# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1900360'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H62 B F N2'
_chemical_formula_sum            'C40 H62 B F N2'
_chemical_formula_weight         600.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   10.679(2)
_cell_length_b                   19.037(3)
_cell_length_c                   20.054(3)
_cell_angle_alpha                104.98(2)
_cell_angle_beta                 102.80(2)
_cell_angle_gamma                102.62(2)
_cell_volume                     3672.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.2005
_cell_measurement_theta_max      24.917

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157775
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.100
_diffrn_reflns_theta_max         26.823
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15692
_reflns_number_gt                12041
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0383P)²+1.4674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00082(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15692
_refine_ls_number_parameters     826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
C1 C 0.31168(12) 0.19770(7) 0.65447(6) 0.0143(2) Uani 1 1 d . . . . .
C2 C 0.17776(12) 0.18071(7) 0.59577(7) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.40926(12) 0.34809(7) 0.75247(6) 0.0144(2) Uani 1 1 d . . . . .
C4 C 0.38011(13) 0.40631(7) 0.71520(7) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.06266(13) 0.18886(8) 0.62902(7) 0.0225(3) Uani 1 1 d . . . . .
H5A H -0.019713 0.179546 0.590574 0.034 Uiso 1 1 calc R U . . .
H5B H 0.086280 0.240398 0.662988 0.034 Uiso 1 1 calc R U . . .
H5C H 0.048187 0.151827 0.654667 0.034 Uiso 1 1 calc R U . . .
C6 C 0.18080(14) 0.22790(8) 0.54411(7) 0.0218(3) Uani 1 1 d . . . . .
H6A H 0.100093 0.204884 0.502406 0.033 Uiso 1 1 calc R U . . .
H6B H 0.260739 0.228961 0.527584 0.033 Uiso 1 1 calc R U . . .
H6C H 0.183491 0.279916 0.569424 0.033 Uiso 1 1 calc R U . . .
C7 C 0.14738(14) 0.02415(8) 0.63770(8) 0.0259(3) Uani 1 1 d . . . . .
H7A H 0.131311 0.063920 0.674032 0.039 Uiso 1 1 calc R U . . .
H7B H 0.195083 -0.005323 0.661633 0.039 Uiso 1 1 calc R U . . .
H7C H 0.061268 -0.009617 0.603750 0.039 Uiso 1 1 calc R U . . .
C8 C 0.28373(15) 0.00153(8) 0.55244(8) 0.0283(3) Uani 1 1 d . . . . .
H8A H 0.336046 0.024091 0.524766 0.042 Uiso 1 1 calc R U . . .
H8B H 0.206999 -0.041000 0.519193 0.042 Uiso 1 1 calc R U . . .
H8C H 0.340614 -0.016987 0.585163 0.042 Uiso 1 1 calc R U . . .
C9 C 0.48168(12) 0.12611(7) 0.66761(7) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.52498(13) 0.09706(7) 0.72372(7) 0.0179(3) Uani 1 1 d . . . . .
C11 C 0.65506(14) 0.09041(8) 0.73934(8) 0.0256(3) Uani 1 1 d . . . . .
H11 H 0.684460 0.070212 0.776614 0.031 Uiso 1 1 calc R U . . .
C12 C 0.74196(14) 0.11252(9) 0.70183(9) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.829734 0.106935 0.712760 0.036 Uiso 1 1 calc R U . . .
C13 C 0.70002(14) 0.14285(8) 0.64824(8) 0.0269(3) Uani 1 1 d . . . . .
H13 H 0.760501 0.158698 0.623015 0.032 Uiso 1 1 calc R U . . .
C14 C 0.57109(13) 0.15081(7) 0.63021(7) 0.0203(3) Uani 1 1 d . . . . .
C15 C 0.53700(14) 0.18791(8) 0.57255(8) 0.0248(3) Uani 1 1 d . . . . .
H15 H 0.441511 0.188460 0.564991 0.030 Uiso 1 1 calc R U . . .
C16 C 0.62581(16) 0.27041(9) 0.59852(9) 0.0337(4) Uani 1 1 d . . . . .
H16A H 0.596781 0.295412 0.563374 0.051 Uiso 1 1 calc R U . . .
H16B H 0.719513 0.271231 0.603343 0.051 Uiso 1 1 calc R U . . .
H16C H 0.617968 0.297381 0.645449 0.051 Uiso 1 1 calc R U . . .
C17 C 0.55072(17) 0.14470(10) 0.49971(8) 0.0364(4) Uani 1 1 d . . . . .
H17A H 0.522368 0.169083 0.463895 0.055 Uiso 1 1 calc R U . . .
H17B H 0.493949 0.091922 0.483501 0.055 Uiso 1 1 calc R U . . .
H17C H 0.644590 0.145523 0.505253 0.055 Uiso 1 1 calc R U . . .
C18 C 0.43824(13) 0.07329(7) 0.76946(7) 0.0195(3) Uani 1 1 d . . . . .
H18 H 0.350645 0.083820 0.753516 0.023 Uiso 1 1 calc R U . . .
C19 C 0.50223(15) 0.11773(8) 0.85019(7) 0.0256(3) Uani 1 1 d . . . . .
H19A H 0.440433 0.102819 0.877031 0.038 Uiso 1 1 calc R U . . .
H19B H 0.520756 0.172359 0.857537 0.038 Uiso 1 1 calc R U . . .
H19C H 0.586382 0.106399 0.867572 0.038 Uiso 1 1 calc R U . . .
C20 C 0.40923(14) -0.01268(8) 0.75727(8) 0.0246(3) Uani 1 1 d . . . . .
H20A H 0.340550 -0.028928 0.779897 0.037 Uiso 1 1 calc R U . . .
H20B H 0.491772 -0.023367 0.778847 0.037 Uiso 1 1 calc R U . . .
H20C H 0.376917 -0.040449 0.705313 0.037 Uiso 1 1 calc R U . . .
C21 C 0.23337(13) 0.06120(7) 0.59617(7) 0.0196(3) Uani 1 1 d . . . . .
C22 C 0.15418(13) 0.09769(7) 0.54954(7) 0.0210(3) Uani 1 1 d . . . . .
H22A H 0.057347 0.069645 0.533364 0.025 Uiso 1 1 calc R U . . .
H22B H 0.185004 0.096551 0.506312 0.025 Uiso 1 1 calc R U . . .
C23 C 0.46333(14) 0.48345(7) 0.77294(7) 0.0197(3) Uani 1 1 d . . . . .
H23A H 0.550685 0.501631 0.764374 0.024 Uiso 1 1 calc R U . . .
H23B H 0.414570 0.521871 0.770963 0.024 Uiso 1 1 calc R U . . .
C24 C 0.48537(13) 0.47135(7) 0.84646(7) 0.0184(3) Uani 1 1 d . . . . .
C25 C 0.38072(14) 0.48968(8) 0.88421(7) 0.0238(3) Uani 1 1 d . . . . .
H25A H 0.395963 0.476706 0.928963 0.036 Uiso 1 1 calc R U . . .
H25B H 0.290469 0.459994 0.852217 0.036 Uiso 1 1 calc R U . . .
H25C H 0.388862 0.544035 0.895562 0.036 Uiso 1 1 calc R U . . .
C26 C 0.62355(14) 0.52016(7) 0.89773(7) 0.0244(3) Uani 1 1 d . . . . .
H26A H 0.640153 0.505810 0.941713 0.037 Uiso 1 1 calc R U . . .
H26B H 0.626541 0.573909 0.910341 0.037 Uiso 1 1 calc R U . . .
H26C H 0.692608 0.512070 0.874040 0.037 Uiso 1 1 calc R U . . .
C27 C 0.23002(13) 0.40171(8) 0.69529(7) 0.0214(3) Uani 1 1 d . . . . .
H27A H 0.216840 0.442534 0.675661 0.032 Uiso 1 1 calc R U . . .
H27B H 0.199780 0.407292 0.738573 0.032 Uiso 1 1 calc R U . . .
H27C H 0.177966 0.352365 0.658986 0.032 Uiso 1 1 calc R U . . .
C28 C 0.43007(14) 0.39869(8) 0.64828(7) 0.0220(3) Uani 1 1 d . . . . .
H28A H 0.407300 0.435804 0.625465 0.033 Uiso 1 1 calc R U . . .
H28B H 0.387090 0.347215 0.613893 0.033 Uiso 1 1 calc R U . . .
H28C H 0.527703 0.408200 0.662758 0.033 Uiso 1 1 calc R U . . .
C29 C 0.50000(12) 0.35442(7) 0.88163(6) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.63283(13) 0.35453(7) 0.91139(7) 0.0169(3) Uani 1 1 d . . . . .
C31 C 0.66020(14) 0.32937(7) 0.97112(7) 0.0210(3) Uani 1 1 d . . . . .
H31 H 0.749411 0.329902 0.992332 0.025 Uiso 1 1 calc R U . . .
C32 C 0.55958(14) 0.30362(8) 1.00004(7) 0.0224(3) Uani 1 1 d . . . . .
H32 H 0.580338 0.288932 1.042030 0.027 Uiso 1 1 calc R U . . .
C33 C 0.42877(14) 0.29956(7) 0.96711(7) 0.0210(3) Uani 1 1 d . . . . .
H33 H 0.359681 0.280013 0.985978 0.025 Uiso 1 1 calc R U . . .
C34 C 0.39513(13) 0.32330(7) 0.90697(7) 0.0171(3) Uani 1 1 d . . . . .
C35 C 0.24683(13) 0.30720(8) 0.86838(7) 0.0205(3) Uani 1 1 d . . . . .
H35 H 0.240514 0.329480 0.828166 0.025 Uiso 1 1 calc R U . . .
C36 C 0.18140(14) 0.22085(8) 0.83497(8) 0.0274(3) Uani 1 1 d . . . . .
H36A H 0.087576 0.210470 0.807380 0.041 Uiso 1 1 calc R U . . .
H36B H 0.184928 0.197780 0.873482 0.041 Uiso 1 1 calc R U . . .
H36C H 0.229955 0.199217 0.802741 0.041 Uiso 1 1 calc R U . . .
C37 C 0.16911(14) 0.34202(8) 0.91749(8) 0.0263(3) Uani 1 1 d . . . . .
H37A H 0.074577 0.328913 0.889742 0.039 Uiso 1 1 calc R U . . .
H37B H 0.207597 0.397440 0.936009 0.039 Uiso 1 1 calc R U . . .
H37C H 0.175627 0.321889 0.958039 0.039 Uiso 1 1 calc R U . . .
C38 C 0.74442(13) 0.37500(7) 0.87756(7) 0.0196(3) Uani 1 1 d . . . . .
H38 H 0.712169 0.399394 0.841195 0.023 Uiso 1 1 calc R U . . .
C39 C 0.87321(14) 0.43164(8) 0.93348(8) 0.0267(3) Uani 1 1 d . . . . .
H39A H 0.938690 0.447185 0.908789 0.040 Uiso 1 1 calc R U . . .
H39B H 0.910954 0.407465 0.967473 0.040 Uiso 1 1 calc R U . . .
H39C H 0.852244 0.476438 0.959885 0.040 Uiso 1 1 calc R U . . .
C40 C 0.77558(14) 0.30327(8) 0.83786(8) 0.0250(3) Uani 1 1 d . . . . .
H40A H 0.844537 0.317442 0.814699 0.038 Uiso 1 1 calc R U . . .
H40B H 0.693761 0.268066 0.801025 0.038 Uiso 1 1 calc R U . . .
H40C H 0.808303 0.278561 0.872548 0.038 Uiso 1 1 calc R U . . .
C41 C 0.14501(12) 0.18010(7) 0.24778(6) 0.0146(2) Uani 1 1 d . . . . .
C42 C 0.22448(13) 0.13433(7) 0.28405(7) 0.0181(3) Uani 1 1 d . . . . .
C43 C 0.19035(12) 0.33029(7) 0.33877(6) 0.0144(2) Uani 1 1 d . . . . .
C44 C 0.33489(12) 0.36664(7) 0.38959(7) 0.0172(3) Uani 1 1 d . . . . .
C45 C 0.03405(15) 0.00196(8) 0.09532(7) 0.0239(3) Uani 1 1 d . . . . .
H45A H 0.111431 0.024345 0.081041 0.036 Uiso 1 1 calc R U . . .
H45B H -0.048628 0.002468 0.062608 0.036 Uiso 1 1 calc R U . . .
H45C H 0.030485 -0.050583 0.092743 0.036 Uiso 1 1 calc R U . . .
C46 C -0.07204(14) 0.01034(8) 0.19465(8) 0.0244(3) Uani 1 1 d . . . . .
H46A H -0.074352 0.044378 0.240018 0.037 Uiso 1 1 calc R U . . .
H46B H -0.062452 -0.037645 0.201288 0.037 Uiso 1 1 calc R U . . .
H46C H -0.155653 0.000245 0.156762 0.037 Uiso 1 1 calc R U . . .
C47 C 0.18545(15) 0.12636(8) 0.35192(7) 0.0236(3) Uani 1 1 d . . . . .
H47A H 0.240553 0.099414 0.375153 0.035 Uiso 1 1 calc R U . . .
H47B H 0.090401 0.097609 0.337978 0.035 Uiso 1 1 calc R U . . .
H47C H 0.200606 0.176985 0.385742 0.035 Uiso 1 1 calc R U . . .
C48 C 0.37833(13) 0.16552(8) 0.30381(7) 0.0225(3) Uani 1 1 d . . . . .
H48A H 0.419659 0.127754 0.316540 0.034 Uiso 1 1 calc R U . . .
H48B H 0.410191 0.212518 0.345064 0.034 Uiso 1 1 calc R U . . .
H48C H 0.403020 0.176119 0.262397 0.034 Uiso 1 1 calc R U . . .
C49 C 0.01465(13) 0.15375(7) 0.11917(6) 0.0156(3) Uani 1 1 d . . . . .
C50 C -0.12086(13) 0.14984(7) 0.09106(7) 0.0183(3) Uani 1 1 d . . . . .
C51 C -0.15683(14) 0.17135(8) 0.02955(7) 0.0233(3) Uani 1 1 d . . . . .
H51 H -0.248032 0.168476 0.009886 0.028 Uiso 1 1 calc R U . . .
C52 C -0.06356(15) 0.19664(8) -0.00342(7) 0.0261(3) Uani 1 1 d . . . . .
H52 H -0.090167 0.211120 -0.045063 0.031 Uiso 1 1 calc R U . . .
C53 C 0.06877(14) 0.20056(8) 0.02500(7) 0.0229(3) Uani 1 1 d . . . . .
H53 H 0.133054 0.218274 0.002532 0.027 Uiso 1 1 calc R U . . .
C54 C 0.11090(13) 0.17924(7) 0.08582(7) 0.0182(3) Uani 1 1 d . . . . .
C55 C 0.25870(13) 0.18510(8) 0.11276(7) 0.0221(3) Uani 1 1 d . . . . .
H55 H 0.270018 0.163081 0.153126 0.027 Uiso 1 1 calc R U . . .
C56 C 0.34521(16) 0.26832(9) 0.14312(8) 0.0339(4) Uani 1 1 d . . . . .
H56A H 0.439406 0.270763 0.162225 0.051 Uiso 1 1 calc R U . . .
H56B H 0.315200 0.296040 0.181982 0.051 Uiso 1 1 calc R U . . .
H56C H 0.336373 0.291400 0.104589 0.051 Uiso 1 1 calc R U . . .
C57 C 0.30860(14) 0.13985(9) 0.05413(8) 0.0274(3) Uani 1 1 d . . . . .
H57A H 0.402938 0.143452 0.074640 0.041 Uiso 1 1 calc R U . . .
H57B H 0.300248 0.160841 0.014137 0.041 Uiso 1 1 calc R U . . .
H57C H 0.254438 0.086415 0.036237 0.041 Uiso 1 1 calc R U . . .
C58 C -0.22963(13) 0.12558(7) 0.12498(7) 0.0195(3) Uani 1 1 d . . . . .
H58 H -0.187597 0.113757 0.168924 0.023 Uiso 1 1 calc R U . . .
C59 C -0.29400(14) 0.18895(8) 0.14831(8) 0.0252(3) Uani 1 1 d . . . . .
H59A H -0.359211 0.172615 0.172855 0.038 Uiso 1 1 calc R U . . .
H59B H -0.339729 0.199609 0.105621 0.038 Uiso 1 1 calc R U . . .
H59C H -0.224107 0.235064 0.181339 0.038 Uiso 1 1 calc R U . . .
C60 C -0.33918(14) 0.05350(8) 0.07262(8) 0.0269(3) Uani 1 1 d . . . . .
H60A H -0.406508 0.037914 0.096270 0.040 Uiso 1 1 calc R U . . .
H60B H -0.298585 0.012562 0.058916 0.040 Uiso 1 1 calc R U . . .
H60C H -0.382278 0.064060 0.029310 0.040 Uiso 1 1 calc R U . . .
C61 C 0.18141(13) 0.05587(7) 0.22499(7) 0.0203(3) Uani 1 1 d . . . . .
H61A H 0.250125 0.052236 0.199297 0.024 Uiso 1 1 calc R U . . .
H61B H 0.171093 0.014804 0.246987 0.024 Uiso 1 1 calc R U . . .
C62 C 0.04787(13) 0.04811(7) 0.17247(7) 0.0182(3) Uani 1 1 d . . . . .
C63 C 0.33931(13) 0.44945(7) 0.42658(7) 0.0209(3) Uani 1 1 d . . . . .
H63A H 0.392697 0.466859 0.478044 0.025 Uiso 1 1 calc R U . . .
H63B H 0.381545 0.483457 0.402698 0.025 Uiso 1 1 calc R U . . .
C64 C 0.19557(13) 0.45144(7) 0.42029(7) 0.0193(3) Uani 1 1 d . . . . .
C65 C 0.15260(14) 0.44484(8) 0.48697(7) 0.0261(3) Uani 1 1 d . . . . .
H65A H 0.057342 0.441999 0.478165 0.039 Uiso 1 1 calc R U . . .
H65B H 0.206347 0.489501 0.528779 0.039 Uiso 1 1 calc R U . . .
H65C H 0.166631 0.398788 0.496604 0.039 Uiso 1 1 calc R U . . .
C66 C 0.17685(15) 0.52516(8) 0.40867(8) 0.0284(3) Uani 1 1 d . . . . .
H66A H 0.081761 0.522879 0.399378 0.043 Uiso 1 1 calc R U . . .
H66B H 0.206592 0.531607 0.367196 0.043 Uiso 1 1 calc R U . . .
H66C H 0.230182 0.568278 0.451974 0.043 Uiso 1 1 calc R U . . .
C67 C 0.43765(13) 0.36767(8) 0.34685(7) 0.0224(3) Uani 1 1 d . . . . .
H67A H 0.528201 0.393553 0.380228 0.034 Uiso 1 1 calc R U . . .
H67B H 0.418130 0.394749 0.312187 0.034 Uiso 1 1 calc R U . . .
H67C H 0.432251 0.315348 0.320832 0.034 Uiso 1 1 calc R U . . .
C68 C 0.36904(14) 0.32941(8) 0.44805(7) 0.0231(3) Uani 1 1 d . . . . .
H68A H 0.459323 0.357612 0.480820 0.035 Uiso 1 1 calc R U . . .
H68B H 0.365949 0.276666 0.425157 0.035 Uiso 1 1 calc R U . . .
H68C H 0.303616 0.330200 0.475439 0.035 Uiso 1 1 calc R U . . .
C69 C -0.02055(12) 0.37191(7) 0.32425(7) 0.0151(3) Uani 1 1 d . . . . .
C70 C -0.05874(12) 0.40519(7) 0.27068(7) 0.0171(3) Uani 1 1 d . . . . .
C71 C -0.19311(13) 0.40267(7) 0.24782(7) 0.0206(3) Uani 1 1 d . . . . .
H71 H -0.220781 0.425416 0.212367 0.025 Uiso 1 1 calc R U . . .
C72 C -0.28729(13) 0.36763(7) 0.27576(7) 0.0212(3) Uani 1 1 d . . . . .
H72 H -0.377564 0.368817 0.261434 0.025 Uiso 1 1 calc R U . . .
C73 C -0.24936(13) 0.33092(7) 0.32460(7) 0.0199(3) Uani 1 1 d . . . . .
H73 H -0.315262 0.305085 0.341893 0.024 Uiso 1 1 calc R U . . .
C74 C -0.11637(13) 0.33104(7) 0.34901(7) 0.0167(3) Uani 1 1 d . . . . .
C75 C -0.08443(13) 0.28108(7) 0.39509(7) 0.0186(3) Uani 1 1 d . . . . .
H75 H 0.015379 0.292435 0.412474 0.022 Uiso 1 1 calc R U . . .
C76 C -0.13676(15) 0.29452(8) 0.46142(8) 0.0270(3) Uani 1 1 d . . . . .
H76A H -0.109752 0.262419 0.489635 0.040 Uiso 1 1 calc R U . . .
H76B H -0.234953 0.281617 0.445496 0.040 Uiso 1 1 calc R U . . .
H76C H -0.098938 0.348101 0.491408 0.040 Uiso 1 1 calc R U . . .
C77 C -0.14374(14) 0.19698(8) 0.34803(8) 0.0244(3) Uani 1 1 d . . . . .
H77A H -0.119021 0.164823 0.376699 0.037 Uiso 1 1 calc R U . . .
H77B H -0.108214 0.188082 0.306533 0.037 Uiso 1 1 calc R U . . .
H77C H -0.241791 0.184466 0.330881 0.037 Uiso 1 1 calc R U . . .
C78 C 0.03761(13) 0.43809(8) 0.23305(7) 0.0211(3) Uani 1 1 d . . . . .
H78 H 0.130444 0.440477 0.259407 0.025 Uiso 1 1 calc R U . . .
C79 C 0.03718(15) 0.51899(8) 0.23325(9) 0.0290(3) Uani 1 1 d . . . . .
H79A H 0.111888 0.541065 0.216927 0.044 Uiso 1 1 calc R U . . .
H79B H 0.047257 0.550599 0.282307 0.044 Uiso 1 1 calc R U . . .
H79C H -0.047861 0.516788 0.200629 0.044 Uiso 1 1 calc R U . . .
C80 C 0.00368(16) 0.38621(9) 0.15464(8) 0.0294(3) Uani 1 1 d . . . . .
H80A H 0.067627 0.407662 0.131662 0.044 Uiso 1 1 calc R U . . .
H80B H -0.087570 0.382445 0.127895 0.044 Uiso 1 1 calc R U . . .
H80C H 0.009366 0.335464 0.154425 0.044 Uiso 1 1 calc R U . . .
B1 B 0.39152(14) 0.26299(8) 0.72289(7) 0.0152(3) Uani 1 1 d . . . . .
B2 B 0.12421(14) 0.25763(8) 0.27437(7) 0.0155(3) Uani 1 1 d . . . . .
N1 N 0.34526(10) 0.12974(6) 0.64595(5) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.47214(10) 0.38770(6) 0.82470(5) 0.0145(2) Uani 1 1 d . . . . .
N3 N 0.05855(10) 0.13006(6) 0.18127(5) 0.0145(2) Uani 1 1 d . . . . .
N4 N 0.12075(10) 0.38256(6) 0.35530(5) 0.0152(2) Uani 1 1 d . . . . .
F1 F 0.46603(7) 0.23781(4) 0.77366(4) 0.01930(16) Uani 1 1 d . . . . .
F2 F 0.00615(7) 0.26134(4) 0.23027(4) 0.02080(17) 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
C1 N1 1.3955(16) . ?
C1 B1 1.5137(19) . ?
C1 C2 1.5462(17) . ?
C2 C6 1.5377(18) . ?
C2 C5 1.5403(18) . ?
C2 C22 1.5447(18) . ?
C3 N2 1.3787(16) . ?
C3 B1 1.5270(19) . ?
C3 C4 1.5360(17) . ?
C4 C28 1.5353(18) . ?
C4 C27 1.5405(18) . ?
C4 C23 1.5433(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C21 1.5473(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C21 1.5198(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.4103(18) . ?
C9 C14 1.4137(18) . ?
C9 N1 1.4474(16) . ?
C10 C11 1.3959(19) . ?
C10 C18 1.5205(18) . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3959(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.5219(19) . ?
C15 C16 1.531(2) . ?
C15 C17 1.536(2) . ?
C15 H15 1.0000 . ?
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 C19 1.5339(19) . ?
C18 C20 1.5403(18) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.4978(17) . ?
C21 C22 1.5213(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5257(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N2 1.5038(16) . ?
C24 C26 1.5273(19) . ?
C24 C25 1.5338(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.4076(18) . ?
C29 C30 1.4111(18) . ?
C29 N2 1.4489(15) . ?
C30 C31 1.3973(18) . ?
C30 C38 1.5245(18) . ?
C31 C32 1.387(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3824(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.3960(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.5241(18) . ?
C35 C36 1.5364(19) . ?
C35 C37 1.5374(19) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.5347(19) . ?
C38 C40 1.5373(19) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.3971(16) . ?
C41 B2 1.5169(19) . ?
C41 C42 1.5445(17) . ?
C42 C48 1.5403(19) . ?
C42 C47 1.5427(18) . ?
C42 C61 1.5457(19) . ?
C43 N4 1.3836(16) . ?
C43 B2 1.5249(19) . ?
C43 C44 1.5400(17) . ?
C44 C67 1.5348(18) . ?
C44 C68 1.5373(18) . ?
C44 C63 1.5444(18) . ?
C45 C62 1.5255(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C62 1.5395(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.4097(18) . ?
C49 C54 1.4119(18) . ?
C49 N3 1.4486(15) . ?
C50 C51 1.3987(18) . ?
C50 C58 1.5178(18) . ?
C51 C52 1.381(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.3955(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.5197(19) . ?
C55 C56 1.532(2) . ?
C55 C57 1.5372(19) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.5362(18) . ?
C58 C60 1.5374(19) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.5253(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N3 1.4996(16) . ?
C63 C64 1.5217(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N4 1.5013(16) . ?
C64 C66 1.5281(19) . ?
C64 C65 1.5323(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C74 1.4057(18) . ?
C69 C70 1.4117(18) . ?
C69 N4 1.4457(16) . ?
C70 C71 1.3923(18) . ?
C70 C78 1.5255(18) . ?
C71 C72 1.3857(19) . ?
C71 H71 0.9500 . ?
C72 C73 1.3833(19) . ?
C72 H72 0.9500 . ?
C73 C74 1.3952(18) . ?
C73 H73 0.9500 . ?
C74 C75 1.5268(18) . ?
C75 C76 1.5371(18) . ?
C75 C77 1.5382(19) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.539(2) . ?
C78 C79 1.5401(19) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
B1 F1 1.3999(15) . ?
B2 F2 1.3977(16) . ?

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
N1 C1 B1 116.91(11) . . ?
N1 C1 C2 107.27(10) . . ?
B1 C1 C2 134.41(11) . . ?
C6 C2 C5 108.50(11) . . ?
C6 C2 C22 106.28(10) . . ?
C5 C2 C22 111.59(11) . . ?
C6 C2 C1 115.74(11) . . ?
C5 C2 C1 111.63(10) . . ?
C22 C2 C1 102.90(10) . . ?
N2 C3 B1 120.48(11) . . ?
N2 C3 C4 107.18(10) . . ?
B1 C3 C4 132.11(11) . . ?
C28 C4 C3 112.16(10) . . ?
C28 C4 C27 110.34(11) . . ?
C3 C4 C27 112.01(11) . . ?
C28 C4 C23 108.59(11) . . ?
C3 C4 C23 103.39(10) . . ?
C27 C4 C23 110.08(11) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C7 H7A 109.5 . . ?
C21 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C21 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C8 H8A 109.5 . . ?
C21 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C21 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 120.10(12) . . ?
C10 C9 N1 121.21(11) . . ?
C14 C9 N1 118.67(11) . . ?
C11 C10 C9 118.81(12) . . ?
C11 C10 C18 117.55(12) . . ?
C9 C10 C18 123.63(11) . . ?
C12 C11 C10 121.48(13) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.36(13) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.70(13) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C9 118.49(12) . . ?
C13 C14 C15 117.48(12) . . ?
C9 C14 C15 124.01(12) . . ?
C14 C15 C16 110.07(12) . . ?
C14 C15 C17 112.85(12) . . ?
C16 C15 C17 109.88(12) . . ?
C14 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 112.44(11) . . ?
C10 C18 C20 110.33(11) . . ?
C19 C18 C20 109.89(11) . . ?
C10 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C8 112.46(11) . . ?
N1 C21 C22 100.30(10) . . ?
C8 C21 C22 112.51(11) . . ?
N1 C21 C7 111.68(11) . . ?
C8 C21 C7 108.88(11) . . ?
C22 C21 C7 110.84(11) . . ?
C21 C22 C2 107.66(10) . . ?
C21 C22 H22A 110.2 . . ?
C2 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C2 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C4 107.45(10) . . ?
C24 C23 H23A 110.2 . . ?
C4 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C4 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N2 C24 C23 100.41(10) . . ?
N2 C24 C26 112.85(11) . . ?
C23 C24 C26 111.32(11) . . ?
N2 C24 C25 111.34(11) . . ?
C23 C24 C25 113.59(11) . . ?
C26 C24 C25 107.37(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 121.00(11) . . ?
C34 C29 N2 119.80(11) . . ?
C30 C29 N2 119.20(11) . . ?
C31 C30 C29 118.31(12) . . ?
C31 C30 C38 118.86(11) . . ?
C29 C30 C38 122.66(11) . . ?
C32 C31 C30 121.24(12) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 119.30(12) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 121.99(13) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C29 117.82(12) . . ?
C33 C34 C35 118.23(12) . . ?
C29 C34 C35 123.69(11) . . ?
C34 C35 C36 109.37(11) . . ?
C34 C35 C37 113.56(11) . . ?
C36 C35 C37 109.90(11) . . ?
C34 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C39 112.29(11) . . ?
C30 C38 C40 110.81(11) . . ?
C39 C38 C40 109.77(11) . . ?
C30 C38 H38 107.9 . . ?
C39 C38 H38 107.9 . . ?
C40 C38 H38 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 B2 117.46(11) . . ?
N3 C41 C42 107.38(10) . . ?
B2 C41 C42 133.89(11) . . ?
C48 C42 C47 109.14(11) . . ?
C48 C42 C41 115.03(11) . . ?
C47 C42 C41 111.25(10) . . ?
C48 C42 C61 107.34(11) . . ?
C47 C42 C61 110.53(11) . . ?
C41 C42 C61 103.32(10) . . ?
N4 C43 B2 120.18(11) . . ?
N4 C43 C44 106.66(10) . . ?
B2 C43 C44 132.75(11) . . ?
C67 C44 C68 110.56(11) . . ?
C67 C44 C43 111.20(10) . . ?
C68 C44 C43 113.52(11) . . ?
C67 C44 C63 108.63(11) . . ?
C68 C44 C63 108.75(11) . . ?
C43 C44 C63 103.84(10) . . ?
C62 C45 H45A 109.5 . . ?
C62 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C62 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C62 C46 H46A 109.5 . . ?
C62 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C62 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.31(11) . . ?
C50 C49 N3 121.47(11) . . ?
C54 C49 N3 118.20(11) . . ?
C51 C50 C49 118.36(12) . . ?
C51 C50 C58 117.97(12) . . ?
C49 C50 C58 123.65(11) . . ?
C52 C51 C50 121.89(13) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C53 C52 C51 119.05(12) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 121.86(13) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C49 118.53(12) . . ?
C53 C54 C55 117.94(12) . . ?
C49 C54 C55 123.53(11) . . ?
C54 C55 C56 110.97(12) . . ?
C54 C55 C57 112.54(11) . . ?
C56 C55 C57 110.20(12) . . ?
C54 C55 H55 107.6 . . ?
C56 C55 H55 107.6 . . ?
C57 C55 H55 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C58 C59 111.75(11) . . ?
C50 C58 C60 110.94(11) . . ?
C59 C58 C60 109.43(11) . . ?
C50 C58 H58 108.2 . . ?
C59 C58 H58 108.2 . . ?
C60 C58 H58 108.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C42 107.53(10) . . ?
C62 C61 H61A 110.2 . . ?
C42 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C42 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
N3 C62 C61 100.70(10) . . ?
N3 C62 C45 112.61(10) . . ?
C61 C62 C45 111.95(11) . . ?
N3 C62 C46 111.41(10) . . ?
C61 C62 C46 111.52(11) . . ?
C45 C62 C46 108.56(11) . . ?
C64 C63 C44 107.83(10) . . ?
C64 C63 H63A 110.1 . . ?
C44 C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
C44 C63 H63B 110.1 . . ?
H63A C63 H63B 108.5 . . ?
N4 C64 C63 100.40(10) . . ?
N4 C64 C66 112.94(11) . . ?
C63 C64 C66 110.77(11) . . ?
N4 C64 C65 111.68(11) . . ?
C63 C64 C65 113.17(11) . . ?
C66 C64 C65 107.86(11) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C44 C67 H67A 109.5 . . ?
C44 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C44 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C44 C68 H68A 109.5 . . ?
C44 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C44 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C74 C69 C70 121.36(11) . . ?
C74 C69 N4 120.01(11) . . ?
C70 C69 N4 118.60(11) . . ?
C71 C70 C69 117.93(12) . . ?
C71 C70 C78 118.83(12) . . ?
C69 C70 C78 123.08(11) . . ?
C72 C71 C70 121.31(12) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C73 C72 C71 119.74(12) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 121.41(12) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C73 C74 C69 117.88(12) . . ?
C73 C74 C75 118.66(11) . . ?
C69 C74 C75 123.19(11) . . ?
C74 C75 C76 113.60(11) . . ?
C74 C75 C77 109.23(11) . . ?
C76 C75 C77 109.48(11) . . ?
C74 C75 H75 108.1 . . ?
C76 C75 H75 108.1 . . ?
C77 C75 H75 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C80 110.62(11) . . ?
C70 C78 C79 112.78(11) . . ?
C80 C78 C79 109.19(12) . . ?
C70 C78 H78 108.0 . . ?
C80 C78 H78 108.0 . . ?
C79 C78 H78 108.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
F1 B1 C1 111.06(11) . . ?
F1 B1 C3 111.51(11) . . ?
C1 B1 C3 137.39(12) . . ?
F2 B2 C41 110.88(11) . . ?
F2 B2 C43 111.27(11) . . ?
C41 B2 C43 137.65(12) . . ?
C1 N1 C9 123.59(10) . . ?
C1 N1 C21 113.61(10) . . ?
C9 N1 C21 121.14(10) . . ?
C3 N2 C29 125.82(10) . . ?
C3 N2 C24 115.09(10) . . ?
C29 N2 C24 117.79(10) . . ?
C41 N3 C49 123.37(10) . . ?
C41 N3 C62 113.56(10) . . ?
C49 N3 C62 120.74(10) . . ?
C43 N4 C69 126.66(10) . . ?
C43 N4 C64 115.39(10) . . ?
C69 N4 C64 117.14(10) . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_noli
_database_code_depnum_ccdc_archive 'CCDC 1900361'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-05-09 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         '2(C40 H62 B F N2), 2(C24 B F20), C7 H8'
_chemical_formula_sum            'C135 H132 B4 F42 N4'
_chemical_formula_weight         2651.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   27.121(4)
_cell_length_b                   28.125(4)
_cell_length_c                   21.074(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.85(2)
_cell_angle_gamma                90
_cell_volume                     12519(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.412
_cell_measurement_theta_max      24.1865

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             5472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_T_max  0.6024
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'BRUKER Rotating Anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124907
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_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         1.206
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11510
_reflns_number_gt                8991
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+60.1140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11510
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     1647
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.216
_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
B1 B 0.26432(18) 0.31118(15) 0.2978(2) 0.0227(8) Uani 1 1 d . . . . .
C1S C 0.24323(16) 0.27854(13) 0.2190(2) 0.0256(8) Uani 1 1 d . . . . .
C2S C 0.19358(16) 0.24624(13) 0.1755(2) 0.0281(8) Uani 1 1 d . . . . .
F3 F 0.33177(10) 0.30819(9) 0.23474(14) 0.0410(6) Uani 1 1 d . . . . .
C3S C 0.18157(18) 0.21784(14) 0.1138(2) 0.0354(9) Uani 1 1 d . . . . .
F4 F 0.30873(13) 0.25526(11) 0.11358(16) 0.0599(8) Uani 1 1 d . . . . .
C4S C 0.2200(2) 0.22110(16) 0.0919(2) 0.0407(10) Uani 1 1 d . . . . .
F5 F 0.20903(14) 0.19329(10) 0.03202(16) 0.0610(8) Uani 1 1 d . . . . .
C5S C 0.2703(2) 0.25185(16) 0.1335(2) 0.0395(10) Uani 1 1 d . . . . .
F6 F 0.13292(12) 0.18701(10) 0.07477(16) 0.0549(7) Uani 1 1 d . . . . .
C6S C 0.28087(17) 0.27887(14) 0.1953(2) 0.0306(8) Uani 1 1 d . . . . .
F7 F 0.15337(10) 0.24018(8) 0.19229(13) 0.0347(5) Uani 1 1 d . . . . .
C7S C 0.20985(16) 0.31270(12) 0.3108(2) 0.0216(7) Uani 1 1 d . . . . .
F8 F 0.13467(9) 0.34039(7) 0.17473(12) 0.0305(5) Uani 1 1 d . . . . .
C8S C 0.14945(17) 0.33014(12) 0.2483(2) 0.0245(8) Uani 1 1 d . . . . .
F9 F 0.04587(10) 0.35562(8) 0.19006(13) 0.0349(5) Uani 1 1 d . . . . .
C9S C 0.10283(16) 0.33892(12) 0.2540(2) 0.0268(8) Uani 1 1 d . . . . .
F10 F 0.06945(10) 0.33739(8) 0.33452(14) 0.0389(6) Uani 1 1 d . . . . .
C10S C 0.11461(16) 0.32983(13) 0.3273(2) 0.0267(8) Uani 1 1 d . . . . .
F11 F 0.18553(10) 0.30353(8) 0.46315(13) 0.0365(5) Uani 1 1 d . . . . .
C11S C 0.17297(17) 0.31268(13) 0.3912(2) 0.0267(8) Uani 1 1 d . . . . .
F12 F 0.27474(9) 0.28906(7) 0.45043(12) 0.0278(5) Uani 1 1 d . . . . .
C12S C 0.21850(16) 0.30485(12) 0.3823(2) 0.0227(7) Uani 1 1 d . . . . .
F13 F 0.22811(11) 0.36791(9) 0.14750(13) 0.0426(6) Uani 1 1 d . . . . .
C13S C 0.27145(16) 0.36843(13) 0.2869(2) 0.0244(8) Uani 1 1 d . . . . .
F14 F 0.23061(13) 0.46113(9) 0.13884(17) 0.0569(7) Uani 1 1 d . . . . .
C14S C 0.25129(18) 0.39203(14) 0.2169(2) 0.0331(9) Uani 1 1 d . . . . .
F15 F 0.27677(13) 0.51667(8) 0.27173(19) 0.0577(8) Uani 1 1 d . . . . .
C15S C 0.25220(19) 0.44103(15) 0.2105(3) 0.0398(10) Uani 1 1 d . . . . .
F16 F 0.31823(12) 0.47489(8) 0.41450(17) 0.0505(7) Uani 1 1 d . . . . .
C16S C 0.2747(2) 0.46903(14) 0.2764(3) 0.0409(11) Uani 1 1 d . . . . .
F17 F 0.31405(10) 0.38085(7) 0.42458(13) 0.0321(5) Uani 1 1 d . . . . .
C17S C 0.29569(19) 0.44799(13) 0.3483(3) 0.0348(9) Uani 1 1 d . . . . .
F18 F 0.40088(9) 0.34851(7) 0.39872(13) 0.0305(5) Uani 1 1 d . . . . .
C18S C 0.29331(17) 0.39914(13) 0.3520(2) 0.0282(8) Uani 1 1 d . . . . .
F19 F 0.50317(10) 0.30276(9) 0.51968(15) 0.0477(6) Uani 1 1 d . . . . .
C19S C 0.33147(16) 0.28611(12) 0.3746(2) 0.0226(7) Uani 1 1 d . . . . .
F20 F 0.49534(11) 0.21420(9) 0.56379(15) 0.0480(6) Uani 1 1 d . . . . .
C20S C 0.33122(16) 0.23981(13) 0.3984(2) 0.0238(8) Uani 1 1 d . . . . .
F21 F 0.37971(10) 0.17029(7) 0.47854(13) 0.0339(5) Uani 1 1 d . . . . .
C21S C 0.38409(17) 0.21510(13) 0.4598(2) 0.0265(8) Uani 1 1 d . . . . .
F22 F 0.27521(9) 0.21665(7) 0.35898(12) 0.0293(5) Uani 1 1 d . . . . .
C22S C 0.44260(17) 0.23680(14) 0.5023(2) 0.0314(9) Uani 1 1 d . . . . .
C23S C 0.44612(17) 0.28181(14) 0.4799(2) 0.0304(8) Uani 1 1 d . . . . .
C24S C 0.39166(16) 0.30474(12) 0.4174(2) 0.0241(8) Uani 1 1 d . . . . .
F1 F 0.500000 0.45282(11) 0.750000 0.0513(10) Uani 1 2 d DS TU P . .
B2 B 0.500000 0.4042(2) 0.750000 0.0268(11) Uani 1 2 d DS TU P A .
C1 C 0.43486(16) 0.38356(12) 0.7156(2) 0.0247(7) Uani 1 1 d D U . . .
N1 N 0.38913(14) 0.41411(11) 0.7010(2) 0.0342(7) Uani 1 1 d D U . . .
C2 C 0.4020(2) 0.33699(18) 0.6719(3) 0.0275(11) Uani 0.745(5) 1 d D U P A 1
C3 C 0.3310(2) 0.34792(17) 0.6245(3) 0.0299(10) Uani 0.745(5) 1 d D U P A 1
H3A H 0.311013 0.356120 0.567294 0.036 Uiso 0.745(5) 1 calc R U P A 1
H3AB H 0.309221 0.319686 0.624488 0.036 Uiso 0.745(5) 1 calc R U P A 1
C4 C 0.3254(2) 0.3896(2) 0.6660(3) 0.0290(10) Uani 0.745(5) 1 d D U P A 1
C5 C 0.4235(3) 0.2966(2) 0.7340(4) 0.0293(14) Uani 0.745(5) 1 d D U P A 1
H5A H 0.401897 0.267001 0.704802 0.044 Uiso 0.745(5) 1 calc R U P A 1
H5B H 0.469359 0.292201 0.767266 0.044 Uiso 0.745(5) 1 calc R U P A 1
H5C H 0.412805 0.304853 0.769243 0.044 Uiso 0.745(5) 1 calc R U P A 1
C6 C 0.4130(3) 0.3236(2) 0.6111(3) 0.0295(13) Uani 0.745(5) 1 d D U P A 1
H6A H 0.391304 0.293658 0.584164 0.044 Uiso 0.745(5) 1 calc R U P A 1
H6B H 0.396241 0.348807 0.570115 0.044 Uiso 0.745(5) 1 calc R U P A 1
H6C H 0.458489 0.319933 0.640101 0.044 Uiso 0.745(5) 1 calc R U P A 1
C7 C 0.3210(2) 0.37515(18) 0.7322(3) 0.0326(11) Uani 0.745(5) 1 d D U P A 1
H7A H 0.356792 0.354506 0.771848 0.049 Uiso 0.745(5) 1 calc R U P A 1
H7B H 0.322098 0.403666 0.759750 0.049 Uiso 0.745(5) 1 calc R U P A 1
H7C H 0.281251 0.358013 0.707320 0.049 Uiso 0.745(5) 1 calc R U P A 1
C8 C 0.2701(2) 0.42157(19) 0.6044(4) 0.0377(13) Uani 0.745(5) 1 d D U P A 1
H8A H 0.267827 0.447922 0.632919 0.057 Uiso 0.745(5) 1 calc R U P A 1
H8B H 0.276007 0.434230 0.566272 0.057 Uiso 0.745(5) 1 calc R U P A 1
H8C H 0.230712 0.403196 0.574321 0.057 Uiso 0.745(5) 1 calc R U P A 1
C9 C 0.39991(16) 0.46063(12) 0.7400(2) 0.0247(7) Uani 1 1 d D U . . .
C10 C 0.42602(17) 0.46234(13) 0.8226(2) 0.0302(7) Uani 1 1 d D U . . .
C11 C 0.43052(18) 0.50667(13) 0.8551(2) 0.0327(8) Uani 1 1 d D U . . .
H11 H 0.447567 0.508737 0.910466 0.039 Uiso 1 1 calc R U . . .
C12 C 0.41096(18) 0.54781(13) 0.8093(2) 0.0338(8) Uani 1 1 d D U . . .
H12 H 0.413310 0.577585 0.832358 0.041 Uiso 1 1 calc R U . . .
C13 C 0.38788(18) 0.54493(13) 0.7293(2) 0.0323(8) Uani 1 1 d D U . . .
H13 H 0.375564 0.573291 0.698255 0.039 Uiso 1 1 calc R U . . .
C14 C 0.38222(17) 0.50187(13) 0.6933(2) 0.0286(7) Uani 1 1 d D U . . .
C15 C 0.36257(19) 0.50334(16) 0.6074(2) 0.0408(9) Uani 1 1 d D U . . .
H15 H 0.358753 0.469874 0.588751 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4140(2) 0.5284(2) 0.6097(3) 0.0602(13) Uani 1 1 d D U . . .
H16A H 0.402083 0.527937 0.555201 0.090 Uiso 1 1 calc R U . . .
H16B H 0.454373 0.511761 0.647950 0.090 Uiso 1 1 calc R U . . .
H16C H 0.418235 0.561339 0.627549 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2984(2) 0.52812(18) 0.5459(3) 0.0547(12) Uani 1 1 d D U . . .
H17A H 0.285693 0.525499 0.491107 0.082 Uiso 1 1 calc R U . . .
H17B H 0.302118 0.561756 0.560531 0.082 Uiso 1 1 calc R U . . .
H17C H 0.266392 0.512909 0.547011 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4548(2) 0.42025(15) 0.8809(3) 0.0426(9) Uani 1 1 d D U . . .
H18 H 0.443193 0.390417 0.848439 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5274(2) 0.42508(19) 0.9398(3) 0.0566(13) Uani 1 1 d D U . . .
H19A H 0.543018 0.425679 0.908585 0.085 Uiso 1 1 calc R U . . .
H19B H 0.546040 0.397982 0.977291 0.085 Uiso 1 1 calc R U . . .
H19C H 0.539357 0.454656 0.970880 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4307(3) 0.41649(18) 0.9301(3) 0.0628(14) Uani 1 1 d D U . . .
H20A H 0.385116 0.410024 0.893148 0.094 Uiso 1 1 calc R U . . .
H20B H 0.438810 0.446481 0.958927 0.094 Uiso 1 1 calc R U . . .
H20C H 0.452872 0.390571 0.969779 0.094 Uiso 1 1 calc R U . . .
C2A C 0.4068(6) 0.3326(4) 0.6956(8) 0.0271(19) Uani 0.255(5) 1 d D U P A 2
C3A C 0.3408(6) 0.3410(4) 0.6726(9) 0.0273(17) Uani 0.255(5) 1 d D U P A 2
H3AA H 0.309373 0.318896 0.628631 0.033 Uiso 0.255(5) 1 calc R U P A 2
H3AC H 0.342670 0.335348 0.720422 0.033 Uiso 0.255(5) 1 calc R U P A 2
C4A C 0.3216(5) 0.3920(5) 0.6440(8) 0.0294(19) Uani 0.255(5) 1 d D U P A 2
C5A C 0.4381(9) 0.2955(6) 0.7646(10) 0.029(3) Uani 0.255(5) 1 d D U P A 2
H5D H 0.443214 0.308882 0.811333 0.044 Uiso 0.255(5) 1 calc R U P A 2
H5E H 0.411349 0.267061 0.745216 0.044 Uiso 0.255(5) 1 calc R U P A 2
H5F H 0.479719 0.286861 0.781100 0.044 Uiso 0.255(5) 1 calc R U P A 2
C6A C 0.3991(8) 0.3109(6) 0.6226(9) 0.027(3) Uani 0.255(5) 1 d D U P A 2
H6D H 0.379209 0.334258 0.578360 0.040 Uiso 0.255(5) 1 calc R U P A 2
H6E H 0.440827 0.302272 0.639527 0.040 Uiso 0.255(5) 1 calc R U P A 2
H6F H 0.372457 0.282473 0.603643 0.040 Uiso 0.255(5) 1 calc R U P A 2
C7A C 0.2827(6) 0.4136(5) 0.6655(10) 0.034(2) Uani 0.255(5) 1 d D U P A 2
H7AA H 0.271695 0.446458 0.645579 0.051 Uiso 0.255(5) 1 calc R U P A 2
H7AB H 0.243860 0.395064 0.639960 0.051 Uiso 0.255(5) 1 calc R U P A 2
H7AC H 0.307310 0.413361 0.724743 0.051 Uiso 0.255(5) 1 calc R U P A 2
C8A C 0.2849(6) 0.3969(5) 0.5524(7) 0.031(2) Uani 0.255(5) 1 d D U P A 2
H8AA H 0.309631 0.383059 0.537557 0.047 Uiso 0.255(5) 1 calc R U P A 2
H8AB H 0.244368 0.380267 0.523270 0.047 Uiso 0.255(5) 1 calc R U P A 2
H8AC H 0.277270 0.430675 0.537443 0.047 Uiso 0.255(5) 1 calc R U P A 2
C1T C 0.5306(6) 0.6565(5) 0.8763(8) 0.050(3) Uani 0.5 1 d D U P B -1
H1T1 H 0.510520 0.681776 0.885027 0.075 Uiso 0.5 1 calc R U P B -1
H1T2 H 0.576679 0.660415 0.914832 0.075 Uiso 0.5 1 calc R U P B -1
H1T3 H 0.519173 0.625497 0.884936 0.075 Uiso 0.5 1 calc R U P B -1
C2T C 0.5091(4) 0.6592(2) 0.7940(5) 0.0371(14) Uani 0.5 1 d D U P B -1
C3T C 0.4450(5) 0.6589(7) 0.7322(7) 0.042(2) Uani 0.5 1 d D U P B -1
H3T H 0.417394 0.657595 0.745429 0.050 Uiso 0.5 1 calc R U P B -1
C4T C 0.4193(4) 0.6606(3) 0.6511(6) 0.054(2) Uani 0.5 1 d D U P B -1
H4T H 0.374644 0.660568 0.610020 0.065 Uiso 0.5 1 calc R U P B -1
C5T C 0.4577(5) 0.6622(6) 0.6291(9) 0.054(3) Uani 0.5 1 d D U P B -1
H5T H 0.440463 0.663106 0.573577 0.065 Uiso 0.5 1 calc R U P B -1
C6T C 0.5243(4) 0.6623(3) 0.6936(5) 0.0414(16) Uani 0.5 1 d D U P B -1
H6T H 0.552125 0.662429 0.680684 0.050 Uiso 0.5 1 calc R U P B -1
C7T C 0.5495(6) 0.6624(7) 0.7749(7) 0.0376(19) Uani 0.5 1 d D U P B -1
H7T H 0.593950 0.664511 0.816909 0.045 Uiso 0.5 1 calc R U P B -1
F2 F 0.500000 0.06278(9) 0.250000 0.0290(7) Uani 1 2 d DS TU P . .
N2 N 0.5102(5) 0.0956(3) 0.3819(5) 0.0201(15) Uani 0.5 1 d D U P C -1
B3 B 0.5112(4) 0.1109(2) 0.2655(4) 0.0214(13) Uani 0.5 1 d D U P C -1
C21 C 0.5270(4) 0.1248(2) 0.3476(4) 0.0238(12) Uani 0.5 1 d D U P C -1
C22 C 0.5627(3) 0.1675(2) 0.4042(4) 0.0304(13) Uani 0.5 1 d D U P C -1
C23 C 0.5737(4) 0.1537(3) 0.4830(4) 0.0302(14) Uani 0.5 1 d D U P C -1
H23A H 0.617955 0.143002 0.524740 0.036 Uiso 0.5 1 calc R U P C -1
H23B H 0.566094 0.181419 0.504681 0.036 Uiso 0.5 1 calc R U P C -1
C24 C 0.5280(4) 0.1135(3) 0.4629(5) 0.0264(16) Uani 0.5 1 d D U P C -1
C25 C 0.6263(4) 0.1748(3) 0.4216(5) 0.0401(18) Uani 0.5 1 d D U P C -1
H25A H 0.648214 0.202207 0.457758 0.060 Uiso 0.5 1 calc R U P C -1
H25B H 0.652453 0.146275 0.447890 0.060 Uiso 0.5 1 calc R U P C -1
H25C H 0.618782 0.180504 0.370299 0.060 Uiso 0.5 1 calc R U P C -1
C26 C 0.5207(4) 0.2122(3) 0.3660(5) 0.0376(18) Uani 0.5 1 d D U P C -1
H26A H 0.543540 0.239462 0.402170 0.056 Uiso 0.5 1 calc R U P C -1
H26B H 0.510305 0.218497 0.313096 0.056 Uiso 0.5 1 calc R U P C -1
H26C H 0.481639 0.206997 0.358554 0.056 Uiso 0.5 1 calc R U P C -1
C27 C 0.5605(4) 0.0746(3) 0.5271(4) 0.0351(17) Uani 0.5 1 d D U P C -1
H27A H 0.598577 0.064077 0.535270 0.053 Uiso 0.5 1 calc R U P C -1
H27B H 0.572372 0.086953 0.578495 0.053 Uiso 0.5 1 calc R U P C -1
H27C H 0.531548 0.047635 0.508944 0.053 Uiso 0.5 1 calc R U P C -1
C28 C 0.4690(4) 0.1298(3) 0.4501(5) 0.0338(17) Uani 0.5 1 d D U P C -1
H28A H 0.448123 0.154873 0.408658 0.051 Uiso 0.5 1 calc R U P C -1
H28B H 0.440027 0.102883 0.431896 0.051 Uiso 0.5 1 calc R U P C -1
H28C H 0.480851 0.142201 0.501446 0.051 Uiso 0.5 1 calc R U P C -1
N2A N 0.4925(5) 0.0996(3) 0.1355(4) 0.0191(16) Uani 0.5 1 d D U P C -1
C21A C 0.5107(3) 0.1348(2) 0.2013(4) 0.0217(12) Uani 0.5 1 d D U P C -1
C22A C 0.5048(3) 0.1849(2) 0.1679(4) 0.0240(12) Uani 0.5 1 d D U P C -1
C23A C 0.5002(3) 0.1755(2) 0.0922(4) 0.0247(13) Uani 0.5 1 d D U P C -1
H23C H 0.473842 0.200326 0.050678 0.030 Uiso 0.5 1 calc R U P C -1
H23D H 0.543007 0.176780 0.107552 0.030 Uiso 0.5 1 calc R U P C -1
C24A C 0.4709(4) 0.1266(3) 0.0570(5) 0.0234(15) Uani 0.5 1 d D U P C -1
C25A C 0.4440(3) 0.2100(3) 0.1424(5) 0.0300(16) Uani 0.5 1 d D U P C -1
H25D H 0.441304 0.241751 0.121371 0.045 Uiso 0.5 1 calc R U P C -1
H25E H 0.406842 0.191301 0.099896 0.045 Uiso 0.5 1 calc R U P C -1
H25F H 0.445266 0.212742 0.189777 0.045 Uiso 0.5 1 calc R U P C -1
C26A C 0.5612(3) 0.2186(3) 0.2243(4) 0.0310(16) Uani 0.5 1 d D U P C -1
H26D H 0.552481 0.249315 0.197139 0.047 Uiso 0.5 1 calc R U P C -1
H26E H 0.567516 0.223227 0.275059 0.047 Uiso 0.5 1 calc R U P C -1
H26F H 0.599505 0.204713 0.236631 0.047 Uiso 0.5 1 calc R U P C -1
C27A C 0.3987(3) 0.1272(3) -0.0008(4) 0.0314(16) Uani 0.5 1 d D U P C -1
H27D H 0.383685 0.141584 0.026611 0.047 Uiso 0.5 1 calc R U P C -1
H27E H 0.383261 0.145731 -0.049467 0.047 Uiso 0.5 1 calc R U P C -1
H27F H 0.382732 0.094514 -0.016815 0.047 Uiso 0.5 1 calc R U P C -1
C28A C 0.4945(4) 0.1043(3) 0.0150(5) 0.0337(17) Uani 0.5 1 d D U P C -1
H28D H 0.540862 0.104000 0.052371 0.051 Uiso 0.5 1 calc R U P C -1
H28E H 0.478631 0.071626 -0.000981 0.051 Uiso 0.5 1 calc R U P C -1
H28F H 0.479160 0.122843 -0.033633 0.051 Uiso 0.5 1 calc R U P C -1
C29 C 0.46831(16) 0.05474(12) 0.3436(2) 0.0239(7) Uani 1 1 d D U . . .
C30 C 0.49886(17) 0.01021(12) 0.3695(2) 0.0278(7) Uani 1 1 d D U . . .
C31 C 0.46023(19) -0.02983(14) 0.3436(3) 0.0402(9) Uani 1 1 d D U . . .
H31 H 0.479195 -0.060441 0.360099 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3952(2) -0.02610(15) 0.2946(3) 0.0506(11) Uani 1 1 d D U . . .
H32 H 0.369839 -0.053846 0.278307 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3672(2) 0.01808(14) 0.2695(3) 0.0490(11) Uani 1 1 d D U . . .
H33 H 0.322348 0.020323 0.235292 0.059 Uiso 1 1 calc R U . . .
C34 C 0.40274(17) 0.05956(13) 0.2927(2) 0.0324(8) Uani 1 1 d D U . . .
C35 C 0.3671(2) 0.10651(15) 0.2560(3) 0.0460(10) Uani 1 1 d D U . . .
H35 H 0.399331 0.132221 0.287351 0.055 Uiso 0.528(16) 1 calc R U P D 1
H35A H 0.396940 0.133072 0.270278 0.055 Uiso 0.472(16) 1 calc R U P D 2
C36 C 0.3449(6) 0.1087(4) 0.1649(5) 0.048(3) Uani 0.528(16) 1 d D U P D 1
H36A H 0.380755 0.100844 0.166357 0.072 Uiso 0.528(16) 1 calc R U P D 1
H36B H 0.310626 0.085782 0.130294 0.072 Uiso 0.528(16) 1 calc R U P D 1
H36C H 0.329762 0.140796 0.142848 0.072 Uiso 0.528(16) 1 calc R U P D 1
C37 C 0.3152(5) 0.1180(5) 0.2588(9) 0.0499(18) Uani 0.528(16) 1 d D U P D 1
H37A H 0.297085 0.148968 0.233101 0.075 Uiso 0.528(16) 1 calc R U P D 1
H37B H 0.282360 0.093496 0.229468 0.075 Uiso 0.528(16) 1 calc R U P D 1
H37C H 0.331941 0.119111 0.315632 0.075 Uiso 0.528(16) 1 calc R U P D 1
C38 C 0.56968(17) 0.00202(13) 0.4189(2) 0.0313(8) Uani 1 1 d D U . . .
H38 H 0.590849 0.033818 0.434938 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5977(2) -0.0262(2) 0.4974(3) 0.0615(14) Uani 1 1 d D U . . .
H39A H 0.580913 -0.058726 0.483352 0.092 Uiso 1 1 calc R U . . .
H39B H 0.586013 -0.010774 0.528029 0.092 Uiso 1 1 calc R U . . .
H39C H 0.643893 -0.027188 0.530920 0.092 Uiso 1 1 calc R U . . .
C40 C 0.5847(2) -0.02350(16) 0.3683(3) 0.0479(11) Uani 1 1 d D U . . .
H40A H 0.565732 -0.055285 0.353357 0.072 Uiso 1 1 calc R U . . .
H40B H 0.630723 -0.026310 0.400493 0.072 Uiso 1 1 calc R U . . .
H40C H 0.567346 -0.005166 0.318742 0.072 Uiso 1 1 calc R U . . .
C36A C 0.3161(6) 0.1030(4) 0.1654(5) 0.044(3) Uani 0.472(16) 1 d D U P D 2
H36D H 0.294335 0.133693 0.144176 0.066 Uiso 0.472(16) 1 calc R U P D 2
H36E H 0.335045 0.094659 0.139781 0.066 Uiso 0.472(16) 1 calc R U P D 2
H36F H 0.285544 0.078465 0.153095 0.066 Uiso 0.472(16) 1 calc R U P D 2
C37A C 0.3305(6) 0.1161(6) 0.2923(9) 0.0499(18) Uani 0.472(16) 1 d D U P D 2
H37D H 0.361334 0.118792 0.351793 0.075 Uiso 0.472(16) 1 calc R U P D 2
H37E H 0.306289 0.145778 0.269595 0.075 Uiso 0.472(16) 1 calc R U P D 2
H37F H 0.301526 0.089700 0.277702 0.075 Uiso 0.472(16) 1 calc R U P D 2


_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
B1 C1S 1.654(5) . ?
B1 C19S 1.654(5) . ?
B1 C13S 1.655(5) . ?
B1 C7S 1.664(5) . ?
C1S C6S 1.389(5) . ?
C1S C2S 1.389(5) . ?
C2S F7 1.351(4) . ?
C2S C3S 1.381(5) . ?
F3 C6S 1.355(4) . ?
C3S F6 1.345(4) . ?
C3S C4S 1.383(6) . ?
F4 C5S 1.350(4) . ?
C4S F5 1.350(4) . ?
C4S C5S 1.369(6) . ?
C5S C6S 1.375(5) . ?
C7S C12S 1.389(5) . ?
C7S C8S 1.397(5) . ?
F8 C8S 1.367(4) . ?
C8S C9S 1.365(5) . ?
F9 C9S 1.346(4) . ?
C9S C10S 1.391(5) . ?
F10 C10S 1.343(4) . ?
C10S C11S 1.370(5) . ?
F11 C11S 1.353(4) . ?
C11S C12S 1.379(5) . ?
F12 C12S 1.356(4) . ?
F13 C14S 1.356(5) . ?
C13S C14S 1.380(5) . ?
C13S C18S 1.400(5) . ?
F14 C15S 1.354(5) . ?
C14S C15S 1.386(6) . ?
F15 C16S 1.347(4) . ?
C15S C16S 1.363(6) . ?
F16 C17S 1.349(5) . ?
C16S C17S 1.375(6) . ?
F17 C18S 1.357(4) . ?
C17S C18S 1.380(5) . ?
F18 C24S 1.363(4) . ?
F19 C23S 1.348(4) . ?
C19S C24S 1.381(5) . ?
C19S C20S 1.396(5) . ?
F20 C22S 1.343(4) . ?
C20S F22 1.356(4) . ?
C20S C21S 1.373(5) . ?
F21 C21S 1.348(4) . ?
C21S C22S 1.382(5) . ?
C22S C23S 1.375(5) . ?
C23S C24S 1.376(5) . ?
F1 B2 1.369(6) . ?
B2 C1 1.541(4) . ?
B2 C1 1.541(4) 2_656 ?
C1 N1 1.376(4) . ?
C1 C2 1.526(6) . ?
C1 C2A 1.551(12) . ?
N1 C9 1.473(4) . ?
N1 C4 1.550(6) . ?
N1 C4A 1.557(12) . ?
C2 C6 1.533(7) . ?
C2 C3 1.544(6) . ?
C2 C5 1.546(7) . ?
C3 C4 1.525(7) . ?
C4 C8 1.517(7) . ?
C4 C7 1.529(7) . ?
C9 C14 1.398(5) . ?
C9 C10 1.410(5) . ?
C10 C11 1.390(5) . ?
C10 C18 1.522(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.386(5) . ?
C14 C15 1.533(5) . ?
C15 C16 1.534(6) . ?
C15 C17 1.538(6) . ?
C18 C20 1.538(5) . ?
C18 C19 1.540(6) . ?
C2A C5A 1.542(12) . ?
C2A C6A 1.543(12) . ?
C2A C3A 1.551(13) . ?
C3A C4A 1.515(14) . ?
C4A C7A 1.513(12) . ?
C4A C8A 1.525(12) . ?
C1T C2T 1.445(16) . ?
C2T C3T 1.369(11) . ?
C2T C7T 1.387(11) . ?
C3T C4T 1.383(11) . ?
C4T C5T 1.380(12) . ?
C5T C6T 1.425(12) . ?
C6T C7T 1.390(11) . ?
F2 B3 1.382(7) . ?
N2 C21 1.348(8) . ?
N2 C29 1.454(8) . ?
N2 C24 1.538(9) . ?
B3 C21A 1.502(8) . ?
B3 C21 1.550(8) . ?
C21 C22 1.534(8) . ?
C22 C25 1.535(9) . ?
C22 C26 1.539(9) . ?
C22 C23 1.541(8) . ?
C23 C24 1.529(10) . ?
C24 C28 1.515(9) . ?
C24 C27 1.518(9) . ?
N2A C21A 1.511(9) . ?
N2A C29 1.527(8) 2_655 ?
N2A C24A 1.563(9) . ?
C21A C22A 1.538(8) . ?
C22A C26A 1.540(8) . ?
C22A C23A 1.543(8) . ?
C22A C25A 1.549(8) . ?
C23A C24A 1.529(9) . ?
C24A C28A 1.515(8) . ?
C24A C27A 1.525(9) . ?
C29 C34 1.392(5) . ?
C29 C30 1.409(5) . ?
C30 C31 1.395(5) . ?
C30 C38 1.522(5) . ?
C31 C32 1.380(6) . ?
C32 C33 1.377(6) . ?
C33 C34 1.392(5) . ?
C34 C35 1.529(5) . ?
C35 C37 1.478(9) . ?
C35 C36A 1.502(8) . ?
C35 C37A 1.611(10) . ?
C35 C36 1.613(9) . ?
C38 C40 1.538(5) . ?
C38 C39 1.540(5) . ?

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
C1S B1 C19S 102.8(3) . . ?
C1S B1 C13S 113.4(3) . . ?
C19S B1 C13S 113.5(3) . . ?
C1S B1 C7S 113.3(3) . . ?
C19S B1 C7S 113.3(3) . . ?
C13S B1 C7S 101.0(3) . . ?
C6S C1S C2S 113.2(3) . . ?
C6S C1S B1 119.2(3) . . ?
C2S C1S B1 127.4(3) . . ?
F7 C2S C3S 114.9(3) . . ?
F7 C2S C1S 121.1(3) . . ?
C3S C2S C1S 123.9(3) . . ?
F6 C3S C2S 120.7(4) . . ?
F6 C3S C4S 119.7(4) . . ?
C2S C3S C4S 119.6(4) . . ?
F5 C4S C5S 120.8(4) . . ?
F5 C4S C3S 120.2(4) . . ?
C5S C4S C3S 119.0(4) . . ?
F4 C5S C4S 119.9(4) . . ?
F4 C5S C6S 120.9(4) . . ?
C4S C5S C6S 119.2(4) . . ?
F3 C6S C5S 116.3(3) . . ?
F3 C6S C1S 118.7(3) . . ?
C5S C6S C1S 125.0(4) . . ?
C12S C7S C8S 112.2(3) . . ?
C12S C7S B1 127.7(3) . . ?
C8S C7S B1 119.4(3) . . ?
C9S C8S F8 115.6(3) . . ?
C9S C8S C7S 125.7(3) . . ?
F8 C8S C7S 118.6(3) . . ?
F9 C9S C8S 121.3(3) . . ?
F9 C9S C10S 119.7(3) . . ?
C8S C9S C10S 118.9(3) . . ?
F10 C10S C11S 121.1(3) . . ?
F10 C10S C9S 120.4(3) . . ?
C11S C10S C9S 118.4(3) . . ?
F11 C11S C10S 119.5(3) . . ?
F11 C11S C12S 120.3(3) . . ?
C10S C11S C12S 120.2(3) . . ?
F12 C12S C11S 114.6(3) . . ?
F12 C12S C7S 120.9(3) . . ?
C11S C12S C7S 124.5(3) . . ?
C14S C13S C18S 113.0(3) . . ?
C14S C13S B1 127.9(3) . . ?
C18S C13S B1 118.6(3) . . ?
F13 C14S C13S 121.1(3) . . ?
F13 C14S C15S 114.6(3) . . ?
C13S C14S C15S 124.2(4) . . ?
F14 C15S C16S 119.9(4) . . ?
F14 C15S C14S 120.1(4) . . ?
C16S C15S C14S 119.9(4) . . ?
F15 C16S C15S 120.8(4) . . ?
F15 C16S C17S 120.1(4) . . ?
C15S C16S C17S 119.1(4) . . ?
F16 C17S C16S 120.3(4) . . ?
F16 C17S C18S 120.5(4) . . ?
C16S C17S C18S 119.2(4) . . ?
F17 C18S C17S 116.1(3) . . ?
F17 C18S C13S 119.5(3) . . ?
C17S C18S C13S 124.4(4) . . ?
C24S C19S C20S 112.9(3) . . ?
C24S C19S B1 127.0(3) . . ?
C20S C19S B1 119.9(3) . . ?
F22 C20S C21S 116.1(3) . . ?
F22 C20S C19S 118.9(3) . . ?
C21S C20S C19S 124.9(3) . . ?
F21 C21S C20S 121.2(3) . . ?
F21 C21S C22S 120.0(3) . . ?
C20S C21S C22S 118.9(3) . . ?
F20 C22S C23S 120.4(3) . . ?
F20 C22S C21S 120.7(3) . . ?
C23S C22S C21S 118.9(3) . . ?
F19 C23S C22S 119.3(3) . . ?
F19 C23S C24S 121.0(3) . . ?
C22S C23S C24S 119.7(3) . . ?
F18 C24S C23S 114.8(3) . . ?
F18 C24S C19S 120.7(3) . . ?
C23S C24S C19S 124.5(3) . . ?
F1 B2 C1 112.1(2) . . ?
F1 B2 C1 112.1(2) . 2_656 ?
C1 B2 C1 135.8(5) . 2_656 ?
N1 C1 C2 107.3(3) . . ?
N1 C1 B2 118.5(3) . . ?
C2 C1 B2 132.1(3) . . ?
N1 C1 C2A 107.2(6) . . ?
B2 C1 C2A 134.2(6) . . ?
C1 N1 C9 126.5(3) . . ?
C1 N1 C4 114.0(3) . . ?
C9 N1 C4 115.6(3) . . ?
C1 N1 C4A 112.4(5) . . ?
C9 N1 C4A 120.8(5) . . ?
C1 C2 C6 111.6(4) . . ?
C1 C2 C3 103.8(4) . . ?
C6 C2 C3 109.0(4) . . ?
C1 C2 C5 110.7(4) . . ?
C6 C2 C5 111.1(4) . . ?
C3 C2 C5 110.4(5) . . ?
C4 C3 C2 108.3(4) . . ?
C8 C4 C3 111.5(5) . . ?
C8 C4 C7 109.6(4) . . ?
C3 C4 C7 114.3(5) . . ?
C8 C4 N1 110.7(4) . . ?
C3 C4 N1 97.7(4) . . ?
C7 C4 N1 112.7(4) . . ?
C14 C9 C10 121.8(3) . . ?
C14 C9 N1 118.9(3) . . ?
C10 C9 N1 119.3(3) . . ?
C11 C10 C9 117.4(3) . . ?
C11 C10 C18 117.3(3) . . ?
C9 C10 C18 125.1(3) . . ?
C12 C11 C10 122.1(4) . . ?
C11 C12 C13 118.9(3) . . ?
C12 C13 C14 121.9(4) . . ?
C13 C14 C9 117.9(3) . . ?
C13 C14 C15 117.4(3) . . ?
C9 C14 C15 124.5(3) . . ?
C14 C15 C16 109.8(3) . . ?
C14 C15 C17 112.2(3) . . ?
C16 C15 C17 110.2(4) . . ?
C10 C18 C20 112.2(3) . . ?
C10 C18 C19 109.3(4) . . ?
C20 C18 C19 109.4(4) . . ?
C5A C2A C6A 108.8(11) . . ?
C5A C2A C3A 104.1(11) . . ?
C6A C2A C3A 109.9(11) . . ?
C5A C2A C1 118.9(11) . . ?
C6A C2A C1 111.8(10) . . ?
C3A C2A C1 102.6(8) . . ?
C4A C3A C2A 108.0(9) . . ?
C7A C4A C3A 113.0(11) . . ?
C7A C4A C8A 108.6(11) . . ?
C3A C4A C8A 112.2(11) . . ?
C7A C4A N1 108.1(10) . . ?
C3A C4A N1 97.3(8) . . ?
C8A C4A N1 117.3(10) . . ?
C3T C2T C7T 119.1(9) . . ?
C3T C2T C1T 117.2(8) . . ?
C7T C2T C1T 123.7(9) . . ?
C2T C3T C4T 122.0(10) . . ?
C5T C4T C3T 121.0(10) . . ?
C4T C5T C6T 116.8(10) . . ?
C7T C6T C5T 121.7(9) . . ?
C2T C7T C6T 119.3(9) . . ?
C21 N2 C29 126.4(6) . . ?
C21 N2 C24 114.9(6) . . ?
C29 N2 C24 117.8(6) . . ?
F2 B3 C21A 110.4(5) . . ?
F2 B3 C21 112.1(5) . . ?
C21A B3 C21 137.2(6) . . ?
N2 C21 C22 108.7(6) . . ?
N2 C21 B3 119.7(6) . . ?
C22 C21 B3 131.5(6) . . ?
C21 C22 C25 110.9(6) . . ?
C21 C22 C26 109.5(6) . . ?
C25 C22 C26 111.6(6) . . ?
C21 C22 C23 103.9(5) . . ?
C25 C22 C23 110.3(6) . . ?
C26 C22 C23 110.5(6) . . ?
C24 C23 C22 108.3(6) . . ?
C28 C24 C27 109.6(7) . . ?
C28 C24 C23 114.0(6) . . ?
C27 C24 C23 111.6(7) . . ?
C28 C24 N2 109.9(7) . . ?
C27 C24 N2 110.9(6) . . ?
C23 C24 N2 100.5(6) . . ?
C21A N2A C29 120.6(6) . 2_655 ?
C21A N2A C24A 110.1(6) . . ?
C29 N2A C24A 115.9(6) 2_655 . ?
B3 C21A N2A 110.3(6) . . ?
B3 C21A C22A 139.5(6) . . ?
N2A C21A C22A 107.4(5) . . ?
C21A C22A C26A 116.3(6) . . ?
C21A C22A C23A 103.6(5) . . ?
C26A C22A C23A 107.5(5) . . ?
C21A C22A C25A 111.0(5) . . ?
C26A C22A C25A 108.2(6) . . ?
C23A C22A C25A 110.0(6) . . ?
C24A C23A C22A 109.6(5) . . ?
C28A C24A C27A 109.8(7) . . ?
C28A C24A C23A 111.9(6) . . ?
C27A C24A C23A 113.3(6) . . ?
C28A C24A N2A 113.8(6) . . ?
C27A C24A N2A 107.0(6) . . ?
C23A C24A N2A 100.8(6) . . ?
C34 C29 C30 122.8(3) . . ?
C34 C29 N2 121.7(5) . . ?
C30 C29 N2 115.0(5) . . ?
C31 C30 C29 116.8(3) . . ?
C31 C30 C38 117.5(3) . . ?
C29 C30 C38 125.6(3) . . ?
C32 C31 C30 121.7(4) . . ?
C33 C32 C31 119.6(4) . . ?
C32 C33 C34 121.9(4) . . ?
C29 C34 C33 117.2(3) . . ?
C29 C34 C35 124.8(3) . . ?
C33 C34 C35 117.8(3) . . ?
C37 C35 C34 119.0(6) . . ?
C36A C35 C34 111.9(5) . . ?
C36A C35 C37A 105.4(6) . . ?
C34 C35 C37A 106.7(6) . . ?
C37 C35 C36 112.6(6) . . ?
C34 C35 C36 106.3(5) . . ?
C30 C38 C40 111.5(3) . . ?
C30 C38 C39 111.9(3) . . ?
C40 C38 C39 109.8(4) . . ?

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
C19S B1 C1S C6S -65.0(4) . . . . ?
C13S B1 C1S C6S 57.8(4) . . . . ?
C7S B1 C1S C6S 172.3(3) . . . . ?
C19S B1 C1S C2S 108.7(4) . . . . ?
C13S B1 C1S C2S -128.4(4) . . . . ?
C7S B1 C1S C2S -13.9(5) . . . . ?
C6S C1S C2S F7 178.0(3) . . . . ?
B1 C1S C2S F7 3.9(6) . . . . ?
C6S C1S C2S C3S -1.3(5) . . . . ?
B1 C1S C2S C3S -175.4(4) . . . . ?
F7 C2S C3S F6 0.1(5) . . . . ?
C1S C2S C3S F6 179.4(4) . . . . ?
F7 C2S C3S C4S -179.8(4) . . . . ?
C1S C2S C3S C4S -0.5(6) . . . . ?
F6 C3S C4S F5 -0.3(6) . . . . ?
C2S C3S C4S F5 179.6(4) . . . . ?
F6 C3S C4S C5S -178.5(4) . . . . ?
C2S C3S C4S C5S 1.4(6) . . . . ?
F5 C4S C5S F4 1.3(7) . . . . ?
C3S C4S C5S F4 179.4(4) . . . . ?
F5 C4S C5S C6S -178.6(4) . . . . ?
C3S C4S C5S C6S -0.4(7) . . . . ?
F4 C5S C6S F3 -0.6(6) . . . . ?
C4S C5S C6S F3 179.3(4) . . . . ?
F4 C5S C6S C1S 178.6(4) . . . . ?
C4S C5S C6S C1S -1.6(7) . . . . ?
C2S C1S C6S F3 -178.5(3) . . . . ?
B1 C1S C6S F3 -3.9(5) . . . . ?
C2S C1S C6S C5S 2.3(6) . . . . ?
B1 C1S C6S C5S 177.0(4) . . . . ?
C1S B1 C7S C12S 130.8(4) . . . . ?
C19S B1 C7S C12S 14.2(5) . . . . ?
C13S B1 C7S C12S -107.5(4) . . . . ?
C1S B1 C7S C8S -59.3(4) . . . . ?
C19S B1 C7S C8S -175.9(3) . . . . ?
C13S B1 C7S C8S 62.4(4) . . . . ?
C12S C7S C8S C9S -0.1(5) . . . . ?
B1 C7S C8S C9S -171.5(3) . . . . ?
C12S C7S C8S F8 178.8(3) . . . . ?
B1 C7S C8S F8 7.4(5) . . . . ?
F8 C8S C9S F9 1.4(5) . . . . ?
C7S C8S C9S F9 -179.8(3) . . . . ?
F8 C8S C9S C10S -179.4(3) . . . . ?
C7S C8S C9S C10S -0.5(6) . . . . ?
F9 C9S C10S F10 0.3(5) . . . . ?
C8S C9S C10S F10 -179.0(3) . . . . ?
F9 C9S C10S C11S 179.8(3) . . . . ?
C8S C9S C10S C11S 0.5(5) . . . . ?
F10 C10S C11S F11 -0.5(5) . . . . ?
C9S C10S C11S F11 -179.9(3) . . . . ?
F10 C10S C11S C12S 179.5(3) . . . . ?
C9S C10S C11S C12S 0.1(5) . . . . ?
F11 C11S C12S F12 -1.6(5) . . . . ?
C10S C11S C12S F12 178.3(3) . . . . ?
F11 C11S C12S C7S 179.3(3) . . . . ?
C10S C11S C12S C7S -0.7(6) . . . . ?
C8S C7S C12S F12 -178.3(3) . . . . ?
B1 C7S C12S F12 -7.8(5) . . . . ?
C8S C7S C12S C11S 0.7(5) . . . . ?
B1 C7S C12S C11S 171.2(3) . . . . ?
C1S B1 C13S C14S 12.8(5) . . . . ?
C19S B1 C13S C14S 129.6(4) . . . . ?
C7S B1 C13S C14S -108.8(4) . . . . ?
C1S B1 C13S C18S -175.7(3) . . . . ?
C19S B1 C13S C18S -58.9(4) . . . . ?
C7S B1 C13S C18S 62.7(4) . . . . ?
C18S C13S C14S F13 -179.5(3) . . . . ?
B1 C13S C14S F13 -7.6(6) . . . . ?
C18S C13S C14S C15S 0.0(5) . . . . ?
B1 C13S C14S C15S 171.9(4) . . . . ?
F13 C14S C15S F14 0.4(5) . . . . ?
C13S C14S C15S F14 -179.1(3) . . . . ?
F13 C14S C15S C16S -179.8(3) . . . . ?
C13S C14S C15S C16S 0.7(6) . . . . ?
F14 C15S C16S F15 -1.1(6) . . . . ?
C14S C15S C16S F15 179.1(4) . . . . ?
F14 C15S C16S C17S 179.2(3) . . . . ?
C14S C15S C16S C17S -0.6(6) . . . . ?
F15 C16S C17S F16 0.3(6) . . . . ?
C15S C16S C17S F16 180.0(4) . . . . ?
F15 C16S C17S C18S -179.9(3) . . . . ?
C15S C16S C17S C18S -0.2(6) . . . . ?
F16 C17S C18S F17 0.7(5) . . . . ?
C16S C17S C18S F17 -179.2(3) . . . . ?
F16 C17S C18S C13S -179.2(3) . . . . ?
C16S C17S C18S C13S 0.9(6) . . . . ?
C14S C13S C18S F17 179.3(3) . . . . ?
B1 C13S C18S F17 6.6(5) . . . . ?
C14S C13S C18S C17S -0.8(5) . . . . ?
B1 C13S C18S C17S -173.5(3) . . . . ?
C1S B1 C19S C24S 109.2(4) . . . . ?
C13S B1 C19S C24S -13.7(5) . . . . ?
C7S B1 C19S C24S -128.2(4) . . . . ?
C1S B1 C19S C20S -65.9(4) . . . . ?
C13S B1 C19S C20S 171.2(3) . . . . ?
C7S B1 C19S C20S 56.7(4) . . . . ?
C24S C19S C20S F22 -177.5(3) . . . . ?
B1 C19S C20S F22 -1.8(5) . . . . ?
C24S C19S C20S C21S 2.6(5) . . . . ?
B1 C19S C20S C21S 178.3(3) . . . . ?
F22 C20S C21S F21 0.5(5) . . . . ?
C19S C20S C21S F21 -179.6(3) . . . . ?
F22 C20S C21S C22S -180.0(3) . . . . ?
C19S C20S C21S C22S 0.0(5) . . . . ?
F21 C21S C22S F20 -1.7(5) . . . . ?
C20S C21S C22S F20 178.7(3) . . . . ?
F21 C21S C22S C23S 177.5(3) . . . . ?
C20S C21S C22S C23S -2.1(5) . . . . ?
F20 C22S C23S F19 1.0(6) . . . . ?
C21S C22S C23S F19 -178.3(3) . . . . ?
F20 C22S C23S C24S -179.3(3) . . . . ?
C21S C22S C23S C24S 1.5(6) . . . . ?
F19 C23S C24S F18 1.7(5) . . . . ?
C22S C23S C24S F18 -178.0(3) . . . . ?
F19 C23S C24S C19S -178.9(3) . . . . ?
C22S C23S C24S C19S 1.4(6) . . . . ?
C20S C19S C24S F18 176.1(3) . . . . ?
B1 C19S C24S F18 0.7(5) . . . . ?
C20S C19S C24S C23S -3.2(5) . . . . ?
B1 C19S C24S C23S -178.6(3) . . . . ?
F1 B2 C1 N1 -9.3(3) . . . . ?
C1 B2 C1 N1 170.7(3) 2_656 . . . ?
F1 B2 C1 C2 151.8(4) . . . . ?
C1 B2 C1 C2 -28.2(4) 2_656 . . . ?
F1 B2 C1 C2A 174.6(8) . . . . ?
C1 B2 C1 C2A -5.4(8) 2_656 . . . ?
C2 C1 N1 C9 171.0(4) . . . . ?
B2 C1 N1 C9 -23.6(5) . . . . ?
C2A C1 N1 C9 153.5(6) . . . . ?
C2 C1 N1 C4 14.2(5) . . . . ?
B2 C1 N1 C4 179.6(3) . . . . ?
B2 C1 N1 C4A 163.1(6) . . . . ?
C2A C1 N1 C4A -19.8(9) . . . . ?
N1 C1 C2 C6 122.6(4) . . . . ?
B2 C1 C2 C6 -40.1(6) . . . . ?
N1 C1 C2 C3 5.3(5) . . . . ?
B2 C1 C2 C3 -157.3(4) . . . . ?
N1 C1 C2 C5 -113.2(5) . . . . ?
B2 C1 C2 C5 84.2(6) . . . . ?
C1 C2 C3 C4 -22.8(5) . . . . ?
C6 C2 C3 C4 -141.8(5) . . . . ?
C5 C2 C3 C4 95.9(5) . . . . ?
C2 C3 C4 C8 144.5(5) . . . . ?
C2 C3 C4 C7 -90.5(5) . . . . ?
C2 C3 C4 N1 28.6(5) . . . . ?
C1 N1 C4 C8 -143.5(4) . . . . ?
C9 N1 C4 C8 57.0(5) . . . . ?
C1 N1 C4 C3 -27.0(5) . . . . ?
C9 N1 C4 C3 173.5(4) . . . . ?
C1 N1 C4 C7 93.4(5) . . . . ?
C9 N1 C4 C7 -66.1(5) . . . . ?
C1 N1 C9 C14 110.9(4) . . . . ?
C4 N1 C9 C14 -92.6(4) . . . . ?
C4A N1 C9 C14 -76.3(7) . . . . ?
C1 N1 C9 C10 -70.9(5) . . . . ?
C4 N1 C9 C10 85.5(4) . . . . ?
C4A N1 C9 C10 101.9(7) . . . . ?
C14 C9 C10 C11 3.3(5) . . . . ?
N1 C9 C10 C11 -174.8(3) . . . . ?
C14 C9 C10 C18 -171.1(4) . . . . ?
N1 C9 C10 C18 10.7(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C18 C10 C11 C12 174.3(4) . . . . ?
C10 C11 C12 C13 -1.9(6) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C12 C13 C14 C9 0.8(6) . . . . ?
C12 C13 C14 C15 -173.9(3) . . . . ?
C10 C9 C14 C13 -3.4(5) . . . . ?
N1 C9 C14 C13 174.7(3) . . . . ?
C10 C9 C14 C15 170.8(3) . . . . ?
N1 C9 C14 C15 -11.0(5) . . . . ?
C13 C14 C15 C16 64.5(5) . . . . ?
C9 C14 C15 C16 -109.8(5) . . . . ?
C13 C14 C15 C17 -58.4(5) . . . . ?
C9 C14 C15 C17 127.3(4) . . . . ?
C11 C10 C18 C20 52.5(5) . . . . ?
C9 C10 C18 C20 -133.0(4) . . . . ?
C11 C10 C18 C19 -69.0(4) . . . . ?
C9 C10 C18 C19 105.5(4) . . . . ?
N1 C1 C2A C5A -116.8(12) . . . . ?
B2 C1 C2A C5A 59.6(15) . . . . ?
N1 C1 C2A C6A 115.1(10) . . . . ?
B2 C1 C2A C6A -68.5(12) . . . . ?
N1 C1 C2A C3A -2.7(10) . . . . ?
B2 C1 C2A C3A 173.7(6) . . . . ?
C5A C2A C3A C4A 148.9(12) . . . . ?
C6A C2A C3A C4A -94.8(13) . . . . ?
C1 C2A C3A C4A 24.3(12) . . . . ?
C2A C3A C4A C7A -146.7(11) . . . . ?
C2A C3A C4A C8A 90.1(13) . . . . ?
C2A C3A C4A N1 -33.4(12) . . . . ?
C1 N1 C4A C7A 150.7(9) . . . . ?
C9 N1 C4A C7A -23.0(12) . . . . ?
C1 N1 C4A C3A 33.5(10) . . . . ?
C9 N1 C4A C3A -140.2(7) . . . . ?
C1 N1 C4A C8A -86.2(11) . . . . ?
C9 N1 C4A C8A 100.1(10) . . . . ?
C7T C2T C3T C4T 1.5(14) . . . . ?
C1T C2T C3T C4T -178.8(13) . . . . ?
C2T C3T C4T C5T 1(2) . . . . ?
C3T C4T C5T C6T 0(2) . . . . ?
C4T C5T C6T C7T -2(2) . . . . ?
C3T C2T C7T C6T -3.7(13) . . . . ?
C1T C2T C7T C6T 176.7(11) . . . . ?
C5T C6T C7T C2T 4(2) . . . . ?
C29 N2 C21 C22 170.8(8) . . . . ?
C24 N2 C21 C22 2.5(11) . . . . ?
C29 N2 C21 B3 -11.2(15) . . . . ?
C24 N2 C21 B3 -179.6(7) . . . . ?
F2 B3 C21 N2 -20.1(12) . . . . ?
C21A B3 C21 N2 167.2(10) . . . . ?
F2 B3 C21 C22 157.3(7) . . . . ?
C21A B3 C21 C22 -15.4(16) . . . . ?
N2 C21 C22 C25 128.0(8) . . . . ?
B3 C21 C22 C25 -49.6(11) . . . . ?
N2 C21 C22 C26 -108.4(8) . . . . ?
B3 C21 C22 C26 74.0(10) . . . . ?
N2 C21 C22 C23 9.6(9) . . . . ?
B3 C21 C22 C23 -168.0(8) . . . . ?
C21 C22 C23 C24 -18.1(8) . . . . ?
C25 C22 C23 C24 -136.9(7) . . . . ?
C26 C22 C23 C24 99.3(7) . . . . ?
C22 C23 C24 C28 -98.8(8) . . . . ?
C22 C23 C24 C27 136.3(7) . . . . ?
C22 C23 C24 N2 18.6(8) . . . . ?
C21 N2 C24 C28 107.1(10) . . . . ?
C29 N2 C24 C28 -62.4(10) . . . . ?
C21 N2 C24 C27 -131.6(9) . . . . ?
C29 N2 C24 C27 59.0(10) . . . . ?
C21 N2 C24 C23 -13.4(10) . . . . ?
C29 N2 C24 C23 177.2(8) . . . . ?
F2 B3 C21A N2A 4.9(9) . . . . ?
C21 B3 C21A N2A 177.7(10) . . . . ?
F2 B3 C21A C22A 162.6(8) . . . . ?
C21 B3 C21A C22A -24.5(17) . . . . ?
C29 N2A C21A B3 -59.0(10) 2_655 . . . ?
C24A N2A C21A B3 161.9(7) . . . . ?
C29 N2A C21A C22A 135.9(7) 2_655 . . . ?
C24A N2A C21A C22A -3.2(9) . . . . ?
B3 C21A C22A C26A 69.7(11) . . . . ?
N2A C21A C22A C26A -132.1(7) . . . . ?
B3 C21A C22A C23A -172.7(9) . . . . ?
N2A C21A C22A C23A -14.5(8) . . . . ?
B3 C21A C22A C25A -54.7(12) . . . . ?
N2A C21A C22A C25A 103.5(7) . . . . ?
C21A C22A C23A C24A 28.0(7) . . . . ?
C26A C22A C23A C24A 151.7(6) . . . . ?
C25A C22A C23A C24A -90.7(7) . . . . ?
C22A C23A C24A C28A -150.4(6) . . . . ?
C22A C23A C24A C27A 84.8(7) . . . . ?
C22A C23A C24A N2A -29.1(7) . . . . ?
C21A N2A C24A C28A 139.4(8) . . . . ?
C29 N2A C24A C28A -1.8(10) 2_655 . . . ?
C21A N2A C24A C27A -99.2(8) . . . . ?
C29 N2A C24A C27A 119.6(8) 2_655 . . . ?
C21A N2A C24A C23A 19.4(8) . . . . ?
C29 N2A C24A C23A -121.8(7) 2_655 . . . ?
C21 N2 C29 C34 -82.8(12) . . . . ?
C24 N2 C29 C34 85.2(8) . . . . ?
C21 N2 C29 C30 104.5(10) . . . . ?
C24 N2 C29 C30 -87.4(9) . . . . ?
C34 C29 C30 C31 -1.8(5) . . . . ?
N2 C29 C30 C31 170.8(5) . . . . ?
C34 C29 C30 C38 174.5(3) . . . . ?
N2 C29 C30 C38 -13.0(6) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C38 C30 C31 C32 -176.2(4) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C30 C29 C34 C33 2.0(6) . . . . ?
N2 C29 C34 C33 -170.1(5) . . . . ?
C30 C29 C34 C35 -173.5(4) . . . . ?
N2 C29 C34 C35 14.4(7) . . . . ?
C32 C33 C34 C29 -0.7(7) . . . . ?
C32 C33 C34 C35 175.1(5) . . . . ?
C29 C34 C35 C37 -134.2(7) . . . . ?
C33 C34 C35 C37 50.3(8) . . . . ?
C29 C34 C35 C36A 128.3(7) . . . . ?
C33 C34 C35 C36A -47.2(8) . . . . ?
C29 C34 C35 C37A -116.9(7) . . . . ?
C33 C34 C35 C37A 67.6(7) . . . . ?
C29 C34 C35 C36 97.5(6) . . . . ?
C33 C34 C35 C36 -78.0(7) . . . . ?
C31 C30 C38 C40 64.5(5) . . . . ?
C29 C30 C38 C40 -111.8(4) . . . . ?
C31 C30 C38 C39 -58.9(5) . . . . ?
C29 C30 C38 C39 124.8(4) . . . . ?

_refine_diff_density_max         1.364
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.061


# start Validation Reply Form
_vrf_PLAT094_noli                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.16 Report
RESPONSE: During synthesis of this compound lithium in the form of LiB(C6F5)4
was present. The positive residual density can be refined with a lithium atom
to an occupancy of 0.238(12) indicating light impurities. 
;
_vrf_PLAT097_noli                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.36 eA-3  
RESPONSE: During synthesis of this compound lithium in the form of LiB(C6F5)4
was present. The positive residual density can be refined with a lithium atom
to an occupancy of 0.238(12) indicating light impurities. 
;
# end Validation Reply Form
