# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1889398'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_Int_Tables_number      33
_space_group_name_Hall           'P 2c -2n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
_cell_length_a                   7.7138(7)
_cell_length_b                   25.522(2)
_cell_length_c                   16.1814(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3185.66
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N -0.3481(11) 0.5213(3) 0.5061(5)
N2 N -0.2648(10) 0.5629(3) 0.3379(5)
HN2 H -0.2753 0.5776 0.3854
N3 N -0.2630(11) 0.6763(3) 0.3930(5)
O1 O -0.3978(9) 0.5429(3) 0.6452(4)
O2 O -0.2997(10) 0.7352(3) 0.5038(5)
O3 O 0.0899(10) 0.5999(4) 0.6395(6)
C1 C -0.3794(12) 0.5087(4) 0.5827(6)
C2 C -0.3859(13) 0.4522(4) 0.5980(6)
H2 H -0.4050 0.4350 0.6479
C3 C -0.3581(13) 0.4311(4) 0.5239(7)
H3 H -0.3539 0.3954 0.5120
C4 C -0.3354(12) 0.4737(4) 0.4647(7)
C5 C -0.3049(11) 0.4690(4) 0.3813(6)
C6 C -0.2745(11) 0.5102(3) 0.3237(7)
C7 C -0.2476(12) 0.5027(3) 0.2390(6)
H7 H -0.2469 0.4707 0.2116
C8 C -0.2225(12) 0.5513(4) 0.2033(6)
H8 H -0.2004 0.5576 0.1476
C9 C -0.2358(12) 0.5888(4) 0.2646(6)
C10 C -0.2200(12) 0.6447(4) 0.2528(7)
C11 C -0.2308(13) 0.6843(4) 0.3086(7)
C12 C -0.2113(14) 0.7392(4) 0.2928(7)
H12 H -0.1871 0.7546 0.2419
C13 C -0.2340(14) 0.7642(4) 0.3637(7)
H13 H -0.2310 0.8001 0.3730
C14 C -0.2643(12) 0.7234(4) 0.4230(7)
C15 C -0.3246(13) 0.6900(4) 0.5513(6)
C16 C -0.1864(13) 0.6638(4) 0.5821(6)
H16 H -0.0764 0.6786 0.5794
C17 C -0.2091(12) 0.6152(4) 0.6174(7)
C18 C -0.0606(15) 0.5845(5) 0.6443(7)
H18 H -0.0807 0.5515 0.6665
C19 C -0.3766(12) 0.5944(4) 0.6214(6)
C20 C -0.5193(11) 0.6221(5) 0.5974(6)
H20 H -0.6302 0.6086 0.6048
C21 C -0.4935(13) 0.6712(4) 0.5614(7)
H21 H -0.5877 0.6913 0.5443
C22 C -0.3051(11) 0.4146(4) 0.3475(6)
C23 C -0.1561(12) 0.3888(4) 0.3246(7)
C24 C -0.1548(13) 0.3403(4) 0.2904(7)
C25 C -0.3112(14) 0.3155(4) 0.2731(7)
C26 C -0.4608(14) 0.3398(4) 0.2982(8)
C27 C -0.4608(12) 0.3885(4) 0.3311(7)
C28 C -0.1901(12) 0.6606(3) 0.1645(6)
C29 C -0.0265(13) 0.6662(4) 0.1299(7)
C30 C -0.0034(14) 0.6816(4) 0.0483(9)
C31 C -0.1439(19) 0.6917(5) 0.0013(7)
C32 C -0.3067(15) 0.6858(4) 0.0328(7)
C33 C -0.3283(12) 0.6719(4) 0.1128(7)
F1 F 0.0008(7) 0.4121(2) 0.3385(4)
F2 F -0.0057(8) 0.3177(2) 0.2652(5)
F3 F -0.3114(10) 0.2698(2) 0.2349(5)
F4 F -0.6142(9) 0.3158(3) 0.2815(5)
F5 F -0.6105(7) 0.4105(3) 0.3526(5)
F6 F 0.1144(8) 0.6572(3) 0.1774(5)
F7 F 0.1571(9) 0.6877(3) 0.0188(5)
F8 F -0.1238(11) 0.7073(3) -0.0780(5)
F9 F -0.4493(9) 0.6961(3) -0.0146(4)
F10 F -0.4927(7) 0.6675(2) 0.1441(4)

#END
####################################################################### 
# 
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1889399'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H16 B F12 N5 O2'
_chemical_formula_weight         849.40

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   9.9933(3)
_cell_length_b                   18.8319(7)
_cell_length_c                   21.7044(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4084.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.99(11)
_cell_measurement_reflns_used    8031
_cell_measurement_theta_min      2.4920
_cell_measurement_theta_max      22.9910

_exptl_crystal_description       sheet-like
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27817
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             8602
_reflns_number_gt                6368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.834
_reflns_Friedel_fraction_full    0.858

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0800P)²+1.0000P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2165 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8602
_refine_ls_number_parameters     553
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.010
_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
F1 F 0.9522(3) 0.51781(19) 0.44428(17) 0.0662(9) Uani 1 1 d . . . . .
F2 F 1.1506(3) 0.5279(2) 0.36161(18) 0.0839(12) Uani 1 1 d . . . . .
F3 F 1.1811(5) 0.6501(3) 0.2969(2) 0.1131(18) Uani 1 1 d . . . . .
F4 F 1.0114(8) 0.7601(3) 0.3157(2) 0.139(2) Uani 1 1 d . . . . .
F5 F 0.8147(5) 0.75069(19) 0.40067(18) 0.0853(13) Uani 1 1 d . . . . .
F6 F 0.9640(3) 0.50269(17) 0.72730(17) 0.0629(8) Uani 1 1 d . . . . .
F7 F 1.1667(3) 0.5021(2) 0.80831(18) 0.0766(11) Uani 1 1 d . . . . .
F8 F 1.2308(3) 0.6225(3) 0.87044(14) 0.0840(13) Uani 1 1 d . . . . .
F9 F 1.0916(4) 0.7425(2) 0.84969(18) 0.0861(12) Uani 1 1 d . . . . .
F10 F 0.8853(3) 0.74365(17) 0.77057(15) 0.0625(9) Uani 1 1 d . . . . .
F11 F 0.1566(4) 0.3402(3) 0.41153(17) 0.0911(13) Uani 1 1 d . . . . .
F12 F 0.2029(4) 0.26231(18) 0.4876(2) 0.0906(13) Uani 1 1 d . . . . .
O1 O 0.3034(3) 0.59734(18) 0.47732(16) 0.0460(8) Uani 1 1 d . . . . .
O2 O 0.3358(3) 0.6002(2) 0.72863(16) 0.0497(9) Uani 1 1 d . . . . .
N1 N 0.5325(4) 0.6157(2) 0.49379(18) 0.0377(9) Uani 1 1 d . . . . .
N2 N 0.7486(3) 0.62575(18) 0.58966(18) 0.0323(7) Uani 1 1 d D . . . .
H2A H 0.661(3) 0.614(2) 0.600(2) 0.039 Uiso 1 1 d D U . . .
N3 N 0.5594(3) 0.6111(2) 0.69643(18) 0.0401(9) Uani 1 1 d . . . . .
N4 N 0.3337(4) 0.3685(2) 0.48290(19) 0.0483(10) Uani 1 1 d . . . . .
N5 N 0.0941(4) 0.3730(2) 0.5129(2) 0.0507(10) Uani 1 1 d . . . . .
C1 C 0.4340(5) 0.6036(3) 0.4572(2) 0.0449(12) Uani 1 1 d . . . . .
C2 C 0.4682(6) 0.5944(3) 0.3931(3) 0.0575(14) Uani 1 1 d . . . . .
H2 H 0.4106 0.5840 0.3606 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6005(6) 0.6039(3) 0.3904(2) 0.0535(13) Uani 1 1 d . . . . .
H3 H 0.6540 0.6023 0.3554 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6450(5) 0.6177(2) 0.4546(2) 0.0392(10) Uani 1 1 d . . . . .
C5 C 0.7719(4) 0.6286(2) 0.47360(19) 0.0338(9) Uani 1 1 d . . . . .
C6 C 0.8198(4) 0.6372(2) 0.5360(2) 0.0311(9) Uani 1 1 d . . . . .
C7 C 0.9500(4) 0.6538(2) 0.5530(2) 0.0337(10) Uani 1 1 d . . . . .
H7 H 1.0201 0.6645 0.5264 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9567(4) 0.6517(2) 0.6164(2) 0.0342(10) Uani 1 1 d . . . . .
H8 H 1.0326 0.6612 0.6398 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8323(4) 0.6332(2) 0.6397(2) 0.0328(9) Uani 1 1 d . . . . .
C10 C 0.7998(4) 0.6225(2) 0.7036(2) 0.0348(10) Uani 1 1 d . . . . .
C11 C 0.6797(4) 0.6111(3) 0.7301(2) 0.0400(11) Uani 1 1 d . . . . .
C12 C 0.6521(5) 0.5986(3) 0.7953(2) 0.0496(12) Uani 1 1 d . . . . .
H12 H 0.7148 0.5952 0.8268 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5197(5) 0.5932(3) 0.8008(2) 0.0544(13) Uani 1 1 d . . . . .
H13 H 0.4707 0.5859 0.8367 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4693(5) 0.6011(3) 0.7391(2) 0.0445(12) Uani 1 1 d . . . . .
C15 C 0.3058(4) 0.6018(3) 0.6658(3) 0.0436(12) Uani 1 1 d . . . . .
C16 C 0.3143(4) 0.6656(3) 0.6338(3) 0.0450(12) Uani 1 1 d . . . . .
H16 H 0.3249 0.7083 0.6547 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3065(4) 0.6641(2) 0.5705(3) 0.0446(12) Uani 1 1 d . . . . .
H17 H 0.3119 0.7061 0.5482 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2908(4) 0.6001(3) 0.5402(2) 0.0399(11) Uani 1 1 d . . . . .
C19 C 0.2698(4) 0.5367(2) 0.5733(2) 0.0391(11) Uani 1 1 d . . . . .
C20 C 0.2774(4) 0.5394(3) 0.6367(2) 0.0406(11) Uani 1 1 d . . . . .
H20 H 0.2630 0.4985 0.6597 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8807(5) 0.6331(3) 0.4258(2) 0.0446(12) Uani 1 1 d . . . . .
C22 C 0.9673(5) 0.5782(3) 0.4143(2) 0.0442(12) Uani 1 1 d . . . . .
C23 C 1.0678(5) 0.5832(4) 0.3710(3) 0.0589(16) Uani 1 1 d . . . . .
C24 C 1.0838(7) 0.6448(4) 0.3391(3) 0.074(2) Uani 1 1 d . . . . .
C25 C 0.9974(8) 0.7005(4) 0.3482(3) 0.083(2) Uani 1 1 d . . . . .
C26 C 0.8975(6) 0.6949(3) 0.3916(3) 0.0567(15) Uani 1 1 d . . . . .
C27 C 0.9188(5) 0.6235(3) 0.74611(19) 0.0369(10) Uani 1 1 d . . . . .
C28 C 0.9942(4) 0.5623(3) 0.7565(2) 0.0429(11) Uani 1 1 d . . . . .
C29 C 1.0970(5) 0.5624(3) 0.7991(2) 0.0515(14) Uani 1 1 d . . . . .
C30 C 1.1298(5) 0.6224(4) 0.8300(2) 0.0531(15) Uani 1 1 d . . . . .
C31 C 1.0601(5) 0.6840(4) 0.8197(2) 0.0573(15) Uani 1 1 d . . . . .
C32 C 0.9545(5) 0.6834(3) 0.7785(2) 0.0434(11) Uani 1 1 d . . . . .
C33 C 0.2454(4) 0.4678(2) 0.5423(2) 0.0391(10) Uani 1 1 d . . . . .
C34 C 0.3527(5) 0.4322(3) 0.5130(2) 0.0433(11) Uani 1 1 d . . . . .
C35 C 0.4921(5) 0.4464(3) 0.5148(2) 0.0496(12) Uani 1 1 d . . . . .
H35 H 0.5344 0.4846 0.5338 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5515(5) 0.3920(3) 0.4829(3) 0.0530(13) Uani 1 1 d . . . . .
H36 H 0.6423 0.3872 0.4744 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4521(6) 0.3465(3) 0.4661(2) 0.0552(14) Uani 1 1 d . . . . .
H37 H 0.4669 0.3043 0.4449 0.066 Uiso 1 1 calc R U . . .
C38 C 0.1181(5) 0.4376(3) 0.5434(2) 0.0437(11) Uani 1 1 d . . . . .
C39 C 0.0012(4) 0.4587(3) 0.5743(3) 0.0506(13) Uani 1 1 d . . . . .
H39 H -0.0091 0.4990 0.5987 0.061 Uiso 1 1 calc R U . . .
C40 C -0.0959(6) 0.4080(3) 0.5616(3) 0.0654(16) Uani 1 1 d . . . . .
H40 H -0.1843 0.4081 0.5749 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0339(6) 0.3564(3) 0.5244(3) 0.0648(16) Uani 1 1 d . . . . .
H41 H -0.0764 0.3159 0.5096 0.078 Uiso 1 1 calc R U . . .
B1 B 0.1955(7) 0.3336(4) 0.4709(3) 0.0554(15) Uani 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 C22 1.318(6) . ?
F2 C23 1.345(7) . ?
F3 C24 1.340(7) . ?
F4 C25 1.333(9) . ?
F5 C26 1.352(7) . ?
F6 C28 1.324(6) . ?
F7 C29 1.347(6) . ?
F8 C30 1.338(6) . ?
F9 C31 1.318(7) . ?
F10 C32 1.340(6) . ?
F11 B1 1.351(7) . ?
F12 B1 1.393(8) . ?
O1 C18 1.373(6) . ?
O1 C1 1.381(6) . ?
O2 C14 1.354(6) . ?
O2 C15 1.397(6) . ?
N1 C1 1.286(6) . ?
N1 C4 1.410(6) . ?
N2 C9 1.378(6) . ?
N2 C6 1.382(6) . ?
N2 H2A 0.93(3) . ?
N3 C14 1.306(6) . ?
N3 C11 1.406(6) . ?
N4 C37 1.306(7) . ?
N4 C34 1.378(6) . ?
N4 B1 1.552(8) . ?
N5 C41 1.340(7) . ?
N5 C38 1.405(6) . ?
N5 B1 1.552(8) . ?
C1 C2 1.444(8) . ?
C2 C3 1.335(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.487(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.348(6) . ?
C5 C6 1.445(6) . ?
C5 C21 1.506(6) . ?
C6 C7 1.389(5) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.439(6) . ?
C10 C11 1.348(6) . ?
C10 C27 1.505(6) . ?
C11 C12 1.461(7) . ?
C12 C13 1.332(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.439(8) . ?
C13 H13 0.9300 . ?
C15 C20 1.363(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(7) . ?
C19 C20 1.378(7) . ?
C19 C33 1.483(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(8) . ?
C21 C26 1.391(8) . ?
C22 C23 1.378(7) . ?
C23 C24 1.361(10) . ?
C24 C25 1.372(11) . ?
C25 C26 1.377(8) . ?
C27 C32 1.377(7) . ?
C27 C28 1.395(7) . ?
C28 C29 1.383(7) . ?
C29 C30 1.353(8) . ?
C30 C31 1.371(9) . ?
C31 C32 1.383(7) . ?
C33 C38 1.394(6) . ?
C33 C34 1.415(7) . ?
C34 C35 1.420(7) . ?
C35 C36 1.371(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.363(8) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.405(7) . ?
C39 C40 1.390(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.407(9) . ?
C40 H40 0.9300 . ?
C41 H41 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
C18 O1 C1 113.4(3) . . ?
C14 O2 C15 112.0(4) . . ?
C1 N1 C4 104.1(4) . . ?
C9 N2 C6 109.7(3) . . ?
C9 N2 H2A 114(3) . . ?
C6 N2 H2A 136(3) . . ?
C14 N3 C11 102.7(4) . . ?
C37 N4 C34 106.6(5) . . ?
C37 N4 B1 128.6(5) . . ?
C34 N4 B1 124.8(4) . . ?
C41 N5 C38 106.1(5) . . ?
C41 N5 B1 128.4(5) . . ?
C38 N5 B1 125.4(4) . . ?
N1 C1 O1 123.0(5) . . ?
N1 C1 C2 115.8(5) . . ?
O1 C1 C2 121.2(4) . . ?
C3 C2 C1 105.1(5) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
C2 C3 C4 106.2(5) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
C5 C4 N1 124.7(4) . . ?
C5 C4 C3 126.5(5) . . ?
N1 C4 C3 108.8(4) . . ?
C4 C5 C6 127.9(4) . . ?
C4 C5 C21 118.5(4) . . ?
C6 C5 C21 113.6(4) . . ?
N2 C6 C7 107.1(4) . . ?
N2 C6 C5 127.0(4) . . ?
C7 C6 C5 125.8(4) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 109.2(4) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
N2 C9 C8 106.4(4) . . ?
N2 C9 C10 127.5(4) . . ?
C8 C9 C10 126.2(4) . . ?
C11 C10 C9 129.4(4) . . ?
C11 C10 C27 116.4(4) . . ?
C9 C10 C27 114.2(4) . . ?
C10 C11 N3 122.6(4) . . ?
C10 C11 C12 127.3(4) . . ?
N3 C11 C12 110.0(4) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 104.8(4) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
N3 C14 O2 124.2(5) . . ?
N3 C14 C13 115.8(4) . . ?
O2 C14 C13 120.0(4) . . ?
C20 C15 C16 121.7(5) . . ?
C20 C15 O2 118.6(4) . . ?
C16 C15 O2 119.5(4) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C18 C17 119.7(5) . . ?
O1 C18 C19 119.3(4) . . ?
C17 C18 C19 120.9(5) . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 C33 119.7(4) . . ?
C18 C19 C33 122.3(4) . . ?
C15 C20 C19 120.4(5) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C26 117.3(5) . . ?
C22 C21 C5 122.6(5) . . ?
C26 C21 C5 120.1(5) . . ?
F1 C22 C21 119.2(4) . . ?
F1 C22 C23 118.6(5) . . ?
C21 C22 C23 122.1(6) . . ?
F2 C23 C24 120.7(5) . . ?
F2 C23 C22 119.9(6) . . ?
C24 C23 C22 119.4(6) . . ?
F3 C24 C23 119.8(7) . . ?
F3 C24 C25 119.9(7) . . ?
C23 C24 C25 120.3(5) . . ?
F4 C25 C26 120.1(7) . . ?
F4 C25 C24 120.1(6) . . ?
C26 C25 C24 119.7(6) . . ?
F5 C26 C25 119.0(6) . . ?
F5 C26 C21 119.9(5) . . ?
C25 C26 C21 121.1(6) . . ?
C32 C27 C28 117.0(4) . . ?
C32 C27 C10 121.9(4) . . ?
C28 C27 C10 121.0(4) . . ?
F6 C28 C29 119.4(5) . . ?
F6 C28 C27 120.0(4) . . ?
C29 C28 C27 120.5(5) . . ?
F7 C29 C30 120.3(5) . . ?
F7 C29 C28 118.8(5) . . ?
C30 C29 C28 120.8(5) . . ?
F8 C30 C29 120.6(5) . . ?
F8 C30 C31 119.2(5) . . ?
C29 C30 C31 120.2(5) . . ?
F9 C31 C30 120.4(5) . . ?
F9 C31 C32 120.5(6) . . ?
C30 C31 C32 119.0(5) . . ?
F10 C32 C27 119.6(4) . . ?
F10 C32 C31 118.1(5) . . ?
C27 C32 C31 122.3(5) . . ?
C38 C33 C34 120.4(4) . . ?
C38 C33 C19 120.0(4) . . ?
C34 C33 C19 119.6(4) . . ?
N4 C34 C33 121.4(4) . . ?
N4 C34 C35 108.2(4) . . ?
C33 C34 C35 129.9(5) . . ?
C36 C35 C34 105.7(5) . . ?
C36 C35 H35 127.2 . . ?
C34 C35 H35 127.2 . . ?
C37 C36 C35 106.8(5) . . ?
C37 C36 H36 126.6 . . ?
C35 C36 H36 126.6 . . ?
N4 C37 C36 112.7(5) . . ?
N4 C37 H37 123.7 . . ?
C36 C37 H37 123.7 . . ?
C33 C38 C39 130.6(4) . . ?
C33 C38 N5 120.1(4) . . ?
C39 C38 N5 109.2(4) . . ?
C40 C39 C38 106.9(5) . . ?
C40 C39 H39 126.6 . . ?
C38 C39 H39 126.6 . . ?
C39 C40 C41 106.3(5) . . ?
C39 C40 H40 126.8 . . ?
C41 C40 H40 126.8 . . ?
N5 C41 C40 111.4(5) . . ?
N5 C41 H41 124.3 . . ?
C40 C41 H41 124.3 . . ?
F11 B1 F12 110.7(5) . . ?
F11 B1 N4 112.2(5) . . ?
F12 B1 N4 108.5(5) . . ?
F11 B1 N5 109.1(5) . . ?
F12 B1 N5 110.0(5) . . ?
N4 B1 N5 106.2(4) . . ?

_refine_diff_density_max         0.352
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1889400'
loop_
_audit_author_name
_audit_author_address
'Jie Su'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H23 B Cl3 F12 I2 N5 O2'
_chemical_formula_weight         1276.65

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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                   12.2174(3)
_cell_length_b                   25.6864(7)
_cell_length_c                   15.7955(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.134(3)
_cell_angle_gamma                90
_cell_volume                     4683.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    8470
_cell_measurement_theta_min      1.8600
_cell_measurement_theta_max      26.4420

_exptl_crystal_description       plate-like
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.608
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.41844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34840
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10731
_reflns_number_gt                6925
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0543P)²+5.0842P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10731
_refine_ls_number_parameters     648
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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
I1 I 0.38465(2) 0.67559(2) 0.26933(2) 0.04322(11) Uani 1 1 d . . . . .
I2 I 1.21850(3) 0.82436(2) 0.68095(2) 0.04902(12) Uani 1 1 d . . . . .
F1 F 0.4045(2) 0.43307(13) 0.2842(2) 0.0624(9) Uani 1 1 d . . . . .
F2 F 0.2576(3) 0.35263(18) 0.2595(2) 0.0922(14) Uani 1 1 d . . . . .
F3 F 0.3264(4) 0.26319(18) 0.3513(3) 0.1196(19) Uani 1 1 d . . . . .
F4 F 0.5468(4) 0.25281(14) 0.4625(3) 0.1074(16) Uani 1 1 d . . . . .
F5 F 0.6970(3) 0.33254(11) 0.4865(2) 0.0686(10) Uani 1 1 d . . . . .
F6 F 0.6587(3) 0.54407(13) 0.0475(2) 0.0718(10) Uani 1 1 d . . . . .
F7 F 0.6535(4) 0.51218(16) -0.1159(2) 0.0938(13) Uani 1 1 d . . . . .
F8 F 0.8238(3) 0.45027(14) -0.1338(2) 0.0713(10) Uani 1 1 d . . . . .
F9 F 1.0005(3) 0.42085(13) 0.0126(2) 0.0615(9) Uani 1 1 d . . . . .
F10 F 1.0052(2) 0.45202(13) 0.1755(2) 0.0607(9) Uani 1 1 d . . . . .
F11 F 0.6994(2) 0.83282(10) 0.5206(2) 0.0546(8) Uani 1 1 d . . . . .
F12 F 0.7496(2) 0.83839(11) 0.3962(2) 0.0587(9) Uani 1 1 d . . . . .
O1 O 0.8270(3) 0.53580(11) 0.65259(19) 0.0348(7) Uani 1 1 d . . . . .
O2 O 1.0020(2) 0.64360(10) 0.42577(19) 0.0265(6) Uani 1 1 d . . . . .
N1 N 0.7466(3) 0.49364(13) 0.5143(2) 0.0298(8) Uani 1 1 d . . . . .
N2 N 0.7432(3) 0.48466(12) 0.3232(2) 0.0237(7) Uani 1 1 d D . . . .
H2A H 0.775(3) 0.5095(12) 0.366(2) 0.031(12) Uiso 1 1 d D . . . .
N3 N 0.9008(3) 0.57509(12) 0.3346(2) 0.0248(8) Uani 1 1 d . . . . .
N4 N 0.6818(3) 0.75604(13) 0.4291(2) 0.0309(8) Uani 1 1 d . . . . .
N5 N 0.8753(3) 0.79063(12) 0.5209(2) 0.0297(8) Uani 1 1 d . . . . .
C1 C 0.7553(4) 0.50088(16) 0.5981(3) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.6826(4) 0.46794(18) 0.6311(3) 0.0437(12) Uani 1 1 d . . . . .
H2 H 0.6771 0.4672 0.6885 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6252(4) 0.43889(19) 0.5609(3) 0.0444(12) Uani 1 1 d . . . . .
H3 H 0.5694 0.4139 0.5594 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6650(4) 0.45303(16) 0.4872(3) 0.0332(10) Uani 1 1 d . . . . .
C5 C 0.6361(3) 0.43042(16) 0.4041(3) 0.0316(10) Uani 1 1 d . . . . .
C6 C 0.6775(3) 0.44261(16) 0.3319(3) 0.0281(9) Uani 1 1 d . . . . .
C7 C 0.6596(4) 0.41193(17) 0.2557(3) 0.0357(11) Uani 1 1 d . . . . .
H7 H 0.6183 0.3809 0.2434 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7133(4) 0.43534(17) 0.2018(3) 0.0362(11) Uani 1 1 d . . . . .
H8 H 0.7143 0.4229 0.1468 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7662(3) 0.48097(15) 0.2435(3) 0.0269(9) Uani 1 1 d . . . . .
C10 C 0.8332(3) 0.51563(15) 0.2085(3) 0.0269(9) Uani 1 1 d . . . . .
C11 C 0.8946(3) 0.55859(15) 0.2482(3) 0.0264(9) Uani 1 1 d . . . . .
C12 C 0.9624(4) 0.59212(16) 0.2124(3) 0.0343(10) Uani 1 1 d . . . . .
H12 H 0.9710 0.5894 0.1562 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0114(4) 0.62834(17) 0.2755(3) 0.0340(10) Uani 1 1 d . . . . .
H13 H 1.0606 0.6554 0.2723 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9698(3) 0.61554(15) 0.3495(3) 0.0267(9) Uani 1 1 d . . . . .
C15 C 0.9693(3) 0.62034(14) 0.4944(3) 0.0240(9) Uani 1 1 d . . . . .
C16 C 1.0199(3) 0.57333(15) 0.5295(3) 0.0281(10) Uani 1 1 d . . . . .
H16 H 1.0823 0.5604 0.5145 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9774(3) 0.54616(15) 0.5862(3) 0.0288(10) Uani 1 1 d . . . . .
H17 H 1.0101 0.5145 0.6099 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8857(4) 0.56624(15) 0.6078(3) 0.0291(10) Uani 1 1 d . . . . .
C19 C 0.8434(3) 0.61520(15) 0.5813(3) 0.0265(9) Uani 1 1 d . . . . .
H19 H 0.7864 0.6293 0.6016 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8863(3) 0.64400(15) 0.5236(3) 0.0240(9) Uani 1 1 d . . . . .
C21 C 0.8417(3) 0.69774(15) 0.4990(3) 0.0243(9) Uani 1 1 d . . . . .
C22 C 0.7281(3) 0.70507(15) 0.4443(3) 0.0266(9) Uani 1 1 d . . . . .
C23 C 0.6396(3) 0.67038(15) 0.3957(3) 0.0274(9) Uani 1 1 d . . . . .
C24 C 0.5439(3) 0.70081(16) 0.3546(3) 0.0298(10) Uani 1 1 d . . . . .
C25 C 0.5716(3) 0.75324(17) 0.3755(3) 0.0328(10) Uani 1 1 d . . . . .
C26 C 0.6477(3) 0.61273(16) 0.3856(3) 0.0324(10) Uani 1 1 d . . . . .
H26A H 0.7209 0.6042 0.3787 0.049 Uiso 1 1 calc R U . . .
H26B H 0.5860 0.6013 0.3337 0.049 Uiso 1 1 calc R U . . .
H26C H 0.6414 0.5957 0.4379 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4953(4) 0.79941(18) 0.3455(4) 0.0485(14) Uani 1 1 d . . . . .
H27A H 0.4486 0.8038 0.3834 0.073 Uiso 1 1 calc R U . . .
H27B H 0.4461 0.7944 0.2847 0.073 Uiso 1 1 calc R U . . .
H27C H 0.5421 0.8299 0.3489 0.073 Uiso 1 1 calc R U . . .
C28 C 0.9147(3) 0.73927(15) 0.5395(3) 0.0276(9) Uani 1 1 d . . . . .
C29 C 1.0320(3) 0.74097(16) 0.5989(3) 0.0280(9) Uani 1 1 d . . . . .
C30 C 1.0579(3) 0.79373(16) 0.6105(3) 0.0295(10) Uani 1 1 d . . . . .
C31 C 0.9612(4) 0.82343(16) 0.5641(3) 0.0317(10) Uani 1 1 d . . . . .
C32 C 1.1115(4) 0.69740(17) 0.6434(3) 0.0387(12) Uani 1 1 d . . . . .
H32A H 1.1706 0.7103 0.6956 0.058 Uiso 1 1 calc R U . . .
H32B H 1.1468 0.6832 0.6024 0.058 Uiso 1 1 calc R U . . .
H32C H 1.0680 0.6707 0.6607 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9485(4) 0.88100(16) 0.5594(4) 0.0454(13) Uani 1 1 d . . . . .
H33A H 0.9630 0.8936 0.5068 0.068 Uiso 1 1 calc R U . . .
H33B H 1.0030 0.8963 0.6117 0.068 Uiso 1 1 calc R U . . .
H33C H 0.8712 0.8902 0.5565 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5548(4) 0.38500(19) 0.3888(3) 0.0381(11) Uani 1 1 d . . . . .
C35 C 0.4409(4) 0.3895(2) 0.3301(3) 0.0461(13) Uani 1 1 d . . . . .
C36 C 0.3663(5) 0.3481(3) 0.3163(4) 0.0631(17) Uani 1 1 d . . . . .
C37 C 0.4004(6) 0.3032(3) 0.3614(4) 0.069(2) Uani 1 1 d . . . . .
C38 C 0.5115(7) 0.2972(2) 0.4191(4) 0.072(2) Uani 1 1 d . . . . .
C39 C 0.5884(5) 0.3385(2) 0.4310(4) 0.0540(14) Uani 1 1 d . . . . .
C40 C 0.8345(4) 0.50029(15) 0.1173(3) 0.0299(10) Uani 1 1 d . . . . .
C41 C 0.7461(4) 0.51435(18) 0.0405(3) 0.0433(12) Uani 1 1 d . . . . .
C42 C 0.7408(5) 0.4981(2) -0.0434(3) 0.0517(14) Uani 1 1 d . . . . .
C43 C 0.8274(5) 0.4667(2) -0.0524(3) 0.0474(13) Uani 1 1 d . . . . .
C44 C 0.9159(4) 0.45162(18) 0.0215(3) 0.0407(12) Uani 1 1 d . . . . .
C45 C 0.9186(4) 0.46878(18) 0.1048(3) 0.0370(11) Uani 1 1 d . . . . .
B1 B 0.7484(4) 0.80704(19) 0.4665(4) 0.0384(14) Uani 1 1 d . . . . .
Cl1 Cl 0.89115(15) 0.14902(6) 0.59698(11) 0.0702(4) Uani 1 1 d . . . . .
Cl2 Cl 1.05199(12) 0.22961(6) 0.68673(12) 0.0653(4) Uani 1 1 d . . . . .
Cl3 Cl 0.80856(12) 0.24813(6) 0.63797(12) 0.0662(4) Uani 1 1 d . . . . .
C46 C 0.9173(5) 0.2165(2) 0.6071(3) 0.0512(14) Uani 1 1 d . . . . .
H46 H 0.9168 0.2301 0.5490 0.061 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
I1 C24 2.073(4) . ?
I2 C30 2.068(4) . ?
F1 C35 1.329(6) . ?
F2 C36 1.342(7) . ?
F3 C37 1.344(6) . ?
F4 C38 1.327(7) . ?
F5 C39 1.339(6) . ?
F6 C41 1.347(5) . ?
F7 C42 1.334(6) . ?
F8 C43 1.340(5) . ?
F9 C44 1.345(5) . ?
F10 C45 1.333(5) . ?
F11 B1 1.365(7) . ?
F12 B1 1.376(6) . ?
O1 C1 1.349(5) . ?
O1 C18 1.400(5) . ?
O2 C14 1.347(5) . ?
O2 C15 1.405(5) . ?
N1 C1 1.305(5) . ?
N1 C4 1.409(5) . ?
N2 C6 1.379(5) . ?
N2 C9 1.380(5) . ?
N2 H2A 0.913(19) . ?
N3 C14 1.309(5) . ?
N3 C11 1.408(5) . ?
N4 C25 1.336(5) . ?
N4 C22 1.415(5) . ?
N4 B1 1.553(6) . ?
N5 C31 1.344(5) . ?
N5 C28 1.402(5) . ?
N5 B1 1.564(6) . ?
C1 C2 1.443(6) . ?
C2 C3 1.331(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.447(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(6) . ?
C5 C6 1.426(6) . ?
C5 C34 1.500(6) . ?
C6 C7 1.395(6) . ?
C7 C8 1.372(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.437(6) . ?
C10 C11 1.365(6) . ?
C10 C40 1.499(6) . ?
C11 C12 1.433(6) . ?
C12 C13 1.351(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.458(6) . ?
C13 H13 0.9300 . ?
C15 C20 1.385(5) . ?
C15 C16 1.387(5) . ?
C16 C17 1.366(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(6) . ?
C19 C20 1.401(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.488(5) . ?
C21 C22 1.386(5) . ?
C21 C28 1.403(6) . ?
C22 C23 1.417(5) . ?
C23 C24 1.379(5) . ?
C23 C26 1.496(5) . ?
C24 C25 1.402(6) . ?
C25 C27 1.487(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.434(5) . ?
C29 C30 1.390(6) . ?
C29 C32 1.497(6) . ?
C30 C31 1.396(6) . ?
C31 C33 1.486(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.363(7) . ?
C34 C35 1.401(7) . ?
C35 C36 1.371(7) . ?
C36 C37 1.347(9) . ?
C37 C38 1.373(9) . ?
C38 C39 1.388(8) . ?
C40 C45 1.372(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.370(7) . ?
C42 C43 1.375(7) . ?
C43 C44 1.363(7) . ?
C44 C45 1.378(6) . ?
Cl1 C46 1.760(6) . ?
Cl2 C46 1.745(6) . ?
Cl3 C46 1.757(6) . ?
C46 H46 0.9800 . ?

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
C1 O1 C18 112.5(3) . . ?
C14 O2 C15 112.8(3) . . ?
C1 N1 C4 103.2(4) . . ?
C6 N2 C9 109.6(3) . . ?
C6 N2 H2A 126(3) . . ?
C9 N2 H2A 124(3) . . ?
C14 N3 C11 103.9(3) . . ?
C25 N4 C22 108.7(3) . . ?
C25 N4 B1 125.5(3) . . ?
C22 N4 B1 125.8(3) . . ?
C31 N5 C28 109.0(3) . . ?
C31 N5 B1 125.3(3) . . ?
C28 N5 B1 125.4(3) . . ?
N1 C1 O1 124.2(4) . . ?
N1 C1 C2 115.3(4) . . ?
O1 C1 C2 120.5(4) . . ?
C3 C2 C1 104.2(4) . . ?
C3 C2 H2 127.9 . . ?
C1 C2 H2 127.9 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 N1 122.6(4) . . ?
C5 C4 C3 127.9(4) . . ?
N1 C4 C3 109.4(4) . . ?
C4 C5 C6 128.7(4) . . ?
C4 C5 C34 115.6(4) . . ?
C6 C5 C34 115.7(4) . . ?
N2 C6 C7 106.8(4) . . ?
N2 C6 C5 128.5(4) . . ?
C7 C6 C5 124.7(4) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 108.5(4) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C8 106.7(4) . . ?
N2 C9 C10 128.3(4) . . ?
C8 C9 C10 125.0(4) . . ?
C11 C10 C9 128.3(4) . . ?
C11 C10 C40 118.5(4) . . ?
C9 C10 C40 113.2(3) . . ?
C10 C11 N3 122.4(4) . . ?
C10 C11 C12 127.3(4) . . ?
N3 C11 C12 110.3(4) . . ?
C13 C12 C11 107.3(4) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 104.4(4) . . ?
C12 C13 H13 127.8 . . ?
C14 C13 H13 127.8 . . ?
N3 C14 O2 124.6(4) . . ?
N3 C14 C13 114.1(4) . . ?
O2 C14 C13 121.3(4) . . ?
C20 C15 C16 121.9(4) . . ?
C20 C15 O2 119.6(3) . . ?
C16 C15 O2 118.5(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 O1 117.6(4) . . ?
C17 C18 O1 120.7(4) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 117.1(4) . . ?
C15 C20 C21 124.4(4) . . ?
C19 C20 C21 118.5(4) . . ?
C22 C21 C28 122.5(4) . . ?
C22 C21 C20 119.7(4) . . ?
C28 C21 C20 117.5(3) . . ?
C21 C22 N4 119.6(4) . . ?
C21 C22 C23 133.0(4) . . ?
N4 C22 C23 107.3(3) . . ?
C24 C23 C22 106.1(3) . . ?
C24 C23 C26 125.9(4) . . ?
C22 C23 C26 127.9(3) . . ?
C23 C24 C25 109.3(3) . . ?
C23 C24 I1 126.8(3) . . ?
C25 C24 I1 123.8(3) . . ?
N4 C25 C24 108.5(3) . . ?
N4 C25 C27 123.7(4) . . ?
C24 C25 C27 127.8(4) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C21 119.8(3) . . ?
N5 C28 C29 108.0(3) . . ?
C21 C28 C29 132.2(4) . . ?
C30 C29 C28 104.6(3) . . ?
C30 C29 C32 125.6(4) . . ?
C28 C29 C32 129.8(4) . . ?
C29 C30 C31 110.3(3) . . ?
C29 C30 I2 125.2(3) . . ?
C31 C30 I2 124.4(3) . . ?
N5 C31 C30 108.0(3) . . ?
N5 C31 C33 123.1(4) . . ?
C30 C31 C33 128.8(4) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.0(5) . . ?
C39 C34 C5 121.7(4) . . ?
C35 C34 C5 120.3(4) . . ?
F1 C35 C36 118.7(5) . . ?
F1 C35 C34 120.8(4) . . ?
C36 C35 C34 120.4(6) . . ?
F2 C36 C37 119.7(6) . . ?
F2 C36 C35 120.0(7) . . ?
C37 C36 C35 120.3(6) . . ?
F3 C37 C36 120.8(6) . . ?
F3 C37 C38 118.2(7) . . ?
C36 C37 C38 121.0(5) . . ?
F4 C38 C37 121.5(6) . . ?
F4 C38 C39 119.7(7) . . ?
C37 C38 C39 118.7(6) . . ?
F5 C39 C34 119.7(4) . . ?
F5 C39 C38 118.8(6) . . ?
C34 C39 C38 121.4(6) . . ?
C45 C40 C41 115.8(4) . . ?
C45 C40 C10 122.5(4) . . ?
C41 C40 C10 121.6(4) . . ?
F6 C41 C42 117.7(4) . . ?
F6 C41 C40 119.2(4) . . ?
C42 C41 C40 123.0(5) . . ?
F7 C42 C41 121.3(5) . . ?
F7 C42 C43 119.7(5) . . ?
C41 C42 C43 119.0(5) . . ?
F8 C43 C44 120.0(5) . . ?
F8 C43 C42 120.0(5) . . ?
C44 C43 C42 120.0(5) . . ?
F9 C44 C43 119.9(4) . . ?
F9 C44 C45 120.7(4) . . ?
C43 C44 C45 119.4(5) . . ?
F10 C45 C40 119.8(4) . . ?
F10 C45 C44 117.4(4) . . ?
C40 C45 C44 122.8(4) . . ?
F11 B1 F12 110.1(4) . . ?
F11 B1 N4 111.4(4) . . ?
F12 B1 N4 109.2(4) . . ?
F11 B1 N5 110.2(4) . . ?
F12 B1 N5 109.3(4) . . ?
N4 B1 N5 106.5(3) . . ?
Cl2 C46 Cl3 109.3(3) . . ?
Cl2 C46 Cl1 110.8(3) . . ?
Cl3 C46 Cl1 110.4(3) . . ?
Cl2 C46 H46 108.7 . . ?
Cl3 C46 H46 108.7 . . ?
Cl1 C46 H46 108.7 . . ?

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
C4 N1 C1 O1 178.3(4) . . . . ?
C4 N1 C1 C2 -0.9(5) . . . . ?
C18 O1 C1 N1 4.2(6) . . . . ?
C18 O1 C1 C2 -176.6(4) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
O1 C1 C2 C3 -179.7(4) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 N1 C4 C5 -175.2(4) . . . . ?
C1 N1 C4 C3 1.9(5) . . . . ?
C2 C3 C4 C5 174.6(5) . . . . ?
C2 C3 C4 N1 -2.2(5) . . . . ?
N1 C4 C5 C6 -1.1(7) . . . . ?
C3 C4 C5 C6 -177.5(4) . . . . ?
N1 C4 C5 C34 175.4(4) . . . . ?
C3 C4 C5 C34 -1.1(7) . . . . ?
C9 N2 C6 C7 0.2(4) . . . . ?
C9 N2 C6 C5 178.9(4) . . . . ?
C4 C5 C6 N2 -10.4(7) . . . . ?
C34 C5 C6 N2 173.1(4) . . . . ?
C4 C5 C6 C7 168.0(4) . . . . ?
C34 C5 C6 C7 -8.5(6) . . . . ?
N2 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 -179.0(4) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C6 N2 C9 C8 0.0(4) . . . . ?
C6 N2 C9 C10 -178.7(4) . . . . ?
C7 C8 C9 N2 -0.1(5) . . . . ?
C7 C8 C9 C10 178.6(4) . . . . ?
N2 C9 C10 C11 3.9(7) . . . . ?
C8 C9 C10 C11 -174.6(4) . . . . ?
N2 C9 C10 C40 -177.2(4) . . . . ?
C8 C9 C10 C40 4.3(6) . . . . ?
C9 C10 C11 N3 0.6(6) . . . . ?
C40 C10 C11 N3 -178.3(3) . . . . ?
C9 C10 C11 C12 178.9(4) . . . . ?
C40 C10 C11 C12 0.1(6) . . . . ?
C14 N3 C11 C10 177.7(4) . . . . ?
C14 N3 C11 C12 -0.9(4) . . . . ?
C10 C11 C12 C13 -177.6(4) . . . . ?
N3 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C11 N3 C14 O2 -179.0(3) . . . . ?
C11 N3 C14 C13 0.6(4) . . . . ?
C15 O2 C14 N3 9.7(5) . . . . ?
C15 O2 C14 C13 -169.9(3) . . . . ?
C12 C13 C14 N3 -0.1(5) . . . . ?
C12 C13 C14 O2 179.5(3) . . . . ?
C14 O2 C15 C20 -112.7(4) . . . . ?
C14 O2 C15 C16 65.8(4) . . . . ?
C20 C15 C16 C17 8.3(6) . . . . ?
O2 C15 C16 C17 -170.2(3) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 -6.7(6) . . . . ?
C16 C17 C18 O1 168.8(3) . . . . ?
C1 O1 C18 C19 99.6(4) . . . . ?
C1 O1 C18 C17 -76.1(5) . . . . ?
C17 C18 C19 C20 6.3(6) . . . . ?
O1 C18 C19 C20 -169.4(3) . . . . ?
C16 C15 C20 C19 -8.6(5) . . . . ?
O2 C15 C20 C19 169.8(3) . . . . ?
C16 C15 C20 C21 170.5(4) . . . . ?
O2 C15 C20 C21 -11.1(6) . . . . ?
C18 C19 C20 C15 1.4(6) . . . . ?
C18 C19 C20 C21 -177.8(4) . . . . ?
C15 C20 C21 C22 111.7(5) . . . . ?
C19 C20 C21 C22 -69.2(5) . . . . ?
C15 C20 C21 C28 -74.0(5) . . . . ?
C19 C20 C21 C28 105.0(4) . . . . ?
C28 C21 C22 N4 -1.0(7) . . . . ?
C20 C21 C22 N4 172.9(4) . . . . ?
C28 C21 C22 C23 178.9(5) . . . . ?
C20 C21 C22 C23 -7.2(8) . . . . ?
C25 N4 C22 C21 -179.4(4) . . . . ?
B1 N4 C22 C21 1.9(7) . . . . ?
C25 N4 C22 C23 0.6(5) . . . . ?
B1 N4 C22 C23 -178.0(4) . . . . ?
C21 C22 C23 C24 179.2(5) . . . . ?
N4 C22 C23 C24 -0.9(5) . . . . ?
C21 C22 C23 C26 -4.0(8) . . . . ?
N4 C22 C23 C26 175.9(4) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C26 C23 C24 C25 -176.1(4) . . . . ?
C22 C23 C24 I1 177.9(3) . . . . ?
C26 C23 C24 I1 1.0(7) . . . . ?
C22 N4 C25 C24 -0.1(5) . . . . ?
B1 N4 C25 C24 178.5(4) . . . . ?
C22 N4 C25 C27 179.7(4) . . . . ?
B1 N4 C25 C27 -1.6(8) . . . . ?
C23 C24 C25 N4 -0.4(6) . . . . ?
I1 C24 C25 N4 -177.6(3) . . . . ?
C23 C24 C25 C27 179.7(5) . . . . ?
I1 C24 C25 C27 2.5(7) . . . . ?
C31 N5 C28 C21 -177.5(4) . . . . ?
B1 N5 C28 C21 7.9(7) . . . . ?
C31 N5 C28 C29 0.9(5) . . . . ?
B1 N5 C28 C29 -173.7(4) . . . . ?
C22 C21 C28 N5 -3.7(7) . . . . ?
C20 C21 C28 N5 -177.7(4) . . . . ?
C22 C21 C28 C29 178.4(5) . . . . ?
C20 C21 C28 C29 4.3(7) . . . . ?
N5 C28 C29 C30 -2.0(5) . . . . ?
C21 C28 C29 C30 176.2(5) . . . . ?
N5 C28 C29 C32 176.0(5) . . . . ?
C21 C28 C29 C32 -5.9(9) . . . . ?
C28 C29 C30 C31 2.4(5) . . . . ?
C32 C29 C30 C31 -175.7(4) . . . . ?
C28 C29 C30 I2 -174.9(3) . . . . ?
C32 C29 C30 I2 7.1(7) . . . . ?
C28 N5 C31 C30 0.6(5) . . . . ?
B1 N5 C31 C30 175.2(4) . . . . ?
C28 N5 C31 C33 -179.7(4) . . . . ?
B1 N5 C31 C33 -5.1(7) . . . . ?
C29 C30 C31 N5 -1.9(6) . . . . ?
I2 C30 C31 N5 175.4(3) . . . . ?
C29 C30 C31 C33 178.4(5) . . . . ?
I2 C30 C31 C33 -4.4(7) . . . . ?
C4 C5 C34 C39 -69.8(6) . . . . ?
C6 C5 C34 C39 107.2(5) . . . . ?
C4 C5 C34 C35 110.2(5) . . . . ?
C6 C5 C34 C35 -72.8(6) . . . . ?
C39 C34 C35 F1 -177.1(5) . . . . ?
C5 C34 C35 F1 2.9(7) . . . . ?
C39 C34 C35 C36 0.2(8) . . . . ?
C5 C34 C35 C36 -179.8(5) . . . . ?
F1 C35 C36 F2 -2.2(8) . . . . ?
C34 C35 C36 F2 -179.6(5) . . . . ?
F1 C35 C36 C37 179.7(5) . . . . ?
C34 C35 C36 C37 2.4(8) . . . . ?
F2 C36 C37 F3 -1.0(9) . . . . ?
C35 C36 C37 F3 177.1(5) . . . . ?
F2 C36 C37 C38 179.2(5) . . . . ?
C35 C36 C37 C38 -2.7(9) . . . . ?
F3 C37 C38 F4 1.7(9) . . . . ?
C36 C37 C38 F4 -178.5(6) . . . . ?
F3 C37 C38 C39 -179.2(5) . . . . ?
C36 C37 C38 C39 0.6(10) . . . . ?
C35 C34 C39 F5 179.0(5) . . . . ?
C5 C34 C39 F5 -1.0(8) . . . . ?
C35 C34 C39 C38 -2.4(8) . . . . ?
C5 C34 C39 C38 177.6(5) . . . . ?
F4 C38 C39 F5 -0.2(9) . . . . ?
C37 C38 C39 F5 -179.3(5) . . . . ?
F4 C38 C39 C34 -178.8(5) . . . . ?
C37 C38 C39 C34 2.0(9) . . . . ?
C11 C10 C40 C45 87.1(5) . . . . ?
C9 C10 C40 C45 -91.9(5) . . . . ?
C11 C10 C40 C41 -97.3(5) . . . . ?
C9 C10 C40 C41 83.7(5) . . . . ?
C45 C40 C41 F6 178.2(4) . . . . ?
C10 C40 C41 F6 2.3(7) . . . . ?
C45 C40 C41 C42 0.3(7) . . . . ?
C10 C40 C41 C42 -175.6(5) . . . . ?
F6 C41 C42 F7 1.5(8) . . . . ?
C40 C41 C42 F7 179.5(5) . . . . ?
F6 C41 C42 C43 -178.6(5) . . . . ?
C40 C41 C42 C43 -0.6(8) . . . . ?
F7 C42 C43 F8 -0.3(8) . . . . ?
C41 C42 C43 F8 179.8(5) . . . . ?
F7 C42 C43 C44 -179.1(5) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
F8 C43 C44 F9 1.1(7) . . . . ?
C42 C43 C44 F9 179.8(5) . . . . ?
F8 C43 C44 C45 -179.9(4) . . . . ?
C42 C43 C44 C45 -1.2(8) . . . . ?
C41 C40 C45 F10 -177.9(4) . . . . ?
C10 C40 C45 F10 -2.1(6) . . . . ?
C41 C40 C45 C44 -0.4(7) . . . . ?
C10 C40 C45 C44 175.4(4) . . . . ?
F9 C44 C45 F10 -2.6(7) . . . . ?
C43 C44 C45 F10 178.4(4) . . . . ?
F9 C44 C45 C40 179.8(4) . . . . ?
C43 C44 C45 C40 0.9(7) . . . . ?
C25 N4 B1 F11 62.9(6) . . . . ?
C22 N4 B1 F11 -118.7(5) . . . . ?
C25 N4 B1 F12 -59.0(6) . . . . ?
C22 N4 B1 F12 119.5(5) . . . . ?
C25 N4 B1 N5 -177.0(4) . . . . ?
C22 N4 B1 N5 1.5(7) . . . . ?
C31 N5 B1 F11 -59.2(6) . . . . ?
C28 N5 B1 F11 114.5(5) . . . . ?
C31 N5 B1 F12 62.0(6) . . . . ?
C28 N5 B1 F12 -124.3(5) . . . . ?
C31 N5 B1 N4 179.9(4) . . . . ?
C28 N5 B1 N4 -6.4(7) . . . . ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_3_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1896685'
loop_
_audit_author_name
_audit_author_address
Chun-Liang
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-02-12 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H36 B F12 N5 O4'
_chemical_formula_weight         1165.78

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3974(5)
_cell_length_b                   26.0855(6)
_cell_length_c                   28.6167(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.742(2)
_cell_angle_gamma                90
_cell_volume                     14176.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    179.99(16)
_cell_measurement_reflns_used    24106
_cell_measurement_theta_min      2.1200
_cell_measurement_theta_max      25.5890

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             4752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.99(16)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91201
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16259
_reflns_number_gt                11456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0688P)²+20.9487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16259
_refine_ls_number_parameters     782
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1823
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.003
_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 -0.06765(9) 0.38874(9) 0.64474(8) 0.0878(7) Uani 1 1 d . . . . .
F2 F -0.19981(10) 0.37357(13) 0.59597(9) 0.1184(10) Uani 1 1 d . . . . .
F3 F -0.22931(10) 0.29379(12) 0.53516(7) 0.1079(9) Uani 1 1 d . . . . .
F4 F -0.12519(11) 0.22770(9) 0.52347(6) 0.0879(7) Uani 1 1 d . . . . .
F5 F 0.00747(10) 0.24336(7) 0.57186(6) 0.0681(5) Uani 1 1 d . . . . .
F6 F 0.16578(10) 0.23920(7) 0.84110(6) 0.0655(5) Uani 1 1 d . . . . .
F7 F 0.14635(14) 0.16332(9) 0.90039(8) 0.0972(7) Uani 1 1 d . . . . .
F8 F 0.17454(14) 0.06474(9) 0.88033(9) 0.1008(8) Uani 1 1 d . . . . .
F9 F 0.22425(14) 0.04347(7) 0.80062(10) 0.1000(7) Uani 1 1 d . . . . .
F10 F 0.24118(12) 0.11841(7) 0.74009(7) 0.0802(6) Uani 1 1 d . . . . .
F11 F 0.51225(8) 0.18643(6) 0.60336(6) 0.0578(4) Uani 1 1 d . . . . .
F12 F 0.51467(8) 0.22544(6) 0.53322(5) 0.0529(4) Uani 1 1 d . . . . .
O1 O 0.41292(8) 0.30893(7) 0.71988(5) 0.0410(4) Uani 1 1 d . . . . .
O2 O 0.22716(9) 0.43922(6) 0.60843(7) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.15491(10) 0.37622(8) 0.63228(7) 0.0381(4) Uani 1 1 d . . . . .
N2 N 0.14730(10) 0.28298(8) 0.69326(7) 0.0382(4) Uani 1 1 d . . . . .
H2 H 0.1820 0.3008 0.6876 0.046 Uiso 1 1 calc R U . . .
N3 N 0.30325(10) 0.27555(8) 0.72738(7) 0.0374(4) Uani 1 1 d . . . . .
N4 N 0.40940(10) 0.23314(7) 0.56567(7) 0.0361(4) Uani 1 1 d . . . . .
N5 N 0.51935(9) 0.27815(8) 0.60311(7) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.16424(12) 0.41597(9) 0.60718(9) 0.0399(5) Uani 1 1 d . . . . .
C2 C 0.10131(14) 0.43491(11) 0.57525(10) 0.0489(6) Uani 1 1 d . . . . .
H2A H 0.0973 0.4632 0.5551 0.059 Uiso 1 1 calc R U . . .
C3 C 0.05049(14) 0.40246(11) 0.58131(9) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.0035 0.4035 0.5656 0.058 Uiso 1 1 calc R U . . .
C4 C 0.08252(12) 0.36526(10) 0.61710(8) 0.0407(5) Uani 1 1 d . . . . .
C5 C 0.04962(12) 0.32546(10) 0.63399(8) 0.0413(6) Uani 1 1 d . . . . .
C6 C 0.07780(12) 0.28916(10) 0.67061(8) 0.0412(5) Uani 1 1 d . . . . .
C7 C 0.03866(14) 0.25360(12) 0.69047(9) 0.0519(7) Uani 1 1 d . . . . .
H7 H -0.0099 0.2492 0.6822 0.062 Uiso 1 1 calc R U . . .
C8 C 0.08461(14) 0.22598(11) 0.72463(9) 0.0500(6) Uani 1 1 d . . . . .
H8 H 0.0722 0.1998 0.7434 0.060 Uiso 1 1 calc R U . . .
C9 C 0.15261(13) 0.24397(9) 0.72618(8) 0.0396(5) Uani 1 1 d . . . . .
C10 C 0.21585(13) 0.22355(9) 0.75564(8) 0.0396(5) Uani 1 1 d . . . . .
C11 C 0.28421(13) 0.23697(10) 0.75642(8) 0.0398(5) Uani 1 1 d . . . . .
C12 C 0.34735(14) 0.21522(11) 0.78657(9) 0.0458(6) Uani 1 1 d . . . . .
H12 H 0.3490 0.1891 0.8089 0.055 Uiso 1 1 calc R U . . .
C13 C 0.40254(14) 0.24031(11) 0.77577(9) 0.0451(6) Uani 1 1 d . . . . .
H13 H 0.4500 0.2354 0.7888 0.054 Uiso 1 1 calc R U . . .
C14 C 0.37166(12) 0.27680(10) 0.73925(8) 0.0389(5) Uani 1 1 d . . . . .
C15 C 0.37355(11) 0.34655(9) 0.69096(8) 0.0353(5) Uani 1 1 d . . . . .
C16 C 0.34209(12) 0.38444(10) 0.71261(9) 0.0418(6) Uani 1 1 d . . . . .
H16 H 0.3519 0.3874 0.7457 0.050 Uiso 1 1 calc R U . . .
C17 C 0.29620(13) 0.41786(10) 0.68530(9) 0.0435(6) Uani 1 1 d . . . . .
H17 H 0.2748 0.4440 0.6993 0.052 Uiso 1 1 calc R U . . .
C18 C 0.28284(12) 0.41146(9) 0.63644(9) 0.0386(5) Uani 1 1 d . . . . .
C19 C 0.31823(12) 0.37666(9) 0.61428(8) 0.0357(5) Uani 1 1 d . . . . .
H19 H 0.3105 0.3755 0.5811 0.043 Uiso 1 1 calc R U . . .
C20 C 0.36589(11) 0.34295(9) 0.64157(8) 0.0325(5) Uani 1 1 d . . . . .
C21 C -0.02609(13) 0.31631(12) 0.60996(9) 0.0470(6) Uani 1 1 d . . . . .
C22 C -0.08035(14) 0.34818(14) 0.61524(11) 0.0623(8) Uani 1 1 d . . . . .
C23 C -0.14877(15) 0.34055(17) 0.59027(12) 0.0753(11) Uani 1 1 d . . . . .
C24 C -0.16269(16) 0.30054(17) 0.55967(11) 0.0741(11) Uani 1 1 d . . . . .
C25 C -0.11091(18) 0.26777(15) 0.55350(10) 0.0655(9) Uani 1 1 d . . . . .
C26 C -0.04288(15) 0.27567(12) 0.57856(9) 0.0534(7) Uani 1 1 d . . . . .
C27 C 0.20387(13) 0.18127(10) 0.78858(9) 0.0438(6) Uani 1 1 d . . . . .
C28 C 0.17960(15) 0.19080(11) 0.82980(10) 0.0513(6) Uani 1 1 d . . . . .
C29 C 0.16919(18) 0.15207(13) 0.86037(11) 0.0647(8) Uani 1 1 d . . . . .
C30 C 0.18320(19) 0.10234(13) 0.85024(13) 0.0688(9) Uani 1 1 d . . . . .
C31 C 0.20752(19) 0.09159(11) 0.80942(14) 0.0684(9) Uani 1 1 d . . . . .
C32 C 0.21710(16) 0.13053(11) 0.77948(11) 0.0555(7) Uani 1 1 d . . . . .
C33 C 0.40592(11) 0.30570(9) 0.61816(7) 0.0317(5) Uani 1 1 d . . . . .
C34 C 0.37158(11) 0.26517(9) 0.59089(8) 0.0332(5) Uani 1 1 d . . . . .
C35 C 0.29978(12) 0.24911(9) 0.58045(8) 0.0352(5) Uani 1 1 d . . . . .
C36 C 0.23898(12) 0.26768(11) 0.60034(9) 0.0450(6) Uani 1 1 d . . . . .
H36A H 0.2216 0.2992 0.5849 0.068 Uiso 1 1 calc R U . . .
H36B H 0.2539 0.2734 0.6340 0.068 Uiso 1 1 calc R U . . .
H36C H 0.2022 0.2424 0.5949 0.068 Uiso 1 1 calc R U . . .
C37 C 0.29577(12) 0.20908(9) 0.54805(8) 0.0373(5) Uani 1 1 d . . . . .
C38 C 0.36410(13) 0.20020(9) 0.53966(8) 0.0387(5) Uani 1 1 d . . . . .
C39 C 0.38504(15) 0.16076(11) 0.50755(10) 0.0520(7) Uani 1 1 d . . . . .
H39A H 0.4021 0.1774 0.4822 0.078 Uiso 1 1 calc R U . . .
H39B H 0.3450 0.1400 0.4943 0.078 Uiso 1 1 calc R U . . .
H39C H 0.4215 0.1395 0.5254 0.078 Uiso 1 1 calc R U . . .
C40 C 0.23446(13) 0.18038(9) 0.52810(8) 0.0397(5) Uani 1 1 d . . . . .
C41 C 0.18108(13) 0.15670(10) 0.51410(8) 0.0409(5) Uani 1 1 d . . . . .
C42 C 0.11526(13) 0.13058(10) 0.49889(8) 0.0425(6) Uani 1 1 d . . . . .
C43 C 0.05241(14) 0.15584(12) 0.49981(10) 0.0528(7) Uani 1 1 d . . . . .
H43 H 0.0537 0.1900 0.5094 0.063 Uiso 1 1 calc R U . . .
C44 C -0.01161(16) 0.13164(15) 0.48689(11) 0.0683(9) Uani 1 1 d . . . . .
H44 H -0.0530 0.1492 0.4880 0.082 Uiso 1 1 calc R U . . .
C46 C 0.0472(2) 0.05571(13) 0.47023(13) 0.0740(10) Uani 1 1 d . . . . .
H46 H 0.0452 0.0220 0.4595 0.089 Uiso 1 1 calc R U . . .
C47 C 0.11209(16) 0.07998(11) 0.48404(10) 0.0543(7) Uani 1 1 d . . . . .
H47 H 0.1534 0.0622 0.4833 0.065 Uiso 1 1 calc R U . . .
C48 C -0.01404(18) 0.08177(16) 0.47242(13) 0.0749(11) Uani 1 1 d D . . . .
C51 C 0.47868(11) 0.31358(9) 0.62266(8) 0.0334(5) Uani 1 1 d . . . . .
C52 C 0.52389(12) 0.35339(10) 0.64473(8) 0.0385(5) Uani 1 1 d . . . . .
C53 C 0.50775(14) 0.40122(11) 0.66826(10) 0.0495(6) Uani 1 1 d . . . . .
H53A H 0.5006 0.3935 0.6997 0.074 Uiso 1 1 calc R U . . .
H53B H 0.4658 0.4164 0.6499 0.074 Uiso 1 1 calc R U . . .
H53C H 0.5463 0.4247 0.6704 0.074 Uiso 1 1 calc R U . . .
C54 C 0.59119(12) 0.33961(10) 0.63885(8) 0.0411(5) Uani 1 1 d . . . . .
C55 C 0.58656(12) 0.29372(11) 0.61310(8) 0.0410(6) Uani 1 1 d . . . . .
C56 C 0.64595(13) 0.26517(13) 0.59892(10) 0.0541(7) Uani 1 1 d . . . . .
H56A H 0.6417 0.2293 0.6053 0.081 Uiso 1 1 calc R U . . .
H56B H 0.6899 0.2778 0.6169 0.081 Uiso 1 1 calc R U . . .
H56C H 0.6444 0.2701 0.5655 0.081 Uiso 1 1 calc R U . . .
C57 C 0.65516(13) 0.36653(12) 0.65754(9) 0.0471(6) Uani 1 1 d . . . . .
C58 C 0.70792(13) 0.38811(13) 0.67580(9) 0.0520(7) Uani 1 1 d D . . . .
O49A O -0.0804(4) 0.0586(4) 0.4623(4) 0.087(3) Uani 0.636(18) 1 d D . P A 1
C50A C -0.1429(6) 0.0849(6) 0.4660(5) 0.102(4) Uani 0.636(18) 1 d D U P A 1
H50A H -0.1396 0.0964 0.4983 0.152 Uiso 0.636(18) 1 calc R U P A 1
H50B H -0.1825 0.0623 0.4574 0.152 Uiso 0.636(18) 1 calc R U P A 1
H50C H -0.1491 0.1140 0.4450 0.152 Uiso 0.636(18) 1 calc R U P A 1
O49B O -0.0629(7) 0.0438(6) 0.4518(7) 0.087(3) Uani 0.364(18) 1 d D . P A 2
C50B C -0.1299(11) 0.0627(11) 0.4560(10) 0.102(4) Uani 0.364(18) 1 d D . P A 2
H50D H -0.1294 0.0711 0.4887 0.152 Uiso 0.364(18) 1 calc R U P A 2
H50E H -0.1650 0.0370 0.4453 0.152 Uiso 0.364(18) 1 calc R U P A 2
H50F H -0.1407 0.0929 0.4367 0.152 Uiso 0.364(18) 1 calc R U P A 2
C59A C 0.76556(15) 0.41933(12) 0.70197(13) 0.0438(11) Uani 0.602(2) 1 d DG . P
B 1
C60A C 0.76110(15) 0.47249(12) 0.70273(13) 0.0584(12) Uani 0.602(2) 1 d G . P B
1
H60A H 0.7220 0.4890 0.6849 0.070 Uiso 0.602(2) 1 calc R U P B 1
C61A C 0.81511(17) 0.50098(9) 0.73018(13) 0.0627(12) Uani 0.602(2) 1 d G . P B
1
H61A H 0.8121 0.5366 0.7307 0.075 Uiso 0.602(2) 1 calc R U P B 1
C62A C 0.87359(14) 0.47630(11) 0.75688(11) 0.0532(11) Uani 0.602(2) 1 d DG . P
B 1
C63A C 0.87806(13) 0.42314(12) 0.75612(11) 0.0540(10) Uani 0.602(2) 1 d G . P B
1
H63A H 0.9172 0.4066 0.7740 0.065 Uiso 0.602(2) 1 calc R U P B 1
C64A C 0.82404(16) 0.39465(9) 0.72867(12) 0.0510(11) Uani 0.602(2) 1 d G . P B
1
H64A H 0.8270 0.3591 0.7282 0.061 Uiso 0.602(2) 1 calc R U P B 1
O65A O 0.9223(2) 0.50838(16) 0.78342(13) 0.0732(9) Uani 0.602(2) 1 d D . P B 1
C66A C 0.9818(7) 0.4837(4) 0.8161(4) 0.075(2) Uani 0.602(2) 1 d D U P B 1
H66A H 0.9640 0.4598 0.8363 0.112 Uiso 0.602(2) 1 calc R U P B 1
H66B H 1.0094 0.5094 0.8355 0.112 Uiso 0.602(2) 1 calc R U P B 1
H66C H 1.0107 0.4659 0.7979 0.112 Uiso 0.602(2) 1 calc R U P B 1
C59B C 0.7763(2) 0.4032(2) 0.7013(2) 0.0438(11) Uani 0.398(2) 1 d DG . P B 2
C60B C 0.7851(2) 0.4537(2) 0.7170(2) 0.0584(12) Uani 0.398(2) 1 d G . P B 2
H60B H 0.7486 0.4771 0.7084 0.070 Uiso 0.398(2) 1 calc R U P B 2
C61B C 0.8484(3) 0.46909(16) 0.7456(2) 0.0627(12) Uani 0.398(2) 1 d G . P B 2
H61B H 0.8543 0.5028 0.7562 0.075 Uiso 0.398(2) 1 calc R U P B 2
C62B C 0.9030(2) 0.43405(19) 0.75855(18) 0.0532(11) Uani 0.398(2) 1 d DG . P B
2
C63B C 0.8942(2) 0.38360(17) 0.74282(18) 0.0540(10) Uani 0.398(2) 1 d G . P B 2
H63B H 0.9307 0.3602 0.7515 0.065 Uiso 0.398(2) 1 calc R U P B 2
C64B C 0.8309(3) 0.36819(16) 0.71418(19) 0.0510(11) Uani 0.398(2) 1 d G . P B 2
H64B H 0.8250 0.3344 0.7037 0.061 Uiso 0.398(2) 1 calc R U P B 2
O65B O 0.9669(3) 0.4449(2) 0.7867(2) 0.0732(9) Uani 0.398(2) 1 d D . P B 2
C66B C 0.9698(12) 0.4968(6) 0.8058(7) 0.075(2) Uani 0.398(2) 1 d D . P B 2
H66D H 0.9557 0.5207 0.7801 0.112 Uiso 0.398(2) 1 calc R U P B 2
H66E H 1.0171 0.5044 0.8220 0.112 Uiso 0.398(2) 1 calc R U P B 2
H66F H 0.9387 0.4995 0.8278 0.112 Uiso 0.398(2) 1 calc R U P B 2
B1 B 0.49050(15) 0.22977(12) 0.57538(10) 0.0411(6) Uani 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 C22 1.345(4) . ?
F2 C23 1.347(4) . ?
F3 C24 1.350(3) . ?
F4 C25 1.346(4) . ?
F5 C26 1.333(4) . ?
F6 C28 1.344(3) . ?
F7 C29 1.342(4) . ?
F8 C30 1.338(4) . ?
F9 C31 1.333(4) . ?
F10 C32 1.343(3) . ?
F11 B1 1.400(3) . ?
F12 B1 1.385(3) . ?
O1 C14 1.353(3) . ?
O1 C15 1.405(3) . ?
O2 C1 1.357(3) . ?
O2 C18 1.407(3) . ?
N1 C1 1.295(3) . ?
N1 C4 1.412(3) . ?
N2 C9 1.376(3) . ?
N2 C6 1.381(3) . ?
N2 H2 0.8600 . ?
N3 C14 1.302(3) . ?
N3 C11 1.402(3) . ?
N4 C38 1.341(3) . ?
N4 C34 1.404(3) . ?
N4 B1 1.543(3) . ?
N5 C55 1.340(3) . ?
N5 C51 1.403(3) . ?
N5 B1 1.535(4) . ?
C1 C2 1.454(4) . ?
C2 C3 1.337(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.455(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(4) . ?
C5 C6 1.436(4) . ?
C5 C21 1.509(3) . ?
C6 C7 1.391(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.442(4) . ?
C10 C11 1.367(3) . ?
C10 C27 1.499(3) . ?
C11 C12 1.462(4) . ?
C12 C13 1.343(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.450(4) . ?
C13 H13 0.9300 . ?
C15 C16 1.374(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.371(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9300 . ?
C20 C33 1.486(3) . ?
C21 C22 1.373(4) . ?
C21 C26 1.385(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.354(5) . ?
C24 C25 1.357(5) . ?
C25 C26 1.383(4) . ?
C27 C28 1.379(4) . ?
C27 C32 1.383(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.369(5) . ?
C30 C31 1.375(5) . ?
C31 C32 1.366(4) . ?
C33 C34 1.399(3) . ?
C33 C51 1.406(3) . ?
C34 C35 1.427(3) . ?
C35 C37 1.388(3) . ?
C35 C36 1.491(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.413(3) . ?
C37 C40 1.423(3) . ?
C38 C39 1.490(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.202(3) . ?
C41 C42 1.434(3) . ?
C42 C47 1.384(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.375(4) . ?
C43 H43 0.9300 . ?
C44 C48 1.363(5) . ?
C44 H44 0.9300 . ?
C46 C48 1.382(5) . ?
C46 C47 1.392(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 O49A 1.398(7) . ?
C48 O49B 1.413(12) . ?
C51 C52 1.422(3) . ?
C52 C54 1.397(3) . ?
C52 C53 1.481(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.399(4) . ?
C54 C57 1.431(3) . ?
C55 C56 1.496(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.191(4) . ?
C58 C59B 1.433(4) . ?
C58 C59A 1.461(3) . ?
O49A C50A 1.417(8) . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
O49B C50B 1.417(14) . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9300 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9300 . ?
C62A O65A 1.371(4) . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9300 . ?
C64A H64A 0.9300 . ?
O65A C66A 1.477(8) . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9300 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9300 . ?
C62B O65B 1.363(6) . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9300 . ?
C64B H64B 0.9300 . ?
O65B C66B 1.458(16) . ?
C66B H66D 0.9600 . ?
C66B H66E 0.9600 . ?
C66B H66F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 C15 112.22(17) . . ?
C1 O2 C18 111.54(18) . . ?
C1 N1 C4 103.5(2) . . ?
C9 N2 C6 109.7(2) . . ?
C9 N2 H2 125.1 . . ?
C6 N2 H2 125.1 . . ?
C14 N3 C11 103.9(2) . . ?
C38 N4 C34 108.34(19) . . ?
C38 N4 B1 126.3(2) . . ?
C34 N4 B1 124.15(19) . . ?
C55 N5 C51 108.5(2) . . ?
C55 N5 B1 126.6(2) . . ?
C51 N5 B1 124.92(19) . . ?
N1 C1 O2 124.7(2) . . ?
N1 C1 C2 115.2(2) . . ?
O2 C1 C2 120.0(2) . . ?
C3 C2 C1 104.5(2) . . ?
C3 C2 H2A 127.8 . . ?
C1 C2 H2A 127.8 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C5 C4 N1 123.7(2) . . ?
C5 C4 C3 126.6(2) . . ?
N1 C4 C3 109.7(2) . . ?
C4 C5 C6 128.9(2) . . ?
C4 C5 C21 116.3(2) . . ?
C6 C5 C21 114.8(2) . . ?
N2 C6 C7 107.0(2) . . ?
N2 C6 C5 127.6(2) . . ?
C7 C6 C5 125.4(2) . . ?
C8 C7 C6 108.0(2) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 C9 108.5(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C8 106.8(2) . . ?
N2 C9 C10 127.6(2) . . ?
C8 C9 C10 125.6(2) . . ?
C11 C10 C9 128.5(2) . . ?
C11 C10 C27 116.9(2) . . ?
C9 C10 C27 114.7(2) . . ?
C10 C11 N3 123.1(2) . . ?
C10 C11 C12 127.1(2) . . ?
N3 C11 C12 109.8(2) . . ?
C13 C12 C11 106.6(2) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 104.7(2) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
N3 C14 O1 124.4(2) . . ?
N3 C14 C13 114.9(2) . . ?
O1 C14 C13 120.7(2) . . ?
C16 C15 C20 122.7(2) . . ?
C16 C15 O1 118.4(2) . . ?
C20 C15 O1 118.9(2) . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 117.9(2) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 122.8(2) . . ?
C19 C18 O2 118.5(2) . . ?
C17 C18 O2 118.6(2) . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 116.6(2) . . ?
C15 C20 C33 122.9(2) . . ?
C19 C20 C33 120.52(19) . . ?
C22 C21 C26 116.8(3) . . ?
C22 C21 C5 123.4(3) . . ?
C26 C21 C5 119.7(2) . . ?
F1 C22 C21 119.9(2) . . ?
F1 C22 C23 118.0(3) . . ?
C21 C22 C23 122.0(3) . . ?
F2 C23 C24 121.1(3) . . ?
F2 C23 C22 119.7(3) . . ?
C24 C23 C22 119.2(3) . . ?
F3 C24 C23 118.7(4) . . ?
F3 C24 C25 120.4(3) . . ?
C23 C24 C25 120.9(3) . . ?
F4 C25 C24 120.7(3) . . ?
F4 C25 C26 119.8(3) . . ?
C24 C25 C26 119.5(3) . . ?
F5 C26 C25 118.7(3) . . ?
F5 C26 C21 119.7(2) . . ?
C25 C26 C21 121.6(3) . . ?
C28 C27 C32 116.3(2) . . ?
C28 C27 C10 121.9(2) . . ?
C32 C27 C10 121.8(2) . . ?
F6 C28 C29 118.3(3) . . ?
F6 C28 C27 119.6(2) . . ?
C29 C28 C27 122.0(3) . . ?
F7 C29 C30 120.2(3) . . ?
F7 C29 C28 119.9(3) . . ?
C30 C29 C28 120.0(3) . . ?
F8 C30 C29 120.1(3) . . ?
F8 C30 C31 120.5(3) . . ?
C29 C30 C31 119.4(3) . . ?
F9 C31 C32 120.8(3) . . ?
F9 C31 C30 119.4(3) . . ?
C32 C31 C30 119.7(3) . . ?
F10 C32 C31 117.8(3) . . ?
F10 C32 C27 119.5(3) . . ?
C31 C32 C27 122.7(3) . . ?
C34 C33 C51 121.1(2) . . ?
C34 C33 C20 120.83(19) . . ?
C51 C33 C20 118.03(19) . . ?
C33 C34 N4 119.80(19) . . ?
C33 C34 C35 132.2(2) . . ?
N4 C34 C35 107.90(19) . . ?
C37 C35 C34 106.3(2) . . ?
C37 C35 C36 123.9(2) . . ?
C34 C35 C36 129.7(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C38 108.0(2) . . ?
C35 C37 C40 126.3(2) . . ?
C38 C37 C40 125.6(2) . . ?
N4 C38 C37 109.4(2) . . ?
N4 C38 C39 123.7(2) . . ?
C37 C38 C39 126.9(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C37 175.5(3) . . ?
C40 C41 C42 176.6(3) . . ?
C47 C42 C43 118.2(3) . . ?
C47 C42 C41 121.8(3) . . ?
C43 C42 C41 119.9(2) . . ?
C44 C43 C42 121.6(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C48 C44 C43 119.6(3) . . ?
C48 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C48 C46 C47 120.0(3) . . ?
C48 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 120.1(3) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C44 C48 C46 120.4(3) . . ?
C44 C48 O49A 116.7(7) . . ?
C46 C48 O49A 122.8(7) . . ?
C44 C48 O49B 140.7(8) . . ?
C46 C48 O49B 98.5(8) . . ?
N5 C51 C33 120.2(2) . . ?
N5 C51 C52 108.20(19) . . ?
C33 C51 C52 131.6(2) . . ?
C54 C52 C51 105.4(2) . . ?
C54 C52 C53 124.1(2) . . ?
C51 C52 C53 130.5(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C55 108.8(2) . . ?
C52 C54 C57 126.1(2) . . ?
C55 C54 C57 125.1(2) . . ?
N5 C55 C54 109.1(2) . . ?
N5 C55 C56 124.1(2) . . ?
C54 C55 C56 126.8(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C54 176.0(3) . . ?
C57 C58 C59B 167.6(4) . . ?
C57 C58 C59A 171.1(3) . . ?
C48 O49A C50A 122.7(8) . . ?
O49A C50A H50A 109.5 . . ?
O49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
O49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C48 O49B C50B 105.7(14) . . ?
O49B C50B H50D 109.5 . . ?
O49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
O49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C58 121.4(2) . . ?
C64A C59A C58 118.5(2) . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
O65A C62A C63A 125.4(3) . . ?
O65A C62A C61A 114.6(3) . . ?
C63A C62A C61A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C62A O65A C66A 116.5(6) . . ?
O65A C66A H66A 109.5 . . ?
O65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
O65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B C58 117.7(4) . . ?
C64B C59B C58 122.0(4) . . ?
C61B C60B C59B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C60B C61B C62B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
O65B C62B C61B 124.9(4) . . ?
O65B C62B C63B 115.1(4) . . ?
C61B C62B C63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
C62B O65B C66B 112.1(9) . . ?
O65B C66B H66D 109.5 . . ?
O65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
O65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
F12 B1 F11 108.5(2) . . ?
F12 B1 N5 111.4(2) . . ?
F11 B1 N5 109.4(2) . . ?
F12 B1 N4 111.2(2) . . ?
F11 B1 N4 109.1(2) . . ?
N5 B1 N4 107.29(19) . . ?

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
C4 N1 C1 O2 -177.4(2) . . . . ?
C4 N1 C1 C2 1.3(3) . . . . ?
C18 O2 C1 N1 6.7(3) . . . . ?
C18 O2 C1 C2 -172.0(2) . . . . ?
N1 C1 C2 C3 -1.6(3) . . . . ?
O2 C1 C2 C3 177.2(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 N1 C4 C5 179.1(2) . . . . ?
C1 N1 C4 C3 -0.6(3) . . . . ?
C2 C3 C4 C5 179.9(2) . . . . ?
C2 C3 C4 N1 -0.4(3) . . . . ?
N1 C4 C5 C6 3.4(4) . . . . ?
C3 C4 C5 C6 -176.9(2) . . . . ?
N1 C4 C5 C21 -173.8(2) . . . . ?
C3 C4 C5 C21 5.9(4) . . . . ?
C9 N2 C6 C7 0.9(3) . . . . ?
C9 N2 C6 C5 -179.9(2) . . . . ?
C4 C5 C6 N2 -8.1(4) . . . . ?
C21 C5 C6 N2 169.1(2) . . . . ?
C4 C5 C6 C7 170.9(3) . . . . ?
C21 C5 C6 C7 -11.9(4) . . . . ?
N2 C6 C7 C8 -0.4(3) . . . . ?
C5 C6 C7 C8 -179.6(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C6 N2 C9 C8 -1.1(3) . . . . ?
C6 N2 C9 C10 176.7(2) . . . . ?
C7 C8 C9 N2 0.8(3) . . . . ?
C7 C8 C9 C10 -177.0(2) . . . . ?
N2 C9 C10 C11 -2.4(4) . . . . ?
C8 C9 C10 C11 174.9(3) . . . . ?
N2 C9 C10 C27 179.2(2) . . . . ?
C8 C9 C10 C27 -3.4(4) . . . . ?
C9 C10 C11 N3 1.3(4) . . . . ?
C27 C10 C11 N3 179.6(2) . . . . ?
C9 C10 C11 C12 -179.5(2) . . . . ?
C27 C10 C11 C12 -1.2(4) . . . . ?
C14 N3 C11 C10 179.2(2) . . . . ?
C14 N3 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 -179.2(2) . . . . ?
N3 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C11 N3 C14 O1 -180.0(2) . . . . ?
C11 N3 C14 C13 0.2(3) . . . . ?
C15 O1 C14 N3 9.6(3) . . . . ?
C15 O1 C14 C13 -170.6(2) . . . . ?
C12 C13 C14 N3 -0.1(3) . . . . ?
C12 C13 C14 O1 -180.0(2) . . . . ?
C14 O1 C15 C16 70.4(3) . . . . ?
C14 O1 C15 C20 -107.3(2) . . . . ?
C20 C15 C16 C17 5.9(3) . . . . ?
O1 C15 C16 C17 -171.8(2) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 -6.4(4) . . . . ?
C16 C17 C18 O2 169.0(2) . . . . ?
C1 O2 C18 C19 93.5(2) . . . . ?
C1 O2 C18 C17 -82.1(3) . . . . ?
C17 C18 C19 C20 5.4(3) . . . . ?
O2 C18 C19 C20 -169.92(19) . . . . ?
C16 C15 C20 C19 -6.7(3) . . . . ?
O1 C15 C20 C19 170.96(19) . . . . ?
C16 C15 C20 C33 173.0(2) . . . . ?
O1 C15 C20 C33 -9.3(3) . . . . ?
C18 C19 C20 C15 1.1(3) . . . . ?
C18 C19 C20 C33 -178.7(2) . . . . ?
C4 C5 C21 C22 -71.2(3) . . . . ?
C6 C5 C21 C22 111.2(3) . . . . ?
C4 C5 C21 C26 104.9(3) . . . . ?
C6 C5 C21 C26 -72.7(3) . . . . ?
C26 C21 C22 F1 -179.2(3) . . . . ?
C5 C21 C22 F1 -3.1(5) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
C5 C21 C22 C23 175.8(3) . . . . ?
F1 C22 C23 F2 0.3(5) . . . . ?
C21 C22 C23 F2 -178.6(3) . . . . ?
F1 C22 C23 C24 178.8(3) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
F2 C23 C24 F3 -0.8(5) . . . . ?
C22 C23 C24 F3 -179.3(3) . . . . ?
F2 C23 C24 C25 179.0(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
F3 C24 C25 F4 -0.9(5) . . . . ?
C23 C24 C25 F4 179.2(3) . . . . ?
F3 C24 C25 C26 179.3(3) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
F4 C25 C26 F5 0.7(4) . . . . ?
C24 C25 C26 F5 -179.5(3) . . . . ?
F4 C25 C26 C21 -179.7(3) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 F5 180.0(3) . . . . ?
C5 C21 C26 F5 3.7(4) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C5 C21 C26 C25 -175.9(3) . . . . ?
C11 C10 C27 C28 105.3(3) . . . . ?
C9 C10 C27 C28 -76.1(3) . . . . ?
C11 C10 C27 C32 -74.2(3) . . . . ?
C9 C10 C27 C32 104.4(3) . . . . ?
C32 C27 C28 F6 179.8(3) . . . . ?
C10 C27 C28 F6 0.3(4) . . . . ?
C32 C27 C28 C29 0.1(4) . . . . ?
C10 C27 C28 C29 -179.4(3) . . . . ?
F6 C28 C29 F7 -0.5(5) . . . . ?
C27 C28 C29 F7 179.1(3) . . . . ?
F6 C28 C29 C30 -179.5(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
F7 C29 C30 F8 -0.3(5) . . . . ?
C28 C29 C30 F8 178.6(3) . . . . ?
F7 C29 C30 C31 -179.1(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
F8 C30 C31 F9 -1.8(5) . . . . ?
C29 C30 C31 F9 177.0(3) . . . . ?
F8 C30 C31 C32 -179.0(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
F9 C31 C32 F10 2.6(5) . . . . ?
C30 C31 C32 F10 179.8(3) . . . . ?
F9 C31 C32 C27 -176.6(3) . . . . ?
C30 C31 C32 C27 0.6(5) . . . . ?
C28 C27 C32 F10 -179.7(3) . . . . ?
C10 C27 C32 F10 -0.2(4) . . . . ?
C28 C27 C32 C31 -0.5(5) . . . . ?
C10 C27 C32 C31 179.0(3) . . . . ?
C15 C20 C33 C34 112.7(2) . . . . ?
C19 C20 C33 C34 -67.6(3) . . . . ?
C15 C20 C33 C51 -69.8(3) . . . . ?
C19 C20 C33 C51 109.9(2) . . . . ?
C51 C33 C34 N4 -3.0(3) . . . . ?
C20 C33 C34 N4 174.39(19) . . . . ?
C51 C33 C34 C35 -179.6(2) . . . . ?
C20 C33 C34 C35 -2.2(4) . . . . ?
C38 N4 C34 C33 -175.2(2) . . . . ?
B1 N4 C34 C33 16.6(3) . . . . ?
C38 N4 C34 C35 2.1(2) . . . . ?
B1 N4 C34 C35 -166.1(2) . . . . ?
C33 C34 C35 C37 174.9(2) . . . . ?
N4 C34 C35 C37 -2.0(2) . . . . ?
C33 C34 C35 C36 -7.8(4) . . . . ?
N4 C34 C35 C36 175.3(2) . . . . ?
C34 C35 C37 C38 1.2(3) . . . . ?
C36 C35 C37 C38 -176.3(2) . . . . ?
C34 C35 C37 C40 178.8(2) . . . . ?
C36 C35 C37 C40 1.3(4) . . . . ?
C34 N4 C38 C37 -1.3(3) . . . . ?
B1 N4 C38 C37 166.5(2) . . . . ?
C34 N4 C38 C39 179.0(2) . . . . ?
B1 N4 C38 C39 -13.2(4) . . . . ?
C35 C37 C38 N4 0.1(3) . . . . ?
C40 C37 C38 N4 -177.6(2) . . . . ?
C35 C37 C38 C39 179.8(2) . . . . ?
C40 C37 C38 C39 2.1(4) . . . . ?
C47 C42 C43 C44 0.7(4) . . . . ?
C41 C42 C43 C44 -178.0(2) . . . . ?
C42 C43 C44 C48 -0.5(4) . . . . ?
C43 C42 C47 C46 0.4(4) . . . . ?
C41 C42 C47 C46 179.0(3) . . . . ?
C48 C46 C47 C42 -1.6(5) . . . . ?
C43 C44 C48 C46 -0.7(5) . . . . ?
C43 C44 C48 O49A 176.7(6) . . . . ?
C43 C44 C48 O49B -170.9(14) . . . . ?
C47 C46 C48 C44 1.7(5) . . . . ?
C47 C46 C48 O49A -175.4(6) . . . . ?
C47 C46 C48 O49B 175.5(9) . . . . ?
C55 N5 C51 C33 -178.6(2) . . . . ?
B1 N5 C51 C33 1.0(3) . . . . ?
C55 N5 C51 C52 1.4(2) . . . . ?
B1 N5 C51 C52 -179.0(2) . . . . ?
C34 C33 C51 N5 -5.5(3) . . . . ?
C20 C33 C51 N5 177.01(19) . . . . ?
C34 C33 C51 C52 174.4(2) . . . . ?
C20 C33 C51 C52 -3.1(4) . . . . ?
N5 C51 C52 C54 -1.7(2) . . . . ?
C33 C51 C52 C54 178.4(2) . . . . ?
N5 C51 C52 C53 176.4(2) . . . . ?
C33 C51 C52 C53 -3.5(4) . . . . ?
C51 C52 C54 C55 1.4(3) . . . . ?
C53 C52 C54 C55 -176.9(2) . . . . ?
C51 C52 C54 C57 -176.3(2) . . . . ?
C53 C52 C54 C57 5.4(4) . . . . ?
C51 N5 C55 C54 -0.5(3) . . . . ?
B1 N5 C55 C54 179.9(2) . . . . ?
C51 N5 C55 C56 178.7(2) . . . . ?
B1 N5 C55 C56 -0.8(4) . . . . ?
C52 C54 C55 N5 -0.6(3) . . . . ?
C57 C54 C55 N5 177.2(2) . . . . ?
C52 C54 C55 C56 -179.8(2) . . . . ?
C57 C54 C55 C56 -2.1(4) . . . . ?
C44 C48 O49A C50A 0.6(13) . . . . ?
C46 C48 O49A C50A 177.9(9) . . . . ?
C44 C48 O49B C50B -14(3) . . . . ?
C46 C48 O49B C50B 174.0(16) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C58 C59A C60A C61A 176.3(4) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A O65A -178.3(3) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
O65A C62A C63A C64A 178.2(4) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C58 C59A C64A C63A -176.4(3) . . . . ?
C63A C62A O65A C66A -4.3(8) . . . . ?
C61A C62A O65A C66A 174.0(7) . . . . ?
C57 C58 C59B C60B -155.8(15) . . . . ?
C57 C58 C59B C64B 18.1(19) . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
C58 C59B C60B C61B 174.0(5) . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B O65B -179.5(6) . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
O65B C62B C63B C64B 179.6(5) . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
C58 C59B C64B C63B -173.7(6) . . . . ?
C61B C62B O65B C66B 5.4(12) . . . . ?
C63B C62B O65B C66B -174.1(11) . . . . ?
C55 N5 B1 F12 -48.6(3) . . . . ?
C51 N5 B1 F12 131.9(2) . . . . ?
C55 N5 B1 F11 71.3(3) . . . . ?
C51 N5 B1 F11 -108.2(2) . . . . ?
C55 N5 B1 N4 -170.5(2) . . . . ?
C51 N5 B1 N4 10.0(3) . . . . ?
C38 N4 B1 F12 53.2(3) . . . . ?
C34 N4 B1 F12 -140.8(2) . . . . ?
C38 N4 B1 F11 -66.3(3) . . . . ?
C34 N4 B1 F11 99.7(3) . . . . ?
C38 N4 B1 N5 175.3(2) . . . . ?
C34 N4 B1 N5 -18.8(3) . . . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.049



