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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l1281a
_database_code_depnum_ccdc_archive 'CCDC 2340032'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C63 H69 N2, C H3 O3 S, 2.5(C8 Cl2 N2 O2), C7 H8, 2(C4 H10 O)'
_chemical_formula_sum            'C99 H100 Cl5 N7 O10 S'
_chemical_formula_weight         1757.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   18.0287(5)
_cell_length_b                   20.4042(5)
_cell_length_c                   26.1301(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.486(1)
_cell_angle_gamma                90
_cell_volume                     9530.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    86008
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      25.56

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0231015 -0.0302720 0.0276992 -0.0481309 -0.0011175 0.0151761
-0.0167528 -0.0385337 -0.0222005

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175269
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.270
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17722
_reflns_number_gt                12485
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0948P)²+8.6563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17722
_refine_ls_number_parameters     1360
_refine_ls_number_restraints     1307
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.101
_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
N11 N 0.17866(11) 0.21191(11) 0.50303(8) 0.0292(5) Uani 1 1 d . . . . .
N21 N 0.43487(12) 0.23753(11) 0.50173(8) 0.0269(5) Uani 1 1 d . . . . .
H21 H 0.4698(17) 0.2450(15) 0.4865(12) 0.034(8) Uiso 1 1 d . . . . .
C11 C 0.36894(14) 0.23474(12) 0.47412(9) 0.0264(5) Uani 1 1 d . . . . .
C21 C 0.29891(14) 0.23476(13) 0.49543(9) 0.0269(5) Uani 1 1 d . . . . .
C31 C 0.23488(14) 0.20163(13) 0.47306(10) 0.0276(6) Uani 1 1 d . . . . .
C41 C 0.20459(14) 0.25271(13) 0.54442(10) 0.0288(6) Uani 1 1 d . . . . .
C51 C 0.16669(16) 0.27596(13) 0.58416(11) 0.0337(6) Uani 1 1 d . . . . .
H51 H 0.116536 0.263104 0.586259 0.040 Uiso 1 1 calc R U . . .
C61 C 0.20381(16) 0.31820(13) 0.62049(11) 0.0348(6) Uani 1 1 d D . . . .
C71 C 0.27793(15) 0.33576(13) 0.61566(10) 0.0329(6) Uani 1 1 d . . . . .
H71 H 0.302944 0.365624 0.639937 0.039 Uiso 1 1 calc R U . . .
C81 C 0.31608(15) 0.31149(13) 0.57715(10) 0.0310(6) Uani 1 1 d . . . . .
H81 H 0.366327 0.324274 0.575288 0.037 Uiso 1 1 calc R U . . .
C91 C 0.27969(14) 0.26790(13) 0.54102(10) 0.0277(5) Uani 1 1 d . . . . .
C101 C 0.16275(17) 0.34397(15) 0.66450(12) 0.0485(8) Uani 1 1 d D . . . .
C111 C 0.0945(2) 0.3834(2) 0.64173(17) 0.0837(14) Uani 1 1 d D U . . .
H11A H 0.063140 0.356611 0.616358 0.126 Uiso 1 1 calc R U . . .
H11B H 0.110799 0.422789 0.624825 0.126 Uiso 1 1 calc R U . . .
H11C H 0.065545 0.396284 0.669381 0.126 Uiso 1 1 calc R U . . .
C121 C 0.1377(3) 0.2857(2) 0.69452(18) 0.109(2) Uani 1 1 d D U . . .
H12A H 0.181670 0.261143 0.710021 0.164 Uiso 1 1 calc R U . . .
H12B H 0.105599 0.257056 0.671047 0.164 Uiso 1 1 calc R U . . .
H12C H 0.109685 0.301496 0.721802 0.164 Uiso 1 1 calc R U . . .
C131 C 0.21122(19) 0.38893(17) 0.70154(12) 0.0533(9) Uani 1 1 d D U . . .
H13A H 0.182693 0.403406 0.728937 0.080 Uiso 1 1 calc R U . . .
H13B H 0.226263 0.427180 0.682675 0.080 Uiso 1 1 calc R U . . .
H13C H 0.255895 0.365118 0.716825 0.080 Uiso 1 1 calc R U . . .
C141 C 0.22185(14) 0.16051(14) 0.42626(10) 0.0302(6) Uani 1 1 d . . . . .
C151 C 0.26543(15) 0.10588(14) 0.41946(11) 0.0341(6) Uani 1 1 d . . . . .
H151 H 0.305372 0.094449 0.445304 0.041 Uiso 1 1 calc R U . . .
C161 C 0.25115(18) 0.06778(16) 0.37519(12) 0.0438(7) Uani 1 1 d . . . . .
H161 H 0.281129 0.030184 0.371636 0.053 Uiso 1 1 calc R U . . .
C171 C 0.19421(18) 0.08324(17) 0.33605(11) 0.0483(8) Uani 1 1 d D . . . .
C181 C 0.15132(19) 0.13771(19) 0.34310(12) 0.0534(9) Uani 1 1 d . . . . .
H181 H 0.111833 0.149506 0.317032 0.064 Uiso 1 1 calc R U . . .
C191 C 0.16460(17) 0.17562(17) 0.38741(12) 0.0450(7) Uani 1 1 d . . . . .
H191 H 0.133829 0.212654 0.391174 0.054 Uiso 1 1 calc R U . . .
C201 C 0.1781(2) 0.03990(19) 0.28788(13) 0.0719(11) Uani 1 1 d D . . . .
C21A C 0.2513(4) 0.0327(5) 0.2627(3) 0.091(3) Uani 0.649(13) 1 d D U P A 1
H21A H 0.290647 0.013978 0.287907 0.137 Uiso 0.649(13) 1 calc R U P A 1
H21B H 0.242210 0.003669 0.232678 0.137 Uiso 0.649(13) 1 calc R U P A 1
H21C H 0.267092 0.075851 0.251775 0.137 Uiso 0.649(13) 1 calc R U P A 1
C22A C 0.1208(6) 0.0688(5) 0.2470(3) 0.107(3) Uani 0.649(13) 1 d D U P A 1
H22A H 0.135927 0.113235 0.238705 0.161 Uiso 0.649(13) 1 calc R U P A 1
H22B H 0.117081 0.041509 0.215851 0.161 Uiso 0.649(13) 1 calc R U P A 1
H22C H 0.072035 0.070291 0.259721 0.161 Uiso 0.649(13) 1 calc R U P A 1
C23A C 0.1593(8) -0.0297(3) 0.3034(3) 0.112(4) Uani 0.649(13) 1 d D U P A 1
H23A H 0.198489 -0.045635 0.330036 0.168 Uiso 0.649(13) 1 calc R U P A 1
H23B H 0.111160 -0.029654 0.317054 0.168 Uiso 0.649(13) 1 calc R U P A 1
H23C H 0.156206 -0.058436 0.273185 0.168 Uiso 0.649(13) 1 calc R U P A 1
C21B C 0.2378(8) -0.0092(8) 0.2827(6) 0.110(7) Uani 0.351(13) 1 d D U P A 2
H21D H 0.246312 -0.035834 0.314080 0.165 Uiso 0.351(13) 1 calc R U P A 2
H21E H 0.222172 -0.037532 0.252948 0.165 Uiso 0.351(13) 1 calc R U P A 2
H21F H 0.284107 0.013583 0.277560 0.165 Uiso 0.351(13) 1 calc R U P A 2
C22B C 0.1614(13) 0.0835(7) 0.2403(4) 0.105(6) Uani 0.351(13) 1 d D U P A 2
H22D H 0.121895 0.114843 0.245646 0.158 Uiso 0.351(13) 1 calc R U P A 2
H22E H 0.206771 0.107464 0.234660 0.158 Uiso 0.351(13) 1 calc R U P A 2
H22F H 0.144836 0.056348 0.210048 0.158 Uiso 0.351(13) 1 calc R U P A 2
C23B C 0.1035(7) 0.0044(9) 0.2937(6) 0.089(5) Uani 0.351(13) 1 d D U P A 2
H23D H 0.064439 0.036912 0.297121 0.133 Uiso 0.351(13) 1 calc R U P A 2
H23E H 0.088543 -0.022803 0.263167 0.133 Uiso 0.351(13) 1 calc R U P A 2
H23F H 0.110299 -0.023488 0.324529 0.133 Uiso 0.351(13) 1 calc R U P A 2
C241 C 0.10573(14) 0.18170(13) 0.49531(10) 0.0287(6) Uani 1 1 d . . . . .
C251 C 0.10027(15) 0.11441(14) 0.48958(11) 0.0348(6) Uani 1 1 d . . . . .
H251 H 0.144024 0.087987 0.493070 0.042 Uiso 1 1 calc R U . . .
C261 C 0.03020(15) 0.08606(14) 0.47867(11) 0.0360(6) Uani 1 1 d . . . . .
H261 H 0.026394 0.039914 0.474238 0.043 Uiso 1 1 calc R U . . .
C271 C -0.03457(15) 0.12348(13) 0.47407(11) 0.0319(6) Uani 1 1 d . . . . .
C281 C -0.02748(15) 0.19077(13) 0.48191(11) 0.0325(6) Uani 1 1 d . . . . .
H281 H -0.071174 0.217110 0.480267 0.039 Uiso 1 1 calc R U . . .
C291 C 0.04260(14) 0.22014(13) 0.49213(10) 0.0295(6) Uani 1 1 d . . . . .
H291 H 0.046781 0.266216 0.496852 0.035 Uiso 1 1 calc R U . . .
C301 C -0.10866(15) 0.09011(13) 0.45995(12) 0.0334(6) Uani 1 1 d . . . . .
C311 C -0.13424(16) 0.07787(14) 0.40787(13) 0.0398(7) Uani 1 1 d . . . . .
C321 C -0.19932(18) 0.04109(15) 0.39559(14) 0.0471(8) Uani 1 1 d . . . . .
H321 H -0.217265 0.033359 0.360295 0.057 Uiso 1 1 calc R U . . .
C331 C -0.23849(17) 0.01560(14) 0.43286(15) 0.0462(8) Uani 1 1 d . . . . .
C341 C -0.21412(16) 0.03050(14) 0.48389(14) 0.0432(8) Uani 1 1 d . . . . .
H341 H -0.242228 0.015254 0.509833 0.052 Uiso 1 1 calc R U . . .
C351 C -0.14925(15) 0.06740(13) 0.49857(12) 0.0367(7) Uani 1 1 d . . . . .
C361 C -0.0923(2) 0.10282(18) 0.36533(13) 0.0536(9) Uani 1 1 d . . . . .
H36A H -0.043805 0.080652 0.367348 0.080 Uiso 1 1 calc R U . . .
H36B H -0.084454 0.150163 0.369311 0.080 Uiso 1 1 calc R U . . .
H36C H -0.121532 0.093808 0.331757 0.080 Uiso 1 1 calc R U . . .
C371 C -0.3045(2) -0.02953(18) 0.41866(19) 0.0698(12) Uani 1 1 d . . . . .
H37A H -0.286507 -0.074422 0.415114 0.105 Uiso 1 1 calc R U . . .
H37B H -0.332478 -0.015292 0.385881 0.105 Uiso 1 1 calc R U . . .
H37C H -0.337197 -0.028122 0.445790 0.105 Uiso 1 1 calc R U . . .
C381 C -0.12361(18) 0.08043(17) 0.55470(12) 0.0471(8) Uani 1 1 d . . . . .
H38A H -0.074950 0.059496 0.564673 0.071 Uiso 1 1 calc R U . . .
H38B H -0.160198 0.062497 0.575574 0.071 Uiso 1 1 calc R U . . .
H38C H -0.118956 0.127798 0.560446 0.071 Uiso 1 1 calc R U . . .
C391 C 0.37033(14) 0.23339(13) 0.41768(10) 0.0282(6) Uani 1 1 d . . . . .
C401 C 0.42054(14) 0.19253(14) 0.39699(10) 0.0320(6) Uani 1 1 d . . . . .
H401 H 0.452350 0.164465 0.419035 0.038 Uiso 1 1 calc R U . . .
C411 C 0.42439(16) 0.19255(16) 0.34452(11) 0.0380(7) Uani 1 1 d . . . . .
H411 H 0.458545 0.163955 0.330937 0.046 Uiso 1 1 calc R U . . .
C421 C 0.37958(16) 0.23329(16) 0.31137(10) 0.0394(7) Uani 1 1 d D . . . .
C431 C 0.32903(18) 0.27365(16) 0.33246(11) 0.0431(7) Uani 1 1 d . . . . .
H431 H 0.297355 0.301778 0.310374 0.052 Uiso 1 1 calc R U . . .
C441 C 0.32395(16) 0.27365(15) 0.38494(11) 0.0374(7) Uani 1 1 d . . . . .
H441 H 0.288727 0.301222 0.398438 0.045 Uiso 1 1 calc R U . . .
C451 C 0.38728(18) 0.23438(18) 0.25356(11) 0.0552(9) Uani 1 1 d D . . . .
C46A C 0.4499(4) 0.2817(4) 0.2460(2) 0.097(3) Uani 0.740(8) 1 d D U P B 3
H46A H 0.495427 0.269044 0.268490 0.145 Uiso 0.740(8) 1 calc R U P B 3
H46B H 0.459274 0.280508 0.209931 0.145 Uiso 0.740(8) 1 calc R U P B 3
H46C H 0.435348 0.326212 0.254784 0.145 Uiso 0.740(8) 1 calc R U P B 3
C47A C 0.4170(4) 0.1673(3) 0.23654(19) 0.085(2) Uani 0.740(8) 1 d D U P B 3
H47A H 0.464626 0.157223 0.257617 0.128 Uiso 0.740(8) 1 calc R U P B 3
H47B H 0.380503 0.132912 0.241175 0.128 Uiso 0.740(8) 1 calc R U P B 3
H47C H 0.424507 0.169538 0.200110 0.128 Uiso 0.740(8) 1 calc R U P B 3
C48A C 0.3153(3) 0.2489(5) 0.2213(2) 0.113(4) Uani 0.740(8) 1 d D U P B 3
H48A H 0.277825 0.216392 0.228313 0.170 Uiso 0.740(8) 1 calc R U P B 3
H48B H 0.298244 0.292754 0.229638 0.170 Uiso 0.740(8) 1 calc R U P B 3
H48C H 0.322170 0.247050 0.184785 0.170 Uiso 0.740(8) 1 calc R U P B 3
C46B C 0.3747(11) 0.3068(4) 0.2345(5) 0.083(5) Uani 0.260(8) 1 d D U P B 4
H46D H 0.326032 0.322276 0.242502 0.124 Uiso 0.260(8) 1 calc R U P B 4
H46E H 0.414405 0.334694 0.251916 0.124 Uiso 0.260(8) 1 calc R U P B 4
H46F H 0.375648 0.308651 0.197105 0.124 Uiso 0.260(8) 1 calc R U P B 4
C47B C 0.4619(7) 0.2144(11) 0.2401(6) 0.105(7) Uani 0.260(8) 1 d D U P B 4
H47D H 0.501048 0.240109 0.260509 0.157 Uiso 0.260(8) 1 calc R U P B 4
H47E H 0.469952 0.167706 0.247617 0.157 Uiso 0.260(8) 1 calc R U P B 4
H47F H 0.463676 0.222269 0.203268 0.157 Uiso 0.260(8) 1 calc R U P B 4
C48B C 0.3220(9) 0.1973(10) 0.2239(6) 0.114(8) Uani 0.260(8) 1 d D U P B 4
H48D H 0.274955 0.212845 0.234635 0.170 Uiso 0.260(8) 1 calc R U P B 4
H48E H 0.321361 0.204872 0.186802 0.170 Uiso 0.260(8) 1 calc R U P B 4
H48F H 0.327638 0.150309 0.231152 0.170 Uiso 0.260(8) 1 calc R U P B 4
C491 C 0.45548(14) 0.22891(13) 0.55612(10) 0.0275(5) Uani 1 1 d . . . . .
C501 C 0.42186(15) 0.18153(13) 0.58302(10) 0.0311(6) Uani 1 1 d . . . . .
H501 H 0.384587 0.153666 0.565584 0.037 Uiso 1 1 calc R U . . .
C511 C 0.44291(16) 0.17505(14) 0.63547(10) 0.0339(6) Uani 1 1 d . . . . .
H511 H 0.419878 0.142461 0.654041 0.041 Uiso 1 1 calc R U . . .
C521 C 0.49762(16) 0.21572(14) 0.66171(10) 0.0339(6) Uani 1 1 d . . . . .
C531 C 0.53303(16) 0.26117(14) 0.63340(10) 0.0350(6) Uani 1 1 d . . . . .
H531 H 0.571644 0.288038 0.650432 0.042 Uiso 1 1 calc R U . . .
C541 C 0.51256(15) 0.26769(13) 0.58056(10) 0.0317(6) Uani 1 1 d . . . . .
H541 H 0.537393 0.298376 0.561370 0.038 Uiso 1 1 calc R U . . .
C551 C 0.51483(17) 0.20970(14) 0.71922(10) 0.0362(6) Uani 1 1 d . . . . .
C561 C 0.57879(16) 0.17715(15) 0.74199(11) 0.0383(7) Uani 1 1 d . . . . .
C571 C 0.58922(18) 0.16825(15) 0.79544(11) 0.0410(7) Uani 1 1 d . . . . .
H571 H 0.632857 0.146213 0.810973 0.049 Uiso 1 1 calc R U . . .
C581 C 0.53820(19) 0.19043(14) 0.82629(11) 0.0407(7) Uani 1 1 d . . . . .
C591 C 0.4763(2) 0.22434(16) 0.80333(12) 0.0509(8) Uani 1 1 d . . . . .
H591 H 0.441482 0.240930 0.824392 0.061 Uiso 1 1 calc R U . . .
C601 C 0.4635(2) 0.23498(16) 0.75018(11) 0.0476(8) Uani 1 1 d . . . . .
C611 C 0.63532(18) 0.1507(2) 0.70953(13) 0.0575(9) Uani 1 1 d . . . . .
H61A H 0.610295 0.121233 0.683089 0.086 Uiso 1 1 calc R U . . .
H61B H 0.674138 0.126452 0.731571 0.086 Uiso 1 1 calc R U . . .
H61C H 0.658251 0.187094 0.692854 0.086 Uiso 1 1 calc R U . . .
C621 C 0.5468(2) 0.17625(18) 0.88365(12) 0.0565(9) Uani 1 1 d . . . . .
H62A H 0.522453 0.210956 0.901310 0.085 Uiso 1 1 calc R U . . .
H62B H 0.600104 0.174596 0.897195 0.085 Uiso 1 1 calc R U . . .
H62C H 0.523503 0.134009 0.889567 0.085 Uiso 1 1 calc R U . . .
C631 C 0.3957(3) 0.2731(2) 0.72723(15) 0.0799(14) Uani 1 1 d . . . . .
H63A H 0.369025 0.289558 0.754968 0.120 Uiso 1 1 calc R U . . .
H63B H 0.362544 0.244518 0.704442 0.120 Uiso 1 1 calc R U . . .
H63C H 0.411507 0.310152 0.707330 0.120 Uiso 1 1 calc R U . . .
Cl12 Cl 0.73428(6) 0.19654(7) 0.59234(4) 0.0838(4) Uani 1 1 d D . . . .
Cl22 Cl 0.59844(6) 0.10060(6) 0.55553(4) 0.0725(3) Uani 1 1 d D . . . .
O12 O 0.80803(12) 0.23887(12) 0.50609(11) 0.0623(7) Uani 1 1 d D . . . .
O22 O 0.57299(12) 0.09002(11) 0.44314(9) 0.0528(6) Uani 1 1 d D . . . .
N12 N 0.62101(19) 0.13840(18) 0.32464(11) 0.0674(9) Uani 1 1 d D . . . .
N22 N 0.8050(2) 0.25198(17) 0.37302(17) 0.0845(12) Uani 1 1 d D . . . .
C12 C 0.75279(15) 0.20646(15) 0.49239(12) 0.0443(8) Uani 1 1 d D . . . .
C22 C 0.70715(17) 0.17716(17) 0.52908(11) 0.0494(8) Uani 1 1 d D . . . .
C32 C 0.64960(17) 0.13773(15) 0.51356(11) 0.0436(8) Uani 1 1 d D . . . .
C42 C 0.62569(15) 0.12445(14) 0.45795(11) 0.0376(7) Uani 1 1 d D . . . .
C52 C 0.67023(15) 0.15610(13) 0.42059(10) 0.0328(6) Uani 1 1 d D . . . .
C62 C 0.72923(15) 0.19414(13) 0.43667(11) 0.0363(6) Uani 1 1 d D . . . .
C72 C 0.64381(18) 0.14589(16) 0.36710(11) 0.0444(7) Uani 1 1 d D . . . .
C82 C 0.77182(18) 0.22645(16) 0.40140(14) 0.0515(8) Uani 1 1 d D . . . .
Cl13 Cl 0.8621(3) 0.4297(3) 0.3939(2) 0.0635(9) Uani 0.600(11) 1 d D U P C 5
Cl23 Cl 0.70342(12) 0.48623(12) 0.4133(3) 0.0663(11) Uani 0.600(11) 1 d D U P C
5
O13 O 0.9351(9) 0.3625(18) 0.4861(7) 0.050(4) Uani 0.600(11) 1 d D U P C 5
O23 O 0.6710(3) 0.4567(3) 0.5168(3) 0.0522(16) Uani 0.600(11) 1 d D U P C 5
N13 N 0.7080(5) 0.3591(5) 0.6259(3) 0.083(3) Uani 0.600(11) 1 d D U P C 5
N23 N 0.9227(5) 0.2927(5) 0.6038(3) 0.058(2) Uani 0.600(11) 1 d D U P C 5
C13 C 0.8710(7) 0.3781(13) 0.4899(5) 0.036(2) Uani 0.600(11) 1 d D U P C 5
C23 C 0.8247(4) 0.4166(6) 0.4500(3) 0.039(2) Uani 0.600(11) 1 d D U P C 5
C33 C 0.7576(3) 0.4399(3) 0.4580(3) 0.0380(16) Uani 0.600(11) 1 d D U P C 5
C43 C 0.7276(3) 0.4296(3) 0.5075(3) 0.0369(15) Uani 0.600(11) 1 d D U P C 5
C53 C 0.7711(4) 0.3858(4) 0.5459(3) 0.0365(15) Uani 0.600(11) 1 d D U P C 5
C63 C 0.8387(4) 0.3634(6) 0.5384(3) 0.0331(18) Uani 0.600(11) 1 d D U P C 5
C73 C 0.7362(4) 0.3715(4) 0.5909(3) 0.0521(19) Uani 0.600(11) 1 d D U P C 5
C83 C 0.8849(5) 0.3239(5) 0.5751(3) 0.0408(19) Uani 0.600(11) 1 d D U P C 5
Cl14 Cl 0.8744(5) 0.4142(4) 0.3822(3) 0.0638(14) Uani 0.400(11) 1 d D U P C 6
Cl24 Cl 0.7100(2) 0.4717(3) 0.3830(4) 0.078(2) Uani 0.400(11) 1 d D U P C 6
O14 O 0.9318(15) 0.358(3) 0.4814(11) 0.044(5) Uani 0.400(11) 1 d D U P C 6
O24 O 0.6654(4) 0.4659(4) 0.4856(5) 0.058(3) Uani 0.400(11) 1 d D U P C 6
N14 N 0.6896(8) 0.3867(7) 0.6063(5) 0.081(4) Uani 0.400(11) 1 d D U P C 6
N24 N 0.9064(9) 0.3195(7) 0.6051(5) 0.066(4) Uani 0.400(11) 1 d D U P C 6
C14 C 0.8711(10) 0.3833(19) 0.4818(6) 0.033(3) Uani 0.400(11) 1 d D U P C 6
C24 C 0.8286(7) 0.4120(10) 0.4352(4) 0.037(3) Uani 0.400(11) 1 d D U P C 6
C34 C 0.7602(5) 0.4369(6) 0.4359(4) 0.038(2) Uani 0.400(11) 1 d D U P C 6
C44 C 0.7230(4) 0.4364(5) 0.4831(4) 0.033(2) Uani 0.400(11) 1 d D U P C 6
C54 C 0.7618(5) 0.4010(6) 0.5286(4) 0.033(2) Uani 0.400(11) 1 d D U P C 6
C64 C 0.8315(6) 0.3781(9) 0.5282(4) 0.033(3) Uani 0.400(11) 1 d D U P C 6
C74 C 0.7217(6) 0.3938(6) 0.5721(4) 0.050(3) Uani 0.400(11) 1 d D U P C 6
C84 C 0.8724(8) 0.3451(7) 0.5713(4) 0.041(3) Uani 0.400(11) 1 d D U P C 6
Cl15 Cl 0.40324(19) 0.4459(2) 0.38932(17) 0.0500(7) Uani 0.5 1 d D . P D -7
Cl25 Cl 0.51858(17) 0.56302(15) 0.38701(10) 0.0514(7) Uani 0.5 1 d D . P D -7
O15 O 0.3973(3) 0.3997(3) 0.4941(4) 0.038(2) Uani 0.5 1 d D . P D -7
O25 O 0.5907(3) 0.5961(3) 0.4900(4) 0.044(3) Uani 0.5 1 d D . P D -7
N15 N 0.6082(6) 0.5629(7) 0.6227(6) 0.068(4) Uani 0.5 1 d D . P D -7
N25 N 0.4629(4) 0.4151(3) 0.6261(3) 0.055(2) Uani 0.5 1 d D . P D -7
C15 C 0.4411(4) 0.4444(3) 0.4924(3) 0.035(3) Uani 0.5 1 d D . P D -7
C25 C 0.4541(3) 0.4762(3) 0.4437(3) 0.032(2) Uani 0.5 1 d D . P D -7
C35 C 0.5028(3) 0.5257(3) 0.4430(3) 0.036(3) Uani 0.5 1 d D . P D -7
C45 C 0.5466(3) 0.5515(3) 0.4906(3) 0.031(2) Uani 0.5 1 d D . P D -7
C55 C 0.5333(3) 0.5193(3) 0.5395(3) 0.030(2) Uani 0.5 1 d D . P D -7
C65 C 0.4846(3) 0.4697(3) 0.5405(3) 0.031(2) Uani 0.5 1 d D . P D -7
C75 C 0.5753(3) 0.5439(3) 0.5857(3) 0.041(2) Uani 0.5 1 d D . P D -7
C85 C 0.4722(4) 0.4390(4) 0.5879(3) 0.043(2) Uani 0.5 1 d D . P D -7
C16 C 0.1273(3) 0.4845(2) 0.39653(19) 0.0839(13) Uani 1 1 d . . . . .
C26 C 0.0756(2) 0.4855(2) 0.4327(2) 0.0770(12) Uani 1 1 d . . . . .
H26 H 0.028859 0.507366 0.425366 0.092 Uiso 1 1 calc R U . . .
C36 C 0.0954(3) 0.4532(3) 0.4799(2) 0.0923(14) Uani 1 1 d . . . . .
H36 H 0.060877 0.453321 0.504471 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1621(3) 0.4218(2) 0.4921(2) 0.0910(14) Uani 1 1 d . . . . .
H46 H 0.173783 0.399533 0.524084 0.109 Uiso 1 1 calc R U . . .
C56 C 0.2115(3) 0.4234(3) 0.4565(2) 0.0892(14) Uani 1 1 d . . . . .
H56 H 0.258633 0.402419 0.464328 0.107 Uiso 1 1 calc R U . . .
C66 C 0.1946(2) 0.4550(2) 0.4093(2) 0.0748(12) Uani 1 1 d . . . . .
H66 H 0.230475 0.455815 0.385700 0.090 Uiso 1 1 calc R U . . .
C76 C 0.1118(5) 0.5160(3) 0.3477(2) 0.138(3) Uani 1 1 d . . . . .
H76A H 0.158780 0.524124 0.333613 0.207 Uiso 1 1 calc R U . . .
H76B H 0.086403 0.557762 0.351796 0.207 Uiso 1 1 calc R U . . .
H76C H 0.079533 0.487778 0.323930 0.207 Uiso 1 1 calc R U . . .
S17 S 0.59108(4) 0.31465(3) 0.44794(3) 0.02868(16) Uani 1 1 d . . . . .
O17 O 0.56347(10) 0.24814(9) 0.45523(7) 0.0316(4) Uani 1 1 d . . . . .
O27 O 0.55313(11) 0.36294(10) 0.47540(8) 0.0399(5) Uani 1 1 d . . . . .
O37 O 0.67217(10) 0.31749(9) 0.45873(8) 0.0385(5) Uani 1 1 d . . . . .
C17 C 0.5679(2) 0.33120(18) 0.38143(12) 0.0541(9) Uani 1 1 d . . . . .
H17A H 0.513672 0.327723 0.372011 0.081 Uiso 1 1 calc R U . . .
H17B H 0.593046 0.299457 0.361384 0.081 Uiso 1 1 calc R U . . .
H17C H 0.584294 0.375605 0.373993 0.081 Uiso 1 1 calc R U . . .
O18 O 0.4141(3) 0.03807(17) 0.70682(13) 0.1077(12) Uani 1 1 d D U . . .
C18 C 0.4866(3) 0.0095(3) 0.7151(2) 0.1134(19) Uani 1 1 d D U . . .
H18A H 0.484601 -0.032336 0.734143 0.136 Uiso 1 1 calc R U . . .
H18B H 0.521537 0.039295 0.736147 0.136 Uiso 1 1 calc R U . . .
C28 C 0.5133(3) -0.0027(3) 0.6650(3) 0.124(2) Uani 1 1 d D U . . .
H28A H 0.563262 -0.022444 0.670787 0.186 Uiso 1 1 calc R U . . .
H28B H 0.478806 -0.032626 0.644494 0.186 Uiso 1 1 calc R U . . .
H28C H 0.515654 0.038835 0.646493 0.186 Uiso 1 1 calc R U . . .
C38 C 0.3909(5) 0.0559(3) 0.7527(2) 0.138(2) Uani 1 1 d D U . . .
H38D H 0.425410 0.088880 0.770541 0.166 Uiso 1 1 calc R U . . .
H38E H 0.389791 0.017293 0.775527 0.166 Uiso 1 1 calc R U . . .
C48 C 0.3157(5) 0.0836(4) 0.7405(3) 0.161(3) Uani 1 1 d D U . . .
H48G H 0.297012 0.097070 0.772443 0.242 Uiso 1 1 calc R U . . .
H48H H 0.317659 0.121772 0.717913 0.242 Uiso 1 1 calc R U . . .
H48I H 0.282203 0.050513 0.722877 0.242 Uiso 1 1 calc R U . . .
O19 O 0.0909(3) 0.0501(2) 0.70016(16) 0.1451(17) Uani 1 1 d D U . . .
C19 C 0.0675(6) 0.1057(4) 0.6757(3) 0.170(3) Uani 1 1 d D U . . .
H19A H 0.091515 0.143245 0.695344 0.204 Uiso 1 1 calc R U . . .
H19B H 0.012843 0.109694 0.675845 0.204 Uiso 1 1 calc R U . . .
C29 C 0.0833(4) 0.1100(3) 0.6232(2) 0.114(2) Uani 1 1 d D U . . .
H29A H 0.064556 0.151857 0.608250 0.171 Uiso 1 1 calc R U . . .
H29B H 0.137461 0.107438 0.622585 0.171 Uiso 1 1 calc R U . . .
H29C H 0.058644 0.073825 0.603050 0.171 Uiso 1 1 calc R U . . .
C39 C 0.0800(5) 0.0493(4) 0.7531(2) 0.142(2) Uani 1 1 d D U . . .
H39A H 0.026369 0.054291 0.756796 0.170 Uiso 1 1 calc R U . . .
H39B H 0.108457 0.085181 0.772174 0.170 Uiso 1 1 calc R U . . .
C49 C 0.1076(4) -0.0138(4) 0.7718(2) 0.154(3) Uani 1 1 d D U . . .
H49A H 0.101864 -0.017887 0.808458 0.230 Uiso 1 1 calc R U . . .
H49B H 0.079007 -0.048467 0.752216 0.230 Uiso 1 1 calc R U . . .
H49C H 0.160572 -0.017774 0.767497 0.230 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
N11 C31 1.375(3) . ?
N11 C41 1.396(3) . ?
N11 C241 1.442(3) . ?
N21 C11 1.309(3) . ?
N21 C491 1.432(3) . ?
N21 H21 0.80(3) . ?
C11 C21 1.445(3) . ?
C11 C391 1.479(3) . ?
C21 C31 1.398(4) . ?
C21 C91 1.450(3) . ?
C31 C141 1.476(4) . ?
C41 C51 1.398(4) . ?
C41 C91 1.403(4) . ?
C51 C61 1.388(4) . ?
C51 H51 0.9500 . ?
C61 C71 1.405(4) . ?
C61 C101 1.539(3) . ?
C71 C81 1.382(4) . ?
C71 H71 0.9500 . ?
C81 C91 1.397(4) . ?
C81 H81 0.9500 . ?
C101 C131 1.524(4) . ?
C101 C121 1.525(4) . ?
C101 C111 1.526(4) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C141 C191 1.385(4) . ?
C141 C151 1.388(4) . ?
C151 C161 1.390(4) . ?
C151 H151 0.9500 . ?
C161 C171 1.388(5) . ?
C161 H161 0.9500 . ?
C171 C181 1.380(5) . ?
C171 C201 1.535(4) . ?
C181 C191 1.387(5) . ?
C181 H181 0.9500 . ?
C191 H191 0.9500 . ?
C201 C21B 1.489(6) . ?
C201 C22A 1.506(6) . ?
C201 C23A 1.527(6) . ?
C201 C22B 1.527(6) . ?
C201 C23B 1.553(6) . ?
C201 C21A 1.556(5) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C241 C291 1.376(4) . ?
C241 C251 1.383(4) . ?
C251 C261 1.385(4) . ?
C251 H251 0.9500 . ?
C261 C271 1.387(4) . ?
C261 H261 0.9500 . ?
C271 C281 1.392(4) . ?
C271 C301 1.502(4) . ?
C281 C291 1.392(4) . ?
C281 H281 0.9500 . ?
C291 H291 0.9500 . ?
C301 C351 1.400(4) . ?
C301 C311 1.401(4) . ?
C311 C321 1.394(4) . ?
C311 C361 1.512(4) . ?
C321 C331 1.377(5) . ?
C321 H321 0.9500 . ?
C331 C341 1.382(5) . ?
C331 C371 1.512(4) . ?
C341 C351 1.402(4) . ?
C341 H341 0.9500 . ?
C351 C381 1.503(4) . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C391 C441 1.386(4) . ?
C391 C401 1.391(4) . ?
C401 C411 1.382(4) . ?
C401 H401 0.9500 . ?
C411 C421 1.383(4) . ?
C411 H411 0.9500 . ?
C421 C431 1.394(4) . ?
C421 C451 1.535(4) . ?
C431 C441 1.386(4) . ?
C431 H431 0.9500 . ?
C441 H441 0.9500 . ?
C451 C48A 1.482(5) . ?
C451 C47B 1.491(6) . ?
C451 C46A 1.518(5) . ?
C451 C48B 1.524(7) . ?
C451 C47A 1.555(5) . ?
C451 C46B 1.566(7) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C491 C501 1.381(4) . ?
C491 C541 1.386(4) . ?
C501 C511 1.380(4) . ?
C501 H501 0.9500 . ?
C511 C521 1.398(4) . ?
C511 H511 0.9500 . ?
C521 C531 1.392(4) . ?
C521 C551 1.499(4) . ?
C531 C541 1.388(4) . ?
C531 H531 0.9500 . ?
C541 H541 0.9500 . ?
C551 C561 1.395(4) . ?
C551 C601 1.405(4) . ?
C561 C571 1.397(4) . ?
C561 C611 1.508(4) . ?
C571 C581 1.376(4) . ?
C571 H571 0.9500 . ?
C581 C591 1.381(5) . ?
C581 C621 1.514(4) . ?
C591 C601 1.395(4) . ?
C591 H591 0.9500 . ?
C601 C631 1.505(5) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C621 H62A 0.9800 . ?
C621 H62B 0.9800 . ?
C621 H62C 0.9800 . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
Cl12 C22 1.708(3) . ?
Cl22 C32 1.700(3) . ?
O12 C12 1.210(3) . ?
O22 C42 1.204(3) . ?
N12 C72 1.142(4) . ?
N22 C82 1.138(4) . ?
C12 C22 1.469(4) . ?
C12 C62 1.484(4) . ?
C22 C32 1.334(4) . ?
C32 C42 1.486(4) . ?
C42 C52 1.490(4) . ?
C52 C62 1.339(4) . ?
C52 C72 1.432(4) . ?
C62 C82 1.435(4) . ?
Cl13 C23 1.712(6) . ?
Cl23 C33 1.707(5) . ?
O13 C13 1.215(6) . ?
O23 C43 1.211(5) . ?
N13 C73 1.132(6) . ?
N23 C83 1.141(6) . ?
C13 C23 1.474(6) . ?
C13 C63 1.493(6) . ?
C23 C33 1.343(6) . ?
C33 C43 1.481(6) . ?
C43 C53 1.488(6) . ?
C53 C63 1.339(6) . ?
C53 C73 1.435(6) . ?
C63 C83 1.433(6) . ?
Cl14 C24 1.703(6) . ?
Cl24 C34 1.705(6) . ?
O14 C14 1.214(7) . ?
O24 C44 1.210(6) . ?
N14 C74 1.136(7) . ?
N24 C84 1.135(7) . ?
C14 C24 1.471(7) . ?
C14 C64 1.489(7) . ?
C24 C34 1.336(7) . ?
C34 C44 1.479(7) . ?
C44 C54 1.486(7) . ?
C54 C64 1.343(7) . ?
C54 C74 1.431(6) . ?
C64 C84 1.430(7) . ?
Cl15 C25 1.704(6) . ?
Cl25 C35 1.705(6) . ?
O15 C15 1.211(6) . ?
O25 C45 1.210(6) . ?
N15 C75 1.134(7) . ?
N25 C85 1.141(7) . ?
C15 C25 1.473(7) . ?
C15 C65 1.486(7) . ?
C25 C35 1.340(7) . ?
C35 C45 1.480(7) . ?
C45 C55 1.484(7) . ?
C55 C65 1.343(7) . ?
C55 C75 1.430(6) . ?
C65 C85 1.432(7) . ?
C16 C66 1.356(6) . ?
C16 C26 1.413(7) . ?
C16 C76 1.424(7) . ?
C26 C36 1.403(7) . ?
C26 H26 0.9500 . ?
C36 C46 1.363(7) . ?
C36 H36 0.9500 . ?
C46 C56 1.370(8) . ?
C46 H46 0.9500 . ?
C56 C66 1.390(7) . ?
C56 H56 0.9500 . ?
C66 H66 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
S17 O27 1.443(2) . ?
S17 O37 1.4535(19) . ?
S17 O17 1.4663(19) . ?
S17 C17 1.766(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O18 C38 1.370(6) . ?
O18 C18 1.421(6) . ?
C18 C28 1.474(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 C48 1.465(8) . ?
C38 H38D 0.9900 . ?
C38 H38E 0.9900 . ?
C48 H48G 0.9800 . ?
C48 H48H 0.9800 . ?
C48 H48I 0.9800 . ?
O19 C19 1.343(7) . ?
O19 C39 1.421(7) . ?
C19 C29 1.439(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 C49 1.443(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C31 N11 C41 109.6(2) . . ?
C31 N11 C241 125.5(2) . . ?
C41 N11 C241 124.8(2) . . ?
C11 N21 C491 129.9(2) . . ?
C11 N21 H21 117(2) . . ?
C491 N21 H21 113(2) . . ?
N21 C11 C21 124.3(2) . . ?
N21 C11 C391 114.7(2) . . ?
C21 C11 C391 120.9(2) . . ?
C31 C21 C11 123.7(2) . . ?
C31 C21 C91 107.2(2) . . ?
C11 C21 C91 129.1(2) . . ?
N11 C31 C21 108.5(2) . . ?
N11 C31 C141 120.6(2) . . ?
C21 C31 C141 130.9(2) . . ?
N11 C41 C51 129.1(2) . . ?
N11 C41 C91 108.1(2) . . ?
C51 C41 C91 122.7(2) . . ?
C61 C51 C41 118.7(2) . . ?
C61 C51 H51 120.7 . . ?
C41 C51 H51 120.7 . . ?
C51 C61 C71 118.5(2) . . ?
C51 C61 C101 119.2(2) . . ?
C71 C61 C101 122.4(2) . . ?
C81 C71 C61 122.9(3) . . ?
C81 C71 H71 118.5 . . ?
C61 C71 H71 118.5 . . ?
C71 C81 C91 119.1(2) . . ?
C71 C81 H81 120.5 . . ?
C91 C81 H81 120.5 . . ?
C81 C91 C41 118.0(2) . . ?
C81 C91 C21 135.3(2) . . ?
C41 C91 C21 106.5(2) . . ?
C131 C101 C121 109.0(3) . . ?
C131 C101 C111 107.3(3) . . ?
C121 C101 C111 109.5(4) . . ?
C131 C101 C61 112.9(2) . . ?
C121 C101 C61 108.8(3) . . ?
C111 C101 C61 109.3(3) . . ?
C101 C111 H11A 109.5 . . ?
C101 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C101 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C101 C121 H12A 109.5 . . ?
C101 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C101 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C101 C131 H13A 109.5 . . ?
C101 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C101 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C191 C141 C151 117.7(3) . . ?
C191 C141 C31 120.2(3) . . ?
C151 C141 C31 122.0(2) . . ?
C141 C151 C161 120.6(3) . . ?
C141 C151 H151 119.7 . . ?
C161 C151 H151 119.7 . . ?
C171 C161 C151 121.7(3) . . ?
C171 C161 H161 119.2 . . ?
C151 C161 H161 119.2 . . ?
C181 C171 C161 117.3(3) . . ?
C181 C171 C201 121.6(3) . . ?
C161 C171 C201 121.1(3) . . ?
C171 C181 C191 121.5(3) . . ?
C171 C181 H181 119.3 . . ?
C191 C181 H181 119.3 . . ?
C141 C191 C181 121.2(3) . . ?
C141 C191 H191 119.4 . . ?
C181 C191 H191 119.4 . . ?
C22A C201 C23A 113.4(5) . . ?
C21B C201 C22B 112.7(7) . . ?
C21B C201 C171 113.6(5) . . ?
C22A C201 C171 113.3(4) . . ?
C23A C201 C171 110.0(4) . . ?
C22B C201 C171 109.1(6) . . ?
C21B C201 C23B 109.9(7) . . ?
C22B C201 C23B 105.7(7) . . ?
C171 C201 C23B 105.2(4) . . ?
C22A C201 C21A 106.1(5) . . ?
C23A C201 C21A 104.7(5) . . ?
C171 C201 C21A 108.7(4) . . ?
C201 C21A H21A 109.5 . . ?
C201 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C201 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C201 C22A H22A 109.5 . . ?
C201 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C201 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C201 C23A H23A 109.5 . . ?
C201 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C201 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C201 C21B H21D 109.5 . . ?
C201 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C201 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C201 C22B H22D 109.5 . . ?
C201 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C201 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C201 C23B H23D 109.5 . . ?
C201 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C201 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C291 C241 C251 120.8(2) . . ?
C291 C241 N11 119.8(2) . . ?
C251 C241 N11 119.3(2) . . ?
C241 C251 C261 119.1(2) . . ?
C241 C251 H251 120.4 . . ?
C261 C251 H251 120.4 . . ?
C251 C261 C271 121.5(3) . . ?
C251 C261 H261 119.2 . . ?
C271 C261 H261 119.2 . . ?
C261 C271 C281 118.0(2) . . ?
C261 C271 C301 118.9(2) . . ?
C281 C271 C301 123.0(2) . . ?
C271 C281 C291 121.1(2) . . ?
C271 C281 H281 119.5 . . ?
C291 C281 H281 119.5 . . ?
C241 C291 C281 119.3(2) . . ?
C241 C291 H291 120.4 . . ?
C281 C291 H291 120.4 . . ?
C351 C301 C311 120.3(3) . . ?
C351 C301 C271 120.3(3) . . ?
C311 C301 C271 119.3(2) . . ?
C321 C311 C301 118.7(3) . . ?
C321 C311 C361 119.9(3) . . ?
C301 C311 C361 121.4(3) . . ?
C331 C321 C311 122.3(3) . . ?
C331 C321 H321 118.9 . . ?
C311 C321 H321 118.9 . . ?
C321 C331 C341 118.1(3) . . ?
C321 C331 C371 121.1(3) . . ?
C341 C331 C371 120.8(3) . . ?
C331 C341 C351 122.1(3) . . ?
C331 C341 H341 119.0 . . ?
C351 C341 H341 119.0 . . ?
C301 C351 C341 118.4(3) . . ?
C301 C351 C381 121.4(3) . . ?
C341 C351 C381 120.1(3) . . ?
C311 C361 H36A 109.5 . . ?
C311 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C311 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C331 C371 H37A 109.5 . . ?
C331 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C331 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C351 C381 H38A 109.5 . . ?
C351 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C351 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C441 C391 C401 119.1(2) . . ?
C441 C391 C11 121.2(2) . . ?
C401 C391 C11 119.7(2) . . ?
C411 C401 C391 120.3(3) . . ?
C411 C401 H401 119.8 . . ?
C391 C401 H401 119.8 . . ?
C401 C411 C421 121.4(3) . . ?
C401 C411 H411 119.3 . . ?
C421 C411 H411 119.3 . . ?
C411 C421 C431 117.8(2) . . ?
C411 C421 C451 120.3(3) . . ?
C431 C421 C451 121.9(3) . . ?
C441 C431 C421 121.5(3) . . ?
C441 C431 H431 119.3 . . ?
C421 C431 H431 119.3 . . ?
C391 C441 C431 119.9(3) . . ?
C391 C441 H441 120.0 . . ?
C431 C441 H441 120.0 . . ?
C48A C451 C46A 114.2(5) . . ?
C47B C451 C48B 113.9(8) . . ?
C48A C451 C421 112.2(3) . . ?
C47B C451 C421 115.4(6) . . ?
C46A C451 C421 107.5(3) . . ?
C48B C451 C421 109.3(7) . . ?
C48A C451 C47A 108.8(4) . . ?
C46A C451 C47A 103.5(4) . . ?
C421 C451 C47A 110.3(3) . . ?
C47B C451 C46B 106.3(7) . . ?
C48B C451 C46B 103.6(8) . . ?
C421 C451 C46B 107.4(5) . . ?
C451 C46A H46A 109.5 . . ?
C451 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C451 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C451 C47A H47A 109.5 . . ?
C451 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C451 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C451 C48A H48A 109.5 . . ?
C451 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C451 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C451 C46B H46D 109.5 . . ?
C451 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C451 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C451 C47B H47D 109.5 . . ?
C451 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C451 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C451 C48B H48D 109.5 . . ?
C451 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C451 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C501 C491 C541 120.9(2) . . ?
C501 C491 N21 121.1(2) . . ?
C541 C491 N21 117.9(2) . . ?
C511 C501 C491 119.4(2) . . ?
C511 C501 H501 120.3 . . ?
C491 C501 H501 120.3 . . ?
C501 C511 C521 121.0(3) . . ?
C501 C511 H511 119.5 . . ?
C521 C511 H511 119.5 . . ?
C531 C521 C511 118.5(2) . . ?
C531 C521 C551 122.5(3) . . ?
C511 C521 C551 118.9(2) . . ?
C541 C531 C521 120.8(3) . . ?
C541 C531 H531 119.6 . . ?
C521 C531 H531 119.6 . . ?
C491 C541 C531 119.3(2) . . ?
C491 C541 H541 120.4 . . ?
C531 C541 H541 120.4 . . ?
C561 C551 C601 120.0(3) . . ?
C561 C551 C521 121.2(3) . . ?
C601 C551 C521 118.8(3) . . ?
C551 C561 C571 119.0(3) . . ?
C551 C561 C611 120.8(3) . . ?
C571 C561 C611 120.2(3) . . ?
C581 C571 C561 122.0(3) . . ?
C581 C571 H571 119.0 . . ?
C561 C571 H571 119.0 . . ?
C571 C581 C591 118.3(3) . . ?
C571 C581 C621 121.8(3) . . ?
C591 C581 C621 119.9(3) . . ?
C581 C591 C601 122.0(3) . . ?
C581 C591 H591 119.0 . . ?
C601 C591 H591 119.0 . . ?
C591 C601 C551 118.7(3) . . ?
C591 C601 C631 119.9(3) . . ?
C551 C601 C631 121.5(3) . . ?
C561 C611 H61A 109.5 . . ?
C561 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
C561 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
C581 C621 H62A 109.5 . . ?
C581 C621 H62B 109.5 . . ?
H62A C621 H62B 109.5 . . ?
C581 C621 H62C 109.5 . . ?
H62A C621 H62C 109.5 . . ?
H62B C621 H62C 109.5 . . ?
C601 C631 H63A 109.5 . . ?
C601 C631 H63B 109.5 . . ?
H63A C631 H63B 109.5 . . ?
C601 C631 H63C 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
O12 C12 C22 122.6(3) . . ?
O12 C12 C62 120.1(3) . . ?
C22 C12 C62 117.3(2) . . ?
C32 C22 C12 121.8(3) . . ?
C32 C22 Cl12 123.2(3) . . ?
C12 C22 Cl12 115.0(2) . . ?
C22 C32 C42 121.5(3) . . ?
C22 C32 Cl22 122.6(2) . . ?
C42 C32 Cl22 115.9(2) . . ?
O22 C42 C32 122.5(3) . . ?
O22 C42 C52 120.8(3) . . ?
C32 C42 C52 116.7(2) . . ?
C62 C52 C72 122.7(3) . . ?
C62 C52 C42 121.3(2) . . ?
C72 C52 C42 115.9(2) . . ?
C52 C62 C82 122.3(3) . . ?
C52 C62 C12 121.3(2) . . ?
C82 C62 C12 116.3(3) . . ?
N12 C72 C52 178.2(4) . . ?
N22 C82 C62 179.3(5) . . ?
O13 C13 C23 122.6(8) . . ?
O13 C13 C63 119.8(7) . . ?
C23 C13 C63 117.4(5) . . ?
C33 C23 C13 121.2(5) . . ?
C33 C23 Cl13 122.7(5) . . ?
C13 C23 Cl13 116.1(4) . . ?
C23 C33 C43 121.6(4) . . ?
C23 C33 Cl23 122.5(5) . . ?
C43 C33 Cl23 115.8(4) . . ?
O23 C43 C33 121.5(5) . . ?
O23 C43 C53 121.5(5) . . ?
C33 C43 C53 117.0(4) . . ?
C63 C53 C73 123.6(5) . . ?
C63 C53 C43 121.1(5) . . ?
C73 C53 C43 115.2(5) . . ?
C53 C63 C83 123.8(5) . . ?
C53 C63 C13 121.2(5) . . ?
C83 C63 C13 115.1(5) . . ?
N13 C73 C53 178.6(10) . . ?
N23 C83 C63 178.8(10) . . ?
O14 C14 C24 122.4(10) . . ?
O14 C14 C64 120.3(9) . . ?
C24 C14 C64 116.7(6) . . ?
C34 C24 C14 121.5(6) . . ?
C34 C24 Cl14 123.1(6) . . ?
C14 C24 Cl14 115.3(5) . . ?
C24 C34 C44 121.8(5) . . ?
C24 C34 Cl24 122.8(6) . . ?
C44 C34 Cl24 115.3(5) . . ?
O24 C44 C34 121.8(7) . . ?
O24 C44 C54 121.0(7) . . ?
C34 C44 C54 117.0(5) . . ?
C64 C54 C74 122.7(7) . . ?
C64 C54 C44 120.4(6) . . ?
C74 C54 C44 116.9(6) . . ?
C54 C64 C84 122.9(7) . . ?
C54 C64 C14 122.0(6) . . ?
C84 C64 C14 115.0(7) . . ?
N14 C74 C54 178.5(13) . . ?
N24 C84 C64 178.3(16) . . ?
O15 C15 C25 122.8(8) . . ?
O15 C15 C65 120.3(7) . . ?
C25 C15 C65 116.8(5) . . ?
C35 C25 C15 121.6(6) . . ?
C35 C25 Cl15 123.0(6) . . ?
C15 C25 Cl15 115.5(5) . . ?
C25 C35 C45 122.3(6) . . ?
C25 C35 Cl25 122.2(6) . . ?
C45 C35 Cl25 115.6(5) . . ?
O25 C45 C35 122.5(7) . . ?
O25 C45 C55 121.6(8) . . ?
C35 C45 C55 116.0(5) . . ?
C65 C55 C75 121.6(6) . . ?
C65 C55 C45 122.0(6) . . ?
C75 C55 C45 116.4(6) . . ?
C55 C65 C85 121.6(7) . . ?
C55 C65 C15 121.3(6) . . ?
C85 C65 C15 117.1(6) . . ?
N15 C75 C55 179.1(16) . . ?
N25 C85 C65 179.1(10) . . ?
C66 C16 C26 119.3(5) . . ?
C66 C16 C76 119.1(6) . . ?
C26 C16 C76 121.6(6) . . ?
C36 C26 C16 117.8(5) . . ?
C36 C26 H26 121.1 . . ?
C16 C26 H26 121.1 . . ?
C46 C36 C26 122.9(5) . . ?
C46 C36 H36 118.6 . . ?
C26 C36 H36 118.6 . . ?
C36 C46 C56 117.5(6) . . ?
C36 C46 H46 121.3 . . ?
C56 C46 H46 121.3 . . ?
C46 C56 C66 121.8(5) . . ?
C46 C56 H56 119.1 . . ?
C66 C56 H56 119.1 . . ?
C16 C66 C56 120.6(5) . . ?
C16 C66 H66 119.7 . . ?
C56 C66 H66 119.7 . . ?
C16 C76 H76A 109.5 . . ?
C16 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C16 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O27 S17 O37 113.98(12) . . ?
O27 S17 O17 112.12(11) . . ?
O37 S17 O17 111.20(11) . . ?
O27 S17 C17 106.99(15) . . ?
O37 S17 C17 106.61(15) . . ?
O17 S17 C17 105.31(14) . . ?
S17 C17 H17A 109.5 . . ?
S17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S17 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 O18 C18 110.8(5) . . ?
O18 C18 C28 109.5(4) . . ?
O18 C18 H18A 109.8 . . ?
C28 C18 H18A 109.8 . . ?
O18 C18 H18B 109.8 . . ?
C28 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O18 C38 C48 106.9(6) . . ?
O18 C38 H38D 110.3 . . ?
C48 C38 H38D 110.3 . . ?
O18 C38 H38E 110.3 . . ?
C48 C38 H38E 110.3 . . ?
H38D C38 H38E 108.6 . . ?
C38 C48 H48G 109.5 . . ?
C38 C48 H48H 109.5 . . ?
H48G C48 H48H 109.5 . . ?
C38 C48 H48I 109.5 . . ?
H48G C48 H48I 109.5 . . ?
H48H C48 H48I 109.5 . . ?
C19 O19 C39 113.4(6) . . ?
O19 C19 C29 114.7(7) . . ?
O19 C19 H19A 108.6 . . ?
C29 C19 H19A 108.6 . . ?
O19 C19 H19B 108.6 . . ?
C29 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C29 H29A 109.5 . . ?
C19 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C19 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O19 C39 C49 104.8(6) . . ?
O19 C39 H39A 110.8 . . ?
C49 C39 H39A 110.8 . . ?
O19 C39 H39B 110.8 . . ?
C49 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C39 C49 H49A 109.5 . . ?
C39 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C39 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C491 N21 C11 C21 13.1(4) . . . . ?
C491 N21 C11 C391 -168.6(2) . . . . ?
N21 C11 C21 C31 -147.5(3) . . . . ?
C391 C11 C21 C31 34.3(4) . . . . ?
N21 C11 C21 C91 33.9(4) . . . . ?
C391 C11 C21 C91 -144.3(3) . . . . ?
C41 N11 C31 C21 1.2(3) . . . . ?
C241 N11 C31 C21 -174.7(2) . . . . ?
C41 N11 C31 C141 -179.4(2) . . . . ?
C241 N11 C31 C141 4.7(4) . . . . ?
C11 C21 C31 N11 -179.9(2) . . . . ?
C91 C21 C31 N11 -1.1(3) . . . . ?
C11 C21 C31 C141 0.8(4) . . . . ?
C91 C21 C31 C141 179.6(3) . . . . ?
C31 N11 C41 C51 179.8(3) . . . . ?
C241 N11 C41 C51 -4.2(4) . . . . ?
C31 N11 C41 C91 -0.9(3) . . . . ?
C241 N11 C41 C91 175.0(2) . . . . ?
N11 C41 C51 C61 -177.8(3) . . . . ?
C91 C41 C51 C61 3.0(4) . . . . ?
C41 C51 C61 C71 0.0(4) . . . . ?
C41 C51 C61 C101 -179.8(3) . . . . ?
C51 C61 C71 C81 -1.7(4) . . . . ?
C101 C61 C71 C81 178.1(3) . . . . ?
C61 C71 C81 C91 0.5(4) . . . . ?
C71 C81 C91 C41 2.4(4) . . . . ?
C71 C81 C91 C21 177.3(3) . . . . ?
N11 C41 C91 C81 176.4(2) . . . . ?
C51 C41 C91 C81 -4.2(4) . . . . ?
N11 C41 C91 C21 0.2(3) . . . . ?
C51 C41 C91 C21 179.6(3) . . . . ?
C31 C21 C91 C81 -174.7(3) . . . . ?
C11 C21 C91 C81 4.0(5) . . . . ?
C31 C21 C91 C41 0.5(3) . . . . ?
C11 C21 C91 C41 179.3(3) . . . . ?
C51 C61 C101 C131 179.2(3) . . . . ?
C71 C61 C101 C131 -0.7(4) . . . . ?
C51 C61 C101 C121 58.0(4) . . . . ?
C71 C61 C101 C121 -121.8(4) . . . . ?
C51 C61 C101 C111 -61.5(4) . . . . ?
C71 C61 C101 C111 118.6(3) . . . . ?
N11 C31 C141 C191 56.8(4) . . . . ?
C21 C31 C141 C191 -124.0(3) . . . . ?
N11 C31 C141 C151 -122.9(3) . . . . ?
C21 C31 C141 C151 56.3(4) . . . . ?
C191 C141 C151 C161 -0.5(4) . . . . ?
C31 C141 C151 C161 179.3(3) . . . . ?
C141 C151 C161 C171 1.1(4) . . . . ?
C151 C161 C171 C181 -0.9(5) . . . . ?
C151 C161 C171 C201 -178.7(3) . . . . ?
C161 C171 C181 C191 0.2(5) . . . . ?
C201 C171 C181 C191 178.0(3) . . . . ?
C151 C141 C191 C181 -0.3(5) . . . . ?
C31 C141 C191 C181 180.0(3) . . . . ?
C171 C181 C191 C141 0.4(5) . . . . ?
C181 C171 C201 C21B 169.8(10) . . . . ?
C161 C171 C201 C21B -12.5(11) . . . . ?
C181 C171 C201 C22A 9.3(7) . . . . ?
C161 C171 C201 C22A -173.0(6) . . . . ?
C181 C171 C201 C23A -118.9(7) . . . . ?
C161 C171 C201 C23A 58.8(7) . . . . ?
C181 C171 C201 C22B 43.2(10) . . . . ?
C161 C171 C201 C22B -139.1(9) . . . . ?
C181 C171 C201 C23B -69.9(9) . . . . ?
C161 C171 C201 C23B 107.8(9) . . . . ?
C181 C171 C201 C21A 127.0(6) . . . . ?
C161 C171 C201 C21A -55.3(6) . . . . ?
C31 N11 C241 C291 -127.4(3) . . . . ?
C41 N11 C241 C291 57.3(4) . . . . ?
C31 N11 C241 C251 50.6(4) . . . . ?
C41 N11 C241 C251 -124.8(3) . . . . ?
C291 C241 C251 C261 2.3(4) . . . . ?
N11 C241 C251 C261 -175.6(2) . . . . ?
C241 C251 C261 C271 -0.9(4) . . . . ?
C251 C261 C271 C281 -1.4(4) . . . . ?
C251 C261 C271 C301 177.4(3) . . . . ?
C261 C271 C281 C291 2.4(4) . . . . ?
C301 C271 C281 C291 -176.4(3) . . . . ?
C251 C241 C291 C281 -1.4(4) . . . . ?
N11 C241 C291 C281 176.6(2) . . . . ?
C271 C281 C291 C241 -1.1(4) . . . . ?
C261 C271 C301 C351 91.9(3) . . . . ?
C281 C271 C301 C351 -89.4(3) . . . . ?
C261 C271 C301 C311 -83.7(3) . . . . ?
C281 C271 C301 C311 95.1(3) . . . . ?
C351 C301 C311 C321 -1.9(4) . . . . ?
C271 C301 C311 C321 173.6(3) . . . . ?
C351 C301 C311 C361 178.9(3) . . . . ?
C271 C301 C311 C361 -5.5(4) . . . . ?
C301 C311 C321 C331 -1.1(5) . . . . ?
C361 C311 C321 C331 178.1(3) . . . . ?
C311 C321 C331 C341 3.7(5) . . . . ?
C311 C321 C331 C371 -174.0(3) . . . . ?
C321 C331 C341 C351 -3.5(4) . . . . ?
C371 C331 C341 C351 174.2(3) . . . . ?
C311 C301 C351 C341 2.2(4) . . . . ?
C271 C301 C351 C341 -173.4(2) . . . . ?
C311 C301 C351 C381 -179.3(3) . . . . ?
C271 C301 C351 C381 5.1(4) . . . . ?
C331 C341 C351 C301 0.6(4) . . . . ?
C331 C341 C351 C381 -178.0(3) . . . . ?
N21 C11 C391 C441 -133.0(3) . . . . ?
C21 C11 C391 C441 45.4(4) . . . . ?
N21 C11 C391 C401 45.1(3) . . . . ?
C21 C11 C391 C401 -136.6(3) . . . . ?
C441 C391 C401 C411 0.5(4) . . . . ?
C11 C391 C401 C411 -177.6(2) . . . . ?
C391 C401 C411 C421 0.8(4) . . . . ?
C401 C411 C421 C431 -1.3(4) . . . . ?
C401 C411 C421 C451 177.5(3) . . . . ?
C411 C421 C431 C441 0.6(5) . . . . ?
C451 C421 C431 C441 -178.2(3) . . . . ?
C401 C391 C441 C431 -1.2(4) . . . . ?
C11 C391 C441 C431 176.9(3) . . . . ?
C421 C431 C441 C391 0.7(5) . . . . ?
C411 C421 C451 C48A 148.6(5) . . . . ?
C431 C421 C451 C48A -32.7(6) . . . . ?
C411 C421 C451 C47B -25.5(10) . . . . ?
C431 C421 C451 C47B 153.2(10) . . . . ?
C411 C421 C451 C46A -85.0(5) . . . . ?
C431 C421 C451 C46A 93.7(5) . . . . ?
C411 C421 C451 C48B 104.4(10) . . . . ?
C431 C421 C451 C48B -76.9(10) . . . . ?
C411 C421 C451 C47A 27.2(5) . . . . ?
C431 C421 C451 C47A -154.1(4) . . . . ?
C411 C421 C451 C46B -143.8(8) . . . . ?
C431 C421 C451 C46B 34.9(8) . . . . ?
C11 N21 C491 C501 39.3(4) . . . . ?
C11 N21 C491 C541 -143.5(3) . . . . ?
C541 C491 C501 C511 3.3(4) . . . . ?
N21 C491 C501 C511 -179.6(2) . . . . ?
C491 C501 C511 C521 0.1(4) . . . . ?
C501 C511 C521 C531 -2.8(4) . . . . ?
C501 C511 C521 C551 176.0(3) . . . . ?
C511 C521 C531 C541 2.4(4) . . . . ?
C551 C521 C531 C541 -176.4(3) . . . . ?
C501 C491 C541 C531 -3.7(4) . . . . ?
N21 C491 C541 C531 179.0(2) . . . . ?
C521 C531 C541 C491 0.9(4) . . . . ?
C531 C521 C551 C561 -78.3(4) . . . . ?
C511 C521 C551 C561 102.9(3) . . . . ?
C531 C521 C551 C601 104.5(4) . . . . ?
C511 C521 C551 C601 -74.3(4) . . . . ?
C601 C551 C561 C571 2.3(4) . . . . ?
C521 C551 C561 C571 -174.9(3) . . . . ?
C601 C551 C561 C611 -178.9(3) . . . . ?
C521 C551 C561 C611 3.9(4) . . . . ?
C551 C561 C571 C581 0.2(4) . . . . ?
C611 C561 C571 C581 -178.6(3) . . . . ?
C561 C571 C581 C591 -2.2(5) . . . . ?
C561 C571 C581 C621 175.3(3) . . . . ?
C571 C581 C591 C601 1.7(5) . . . . ?
C621 C581 C591 C601 -175.8(3) . . . . ?
C581 C591 C601 C551 0.7(5) . . . . ?
C581 C591 C601 C631 -179.1(4) . . . . ?
C561 C551 C601 C591 -2.7(5) . . . . ?
C521 C551 C601 C591 174.5(3) . . . . ?
C561 C551 C601 C631 177.1(4) . . . . ?
C521 C551 C601 C631 -5.7(5) . . . . ?
O12 C12 C22 C32 -175.1(3) . . . . ?
C62 C12 C22 C32 4.1(4) . . . . ?
O12 C12 C22 Cl12 4.0(4) . . . . ?
C62 C12 C22 Cl12 -176.8(2) . . . . ?
C12 C22 C32 C42 -3.7(5) . . . . ?
Cl12 C22 C32 C42 177.2(2) . . . . ?
C12 C22 C32 Cl22 177.2(2) . . . . ?
Cl12 C22 C32 Cl22 -1.9(4) . . . . ?
C22 C32 C42 O22 -178.5(3) . . . . ?
Cl22 C32 C42 O22 0.6(4) . . . . ?
C22 C32 C42 C52 1.4(4) . . . . ?
Cl22 C32 C42 C52 -179.5(2) . . . . ?
O22 C42 C52 C62 -179.6(3) . . . . ?
C32 C42 C52 C62 0.6(4) . . . . ?
O22 C42 C52 C72 3.4(4) . . . . ?
C32 C42 C52 C72 -176.5(3) . . . . ?
C72 C52 C62 C82 -1.6(4) . . . . ?
C42 C52 C62 C82 -178.4(3) . . . . ?
C72 C52 C62 C12 176.8(3) . . . . ?
C42 C52 C62 C12 -0.1(4) . . . . ?
O12 C12 C62 C52 177.1(3) . . . . ?
C22 C12 C62 C52 -2.1(4) . . . . ?
O12 C12 C62 C82 -4.5(4) . . . . ?
C22 C12 C62 C82 176.3(3) . . . . ?
O13 C13 C23 C33 -172(3) . . . . ?
C63 C13 C23 C33 3(3) . . . . ?
O13 C13 C23 Cl13 8(4) . . . . ?
C63 C13 C23 Cl13 -177.6(15) . . . . ?
C13 C23 C33 C43 2(2) . . . . ?
Cl13 C23 C33 C43 -178.0(8) . . . . ?
C13 C23 C33 Cl23 178.4(15) . . . . ?
Cl13 C23 C33 Cl23 -1.1(16) . . . . ?
C23 C33 C43 O23 171.7(10) . . . . ?
Cl23 C33 C43 O23 -5.4(10) . . . . ?
C23 C33 C43 C53 -6.8(13) . . . . ?
Cl23 C33 C43 C53 176.1(6) . . . . ?
O23 C43 C53 C63 -170.5(9) . . . . ?
C33 C43 C53 C63 8.0(13) . . . . ?
O23 C43 C53 C73 7.9(12) . . . . ?
C33 C43 C53 C73 -173.6(7) . . . . ?
C73 C53 C63 C83 -1.5(18) . . . . ?
C43 C53 C63 C83 176.7(10) . . . . ?
C73 C53 C63 C13 177.9(15) . . . . ?
C43 C53 C63 C13 -4(2) . . . . ?
O13 C13 C63 C53 173(3) . . . . ?
C23 C13 C63 C53 -2(3) . . . . ?
O13 C13 C63 C83 -7(3) . . . . ?
C23 C13 C63 C83 177.8(16) . . . . ?
O14 C14 C24 C34 177(4) . . . . ?
C64 C14 C24 C34 5(4) . . . . ?
O14 C14 C24 Cl14 -6(5) . . . . ?
C64 C14 C24 Cl14 -178(2) . . . . ?
C14 C24 C34 C44 -1(3) . . . . ?
Cl14 C24 C34 C44 -177.8(12) . . . . ?
C14 C24 C34 Cl24 179(2) . . . . ?
Cl14 C24 C34 Cl24 2(2) . . . . ?
C24 C34 C44 O24 170.7(15) . . . . ?
Cl24 C34 C44 O24 -9.0(15) . . . . ?
C24 C34 C44 C54 -5.8(19) . . . . ?
Cl24 C34 C44 C54 174.5(9) . . . . ?
O24 C44 C54 C64 -168.6(14) . . . . ?
C34 C44 C54 C64 8.0(18) . . . . ?
O24 C44 C54 C74 10.8(17) . . . . ?
C34 C44 C54 C74 -172.7(10) . . . . ?
C74 C54 C64 C84 -1(3) . . . . ?
C44 C54 C64 C84 178.4(14) . . . . ?
C74 C54 C64 C14 177(2) . . . . ?
C44 C54 C64 C14 -4(3) . . . . ?
O14 C14 C64 C54 -175(4) . . . . ?
C24 C14 C64 C54 -3(4) . . . . ?
O14 C14 C64 C84 4(5) . . . . ?
C24 C14 C64 C84 175(2) . . . . ?
O15 C15 C25 C35 179.93(11) . . . . ?
C65 C15 C25 C35 -0.10(17) . . . . ?
O15 C15 C25 Cl15 -0.01(15) . . . . ?
C65 C15 C25 Cl15 179.97(9) . . . . ?
C15 C25 C35 C45 0.11(18) . . . . ?
Cl15 C25 C35 C45 -179.97(9) . . . . ?
C15 C25 C35 Cl25 179.96(9) . . . . ?
Cl15 C25 C35 Cl25 -0.12(16) . . . . ?
C25 C35 C45 O25 179.83(13) . . . . ?
Cl25 C35 C45 O25 -0.04(17) . . . . ?
C25 C35 C45 C55 -0.11(17) . . . . ?
Cl25 C35 C45 C55 -179.97(9) . . . . ?
O25 C45 C55 C65 -179.82(13) . . . . ?
C35 C45 C55 C65 0.12(17) . . . . ?
O25 C45 C55 C75 0.08(18) . . . . ?
C35 C45 C55 C75 -179.99(11) . . . . ?
C75 C55 C65 C85 0.13(19) . . . . ?
C45 C55 C65 C85 -179.98(11) . . . . ?
C75 C55 C65 C15 179.99(11) . . . . ?
C45 C55 C65 C15 -0.12(18) . . . . ?
O15 C15 C65 C55 -179.92(11) . . . . ?
C25 C15 C65 C55 0.11(17) . . . . ?
O15 C15 C65 C85 -0.06(17) . . . . ?
C25 C15 C65 C85 179.97(11) . . . . ?
C66 C16 C26 C36 -2.5(6) . . . . ?
C76 C16 C26 C36 180.0(4) . . . . ?
C16 C26 C36 C46 0.5(7) . . . . ?
C26 C36 C46 C56 1.2(7) . . . . ?
C36 C46 C56 C66 -1.0(7) . . . . ?
C26 C16 C66 C56 2.8(6) . . . . ?
C76 C16 C66 C56 -179.6(4) . . . . ?
C46 C56 C66 C16 -1.1(7) . . . . ?
C38 O18 C18 C28 -174.0(5) . . . . ?
C18 O18 C38 C48 -179.0(5) . . . . ?
C39 O19 C19 C29 175.2(7) . . . . ?
C19 O19 C39 C49 179.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N21 H21 O17 0.80(3) 1.97(3) 2.763(3) 169(3) . yes

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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_l1346a
_database_code_depnum_ccdc_archive 'CCDC 2340035'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C59.87 H57.96 B Cl0.78 F2 N2, C60.70 H59.83 B Cl0.58 F2 N2, C4 H10 O'
_chemical_formula_sum            'C124.57 H127.79 B2 Cl1.36 F4 N4 O'
_chemical_formula_weight         1842.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   13.9298(4)
_cell_length_b                   16.9644(5)
_cell_length_c                   22.9339(10)
_cell_angle_alpha                87.993(1)
_cell_angle_beta                 89.410(1)
_cell_angle_gamma                71.606(1)
_cell_volume                     5139.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    45779
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      25.54

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0137128 0.0349335 0.0352386 0.0512649 0.0266459 -0.0135260
-0.0539086 0.0439495 -0.0218761

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.107
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93386
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.888
_diffrn_reflns_theta_max         25.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19145
_reflns_number_gt                11739
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.1206P)²+1.7630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19145
_refine_ls_number_parameters     1345
_refine_ls_number_restraints     747
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2263
_refine_ls_wR_factor_gt          0.1979
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.005
_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
F11 F 0.18036(18) 0.16686(12) 0.48462(8) 0.0788(6) Uani 1 1 d . . . . .
F21 F 0.04802(14) 0.17472(12) 0.54539(9) 0.0754(6) Uani 1 1 d . . . . .
N11 N 0.17914(18) 0.04349(15) 0.53859(10) 0.0514(6) Uani 1 1 d . . . . .
N21 N 0.20819(18) 0.16061(16) 0.58807(10) 0.0530(6) Uani 1 1 d . . . . .
C11 C 0.1802(2) 0.00276(19) 0.59076(12) 0.0507(7) Uani 1 1 d . . . . .
C21 C 0.1909(2) 0.04257(19) 0.64308(12) 0.0488(7) Uani 1 1 d . . . . .
C31 C 0.2041(2) 0.12216(19) 0.64055(12) 0.0504(7) Uani 1 1 d . . . . .
C41 C 0.2132(2) -0.00249(19) 0.48710(12) 0.0516(7) Uani 1 1 d . . . . .
C51 C 0.3037(2) -0.0667(2) 0.48872(13) 0.0583(8) Uani 1 1 d . . . . .
H51 H 0.345570 -0.076224 0.522366 0.070 Uiso 1 1 calc R U . . .
C61 C 0.3335(2) -0.1172(2) 0.44124(13) 0.0661(9) Uani 1 1 d . . . . .
H61 H 0.395593 -0.161514 0.442947 0.079 Uiso 1 1 calc R U . . .
C71 C 0.2743(3) -0.1042(2) 0.39119(13) 0.0627(9) Uani 1 1 d . . . . .
C81 C 0.1873(2) -0.0357(2) 0.38874(13) 0.0606(8) Uani 1 1 d . . . . .
H81 H 0.147782 -0.023569 0.354082 0.073 Uiso 1 1 calc R U . . .
C91 C 0.1569(2) 0.0153(2) 0.43600(13) 0.0568(8) Uani 1 1 d . . . . .
H91 H 0.097664 0.062357 0.433356 0.068 Uiso 1 1 calc R U . . .
C101 C 0.3024(3) -0.1654(2) 0.34343(14) 0.0684(10) Uani 1 1 d . . . . .
C111 C 0.2714(3) -0.2365(3) 0.34774(16) 0.0785(11) Uani 1 1 d . . . . .
C121 C 0.3026(3) -0.2966(3) 0.30529(17) 0.0850(12) Uani 1 1 d . . . . .
H121 H 0.282060 -0.344947 0.308461 0.102 Uiso 1 1 calc R U . . .
C131 C 0.3627(3) -0.2872(3) 0.25865(17) 0.0848(13) Uani 1 1 d . . . . .
C141 C 0.3902(3) -0.2151(3) 0.25459(16) 0.0853(12) Uani 1 1 d . . . . .
H141 H 0.430708 -0.207583 0.222639 0.102 Uiso 1 1 calc R U . . .
C151 C 0.3603(3) -0.1539(3) 0.29575(15) 0.0755(11) Uani 1 1 d . . . . .
C161 C 0.2058(4) -0.2497(3) 0.3973(2) 0.1077(15) Uani 1 1 d . . . . .
H16A H 0.188744 -0.300651 0.391533 0.162 Uiso 1 1 calc R U . . .
H16B H 0.143556 -0.202236 0.398348 0.162 Uiso 1 1 calc R U . . .
H16C H 0.242379 -0.254648 0.434195 0.162 Uiso 1 1 calc R U . . .
C171 C 0.3931(3) -0.3522(3) 0.21256(19) 0.1042(16) Uani 1 1 d . . . . .
H17A H 0.394594 -0.406252 0.229723 0.156 Uiso 1 1 calc R U . . .
H17B H 0.460462 -0.355620 0.197613 0.156 Uiso 1 1 calc R U . . .
H17C H 0.344087 -0.336705 0.180490 0.156 Uiso 1 1 calc R U . . .
C181 C 0.3931(4) -0.0781(3) 0.2893(2) 0.1046(15) Uani 1 1 d . . . . .
H18A H 0.446358 -0.087091 0.259714 0.157 Uiso 1 1 calc R U . . .
H18B H 0.419094 -0.067318 0.326709 0.157 Uiso 1 1 calc R U . . .
H18C H 0.335178 -0.030311 0.277257 0.157 Uiso 1 1 calc R U . . .
C191 C 0.2706(3) 0.2132(2) 0.58207(13) 0.0582(8) Uani 1 1 d . . . . .
C201 C 0.3649(2) 0.1894(2) 0.61018(15) 0.0622(9) Uani 1 1 d . . . . .
H201 H 0.390379 0.135673 0.628383 0.075 Uiso 1 1 calc R U . . .
C211 C 0.4211(3) 0.2435(2) 0.61156(15) 0.0658(9) Uani 1 1 d . . . . .
H211 H 0.483133 0.227989 0.632464 0.079 Uiso 1 1 calc R U . . .
C221 C 0.3877(3) 0.3193(2) 0.58301(16) 0.0682(9) Uani 1 1 d . . . . .
C231 C 0.2990(3) 0.3420(2) 0.55145(15) 0.0696(9) Uani 1 1 d . . . . .
H231 H 0.277835 0.393589 0.530086 0.084 Uiso 1 1 calc R U . . .
C241 C 0.2395(3) 0.2878(2) 0.55109(15) 0.0690(9) Uani 1 1 d . . . . .
H241 H 0.178270 0.302983 0.529438 0.083 Uiso 1 1 calc R U . . .
C251 C 0.4459(3) 0.3802(2) 0.59122(18) 0.0784(11) Uani 1 1 d . . . . .
C261 C 0.4320(4) 0.4229(3) 0.6432(2) 0.0894(12) Uani 1 1 d . . . . .
C271 C 0.4911(5) 0.4745(3) 0.6524(2) 0.1100(16) Uani 1 1 d . . . . .
H271 H 0.482358 0.504003 0.687526 0.132 Uiso 1 1 calc R U . . .
C281 C 0.5624(5) 0.4844(3) 0.6117(3) 0.1117(17) Uani 1 1 d . . . . .
C291 C 0.5735(4) 0.4422(3) 0.5608(2) 0.1095(16) Uani 1 1 d . . . . .
H291 H 0.620613 0.449094 0.532476 0.131 Uiso 1 1 calc R U . . .
C301 C 0.5165(3) 0.3886(3) 0.5496(2) 0.0888(12) Uani 1 1 d . . . . .
C311 C 0.3599(4) 0.4121(3) 0.6887(2) 0.1058(15) Uani 1 1 d . . . . .
H31A H 0.292367 0.424549 0.671507 0.159 Uiso 1 1 calc R U . . .
H31B H 0.357302 0.449943 0.720388 0.159 Uiso 1 1 calc R U . . .
H31C H 0.382428 0.354568 0.704156 0.159 Uiso 1 1 calc R U . . .
C321 C 0.6266(6) 0.5388(4) 0.6248(3) 0.170(3) Uani 1 1 d . . . . .
H32A H 0.678664 0.510041 0.653459 0.256 Uiso 1 1 calc R U . . .
H32B H 0.583730 0.591154 0.640548 0.256 Uiso 1 1 calc R U . . .
H32C H 0.658983 0.550337 0.588792 0.256 Uiso 1 1 calc R U . . .
C331 C 0.5361(4) 0.3410(3) 0.4937(2) 0.1076(15) Uani 1 1 d . . . . .
H33A H 0.574799 0.282772 0.502519 0.161 Uiso 1 1 calc R U . . .
H33B H 0.574591 0.365468 0.466661 0.161 Uiso 1 1 calc R U . . .
H33C H 0.471372 0.344054 0.475769 0.161 Uiso 1 1 calc R U . . .
C341 C 0.1650(2) -0.0787(2) 0.59531(12) 0.0518(7) Uani 1 1 d . . . . .
C351 C 0.1846(2) -0.1246(2) 0.64809(13) 0.0551(8) Uani 1 1 d . . . . .
C361 C 0.1722(3) -0.2044(2) 0.65125(15) 0.0635(9) Uani 1 1 d D . . . .
H361 H 0.187638 -0.236092 0.686858 0.076 Uiso 1 1 calc R U . . .
C371 C 0.1388(3) -0.2376(2) 0.60477(15) 0.0642(9) Uani 1 1 d D . . . .
C381 C 0.1125(3) -0.1875(2) 0.55363(15) 0.0653(9) Uani 1 1 d D . . . .
H381 H 0.085756 -0.207567 0.521457 0.078 Uiso 1 1 calc R U . . .
C391 C 0.1243(2) -0.1104(2) 0.54902(14) 0.0583(8) Uani 1 1 d . . . . .
H391 H 0.104745 -0.077792 0.514029 0.070 Uiso 1 1 calc R U . . .
C401 C 0.1264(3) -0.3236(2) 0.60659(15) 0.0776(10) Uani 1 1 d D . . . .
C411 C 0.1877(4) -0.3748(3) 0.5571(2) 0.1128(17) Uani 1 1 d D . . . .
H41A H 0.163962 -0.346406 0.519525 0.169 Uiso 1 1 calc R U . . .
H41B H 0.178908 -0.429900 0.558070 0.169 Uiso 1 1 calc R U . . .
H41C H 0.259514 -0.380791 0.562076 0.169 Uiso 1 1 calc R U . . .
C421 C 0.0135(3) -0.3124(3) 0.5989(2) 0.1119(16) Uani 1 1 d D . . . .
H42A H -0.025609 -0.274973 0.628352 0.168 Uiso 1 1 calc R U . . .
H42B H 0.002356 -0.366482 0.603544 0.168 Uiso 1 1 calc R U . . .
H42C H -0.008348 -0.288523 0.559855 0.168 Uiso 1 1 calc R U . . .
C431 C 0.1639(3) -0.3716(3) 0.66394(17) 0.0916(12) Uani 1 1 d D . . . .
H43A H 0.236979 -0.382418 0.667490 0.137 Uiso 1 1 calc R U . . .
H43B H 0.149296 -0.424477 0.664431 0.137 Uiso 1 1 calc R U . . .
H43C H 0.129297 -0.338626 0.696685 0.137 Uiso 1 1 calc R U . . .
C441 C 0.2109(2) -0.00540(19) 0.69752(12) 0.0513(7) Uani 1 1 d . . . . .
C451 C 0.2391(2) 0.0281(2) 0.74839(12) 0.0538(8) Uani 1 1 d . . . . .
C461 C 0.2743(2) -0.0233(2) 0.79751(13) 0.0611(9) Uani 1 1 d D . . . .
H461 H 0.294385 -0.000876 0.830965 0.073 Uiso 1 1 calc R U . . .
C481 C 0.2491(2) -0.1381(2) 0.75050(14) 0.0652(9) Uani 1 1 d D . . . .
H481 H 0.250738 -0.194584 0.752072 0.078 Uiso 1 1 calc R U . . .
C491 C 0.2148(2) -0.0896(2) 0.69991(13) 0.0553(8) Uani 1 1 d . . . . .
C471 C 0.28054(17) -0.1054(2) 0.79833(13) 0.0660(9) Uani 1 1 d D . . . .
Cl1 Cl 0.32830(13) -0.16657(9) 0.86052(7) 0.0813(6) Uani 0.782(5) 1 d D U P A 1
C501 C 0.3211(6) -0.1684(6) 0.8488(4) 0.133(18) Uani 0.218(5) 1 d D U P A 2
C511 C 0.3846(12) -0.1364(11) 0.8892(6) 0.096(7) Uiso 0.218(5) 1 d D . P A 2
H51A H 0.440295 -0.126037 0.867198 0.144 Uiso 0.218(5) 1 calc R U P A 2
H51B H 0.342458 -0.084595 0.906083 0.144 Uiso 0.218(5) 1 calc R U P A 2
H51C H 0.412185 -0.177943 0.920605 0.144 Uiso 0.218(5) 1 calc R U P A 2
C521 C 0.2333(11) -0.1858(12) 0.8803(7) 0.123(9) Uiso 0.218(5) 1 d D . P A 2
H52A H 0.194288 -0.206333 0.852645 0.184 Uiso 0.218(5) 1 calc R U P A 2
H52B H 0.259274 -0.227849 0.911571 0.184 Uiso 0.218(5) 1 calc R U P A 2
H52C H 0.189547 -0.134502 0.897049 0.184 Uiso 0.218(5) 1 calc R U P A 2
C531 C 0.3892(14) -0.2508(8) 0.8248(9) 0.147(11) Uiso 0.218(5) 1 d D . P A 2
H53A H 0.349833 -0.272984 0.798403 0.221 Uiso 0.218(5) 1 calc R U P A 2
H53B H 0.445923 -0.241127 0.803432 0.221 Uiso 0.218(5) 1 calc R U P A 2
H53C H 0.415155 -0.290867 0.857206 0.221 Uiso 0.218(5) 1 calc R U P A 2
C541 C 0.2090(2) 0.16268(19) 0.69508(13) 0.0530(8) Uani 1 1 d . . . . .
C551 C 0.1852(2) 0.2500(2) 0.69720(14) 0.0610(9) Uani 1 1 d . . . . .
H551 H 0.168474 0.282813 0.662117 0.073 Uiso 1 1 calc R U . . .
C561 C 0.1856(2) 0.2881(2) 0.74875(13) 0.0627(9) Uani 1 1 d D . . . .
H561 H 0.167675 0.346926 0.748727 0.075 Uiso 1 1 calc R U . . .
C571 C 0.2117(2) 0.2426(2) 0.80159(13) 0.0597(8) Uani 1 1 d D . . . .
C581 C 0.2310(2) 0.1582(2) 0.80010(13) 0.0579(8) Uani 1 1 d D . . . .
H581 H 0.246660 0.126241 0.835594 0.070 Uiso 1 1 calc R U . . .
C591 C 0.2286(2) 0.1169(2) 0.74789(13) 0.0547(8) Uani 1 1 d . . . . .
C601 C 0.2160(2) 0.28738(19) 0.85785(13) 0.0628(9) Uani 1 1 d D . . . .
C611 C 0.2942(3) 0.3341(3) 0.85048(17) 0.0892(13) Uani 1 1 d D . . . .
H61A H 0.272772 0.376224 0.818833 0.134 Uiso 1 1 calc R U . . .
H61B H 0.360300 0.294596 0.841026 0.134 Uiso 1 1 calc R U . . .
H61C H 0.299233 0.361096 0.886878 0.134 Uiso 1 1 calc R U . . .
C621 C 0.2474(3) 0.2268(2) 0.90979(14) 0.0911(14) Uani 1 1 d D . . . .
H62A H 0.250016 0.257442 0.944859 0.137 Uiso 1 1 calc R U . . .
H62B H 0.314347 0.187005 0.902524 0.137 Uiso 1 1 calc R U . . .
H62C H 0.198109 0.196839 0.915491 0.137 Uiso 1 1 calc R U . . .
C631 C 0.1136(3) 0.3509(2) 0.86905(16) 0.0799(11) Uani 1 1 d D . . . .
H63A H 0.063386 0.322307 0.876488 0.120 Uiso 1 1 calc R U . . .
H63B H 0.093148 0.388608 0.834818 0.120 Uiso 1 1 calc R U . . .
H63C H 0.118147 0.382950 0.903083 0.120 Uiso 1 1 calc R U . . .
B11 B 0.1516(3) 0.1396(2) 0.53658(16) 0.0578(9) Uani 1 1 d . . . . .
F12 F 0.20565(18) 0.36793(11) 0.00808(8) 0.0806(6) Uani 1 1 d . . . . .
F22 F 0.35960(17) 0.38018(11) 0.01733(10) 0.0912(8) Uani 1 1 d . . . . .
N12 N 0.22103(16) 0.48081(13) 0.06213(9) 0.0392(5) Uani 1 1 d . . . . .
N22 N 0.28726(17) 0.33272(13) 0.10077(9) 0.0420(5) Uani 1 1 d . . . . .
C12 C 0.20910(19) 0.50709(15) 0.11745(11) 0.0377(6) Uani 1 1 d . . . . .
C22 C 0.23207(19) 0.44767(15) 0.16472(11) 0.0379(6) Uani 1 1 d . . . . .
C32 C 0.2759(2) 0.36140(16) 0.15560(11) 0.0418(6) Uani 1 1 d . . . . .
C42 C 0.1768(2) 0.53401(16) 0.01270(11) 0.0398(6) Uani 1 1 d . . . . .
C52 C 0.0730(2) 0.57241(16) 0.01015(11) 0.0434(6) Uani 1 1 d . . . . .
H52 H 0.030688 0.562889 0.040538 0.052 Uiso 1 1 calc R U . . .
C62 C 0.0313(2) 0.62504(17) -0.03734(12) 0.0469(7) Uani 1 1 d . . . . .
H62 H -0.039724 0.651785 -0.038853 0.056 Uiso 1 1 calc R U . . .
C72 C 0.0915(2) 0.63919(17) -0.08249(12) 0.0472(7) Uani 1 1 d . . . . .
C82 C 0.1949(2) 0.59685(18) -0.08036(12) 0.0503(7) Uani 1 1 d . . . . .
H82 H 0.236882 0.603940 -0.111702 0.060 Uiso 1 1 calc R U . . .
C92 C 0.2373(2) 0.54487(17) -0.03358(12) 0.0476(7) Uani 1 1 d . . . . .
H92 H 0.307995 0.516377 -0.032885 0.057 Uiso 1 1 calc R U . . .
C102 C 0.0464(2) 0.69849(18) -0.13217(12) 0.0492(7) Uani 1 1 d . . . . .
C112 C 0.0365(3) 0.7829(2) -0.12809(15) 0.0694(10) Uani 1 1 d . . . . .
C122 C -0.0076(3) 0.8371(2) -0.17420(16) 0.0743(10) Uani 1 1 d . . . . .
H122 H -0.013299 0.894210 -0.171901 0.089 Uiso 1 1 calc R U . . .
C132 C -0.0434(3) 0.8107(2) -0.22315(15) 0.0667(9) Uani 1 1 d . . . . .
C142 C -0.0324(2) 0.7267(2) -0.22647(13) 0.0588(8) Uani 1 1 d . . . . .
H142 H -0.056599 0.707821 -0.260095 0.071 Uiso 1 1 calc R U . . .
C152 C 0.0131(2) 0.66936(18) -0.18207(12) 0.0485(7) Uani 1 1 d . . . . .
C162 C 0.0706(4) 0.8154(3) -0.0738(2) 0.1091(17) Uani 1 1 d . . . . .
H16D H 0.064864 0.874072 -0.080434 0.164 Uiso 1 1 calc R U . . .
H16E H 0.141168 0.783267 -0.065225 0.164 Uiso 1 1 calc R U . . .
H16F H 0.027816 0.809732 -0.040779 0.164 Uiso 1 1 calc R U . . .
C172 C -0.0937(3) 0.8719(3) -0.27255(17) 0.0938(14) Uani 1 1 d . . . . .
H17D H -0.158817 0.908883 -0.259162 0.141 Uiso 1 1 calc R U . . .
H17E H -0.104637 0.841158 -0.305903 0.141 Uiso 1 1 calc R U . . .
H17F H -0.049852 0.904866 -0.284328 0.141 Uiso 1 1 calc R U . . .
C182 C 0.0276(3) 0.5783(2) -0.18776(14) 0.0606(8) Uani 1 1 d . . . . .
H18D H -0.000301 0.569446 -0.225123 0.091 Uiso 1 1 calc R U . . .
H18E H -0.007460 0.559057 -0.155742 0.091 Uiso 1 1 calc R U . . .
H18F H 0.099932 0.547063 -0.186121 0.091 Uiso 1 1 calc R U . . .
C192 C 0.3025(2) 0.24639(16) 0.08929(11) 0.0435(6) Uani 1 1 d . . . . .
C202 C 0.2370(2) 0.20750(17) 0.11188(12) 0.0474(7) Uani 1 1 d . . . . .
H202 H 0.181048 0.237633 0.134723 0.057 Uiso 1 1 calc R U . . .
C212 C 0.2522(2) 0.12423(17) 0.10151(12) 0.0498(7) Uani 1 1 d . . . . .
H212 H 0.206719 0.097811 0.117702 0.060 Uiso 1 1 calc R U . . .
C222 C 0.3329(2) 0.07913(16) 0.06780(12) 0.0467(7) Uani 1 1 d . . . . .
C232 C 0.3967(2) 0.11990(17) 0.04373(12) 0.0497(7) Uani 1 1 d . . . . .
H232 H 0.451335 0.090309 0.019781 0.060 Uiso 1 1 calc R U . . .
C242 C 0.3824(2) 0.20337(17) 0.05394(12) 0.0487(7) Uani 1 1 d . . . . .
H242 H 0.426491 0.230531 0.037000 0.058 Uiso 1 1 calc R U . . .
C252 C 0.3510(2) -0.01155(17) 0.05955(12) 0.0480(7) Uani 1 1 d . . . . .
C262 C 0.4289(2) -0.07008(18) 0.09131(13) 0.0549(8) Uani 1 1 d . . . . .
C272 C 0.4447(3) -0.15494(19) 0.08309(16) 0.0622(9) Uani 1 1 d . . . . .
H272 H 0.496975 -0.194700 0.104619 0.075 Uiso 1 1 calc R U . . .
C282 C 0.3882(3) -0.18253(19) 0.04544(16) 0.0611(9) Uani 1 1 d . . . . .
C292 C 0.3131(3) -0.1240(2) 0.01438(15) 0.0665(9) Uani 1 1 d . . . . .
H292 H 0.273712 -0.142206 -0.012449 0.080 Uiso 1 1 calc R U . . .
C302 C 0.2932(3) -0.03930(19) 0.02099(14) 0.0625(9) Uani 1 1 d . . . . .
C312 C 0.4946(3) -0.0427(2) 0.13231(17) 0.0788(11) Uani 1 1 d . . . . .
H31D H 0.534666 -0.090545 0.156248 0.118 Uiso 1 1 calc R U . . .
H31E H 0.451992 -0.000301 0.157648 0.118 Uiso 1 1 calc R U . . .
H31F H 0.540083 -0.019444 0.109800 0.118 Uiso 1 1 calc R U . . .
C322 C 0.4081(3) -0.2751(2) 0.0375(2) 0.0852(13) Uani 1 1 d . . . . .
H32D H 0.481105 -0.303012 0.034529 0.128 Uiso 1 1 calc R U . . .
H32E H 0.374759 -0.283180 0.001821 0.128 Uiso 1 1 calc R U . . .
H32F H 0.381212 -0.298666 0.071110 0.128 Uiso 1 1 calc R U . . .
C332 C 0.2097(4) 0.0220(2) -0.0145(2) 0.1085(17) Uani 1 1 d . . . . .
H33D H 0.177249 -0.008361 -0.039095 0.163 Uiso 1 1 calc R U . . .
H33E H 0.238325 0.057268 -0.039147 0.163 Uiso 1 1 calc R U . . .
H33F H 0.159317 0.056754 0.011907 0.163 Uiso 1 1 calc R U . . .
C342 C 0.17702(19) 0.59615(16) 0.13070(11) 0.0384(6) Uani 1 1 d . . . . .
C352 C 0.14021(19) 0.62089(16) 0.18733(11) 0.0389(6) Uani 1 1 d . . . . .
C362 C 0.1102(2) 0.70592(16) 0.19951(11) 0.0416(6) Uani 1 1 d D . . . .
H362 H 0.083619 0.722195 0.237121 0.050 Uiso 1 1 calc R U . . .
C372 C 0.1170(2) 0.76683(15) 0.16000(12) 0.0424(6) Uani 1 1 d D . . . .
C382 C 0.1596(2) 0.73959(16) 0.10525(12) 0.0456(7) Uani 1 1 d D . . . .
H382 H 0.168523 0.779319 0.077261 0.055 Uiso 1 1 calc R U . . .
C392 C 0.1883(2) 0.65787(16) 0.09138(11) 0.0432(6) Uani 1 1 d . . . . .
H392 H 0.216813 0.642306 0.054060 0.052 Uiso 1 1 calc R U . . .
C402 C 0.0817(2) 0.85947(15) 0.17287(12) 0.0477(7) Uani 1 1 d D . . . .
C412 C -0.0062(3) 0.90390(19) 0.13119(15) 0.0674(9) Uani 1 1 d D . . . .
H41D H -0.031078 0.963211 0.139454 0.101 Uiso 1 1 calc R U . . .
H41E H -0.061061 0.879775 0.136836 0.101 Uiso 1 1 calc R U . . .
H41F H 0.017685 0.896978 0.090770 0.101 Uiso 1 1 calc R U . . .
C422 C 0.0450(3) 0.87567(18) 0.23569(12) 0.0587(8) Uani 1 1 d D . . . .
H42D H 0.101096 0.849685 0.262616 0.088 Uiso 1 1 calc R U . . .
H42E H -0.009855 0.852007 0.243292 0.088 Uiso 1 1 calc R U . . .
H42F H 0.020090 0.935705 0.241440 0.088 Uiso 1 1 calc R U . . .
C432 C 0.1686(2) 0.89511(18) 0.16241(16) 0.0637(9) Uani 1 1 d D . . . .
H43D H 0.224776 0.866724 0.188744 0.095 Uiso 1 1 calc R U . . .
H43E H 0.145303 0.954684 0.169903 0.095 Uiso 1 1 calc R U . . .
H43F H 0.191479 0.886765 0.121876 0.095 Uiso 1 1 calc R U . . .
C442 C 0.19549(19) 0.47424(16) 0.22287(11) 0.0381(6) Uani 1 1 d . . . . .
C452 C 0.20663(19) 0.41528(16) 0.26955(11) 0.0390(6) Uani 1 1 d . . . . .
C462 C 0.1552(2) 0.43928(17) 0.32192(11) 0.0458(7) Uani 1 1 d D . . . .
H462 H 0.161092 0.399178 0.352773 0.055 Uiso 1 1 calc R U . . .
C482 C 0.0910(2) 0.57922(17) 0.28576(11) 0.0468(7) Uani 1 1 d D . . . .
H482 H 0.052851 0.635512 0.291968 0.056 Uiso 1 1 calc R U . . .
C492 C 0.1406(2) 0.55821(16) 0.23249(11) 0.0396(6) Uani 1 1 d . . . . .
C472 C 0.09619(16) 0.52040(17) 0.32933(11) 0.0499(7) Uani 1 1 d D . . . .
Cl2 Cl 0.0228(2) 0.55038(15) 0.39277(10) 0.0758(12) Uani 0.575(4) 1 d D U P B 3
C502 C 0.0404(5) 0.5436(5) 0.3876(3) 0.056(4) Uani 0.425(4) 1 d D U P B 4
C512 C -0.0629(5) 0.5393(5) 0.3812(3) 0.065(2) Uani 0.425(4) 1 d D U P B 4
H51D H -0.099757 0.553894 0.417951 0.098 Uiso 0.425(4) 1 calc R U P B 4
H51E H -0.098068 0.578332 0.350001 0.098 Uiso 0.425(4) 1 calc R U P B 4
H51F H -0.059614 0.482710 0.371430 0.098 Uiso 0.425(4) 1 calc R U P B 4
C522 C 0.0438(6) 0.6301(4) 0.4054(3) 0.062(2) Uani 0.425(4) 1 d D U P B 4
H52D H 0.114381 0.628725 0.408867 0.093 Uiso 0.425(4) 1 calc R U P B 4
H52E H 0.009578 0.672146 0.375593 0.093 Uiso 0.425(4) 1 calc R U P B 4
H52F H 0.009570 0.644159 0.442960 0.093 Uiso 0.425(4) 1 calc R U P B 4
C532 C 0.0972(6) 0.4857(5) 0.4388(3) 0.076(3) Uani 0.425(4) 1 d D U P B 4
H53D H 0.165590 0.489844 0.442060 0.114 Uiso 0.425(4) 1 calc R U P B 4
H53E H 0.060425 0.502693 0.475280 0.114 Uiso 0.425(4) 1 calc R U P B 4
H53F H 0.101564 0.428185 0.431354 0.114 Uiso 0.425(4) 1 calc R U P B 4
C542 C 0.3140(2) 0.30550(16) 0.20637(11) 0.0436(6) Uani 1 1 d . . . . .
C552 C 0.3942(2) 0.23025(18) 0.20282(13) 0.0537(8) Uani 1 1 d . . . . .
H552 H 0.423023 0.213107 0.165831 0.064 Uiso 1 1 calc R U . . .
C562 C 0.4313(2) 0.18135(18) 0.25134(13) 0.0571(8) Uani 1 1 d D . . . .
H562 H 0.485427 0.131132 0.247054 0.069 Uiso 1 1 calc R U . . .
C572 C 0.3924(2) 0.20284(17) 0.30688(12) 0.0496(7) Uani 1 1 d D . . . .
C582 C 0.3153(2) 0.27805(16) 0.31084(12) 0.0452(7) Uani 1 1 d D . . . .
H582 H 0.287337 0.294342 0.348156 0.054 Uiso 1 1 calc R U . . .
C592 C 0.2769(2) 0.33099(16) 0.26251(11) 0.0408(6) Uani 1 1 d . . . . .
C602 C 0.4295(2) 0.14801(18) 0.36171(13) 0.0617(9) Uani 1 1 d D . . . .
C612 C 0.5239(3) 0.0758(2) 0.35043(16) 0.0749(10) Uani 1 1 d D . . . .
H61D H 0.578523 0.097107 0.337359 0.112 Uiso 1 1 calc R U . . .
H61E H 0.509855 0.041555 0.320172 0.112 Uiso 1 1 calc R U . . .
H61F H 0.544389 0.042074 0.386457 0.112 Uiso 1 1 calc R U . . .
C622 C 0.3445(3) 0.1144(3) 0.3823(2) 0.1060(16) Uani 1 1 d D . . . .
H62D H 0.366474 0.078640 0.417292 0.159 Uiso 1 1 calc R U . . .
H62E H 0.328482 0.082124 0.351351 0.159 Uiso 1 1 calc R U . . .
H62F H 0.284276 0.160916 0.391325 0.159 Uiso 1 1 calc R U . . .
C632 C 0.4498(5) 0.1984(3) 0.41036(18) 0.133(2) Uani 1 1 d D . . . .
H63D H 0.471373 0.162517 0.445363 0.199 Uiso 1 1 calc R U . . .
H63E H 0.387925 0.243659 0.418880 0.199 Uiso 1 1 calc R U . . .
H63F H 0.503299 0.221670 0.398396 0.199 Uiso 1 1 calc R U . . .
B12 B 0.2701(3) 0.3893(2) 0.04585(14) 0.0514(8) Uani 1 1 d . . . . .
O13 O 0.5666(9) 0.4438(7) 0.1792(5) 0.227(5) Uani 0.697(9) 1 d D U P C 5
C13 C 0.5189(14) 0.4210(9) 0.1293(6) 0.206(7) Uani 0.697(9) 1 d D U P C 5
H13A H 0.460264 0.403322 0.141488 0.247 Uiso 0.697(9) 1 calc R U P C 5
H13B H 0.567568 0.375489 0.108099 0.247 Uiso 0.697(9) 1 calc R U P C 5
C23 C 0.4860(8) 0.4996(7) 0.0923(6) 0.150(4) Uani 0.697(9) 1 d D U P C 5
H23A H 0.452454 0.490262 0.057009 0.225 Uiso 0.697(9) 1 calc R U P C 5
H23B H 0.438697 0.543789 0.114379 0.225 Uiso 0.697(9) 1 calc R U P C 5
H23C H 0.545198 0.516164 0.081240 0.225 Uiso 0.697(9) 1 calc R U P C 5
C33 C 0.6212(12) 0.3709(12) 0.2115(8) 0.281(9) Uani 0.697(9) 1 d D U P C 5
H33G H 0.678940 0.381051 0.231131 0.338 Uiso 0.697(9) 1 calc R U P C 5
H33H H 0.649068 0.325358 0.184132 0.338 Uiso 0.697(9) 1 calc R U P C 5
C43 C 0.5596(9) 0.3439(6) 0.2557(6) 0.193(5) Uani 0.697(9) 1 d D U P C 5
H43G H 0.601622 0.293474 0.276404 0.290 Uiso 0.697(9) 1 calc R U P C 5
H43H H 0.533094 0.388036 0.283633 0.290 Uiso 0.697(9) 1 calc R U P C 5
H43I H 0.503194 0.332290 0.236591 0.290 Uiso 0.697(9) 1 calc R U P C 5
O14 O 0.5594(12) 0.4296(12) 0.1408(6) 0.135(6) Uani 0.303(9) 1 d D U P C 6
C14 C 0.4702(14) 0.472(2) 0.1098(9) 0.157(9) Uani 0.303(9) 1 d D U P C 6
H14A H 0.433720 0.524076 0.129927 0.189 Uiso 0.303(9) 1 calc R U P C 6
H14B H 0.425403 0.437383 0.108749 0.189 Uiso 0.303(9) 1 calc R U P C 6
C24 C 0.4955(16) 0.4934(16) 0.0493(8) 0.138(7) Uani 0.303(9) 1 d D U P C 6
H24A H 0.433146 0.523153 0.028129 0.207 Uiso 0.303(9) 1 calc R U P C 6
H24B H 0.539210 0.528665 0.050504 0.207 Uiso 0.303(9) 1 calc R U P C 6
H24C H 0.530909 0.442140 0.029367 0.207 Uiso 0.303(9) 1 calc R U P C 6
C34 C 0.5401(12) 0.3945(13) 0.1961(7) 0.119(6) Uani 0.303(9) 1 d D U P C 6
H34A H 0.519050 0.344646 0.191071 0.143 Uiso 0.303(9) 1 calc R U P C 6
H34B H 0.488004 0.435603 0.218691 0.143 Uiso 0.303(9) 1 calc R U P C 6
C44 C 0.6428(12) 0.3726(10) 0.2244(6) 0.096(5) Uani 0.303(9) 1 d D U P C 6
H44A H 0.640327 0.347562 0.263323 0.145 Uiso 0.303(9) 1 calc R U P C 6
H44B H 0.692786 0.332990 0.200487 0.145 Uiso 0.303(9) 1 calc R U P C 6
H44C H 0.662038 0.423075 0.227842 0.145 Uiso 0.303(9) 1 calc R U P C 6


_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
F11 B11 1.365(4) . ?
F21 B11 1.392(4) . ?
N11 C11 1.358(4) . ?
N11 C41 1.431(3) . ?
N11 B11 1.552(5) . ?
N21 C31 1.358(4) . ?
N21 C191 1.433(4) . ?
N21 B11 1.539(4) . ?
C11 C21 1.429(4) . ?
C11 C341 1.462(4) . ?
C21 C31 1.418(4) . ?
C21 C441 1.446(4) . ?
C31 C541 1.461(4) . ?
C41 C51 1.381(4) . ?
C41 C91 1.388(4) . ?
C51 C61 1.387(4) . ?
C51 H51 0.9500 . ?
C61 C71 1.390(4) . ?
C61 H61 0.9500 . ?
C71 C81 1.390(4) . ?
C71 C101 1.498(4) . ?
C81 C91 1.389(4) . ?
C81 H81 0.9500 . ?
C91 H91 0.9500 . ?
C101 C151 1.396(5) . ?
C101 C111 1.405(6) . ?
C111 C121 1.399(5) . ?
C111 C161 1.505(6) . ?
C121 C131 1.388(6) . ?
C121 H121 0.9500 . ?
C131 C141 1.391(6) . ?
C131 C171 1.513(5) . ?
C141 C151 1.390(5) . ?
C141 H141 0.9500 . ?
C151 C181 1.495(6) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C191 C241 1.374(5) . ?
C191 C201 1.403(5) . ?
C201 C211 1.383(5) . ?
C201 H201 0.9500 . ?
C211 C221 1.366(5) . ?
C211 H211 0.9500 . ?
C221 C231 1.377(5) . ?
C221 C251 1.519(5) . ?
C231 C241 1.420(5) . ?
C231 H231 0.9500 . ?
C241 H241 0.9500 . ?
C251 C261 1.396(6) . ?
C251 C301 1.399(6) . ?
C261 C271 1.400(6) . ?
C261 C311 1.488(7) . ?
C271 C281 1.400(8) . ?
C271 H271 0.9500 . ?
C281 C291 1.373(7) . ?
C281 C321 1.512(7) . ?
C291 C301 1.412(6) . ?
C291 H291 0.9500 . ?
C301 C331 1.516(6) . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C341 C351 1.398(4) . ?
C341 C391 1.408(4) . ?
C351 C361 1.416(5) . ?
C351 C491 1.470(4) . ?
C361 C371 1.375(5) . ?
C361 H361 0.9500 . ?
C371 C381 1.406(5) . ?
C371 C401 1.521(4) . ?
C381 C391 1.369(5) . ?
C381 H381 0.9500 . ?
C391 H391 0.9500 . ?
C401 C431 1.528(4) . ?
C401 C411 1.534(4) . ?
C401 C421 1.535(5) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C441 C491 1.411(4) . ?
C441 C451 1.427(4) . ?
C451 C461 1.394(4) . ?
C451 C591 1.466(5) . ?
C461 C471 1.369(5) . ?
C461 H461 0.9500 . ?
C481 C471 1.382(5) . ?
C481 C491 1.396(4) . ?
C481 H481 0.9500 . ?
C471 C501 1.532(7) . ?
C471 Cl1 1.741(3) . ?
C501 C511 1.515(7) . ?
C501 C521 1.516(7) . ?
C501 C531 1.537(7) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C541 C591 1.397(4) . ?
C541 C551 1.414(4) . ?
C551 C561 1.368(4) . ?
C551 H551 0.9500 . ?
C561 C571 1.401(4) . ?
C561 H561 0.9500 . ?
C571 C581 1.372(4) . ?
C571 C601 1.532(4) . ?
C581 C591 1.415(4) . ?
C581 H581 0.9500 . ?
C601 C631 1.518(4) . ?
C601 C621 1.519(4) . ?
C601 C611 1.541(4) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C621 H62A 0.9800 . ?
C621 H62B 0.9800 . ?
C621 H62C 0.9800 . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
F12 B12 1.390(4) . ?
F22 B12 1.369(4) . ?
N12 C12 1.351(3) . ?
N12 C42 1.439(3) . ?
N12 B12 1.544(4) . ?
N22 C32 1.354(3) . ?
N22 C192 1.445(3) . ?
N22 B12 1.530(4) . ?
C12 C22 1.421(4) . ?
C12 C342 1.476(3) . ?
C22 C32 1.419(4) . ?
C22 C442 1.458(3) . ?
C32 C542 1.468(4) . ?
C42 C52 1.387(4) . ?
C42 C92 1.392(4) . ?
C52 C62 1.392(4) . ?
C52 H52 0.9500 . ?
C62 C72 1.387(4) . ?
C62 H62 0.9500 . ?
C72 C82 1.393(4) . ?
C72 C102 1.497(4) . ?
C82 C92 1.377(4) . ?
C82 H82 0.9500 . ?
C92 H92 0.9500 . ?
C102 C112 1.401(4) . ?
C102 C152 1.402(4) . ?
C112 C122 1.389(5) . ?
C112 C162 1.518(5) . ?
C122 C132 1.377(5) . ?
C122 H122 0.9500 . ?
C132 C142 1.388(5) . ?
C132 C172 1.525(4) . ?
C142 C152 1.393(4) . ?
C142 H142 0.9500 . ?
C152 C182 1.504(4) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C192 C202 1.372(4) . ?
C192 C242 1.392(4) . ?
C202 C212 1.390(4) . ?
C202 H202 0.9500 . ?
C212 C222 1.388(4) . ?
C212 H212 0.9500 . ?
C222 C232 1.387(4) . ?
C222 C252 1.497(4) . ?
C232 C242 1.394(4) . ?
C232 H232 0.9500 . ?
C242 H242 0.9500 . ?
C252 C302 1.392(4) . ?
C252 C262 1.406(4) . ?
C262 C272 1.405(4) . ?
C262 C312 1.502(5) . ?
C272 C282 1.364(5) . ?
C272 H272 0.9500 . ?
C282 C292 1.377(5) . ?
C282 C322 1.523(4) . ?
C292 C302 1.389(4) . ?
C292 H292 0.9500 . ?
C302 C332 1.514(5) . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C342 C392 1.403(4) . ?
C342 C352 1.419(3) . ?
C352 C362 1.407(4) . ?
C352 C492 1.457(4) . ?
C362 C372 1.376(4) . ?
C362 H362 0.9500 . ?
C372 C382 1.412(4) . ?
C372 C402 1.530(3) . ?
C382 C392 1.364(4) . ?
C382 H382 0.9500 . ?
C392 H392 0.9500 . ?
C402 C432 1.528(4) . ?
C402 C422 1.529(3) . ?
C402 C412 1.540(4) . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C432 H43D 0.9800 . ?
C432 H43E 0.9800 . ?
C432 H43F 0.9800 . ?
C442 C492 1.412(3) . ?
C442 C452 1.415(4) . ?
C452 C462 1.398(3) . ?
C452 C592 1.469(4) . ?
C462 C472 1.378(4) . ?
C462 H462 0.9500 . ?
C482 C472 1.373(4) . ?
C482 C492 1.398(3) . ?
C482 H482 0.9500 . ?
C472 C502 1.539(6) . ?
C472 Cl2 1.765(3) . ?
C502 C512 1.473(6) . ?
C502 C522 1.552(6) . ?
C502 C532 1.555(6) . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C542 C552 1.410(4) . ?
C542 C592 1.413(4) . ?
C552 C562 1.368(4) . ?
C552 H552 0.9500 . ?
C562 C572 1.394(4) . ?
C562 H562 0.9500 . ?
C572 C582 1.389(4) . ?
C572 C602 1.530(4) . ?
C582 C592 1.400(4) . ?
C582 H582 0.9500 . ?
C602 C632 1.510(4) . ?
C602 C612 1.515(4) . ?
C602 C622 1.531(4) . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C622 H62D 0.9800 . ?
C622 H62E 0.9800 . ?
C622 H62F 0.9800 . ?
C632 H63D 0.9800 . ?
C632 H63E 0.9800 . ?
C632 H63F 0.9800 . ?
O13 C33 1.419(9) . ?
O13 C13 1.452(9) . ?
C13 C23 1.501(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 C43 1.474(10) . ?
C33 H33G 0.9900 . ?
C33 H33H 0.9900 . ?
C43 H43G 0.9800 . ?
C43 H43H 0.9800 . ?
C43 H43I 0.9800 . ?
O14 C14 1.410(10) . ?
O14 C34 1.439(9) . ?
C14 C24 1.488(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 C44 1.507(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C11 N11 C41 120.0(2) . . ?
C11 N11 B11 119.3(2) . . ?
C41 N11 B11 120.4(2) . . ?
C31 N21 C191 118.9(2) . . ?
C31 N21 B11 117.7(3) . . ?
C191 N21 B11 123.2(3) . . ?
N11 C11 C21 119.0(3) . . ?
N11 C11 C341 122.0(3) . . ?
C21 C11 C341 118.8(3) . . ?
C31 C21 C11 120.6(3) . . ?
C31 C21 C441 118.7(3) . . ?
C11 C21 C441 119.3(3) . . ?
N21 C31 C21 120.0(3) . . ?
N21 C31 C541 121.2(3) . . ?
C21 C31 C541 118.8(3) . . ?
C51 C41 C91 119.5(3) . . ?
C51 C41 N11 119.1(3) . . ?
C91 C41 N11 121.5(3) . . ?
C41 C51 C61 120.0(3) . . ?
C41 C51 H51 120.0 . . ?
C61 C51 H51 120.0 . . ?
C51 C61 C71 121.3(3) . . ?
C51 C61 H61 119.4 . . ?
C71 C61 H61 119.4 . . ?
C61 C71 C81 117.8(3) . . ?
C61 C71 C101 120.0(3) . . ?
C81 C71 C101 122.1(3) . . ?
C91 C81 C71 121.2(3) . . ?
C91 C81 H81 119.4 . . ?
C71 C81 H81 119.4 . . ?
C41 C91 C81 119.8(3) . . ?
C41 C91 H91 120.1 . . ?
C81 C91 H91 120.1 . . ?
C151 C101 C111 119.7(3) . . ?
C151 C101 C71 121.4(4) . . ?
C111 C101 C71 118.9(3) . . ?
C121 C111 C101 119.3(4) . . ?
C121 C111 C161 119.3(4) . . ?
C101 C111 C161 121.3(3) . . ?
C131 C121 C111 121.5(4) . . ?
C131 C121 H121 119.3 . . ?
C111 C121 H121 119.3 . . ?
C121 C131 C141 118.0(4) . . ?
C121 C131 C171 120.4(5) . . ?
C141 C131 C171 121.6(4) . . ?
C151 C141 C131 122.2(4) . . ?
C151 C141 H141 118.9 . . ?
C131 C141 H141 118.9 . . ?
C141 C151 C101 119.2(4) . . ?
C141 C151 C181 119.7(4) . . ?
C101 C151 C181 121.1(3) . . ?
C111 C161 H16A 109.5 . . ?
C111 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C111 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C131 C171 H17A 109.5 . . ?
C131 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C131 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C151 C181 H18A 109.5 . . ?
C151 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C151 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C241 C191 C201 119.0(3) . . ?
C241 C191 N21 121.9(3) . . ?
C201 C191 N21 119.1(3) . . ?
C211 C201 C191 120.4(3) . . ?
C211 C201 H201 119.8 . . ?
C191 C201 H201 119.8 . . ?
C221 C211 C201 120.3(3) . . ?
C221 C211 H211 119.9 . . ?
C201 C211 H211 119.9 . . ?
C211 C221 C231 120.6(4) . . ?
C211 C221 C251 118.3(3) . . ?
C231 C221 C251 120.9(3) . . ?
C221 C231 C241 119.5(3) . . ?
C221 C231 H231 120.3 . . ?
C241 C231 H231 120.3 . . ?
C191 C241 C231 120.0(3) . . ?
C191 C241 H241 120.0 . . ?
C231 C241 H241 120.0 . . ?
C261 C251 C301 121.2(4) . . ?
C261 C251 C221 118.0(4) . . ?
C301 C251 C221 120.7(4) . . ?
C251 C261 C271 117.8(5) . . ?
C251 C261 C311 121.7(4) . . ?
C271 C261 C311 120.4(5) . . ?
C281 C271 C261 122.5(5) . . ?
C281 C271 H271 118.8 . . ?
C261 C271 H271 118.8 . . ?
C291 C281 C271 118.2(5) . . ?
C291 C281 C321 121.5(6) . . ?
C271 C281 C321 120.3(6) . . ?
C281 C291 C301 121.6(5) . . ?
C281 C291 H291 119.2 . . ?
C301 C291 H291 119.2 . . ?
C251 C301 C291 118.7(5) . . ?
C251 C301 C331 122.6(4) . . ?
C291 C301 C331 118.7(5) . . ?
C261 C311 H31A 109.5 . . ?
C261 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C261 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C281 C321 H32A 109.5 . . ?
C281 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C281 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C301 C331 H33A 109.5 . . ?
C301 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C301 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C351 C341 C391 118.2(3) . . ?
C351 C341 C11 119.8(3) . . ?
C391 C341 C11 121.8(3) . . ?
C341 C351 C361 119.0(3) . . ?
C341 C351 C491 120.4(3) . . ?
C361 C351 C491 120.6(3) . . ?
C371 C361 C351 122.5(3) . . ?
C371 C361 H361 118.7 . . ?
C351 C361 H361 118.7 . . ?
C361 C371 C381 117.2(3) . . ?
C361 C371 C401 123.7(3) . . ?
C381 C371 C401 119.2(3) . . ?
C391 C381 C371 121.7(3) . . ?
C391 C381 H381 119.2 . . ?
C371 C381 H381 119.2 . . ?
C381 C391 C341 121.0(3) . . ?
C381 C391 H391 119.5 . . ?
C341 C391 H391 119.5 . . ?
C371 C401 C431 112.4(3) . . ?
C371 C401 C411 109.7(3) . . ?
C431 C401 C411 107.5(3) . . ?
C371 C401 C421 107.7(3) . . ?
C431 C401 C421 109.4(3) . . ?
C411 C401 C421 110.2(4) . . ?
C401 C411 H41A 109.5 . . ?
C401 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C401 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C401 C421 H42A 109.5 . . ?
C401 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C401 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C401 C431 H43A 109.5 . . ?
C401 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C401 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C491 C441 C451 118.2(3) . . ?
C491 C441 C21 120.7(3) . . ?
C451 C441 C21 120.7(3) . . ?
C461 C451 C441 119.8(3) . . ?
C461 C451 C591 121.4(3) . . ?
C441 C451 C591 118.7(3) . . ?
C471 C461 C451 121.1(3) . . ?
C471 C461 H461 119.5 . . ?
C451 C461 H461 119.5 . . ?
C471 C481 C491 121.1(3) . . ?
C471 C481 H481 119.4 . . ?
C491 C481 H481 119.4 . . ?
C481 C491 C441 119.8(3) . . ?
C481 C491 C351 121.5(3) . . ?
C441 C491 C351 118.7(3) . . ?
C461 C471 C481 120.0(3) . . ?
C461 C471 C501 125.8(5) . . ?
C481 C471 C501 114.2(5) . . ?
C461 C471 Cl1 118.6(3) . . ?
C481 C471 Cl1 121.5(3) . . ?
C511 C501 C521 112.1(8) . . ?
C511 C501 C471 110.0(8) . . ?
C521 C501 C471 109.4(7) . . ?
C511 C501 C531 107.7(8) . . ?
C521 C501 C531 107.8(9) . . ?
C471 C501 C531 109.7(8) . . ?
C501 C511 H51A 109.5 . . ?
C501 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C501 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C501 C521 H52A 109.5 . . ?
C501 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C501 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C501 C531 H53A 109.5 . . ?
C501 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C501 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C591 C541 C551 117.6(3) . . ?
C591 C541 C31 120.7(3) . . ?
C551 C541 C31 121.4(3) . . ?
C561 C551 C541 121.3(3) . . ?
C561 C551 H551 119.3 . . ?
C541 C551 H551 119.3 . . ?
C551 C561 C571 121.8(3) . . ?
C551 C561 H561 119.1 . . ?
C571 C561 H561 119.1 . . ?
C581 C571 C561 117.1(3) . . ?
C581 C571 C601 122.9(3) . . ?
C561 C571 C601 120.0(3) . . ?
C571 C581 C591 122.7(3) . . ?
C571 C581 H581 118.7 . . ?
C591 C581 H581 118.7 . . ?
C541 C591 C581 119.3(3) . . ?
C541 C591 C451 119.1(3) . . ?
C581 C591 C451 121.4(3) . . ?
C631 C601 C621 110.2(3) . . ?
C631 C601 C571 109.6(2) . . ?
C621 C601 C571 111.7(3) . . ?
C631 C601 C611 108.0(3) . . ?
C621 C601 C611 108.2(3) . . ?
C571 C601 C611 109.1(3) . . ?
C601 C611 H61A 109.5 . . ?
C601 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
C601 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
C601 C621 H62A 109.5 . . ?
C601 C621 H62B 109.5 . . ?
H62A C621 H62B 109.5 . . ?
C601 C621 H62C 109.5 . . ?
H62A C621 H62C 109.5 . . ?
H62B C621 H62C 109.5 . . ?
C601 C631 H63A 109.5 . . ?
C601 C631 H63B 109.5 . . ?
H63A C631 H63B 109.5 . . ?
C601 C631 H63C 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
F11 B11 F21 111.0(3) . . ?
F11 B11 N21 111.4(3) . . ?
F21 B11 N21 108.8(3) . . ?
F11 B11 N11 110.5(3) . . ?
F21 B11 N11 109.2(3) . . ?
N21 B11 N11 105.7(3) . . ?
C12 N12 C42 122.7(2) . . ?
C12 N12 B12 124.0(2) . . ?
C42 N12 B12 112.7(2) . . ?
C32 N22 C192 122.0(2) . . ?
C32 N22 B12 123.5(2) . . ?
C192 N22 B12 113.9(2) . . ?
N12 C12 C22 119.5(2) . . ?
N12 C12 C342 122.0(2) . . ?
C22 C12 C342 118.4(2) . . ?
C32 C22 C12 121.7(2) . . ?
C32 C22 C442 118.6(2) . . ?
C12 C22 C442 119.0(2) . . ?
N22 C32 C22 120.1(2) . . ?
N22 C32 C542 121.2(2) . . ?
C22 C32 C542 118.5(2) . . ?
C52 C42 C92 119.7(2) . . ?
C52 C42 N12 120.0(2) . . ?
C92 C42 N12 120.3(2) . . ?
C42 C52 C62 119.4(3) . . ?
C42 C52 H52 120.3 . . ?
C62 C52 H52 120.3 . . ?
C72 C62 C52 121.3(3) . . ?
C72 C62 H62 119.4 . . ?
C52 C62 H62 119.4 . . ?
C62 C72 C82 118.3(3) . . ?
C62 C72 C102 120.8(3) . . ?
C82 C72 C102 120.9(3) . . ?
C92 C82 C72 121.1(3) . . ?
C92 C82 H82 119.5 . . ?
C72 C82 H82 119.5 . . ?
C82 C92 C42 120.1(3) . . ?
C82 C92 H92 120.0 . . ?
C42 C92 H92 120.0 . . ?
C112 C102 C152 120.5(3) . . ?
C112 C102 C72 119.7(3) . . ?
C152 C102 C72 119.8(3) . . ?
C122 C112 C102 118.7(3) . . ?
C122 C112 C162 120.3(3) . . ?
C102 C112 C162 120.9(3) . . ?
C132 C122 C112 122.1(3) . . ?
C132 C122 H122 119.0 . . ?
C112 C122 H122 119.0 . . ?
C122 C132 C142 118.3(3) . . ?
C122 C132 C172 121.0(4) . . ?
C142 C132 C172 120.7(4) . . ?
C132 C142 C152 122.1(3) . . ?
C132 C142 H142 119.0 . . ?
C152 C142 H142 119.0 . . ?
C142 C152 C102 118.3(3) . . ?
C142 C152 C182 121.0(3) . . ?
C102 C152 C182 120.7(3) . . ?
C112 C162 H16D 109.5 . . ?
C112 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C112 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C132 C172 H17D 109.5 . . ?
C132 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C132 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C152 C182 H18D 109.5 . . ?
C152 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C152 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C202 C192 C242 120.0(2) . . ?
C202 C192 N22 120.2(2) . . ?
C242 C192 N22 119.8(3) . . ?
C192 C202 C212 120.3(3) . . ?
C192 C202 H202 119.8 . . ?
C212 C202 H202 119.8 . . ?
C222 C212 C202 120.9(3) . . ?
C222 C212 H212 119.6 . . ?
C202 C212 H212 119.6 . . ?
C232 C222 C212 118.2(3) . . ?
C232 C222 C252 121.6(2) . . ?
C212 C222 C252 120.2(3) . . ?
C222 C232 C242 121.4(2) . . ?
C222 C232 H232 119.3 . . ?
C242 C232 H232 119.3 . . ?
C192 C242 C232 119.1(3) . . ?
C192 C242 H242 120.4 . . ?
C232 C242 H242 120.4 . . ?
C302 C252 C262 119.2(3) . . ?
C302 C252 C222 121.6(3) . . ?
C262 C252 C222 119.2(3) . . ?
C272 C262 C252 118.4(3) . . ?
C272 C262 C312 120.7(3) . . ?
C252 C262 C312 120.9(3) . . ?
C282 C272 C262 122.6(3) . . ?
C282 C272 H272 118.7 . . ?
C262 C272 H272 118.7 . . ?
C272 C282 C292 117.9(3) . . ?
C272 C282 C322 121.1(3) . . ?
C292 C282 C322 121.1(4) . . ?
C282 C292 C302 122.2(3) . . ?
C282 C292 H292 118.9 . . ?
C302 C292 H292 118.9 . . ?
C292 C302 C252 119.7(3) . . ?
C292 C302 C332 119.7(3) . . ?
C252 C302 C332 120.7(3) . . ?
C262 C312 H31D 109.5 . . ?
C262 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C262 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C282 C322 H32D 109.5 . . ?
C282 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C282 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C302 C332 H33D 109.5 . . ?
C302 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
C302 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
C392 C342 C352 117.5(2) . . ?
C392 C342 C12 123.2(2) . . ?
C352 C342 C12 119.1(2) . . ?
C362 C352 C342 118.6(2) . . ?
C362 C352 C492 121.3(2) . . ?
C342 C352 C492 119.9(2) . . ?
C372 C362 C352 123.7(2) . . ?
C372 C362 H362 118.2 . . ?
C352 C362 H362 118.2 . . ?
C362 C372 C382 116.2(2) . . ?
C362 C372 C402 123.5(2) . . ?
C382 C372 C402 120.3(2) . . ?
C392 C382 C372 121.9(3) . . ?
C392 C382 H382 119.0 . . ?
C372 C382 H382 119.0 . . ?
C382 C392 C342 121.9(2) . . ?
C382 C392 H392 119.1 . . ?
C342 C392 H392 119.1 . . ?
C432 C402 C422 108.6(2) . . ?
C432 C402 C372 109.7(2) . . ?
C422 C402 C372 112.3(2) . . ?
C432 C402 C412 109.3(2) . . ?
C422 C402 C412 108.7(2) . . ?
C372 C402 C412 108.2(2) . . ?
C402 C412 H41D 109.5 . . ?
C402 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C402 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C402 C422 H42D 109.5 . . ?
C402 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C402 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C402 C432 H43D 109.5 . . ?
C402 C432 H43E 109.5 . . ?
H43D C432 H43E 109.5 . . ?
C402 C432 H43F 109.5 . . ?
H43D C432 H43F 109.5 . . ?
H43E C432 H43F 109.5 . . ?
C492 C442 C452 118.7(2) . . ?
C492 C442 C22 120.6(2) . . ?
C452 C442 C22 120.5(2) . . ?
C462 C452 C442 119.7(2) . . ?
C462 C452 C592 121.6(2) . . ?
C442 C452 C592 118.5(2) . . ?
C472 C462 C452 120.8(2) . . ?
C472 C462 H462 119.6 . . ?
C452 C462 H462 119.6 . . ?
C472 C482 C492 121.6(2) . . ?
C472 C482 H482 119.2 . . ?
C492 C482 H482 119.2 . . ?
C482 C492 C442 119.1(2) . . ?
C482 C492 C352 121.9(2) . . ?
C442 C492 C352 119.0(2) . . ?
C482 C472 C462 119.7(2) . . ?
C482 C472 C502 121.4(4) . . ?
C462 C472 C502 118.9(4) . . ?
C482 C472 Cl2 118.7(2) . . ?
C462 C472 Cl2 121.5(2) . . ?
C512 C502 C472 108.2(4) . . ?
C512 C502 C522 113.7(6) . . ?
C472 C502 C522 109.7(5) . . ?
C512 C502 C532 111.2(6) . . ?
C472 C502 C532 111.5(5) . . ?
C522 C502 C532 102.5(5) . . ?
C502 C512 H51D 109.5 . . ?
C502 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
C502 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C502 C522 H52D 109.5 . . ?
C502 C522 H52E 109.5 . . ?
H52D C522 H52E 109.5 . . ?
C502 C522 H52F 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C502 C532 H53D 109.5 . . ?
C502 C532 H53E 109.5 . . ?
H53D C532 H53E 109.5 . . ?
C502 C532 H53F 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
C552 C542 C592 117.4(2) . . ?
C552 C542 C32 122.9(2) . . ?
C592 C542 C32 119.4(2) . . ?
C562 C552 C542 121.6(3) . . ?
C562 C552 H552 119.2 . . ?
C542 C552 H552 119.2 . . ?
C552 C562 C572 122.1(3) . . ?
C552 C562 H562 118.9 . . ?
C572 C562 H562 118.9 . . ?
C582 C572 C562 116.5(2) . . ?
C582 C572 C602 120.0(2) . . ?
C562 C572 C602 123.4(2) . . ?
C572 C582 C592 123.2(2) . . ?
C572 C582 H582 118.4 . . ?
C592 C582 H582 118.4 . . ?
C582 C592 C542 119.0(2) . . ?
C582 C592 C452 121.3(2) . . ?
C542 C592 C452 119.4(2) . . ?
C632 C602 C612 109.4(3) . . ?
C632 C602 C572 110.8(3) . . ?
C612 C602 C572 112.2(3) . . ?
C632 C602 C622 107.3(4) . . ?
C612 C602 C622 109.2(3) . . ?
C572 C602 C622 107.7(3) . . ?
C602 C612 H61D 109.5 . . ?
C602 C612 H61E 109.5 . . ?
H61D C612 H61E 109.5 . . ?
C602 C612 H61F 109.5 . . ?
H61D C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
C602 C622 H62D 109.5 . . ?
C602 C622 H62E 109.5 . . ?
H62D C622 H62E 109.5 . . ?
C602 C622 H62F 109.5 . . ?
H62D C622 H62F 109.5 . . ?
H62E C622 H62F 109.5 . . ?
C602 C632 H63D 109.5 . . ?
C602 C632 H63E 109.5 . . ?
H63D C632 H63E 109.5 . . ?
C602 C632 H63F 109.5 . . ?
H63D C632 H63F 109.5 . . ?
H63E C632 H63F 109.5 . . ?
F22 B12 F12 108.0(3) . . ?
F22 B12 N22 110.6(3) . . ?
F12 B12 N22 109.6(3) . . ?
F22 B12 N12 109.9(3) . . ?
F12 B12 N12 108.6(3) . . ?
N22 B12 N12 110.1(2) . . ?
C33 O13 C13 109.3(12) . . ?
O13 C13 C23 103.4(10) . . ?
O13 C13 H13A 111.1 . . ?
C23 C13 H13A 111.1 . . ?
O13 C13 H13B 111.1 . . ?
C23 C13 H13B 111.1 . . ?
H13A C13 H13B 109.0 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O13 C33 C43 113.6(12) . . ?
O13 C33 H33G 108.9 . . ?
C43 C33 H33G 108.9 . . ?
O13 C33 H33H 108.9 . . ?
C43 C33 H33H 108.9 . . ?
H33G C33 H33H 107.7 . . ?
C33 C43 H43G 109.5 . . ?
C33 C43 H43H 109.5 . . ?
H43G C43 H43H 109.5 . . ?
C33 C43 H43I 109.5 . . ?
H43G C43 H43I 109.5 . . ?
H43H C43 H43I 109.5 . . ?
C14 O14 C34 113.1(12) . . ?
O14 C14 C24 110.1(13) . . ?
O14 C14 H14A 109.6 . . ?
C24 C14 H14A 109.6 . . ?
O14 C14 H14B 109.6 . . ?
C24 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O14 C34 C44 100.9(10) . . ?
O14 C34 H34A 111.6 . . ?
C44 C34 H34A 111.6 . . ?
O14 C34 H34B 111.6 . . ?
C44 C34 H34B 111.6 . . ?
H34A C34 H34B 109.4 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 N11 C11 C21 152.1(3) . . . . ?
B11 N11 C11 C21 -21.5(4) . . . . ?
C41 N11 C11 C341 -31.3(4) . . . . ?
B11 N11 C11 C341 155.1(3) . . . . ?
N11 C11 C21 C31 -2.3(4) . . . . ?
C341 C11 C21 C31 -179.0(2) . . . . ?
N11 C11 C21 C441 -168.6(2) . . . . ?
C341 C11 C21 C441 14.7(4) . . . . ?
C191 N21 C31 C21 -147.3(3) . . . . ?
B11 N21 C31 C21 27.9(4) . . . . ?
C191 N21 C31 C541 35.2(4) . . . . ?
B11 N21 C31 C541 -149.6(3) . . . . ?
C11 C21 C31 N21 -1.0(4) . . . . ?
C441 C21 C31 N21 165.3(2) . . . . ?
C11 C21 C31 C541 176.6(2) . . . . ?
C441 C21 C31 C541 -17.1(4) . . . . ?
C11 N11 C41 C51 -47.5(4) . . . . ?
B11 N11 C41 C51 126.0(3) . . . . ?
C11 N11 C41 C91 131.7(3) . . . . ?
B11 N11 C41 C91 -54.8(4) . . . . ?
C91 C41 C51 C61 -5.4(5) . . . . ?
N11 C41 C51 C61 173.8(3) . . . . ?
C41 C51 C61 C71 0.6(6) . . . . ?
C51 C61 C71 C81 4.0(6) . . . . ?
C51 C61 C71 C101 -173.0(4) . . . . ?
C61 C71 C81 C91 -3.8(5) . . . . ?
C101 C71 C81 C91 173.1(4) . . . . ?
C51 C41 C91 C81 5.6(5) . . . . ?
N11 C41 C91 C81 -173.6(3) . . . . ?
C71 C81 C91 C41 -0.9(5) . . . . ?
C61 C71 C101 C151 -94.7(4) . . . . ?
C81 C71 C101 C151 88.5(5) . . . . ?
C61 C71 C101 C111 83.9(5) . . . . ?
C81 C71 C101 C111 -92.9(4) . . . . ?
C151 C101 C111 C121 2.6(5) . . . . ?
C71 C101 C111 C121 -176.0(3) . . . . ?
C151 C101 C111 C161 -177.7(4) . . . . ?
C71 C101 C111 C161 3.7(6) . . . . ?
C101 C111 C121 C131 -0.6(6) . . . . ?
C161 C111 C121 C131 179.7(4) . . . . ?
C111 C121 C131 C141 -1.0(6) . . . . ?
C111 C121 C131 C171 -178.5(4) . . . . ?
C121 C131 C141 C151 0.7(6) . . . . ?
C171 C131 C141 C151 178.1(3) . . . . ?
C131 C141 C151 C101 1.3(6) . . . . ?
C131 C141 C151 C181 179.5(4) . . . . ?
C111 C101 C151 C141 -2.9(5) . . . . ?
C71 C101 C151 C141 175.7(3) . . . . ?
C111 C101 C151 C181 178.9(4) . . . . ?
C71 C101 C151 C181 -2.5(6) . . . . ?
C31 N21 C191 C241 -139.0(3) . . . . ?
B11 N21 C191 C241 46.0(4) . . . . ?
C31 N21 C191 C201 38.9(4) . . . . ?
B11 N21 C191 C201 -136.1(3) . . . . ?
C241 C191 C201 C211 6.4(5) . . . . ?
N21 C191 C201 C211 -171.6(3) . . . . ?
C191 C201 C211 C221 -3.4(5) . . . . ?
C201 C211 C221 C231 -1.4(5) . . . . ?
C201 C211 C221 C251 173.4(3) . . . . ?
C211 C221 C231 C241 3.1(6) . . . . ?
C251 C221 C231 C241 -171.6(4) . . . . ?
C201 C191 C241 C231 -4.6(5) . . . . ?
N21 C191 C241 C231 173.3(3) . . . . ?
C221 C231 C241 C191 0.0(5) . . . . ?
C211 C221 C251 C261 -76.8(5) . . . . ?
C231 C221 C251 C261 98.0(4) . . . . ?
C211 C221 C251 C301 98.6(5) . . . . ?
C231 C221 C251 C301 -86.5(5) . . . . ?
C301 C251 C261 C271 0.1(6) . . . . ?
C221 C251 C261 C271 175.6(4) . . . . ?
C301 C251 C261 C311 -177.7(4) . . . . ?
C221 C251 C261 C311 -2.2(6) . . . . ?
C251 C261 C271 C281 -0.1(7) . . . . ?
C311 C261 C271 C281 177.7(5) . . . . ?
C261 C271 C281 C291 0.7(8) . . . . ?
C261 C271 C281 C321 -178.0(5) . . . . ?
C271 C281 C291 C301 -1.3(8) . . . . ?
C321 C281 C291 C301 177.4(5) . . . . ?
C261 C251 C301 C291 -0.7(6) . . . . ?
C221 C251 C301 C291 -176.0(4) . . . . ?
C261 C251 C301 C331 177.9(4) . . . . ?
C221 C251 C301 C331 2.5(6) . . . . ?
C281 C291 C301 C251 1.3(7) . . . . ?
C281 C291 C301 C331 -177.3(5) . . . . ?
N11 C11 C341 C351 168.5(3) . . . . ?
C21 C11 C341 C351 -14.9(4) . . . . ?
N11 C11 C341 C391 -16.0(4) . . . . ?
C21 C11 C341 C391 160.6(3) . . . . ?
C391 C341 C351 C361 6.1(4) . . . . ?
C11 C341 C351 C361 -178.2(3) . . . . ?
C391 C341 C351 C491 -172.3(3) . . . . ?
C11 C341 C351 C491 3.4(4) . . . . ?
C341 C351 C361 C371 -2.0(5) . . . . ?
C491 C351 C361 C371 176.4(3) . . . . ?
C351 C361 C371 C381 -2.8(5) . . . . ?
C351 C361 C371 C401 179.0(3) . . . . ?
C361 C371 C381 C391 3.3(5) . . . . ?
C401 C371 C381 C391 -178.4(3) . . . . ?
C371 C381 C391 C341 1.0(5) . . . . ?
C351 C341 C391 C381 -5.7(4) . . . . ?
C11 C341 C391 C381 178.7(3) . . . . ?
C361 C371 C401 C431 -4.9(5) . . . . ?
C381 C371 C401 C431 176.8(3) . . . . ?
C361 C371 C401 C411 -124.5(4) . . . . ?
C381 C371 C401 C411 57.3(4) . . . . ?
C361 C371 C401 C421 115.7(4) . . . . ?
C381 C371 C401 C421 -62.6(4) . . . . ?
C31 C21 C441 C491 -169.7(3) . . . . ?
C11 C21 C441 C491 -3.2(4) . . . . ?
C31 C21 C441 C451 2.7(4) . . . . ?
C11 C21 C441 C451 169.2(3) . . . . ?
C491 C441 C451 C461 3.3(4) . . . . ?
C21 C441 C451 C461 -169.3(3) . . . . ?
C491 C441 C451 C591 -175.8(3) . . . . ?
C21 C441 C451 C591 11.7(4) . . . . ?
C441 C451 C461 C471 -1.4(4) . . . . ?
C591 C451 C461 C471 177.7(2) . . . . ?
C471 C481 C491 C441 -0.8(4) . . . . ?
C471 C481 C491 C351 177.8(2) . . . . ?
C451 C441 C491 C481 -2.2(4) . . . . ?
C21 C441 C491 C481 170.4(3) . . . . ?
C451 C441 C491 C351 179.1(3) . . . . ?
C21 C441 C491 C351 -8.3(4) . . . . ?
C341 C351 C491 C481 -170.4(3) . . . . ?
C361 C351 C491 C481 11.2(4) . . . . ?
C341 C351 C491 C441 8.2(4) . . . . ?
C361 C351 C491 C441 -170.2(3) . . . . ?
C451 C461 C471 C481 -1.7(3) . . . . ?
C451 C461 C471 C501 177.9(4) . . . . ?
C451 C461 C471 Cl1 178.4(2) . . . . ?
C491 C481 C471 C461 2.8(3) . . . . ?
C491 C481 C471 C501 -176.9(4) . . . . ?
C491 C481 C471 Cl1 -177.3(3) . . . . ?
C461 C471 C501 C511 -18.6(8) . . . . ?
C481 C471 C501 C511 161.0(8) . . . . ?
C461 C471 C501 C521 105.0(9) . . . . ?
C481 C471 C501 C521 -75.4(9) . . . . ?
C461 C471 C501 C531 -137.0(9) . . . . ?
C481 C471 C501 C531 42.7(9) . . . . ?
N21 C31 C541 C591 -164.9(3) . . . . ?
C21 C31 C541 C591 17.6(4) . . . . ?
N21 C31 C541 C551 21.0(4) . . . . ?
C21 C31 C541 C551 -156.5(3) . . . . ?
C591 C541 C551 C561 2.9(5) . . . . ?
C31 C541 C551 C561 177.1(3) . . . . ?
C541 C551 C561 C571 1.4(5) . . . . ?
C551 C561 C571 C581 -3.9(5) . . . . ?
C551 C561 C571 C601 177.1(3) . . . . ?
C561 C571 C581 C591 2.1(5) . . . . ?
C601 C571 C581 C591 -178.9(3) . . . . ?
C551 C541 C591 C581 -4.5(4) . . . . ?
C31 C541 C591 C581 -178.8(3) . . . . ?
C551 C541 C591 C451 171.2(3) . . . . ?
C31 C541 C591 C451 -3.1(4) . . . . ?
C571 C581 C591 C541 2.1(5) . . . . ?
C571 C581 C591 C451 -173.5(3) . . . . ?
C461 C451 C591 C541 169.6(3) . . . . ?
C441 C451 C591 C541 -11.4(4) . . . . ?
C461 C451 C591 C581 -14.7(4) . . . . ?
C441 C451 C591 C581 164.3(3) . . . . ?
C581 C571 C601 C631 -120.4(4) . . . . ?
C561 C571 C601 C631 58.6(4) . . . . ?
C581 C571 C601 C621 2.0(5) . . . . ?
C561 C571 C601 C621 -179.0(3) . . . . ?
C581 C571 C601 C611 121.5(4) . . . . ?
C561 C571 C601 C611 -59.5(4) . . . . ?
C31 N21 B11 F11 -166.0(2) . . . . ?
C191 N21 B11 F11 9.0(4) . . . . ?
C31 N21 B11 F21 71.3(4) . . . . ?
C191 N21 B11 F21 -113.7(3) . . . . ?
C31 N21 B11 N11 -45.9(3) . . . . ?
C191 N21 B11 N11 129.1(3) . . . . ?
C11 N11 B11 F11 163.8(3) . . . . ?
C41 N11 B11 F11 -9.8(4) . . . . ?
C11 N11 B11 F21 -73.8(3) . . . . ?
C41 N11 B11 F21 112.6(3) . . . . ?
C11 N11 B11 N21 43.1(4) . . . . ?
C41 N11 B11 N21 -130.5(3) . . . . ?
C42 N12 C12 C22 164.1(2) . . . . ?
B12 N12 C12 C22 -7.3(4) . . . . ?
C42 N12 C12 C342 -18.7(4) . . . . ?
B12 N12 C12 C342 170.0(3) . . . . ?
N12 C12 C22 C32 5.8(4) . . . . ?
C342 C12 C22 C32 -171.6(2) . . . . ?
N12 C12 C22 C442 -164.5(2) . . . . ?
C342 C12 C22 C442 18.1(4) . . . . ?
C192 N22 C32 C22 -161.2(3) . . . . ?
B12 N22 C32 C22 9.6(4) . . . . ?
C192 N22 C32 C542 22.6(4) . . . . ?
B12 N22 C32 C542 -166.5(3) . . . . ?
C12 C22 C32 N22 -7.0(4) . . . . ?
C442 C22 C32 N22 163.3(2) . . . . ?
C12 C22 C32 C542 169.3(2) . . . . ?
C442 C22 C32 C542 -20.4(4) . . . . ?
C12 N12 C42 C52 -57.5(4) . . . . ?
B12 N12 C42 C52 114.8(3) . . . . ?
C12 N12 C42 C92 124.8(3) . . . . ?
B12 N12 C42 C92 -63.0(3) . . . . ?
C92 C42 C52 C62 -3.5(4) . . . . ?
N12 C42 C52 C62 178.7(2) . . . . ?
C42 C52 C62 C72 0.7(4) . . . . ?
C52 C62 C72 C82 2.4(4) . . . . ?
C52 C62 C72 C102 -177.6(3) . . . . ?
C62 C72 C82 C92 -2.7(4) . . . . ?
C102 C72 C82 C92 177.3(3) . . . . ?
C72 C82 C92 C42 -0.1(4) . . . . ?
C52 C42 C92 C82 3.2(4) . . . . ?
N12 C42 C92 C82 -179.0(2) . . . . ?
C62 C72 C102 C112 88.3(4) . . . . ?
C82 C72 C102 C112 -91.7(4) . . . . ?
C62 C72 C102 C152 -90.8(3) . . . . ?
C82 C72 C102 C152 89.2(4) . . . . ?
C152 C102 C112 C122 0.5(5) . . . . ?
C72 C102 C112 C122 -178.6(3) . . . . ?
C152 C102 C112 C162 178.9(4) . . . . ?
C72 C102 C112 C162 -0.2(5) . . . . ?
C102 C112 C122 C132 1.2(6) . . . . ?
C162 C112 C122 C132 -177.3(4) . . . . ?
C112 C122 C132 C142 -1.5(6) . . . . ?
C112 C122 C132 C172 178.6(4) . . . . ?
C122 C132 C142 C152 0.2(5) . . . . ?
C172 C132 C142 C152 -179.9(3) . . . . ?
C132 C142 C152 C102 1.4(4) . . . . ?
C132 C142 C152 C182 -177.7(3) . . . . ?
C112 C102 C152 C142 -1.7(4) . . . . ?
C72 C102 C152 C142 177.4(3) . . . . ?
C112 C102 C152 C182 177.4(3) . . . . ?
C72 C102 C152 C182 -3.5(4) . . . . ?
C32 N22 C192 C202 52.5(4) . . . . ?
B12 N22 C192 C202 -119.2(3) . . . . ?
C32 N22 C192 C242 -129.2(3) . . . . ?
B12 N22 C192 C242 59.1(3) . . . . ?
C242 C192 C202 C212 2.5(4) . . . . ?
N22 C192 C202 C212 -179.2(3) . . . . ?
C192 C202 C212 C222 -0.6(4) . . . . ?
C202 C212 C222 C232 -1.4(4) . . . . ?
C202 C212 C222 C252 176.9(3) . . . . ?
C212 C222 C232 C242 1.5(4) . . . . ?
C252 C222 C232 C242 -176.8(3) . . . . ?
C202 C192 C242 C232 -2.3(4) . . . . ?
N22 C192 C242 C232 179.4(3) . . . . ?
C222 C232 C242 C192 0.3(4) . . . . ?
C232 C222 C252 C302 -104.4(4) . . . . ?
C212 C222 C252 C302 77.4(4) . . . . ?
C232 C222 C252 C262 75.3(4) . . . . ?
C212 C222 C252 C262 -103.0(3) . . . . ?
C302 C252 C262 C272 -0.5(4) . . . . ?
C222 C252 C262 C272 179.9(3) . . . . ?
C302 C252 C262 C312 178.6(3) . . . . ?
C222 C252 C262 C312 -1.1(4) . . . . ?
C252 C262 C272 C282 0.4(5) . . . . ?
C312 C262 C272 C282 -178.7(3) . . . . ?
C262 C272 C282 C292 0.3(5) . . . . ?
C262 C272 C282 C322 179.7(3) . . . . ?
C272 C282 C292 C302 -0.9(5) . . . . ?
C322 C282 C292 C302 179.7(3) . . . . ?
C282 C292 C302 C252 0.8(5) . . . . ?
C282 C292 C302 C332 180.0(4) . . . . ?
C262 C252 C302 C292 -0.1(5) . . . . ?
C222 C252 C302 C292 179.5(3) . . . . ?
C262 C252 C302 C332 -179.2(4) . . . . ?
C222 C252 C302 C332 0.4(5) . . . . ?
N12 C12 C342 C392 -21.7(4) . . . . ?
C22 C12 C342 C392 155.6(3) . . . . ?
N12 C12 C342 C352 163.5(2) . . . . ?
C22 C12 C342 C352 -19.3(4) . . . . ?
C392 C342 C352 C362 4.7(4) . . . . ?
C12 C342 C352 C362 179.8(2) . . . . ?
C392 C342 C352 C492 -171.2(2) . . . . ?
C12 C342 C352 C492 3.9(4) . . . . ?
C342 C352 C362 C372 -1.9(4) . . . . ?
C492 C352 C362 C372 173.9(3) . . . . ?
C352 C362 C372 C382 -1.8(4) . . . . ?
C352 C362 C372 C402 178.4(2) . . . . ?
C362 C372 C382 C392 2.7(4) . . . . ?
C402 C372 C382 C392 -177.4(3) . . . . ?
C372 C382 C392 C342 0.1(4) . . . . ?
C352 C342 C392 C382 -3.9(4) . . . . ?
C12 C342 C392 C382 -178.8(3) . . . . ?
C362 C372 C402 C432 124.7(3) . . . . ?
C382 C372 C402 C432 -55.1(3) . . . . ?
C362 C372 C402 C422 3.9(4) . . . . ?
C382 C372 C402 C422 -175.9(3) . . . . ?
C362 C372 C402 C412 -116.1(3) . . . . ?
C382 C372 C402 C412 64.1(3) . . . . ?
C32 C22 C442 C492 -172.4(2) . . . . ?
C12 C22 C442 C492 -1.8(4) . . . . ?
C32 C22 C442 C452 2.0(4) . . . . ?
C12 C22 C442 C452 172.6(2) . . . . ?
C492 C442 C452 C462 6.4(4) . . . . ?
C22 C442 C452 C462 -168.2(2) . . . . ?
C492 C442 C452 C592 -170.3(2) . . . . ?
C22 C442 C452 C592 15.1(4) . . . . ?
C442 C452 C462 C472 -2.0(4) . . . . ?
C592 C452 C462 C472 174.6(2) . . . . ?
C472 C482 C492 C442 1.4(4) . . . . ?
C472 C482 C492 C352 -176.5(2) . . . . ?
C452 C442 C492 C482 -6.0(4) . . . . ?
C22 C442 C492 C482 168.5(2) . . . . ?
C452 C442 C492 C352 171.8(2) . . . . ?
C22 C442 C492 C352 -13.6(4) . . . . ?
C362 C352 C492 C482 14.5(4) . . . . ?
C342 C352 C492 C482 -169.8(3) . . . . ?
C362 C352 C492 C442 -163.4(2) . . . . ?
C342 C352 C492 C442 12.4(4) . . . . ?
C492 C482 C472 C462 3.1(3) . . . . ?
C492 C482 C472 C502 -179.2(3) . . . . ?
C492 C482 C472 Cl2 -174.6(2) . . . . ?
C452 C462 C472 C482 -2.8(3) . . . . ?
C452 C462 C472 C502 179.5(3) . . . . ?
C452 C462 C472 Cl2 174.9(2) . . . . ?
C482 C472 C502 C512 87.7(5) . . . . ?
C462 C472 C502 C512 -94.6(5) . . . . ?
C482 C472 C502 C522 -36.9(5) . . . . ?
C462 C472 C502 C522 140.8(4) . . . . ?
C482 C472 C502 C532 -149.7(5) . . . . ?
C462 C472 C502 C532 28.0(5) . . . . ?
N22 C32 C542 C552 24.7(4) . . . . ?
C22 C32 C542 C552 -151.5(3) . . . . ?
N22 C32 C542 C592 -162.0(3) . . . . ?
C22 C32 C542 C592 21.8(4) . . . . ?
C592 C542 C552 C562 3.4(5) . . . . ?
C32 C542 C552 C562 176.8(3) . . . . ?
C542 C552 C562 C572 0.0(5) . . . . ?
C552 C562 C572 C582 -1.8(5) . . . . ?
C552 C562 C572 C602 177.6(3) . . . . ?
C562 C572 C582 C592 0.0(4) . . . . ?
C602 C572 C582 C592 -179.4(3) . . . . ?
C572 C582 C592 C542 3.4(4) . . . . ?
C572 C582 C592 C452 -170.6(3) . . . . ?
C552 C542 C592 C582 -4.9(4) . . . . ?
C32 C542 C592 C582 -178.6(3) . . . . ?
C552 C542 C592 C452 169.1(3) . . . . ?
C32 C542 C592 C452 -4.5(4) . . . . ?
C462 C452 C592 C582 -16.5(4) . . . . ?
C442 C452 C592 C582 160.1(3) . . . . ?
C462 C452 C592 C542 169.6(3) . . . . ?
C442 C452 C592 C542 -13.8(4) . . . . ?
C582 C572 C602 C632 -48.5(4) . . . . ?
C562 C572 C602 C632 132.2(4) . . . . ?
C582 C572 C602 C612 -171.1(3) . . . . ?
C562 C572 C602 C612 9.6(4) . . . . ?
C582 C572 C602 C622 68.6(4) . . . . ?
C562 C572 C602 C622 -110.7(4) . . . . ?
C32 N22 B12 F22 111.8(3) . . . . ?
C192 N22 B12 F22 -76.7(3) . . . . ?
C32 N22 B12 F12 -129.3(3) . . . . ?
C192 N22 B12 F12 42.3(3) . . . . ?
C32 N22 B12 N12 -10.0(4) . . . . ?
C192 N22 B12 N12 161.6(2) . . . . ?
C12 N12 B12 F22 -113.3(3) . . . . ?
C42 N12 B12 F22 74.6(3) . . . . ?
C12 N12 B12 F12 128.8(3) . . . . ?
C42 N12 B12 F12 -43.3(3) . . . . ?
C12 N12 B12 N22 8.8(4) . . . . ?
C42 N12 B12 N22 -163.3(2) . . . . ?
C33 O13 C13 C23 -167.1(11) . . . . ?
C13 O13 C33 C43 -87.6(19) . . . . ?
C34 O14 C14 C24 -170(2) . . . . ?
C14 O14 C34 C44 -167(2) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_l1325b
_database_code_depnum_ccdc_archive 'CCDC 2340033'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H69 B F2 N2 [+ solvent]'
_chemical_formula_sum            'C63 H69 B F2 N2 [+ solvent]'
_chemical_formula_weight         903.01

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'
F F 0.0171 0.0103 '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'

_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                   12.7674(6)
_cell_length_b                   25.8067(10)
_cell_length_c                   19.4442(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.287(2)
_cell_angle_gamma                90
_cell_volume                     6401.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32039
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      27.55

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0152959 -0.0336307 -0.0230656 0.0041286 -0.0176425 0.0458044
-0.0767650 -0.0076500 -0.0042348

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.937
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78517
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.312
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14718
_reflns_number_gt                8554
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs, Squeeze'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0689P)²+0.5252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14718
_refine_ls_number_parameters     684
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.082
_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
N1 N 0.49788(11) 0.34766(5) 0.33121(7) 0.0410(3) Uani 1 1 d D . . . .
N2 N 0.37093(11) 0.41023(5) 0.37785(7) 0.0401(3) Uani 1 1 d D . . . .
C1 C 0.46544(13) 0.36140(6) 0.26733(8) 0.0372(4) Uani 1 1 d . . . . .
C2 C 0.38785(13) 0.39933(6) 0.25634(8) 0.0388(4) Uani 1 1 d . . . . .
C3 C 0.34542(13) 0.42455(6) 0.31345(8) 0.0384(4) Uani 1 1 d . . . . .
C4 C 0.58196(14) 0.31055(6) 0.34224(8) 0.0420(4) Uani 1 1 d . . . . .
C5 C 0.56198(15) 0.25799(7) 0.33698(10) 0.0499(4) Uani 1 1 d . . . . .
H5 H 0.493028 0.245876 0.326101 0.060 Uiso 1 1 calc R U . . .
C6 C 0.64359(16) 0.22324(7) 0.34774(10) 0.0546(5) Uani 1 1 d . . . . .
H6 H 0.629785 0.187182 0.343631 0.065 Uiso 1 1 calc R U . . .
C7 C 0.74427(15) 0.23948(7) 0.36426(9) 0.0482(4) Uani 1 1 d . . . . .
C8 C 0.76149(16) 0.29235(7) 0.37165(10) 0.0555(5) Uani 1 1 d . . . . .
H8 H 0.829826 0.304441 0.384367 0.067 Uiso 1 1 calc R U . . .
C9 C 0.68098(15) 0.32786(7) 0.36083(10) 0.0513(5) Uani 1 1 d . . . . .
H9 H 0.694123 0.363893 0.366234 0.062 Uiso 1 1 calc R U . . .
C10 C 0.83297(15) 0.20151(7) 0.37245(10) 0.0517(5) Uani 1 1 d . . . . .
C11 C 0.8907(2) 0.18875(10) 0.31500(11) 0.0823(8) Uani 1 1 d . . . . .
C12 C 0.9738(2) 0.15449(10) 0.32286(13) 0.0871(8) Uani 1 1 d . . . . .
H12 H 1.012727 0.145873 0.283843 0.104 Uiso 1 1 calc R U . . .
C13 C 1.00161(17) 0.13259(8) 0.38528(12) 0.0631(5) Uani 1 1 d . . . . .
C14 C 0.94263(16) 0.14517(7) 0.44121(11) 0.0565(5) Uani 1 1 d . . . . .
H14 H 0.960682 0.130182 0.484711 0.068 Uiso 1 1 calc R U . . .
C15 C 0.85784(15) 0.17900(7) 0.43580(10) 0.0493(4) Uani 1 1 d . . . . .
C16 C 0.8628(3) 0.21184(18) 0.24495(14) 0.160(2) Uani 1 1 d . . . . .
H16A H 0.910372 0.198188 0.211031 0.240 Uiso 1 1 calc R U . . .
H16B H 0.869433 0.249634 0.247247 0.240 Uiso 1 1 calc R U . . .
H16C H 0.790442 0.202608 0.231301 0.240 Uiso 1 1 calc R U . . .
C17 C 1.0950(2) 0.09644(9) 0.39290(14) 0.0870(8) Uani 1 1 d . . . . .
H17A H 1.107662 0.087760 0.441588 0.130 Uiso 1 1 calc R U . . .
H17B H 1.157152 0.113542 0.375440 0.130 Uiso 1 1 calc R U . . .
H17C H 1.080645 0.064669 0.366579 0.130 Uiso 1 1 calc R U . . .
C18 C 0.79374(17) 0.19024(9) 0.49753(11) 0.0656(6) Uani 1 1 d . . . . .
H18A H 0.793506 0.227633 0.506292 0.098 Uiso 1 1 calc R U . . .
H18B H 0.824383 0.172173 0.537848 0.098 Uiso 1 1 calc R U . . .
H18C H 0.721678 0.178211 0.488584 0.098 Uiso 1 1 calc R U . . .
C19 C 0.33261(14) 0.43876(6) 0.43616(8) 0.0419(4) Uani 1 1 d . . . . .
C20 C 0.25650(16) 0.41749(7) 0.47525(10) 0.0556(5) Uani 1 1 d . . . . .
H20 H 0.227448 0.384689 0.463134 0.067 Uiso 1 1 calc R U . . .
C21 C 0.22180(17) 0.44357(7) 0.53226(10) 0.0596(5) Uani 1 1 d . . . . .
H21 H 0.168910 0.428443 0.558806 0.072 Uiso 1 1 calc R U . . .
C22 C 0.26307(15) 0.49142(7) 0.55121(9) 0.0464(4) Uani 1 1 d . . . . .
C23 C 0.34027(16) 0.51173(7) 0.51161(10) 0.0567(5) Uani 1 1 d . . . . .
H23 H 0.370191 0.544297 0.523940 0.068 Uiso 1 1 calc R U . . .
C24 C 0.37541(16) 0.48621(7) 0.45464(10) 0.0532(5) Uani 1 1 d . . . . .
H24 H 0.428695 0.501147 0.428256 0.064 Uiso 1 1 calc R U . . .
C25 C 0.22459(15) 0.51973(7) 0.61269(9) 0.0499(4) Uani 1 1 d . . . . .
C26 C 0.14353(14) 0.55614(7) 0.60449(9) 0.0477(4) Uani 1 1 d . . . . .
C27 C 0.10876(15) 0.58155(7) 0.66281(10) 0.0523(5) Uani 1 1 d . . . . .
H27 H 0.054444 0.606543 0.657287 0.063 Uiso 1 1 calc R U . . .
C28 C 0.15018(17) 0.57176(8) 0.72788(11) 0.0591(5) Uani 1 1 d . . . . .
C29 C 0.23088(19) 0.53638(9) 0.73438(11) 0.0724(6) Uani 1 1 d . . . . .
H29 H 0.261300 0.529618 0.778860 0.087 Uiso 1 1 calc R U . . .
C30 C 0.26932(18) 0.51028(9) 0.67825(10) 0.0669(6) Uani 1 1 d . . . . .
C31 C 0.09521(17) 0.56836(9) 0.53467(11) 0.0662(6) Uani 1 1 d . . . . .
H31A H 0.145571 0.587659 0.507843 0.099 Uiso 1 1 calc R U . . .
H31B H 0.032067 0.589362 0.539842 0.099 Uiso 1 1 calc R U . . .
H31C H 0.076478 0.536024 0.510781 0.099 Uiso 1 1 calc R U . . .
C32 C 0.1078(2) 0.59839(10) 0.79056(12) 0.0821(7) Uani 1 1 d . . . . .
H32A H 0.115412 0.635998 0.785831 0.123 Uiso 1 1 calc R U . . .
H32B H 0.147139 0.586678 0.832003 0.123 Uiso 1 1 calc R U . . .
H32C H 0.033547 0.589701 0.794334 0.123 Uiso 1 1 calc R U . . .
C33 C 0.3582(3) 0.47215(14) 0.68900(13) 0.1167(12) Uani 1 1 d . . . . .
H33A H 0.372851 0.467238 0.738426 0.175 Uiso 1 1 calc R U . . .
H33B H 0.420920 0.485584 0.667669 0.175 Uiso 1 1 calc R U . . .
H33C H 0.338432 0.438898 0.667888 0.175 Uiso 1 1 calc R U . . .
C34 C 0.51209(13) 0.33391(6) 0.20833(8) 0.0385(4) Uani 1 1 d . . . . .
C35 C 0.45226(14) 0.29777(7) 0.17184(9) 0.0493(4) Uani 1 1 d . . . . .
H35 H 0.381366 0.292220 0.183000 0.059 Uiso 1 1 calc R U . . .
C36 C 0.49507(15) 0.26953(7) 0.11900(10) 0.0522(5) Uani 1 1 d . . . . .
H36 H 0.452609 0.244763 0.094851 0.063 Uiso 1 1 calc R U . . .
C37 C 0.59747(14) 0.27636(7) 0.10053(9) 0.0464(4) Uani 1 1 d . . . . .
C38 C 0.65628(14) 0.31310(7) 0.13718(10) 0.0505(5) Uani 1 1 d . . . . .
H38 H 0.726726 0.319164 0.125391 0.061 Uiso 1 1 calc R U . . .
C39 C 0.61500(14) 0.34118(7) 0.19050(9) 0.0464(4) Uani 1 1 d . . . . .
H39 H 0.657699 0.365634 0.215049 0.056 Uiso 1 1 calc R U . . .
C40 C 0.64791(15) 0.24506(8) 0.04318(10) 0.0564(5) Uani 1 1 d . . . . .
C41 C 0.56785(18) 0.21064(9) 0.00418(12) 0.0743(7) Uani 1 1 d . . . . .
H41A H 0.512406 0.232319 -0.016992 0.111 Uiso 1 1 calc R U . . .
H41B H 0.537084 0.186250 0.036316 0.111 Uiso 1 1 calc R U . . .
H41C H 0.602852 0.191325 -0.031723 0.111 Uiso 1 1 calc R U . . .
C42 C 0.69609(18) 0.28203(10) -0.00856(11) 0.0736(6) Uani 1 1 d . . . . .
H42A H 0.730310 0.261888 -0.044018 0.110 Uiso 1 1 calc R U . . .
H42B H 0.747970 0.304261 0.015411 0.110 Uiso 1 1 calc R U . . .
H42C H 0.640798 0.303584 -0.030163 0.110 Uiso 1 1 calc R U . . .
C43 C 0.73506(18) 0.21068(9) 0.07575(11) 0.0697(6) Uani 1 1 d . . . . .
H43A H 0.704548 0.186425 0.108156 0.105 Uiso 1 1 calc R U . . .
H43B H 0.787062 0.232517 0.100276 0.105 Uiso 1 1 calc R U . . .
H43C H 0.769050 0.191227 0.039545 0.105 Uiso 1 1 calc R U . . .
C44 C 0.35217(13) 0.41514(6) 0.18540(8) 0.0393(4) Uani 1 1 d . . . . .
C45 C 0.24745(14) 0.40986(7) 0.16302(9) 0.0483(4) Uani 1 1 d . . . . .
H45 H 0.199651 0.392647 0.191463 0.058 Uiso 1 1 calc R U . . .
C46 C 0.21252(15) 0.42930(8) 0.10018(10) 0.0528(5) Uani 1 1 d . . . . .
H46 H 0.140612 0.425381 0.086696 0.063 Uiso 1 1 calc R U . . .
C47 C 0.27852(14) 0.45443(7) 0.05573(9) 0.0463(4) Uani 1 1 d . . . . .
C48 C 0.38323(14) 0.45716(7) 0.07649(9) 0.0443(4) Uani 1 1 d . . . . .
H48 H 0.431767 0.472245 0.046587 0.053 Uiso 1 1 calc R U . . .
C49 C 0.41898(13) 0.43835(6) 0.14002(8) 0.0412(4) Uani 1 1 d . . . . .
H49 H 0.491296 0.441453 0.152824 0.049 Uiso 1 1 calc R U . . .
C50 C 0.23452(16) 0.47961(8) -0.01112(10) 0.0594(5) Uani 1 1 d . . . . .
C51 C 0.1727(2) 0.43968(11) -0.05464(13) 0.0918(8) Uani 1 1 d . . . . .
H51A H 0.219926 0.411955 -0.068450 0.138 Uiso 1 1 calc R U . . .
H51B H 0.141781 0.456572 -0.095769 0.138 Uiso 1 1 calc R U . . .
H51C H 0.116857 0.424962 -0.027527 0.138 Uiso 1 1 calc R U . . .
C52 C 0.32162(19) 0.50141(10) -0.05521(11) 0.0778(7) Uani 1 1 d . . . . .
H52A H 0.361127 0.527873 -0.028975 0.117 Uiso 1 1 calc R U . . .
H52B H 0.290268 0.516933 -0.097177 0.117 Uiso 1 1 calc R U . . .
H52C H 0.368985 0.473330 -0.067589 0.117 Uiso 1 1 calc R U . . .
C53 C 0.16216(18) 0.52433(9) 0.00856(12) 0.0751(6) Uani 1 1 d . . . . .
H53A H 0.104426 0.510704 0.034957 0.113 Uiso 1 1 calc R U . . .
H53B H 0.133752 0.541208 -0.033300 0.113 Uiso 1 1 calc R U . . .
H53C H 0.202128 0.549593 0.036591 0.113 Uiso 1 1 calc R U . . .
C54 C 0.27096(13) 0.46888(6) 0.30297(8) 0.0388(4) Uani 1 1 d . . . . .
C55 C 0.16743(14) 0.46424(7) 0.32038(10) 0.0492(4) Uani 1 1 d . . . . .
H55 H 0.143393 0.432742 0.339510 0.059 Uiso 1 1 calc R U . . .
C56 C 0.09860(15) 0.50520(7) 0.31010(10) 0.0541(5) Uani 1 1 d . . . . .
H56 H 0.027608 0.501121 0.321957 0.065 Uiso 1 1 calc R U . . .
C57 C 0.13054(14) 0.55202(7) 0.28295(9) 0.0478(4) Uani 1 1 d D . . . .
C58 C 0.23464(15) 0.55632(7) 0.26633(10) 0.0501(4) Uani 1 1 d . . . . .
H58 H 0.259167 0.588107 0.248313 0.060 Uiso 1 1 calc R U . . .
C59 C 0.30388(14) 0.51526(6) 0.27539(9) 0.0459(4) Uani 1 1 d . . . . .
H59 H 0.374494 0.518997 0.262555 0.055 Uiso 1 1 calc R U . . .
C60 C 0.05115(16) 0.59602(8) 0.27125(12) 0.0672(6) Uani 1 1 d D . . . .
C61A C -0.0300(3) 0.57814(13) 0.2178(2) 0.1190(18) Uani 0.860(5) 1 d D U P A 1
H61A H -0.082693 0.605379 0.210101 0.178 Uiso 0.860(5) 1 calc R U P A 1
H61B H -0.064103 0.546636 0.233970 0.178 Uiso 0.860(5) 1 calc R U P A 1
H61C H 0.004041 0.570808 0.174552 0.178 Uiso 0.860(5) 1 calc R U P A 1
C62A C 0.1022(2) 0.64630(10) 0.25020(19) 0.0901(12) Uani 0.860(5) 1 d D U P A 1
H62A H 0.133158 0.641840 0.205262 0.135 Uiso 0.860(5) 1 calc R U P A 1
H62B H 0.157175 0.655758 0.284532 0.135 Uiso 0.860(5) 1 calc R U P A 1
H62C H 0.049302 0.673804 0.247192 0.135 Uiso 0.860(5) 1 calc R U P A 1
C63A C -0.0005(3) 0.60733(16) 0.3404(2) 0.1216(16) Uani 0.860(5) 1 d D U P A 1
H63A H 0.054045 0.615311 0.375757 0.182 Uiso 0.860(5) 1 calc R U P A 1
H63B H -0.040091 0.576847 0.354496 0.182 Uiso 0.860(5) 1 calc R U P A 1
H63C H -0.048012 0.636972 0.334820 0.182 Uiso 0.860(5) 1 calc R U P A 1
C61B C -0.0625(6) 0.5771(5) 0.2695(8) 0.060(4) Uani 0.140(5) 1 d D U P A 2
H61D H -0.070783 0.548360 0.236790 0.090 Uiso 0.140(5) 1 calc R U P A 2
H61E H -0.080364 0.565305 0.315461 0.090 Uiso 0.140(5) 1 calc R U P A 2
H61F H -0.109244 0.605573 0.255050 0.090 Uiso 0.140(5) 1 calc R U P A 2
C62B C 0.0679(11) 0.6148(6) 0.1956(5) 0.082(6) Uani 0.140(5) 1 d D U P A 2
H62D H 0.052726 0.586272 0.163490 0.123 Uiso 0.140(5) 1 calc R U P A 2
H62E H 0.020622 0.643873 0.184690 0.123 Uiso 0.140(5) 1 calc R U P A 2
H62F H 0.140656 0.626061 0.191427 0.123 Uiso 0.140(5) 1 calc R U P A 2
C63B C 0.0746(13) 0.6401(5) 0.3194(8) 0.088(6) Uani 0.140(5) 1 d D U P A 2
H63D H 0.148704 0.649607 0.317189 0.132 Uiso 0.140(5) 1 calc R U P A 2
H63E H 0.030803 0.669893 0.306014 0.132 Uiso 0.140(5) 1 calc R U P A 2
H63F H 0.059683 0.629625 0.366425 0.132 Uiso 0.140(5) 1 calc R U P A 2
F1A F 0.4000(14) 0.3254(3) 0.4285(6) 0.070(2) Uani 0.60(3) 1 d D U P B 3
F2A F 0.5281(11) 0.3846(5) 0.4448(4) 0.066(2) Uani 0.60(3) 1 d D U P B 3
B1A B 0.4507(7) 0.3669(3) 0.3986(3) 0.0423(18) Uani 0.60(3) 1 d D U P B 3
F1B F 0.3658(10) 0.3194(4) 0.4105(7) 0.054(2) Uani 0.40(3) 1 d D U P B 4
F2B F 0.4980(12) 0.3711(6) 0.4492(5) 0.057(2) Uani 0.40(3) 1 d D U P B 4
B1B B 0.4313(9) 0.3597(3) 0.3936(5) 0.048(3) Uani 0.40(3) 1 d D U P B 4


_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
N1 C1 1.341(2) . ?
N1 C4 1.448(2) . ?
N1 B1B 1.540(6) . ?
N1 B1A 1.545(4) . ?
N2 C3 1.333(2) . ?
N2 C19 1.453(2) . ?
N2 B1B 1.538(6) . ?
N2 B1A 1.554(4) . ?
C1 C2 1.403(2) . ?
C1 C34 1.493(2) . ?
C2 C3 1.414(2) . ?
C2 C44 1.492(2) . ?
C3 C54 1.496(2) . ?
C4 C9 1.376(3) . ?
C4 C5 1.383(2) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 C10 1.501(2) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.387(3) . ?
C10 C11 1.402(3) . ?
C11 C12 1.384(3) . ?
C11 C16 1.516(3) . ?
C12 C13 1.373(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 C17 1.517(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.508(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.372(2) . ?
C19 C24 1.383(2) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 C25 1.500(2) . ?
C23 C24 1.379(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.397(3) . ?
C25 C26 1.402(3) . ?
C26 C27 1.398(2) . ?
C26 C31 1.502(3) . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 C32 1.518(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C33 1.510(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.383(2) . ?
C34 C39 1.385(2) . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 C40 1.539(2) . ?
C38 C39 1.386(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.532(3) . ?
C40 C42 1.533(3) . ?
C40 C43 1.539(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.387(2) . ?
C44 C45 1.396(2) . ?
C45 C46 1.378(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(2) . ?
C47 C50 1.539(3) . ?
C48 C49 1.387(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.532(3) . ?
C50 C53 1.536(3) . ?
C50 C52 1.538(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.383(2) . ?
C54 C59 1.384(2) . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(3) . ?
C57 C60 1.533(3) . ?
C58 C59 1.387(2) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C63B 1.495(7) . ?
C60 C61A 1.511(3) . ?
C60 C62A 1.516(3) . ?
C60 C61B 1.530(7) . ?
C60 C63A 1.549(4) . ?
C60 C62B 1.572(7) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
F1A B1A 1.391(5) . ?
F2A B1A 1.387(5) . ?
F1B B1B 1.382(6) . ?
F2B B1B 1.381(6) . ?

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 N1 C4 120.77(13) . . ?
C1 N1 B1B 121.1(4) . . ?
C4 N1 B1B 116.5(3) . . ?
C1 N1 B1A 125.7(2) . . ?
C4 N1 B1A 113.5(2) . . ?
C3 N2 C19 121.01(13) . . ?
C3 N2 B1B 121.5(4) . . ?
C19 N2 B1B 117.1(3) . . ?
C3 N2 B1A 125.1(2) . . ?
C19 N2 B1A 113.6(2) . . ?
N1 C1 C2 121.03(14) . . ?
N1 C1 C34 117.91(14) . . ?
C2 C1 C34 121.03(15) . . ?
C1 C2 C3 119.47(15) . . ?
C1 C2 C44 121.27(14) . . ?
C3 C2 C44 119.21(14) . . ?
N2 C3 C2 121.56(14) . . ?
N2 C3 C54 118.02(14) . . ?
C2 C3 C54 120.42(14) . . ?
C9 C4 C5 120.19(16) . . ?
C9 C4 N1 119.48(15) . . ?
C5 C4 N1 120.28(16) . . ?
C4 C5 C6 119.24(18) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.87(17) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 117.73(17) . . ?
C6 C7 C10 121.28(16) . . ?
C8 C7 C10 120.97(18) . . ?
C9 C8 C7 121.35(18) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C4 C9 C8 119.54(17) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C10 C11 120.00(17) . . ?
C15 C10 C7 120.84(17) . . ?
C11 C10 C7 119.16(17) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C16 120.1(2) . . ?
C10 C11 C16 120.7(2) . . ?
C13 C12 C11 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 117.89(19) . . ?
C12 C13 C17 121.0(2) . . ?
C14 C13 C17 121.1(2) . . ?
C13 C14 C15 122.21(19) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C14 118.67(18) . . ?
C10 C15 C18 120.94(16) . . ?
C14 C15 C18 120.38(17) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.45(16) . . ?
C20 C19 N2 119.84(15) . . ?
C24 C19 N2 120.64(15) . . ?
C19 C20 C21 120.36(17) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 121.01(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 117.57(16) . . ?
C23 C22 C25 121.61(16) . . ?
C21 C22 C25 120.82(16) . . ?
C22 C23 C24 122.01(17) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 119.59(17) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C30 C25 C26 119.58(16) . . ?
C30 C25 C22 120.46(17) . . ?
C26 C25 C22 119.96(16) . . ?
C27 C26 C25 118.63(17) . . ?
C27 C26 C31 120.16(17) . . ?
C25 C26 C31 121.21(16) . . ?
C28 C27 C26 122.50(18) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 117.68(17) . . ?
C27 C28 C32 121.3(2) . . ?
C29 C28 C32 121.0(2) . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C25 119.20(19) . . ?
C29 C30 C33 119.6(2) . . ?
C25 C30 C33 121.17(18) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 118.23(15) . . ?
C35 C34 C1 119.04(15) . . ?
C39 C34 C1 122.65(15) . . ?
C34 C35 C36 120.50(16) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 121.99(17) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 116.87(16) . . ?
C36 C37 C40 123.32(16) . . ?
C38 C37 C40 119.80(16) . . ?
C39 C38 C37 121.80(17) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C34 C39 C38 120.61(16) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C42 108.26(18) . . ?
C41 C40 C37 111.89(16) . . ?
C42 C40 C37 109.84(16) . . ?
C41 C40 C43 109.05(18) . . ?
C42 C40 C43 109.04(17) . . ?
C37 C40 C43 108.72(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 116.71(15) . . ?
C49 C44 C2 122.22(15) . . ?
C45 C44 C2 120.97(15) . . ?
C46 C45 C44 120.84(17) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 122.53(17) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 116.41(16) . . ?
C48 C47 C50 122.76(17) . . ?
C46 C47 C50 120.78(16) . . ?
C47 C48 C49 121.47(16) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 121.90(16) . . ?
C44 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C51 C50 C53 109.95(19) . . ?
C51 C50 C52 107.83(19) . . ?
C53 C50 C52 108.63(18) . . ?
C51 C50 C47 110.19(18) . . ?
C53 C50 C47 108.04(16) . . ?
C52 C50 C47 112.19(16) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 118.54(15) . . ?
C55 C54 C3 120.59(15) . . ?
C59 C54 C3 120.86(14) . . ?
C54 C55 C56 120.42(16) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 121.73(17) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C58 C57 C56 117.28(16) . . ?
C58 C57 C60 122.76(17) . . ?
C56 C57 C60 119.95(17) . . ?
C57 C58 C59 121.47(17) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C58 120.55(16) . . ?
C54 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61A C60 C62A 111.5(2) . . ?
C63B C60 C61B 115.0(7) . . ?
C63B C60 C57 110.8(6) . . ?
C61A C60 C57 107.90(19) . . ?
C62A C60 C57 112.66(18) . . ?
C61B C60 C57 112.8(5) . . ?
C61A C60 C63A 110.6(3) . . ?
C62A C60 C63A 106.0(2) . . ?
C57 C60 C63A 108.19(19) . . ?
C63B C60 C62B 108.6(7) . . ?
C61B C60 C62B 104.0(6) . . ?
C57 C60 C62B 104.7(5) . . ?
C60 C61A H61A 109.5 . . ?
C60 C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C60 C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60 C62A H62A 109.5 . . ?
C60 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C60 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60 C63A H63A 109.5 . . ?
C60 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C60 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C60 C61B H61D 109.5 . . ?
C60 C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C60 C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60 C62B H62D 109.5 . . ?
C60 C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C60 C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60 C63B H63D 109.5 . . ?
C60 C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C60 C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
F2A B1A F1A 108.3(4) . . ?
F2A B1A N1 111.3(5) . . ?
F1A B1A N1 108.0(4) . . ?
F2A B1A N2 112.0(5) . . ?
F1A B1A N2 110.6(4) . . ?
N1 B1A N2 106.6(3) . . ?
F2B B1B F1B 109.4(6) . . ?
F2B B1B N2 105.3(7) . . ?
F1B B1B N2 112.4(7) . . ?
F2B B1B N1 108.5(7) . . ?
F1B B1B N1 113.2(7) . . ?
N2 B1B N1 107.6(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
C4 N1 C1 C2 -176.62(15) . . . . ?
B1B N1 C1 C2 18.6(6) . . . . ?
B1A N1 C1 C2 5.4(6) . . . . ?
C4 N1 C1 C34 5.2(2) . . . . ?
B1B N1 C1 C34 -159.6(5) . . . . ?
B1A N1 C1 C34 -172.8(5) . . . . ?
N1 C1 C2 C3 1.9(2) . . . . ?
C34 C1 C2 C3 179.97(14) . . . . ?
N1 C1 C2 C44 179.41(15) . . . . ?
C34 C1 C2 C44 -2.5(2) . . . . ?
C19 N2 C3 C2 175.62(15) . . . . ?
B1B N2 C3 C2 -11.3(6) . . . . ?
B1A N2 C3 C2 2.3(6) . . . . ?
C19 N2 C3 C54 -3.6(2) . . . . ?
B1B N2 C3 C54 169.4(6) . . . . ?
B1A N2 C3 C54 -177.0(5) . . . . ?
C1 C2 C3 N2 -5.6(2) . . . . ?
C44 C2 C3 N2 176.78(15) . . . . ?
C1 C2 C3 C54 173.60(15) . . . . ?
C44 C2 C3 C54 -4.0(2) . . . . ?
C1 N1 C4 C9 101.75(19) . . . . ?
B1B N1 C4 C9 -92.8(6) . . . . ?
B1A N1 C4 C9 -80.0(5) . . . . ?
C1 N1 C4 C5 -81.0(2) . . . . ?
B1B N1 C4 C5 84.5(6) . . . . ?
B1A N1 C4 C5 97.3(5) . . . . ?
C9 C4 C5 C6 -2.7(3) . . . . ?
N1 C4 C5 C6 -179.99(16) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C5 C6 C7 C10 -177.02(18) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C10 C7 C8 C9 176.78(18) . . . . ?
C5 C4 C9 C8 2.5(3) . . . . ?
N1 C4 C9 C8 179.78(16) . . . . ?
C7 C8 C9 C4 -0.2(3) . . . . ?
C6 C7 C10 C15 -89.4(2) . . . . ?
C8 C7 C10 C15 92.0(2) . . . . ?
C6 C7 C10 C11 90.4(3) . . . . ?
C8 C7 C10 C11 -88.2(3) . . . . ?
C15 C10 C11 C12 -1.4(4) . . . . ?
C7 C10 C11 C12 178.8(2) . . . . ?
C15 C10 C11 C16 178.3(3) . . . . ?
C7 C10 C11 C16 -1.5(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C16 C11 C12 C13 -179.8(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C11 C12 C13 C17 -178.1(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C17 C13 C14 C15 178.7(2) . . . . ?
C11 C10 C15 C14 2.0(3) . . . . ?
C7 C10 C15 C14 -178.20(18) . . . . ?
C11 C10 C15 C18 -177.2(2) . . . . ?
C7 C10 C15 C18 2.6(3) . . . . ?
C13 C14 C15 C10 -1.2(3) . . . . ?
C13 C14 C15 C18 178.0(2) . . . . ?
C3 N2 C19 C20 107.45(19) . . . . ?
B1B N2 C19 C20 -65.9(6) . . . . ?
B1A N2 C19 C20 -78.5(5) . . . . ?
C3 N2 C19 C24 -75.5(2) . . . . ?
B1B N2 C19 C24 111.2(6) . . . . ?
B1A N2 C19 C24 98.6(5) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
N2 C19 C20 C21 177.90(18) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C20 C21 C22 C25 179.49(19) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C25 C22 C23 C24 -179.37(19) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
N2 C19 C24 C23 -177.76(17) . . . . ?
C23 C22 C25 C30 -92.7(2) . . . . ?
C21 C22 C25 C30 87.2(3) . . . . ?
C23 C22 C25 C26 87.0(2) . . . . ?
C21 C22 C25 C26 -93.1(2) . . . . ?
C30 C25 C26 C27 -0.8(3) . . . . ?
C22 C25 C26 C27 179.45(16) . . . . ?
C30 C25 C26 C31 178.5(2) . . . . ?
C22 C25 C26 C31 -1.2(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C31 C26 C27 C28 179.89(19) . . . . ?
C26 C27 C28 C29 1.7(3) . . . . ?
C26 C27 C28 C32 -177.51(19) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C32 C28 C29 C30 178.1(2) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C28 C29 C30 C33 179.8(3) . . . . ?
C26 C25 C30 C29 1.4(3) . . . . ?
C22 C25 C30 C29 -178.9(2) . . . . ?
C26 C25 C30 C33 -178.8(2) . . . . ?
C22 C25 C30 C33 0.9(3) . . . . ?
N1 C1 C34 C35 106.02(19) . . . . ?
C2 C1 C34 C35 -72.1(2) . . . . ?
N1 C1 C34 C39 -70.7(2) . . . . ?
C2 C1 C34 C39 111.2(2) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C1 C34 C35 C36 -176.58(17) . . . . ?
C34 C35 C36 C37 -0.4(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C35 C36 C37 C40 178.86(19) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C40 C37 C38 C39 -178.20(18) . . . . ?
C35 C34 C39 C38 0.4(3) . . . . ?
C1 C34 C39 C38 177.15(17) . . . . ?
C37 C38 C39 C34 -1.0(3) . . . . ?
C36 C37 C40 C41 6.7(3) . . . . ?
C38 C37 C40 C41 -174.26(19) . . . . ?
C36 C37 C40 C42 127.0(2) . . . . ?
C38 C37 C40 C42 -54.0(2) . . . . ?
C36 C37 C40 C43 -113.8(2) . . . . ?
C38 C37 C40 C43 65.2(2) . . . . ?
C1 C2 C44 C49 -63.1(2) . . . . ?
C3 C2 C44 C49 114.42(18) . . . . ?
C1 C2 C44 C45 120.67(18) . . . . ?
C3 C2 C44 C45 -61.8(2) . . . . ?
C49 C44 C45 C46 -3.1(3) . . . . ?
C2 C44 C45 C46 173.31(16) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C46 C47 C48 2.7(3) . . . . ?
C45 C46 C47 C50 -174.75(18) . . . . ?
C46 C47 C48 C49 -3.5(3) . . . . ?
C50 C47 C48 C49 173.85(17) . . . . ?
C45 C44 C49 C48 2.3(2) . . . . ?
C2 C44 C49 C48 -174.10(15) . . . . ?
C47 C48 C49 C44 1.1(3) . . . . ?
C48 C47 C50 C51 127.4(2) . . . . ?
C46 C47 C50 C51 -55.4(3) . . . . ?
C48 C47 C50 C53 -112.5(2) . . . . ?
C46 C47 C50 C53 64.8(2) . . . . ?
C48 C47 C50 C52 7.2(3) . . . . ?
C46 C47 C50 C52 -175.51(19) . . . . ?
N2 C3 C54 C55 -67.3(2) . . . . ?
C2 C3 C54 C55 113.40(19) . . . . ?
N2 C3 C54 C59 113.00(18) . . . . ?
C2 C3 C54 C59 -66.3(2) . . . . ?
C59 C54 C55 C56 0.2(3) . . . . ?
C3 C54 C55 C56 -179.49(17) . . . . ?
C54 C55 C56 C57 -0.6(3) . . . . ?
C55 C56 C57 C58 0.0(3) . . . . ?
C55 C56 C57 C60 178.91(19) . . . . ?
C56 C57 C58 C59 1.0(3) . . . . ?
C60 C57 C58 C59 -177.84(18) . . . . ?
C55 C54 C59 C58 0.8(3) . . . . ?
C3 C54 C59 C58 -179.49(16) . . . . ?
C57 C58 C59 C54 -1.5(3) . . . . ?
C58 C57 C60 C63B -69.3(8) . . . . ?
C56 C57 C60 C63B 111.9(8) . . . . ?
C58 C57 C60 C61A 114.8(3) . . . . ?
C56 C57 C60 C61A -64.0(3) . . . . ?
C58 C57 C60 C62A -8.7(3) . . . . ?
C56 C57 C60 C62A 172.5(2) . . . . ?
C58 C57 C60 C61B 160.1(6) . . . . ?
C56 C57 C60 C61B -18.7(7) . . . . ?
C58 C57 C60 C63A -125.5(3) . . . . ?
C56 C57 C60 C63A 55.7(3) . . . . ?
C58 C57 C60 C62B 47.6(7) . . . . ?
C56 C57 C60 C62B -131.2(7) . . . . ?
C1 N1 B1A F2A -130.1(6) . . . . ?
C4 N1 B1A F2A 51.7(5) . . . . ?
C1 N1 B1A F1A 111.1(8) . . . . ?
C4 N1 B1A F1A -67.0(6) . . . . ?
C1 N1 B1A N2 -7.7(9) . . . . ?
C4 N1 B1A N2 174.2(4) . . . . ?
C3 N2 B1A F2A 125.8(7) . . . . ?
C19 N2 B1A F2A -48.0(5) . . . . ?
C3 N2 B1A F1A -113.4(7) . . . . ?
C19 N2 B1A F1A 72.9(5) . . . . ?
C3 N2 B1A N1 3.8(9) . . . . ?
C19 N2 B1A N1 -170.0(4) . . . . ?
C3 N2 B1B F2B 143.2(7) . . . . ?
C19 N2 B1B F2B -43.5(7) . . . . ?
C3 N2 B1B F1B -97.7(7) . . . . ?
C19 N2 B1B F1B 75.6(7) . . . . ?
C3 N2 B1B N1 27.6(10) . . . . ?
C19 N2 B1B N1 -159.1(5) . . . . ?
C1 N1 B1B F2B -144.7(7) . . . . ?
C4 N1 B1B F2B 49.8(7) . . . . ?
C1 N1 B1B F1B 93.6(6) . . . . ?
C4 N1 B1B F1B -71.8(7) . . . . ?
C1 N1 B1B N2 -31.3(10) . . . . ?
C4 N1 B1B N2 163.3(5) . . . . ?

_refine_diff_density_max         0.203
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_l1341a
_database_code_depnum_ccdc_archive 'CCDC 2340034'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60.68 H59.79 B Cl0.58 F2 N2 [+ solvent]'
_chemical_formula_sum            'C60.68 H59.78 B Cl0.58 F2 N2 [+ solvent]'
_chemical_formula_weight         886.45

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   17.4445(5)
_cell_length_b                   20.8422(6)
_cell_length_c                   34.9654(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.518(1)
_cell_angle_gamma                90
_cell_volume                     12653.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    44774
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      25.55

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0368516 -0.0244294 0.0146972 -0.0058317 0.0383077 0.0166975
-0.0438757 0.0154269 -0.0181889

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_F_000             3766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88224
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.139
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11775
_reflns_number_gt                7708
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs, Squeeze'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1114P)²+3.4698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11775
_refine_ls_number_parameters     651
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.141
_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 0.68756(8) 0.23391(6) 0.16529(4) 0.0770(4) Uani 1 1 d . . . . .
F2 F 0.56848(8) 0.20314(7) 0.13980(4) 0.0779(4) Uani 1 1 d . . . . .
N1 N 0.66653(10) 0.12310(8) 0.15070(5) 0.0567(4) Uani 1 1 d . . . . .
N2 N 0.60814(9) 0.17597(8) 0.20532(5) 0.0573(4) Uani 1 1 d . . . . .
C1 C 0.65409(11) 0.06599(10) 0.16688(6) 0.0551(5) Uani 1 1 d . . . . .
C2 C 0.62587(11) 0.06235(10) 0.20348(6) 0.0555(5) Uani 1 1 d . . . . .
C3 C 0.60049(11) 0.11823(10) 0.22193(6) 0.0563(5) Uani 1 1 d . . . . .
C4 C 0.71868(12) 0.12908(10) 0.12132(6) 0.0570(5) Uani 1 1 d . . . . .
C5 C 0.79115(12) 0.10089(11) 0.12719(6) 0.0608(5) Uani 1 1 d . . . . .
H5 H 0.806468 0.079379 0.150640 0.073 Uiso 1 1 calc R U . . .
C6 C 0.84045(13) 0.10435(11) 0.09887(6) 0.0631(6) Uani 1 1 d . . . . .
H6 H 0.889720 0.084755 0.103017 0.076 Uiso 1 1 calc R U . . .
C7 C 0.81992(13) 0.13604(11) 0.06403(6) 0.0639(6) Uani 1 1 d . . . . .
C8 C 0.74797(13) 0.16580(11) 0.05967(6) 0.0650(6) Uani 1 1 d . . . . .
H8 H 0.732811 0.188577 0.036643 0.078 Uiso 1 1 calc R U . . .
C9 C 0.69834(13) 0.16289(11) 0.08807(6) 0.0611(5) Uani 1 1 d . . . . .
H9 H 0.650053 0.184247 0.084661 0.073 Uiso 1 1 calc R U . . .
C10 C 0.87212(13) 0.13431(13) 0.03272(6) 0.0696(6) Uani 1 1 d . . . . .
C11 C 0.88827(15) 0.07576(15) 0.01597(7) 0.0802(7) Uani 1 1 d . . . . .
C12 C 0.93752(18) 0.07469(19) -0.01342(7) 0.0961(9) Uani 1 1 d . . . . .
H12 H 0.949316 0.034796 -0.024620 0.115 Uiso 1 1 calc R U . . .
C13 C 0.96952(17) 0.1307(2) -0.02657(8) 0.1025(11) Uani 1 1 d . . . . .
C14 C 0.95271(16) 0.1867(2) -0.00975(8) 0.0973(9) Uani 1 1 d . . . . .
H14 H 0.974317 0.225172 -0.018578 0.117 Uiso 1 1 calc R U . . .
C15 C 0.90509(16) 0.19049(16) 0.01996(7) 0.0854(8) Uani 1 1 d . . . . .
C16 C 0.8530(2) 0.01421(16) 0.02829(9) 0.1116(11) Uani 1 1 d . . . . .
H16A H 0.871172 -0.021515 0.013320 0.167 Uiso 1 1 calc R U . . .
H16B H 0.868164 0.006906 0.055667 0.167 Uiso 1 1 calc R U . . .
H16C H 0.796804 0.017109 0.023924 0.167 Uiso 1 1 calc R U . . .
C17 C 1.0207(2) 0.1269(2) -0.05955(9) 0.1397(16) Uani 1 1 d . . . . .
H17A H 1.025435 0.082034 -0.067452 0.210 Uiso 1 1 calc R U . . .
H17B H 0.997716 0.152172 -0.081329 0.210 Uiso 1 1 calc R U . . .
H17C H 1.071868 0.143943 -0.051036 0.210 Uiso 1 1 calc R U . . .
C18 C 0.8894(2) 0.25497(17) 0.03699(10) 0.1163(12) Uani 1 1 d . . . . .
H18A H 0.855218 0.249642 0.057409 0.174 Uiso 1 1 calc R U . . .
H18B H 0.938081 0.274216 0.047711 0.174 Uiso 1 1 calc R U . . .
H18C H 0.864815 0.283033 0.016931 0.174 Uiso 1 1 calc R U . . .
C19 C 0.60222(11) 0.23595(10) 0.22545(6) 0.0563(5) Uani 1 1 d . . . . .
C20 C 0.65106(11) 0.24899(10) 0.25829(6) 0.0535(5) Uani 1 1 d . . . . .
H20 H 0.687263 0.217718 0.268238 0.064 Uiso 1 1 calc R U . . .
C21 C 0.64680(11) 0.30750(10) 0.27641(6) 0.0536(5) Uani 1 1 d . . . . .
H21 H 0.679899 0.315905 0.299046 0.064 Uiso 1 1 calc R U . . .
C22 C 0.59523(11) 0.35422(10) 0.26225(6) 0.0542(5) Uani 1 1 d . . . . .
C23 C 0.54791(13) 0.34098(11) 0.22874(6) 0.0654(6) Uani 1 1 d . . . . .
H23 H 0.512639 0.372638 0.218374 0.079 Uiso 1 1 calc R U . . .
C24 C 0.55157(13) 0.28233(11) 0.21035(7) 0.0681(6) Uani 1 1 d . . . . .
H24 H 0.519317 0.274075 0.187412 0.082 Uiso 1 1 calc R U . . .
C25 C 0.59042(11) 0.41812(10) 0.28162(5) 0.0535(5) Uani 1 1 d . . . . .
C26 C 0.54739(11) 0.42424(11) 0.31346(6) 0.0586(5) Uani 1 1 d . . . . .
C27 C 0.54401(12) 0.48427(13) 0.33077(6) 0.0670(6) Uani 1 1 d . . . . .
H27 H 0.514176 0.489116 0.351927 0.080 Uiso 1 1 calc R U . . .
C28 C 0.58269(13) 0.53715(12) 0.31816(7) 0.0676(6) Uani 1 1 d . . . . .
C29 C 0.62407(13) 0.52961(11) 0.28684(6) 0.0636(6) Uani 1 1 d . . . . .
H29 H 0.650497 0.565581 0.277802 0.076 Uiso 1 1 calc R U . . .
C30 C 0.62850(12) 0.47097(10) 0.26794(6) 0.0566(5) Uani 1 1 d . . . . .
C31 C 0.50731(13) 0.36727(13) 0.32855(7) 0.0733(6) Uani 1 1 d . . . . .
H31A H 0.516134 0.329573 0.312801 0.110 Uiso 1 1 calc R U . . .
H31B H 0.527676 0.359116 0.355209 0.110 Uiso 1 1 calc R U . . .
H31C H 0.451916 0.375873 0.327500 0.110 Uiso 1 1 calc R U . . .
C32 C 0.58112(17) 0.60091(14) 0.33825(8) 0.0912(8) Uani 1 1 d . . . . .
H32A H 0.549154 0.597622 0.359727 0.137 Uiso 1 1 calc R U . . .
H32B H 0.633645 0.613113 0.347999 0.137 Uiso 1 1 calc R U . . .
H32C H 0.559546 0.633519 0.320097 0.137 Uiso 1 1 calc R U . . .
C33 C 0.67415(14) 0.46527(12) 0.23375(7) 0.0708(6) Uani 1 1 d . . . . .
H33A H 0.671111 0.421123 0.224076 0.106 Uiso 1 1 calc R U . . .
H33B H 0.653017 0.494637 0.213520 0.106 Uiso 1 1 calc R U . . .
H33C H 0.728058 0.476345 0.241353 0.106 Uiso 1 1 calc R U . . .
C34 C 0.66414(12) 0.00605(10) 0.14618(6) 0.0585(5) Uani 1 1 d . . . . .
C35 C 0.67333(12) -0.05194(10) 0.16652(6) 0.0568(5) Uani 1 1 d . . . . .
C36 C 0.68326(12) -0.10872(11) 0.14594(6) 0.0618(5) Uani 1 1 d . . . . .
H36 H 0.692768 -0.147516 0.159863 0.074 Uiso 1 1 calc R U . . .
C37 C 0.67979(14) -0.11057(11) 0.10621(7) 0.0672(6) Uani 1 1 d D . . . .
C38 C 0.66461(15) -0.05256(12) 0.08649(7) 0.0725(6) Uani 1 1 d . . . . .
H38 H 0.658919 -0.052467 0.059197 0.087 Uiso 1 1 calc R U . . .
C39 C 0.65789(14) 0.00365(11) 0.10587(6) 0.0668(6) Uani 1 1 d . . . . .
H39 H 0.648731 0.042236 0.091707 0.080 Uiso 1 1 calc R U . . .
C40 C 0.68648(16) -0.17275(12) 0.08406(7) 0.0812(7) Uani 1 1 d D . . . .
C41A C 0.7098(3) -0.22900(17) 0.10989(11) 0.1072(17) Uani 0.795(7) 1 d D U P A
1
H41A H 0.671482 -0.235263 0.128269 0.161 Uiso 0.795(7) 1 calc R U P A 1
H41B H 0.712942 -0.267800 0.094276 0.161 Uiso 0.795(7) 1 calc R U P A 1
H41C H 0.760207 -0.220413 0.123857 0.161 Uiso 0.795(7) 1 calc R U P A 1
C42A C 0.6075(3) -0.1873(2) 0.06319(18) 0.141(3) Uani 0.795(7) 1 d D U P A 1
H42A H 0.591168 -0.151411 0.046244 0.211 Uiso 0.795(7) 1 calc R U P A 1
H42B H 0.610510 -0.226475 0.047882 0.211 Uiso 0.795(7) 1 calc R U P A 1
H42C H 0.570074 -0.193473 0.082062 0.211 Uiso 0.795(7) 1 calc R U P A 1
C43A C 0.7471(4) -0.1645(2) 0.05600(17) 0.139(3) Uani 0.795(7) 1 d D U P A 1
H43A H 0.733059 -0.128154 0.038921 0.209 Uiso 0.795(7) 1 calc R U P A 1
H43B H 0.797217 -0.156233 0.070276 0.209 Uiso 0.795(7) 1 calc R U P A 1
H43C H 0.749952 -0.203619 0.040695 0.209 Uiso 0.795(7) 1 calc R U P A 1
C41B C 0.7675(6) -0.1997(7) 0.0947(5) 0.125(8) Uani 0.205(7) 1 d D U P A 2
H41D H 0.805929 -0.168935 0.087293 0.187 Uiso 0.205(7) 1 calc R U P A 2
H41E H 0.775234 -0.207005 0.122528 0.187 Uiso 0.205(7) 1 calc R U P A 2
H41F H 0.773278 -0.240338 0.081215 0.187 Uiso 0.205(7) 1 calc R U P A 2
C42B C 0.6291(9) -0.2218(6) 0.0961(5) 0.119(7) Uani 0.205(7) 1 d D U P A 2
H42D H 0.634024 -0.261580 0.081570 0.179 Uiso 0.205(7) 1 calc R U P A 2
H42E H 0.639423 -0.230567 0.123613 0.179 Uiso 0.205(7) 1 calc R U P A 2
H42F H 0.576702 -0.204891 0.090764 0.179 Uiso 0.205(7) 1 calc R U P A 2
C43B C 0.6762(12) -0.1635(7) 0.04061(18) 0.105(6) Uani 0.205(7) 1 d D U P A 2
H43D H 0.713521 -0.131800 0.033145 0.158 Uiso 0.205(7) 1 calc R U P A 2
H43E H 0.684755 -0.204459 0.027901 0.158 Uiso 0.205(7) 1 calc R U P A 2
H43F H 0.623880 -0.148338 0.032846 0.158 Uiso 0.205(7) 1 calc R U P A 2
C44 C 0.63276(11) 0.00231(10) 0.22410(6) 0.0554(5) Uani 1 1 d . . . . .
C45 C 0.61393(11) -0.00125(10) 0.26268(6) 0.0574(5) Uani 1 1 d . . . . .
C46 C 0.63302(12) -0.05633(11) 0.28416(6) 0.0606(5) Uani 1 1 d D . . . .
H46 H 0.622609 -0.057959 0.310318 0.073 Uiso 1 1 calc R U . . .
C47 C 0.66666(9) -0.10840(10) 0.26822(6) 0.0606(5) Uani 1 1 d D . . . .
C48 C 0.68185(12) -0.10664(11) 0.23024(6) 0.0610(5) Uani 1 1 d D . . . .
H48 H 0.704456 -0.142952 0.219334 0.073 Uiso 1 1 calc R U . . .
C49 C 0.66458(11) -0.05241(10) 0.20750(6) 0.0562(5) Uani 1 1 d . . . . .
Cl1 Cl 0.68681(8) -0.17679(7) 0.29658(5) 0.0706(5) Uani 0.579(4) 1 d D U P B 3
C50 C 0.6906(3) -0.1693(4) 0.2899(2) 0.169(13) Uani 0.421(4) 1 d D U P B 4
C51 C 0.7790(3) -0.1770(3) 0.29001(19) 0.089(2) Uani 0.421(4) 1 d D U P B 4
H51A H 0.804820 -0.139777 0.302669 0.134 Uiso 0.421(4) 1 calc R U P B 4
H51B H 0.795634 -0.216123 0.303956 0.134 Uiso 0.421(4) 1 calc R U P B 4
H51C H 0.792584 -0.179823 0.263506 0.134 Uiso 0.421(4) 1 calc R U P B 4
C52 C 0.6523(3) -0.2271(3) 0.27026(18) 0.084(2) Uani 0.421(4) 1 d D U P B 4
H52A H 0.666554 -0.229863 0.243879 0.126 Uiso 0.421(4) 1 calc R U P B 4
H52B H 0.669159 -0.266008 0.284365 0.126 Uiso 0.421(4) 1 calc R U P B 4
H52C H 0.596253 -0.222854 0.269808 0.126 Uiso 0.421(4) 1 calc R U P B 4
C53 C 0.6700(4) -0.1633(3) 0.33073(16) 0.097(2) Uani 0.421(4) 1 d D U P B 4
H53A H 0.695628 -0.125460 0.342759 0.145 Uiso 0.421(4) 1 calc R U P B 4
H53B H 0.614133 -0.158602 0.330679 0.145 Uiso 0.421(4) 1 calc R U P B 4
H53C H 0.687040 -0.201756 0.345236 0.145 Uiso 0.421(4) 1 calc R U P B 4
C54 C 0.56263(12) 0.11042(11) 0.25719(6) 0.0599(5) Uani 1 1 d . . . . .
C55 C 0.51181(13) 0.15602(12) 0.27036(8) 0.0721(6) Uani 1 1 d . . . . .
H55 H 0.501110 0.193970 0.255770 0.087 Uiso 1 1 calc R U . . .
C56 C 0.47753(16) 0.14747(14) 0.30331(9) 0.0873(8) Uani 1 1 d . . . . .
H56 H 0.443628 0.179619 0.311038 0.105 Uiso 1 1 calc R U . . .
C57 C 0.49072(17) 0.09270(14) 0.32617(8) 0.0877(8) Uani 1 1 d D . . . .
C58 C 0.53635(15) 0.04591(13) 0.31225(7) 0.0767(7) Uani 1 1 d . . . . .
H58 H 0.544137 0.007283 0.326523 0.092 Uiso 1 1 calc R U . . .
C59 C 0.57212(12) 0.05223(11) 0.27801(6) 0.0619(5) Uani 1 1 d . . . . .
C60 C 0.4521(2) 0.08632(16) 0.36301(10) 0.1217(13) Uani 1 1 d D . . . .
C61 C 0.4664(3) 0.0222(2) 0.38120(12) 0.183(2) Uani 1 1 d D . . . .
H61A H 0.451088 -0.011511 0.362440 0.274 Uiso 1 1 calc R U . . .
H61B H 0.521279 0.017737 0.389804 0.274 Uiso 1 1 calc R U . . .
H61C H 0.436179 0.018117 0.403295 0.274 Uiso 1 1 calc R U . . .
C62 C 0.3623(2) 0.0915(2) 0.35429(14) 0.1565(19) Uani 1 1 d D . . . .
H62A H 0.349095 0.132963 0.342197 0.235 Uiso 1 1 calc R U . . .
H62B H 0.343785 0.056779 0.336881 0.235 Uiso 1 1 calc R U . . .
H62C H 0.338059 0.087947 0.378339 0.235 Uiso 1 1 calc R U . . .
C63 C 0.4730(3) 0.1433(2) 0.38845(11) 0.1562(18) Uani 1 1 d D . . . .
H63A H 0.461559 0.182938 0.373952 0.234 Uiso 1 1 calc R U . . .
H63B H 0.442928 0.142174 0.410725 0.234 Uiso 1 1 calc R U . . .
H63C H 0.528028 0.141794 0.397234 0.234 Uiso 1 1 calc R U . . .
B1 B 0.63227(15) 0.18591(12) 0.16440(8) 0.0619(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 B1 1.388(3) . ?
F2 B1 1.387(3) . ?
N1 C1 1.345(3) . ?
N1 C4 1.442(3) . ?
N1 B1 1.535(3) . ?
N2 C3 1.349(3) . ?
N2 C19 1.443(3) . ?
N2 B1 1.544(3) . ?
C1 C2 1.417(3) . ?
C1 C34 1.463(3) . ?
C2 C3 1.422(3) . ?
C2 C44 1.443(3) . ?
C3 C54 1.463(3) . ?
C4 C9 1.377(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C10 1.490(3) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C15 1.397(4) . ?
C11 C12 1.402(4) . ?
C11 C16 1.503(4) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.353(5) . ?
C13 C17 1.527(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.505(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.380(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C25 1.500(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.394(3) . ?
C25 C26 1.407(3) . ?
C26 C27 1.394(3) . ?
C26 C31 1.499(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 C32 1.505(3) . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C33 1.504(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.404(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.404(3) . ?
C35 C49 1.455(3) . ?
C36 C37 1.385(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(3) . ?
C37 C40 1.520(3) . ?
C38 C39 1.364(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41A 1.512(4) . ?
C40 C42B 1.518(6) . ?
C40 C43A 1.519(4) . ?
C40 C43B 1.525(6) . ?
C40 C42A 1.526(4) . ?
C40 C41B 1.534(6) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 C45 1.421(3) . ?
C44 C49 1.417(3) . ?
C45 C46 1.395(3) . ?
C45 C59 1.462(3) . ?
C46 C47 1.377(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(3) . ?
C47 C50 1.516(8) . ?
C47 Cl1 1.753(3) . ?
C48 C49 1.398(3) . ?
C48 H48 0.9500 . ?
C50 C52 1.509(6) . ?
C50 C53 1.511(6) . ?
C50 C51 1.550(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.407(3) . ?
C54 C59 1.416(3) . ?
C55 C56 1.360(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.400(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(4) . ?
C57 C60 1.515(4) . ?
C58 C59 1.409(3) . ?
C58 H58 0.9500 . ?
C60 C61 1.491(4) . ?
C60 C63 1.507(4) . ?
C60 C62 1.571(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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 N1 C4 120.99(17) . . ?
C1 N1 B1 122.70(18) . . ?
C4 N1 B1 116.11(17) . . ?
C3 N2 C19 123.25(17) . . ?
C3 N2 B1 124.48(18) . . ?
C19 N2 B1 111.99(17) . . ?
N1 C1 C2 120.78(19) . . ?
N1 C1 C34 121.05(18) . . ?
C2 C1 C34 118.03(18) . . ?
C1 C2 C3 121.07(19) . . ?
C1 C2 C44 118.56(19) . . ?
C3 C2 C44 119.87(19) . . ?
N2 C3 C2 119.17(19) . . ?
N2 C3 C54 122.26(19) . . ?
C2 C3 C54 118.46(19) . . ?
C9 C4 C5 119.8(2) . . ?
C9 C4 N1 121.14(19) . . ?
C5 C4 N1 119.01(18) . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.7(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.2(2) . . ?
C8 C7 C10 122.5(2) . . ?
C6 C7 C10 120.3(2) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C4 C9 C8 120.1(2) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C15 119.6(2) . . ?
C11 C10 C7 119.5(2) . . ?
C15 C10 C7 120.9(2) . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 C16 121.5(2) . . ?
C12 C11 C16 119.5(3) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C17 122.7(4) . . ?
C12 C13 C17 119.3(4) . . ?
C13 C14 C15 122.9(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C10 119.0(3) . . ?
C14 C15 C18 119.3(3) . . ?
C10 C15 C18 121.7(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.90(19) . . ?
C24 C19 N2 119.56(18) . . ?
C20 C19 N2 120.37(18) . . ?
C21 C20 C19 119.78(19) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.27(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.24(19) . . ?
C21 C22 C25 121.69(17) . . ?
C23 C22 C25 120.06(18) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C19 C24 C23 119.8(2) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C30 C25 C26 120.51(19) . . ?
C30 C25 C22 119.82(18) . . ?
C26 C25 C22 119.67(19) . . ?
C27 C26 C25 118.2(2) . . ?
C27 C26 C31 121.2(2) . . ?
C25 C26 C31 120.6(2) . . ?
C28 C27 C26 122.2(2) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 118.1(2) . . ?
C29 C28 C32 120.4(2) . . ?
C27 C28 C32 121.5(2) . . ?
C28 C29 C30 122.3(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 118.66(19) . . ?
C29 C30 C33 120.2(2) . . ?
C25 C30 C33 121.10(19) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.16(19) . . ?
C39 C34 C1 121.7(2) . . ?
C35 C34 C1 119.86(19) . . ?
C34 C35 C36 118.66(19) . . ?
C34 C35 C49 119.14(19) . . ?
C36 C35 C49 121.90(19) . . ?
C37 C36 C35 122.8(2) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 117.2(2) . . ?
C36 C37 C40 122.5(2) . . ?
C38 C37 C40 120.3(2) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 121.8(2) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C41A C40 C43A 108.1(3) . . ?
C41A C40 C37 112.7(2) . . ?
C42B C40 C37 110.4(5) . . ?
C43A C40 C37 108.9(2) . . ?
C42B C40 C43B 110.1(7) . . ?
C37 C40 C43B 113.1(5) . . ?
C41A C40 C42A 108.1(3) . . ?
C43A C40 C42A 111.5(4) . . ?
C37 C40 C42A 107.7(3) . . ?
C42B C40 C41B 107.7(7) . . ?
C37 C40 C41B 107.6(5) . . ?
C43B C40 C41B 107.8(7) . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C43A H43A 109.5 . . ?
C40 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C40 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C40 C43B H43D 109.5 . . ?
C40 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C40 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C45 C44 C49 118.83(19) . . ?
C45 C44 C2 120.25(19) . . ?
C49 C44 C2 120.69(19) . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 C59 122.1(2) . . ?
C44 C45 C59 118.51(19) . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.9(2) . . ?
C46 C47 C50 124.4(3) . . ?
C48 C47 C50 115.7(3) . . ?
C46 C47 Cl1 118.81(17) . . ?
C48 C47 Cl1 121.31(19) . . ?
C47 C48 C49 121.2(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 119.30(19) . . ?
C48 C49 C35 121.87(19) . . ?
C44 C49 C35 118.69(19) . . ?
C52 C50 C53 111.2(6) . . ?
C52 C50 C47 110.6(5) . . ?
C53 C50 C47 108.8(5) . . ?
C52 C50 C51 108.5(6) . . ?
C53 C50 C51 109.4(5) . . ?
C47 C50 C51 108.3(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 117.2(2) . . ?
C55 C54 C3 123.4(2) . . ?
C59 C54 C3 119.25(19) . . ?
C56 C55 C54 122.1(2) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C57 121.9(2) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C58 C57 C56 116.4(2) . . ?
C58 C57 C60 123.9(3) . . ?
C56 C57 C60 119.7(3) . . ?
C57 C58 C59 123.5(2) . . ?
C57 C58 H58 118.2 . . ?
C59 C58 H58 118.2 . . ?
C58 C59 C54 118.5(2) . . ?
C58 C59 C45 121.2(2) . . ?
C54 C59 C45 120.16(19) . . ?
C61 C60 C63 115.7(4) . . ?
C61 C60 C57 111.8(3) . . ?
C63 C60 C57 109.3(3) . . ?
C61 C60 C62 105.5(3) . . ?
C63 C60 C62 103.9(3) . . ?
C57 C60 C62 110.2(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
F1 B1 F2 109.99(19) . . ?
F1 B1 N1 109.34(19) . . ?
F2 B1 N1 109.92(19) . . ?
F1 B1 N2 109.07(19) . . ?
F2 B1 N2 109.61(19) . . ?
N1 B1 N2 108.89(18) . . ?

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 C2 157.98(18) . . . . ?
B1 N1 C1 C2 -16.7(3) . . . . ?
C4 N1 C1 C34 -26.3(3) . . . . ?
B1 N1 C1 C34 159.00(19) . . . . ?
N1 C1 C2 C3 8.2(3) . . . . ?
C34 C1 C2 C3 -167.60(18) . . . . ?
N1 C1 C2 C44 -163.63(18) . . . . ?
C34 C1 C2 C44 20.5(3) . . . . ?
C19 N2 C3 C2 -164.33(18) . . . . ?
B1 N2 C3 C2 9.1(3) . . . . ?
C19 N2 C3 C54 19.5(3) . . . . ?
B1 N2 C3 C54 -167.11(19) . . . . ?
C1 C2 C3 N2 -4.3(3) . . . . ?
C44 C2 C3 N2 167.48(17) . . . . ?
C1 C2 C3 C54 172.04(18) . . . . ?
C44 C2 C3 C54 -16.2(3) . . . . ?
C1 N1 C4 C9 133.3(2) . . . . ?
B1 N1 C4 C9 -51.6(3) . . . . ?
C1 N1 C4 C5 -47.7(3) . . . . ?
B1 N1 C4 C5 127.3(2) . . . . ?
C9 C4 C5 C6 -3.2(3) . . . . ?
N1 C4 C5 C6 177.80(19) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 1.9(3) . . . . ?
C5 C6 C7 C10 -175.0(2) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C10 C7 C8 C9 175.3(2) . . . . ?
C5 C4 C9 C8 3.6(3) . . . . ?
N1 C4 C9 C8 -177.40(19) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?
C8 C7 C10 C11 -113.7(3) . . . . ?
C6 C7 C10 C11 63.1(3) . . . . ?
C8 C7 C10 C15 66.4(3) . . . . ?
C6 C7 C10 C15 -116.9(3) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C7 C10 C11 C12 -179.9(2) . . . . ?
C15 C10 C11 C16 -178.9(3) . . . . ?
C7 C10 C11 C16 1.1(4) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C16 C11 C12 C13 178.0(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C11 C12 C13 C17 -178.0(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C17 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C10 -1.0(4) . . . . ?
C13 C14 C15 C18 -179.9(3) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C7 C10 C15 C14 -179.1(2) . . . . ?
C11 C10 C15 C18 179.9(3) . . . . ?
C7 C10 C15 C18 -0.2(4) . . . . ?
C3 N2 C19 C24 -126.6(2) . . . . ?
B1 N2 C19 C24 59.3(3) . . . . ?
C3 N2 C19 C20 58.2(3) . . . . ?
B1 N2 C19 C20 -116.0(2) . . . . ?
C24 C19 C20 C21 2.2(3) . . . . ?
N2 C19 C20 C21 177.50(18) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C23 -0.7(3) . . . . ?
C20 C21 C22 C25 -179.68(18) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C25 C22 C23 C24 179.8(2) . . . . ?
C20 C19 C24 C23 -2.1(3) . . . . ?
N2 C19 C24 C23 -177.4(2) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C21 C22 C25 C30 98.0(2) . . . . ?
C23 C22 C25 C30 -81.0(3) . . . . ?
C21 C22 C25 C26 -82.1(2) . . . . ?
C23 C22 C25 C26 98.9(2) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
C22 C25 C26 C27 -179.91(17) . . . . ?
C30 C25 C26 C31 -179.15(18) . . . . ?
C22 C25 C26 C31 0.9(3) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C31 C26 C27 C28 177.8(2) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C26 C27 C28 C32 -177.4(2) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C32 C28 C29 C30 178.5(2) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C28 C29 C30 C33 179.7(2) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
C22 C25 C30 C29 -179.03(18) . . . . ?
C26 C25 C30 C33 -179.48(19) . . . . ?
C22 C25 C30 C33 0.4(3) . . . . ?
N1 C1 C34 C39 -24.7(3) . . . . ?
C2 C1 C34 C39 151.1(2) . . . . ?
N1 C1 C34 C35 161.25(19) . . . . ?
C2 C1 C34 C35 -22.9(3) . . . . ?
C39 C34 C35 C36 6.0(3) . . . . ?
C1 C34 C35 C36 -179.69(19) . . . . ?
C39 C34 C35 C49 -167.8(2) . . . . ?
C1 C34 C35 C49 6.4(3) . . . . ?
C34 C35 C36 C37 -4.0(3) . . . . ?
C49 C35 C36 C37 169.7(2) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C35 C36 C37 C40 -176.8(2) . . . . ?
C36 C37 C38 C39 3.5(4) . . . . ?
C40 C37 C38 C39 179.6(2) . . . . ?
C37 C38 C39 C34 -1.4(4) . . . . ?
C35 C34 C39 C38 -3.5(3) . . . . ?
C1 C34 C39 C38 -177.7(2) . . . . ?
C36 C37 C40 C41A -9.3(4) . . . . ?
C38 C37 C40 C41A 174.9(3) . . . . ?
C36 C37 C40 C42B 52.7(9) . . . . ?
C38 C37 C40 C42B -123.1(9) . . . . ?
C36 C37 C40 C43A -129.2(4) . . . . ?
C38 C37 C40 C43A 55.0(4) . . . . ?
C36 C37 C40 C43B 176.6(8) . . . . ?
C38 C37 C40 C43B 0.8(9) . . . . ?
C36 C37 C40 C42A 109.8(4) . . . . ?
C38 C37 C40 C42A -66.0(4) . . . . ?
C36 C37 C40 C41B -64.5(9) . . . . ?
C38 C37 C40 C41B 119.7(9) . . . . ?
C1 C2 C44 C45 172.28(18) . . . . ?
C3 C2 C44 C45 0.3(3) . . . . ?
C1 C2 C44 C49 -2.2(3) . . . . ?
C3 C2 C44 C49 -174.17(18) . . . . ?
C49 C44 C45 C46 5.3(3) . . . . ?
C2 C44 C45 C46 -169.30(18) . . . . ?
C49 C44 C45 C59 -172.21(18) . . . . ?
C2 C44 C45 C59 13.2(3) . . . . ?
C44 C45 C46 C47 -2.9(3) . . . . ?
C59 C45 C46 C47 174.49(17) . . . . ?
C45 C46 C47 C48 -0.2(2) . . . . ?
C45 C46 C47 C50 178.6(3) . . . . ?
C45 C46 C47 Cl1 -178.38(16) . . . . ?
C46 C47 C48 C49 0.8(2) . . . . ?
C50 C47 C48 C49 -178.1(3) . . . . ?
Cl1 C47 C48 C49 178.96(16) . . . . ?
C47 C48 C49 C44 1.7(3) . . . . ?
C47 C48 C49 C35 -174.00(16) . . . . ?
C45 C44 C49 C48 -4.7(3) . . . . ?
C2 C44 C49 C48 169.88(18) . . . . ?
C45 C44 C49 C35 171.13(18) . . . . ?
C2 C44 C49 C35 -14.3(3) . . . . ?
C34 C35 C49 C48 -172.30(19) . . . . ?
C36 C35 C49 C48 14.0(3) . . . . ?
C34 C35 C49 C44 12.0(3) . . . . ?
C36 C35 C49 C44 -161.67(19) . . . . ?
C46 C47 C50 C52 123.5(4) . . . . ?
C48 C47 C50 C52 -57.7(5) . . . . ?
C46 C47 C50 C53 1.1(5) . . . . ?
C48 C47 C50 C53 179.9(4) . . . . ?
C46 C47 C50 C51 -117.8(4) . . . . ?
C48 C47 C50 C51 61.1(5) . . . . ?
N2 C3 C54 C55 19.8(3) . . . . ?
C2 C3 C54 C55 -156.4(2) . . . . ?
N2 C3 C54 C59 -165.25(19) . . . . ?
C2 C3 C54 C59 18.5(3) . . . . ?
C59 C54 C55 C56 5.1(3) . . . . ?
C3 C54 C55 C56 -179.9(2) . . . . ?
C54 C55 C56 C57 0.0(4) . . . . ?
C55 C56 C57 C58 -4.1(4) . . . . ?
C55 C56 C57 C60 178.8(3) . . . . ?
C56 C57 C58 C59 3.1(4) . . . . ?
C60 C57 C58 C59 -179.9(3) . . . . ?
C57 C58 C59 C54 1.8(4) . . . . ?
C57 C58 C59 C45 -174.1(2) . . . . ?
C55 C54 C59 C58 -5.8(3) . . . . ?
C3 C54 C59 C58 178.93(19) . . . . ?
C55 C54 C59 C45 170.2(2) . . . . ?
C3 C54 C59 C45 -5.1(3) . . . . ?
C46 C45 C59 C58 -12.3(3) . . . . ?
C44 C45 C59 C58 165.2(2) . . . . ?
C46 C45 C59 C54 171.85(19) . . . . ?
C44 C45 C59 C54 -10.7(3) . . . . ?
C58 C57 C60 C61 -2.9(5) . . . . ?
C56 C57 C60 C61 174.0(4) . . . . ?
C58 C57 C60 C63 126.6(4) . . . . ?
C56 C57 C60 C63 -56.5(4) . . . . ?
C58 C57 C60 C62 -119.8(3) . . . . ?
C56 C57 C60 C62 57.0(4) . . . . ?
C1 N1 B1 F1 137.95(19) . . . . ?
C4 N1 B1 F1 -37.0(2) . . . . ?
C1 N1 B1 F2 -101.2(2) . . . . ?
C4 N1 B1 F2 83.8(2) . . . . ?
C1 N1 B1 N2 18.9(3) . . . . ?
C4 N1 B1 N2 -156.07(16) . . . . ?
C3 N2 B1 F1 -134.5(2) . . . . ?
C19 N2 B1 F1 39.6(2) . . . . ?
C3 N2 B1 F2 105.0(2) . . . . ?
C19 N2 B1 F2 -80.9(2) . . . . ?
C3 N2 B1 N1 -15.2(3) . . . . ?
C19 N2 B1 N1 158.83(16) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.038


