.8(3) . . ?
C8A C7A C4A 131.0(3) . . ?
C9A C8A C7A 104.0(3) . . ?
C9A C8A C10A 125.9(3) . . ?
C7A C8A C10A 129.7(3) . . ?
N2A C9A C8A 109.0(3) . . ?
N2A C9A C23A 120.7(3) . . ?
C8A C9A C23A 130.1(3) . . ?
C8A C10A C11A 113.5(3) . . ?
C8A C10A C17A 112.7(3) . . ?
C11A C10A C17A 113.0(3) . . ?
C8A C10A H10A 103(2) . . ?
C11A C10A H10A 107(2) . . ?
C17A C10A H10A 107(2) . . ?
C16A C11A C12A 118.1(4) . . ?
C16A C11A C10A 123.0(4) . . ?
C12A C11A C10A 118.9(4) . . ?
C11A C12A C13A 121.9(5) . . ?
C11A C12A H12A 119.1 . . ?
C13A C12A H12A 119.1 . . ?
C14A C13A C12A 117.4(5) . . ?
C14A C13A H13A 121.3 . . ?
C12A C13A H13A 121.3 . . ?
C15A C14A C13A 122.9(5) . . ?
C15A C14A F1A 118.5(6) . . ?
C13A C14A F1A 118.6(6) . . ?
C14A C15A C16A 118.7(4) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A H15A 120.7 . . ?
C11A C16A C15A 120.9(4) . . ?
C11A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C22A C17A C18A 117.2(4) . . ?
C22A C17A C10A 122.9(3) . . ?
C18A C17A C10A 119.9(4) . . ?
C19A C18A C17A 122.8(5) . . ?
C19A C18A H18A 118.6 . . ?
C17A C18A H18A 118.6 . . ?
C20A C19A C18A 118.5(4) . . ?
C20A C19A H19A 120.7 . . ?
C18A C19A H19A 120.7 . . ?
C19A C20A C21A 122.0(5) . . ?
C19A C20A F2A 120.4(5) . . ?
C21A C20A F2A 117.6(6) . . ?
C20A C21A C22A 118.1(5) . . ?
C20A C21A H21A 120.9 . . ?
C22A C21A H21A 120.9 . . ?
C17A C22A C21A 121.4(4) . . ?
C17A C22A H22A 119.3 . . ?
C21A C22A H22A 119.3 . . ?
C9A C23A C24A 115.9(3) . . ?
C9A C23A H23C 108.3 . . ?
C24A C23A H23C 108.3 . . ?
C9A C23A H23D 108.3 . . ?
C24A C23A H23D 108.3 . . ?
H23C C23A H23D 107.4 . . ?
C25A C24A C26A 108.6(3) . . ?
C25A C24A C27A 108.3(3) . . ?
C26A C24A C27A 107.4(3) . . ?
C25A C24A C23A 111.9(3) . . ?
C26A C24A C23A 108.8(3) . . ?
C27A C24A C23A 111.6(3) . . ?
C24A C25A C28A 110.8(3) . . ?
C24A C25A H25C 109.5 . . ?
C28A C25A H25C 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C28A C25A H25D 109.5 . . ?
H25C C25A H25D 108.1 . . ?
C31A C26A C24A 110.8(3) . . ?
C31A C26A H26C 109.5 . . ?
C24A C26A H26C 109.5 . . ?
C31A C26A H26D 109.5 . . ?
C24A C26A H26D 109.5 . . ?
H26C C26A H26D 108.1 . . ?
C30A C27A C24A 111.2(3) . . ?
C30A C27A H27C 109.4 . . ?
C24A C27A H27C 109.4 . . ?
C30A C27A H27D 109.4 . . ?
C24A C27A H27D 109.4 . . ?
H27C C27A H27D 108.0 . . ?
C29A C28A C32A 109.1(3) . . ?
C29A C28A C25A 110.1(3) . . ?
C32A C28A C25A 109.2(3) . . ?
C29A C28A H28A 109.5 . . ?
C32A C28A H28A 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C30A C29A C28A 108.9(3) . . ?
C30A C29A H29C 109.9 . . ?
C28A C29A H29C 109.9 . . ?
C30A C29A H29D 109.9 . . ?
C28A C29A H29D 109.9 . . ?
H29C C29A H29D 108.3 . . ?
C29A C30A C27A 109.8(3) . . ?
C29A C30A C33A 110.1(3) . . ?
C27A C30A C33A 109.2(3) . . ?
C29A C30A H30A 109.2 . . ?
C27A C30A H30A 109.2 . . ?
C33A C30A H30A 109.2 . . ?
O1A C31A C32A 111.3(3) . . ?
O1A C31A C33A 107.3(3) . . ?
C32A C31A C33A 109.6(3) . . ?
O1A C31A C26A 109.6(3) . . ?
C32A C31A C26A 109.7(3) . . ?
C33A C31A C26A 109.3(3) . . ?
C31A C32A C28A 109.6(3) . . ?
C31A C32A H32C 109.8 . . ?
C28A C32A H32C 109.8 . . ?
C31A C32A H32D 109.8 . . ?
C28A C32A H32D 109.8 . . ?
H32C C32A H32D 108.2 . . ?
C31A C33A C30A 108.7(3) . . ?
C31A C33A H33C 110.0 . . ?
C30A C33A H33C 109.9 . . ?
C31A C33A H33D 109.9 . . ?
C30A C33A H33D 109.9 . . ?
H33C C33A H33D 108.3 . . ?
O2 C34 C35 117.1(11) . . ?
O2 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
O2 C34 H34B 108.1 . . ?
C35 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O3 H31 122(5) . . ?
O3 C36 C37 120.0(8) . . ?
O3 C36 H36A 107.4 . . ?
C37 C36 H36A 107.5 . . ?
O3 C36 H36B 107.4 . . ?
C37 C36 H36B 107.0 . . ?
H36A C36 H36B 106.9 . . ?
C36 C37 H37A 111.6 . . ?
C36 C37 H37B 112.3 . . ?
H37A C37 H37B 106.9 . . ?
C36 C37 H37C 111.5 . . ?
H37A C37 H37C 107.1 . . ?
H37B C37 H37C 107.2 . . ?
H4 O4 H41 115(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
C7 N1 N2 C9 0.0(4) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
Cl1 C1 C2 C3 177.5(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 Cl2 169.5(3) . . . . ?
C2 C3 C4 C5 3.8(5) . . . . ?
Cl2 C3 C4 C5 -166.5(3) . . . . ?
C2 C3 C4 C7 -177.6(3) . . . . ?
Cl2 C3 C4 C7 12.1(5) . . . . ?
C3 C4 C5 C6 -3.5(5) . . . . ?
C7 C4 C5 C6 177.8(3) . . . . ?
C3 C4 C5 Cl21 164.1(3) . . . . ?
C7 C4 C5 Cl21 -14.6(5) . . . . ?
C2 C1 C6 C5 2.5(6) . . . . ?
Cl1 C1 C6 C5 -177.3(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
Cl21 C5 C6 C1 -167.9(3) . . . . ?
N2 N1 C7 C8 0.2(4) . . . . ?
N2 N1 C7 C4 -172.3(3) . . . . ?
C3 C4 C7 N1 -98.6(5) . . . . ?
C5 C4 C7 N1 80.0(5) . . . . ?
C3 C4 C7 C8 90.8(5) . . . . ?
C5 C4 C7 C8 -90.6(5) . . . . ?
N1 C7 C8 C9 -0.3(4) . . . . ?
C4 C7 C8 C9 171.0(4) . . . . ?
N1 C7 C8 C10 -174.3(4) . . . . ?
C4 C7 C8 C10 -3.0(7) . . . . ?
N1 N2 C9 C8 -0.2(5) . . . . ?
N1 N2 C9 C23 174.9(3) . . . . ?
C7 C8 C9 N2 0.3(4) . . . . ?
C10 C8 C9 N2 174.6(4) . . . . ?
C7 C8 C9 C23 -174.0(4) . . . . ?
C10 C8 C9 C23 0.3(7) . . . . ?
C9 C8 C10 C11 -139.4(4) . . . . ?
C7 C8 C10 C11 33.4(6) . . . . ?
C9 C8 C10 C17 91.4(5) . . . . ?
C7 C8 C10 C17 -95.8(5) . . . . ?
C8 C10 C11 C12 73.3(4) . . . . ?
C17 C10 C11 C12 -155.7(3) . . . . ?
C8 C10 C11 C16 -102.9(4) . . . . ?
C17 C10 C11 C16 28.1(4) . . . . ?
C16 C11 C12 C13 0.5(5) . . . . ?
C10 C11 C12 C13 -175.9(3) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C12 C13 C14 F1 177.8(3) . . . . ?
F1 C14 C15 C16 -178.2(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C12 C11 C16 C15 -0.9(5) . . . . ?
C10 C11 C16 C15 175.4(3) . . . . ?
C8 C10 C17 C22 20.9(5) . . . . ?
C11 C10 C17 C22 -108.3(4) . . . . ?
C8 C10 C17 C18 -161.4(3) . . . . ?
C11 C10 C17 C18 69.5(4) . . . . ?
C22 C17 C18 C19 0.7(6) . . . . ?
C10 C17 C18 C19 -177.2(4) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 -0.6(11) . . . . ?
C18 C19 C20 F2 179.6(4) . . . . ?
C19 C20 C21 C22 0.3(10) . . . . ?
F2 C20 C21 C22 -179.9(5) . . . . ?
C18 C17 C22 C21 -1.0(7) . . . . ?
C10 C17 C22 C21 176.8(4) . . . . ?
C20 C21 C22 C17 0.5(8) . . . . ?
N2 C9 C23 C24 74.8(5) . . . . ?
C8 C9 C23 C24 -111.5(5) . . . . ?
C9 C23 C24 C27 64.2(4) . . . . ?
C9 C23 C24 C25 -57.9(4) . . . . ?
C9 C23 C24 C26 -175.8(3) . . . . ?
C27 C24 C25 C28 58.3(4) . . . . ?
C26 C24 C25 C28 -58.5(4) . . . . ?
C23 C24 C25 C28 -177.2(3) . . . . ?
C27 C24 C26 C31 -58.2(4) . . . . ?
C25 C24 C26 C31 58.5(4) . . . . ?
C23 C24 C26 C31 179.2(3) . . . . ?
C25 C24 C27 C30 -58.4(4) . . . . ?
C26 C24 C27 C30 57.5(4) . . . . ?
C23 C24 C27 C30 177.6(3) . . . . ?
C24 C25 C28 C33 -60.2(4) . . . . ?
C24 C25 C28 C29 61.0(4) . . . . ?
C25 C28 C29 C31 -60.3(4) . . . . ?
C33 C28 C29 C31 60.5(4) . . . . ?
C24 C27 C30 C33 60.5(4) . . . . ?
C24 C27 C30 C32 -59.5(4) . . . . ?
C24 C26 C31 O1 -178.6(3) . . . . ?
C24 C26 C31 C29 -60.5(4) . . . . ?
C24 C26 C31 C32 59.7(3) . . . . ?
C28 C29 C31 O1 179.3(3) . . . . ?
C28 C29 C31 C26 60.0(4) . . . . ?
C28 C29 C31 C32 -60.2(4) . . . . ?
O1 C31 C32 C30 179.8(3) . . . . ?
C26 C31 C32 C30 -59.2(4) . . . . ?
C29 C31 C32 C30 61.0(4) . . . . ?
C27 C30 C32 C31 59.5(4) . . . . ?
C33 C30 C32 C31 -61.1(5) . . . . ?
C25 C28 C33 C30 59.9(4) . . . . ?
C29 C28 C33 C30 -60.7(4) . . . . ?
C27 C30 C33 C28 -60.2(4) . . . . ?
C32 C30 C33 C28 60.5(4) . . . . ?
C7A N1A N2A C9A 0.4(4) . . . . ?
C6A C1A C2A C3A -4.4(6) . . . . ?
Cl1A C1A C2A C3A 174.0(3) . . . . ?
C1A C2A C3A C4A 0.4(6) . . . . ?
C1A C2A C3A Cl3 -179.9(3) . . . . ?
C2A C3A C4A C5A 3.7(5) . . . . ?
Cl3 C3A C4A C5A -176.0(3) . . . . ?
C2A C3A C4A C7A -175.1(3) . . . . ?
Cl3 C3A C4A C7A 5.2(5) . . . . ?
C3A C4A C5A C6A -4.2(6) . . . . ?
C7A C4A C5A C6A 174.7(4) . . . . ?
C3A C4A C5A Cl31 165.7(3) . . . . ?
C7A C4A C5A Cl31 -15.4(5) . . . . ?
C2A C1A C6A C5A 4.0(7) . . . . ?
Cl1A C1A C6A C5A -174.3(3) . . . . ?
C4A C5A C6A C1A 0.4(7) . . . . ?
Cl31 C5A C6A C1A -169.6(4) . . . . ?
N2A N1A C7A C8A 0.6(4) . . . . ?
N2A N1A C7A C4A -172.2(3) . . . . ?
C3A C4A C7A N1A -93.4(4) . . . . ?
C5A C4A C7A N1A 87.8(4) . . . . ?
C3A C4A C7A C8A 95.7(5) . . . . ?
C5A C4A C7A C8A -83.1(5) . . . . ?
N1A C7A C8A C9A -1.3(4) . . . . ?
C4A C7A C8A C9A 170.3(4) . . . . ?
N1A C7A C8A C10A 172.4(4) . . . . ?
C4A C7A C8A C10A -16.0(6) . . . . ?
N1A N2A C9A C8A -1.2(4) . . . . ?
N1A N2A C9A C23A 174.8(3) . . . . ?
C7A C8A C9A N2A 1.5(4) . . . . ?
C10A C8A C9A N2A -172.5(4) . . . . ?
C7A C8A C9A C23A -174.0(3) . . . . ?
C10A C8A C9A C23A 12.0(6) . . . . ?
C9A C8A C10A C11A -152.4(4) . . . . ?
C7A C8A C10A C11A 35.2(6) . . . . ?
C9A C8A C10A C17A 77.6(5) . . . . ?
C7A C8A C10A C17A -94.9(4) . . . . ?
C8A C10A C11A C16A -101.4(4) . . . . ?
C17A C10A C11A C16A 28.5(5) . . . . ?
C8A C10A C11A C12A 76.1(5) . . . . ?
C17A C10A C11A C12A -154.0(3) . . . . ?
C16A C11A C12A C13A 1.6(6) . . . . ?
C10A C11A C12A C13A -176.0(4) . . . . ?
C11A C12A C13A C14A -0.1(6) . . . . ?
C12A C13A C14A C15A -1.8(7) . . . . ?
C12A C13A C14A F1A 178.8(4) . . . . ?
C13A C14A C15A C16A 2.1(7) . . . . ?
F1A C14A C15A C16A -178.6(4) . . . . ?
C12A C11A C16A C15A -1.4(5) . . . . ?
C10A C11A C16A C15A 176.1(3) . . . . ?
C14A C15A C16A C11A -0.4(6) . . . . ?
C8A C10A C17A C22A 15.4(6) . . . . ?
C11A C10A C17A C22A -114.9(4) . . . . ?
C8A C10A C17A C18A -164.3(3) . . . . ?
C11A C10A C17A C18A 65.4(5) . . . . ?
C22A C17A C18A C19A 0.5(6) . . . . ?
C10A C17A C18A C19A -179.8(4) . . . . ?
C17A C18A C19A C20A -0.2(7) . . . . ?
C18A C19A C20A C21A -0.1(8) . . . . ?
C18A C19A C20A F2A 180.0(4) . . . . ?
C19A C20A C21A C22A 0.0(8) . . . . ?
F2A C20A C21A C22A 180.0(5) . . . . ?
C18A C17A C22A C21A -0.5(7) . . . . ?
C10A C17A C22A C21A 179.8(4) . . . . ?
C20A C21A C22A C17A 0.3(8) . . . . ?
N2A C9A C23A C24A -80.6(4) . . . . ?
C8A C9A C23A C24A 94.5(4) . . . . ?
C9A C23A C24A C25A -61.4(4) . . . . ?
C9A C23A C24A C26A 178.5(3) . . . . ?
C9A C23A C24A C27A 60.2(4) . . . . ?
C26A C24A C25A C28A -58.7(3) . . . . ?
C27A C24A C25A C28A 57.7(4) . . . . ?
C23A C24A C25A C28A -178.9(3) . . . . ?
C25A C24A C26A C31A 58.1(3) . . . . ?
C27A C24A C26A C31A -58.9(4) . . . . ?
C23A C24A C26A C31A -179.8(3) . . . . ?
C25A C24A C27A C30A -58.1(4) . . . . ?
C26A C24A C27A C30A 59.1(4) . . . . ?
C23A C24A C27A C30A 178.3(3) . . . . ?
C24A C25A C28A C29A -59.7(4) . . . . ?
C24A C25A C28A C32A 60.1(4) . . . . ?
C32A C28A C29A C30A -60.3(4) . . . . ?
C25A C28A C29A C30A 59.5(4) . . . . ?
C28A C29A C30A C27A -59.6(4) . . . . ?
C28A C29A C30A C33A 60.7(4) . . . . ?
C24A C27A C30A C29A 59.9(3) . . . . ?
C24A C27A C30A C33A -60.9(4) . . . . ?
C24A C26A C31A O1A 178.4(3) . . . . ?
C24A C26A C31A C32A -59.2(3) . . . . ?
C24A C26A C31A C33A 61.0(4) . . . . ?
O1A C31A C32A C28A -179.1(3) . . . . ?
C33A C31A C32A C28A -60.6(4) . . . . ?
C26A C31A C32A C28A 59.5(3) . . . . ?
C29A C28A C32A C31A 60.6(4) . . . . ?
C25A C28A C32A C31A -59.7(4) . . . . ?
O1A C31A C33A C30A -179.2(3) . . . . ?
C32A C31A C33A C30A 59.8(4) . . . . ?
C26A C31A C33A C30A -60.4(4) . . . . ?
C29A C30A C33A C31A -60.3(4) . . . . ?
C27A C30A C33A C31A 60.4(4) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4

