# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_LS-93
_database_code_depnum_ccdc_archive 'CCDC 2125019'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-10-14 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         ?
_chemical_formula_sum            'C102 H134 B3 Cr F12 N14'
_chemical_formula_weight         1868.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   20.8456(2)
_cell_length_b                   34.2952(4)
_cell_length_c                   28.3370(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20258.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    192904
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      29.30

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             7928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_T_max  0.9021
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1250
-8 -1 7 0.1490
-4 -9 -7 0.2820
2 6 5 0.3100
-2 9 -4 0.1130
2 -9 4 0.1270

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142218
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         29.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25831
_reflns_number_gt                16912
_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       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25831
_refine_ls_number_parameters     1307
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.58723(2) 0.25502(2) 0.38441(2) 0.01594(7) Uani 1 1 d . . . . .
N1 N 0.65115(6) 0.20951(4) 0.38417(5) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.69320(7) 0.23217(4) 0.45624(5) 0.0228(3) Uani 1 1 d . . . . .
N3 N 0.58137(6) 0.24484(4) 0.45457(5) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.46994(6) 0.25779(4) 0.44928(5) 0.0217(3) Uani 1 1 d . . . . .
N5 N 0.52434(6) 0.29998(4) 0.39722(5) 0.0189(3) Uani 1 1 d . . . . .
N6 N 0.51521(6) 0.21661(4) 0.36693(5) 0.0179(3) Uani 1 1 d . . . . .
N7 N 0.47779(6) 0.26283(4) 0.31208(5) 0.0200(3) Uani 1 1 d . . . . .
N8 N 0.59171(6) 0.26490(4) 0.31408(5) 0.0176(3) Uani 1 1 d . . . . .
N9 N 0.70532(6) 0.26686(4) 0.31905(5) 0.0199(3) Uani 1 1 d . . . . .
N10 N 0.66137(6) 0.29391(4) 0.38856(5) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.65245(8) 0.18224(5) 0.34922(6) 0.0199(3) Uani 1 1 d . . . . .
H1 H 0.616814 0.180796 0.328395 0.024 Uiso 1 1 calc R U . . .
C2 C 0.70251(8) 0.15667(5) 0.34239(6) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.69833(8) 0.12170(5) 0.31082(7) 0.0232(4) Uani 1 1 d . . . . .
C4 C 0.69641(8) 0.12468(5) 0.26162(7) 0.0250(4) Uani 1 1 d . . . . .
C5 C 0.69473(9) 0.16387(5) 0.23627(7) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.692552 0.184731 0.260871 0.033 Uiso 1 1 calc R U . . .
C6 C 0.75648(10) 0.17011(6) 0.20799(8) 0.0357(5) Uani 1 1 d . . . . .
H6A H 0.793421 0.169289 0.229353 0.054 Uiso 1 1 calc R U . . .
H6B H 0.754858 0.195541 0.192268 0.054 Uiso 1 1 calc R U . . .
H6C H 0.760665 0.149485 0.184249 0.054 Uiso 1 1 calc R U . . .
C7 C 0.63550(11) 0.16790(7) 0.20502(9) 0.0446(6) Uani 1 1 d . . . . .
H7A H 0.596798 0.166178 0.224540 0.067 Uiso 1 1 calc R U . . .
H7B H 0.635176 0.146923 0.181536 0.067 Uiso 1 1 calc R U . . .
H7C H 0.636493 0.193180 0.188919 0.067 Uiso 1 1 calc R U . . .
C8 C 0.69753(9) 0.09041(6) 0.23504(7) 0.0294(4) Uani 1 1 d . . . . .
H8 H 0.696159 0.092217 0.201600 0.035 Uiso 1 1 calc R U . . .
C9 C 0.70057(10) 0.05384(6) 0.25574(7) 0.0311(4) Uani 1 1 d . . . . .
C10 C 0.70538(12) 0.01733(6) 0.22571(8) 0.0400(5) Uani 1 1 d . . . . .
H10 H 0.705606 0.025758 0.191927 0.048 Uiso 1 1 calc R U . . .
C11 C 0.64826(14) -0.00965(8) 0.23238(10) 0.0583(7) Uani 1 1 d . . . . .
H11A H 0.645853 -0.017830 0.265469 0.088 Uiso 1 1 calc R U . . .
H11B H 0.653313 -0.032652 0.212201 0.088 Uiso 1 1 calc R U . . .
H11C H 0.608773 0.004133 0.223770 0.088 Uiso 1 1 calc R U . . .
C12 C 0.76801(14) -0.00416(8) 0.23485(11) 0.0584(7) Uani 1 1 d . . . . .
H12A H 0.768737 -0.013556 0.267501 0.088 Uiso 1 1 calc R U . . .
H12B H 0.804157 0.013610 0.229692 0.088 Uiso 1 1 calc R U . . .
H12C H 0.771473 -0.026363 0.213232 0.088 Uiso 1 1 calc R U . . .
C13 C 0.69985(9) 0.05160(6) 0.30475(7) 0.0308(4) Uani 1 1 d . . . . .
H13 H 0.700507 0.026636 0.319284 0.037 Uiso 1 1 calc R U . . .
C14 C 0.69821(9) 0.08459(5) 0.33321(7) 0.0262(4) Uani 1 1 d . . . . .
C15 C 0.63271(11) 0.05719(7) 0.40004(8) 0.0416(5) Uani 1 1 d . . . . .
H15A H 0.630773 0.054278 0.434410 0.062 Uiso 1 1 calc R U . . .
H15B H 0.633533 0.031359 0.385259 0.062 Uiso 1 1 calc R U . . .
H15C H 0.594913 0.071565 0.389069 0.062 Uiso 1 1 calc R U . . .
C16 C 0.69360(10) 0.07967(6) 0.38653(7) 0.0298(4) Uani 1 1 d . . . . .
H16 H 0.690475 0.106279 0.400787 0.036 Uiso 1 1 calc R U . . .
C17 C 0.75333(11) 0.06012(7) 0.40661(9) 0.0441(5) Uani 1 1 d . . . . .
H17A H 0.747001 0.054942 0.440297 0.066 Uiso 1 1 calc R U . . .
H17B H 0.790391 0.077359 0.402421 0.066 Uiso 1 1 calc R U . . .
H17C H 0.761000 0.035488 0.390007 0.066 Uiso 1 1 calc R U . . .
C18 C 0.75747(8) 0.16310(5) 0.36998(7) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.795670 0.149022 0.363330 0.030 Uiso 1 1 calc R U . . .
C19 C 0.75669(8) 0.18929(5) 0.40621(7) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.793879 0.193306 0.424968 0.032 Uiso 1 1 calc R U . . .
C20 C 0.70019(8) 0.21024(5) 0.41539(6) 0.0208(3) Uani 1 1 d . . . . .
C21 C 0.75160(9) 0.23687(6) 0.48537(7) 0.0305(4) Uani 1 1 d . . . . .
H21A H 0.764138 0.211524 0.498417 0.046 Uiso 1 1 calc R U . . .
H21B H 0.742863 0.255096 0.511209 0.046 Uiso 1 1 calc R U . . .
H21C H 0.786487 0.247088 0.465760 0.046 Uiso 1 1 calc R U . . .
C22 C 0.63388(8) 0.23415(5) 0.48011(6) 0.0220(3) Uani 1 1 d . . . . .
C23 C 0.62952(9) 0.22554(6) 0.52766(7) 0.0291(4) Uani 1 1 d . . . . .
H23 H 0.666738 0.218853 0.545233 0.035 Uiso 1 1 calc R U . . .
C24 C 0.57027(10) 0.22682(6) 0.54909(7) 0.0326(4) Uani 1 1 d . . . . .
H24 H 0.566469 0.220392 0.581576 0.039 Uiso 1 1 calc R U . . .
C25 C 0.51608(9) 0.23739(6) 0.52373(7) 0.0288(4) Uani 1 1 d . . . . .
H25 H 0.475127 0.238237 0.538405 0.035 Uiso 1 1 calc R U . . .
C26 C 0.52325(8) 0.24668(5) 0.47649(6) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.40660(8) 0.24364(6) 0.46493(7) 0.0280(4) Uani 1 1 d . . . . .
H27A H 0.391195 0.259877 0.491030 0.042 Uiso 1 1 calc R U . . .
H27B H 0.410329 0.216538 0.475534 0.042 Uiso 1 1 calc R U . . .
H27C H 0.376201 0.245107 0.438606 0.042 Uiso 1 1 calc R U . . .
C28 C 0.47070(8) 0.29201(5) 0.42240(6) 0.0202(3) Uani 1 1 d . . . . .
C29 C 0.41815(8) 0.31739(5) 0.42120(7) 0.0269(4) Uani 1 1 d . . . . .
H29 H 0.378226 0.309906 0.434594 0.032 Uiso 1 1 calc R U . . .
C30 C 0.42518(8) 0.35322(6) 0.40040(7) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.389787 0.370656 0.399542 0.034 Uiso 1 1 calc R U . . .
C31 C 0.48365(8) 0.36452(5) 0.38043(7) 0.0231(3) Uani 1 1 d . . . . .
C32 C 0.53049(8) 0.33602(5) 0.37756(6) 0.0205(3) Uani 1 1 d . . . . .
H32 H 0.568927 0.341899 0.361019 0.025 Uiso 1 1 calc R U . . .
C33 C 0.49647(8) 0.40629(5) 0.36743(7) 0.0243(4) Uani 1 1 d . . . . .
C34 C 0.50167(9) 0.43371(6) 0.40442(7) 0.0272(4) Uani 1 1 d . . . . .
C35 C 0.49815(10) 0.42219(6) 0.45638(7) 0.0305(4) Uani 1 1 d . . . . .
H35 H 0.492434 0.393266 0.458011 0.037 Uiso 1 1 calc R U . . .
C36 C 0.44090(12) 0.44110(8) 0.48107(9) 0.0473(6) Uani 1 1 d . . . . .
H36A H 0.438413 0.431701 0.513677 0.071 Uiso 1 1 calc R U . . .
H36B H 0.401351 0.434244 0.464315 0.071 Uiso 1 1 calc R U . . .
H36C H 0.446216 0.469494 0.481053 0.071 Uiso 1 1 calc R U . . .
C37 C 0.55972(11) 0.43247(8) 0.48270(8) 0.0445(5) Uani 1 1 d . . . . .
H37A H 0.555575 0.424857 0.515895 0.067 Uiso 1 1 calc R U . . .
H37B H 0.567223 0.460633 0.480664 0.067 Uiso 1 1 calc R U . . .
H37C H 0.595905 0.418541 0.468453 0.067 Uiso 1 1 calc R U . . .
C38 C 0.51107(10) 0.47289(6) 0.39303(7) 0.0307(4) Uani 1 1 d . . . . .
H38 H 0.513581 0.491492 0.417803 0.037 Uiso 1 1 calc R U . . .
C39 C 0.51687(9) 0.48556(6) 0.34681(8) 0.0309(4) Uani 1 1 d . . . . .
C40 C 0.52853(10) 0.52863(6) 0.33567(8) 0.0359(5) Uani 1 1 d . . . . .
H40 H 0.527105 0.531560 0.300573 0.043 Uiso 1 1 calc R U . . .
C41 C 0.59467(12) 0.54151(7) 0.35182(10) 0.0520(6) Uani 1 1 d . . . . .
H41A H 0.597716 0.539032 0.386201 0.078 Uiso 1 1 calc R U . . .
H41B H 0.601655 0.568754 0.342760 0.078 Uiso 1 1 calc R U . . .
H41C H 0.627327 0.525042 0.336923 0.078 Uiso 1 1 calc R U . . .
C42 C 0.47631(14) 0.55501(7) 0.35621(10) 0.0522(6) Uani 1 1 d . . . . .
H42A H 0.476449 0.552893 0.390700 0.078 Uiso 1 1 calc R U . . .
H42B H 0.434374 0.546945 0.344014 0.078 Uiso 1 1 calc R U . . .
H42C H 0.484684 0.582101 0.347075 0.078 Uiso 1 1 calc R U . . .
C43 C 0.51312(9) 0.45799(6) 0.31107(7) 0.0310(4) Uani 1 1 d . . . . .
H43 H 0.517883 0.466289 0.279280 0.037 Uiso 1 1 calc R U . . .
C44 C 0.50261(9) 0.41851(6) 0.32018(7) 0.0273(4) Uani 1 1 d . . . . .
C45 C 0.49375(10) 0.38992(6) 0.27953(7) 0.0306(4) Uani 1 1 d . . . . .
H45 H 0.508387 0.363750 0.290778 0.037 Uiso 1 1 calc R U . . .
C46 C 0.42283(11) 0.38644(7) 0.26701(9) 0.0411(5) Uani 1 1 d . . . . .
H46A H 0.398881 0.377245 0.294609 0.062 Uiso 1 1 calc R U . . .
H46B H 0.417610 0.367846 0.241035 0.062 Uiso 1 1 calc R U . . .
H46C H 0.406432 0.412003 0.257340 0.062 Uiso 1 1 calc R U . . .
C47 C 0.53248(13) 0.39984(7) 0.23534(8) 0.0467(6) Uani 1 1 d . . . . .
H47A H 0.577575 0.403699 0.243920 0.070 Uiso 1 1 calc R U . . .
H47B H 0.515591 0.423789 0.221136 0.070 Uiso 1 1 calc R U . . .
H47C H 0.529098 0.378397 0.212614 0.070 Uiso 1 1 calc R U . . .
C48 C 0.51061(8) 0.18029(5) 0.38636(6) 0.0205(3) Uani 1 1 d . . . . .
H48 H 0.545303 0.171024 0.404980 0.025 Uiso 1 1 calc R U . . .
C49 C 0.45814(8) 0.15642(5) 0.38028(6) 0.0226(3) Uani 1 1 d . . . . .
C50 C 0.46022(8) 0.11400(5) 0.39283(7) 0.0250(4) Uani 1 1 d . . . . .
C51 C 0.46225(9) 0.08673(6) 0.35589(7) 0.0295(4) Uani 1 1 d . . . . .
C52 C 0.46298(10) 0.09827(6) 0.30388(7) 0.0341(4) Uani 1 1 d . . . . .
H52 H 0.462237 0.127394 0.302188 0.041 Uiso 1 1 calc R U . . .
C53 C 0.52474(11) 0.08419(8) 0.27963(8) 0.0466(6) Uani 1 1 d . . . . .
H53A H 0.526235 0.055629 0.280198 0.070 Uiso 1 1 calc R U . . .
H53B H 0.562080 0.094668 0.296378 0.070 Uiso 1 1 calc R U . . .
H53C H 0.525274 0.093282 0.246846 0.070 Uiso 1 1 calc R U . . .
C54 C 0.40346(11) 0.08304(8) 0.27817(9) 0.0470(6) Uani 1 1 d . . . . .
H54A H 0.364800 0.092310 0.294337 0.071 Uiso 1 1 calc R U . . .
H54B H 0.403945 0.054464 0.278143 0.071 Uiso 1 1 calc R U . . .
H54C H 0.403531 0.092587 0.245577 0.071 Uiso 1 1 calc R U . . .
C55 C 0.46568(9) 0.04696(6) 0.36728(8) 0.0319(4) Uani 1 1 d . . . . .
H55 H 0.466258 0.028366 0.342431 0.038 Uiso 1 1 calc R U . . .
C56 C 0.46823(9) 0.03395(6) 0.41314(8) 0.0322(4) Uani 1 1 d . . . . .
C57 C 0.47393(11) -0.00929(6) 0.42603(9) 0.0393(5) Uani 1 1 d . . . . .
H57 H 0.509170 -0.011527 0.449824 0.047 Uiso 1 1 calc R U . . .
C58 C 0.49226(15) -0.03493(7) 0.38466(11) 0.0594(7) Uani 1 1 d . . . . .
H58A H 0.502212 -0.061231 0.396025 0.089 Uiso 1 1 calc R U . . .
H58B H 0.529999 -0.023966 0.368866 0.089 Uiso 1 1 calc R U . . .
H58C H 0.456441 -0.036180 0.362313 0.089 Uiso 1 1 calc R U . . .
C59 C 0.41244(11) -0.02375(7) 0.44992(10) 0.0471(6) Uani 1 1 d . . . . .
H59A H 0.401875 -0.006618 0.476489 0.071 Uiso 1 1 calc R U . . .
H59B H 0.418959 -0.050389 0.461480 0.071 Uiso 1 1 calc R U . . .
H59C H 0.377144 -0.023491 0.427078 0.071 Uiso 1 1 calc R U . . .
C60 C 0.46556(9) 0.06176(6) 0.44933(8) 0.0307(4) Uani 1 1 d . . . . .
H60 H 0.466780 0.053213 0.481208 0.037 Uiso 1 1 calc R U . . .
C61 C 0.46118(8) 0.10155(5) 0.43997(7) 0.0262(4) Uani 1 1 d . . . . .
C62 C 0.45365(9) 0.13047(6) 0.48053(7) 0.0286(4) Uani 1 1 d . . . . .
H62 H 0.468078 0.156421 0.468427 0.034 Uiso 1 1 calc R U . . .
C63 C 0.38436(13) 0.13458(10) 0.49327(12) 0.0746(10) Uani 1 1 d . . . . .
H63A H 0.379061 0.156531 0.515062 0.112 Uiso 1 1 calc R U . . .
H63B H 0.369438 0.110559 0.508453 0.112 Uiso 1 1 calc R U . . .
H63C H 0.359169 0.139336 0.464642 0.112 Uiso 1 1 calc R U . . .
C64 C 0.49389(18) 0.12158(10) 0.52354(12) 0.0864(13) Uani 1 1 d . . . . .
H64A H 0.478387 0.097561 0.538408 0.130 Uiso 1 1 calc R U . . .
H64B H 0.490612 0.143196 0.546035 0.130 Uiso 1 1 calc R U . . .
H64C H 0.538774 0.118216 0.514095 0.130 Uiso 1 1 calc R U . . .
C65 C 0.40510(8) 0.17303(6) 0.35739(7) 0.0273(4) Uani 1 1 d . . . . .
H65 H 0.365784 0.159056 0.356224 0.033 Uiso 1 1 calc R U . . .
C66 C 0.40901(8) 0.20903(5) 0.33672(7) 0.0259(4) Uani 1 1 d . . . . .
H66 H 0.372915 0.220047 0.321189 0.031 Uiso 1 1 calc R U . . .
C67 C 0.46734(7) 0.22933(5) 0.33891(6) 0.0195(3) Uani 1 1 d . . . . .
C68 C 0.42096(8) 0.28179(6) 0.29129(7) 0.0251(4) Uani 1 1 d . . . . .
H68A H 0.387177 0.283872 0.315204 0.038 Uiso 1 1 calc R U . . .
H68B H 0.405365 0.266185 0.264684 0.038 Uiso 1 1 calc R U . . .
H68C H 0.432570 0.307906 0.280157 0.038 Uiso 1 1 calc R U . . .
C69 C 0.53665(8) 0.26859(5) 0.28854(6) 0.0200(3) Uani 1 1 d . . . . .
C70 C 0.53744(8) 0.27764(6) 0.24100(6) 0.0251(4) Uani 1 1 d . . . . .
H70 H 0.498619 0.281427 0.224058 0.030 Uiso 1 1 calc R U . . .
C71 C 0.59637(8) 0.28104(6) 0.21871(7) 0.0277(4) Uani 1 1 d . . . . .
H71 H 0.598002 0.286543 0.185875 0.033 Uiso 1 1 calc R U . . .
C72 C 0.65255(8) 0.27651(5) 0.24367(6) 0.0247(4) Uani 1 1 d . . . . .
H72 H 0.692897 0.278224 0.228217 0.030 Uiso 1 1 calc R U . . .
C73 C 0.64914(8) 0.26942(5) 0.29160(6) 0.0194(3) Uani 1 1 d . . . . .
C74 C 0.76472(8) 0.25661(6) 0.29353(7) 0.0253(4) Uani 1 1 d . . . . .
H74A H 0.795504 0.245025 0.315584 0.038 Uiso 1 1 calc R U . . .
H74B H 0.783307 0.280177 0.279541 0.038 Uiso 1 1 calc R U . . .
H74C H 0.754768 0.237826 0.268514 0.038 Uiso 1 1 calc R U . . .
C75 C 0.71236(7) 0.28926(5) 0.36000(6) 0.0191(3) Uani 1 1 d . . . . .
C76 C 0.77132(8) 0.30672(5) 0.37088(6) 0.0231(4) Uani 1 1 d . . . . .
H76 H 0.808710 0.300576 0.353207 0.028 Uiso 1 1 calc R U . . .
C77 C 0.77410(8) 0.33279(5) 0.40741(7) 0.0248(4) Uani 1 1 d . . . . .
H77 H 0.813951 0.344562 0.415243 0.030 Uiso 1 1 calc R U . . .
C78 C 0.71897(8) 0.34244(5) 0.43355(6) 0.0207(3) Uani 1 1 d . . . . .
C79 C 0.66491(8) 0.32085(5) 0.42359(6) 0.0198(3) Uani 1 1 d . . . . .
H79 H 0.627816 0.325061 0.442384 0.024 Uiso 1 1 calc R U . . .
C80 C 0.72047(8) 0.37552(5) 0.46769(7) 0.0236(4) Uani 1 1 d . . . . .
C81 C 0.73826(9) 0.41268(5) 0.45070(7) 0.0272(4) Uani 1 1 d . . . . .
C82 C 0.74606(10) 0.42159(6) 0.39826(7) 0.0332(4) Uani 1 1 d . . . . .
H82 H 0.742616 0.396334 0.380797 0.040 Uiso 1 1 calc R U . . .
C83 C 0.69121(12) 0.44789(7) 0.38128(9) 0.0446(5) Uani 1 1 d . . . . .
H83A H 0.690632 0.471899 0.400040 0.067 Uiso 1 1 calc R U . . .
H83B H 0.650270 0.434194 0.385022 0.067 Uiso 1 1 calc R U . . .
H83C H 0.697695 0.454395 0.347947 0.067 Uiso 1 1 calc R U . . .
C84 C 0.81206(12) 0.43904(7) 0.38713(9) 0.0472(6) Uani 1 1 d . . . . .
H84A H 0.845630 0.420491 0.396187 0.071 Uiso 1 1 calc R U . . .
H84B H 0.817645 0.463350 0.404844 0.071 Uiso 1 1 calc R U . . .
H84C H 0.815100 0.444450 0.353243 0.071 Uiso 1 1 calc R U . . .
C85 C 0.74568(9) 0.44298(6) 0.48293(8) 0.0316(4) Uani 1 1 d . . . . .
H85 H 0.758352 0.467888 0.471597 0.038 Uiso 1 1 calc R U . . .
C86 C 0.73531(9) 0.43825(6) 0.53085(7) 0.0307(4) Uani 1 1 d . . . . .
C87 C 0.74555(11) 0.47185(6) 0.56533(8) 0.0371(5) Uani 1 1 d . . . . .
H87 H 0.767140 0.493439 0.547704 0.045 Uiso 1 1 calc R U . . .
C88 C 0.78955(11) 0.46005(7) 0.60594(8) 0.0413(5) Uani 1 1 d . . . . .
H88A H 0.768599 0.439840 0.624912 0.062 Uiso 1 1 calc R U . . .
H88B H 0.798359 0.482849 0.625763 0.062 Uiso 1 1 calc R U . . .
H88C H 0.829952 0.449897 0.593222 0.062 Uiso 1 1 calc R U . . .
C89 C 0.68203(12) 0.48752(8) 0.58386(11) 0.0590(8) Uani 1 1 d . . . . .
H89A H 0.690155 0.509513 0.605111 0.089 Uiso 1 1 calc R U . . .
H89B H 0.659513 0.466858 0.601084 0.089 Uiso 1 1 calc R U . . .
H89C H 0.655539 0.496257 0.557324 0.089 Uiso 1 1 calc R U . . .
C90 C 0.71473(9) 0.40204(6) 0.54645(7) 0.0286(4) Uani 1 1 d . . . . .
H90 H 0.705249 0.398667 0.578983 0.034 Uiso 1 1 calc R U . . .
C91 C 0.70746(8) 0.37030(5) 0.51594(7) 0.0247(4) Uani 1 1 d . . . . .
C92 C 0.68584(9) 0.33162(6) 0.53705(7) 0.0291(4) Uani 1 1 d . . . . .
H92 H 0.686158 0.311834 0.511133 0.035 Uiso 1 1 calc R U . . .
C93 C 0.61689(12) 0.33467(7) 0.55531(11) 0.0567(7) Uani 1 1 d . . . . .
H93A H 0.614670 0.354636 0.580000 0.085 Uiso 1 1 calc R U . . .
H93B H 0.603567 0.309477 0.568354 0.085 Uiso 1 1 calc R U . . .
H93C H 0.588312 0.341854 0.529264 0.085 Uiso 1 1 calc R U . . .
C94 C 0.73110(15) 0.31719(7) 0.57550(9) 0.0529(7) Uani 1 1 d . . . . .
H94A H 0.715993 0.291974 0.587380 0.079 Uiso 1 1 calc R U . . .
H94B H 0.732050 0.336107 0.601415 0.079 Uiso 1 1 calc R U . . .
H94C H 0.774351 0.314214 0.562440 0.079 Uiso 1 1 calc R U . . .
F1 F 0.41707(6) 0.29812(4) 0.09740(5) 0.0438(3) Uani 1 1 d . . . . .
F2 F 0.50409(6) 0.31397(5) 0.14158(5) 0.0518(4) Uani 1 1 d . . . . .
F3 F 0.41050(5) 0.29785(5) 0.17727(5) 0.0520(4) Uani 1 1 d . . . . .
F4 F 0.41743(8) 0.35468(5) 0.13760(6) 0.0624(4) Uani 1 1 d . . . . .
B1 B 0.43755(10) 0.31644(8) 0.13815(8) 0.0347(5) Uani 1 1 d . . . . .
B3 B 0.25456(5) 0.29102(4) 0.36715(5) 0.0294(5) Uani 1 1 d D . . . .
F9 F 0.19210(6) 0.27750(5) 0.36672(5) 0.0499(4) Uani 1 1 d D . . . .
F10 F 0.26011(9) 0.31538(6) 0.40582(7) 0.0529(7) Uani 0.752(4) 1 d D U P A 1
F11 F 0.29949(8) 0.26169(5) 0.37259(8) 0.0495(7) Uani 0.752(4) 1 d D U P A 1
F12 F 0.26742(9) 0.31127(7) 0.32611(7) 0.0534(7) Uani 0.752(4) 1 d D U P A 1
F10A F 0.2688(5) 0.32976(10) 0.3588(4) 0.101(4) Uani 0.248(4) 1 d D U P A 2
F11A F 0.2820(3) 0.2798(3) 0.40937(16) 0.072(3) Uani 0.248(4) 1 d D U P A 2
F12A F 0.2771(2) 0.2700(2) 0.32899(19) 0.068(3) Uani 0.248(4) 1 d D U P A 2
F5 F 0.46785(7) 0.34315(7) 0.52355(7) 0.0890(7) Uani 1 1 d . . . . .
F6 F 0.39829(6) 0.30095(4) 0.55533(6) 0.0500(4) Uani 1 1 d . . . . .
F7 F 0.40468(10) 0.36100(5) 0.58633(7) 0.0768(5) Uani 1 1 d . . . . .
F8 F 0.36105(7) 0.35245(6) 0.51479(6) 0.0700(5) Uani 1 1 d . . . . .
B2 B 0.40924(12) 0.34010(9) 0.54507(10) 0.0422(6) Uani 1 1 d . . . . .
N400 N 0.15946(9) 0.36106(6) 0.19354(7) 0.0439(5) Uani 1 1 d . . . . .
C401 C 0.20249(11) 0.36978(6) 0.21530(8) 0.0392(5) Uani 1 1 d . . . . .
C402 C 0.25937(16) 0.38007(10) 0.24196(14) 0.0805(11) Uani 1 1 d . . . . .
H40A H 0.296957 0.379123 0.221215 0.121 Uiso 1 1 calc R U . . .
H40B H 0.265050 0.361570 0.267982 0.121 Uiso 1 1 calc R U . . .
H40C H 0.254560 0.406473 0.254697 0.121 Uiso 1 1 calc R U . . .
N200 N 0.1335(7) 0.3568(3) 0.5271(4) 0.060(3) Uani 0.337(13) 1 d . U P B 1
C201 C 0.1715(16) 0.3695(6) 0.5052(7) 0.047(4) Uani 0.337(13) 1 d . U P B 1
C202 C 0.2285(9) 0.3870(4) 0.4790(5) 0.059(5) Uani 0.337(13) 1 d . U P B 1
H20A H 0.228757 0.377669 0.446363 0.089 Uiso 0.337(13) 1 calc R U P B 1
H20B H 0.268397 0.379213 0.494691 0.089 Uiso 0.337(13) 1 calc R U P B 1
H20C H 0.225009 0.415534 0.479252 0.089 Uiso 0.337(13) 1 calc R U P B 1
N20A N 0.1718(7) 0.3596(2) 0.5152(3) 0.057(2) Uani 0.663(13) 1 d . U P B 2
C21A C 0.2076(5) 0.3763(2) 0.4933(3) 0.050(2) Uani 0.663(13) 1 d . U P B 2
C22A C 0.2558(4) 0.3982(2) 0.4655(3) 0.0622(17) Uani 0.663(13) 1 d . U P B 2
H22A H 0.237063 0.422789 0.454647 0.093 Uiso 0.663(13) 1 calc R U P B 2
H22B H 0.268926 0.382570 0.438196 0.093 Uiso 0.663(13) 1 calc R U P B 2
H22C H 0.293315 0.403625 0.485293 0.093 Uiso 0.663(13) 1 calc R U P B 2
N300 N 0.1991(2) 0.42488(11) 0.35384(13) 0.1216(15) Uani 1 1 d . . . . .
C301 C 0.1650(2) 0.40037(10) 0.36343(11) 0.0716(9) Uani 1 1 d . . . . .
C302 C 0.12174(15) 0.36957(9) 0.37745(12) 0.0678(8) Uani 1 1 d . . . . .
H30A H 0.137624 0.344573 0.365443 0.102 Uiso 1 1 calc R U . . .
H30B H 0.078991 0.374685 0.364457 0.102 Uiso 1 1 calc R U . . .
H30C H 0.119263 0.368561 0.411963 0.102 Uiso 1 1 calc R U . . .
N100 N 0.439(2) 0.3110(5) 0.7294(7) 0.128(11) Uani 0.47(4) 1 d . . P C 1
C101 C 0.4585(13) 0.3031(7) 0.6928(10) 0.069(5) Uani 0.47(4) 1 d . . P C 1
C102 C 0.4818(8) 0.2913(8) 0.6470(5) 0.065(5) Uani 0.47(4) 1 d . . P C 1
H10A H 0.462205 0.266348 0.638190 0.097 Uiso 0.47(4) 1 calc R U P C 1
H10B H 0.528576 0.288298 0.648180 0.097 Uiso 0.47(4) 1 calc R U P C 1
H10C H 0.470579 0.311134 0.623577 0.097 Uiso 0.47(4) 1 calc R U P C 1
N10A N 0.4042(6) 0.3044(4) 0.7188(5) 0.080(3) Uani 0.53(4) 1 d . . P C 2
C11A C 0.4370(8) 0.3023(6) 0.6891(7) 0.056(3) Uani 0.53(4) 1 d . . P C 2
C12A C 0.4823(6) 0.2970(6) 0.6485(5) 0.054(3) Uani 0.53(4) 1 d . . P C 2
H12D H 0.498120 0.322545 0.638161 0.080 Uiso 0.53(4) 1 calc R U P C 2
H12E H 0.459864 0.284248 0.622380 0.080 Uiso 0.53(4) 1 calc R U P C 2
H12F H 0.518611 0.280833 0.658500 0.080 Uiso 0.53(4) 1 calc R U P C 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
Cr1 N3 2.0222(14) . ?
Cr1 N8 2.0238(14) . ?
Cr1 N10 2.0449(14) . ?
Cr1 N1 2.0523(14) . ?
Cr1 N5 2.0561(14) . ?
Cr1 N6 2.0576(14) . ?
N1 C20 1.352(2) . ?
N1 C1 1.362(2) . ?
N2 C20 1.388(2) . ?
N2 C22 1.411(2) . ?
N2 C21 1.480(2) . ?
N3 C22 1.362(2) . ?
N3 C26 1.363(2) . ?
N4 C28 1.399(2) . ?
N4 C26 1.405(2) . ?
N4 C27 1.475(2) . ?
N5 C28 1.354(2) . ?
N5 C32 1.362(2) . ?
N6 C67 1.348(2) . ?
N6 C48 1.365(2) . ?
N7 C67 1.395(2) . ?
N7 C69 1.410(2) . ?
N7 C68 1.474(2) . ?
N8 C69 1.363(2) . ?
N8 C73 1.365(2) . ?
N9 C75 1.400(2) . ?
N9 C73 1.408(2) . ?
N9 C74 1.476(2) . ?
N10 C75 1.345(2) . ?
N10 C79 1.358(2) . ?
C1 C2 1.377(2) . ?
C2 C18 1.404(2) . ?
C2 C3 1.499(2) . ?
C3 C4 1.398(3) . ?
C3 C14 1.422(3) . ?
C4 C8 1.396(3) . ?
C4 C5 1.524(3) . ?
C5 C7 1.526(3) . ?
C5 C6 1.531(3) . ?
C8 C9 1.386(3) . ?
C9 C13 1.391(3) . ?
C9 C10 1.517(3) . ?
C10 C11 1.520(3) . ?
C10 C12 1.521(4) . ?
C13 C14 1.390(3) . ?
C14 C16 1.523(3) . ?
C15 C16 1.534(3) . ?
C16 C17 1.524(3) . ?
C18 C19 1.364(3) . ?
C19 C20 1.404(2) . ?
C22 C23 1.382(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.384(3) . ?
C28 C29 1.400(2) . ?
C29 C30 1.371(3) . ?
C30 C31 1.399(2) . ?
C31 C32 1.384(2) . ?
C31 C33 1.503(2) . ?
C33 C44 1.409(3) . ?
C33 C34 1.412(3) . ?
C34 C38 1.396(3) . ?
C34 C35 1.526(3) . ?
C35 C37 1.526(3) . ?
C35 C36 1.528(3) . ?
C38 C39 1.385(3) . ?
C39 C43 1.388(3) . ?
C39 C40 1.530(3) . ?
C40 C41 1.518(3) . ?
C40 C42 1.531(3) . ?
C43 C44 1.396(3) . ?
C44 C45 1.524(3) . ?
C45 C46 1.525(3) . ?
C45 C47 1.528(3) . ?
C48 C49 1.377(2) . ?
C49 C65 1.403(3) . ?
C49 C50 1.498(2) . ?
C50 C61 1.403(3) . ?
C50 C51 1.404(3) . ?
C51 C55 1.403(3) . ?
C51 C52 1.526(3) . ?
C52 C54 1.531(3) . ?
C52 C53 1.537(3) . ?
C55 C56 1.375(3) . ?
C56 C60 1.401(3) . ?
C56 C57 1.532(3) . ?
C57 C58 1.515(3) . ?
C57 C59 1.532(3) . ?
C60 C61 1.393(3) . ?
C61 C62 1.526(3) . ?
C62 C63 1.496(3) . ?
C62 C64 1.511(3) . ?
C65 C66 1.369(3) . ?
C66 C67 1.403(2) . ?
C69 C70 1.382(2) . ?
C70 C71 1.386(2) . ?
C71 C72 1.377(2) . ?
C72 C73 1.382(2) . ?
C75 C76 1.402(2) . ?
C76 C77 1.369(3) . ?
C77 C78 1.407(2) . ?
C78 C79 1.378(2) . ?
C78 C80 1.491(2) . ?
C80 C91 1.405(3) . ?
C80 C81 1.412(3) . ?
C81 C85 1.392(3) . ?
C81 C82 1.526(3) . ?
C82 C84 1.533(3) . ?
C82 C83 1.534(3) . ?
C85 C86 1.385(3) . ?
C86 C90 1.386(3) . ?
C86 C87 1.526(3) . ?
C87 C89 1.522(3) . ?
C87 C88 1.526(3) . ?
C90 C91 1.398(3) . ?
C91 C92 1.523(3) . ?
C92 C94 1.524(3) . ?
C92 C93 1.531(3) . ?
F1 B1 1.382(3) . ?
F2 B1 1.393(2) . ?
F3 B1 1.397(3) . ?
F4 B1 1.377(3) . ?
B3 F11A 1.3806(11) . ?
B3 F12 1.3808(10) . ?
B3 F10A 1.3818(11) . ?
B3 F12A 1.3819(11) . ?
B3 F9 1.3823(10) . ?
B3 F10 1.3826(10) . ?
B3 F11 1.3830(10) . ?
F5 B2 1.370(3) . ?
F6 B2 1.392(3) . ?
F7 B2 1.375(3) . ?
F8 B2 1.387(3) . ?
N400 C401 1.129(3) . ?
C401 C402 1.449(3) . ?
N200 C201 1.10(3) . ?
C201 C202 1.52(3) . ?
N20A C21A 1.125(13) . ?
C21A C22A 1.481(8) . ?
N300 C301 1.134(5) . ?
C301 C302 1.444(5) . ?
N100 C101 1.14(3) . ?
C101 C102 1.44(3) . ?
N10A C11A 1.09(2) . ?
C11A C12A 1.50(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cr1 N8 179.13(6) . . ?
N3 Cr1 N10 95.84(6) . . ?
N8 Cr1 N10 84.98(6) . . ?
N3 Cr1 N1 84.91(6) . . ?
N8 Cr1 N1 95.40(6) . . ?
N10 Cr1 N1 90.31(6) . . ?
N3 Cr1 N5 85.26(6) . . ?
N8 Cr1 N5 94.46(6) . . ?
N10 Cr1 N5 89.00(6) . . ?
N1 Cr1 N5 170.02(6) . . ?
N3 Cr1 N6 94.71(6) . . ?
N8 Cr1 N6 84.48(5) . . ?
N10 Cr1 N6 169.35(6) . . ?
N1 Cr1 N6 89.21(6) . . ?
N5 Cr1 N6 93.29(5) . . ?
C20 N1 C1 118.25(14) . . ?
C20 N1 Cr1 118.34(11) . . ?
C1 N1 Cr1 122.49(11) . . ?
C20 N2 C22 121.19(14) . . ?
C20 N2 C21 115.96(14) . . ?
C22 N2 C21 116.64(15) . . ?
C22 N3 C26 118.99(15) . . ?
C22 N3 Cr1 121.34(11) . . ?
C26 N3 Cr1 119.58(11) . . ?
C28 N4 C26 121.15(14) . . ?
C28 N4 C27 116.73(14) . . ?
C26 N4 C27 116.99(15) . . ?
C28 N5 C32 118.45(14) . . ?
C28 N5 Cr1 117.91(12) . . ?
C32 N5 Cr1 123.26(11) . . ?
C67 N6 C48 118.73(14) . . ?
C67 N6 Cr1 118.36(11) . . ?
C48 N6 Cr1 122.56(11) . . ?
C67 N7 C69 120.60(14) . . ?
C67 N7 C68 117.10(13) . . ?
C69 N7 C68 116.63(14) . . ?
C69 N8 C73 118.72(14) . . ?
C69 N8 Cr1 119.97(11) . . ?
C73 N8 Cr1 121.27(11) . . ?
C75 N9 C73 120.71(14) . . ?
C75 N9 C74 116.68(13) . . ?
C73 N9 C74 116.21(14) . . ?
C75 N10 C79 118.51(14) . . ?
C75 N10 Cr1 119.03(11) . . ?
C79 N10 Cr1 121.80(11) . . ?
N1 C1 C2 123.67(15) . . ?
C1 C2 C18 116.11(16) . . ?
C1 C2 C3 123.34(15) . . ?
C18 C2 C3 120.34(15) . . ?
C4 C3 C14 120.68(17) . . ?
C4 C3 C2 122.56(16) . . ?
C14 C3 C2 116.74(16) . . ?
C8 C4 C3 118.41(17) . . ?
C8 C4 C5 119.22(17) . . ?
C3 C4 C5 122.35(17) . . ?
C4 C5 C7 111.84(16) . . ?
C4 C5 C6 110.52(16) . . ?
C7 C5 C6 111.34(17) . . ?
C9 C8 C4 122.29(19) . . ?
C8 C9 C13 118.17(18) . . ?
C8 C9 C10 120.83(19) . . ?
C13 C9 C10 121.00(19) . . ?
C9 C10 C11 112.4(2) . . ?
C9 C10 C12 111.16(19) . . ?
C11 C10 C12 110.9(2) . . ?
C14 C13 C9 122.31(18) . . ?
C13 C14 C3 118.01(18) . . ?
C13 C14 C16 119.15(17) . . ?
C3 C14 C16 122.79(16) . . ?
C14 C16 C17 111.55(17) . . ?
C14 C16 C15 110.81(17) . . ?
C17 C16 C15 111.20(18) . . ?
C19 C18 C2 120.83(16) . . ?
C18 C19 C20 119.10(16) . . ?
N1 C20 N2 118.44(15) . . ?
N1 C20 C19 120.24(16) . . ?
N2 C20 C19 121.32(15) . . ?
N3 C22 C23 121.50(16) . . ?
N3 C22 N2 117.54(15) . . ?
C23 C22 N2 120.96(16) . . ?
C24 C23 C22 118.81(17) . . ?
C23 C24 C25 120.69(18) . . ?
C26 C25 C24 118.24(17) . . ?
N3 C26 C25 121.74(16) . . ?
N3 C26 N4 117.74(15) . . ?
C25 C26 N4 120.51(15) . . ?
N5 C28 N4 117.74(14) . . ?
N5 C28 C29 120.52(16) . . ?
N4 C28 C29 121.74(15) . . ?
C30 C29 C28 118.97(16) . . ?
C29 C30 C31 121.04(16) . . ?
C32 C31 C30 116.29(16) . . ?
C32 C31 C33 122.24(15) . . ?
C30 C31 C33 121.20(16) . . ?
N5 C32 C31 123.41(15) . . ?
C44 C33 C34 120.03(17) . . ?
C44 C33 C31 122.17(17) . . ?
C34 C33 C31 117.79(16) . . ?
C38 C34 C33 118.68(18) . . ?
C38 C34 C35 118.63(18) . . ?
C33 C34 C35 122.68(17) . . ?
C37 C35 C34 111.79(17) . . ?
C37 C35 C36 109.57(19) . . ?
C34 C35 C36 111.67(17) . . ?
C39 C38 C34 122.20(19) . . ?
C38 C39 C43 118.12(18) . . ?
C38 C39 C40 120.78(19) . . ?
C43 C39 C40 121.08(19) . . ?
C41 C40 C39 111.28(18) . . ?
C41 C40 C42 111.0(2) . . ?
C39 C40 C42 112.29(18) . . ?
C39 C43 C44 122.35(19) . . ?
C43 C44 C33 118.58(18) . . ?
C43 C44 C45 120.24(18) . . ?
C33 C44 C45 121.06(17) . . ?
C44 C45 C46 110.10(17) . . ?
C44 C45 C47 114.33(18) . . ?
C46 C45 C47 109.80(19) . . ?
N6 C48 C49 123.21(16) . . ?
C48 C49 C65 116.27(16) . . ?
C48 C49 C50 121.63(16) . . ?
C65 C49 C50 121.79(16) . . ?
C61 C50 C51 120.44(17) . . ?
C61 C50 C49 121.48(17) . . ?
C51 C50 C49 118.08(17) . . ?
C55 C51 C50 118.52(19) . . ?
C55 C51 C52 118.28(18) . . ?
C50 C51 C52 123.18(18) . . ?
C51 C52 C54 111.28(18) . . ?
C51 C52 C53 111.02(18) . . ?
C54 C52 C53 111.02(18) . . ?
C56 C55 C51 122.31(19) . . ?
C55 C56 C60 118.00(19) . . ?
C55 C56 C57 122.8(2) . . ?
C60 C56 C57 119.2(2) . . ?
C58 C57 C59 111.4(2) . . ?
C58 C57 C56 113.4(2) . . ?
C59 C57 C56 110.73(17) . . ?
C61 C60 C56 121.99(19) . . ?
C60 C61 C50 118.72(18) . . ?
C60 C61 C62 120.00(18) . . ?
C50 C61 C62 121.19(17) . . ?
C63 C62 C64 111.1(2) . . ?
C63 C62 C61 110.01(18) . . ?
C64 C62 C61 114.80(18) . . ?
C66 C65 C49 121.14(16) . . ?
C65 C66 C67 118.70(16) . . ?
N6 C67 N7 118.17(14) . . ?
N6 C67 C66 120.49(16) . . ?
N7 C67 C66 121.34(15) . . ?
N8 C69 C70 121.88(15) . . ?
N8 C69 N7 117.93(15) . . ?
C70 C69 N7 120.19(15) . . ?
C69 C70 C71 118.27(16) . . ?
C72 C71 C70 120.67(17) . . ?
C71 C72 C73 118.75(16) . . ?
N8 C73 C72 121.58(15) . . ?
N8 C73 N9 117.69(14) . . ?
C72 C73 N9 120.73(15) . . ?
N10 C75 N9 118.75(14) . . ?
N10 C75 C76 120.67(16) . . ?
N9 C75 C76 120.58(15) . . ?
C77 C76 C75 118.83(16) . . ?
C76 C77 C78 121.16(16) . . ?
C79 C78 C77 115.70(16) . . ?
C79 C78 C80 123.99(15) . . ?
C77 C78 C80 120.23(15) . . ?
N10 C79 C78 124.05(15) . . ?
C91 C80 C81 119.83(17) . . ?
C91 C80 C78 122.02(16) . . ?
C81 C80 C78 118.09(16) . . ?
C85 C81 C80 118.63(18) . . ?
C85 C81 C82 118.54(17) . . ?
C80 C81 C82 122.74(17) . . ?
C81 C82 C84 111.97(18) . . ?
C81 C82 C83 110.10(17) . . ?
C84 C82 C83 112.01(18) . . ?
C86 C85 C81 122.60(18) . . ?
C85 C86 C90 117.76(18) . . ?
C85 C86 C87 121.18(18) . . ?
C90 C86 C87 121.05(19) . . ?
C89 C87 C86 111.45(18) . . ?
C89 C87 C88 110.9(2) . . ?
C86 C87 C88 111.52(18) . . ?
C86 C90 C91 122.27(19) . . ?
C90 C91 C80 118.78(17) . . ?
C90 C91 C92 117.85(17) . . ?
C80 C91 C92 123.37(17) . . ?
C91 C92 C94 112.36(17) . . ?
C91 C92 C93 110.54(17) . . ?
C94 C92 C93 111.2(2) . . ?
F4 B1 F1 109.23(18) . . ?
F4 B1 F2 111.2(2) . . ?
F1 B1 F2 109.77(19) . . ?
F4 B1 F3 108.70(19) . . ?
F1 B1 F3 109.3(2) . . ?
F2 B1 F3 108.59(17) . . ?
F11A B3 F10A 109.1(6) . . ?
F11A B3 F12A 113.1(5) . . ?
F10A B3 F12A 107.1(6) . . ?
F11A B3 F9 107.7(3) . . ?
F12 B3 F9 110.13(13) . . ?
F10A B3 F9 121.6(4) . . ?
F12A B3 F9 97.9(3) . . ?
F12 B3 F10 110.34(17) . . ?
F9 B3 F10 106.78(13) . . ?
F12 B3 F11 109.15(16) . . ?
F9 B3 F11 113.25(14) . . ?
F10 B3 F11 107.12(15) . . ?
F5 B2 F7 113.6(2) . . ?
F5 B2 F8 110.3(2) . . ?
F7 B2 F8 108.5(2) . . ?
F5 B2 F6 108.2(2) . . ?
F7 B2 F6 108.3(2) . . ?
F8 B2 F6 107.8(2) . . ?
N400 C401 C402 177.7(3) . . ?
N200 C201 C202 174(2) . . ?
N20A C21A C22A 178.7(9) . . ?
N300 C301 C302 177.9(4) . . ?
N100 C101 C102 177(2) . . ?
N10A C11A C12A 177(2) . . ?

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
C20 N1 C1 C2 -3.5(2) . . . . ?
Cr1 N1 C1 C2 165.37(13) . . . . ?
N1 C1 C2 C18 -7.9(3) . . . . ?
N1 C1 C2 C3 166.94(16) . . . . ?
C1 C2 C3 C4 71.5(2) . . . . ?
C18 C2 C3 C4 -113.9(2) . . . . ?
C1 C2 C3 C14 -110.3(2) . . . . ?
C18 C2 C3 C14 64.3(2) . . . . ?
C14 C3 C4 C8 -3.1(2) . . . . ?
C2 C3 C4 C8 175.12(16) . . . . ?
C14 C3 C4 C5 178.39(16) . . . . ?
C2 C3 C4 C5 -3.4(2) . . . . ?
C8 C4 C5 C7 60.0(2) . . . . ?
C3 C4 C5 C7 -121.5(2) . . . . ?
C8 C4 C5 C6 -64.6(2) . . . . ?
C3 C4 C5 C6 113.87(19) . . . . ?
C3 C4 C8 C9 -0.1(3) . . . . ?
C5 C4 C8 C9 178.48(17) . . . . ?
C4 C8 C9 C13 2.6(3) . . . . ?
C4 C8 C9 C10 -176.63(19) . . . . ?
C8 C9 C10 C11 -118.0(2) . . . . ?
C13 C9 C10 C11 62.8(3) . . . . ?
C8 C9 C10 C12 117.1(2) . . . . ?
C13 C9 C10 C12 -62.2(3) . . . . ?
C8 C9 C13 C14 -2.0(3) . . . . ?
C10 C9 C13 C14 177.23(19) . . . . ?
C9 C13 C14 C3 -1.0(3) . . . . ?
C9 C13 C14 C16 176.49(18) . . . . ?
C4 C3 C14 C13 3.6(3) . . . . ?
C2 C3 C14 C13 -174.67(16) . . . . ?
C4 C3 C14 C16 -173.79(16) . . . . ?
C2 C3 C14 C16 7.9(2) . . . . ?
C13 C14 C16 C17 65.2(2) . . . . ?
C3 C14 C16 C17 -117.4(2) . . . . ?
C13 C14 C16 C15 -59.3(2) . . . . ?
C3 C14 C16 C15 118.1(2) . . . . ?
C1 C2 C18 C19 9.8(3) . . . . ?
C3 C2 C18 C19 -165.21(18) . . . . ?
C2 C18 C19 C20 -0.7(3) . . . . ?
C1 N1 C20 N2 -167.02(15) . . . . ?
Cr1 N1 C20 N2 23.6(2) . . . . ?
C1 N1 C20 C19 13.2(2) . . . . ?
Cr1 N1 C20 C19 -156.15(14) . . . . ?
C22 N2 C20 N1 37.8(2) . . . . ?
C21 N2 C20 N1 -170.86(16) . . . . ?
C22 N2 C20 C19 -142.46(17) . . . . ?
C21 N2 C20 C19 8.9(2) . . . . ?
C18 C19 C20 N1 -11.2(3) . . . . ?
C18 C19 C20 N2 169.00(17) . . . . ?
C26 N3 C22 C23 -0.6(3) . . . . ?
Cr1 N3 C22 C23 -177.17(14) . . . . ?
C26 N3 C22 N2 179.40(15) . . . . ?
Cr1 N3 C22 N2 2.8(2) . . . . ?
C20 N2 C22 N3 -53.4(2) . . . . ?
C21 N2 C22 N3 155.42(16) . . . . ?
C20 N2 C22 C23 126.61(19) . . . . ?
C21 N2 C22 C23 -24.6(2) . . . . ?
N3 C22 C23 C24 1.8(3) . . . . ?
N2 C22 C23 C24 -178.19(18) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C22 N3 C26 C25 -1.0(3) . . . . ?
Cr1 N3 C26 C25 175.58(14) . . . . ?
C22 N3 C26 N4 179.99(15) . . . . ?
Cr1 N3 C26 N4 -3.4(2) . . . . ?
C24 C25 C26 N3 1.4(3) . . . . ?
C24 C25 C26 N4 -179.64(17) . . . . ?
C28 N4 C26 N3 -52.6(2) . . . . ?
C27 N4 C26 N3 153.57(16) . . . . ?
C28 N4 C26 C25 128.42(19) . . . . ?
C27 N4 C26 C25 -25.4(2) . . . . ?
C32 N5 C28 N4 -168.78(15) . . . . ?
Cr1 N5 C28 N4 18.1(2) . . . . ?
C32 N5 C28 C29 11.3(2) . . . . ?
Cr1 N5 C28 C29 -161.86(14) . . . . ?
C26 N4 C28 N5 43.5(2) . . . . ?
C27 N4 C28 N5 -162.65(16) . . . . ?
C26 N4 C28 C29 -136.60(18) . . . . ?
C27 N4 C28 C29 17.3(3) . . . . ?
N5 C28 C29 C30 -10.2(3) . . . . ?
N4 C28 C29 C30 169.86(18) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 7.9(3) . . . . ?
C29 C30 C31 C33 -166.18(18) . . . . ?
C28 N5 C32 C31 -2.5(3) . . . . ?
Cr1 N5 C32 C31 170.19(14) . . . . ?
C30 C31 C32 N5 -7.0(3) . . . . ?
C33 C31 C32 N5 167.11(16) . . . . ?
C32 C31 C33 C44 74.3(2) . . . . ?
C30 C31 C33 C44 -111.9(2) . . . . ?
C32 C31 C33 C34 -106.4(2) . . . . ?
C30 C31 C33 C34 67.4(2) . . . . ?
C44 C33 C34 C38 1.8(3) . . . . ?
C31 C33 C34 C38 -177.54(16) . . . . ?
C44 C33 C34 C35 -177.51(17) . . . . ?
C31 C33 C34 C35 3.1(3) . . . . ?
C38 C34 C35 C37 -60.2(2) . . . . ?
C33 C34 C35 C37 119.2(2) . . . . ?
C38 C34 C35 C36 63.0(2) . . . . ?
C33 C34 C35 C36 -117.7(2) . . . . ?
C33 C34 C38 C39 -1.5(3) . . . . ?
C35 C34 C38 C39 177.89(18) . . . . ?
C34 C38 C39 C43 0.0(3) . . . . ?
C34 C38 C39 C40 -178.73(18) . . . . ?
C38 C39 C40 C41 68.0(3) . . . . ?
C43 C39 C40 C41 -110.7(2) . . . . ?
C38 C39 C40 C42 -57.2(3) . . . . ?
C43 C39 C40 C42 124.1(2) . . . . ?
C38 C39 C43 C44 1.2(3) . . . . ?
C40 C39 C43 C44 179.91(18) . . . . ?
C39 C43 C44 C33 -0.9(3) . . . . ?
C39 C43 C44 C45 175.26(18) . . . . ?
C34 C33 C44 C43 -0.7(3) . . . . ?
C31 C33 C44 C43 178.63(16) . . . . ?
C34 C33 C44 C45 -176.79(17) . . . . ?
C31 C33 C44 C45 2.5(3) . . . . ?
C43 C44 C45 C46 -90.8(2) . . . . ?
C33 C44 C45 C46 85.2(2) . . . . ?
C43 C44 C45 C47 33.3(3) . . . . ?
C33 C44 C45 C47 -150.67(19) . . . . ?
C67 N6 C48 C49 -2.6(2) . . . . ?
Cr1 N6 C48 C49 170.45(13) . . . . ?
N6 C48 C49 C65 -7.4(3) . . . . ?
N6 C48 C49 C50 166.39(16) . . . . ?
C48 C49 C50 C61 72.1(2) . . . . ?
C65 C49 C50 C61 -114.4(2) . . . . ?
C48 C49 C50 C51 -106.9(2) . . . . ?
C65 C49 C50 C51 66.6(2) . . . . ?
C61 C50 C51 C55 -0.4(3) . . . . ?
C49 C50 C51 C55 178.57(16) . . . . ?
C61 C50 C51 C52 -178.49(17) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C55 C51 C52 C54 64.5(2) . . . . ?
C50 C51 C52 C54 -117.4(2) . . . . ?
C55 C51 C52 C53 -59.7(2) . . . . ?
C50 C51 C52 C53 118.4(2) . . . . ?
C50 C51 C55 C56 -1.2(3) . . . . ?
C52 C51 C55 C56 177.00(18) . . . . ?
C51 C55 C56 C60 1.7(3) . . . . ?
C51 C55 C56 C57 -178.20(18) . . . . ?
C55 C56 C57 C58 13.8(3) . . . . ?
C60 C56 C57 C58 -166.1(2) . . . . ?
C55 C56 C57 C59 -112.3(2) . . . . ?
C60 C56 C57 C59 67.8(3) . . . . ?
C55 C56 C60 C61 -0.7(3) . . . . ?
C57 C56 C60 C61 179.20(18) . . . . ?
C56 C60 C61 C50 -0.8(3) . . . . ?
C56 C60 C61 C62 175.70(17) . . . . ?
C51 C50 C61 C60 1.4(3) . . . . ?
C49 C50 C61 C60 -177.60(16) . . . . ?
C51 C50 C61 C62 -175.09(16) . . . . ?
C49 C50 C61 C62 5.9(3) . . . . ?
C60 C61 C62 C63 -85.7(3) . . . . ?
C50 C61 C62 C63 90.7(3) . . . . ?
C60 C61 C62 C64 40.5(3) . . . . ?
C50 C61 C62 C64 -143.0(2) . . . . ?
C48 C49 C65 C66 8.7(3) . . . . ?
C50 C49 C65 C66 -165.12(18) . . . . ?
C49 C65 C66 C67 -0.2(3) . . . . ?
C48 N6 C67 N7 -167.74(15) . . . . ?
Cr1 N6 C67 N7 18.9(2) . . . . ?
C48 N6 C67 C66 11.7(2) . . . . ?
Cr1 N6 C67 C66 -161.69(13) . . . . ?
C69 N7 C67 N6 42.4(2) . . . . ?
C68 N7 C67 N6 -165.02(15) . . . . ?
C69 N7 C67 C66 -137.04(17) . . . . ?
C68 N7 C67 C66 15.5(2) . . . . ?
C65 C66 C67 N6 -10.3(3) . . . . ?
C65 C66 C67 N7 169.10(17) . . . . ?
C73 N8 C69 C70 -1.5(3) . . . . ?
Cr1 N8 C69 C70 176.11(14) . . . . ?
C73 N8 C69 N7 178.39(15) . . . . ?
Cr1 N8 C69 N7 -4.0(2) . . . . ?
C67 N7 C69 N8 -51.5(2) . . . . ?
C68 N7 C69 N8 155.75(15) . . . . ?
C67 N7 C69 C70 128.37(18) . . . . ?
C68 N7 C69 C70 -24.3(2) . . . . ?
N8 C69 C70 C71 3.3(3) . . . . ?
N7 C69 C70 C71 -176.66(17) . . . . ?
C69 C70 C71 C72 -1.7(3) . . . . ?
C70 C71 C72 C73 -1.5(3) . . . . ?
C69 N8 C73 C72 -1.8(2) . . . . ?
Cr1 N8 C73 C72 -179.45(13) . . . . ?
C69 N8 C73 N9 177.78(15) . . . . ?
Cr1 N8 C73 N9 0.2(2) . . . . ?
C71 C72 C73 N8 3.3(3) . . . . ?
C71 C72 C73 N9 -176.27(17) . . . . ?
C75 N9 C73 N8 -51.9(2) . . . . ?
C74 N9 C73 N8 157.11(15) . . . . ?
C75 N9 C73 C72 127.74(18) . . . . ?
C74 N9 C73 C72 -23.3(2) . . . . ?
C79 N10 C75 N9 -168.78(15) . . . . ?
Cr1 N10 C75 N9 20.4(2) . . . . ?
C79 N10 C75 C76 10.8(2) . . . . ?
Cr1 N10 C75 C76 -159.98(13) . . . . ?
C73 N9 C75 N10 40.0(2) . . . . ?
C74 N9 C75 N10 -169.17(15) . . . . ?
C73 N9 C75 C76 -139.65(17) . . . . ?
C74 N9 C75 C76 11.2(2) . . . . ?
N10 C75 C76 C77 -8.7(3) . . . . ?
N9 C75 C76 C77 170.86(16) . . . . ?
C75 C76 C77 C78 -0.6(3) . . . . ?
C76 C77 C78 C79 7.2(3) . . . . ?
C76 C77 C78 C80 -169.81(17) . . . . ?
C75 N10 C79 C78 -3.7(2) . . . . ?
Cr1 N10 C79 C78 166.81(13) . . . . ?
C77 C78 C79 N10 -5.2(3) . . . . ?
C80 C78 C79 N10 171.73(16) . . . . ?
C79 C78 C80 C91 62.6(2) . . . . ?
C77 C78 C80 C91 -120.61(19) . . . . ?
C79 C78 C80 C81 -120.10(19) . . . . ?
C77 C78 C80 C81 56.7(2) . . . . ?
C91 C80 C81 C85 3.3(3) . . . . ?
C78 C80 C81 C85 -174.07(16) . . . . ?
C91 C80 C81 C82 -173.22(17) . . . . ?
C78 C80 C81 C82 9.4(3) . . . . ?
C85 C81 C82 C84 57.7(2) . . . . ?
C80 C81 C82 C84 -125.8(2) . . . . ?
C85 C81 C82 C83 -67.6(2) . . . . ?
C80 C81 C82 C83 108.9(2) . . . . ?
C80 C81 C85 C86 -1.1(3) . . . . ?
C82 C81 C85 C86 175.59(18) . . . . ?
C81 C85 C86 C90 -2.1(3) . . . . ?
C81 C85 C86 C87 178.42(18) . . . . ?
C85 C86 C87 C89 107.8(2) . . . . ?
C90 C86 C87 C89 -71.6(3) . . . . ?
C85 C86 C87 C88 -127.7(2) . . . . ?
C90 C86 C87 C88 52.9(3) . . . . ?
C85 C86 C90 C91 3.2(3) . . . . ?
C87 C86 C90 C91 -177.33(18) . . . . ?
C86 C90 C91 C80 -1.1(3) . . . . ?
C86 C90 C91 C92 178.79(17) . . . . ?
C81 C80 C91 C90 -2.3(3) . . . . ?
C78 C80 C91 C90 174.99(16) . . . . ?
C81 C80 C91 C92 177.90(16) . . . . ?
C78 C80 C91 C92 -4.9(3) . . . . ?
C90 C91 C92 C94 -57.9(2) . . . . ?
C80 C91 C92 C94 121.9(2) . . . . ?
C90 C91 C92 C93 66.9(2) . . . . ?
C80 C91 C92 C93 -113.2(2) . . . . ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_lst39
_database_code_depnum_ccdc_archive 'CCDC 2125020'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-10-14 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         ?
_chemical_formula_sum            'C46 H54 B3 Cr F12 N14'
_chemical_formula_weight         1115.46

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'
Cr Cr 0.3209 0.6236 '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                   12.023(2)
_cell_length_b                   14.529(3)
_cell_length_c                   15.570(3)
_cell_angle_alpha                84.63(3)
_cell_angle_beta                 80.15(3)
_cell_angle_gamma                76.80(3)
_cell_volume                     2604.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    32700
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.46

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.100
_exptl_crystal_size_mid          0.647
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.311
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78473
_exptl_absorpt_correction_T_max  1.32033
_exptl_absorpt_process_details   
;
MULABS
R. H. Blessing, Acta Crystallogr. A 1995, 51, 33-38.
with PLATON
A. L. Spek, Acta Crystallogr. D 2009, 65, 148-155.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26987
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.660
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12324
_reflns_number_gt                10861
_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       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.0489P)²+1.8841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12324
_refine_ls_number_parameters     726
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_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
Cr1 Cr 0.23805(2) 0.24072(2) 0.26202(2) 0.01180(6) Uani 1 1 d . . . . .
N1 N 0.09216(11) 0.22542(9) 0.34613(8) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.15363(11) 0.06002(9) 0.34132(8) 0.0166(2) Uani 1 1 d . . . . .
N3 N 0.32006(11) 0.12555(9) 0.32856(8) 0.0144(2) Uani 1 1 d . . . . .
N4 N 0.48326(11) 0.19492(9) 0.31333(9) 0.0170(3) Uani 1 1 d . . . . .
N5 N 0.39593(11) 0.24071(9) 0.18799(8) 0.0148(2) Uani 1 1 d . . . . .
N6 N 0.26343(11) 0.33795(9) 0.33977(8) 0.0156(2) Uani 1 1 d . . . . .
N7 N 0.28938(12) 0.44094(9) 0.21579(9) 0.0182(3) Uani 1 1 d . . . . .
N8 N 0.15325(11) 0.35344(9) 0.19432(8) 0.0146(2) Uani 1 1 d . . . . .
N9 N 0.02319(11) 0.26091(9) 0.17314(9) 0.0173(3) Uani 1 1 d . . . . .
N10 N 0.20649(11) 0.15996(9) 0.17233(8) 0.0148(2) Uani 1 1 d . . . . .
C1 C 0.01146(13) 0.30350(11) 0.37337(10) 0.0173(3) Uani 1 1 d . . . . .
H1 H 0.032500 0.363233 0.364066 0.021 Uiso 1 1 calc R U . . .
C2 C -0.09915(14) 0.30048(12) 0.41371(10) 0.0203(3) Uani 1 1 d . . . . .
C3 C -0.18442(15) 0.38941(13) 0.44163(12) 0.0274(4) Uani 1 1 d . . . . .
H3A H -0.143197 0.440085 0.442813 0.041 Uiso 1 1 calc R U . . .
H3B H -0.226122 0.377900 0.500046 0.041 Uiso 1 1 calc R U . . .
H3C H -0.239578 0.408263 0.400235 0.041 Uiso 1 1 calc R U . . .
C4 C -0.12723(14) 0.21127(12) 0.42556(11) 0.0221(3) Uani 1 1 d . . . . .
H4 H -0.203502 0.206008 0.450555 0.027 Uiso 1 1 calc R U . . .
C5 C -0.04541(14) 0.13100(12) 0.40135(10) 0.0206(3) Uani 1 1 d . . . . .
H5 H -0.064532 0.070529 0.410320 0.025 Uiso 1 1 calc R U . . .
C6 C 0.06624(13) 0.13979(11) 0.36337(9) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.11716(15) -0.02878(11) 0.33456(12) 0.0238(3) Uani 1 1 d . . . . .
H7A H 0.050798 -0.015700 0.303071 0.036 Uiso 1 1 calc R U . . .
H7B H 0.095227 -0.056198 0.393238 0.036 Uiso 1 1 calc R U . . .
H7C H 0.181190 -0.073540 0.302872 0.036 Uiso 1 1 calc R U . . .
C8 C 0.26741(13) 0.05196(10) 0.35597(9) 0.0152(3) Uani 1 1 d . . . . .
C9 C 0.32506(14) -0.03009(11) 0.39583(10) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.287765 -0.081204 0.414152 0.023 Uiso 1 1 calc R U . . .
C10 C 0.43767(14) -0.03656(11) 0.40856(10) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.478463 -0.092782 0.435151 0.025 Uiso 1 1 calc R U . . .
C11 C 0.49112(14) 0.03831(11) 0.38282(10) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.567804 0.035003 0.392651 0.023 Uiso 1 1 calc R U . . .
C12 C 0.43027(13) 0.11829(11) 0.34235(10) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.57073(15) 0.20978(12) 0.36321(12) 0.0236(3) Uani 1 1 d . . . . .
H13A H 0.644004 0.165075 0.345969 0.035 Uiso 1 1 calc R U . . .
H13B H 0.544392 0.199428 0.425771 0.035 Uiso 1 1 calc R U . . .
H13C H 0.581981 0.274721 0.351084 0.035 Uiso 1 1 calc R U . . .
C14 C 0.48978(13) 0.23103(10) 0.22688(10) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.58964(13) 0.25802(12) 0.18153(11) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.655012 0.253090 0.209747 0.026 Uiso 1 1 calc R U . . .
C16 C 0.59206(14) 0.29168(12) 0.09591(11) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.658763 0.311527 0.065314 0.028 Uiso 1 1 calc R U . . .
C17 C 0.49729(14) 0.29691(11) 0.05358(11) 0.0208(3) Uani 1 1 d . . . . .
C18 C 0.49550(17) 0.33365(15) -0.03972(12) 0.0309(4) Uani 1 1 d . . . . .
H18A H 0.572527 0.313481 -0.073661 0.046 Uiso 1 1 calc R U . . .
H18B H 0.473441 0.402974 -0.042261 0.046 Uiso 1 1 calc R U . . .
H18C H 0.439346 0.308478 -0.064119 0.046 Uiso 1 1 calc R U . . .
C19 C 0.40157(13) 0.27019(11) 0.10238(10) 0.0171(3) Uani 1 1 d . . . . .
H19 H 0.336365 0.272541 0.074676 0.021 Uiso 1 1 calc R U . . .
C20 C 0.26387(13) 0.31669(11) 0.42661(10) 0.0181(3) Uani 1 1 d . . . . .
H20 H 0.231510 0.265084 0.452897 0.022 Uiso 1 1 calc R U . . .
C21 C 0.30890(14) 0.36624(12) 0.47843(11) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.30357(19) 0.34240(14) 0.57481(12) 0.0323(4) Uani 1 1 d . . . . .
H22A H 0.296493 0.276455 0.587539 0.048 Uiso 1 1 calc R U . . .
H22B H 0.236423 0.384335 0.606397 0.048 Uiso 1 1 calc R U . . .
H22C H 0.374305 0.350851 0.593365 0.048 Uiso 1 1 calc R U . . .
C23 C 0.35987(14) 0.43908(12) 0.43631(12) 0.0237(3) Uani 1 1 d . . . . .
H23 H 0.397472 0.471854 0.468482 0.028 Uiso 1 1 calc R U . . .
C24 C 0.35669(14) 0.46421(11) 0.34938(11) 0.0214(3) Uani 1 1 d . . . . .
H24 H 0.390503 0.514518 0.321652 0.026 Uiso 1 1 calc R U . . .
C25 C 0.30263(13) 0.41422(10) 0.30232(10) 0.0168(3) Uani 1 1 d . . . . .
C26 C 0.35759(15) 0.50779(12) 0.16926(12) 0.0254(3) Uani 1 1 d . . . . .
H26A H 0.356355 0.508559 0.106420 0.038 Uiso 1 1 calc R U . . .
H26B H 0.437579 0.487903 0.180500 0.038 Uiso 1 1 calc R U . . .
H26C H 0.324199 0.571403 0.189888 0.038 Uiso 1 1 calc R U . . .
C27 C 0.18956(13) 0.43616(11) 0.18237(10) 0.0171(3) Uani 1 1 d . . . . .
C28 C 0.13163(15) 0.51457(11) 0.13793(11) 0.0225(3) Uani 1 1 d . . . . .
H28 H 0.159741 0.571294 0.128411 0.027 Uiso 1 1 calc R U . . .
C29 C 0.03207(16) 0.50860(12) 0.10770(11) 0.0251(3) Uani 1 1 d . . . . .
H29 H -0.009994 0.562160 0.078383 0.030 Uiso 1 1 calc R U . . .
C30 C -0.00644(15) 0.42530(12) 0.11992(11) 0.0222(3) Uani 1 1 d . . . . .
H30 H -0.075320 0.421026 0.099880 0.027 Uiso 1 1 calc R U . . .
C31 C 0.05712(13) 0.34793(11) 0.16195(10) 0.0168(3) Uani 1 1 d . . . . .
C32 C -0.10063(14) 0.26418(12) 0.17625(12) 0.0235(3) Uani 1 1 d . . . . .
H32A H -0.118833 0.270947 0.116676 0.035 Uiso 1 1 calc R U . . .
H32B H -0.146446 0.318283 0.208867 0.035 Uiso 1 1 calc R U . . .
H32C H -0.119106 0.205502 0.205264 0.035 Uiso 1 1 calc R U . . .
C33 C 0.10163(13) 0.17732(11) 0.14782(10) 0.0168(3) Uani 1 1 d . . . . .
C34 C 0.07112(15) 0.11273(12) 0.09974(11) 0.0229(3) Uani 1 1 d . . . . .
H34 H -0.004516 0.123820 0.085071 0.028 Uiso 1 1 calc R U . . .
C35 C 0.15233(16) 0.03286(12) 0.07401(12) 0.0258(3) Uani 1 1 d . . . . .
H35 H 0.131919 -0.011927 0.042274 0.031 Uiso 1 1 calc R U . . .
C36 C 0.26479(15) 0.01680(11) 0.09406(11) 0.0217(3) Uani 1 1 d . . . . .
C37 C 0.35791(17) -0.06691(13) 0.06335(14) 0.0320(4) Uani 1 1 d . . . . .
H37A H 0.376523 -0.061687 -0.000455 0.048 Uiso 1 1 calc R U . . .
H37B H 0.330616 -0.125395 0.081504 0.048 Uiso 1 1 calc R U . . .
H37C H 0.427240 -0.068146 0.089008 0.048 Uiso 1 1 calc R U . . .
C38 C 0.28687(13) 0.08227(11) 0.14363(10) 0.0169(3) Uani 1 1 d . . . . .
H38 H 0.362167 0.072792 0.158634 0.020 Uiso 1 1 calc R U . . .
F1 F 0.16729(9) 0.83022(7) -0.00160(7) 0.0275(2) Uani 1 1 d . . . . .
F2 F 0.07102(12) 0.71384(9) 0.04707(10) 0.0474(3) Uani 1 1 d . . . . .
F3 F 0.20891(12) 0.73758(10) 0.11956(9) 0.0494(3) Uani 1 1 d . . . . .
F4 F 0.03882(13) 0.84542(10) 0.12332(10) 0.0560(4) Uani 1 1 d . . . . .
B1 B 0.12091(18) 0.78218(14) 0.07277(14) 0.0273(4) Uani 1 1 d . . . . .
B3 B 0.20289(17) 0.08882(14) 0.59219(12) 0.0234(4) Uani 1 1 d . . . . .
F9 F 0.22924(10) -0.00894(8) 0.61002(8) 0.0338(3) Uani 1 1 d . . . . .
F11 F 0.30163(10) 0.11672(8) 0.54781(8) 0.0353(3) Uani 1 1 d . . . . .
F10 F 0.11756(11) 0.11045(11) 0.53934(8) 0.0461(3) Uani 1 1 d . . . . .
F12 F 0.16461(13) 0.13446(10) 0.66879(8) 0.0472(3) Uani 1 1 d . . . . .
F5 F 0.57560(12) 0.56567(10) 0.24088(11) 0.0555(4) Uani 1 1 d . . . . .
F6 F 0.76749(11) 0.51366(10) 0.24485(9) 0.0433(3) Uani 1 1 d . . . . .
F7 F 0.68619(13) 0.46585(10) 0.14064(9) 0.0485(3) Uani 1 1 d . . . . .
F8 F 0.64729(13) 0.41274(9) 0.28139(9) 0.0463(3) Uani 1 1 d . . . . .
B2 B 0.66915(18) 0.49040(14) 0.22661(15) 0.0279(4) Uani 1 1 d . . . . .
N300 N 0.04523(19) 0.53959(15) 0.36149(16) 0.0518(5) Uani 1 1 d . . . . .
C301 C 0.05974(17) 0.61450(15) 0.35262(14) 0.0351(4) Uani 1 1 d . . . . .
C302 C 0.0807(2) 0.71009(16) 0.34024(16) 0.0436(5) Uani 1 1 d . . . . .
H30A H 0.150588 0.711656 0.364074 0.065 Uiso 1 1 calc R U . . .
H30B H 0.014515 0.754056 0.370554 0.065 Uiso 1 1 calc R U . . .
H30C H 0.091252 0.728836 0.277769 0.065 Uiso 1 1 calc R U . . .
N400 N 0.58023(18) -0.01277(17) 0.17846(14) 0.0501(5) Uani 1 1 d . . . . .
C401 C 0.67354(18) -0.00527(15) 0.17241(13) 0.0338(4) Uani 1 1 d . . . . .
C402 C 0.79093(19) 0.00715(18) 0.16561(15) 0.0430(5) Uani 1 1 d . . . . .
H40A H 0.801057 0.062015 0.125799 0.064 Uiso 1 1 calc R U . . .
H40B H 0.845077 -0.049698 0.143002 0.064 Uiso 1 1 calc R U . . .
H40C H 0.806082 0.017551 0.223418 0.064 Uiso 1 1 calc R U . . .
N100 N 0.2153(2) 0.2679(2) 0.96820(14) 0.0646(7) Uani 1 1 d D . . . .
C101 C 0.19908(18) 0.27104(17) 0.89833(14) 0.0381(5) Uani 1 1 d D . . . .
C102 C 0.1757(2) 0.27634(18) 0.80960(13) 0.0459(5) Uani 1 1 d D . . . .
H10A H 0.097947 0.265721 0.810161 0.069 Uiso 1 1 calc R U . . .
H10B H 0.232755 0.227785 0.776469 0.069 Uiso 1 1 calc R U . . .
H10C H 0.180545 0.339090 0.782133 0.069 Uiso 1 1 calc R U . . .
N200 N 0.6423(9) 0.2708(10) 0.6175(9) 0.061(3) Uani 0.435(17) 1 d D . P A 1
C201 C 0.5743(12) 0.2504(17) 0.6711(9) 0.038(2) Uani 0.435(17) 1 d D . P A 1
C202 C 0.4876(10) 0.2244(5) 0.7398(4) 0.046(2) Uani 0.435(17) 1 d D . P A 1
H20A H 0.438212 0.192178 0.715048 0.069 Uiso 0.435(17) 1 calc R U P A 1
H20B H 0.440249 0.281582 0.767030 0.069 Uiso 0.435(17) 1 calc R U P A 1
H20C H 0.525638 0.181944 0.783908 0.069 Uiso 0.435(17) 1 calc R U P A 1
N20A N 0.6239(7) 0.2738(7) 0.5881(4) 0.0446(16) Uani 0.565(17) 1 d D . P A 2
C21A C 0.5935(13) 0.2552(13) 0.6592(5) 0.0397(16) Uani 0.565(17) 1 d D . P A 2
C22A C 0.5539(11) 0.2267(4) 0.7487(3) 0.059(3) Uani 0.565(17) 1 d D . P A 2
H22D H 0.524934 0.168678 0.750116 0.088 Uiso 0.565(17) 1 calc R U P A 2
H22E H 0.491694 0.277159 0.774546 0.088 Uiso 0.565(17) 1 calc R U P A 2
H22F H 0.618306 0.214978 0.782154 0.088 Uiso 0.565(17) 1 calc R U P A 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
Cr1 N8 2.0285(14) . ?
Cr1 N3 2.0291(14) . ?
Cr1 N10 2.0402(14) . ?
Cr1 N1 2.0441(14) . ?
Cr1 N5 2.0452(14) . ?
Cr1 N6 2.0487(14) . ?
N1 C6 1.3427(19) . ?
N1 C1 1.362(2) . ?
N2 C6 1.400(2) . ?
N2 C8 1.4020(19) . ?
N2 C7 1.4722(19) . ?
N3 C12 1.3573(19) . ?
N3 C8 1.3628(19) . ?
N4 C14 1.394(2) . ?
N4 C12 1.4074(19) . ?
N4 C13 1.4733(19) . ?
N5 C14 1.3435(19) . ?
N5 C19 1.3567(19) . ?
N6 C25 1.3468(19) . ?
N6 C20 1.359(2) . ?
N7 C25 1.392(2) . ?
N7 C27 1.405(2) . ?
N7 C26 1.473(2) . ?
N8 C27 1.3563(19) . ?
N8 C31 1.3586(19) . ?
N9 C33 1.400(2) . ?
N9 C31 1.4018(19) . ?
N9 C32 1.4711(19) . ?
N10 C33 1.3417(19) . ?
N10 C38 1.362(2) . ?
C1 C2 1.379(2) . ?
C2 C4 1.401(2) . ?
C2 C3 1.502(2) . ?
C4 C5 1.379(2) . ?
C5 C6 1.400(2) . ?
C8 C9 1.385(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.381(2) . ?
C11 C12 1.384(2) . ?
C14 C15 1.402(2) . ?
C15 C16 1.374(2) . ?
C16 C17 1.395(2) . ?
C17 C19 1.379(2) . ?
C17 C18 1.502(2) . ?
C20 C21 1.378(2) . ?
C21 C23 1.398(2) . ?
C21 C22 1.502(2) . ?
C23 C24 1.373(2) . ?
C24 C25 1.402(2) . ?
C27 C28 1.384(2) . ?
C28 C29 1.382(2) . ?
C29 C30 1.378(2) . ?
C30 C31 1.385(2) . ?
C33 C34 1.399(2) . ?
C34 C35 1.377(2) . ?
C35 C36 1.403(2) . ?
C36 C38 1.376(2) . ?
C36 C37 1.505(2) . ?
F1 B1 1.394(2) . ?
F2 B1 1.391(2) . ?
F3 B1 1.390(2) . ?
F4 B1 1.376(3) . ?
B3 F12 1.377(2) . ?
B3 F10 1.386(2) . ?
B3 F11 1.392(2) . ?
B3 F9 1.395(2) . ?
F5 B2 1.382(2) . ?
F6 B2 1.381(2) . ?
F7 B2 1.387(3) . ?
F8 B2 1.396(2) . ?
N300 C301 1.133(3) . ?
C301 C302 1.457(3) . ?
N400 C401 1.139(3) . ?
C401 C402 1.448(3) . ?
N100 C101 1.132(3) . ?
C101 C102 1.448(3) . ?
N200 C201 1.133(3) . ?
C201 C202 1.448(3) . ?
N20A C21A 1.133(3) . ?
C21A C22A 1.448(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Cr1 N3 178.31(5) . . ?
N8 Cr1 N10 86.09(5) . . ?
N3 Cr1 N10 92.42(5) . . ?
N8 Cr1 N1 93.45(6) . . ?
N3 Cr1 N1 85.81(6) . . ?
N10 Cr1 N1 92.66(6) . . ?
N8 Cr1 N5 94.54(6) . . ?
N3 Cr1 N5 86.20(6) . . ?
N10 Cr1 N5 88.23(6) . . ?
N1 Cr1 N5 172.00(5) . . ?
N8 Cr1 N6 85.98(5) . . ?
N3 Cr1 N6 95.54(5) . . ?
N10 Cr1 N6 171.80(5) . . ?
N1 Cr1 N6 89.90(6) . . ?
N5 Cr1 N6 90.32(6) . . ?
C6 N1 C1 119.06(13) . . ?
C6 N1 Cr1 120.19(11) . . ?
C1 N1 Cr1 119.85(10) . . ?
C6 N2 C8 122.14(12) . . ?
C6 N2 C7 117.03(13) . . ?
C8 N2 C7 116.85(13) . . ?
C12 N3 C8 118.94(13) . . ?
C12 N3 Cr1 120.61(10) . . ?
C8 N3 Cr1 120.35(10) . . ?
C14 N4 C12 121.44(12) . . ?
C14 N4 C13 117.26(13) . . ?
C12 N4 C13 116.75(13) . . ?
C14 N5 C19 119.27(13) . . ?
C14 N5 Cr1 119.96(10) . . ?
C19 N5 Cr1 119.31(10) . . ?
C25 N6 C20 119.25(13) . . ?
C25 N6 Cr1 119.25(10) . . ?
C20 N6 Cr1 120.13(10) . . ?
C25 N7 C27 122.18(13) . . ?
C25 N7 C26 117.34(13) . . ?
C27 N7 C26 116.41(13) . . ?
C27 N8 C31 118.82(13) . . ?
C27 N8 Cr1 120.82(10) . . ?
C31 N8 Cr1 120.34(10) . . ?
C33 N9 C31 120.82(13) . . ?
C33 N9 C32 117.69(13) . . ?
C31 N9 C32 116.75(13) . . ?
C33 N10 C38 119.10(13) . . ?
C33 N10 Cr1 119.94(11) . . ?
C38 N10 Cr1 120.61(10) . . ?
N1 C1 C2 123.50(15) . . ?
C1 C2 C4 116.57(15) . . ?
C1 C2 C3 120.87(15) . . ?
C4 C2 C3 122.56(15) . . ?
C5 C4 C2 120.74(15) . . ?
C4 C5 C6 119.12(15) . . ?
N1 C6 N2 118.04(13) . . ?
N1 C6 C5 120.75(15) . . ?
N2 C6 C5 121.21(14) . . ?
N3 C8 C9 121.19(14) . . ?
N3 C8 N2 118.54(13) . . ?
C9 C8 N2 120.26(13) . . ?
C10 C9 C8 119.05(14) . . ?
C11 C10 C9 120.32(15) . . ?
C10 C11 C12 118.39(14) . . ?
N3 C12 C11 122.10(14) . . ?
N3 C12 N4 118.08(13) . . ?
C11 C12 N4 119.82(14) . . ?
N5 C14 N4 117.74(13) . . ?
N5 C14 C15 120.43(14) . . ?
N4 C14 C15 121.83(14) . . ?
C16 C15 C14 119.40(15) . . ?
C15 C16 C17 120.50(15) . . ?
C19 C17 C16 116.98(15) . . ?
C19 C17 C18 120.47(15) . . ?
C16 C17 C18 122.50(15) . . ?
N5 C19 C17 123.23(14) . . ?
N6 C20 C21 123.30(14) . . ?
C20 C21 C23 116.37(15) . . ?
C20 C21 C22 121.41(16) . . ?
C23 C21 C22 122.22(15) . . ?
C24 C23 C21 121.34(15) . . ?
C23 C24 C25 118.75(15) . . ?
N6 C25 N7 118.29(13) . . ?
N6 C25 C24 120.46(14) . . ?
N7 C25 C24 121.24(14) . . ?
N8 C27 C28 121.79(14) . . ?
N8 C27 N7 118.35(13) . . ?
C28 C27 N7 119.86(14) . . ?
C29 C28 C27 118.60(15) . . ?
C30 C29 C28 120.28(15) . . ?
C29 C30 C31 118.76(15) . . ?
N8 C31 C30 121.67(14) . . ?
N8 C31 N9 117.70(13) . . ?
C30 C31 N9 120.63(14) . . ?
N10 C33 C34 120.81(14) . . ?
N10 C33 N9 118.06(13) . . ?
C34 C33 N9 121.12(14) . . ?
C35 C34 C33 119.04(15) . . ?
C34 C35 C36 120.83(15) . . ?
C38 C36 C35 116.50(15) . . ?
C38 C36 C37 120.90(15) . . ?
C35 C36 C37 122.60(15) . . ?
N10 C38 C36 123.49(14) . . ?
F4 B1 F3 110.31(18) . . ?
F4 B1 F2 110.11(17) . . ?
F3 B1 F2 108.85(16) . . ?
F4 B1 F1 109.43(16) . . ?
F3 B1 F1 109.34(16) . . ?
F2 B1 F1 108.77(17) . . ?
F12 B3 F10 109.91(16) . . ?
F12 B3 F11 110.32(16) . . ?
F10 B3 F11 109.03(15) . . ?
F12 B3 F9 110.03(16) . . ?
F10 B3 F9 108.71(16) . . ?
F11 B3 F9 108.81(15) . . ?
F6 B2 F5 110.31(16) . . ?
F6 B2 F7 109.89(17) . . ?
F5 B2 F7 109.96(18) . . ?
F6 B2 F8 108.69(17) . . ?
F5 B2 F8 109.22(17) . . ?
F7 B2 F8 108.73(16) . . ?
N300 C301 C302 178.8(3) . . ?
N400 C401 C402 178.3(3) . . ?
N100 C101 C102 178.7(3) . . ?
N200 C201 C202 180(2) . . ?
N20A C21A C22A 177.1(17) . . ?

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
C6 N1 C1 C2 -3.9(2) . . . . ?
Cr1 N1 C1 C2 165.24(12) . . . . ?
N1 C1 C2 C4 -0.6(2) . . . . ?
N1 C1 C2 C3 -179.55(15) . . . . ?
C1 C2 C4 C5 3.0(2) . . . . ?
C3 C2 C4 C5 -178.07(16) . . . . ?
C2 C4 C5 C6 -1.0(2) . . . . ?
C1 N1 C6 N2 -174.72(13) . . . . ?
Cr1 N1 C6 N2 16.15(18) . . . . ?
C1 N1 C6 C5 6.0(2) . . . . ?
Cr1 N1 C6 C5 -163.12(11) . . . . ?
C8 N2 C6 N1 41.8(2) . . . . ?
C7 N2 C6 N1 -161.39(14) . . . . ?
C8 N2 C6 C5 -138.97(15) . . . . ?
C7 N2 C6 C5 17.9(2) . . . . ?
C4 C5 C6 N1 -3.7(2) . . . . ?
C4 C5 C6 N2 177.09(14) . . . . ?
C12 N3 C8 C9 -1.2(2) . . . . ?
Cr1 N3 C8 C9 175.24(11) . . . . ?
C12 N3 C8 N2 -179.90(13) . . . . ?
Cr1 N3 C8 N2 -3.41(18) . . . . ?
C6 N2 C8 N3 -49.3(2) . . . . ?
C7 N2 C8 N3 153.81(14) . . . . ?
C6 N2 C8 C9 132.03(15) . . . . ?
C7 N2 C8 C9 -24.9(2) . . . . ?
N3 C8 C9 C10 0.6(2) . . . . ?
N2 C8 C9 C10 179.26(14) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C9 C10 C11 C12 -1.6(2) . . . . ?
C8 N3 C12 C11 0.4(2) . . . . ?
Cr1 N3 C12 C11 -176.03(11) . . . . ?
C8 N3 C12 N4 179.80(13) . . . . ?
Cr1 N3 C12 N4 3.32(18) . . . . ?
C10 C11 C12 N3 0.9(2) . . . . ?
C10 C11 C12 N4 -178.40(14) . . . . ?
C14 N4 C12 N3 -54.5(2) . . . . ?
C13 N4 C12 N3 150.06(14) . . . . ?
C14 N4 C12 C11 124.84(16) . . . . ?
C13 N4 C12 C11 -30.6(2) . . . . ?
C19 N5 C14 N4 -176.03(13) . . . . ?
Cr1 N5 C14 N4 17.83(18) . . . . ?
C19 N5 C14 C15 4.9(2) . . . . ?
Cr1 N5 C14 C15 -161.23(12) . . . . ?
C12 N4 C14 N5 41.9(2) . . . . ?
C13 N4 C14 N5 -162.77(14) . . . . ?
C12 N4 C14 C15 -139.01(16) . . . . ?
C13 N4 C14 C15 16.3(2) . . . . ?
N5 C14 C15 C16 -2.1(2) . . . . ?
N4 C14 C15 C16 178.89(15) . . . . ?
C14 C15 C16 C17 -1.5(2) . . . . ?
C15 C16 C17 C19 2.2(2) . . . . ?
C15 C16 C17 C18 179.65(17) . . . . ?
C14 N5 C19 C17 -4.3(2) . . . . ?
Cr1 N5 C19 C17 161.96(12) . . . . ?
C16 C17 C19 N5 0.7(2) . . . . ?
C18 C17 C19 N5 -176.81(15) . . . . ?
C25 N6 C20 C21 -3.9(2) . . . . ?
Cr1 N6 C20 C21 162.69(12) . . . . ?
N6 C20 C21 C23 -2.6(2) . . . . ?
N6 C20 C21 C22 177.74(16) . . . . ?
C20 C21 C23 C24 5.0(2) . . . . ?
C22 C21 C23 C24 -175.34(17) . . . . ?
C21 C23 C24 C25 -1.1(2) . . . . ?
C20 N6 C25 N7 -172.85(14) . . . . ?
Cr1 N6 C25 N7 20.44(18) . . . . ?
C20 N6 C25 C24 8.0(2) . . . . ?
Cr1 N6 C25 C24 -158.69(12) . . . . ?
C27 N7 C25 N6 38.7(2) . . . . ?
C26 N7 C25 N6 -164.78(14) . . . . ?
C27 N7 C25 C24 -142.16(15) . . . . ?
C26 N7 C25 C24 14.3(2) . . . . ?
C23 C24 C25 N6 -5.6(2) . . . . ?
C23 C24 C25 N7 175.28(15) . . . . ?
C31 N8 C27 C28 -0.3(2) . . . . ?
Cr1 N8 C27 C28 -178.66(12) . . . . ?
C31 N8 C27 N7 -179.72(13) . . . . ?
Cr1 N8 C27 N7 1.87(19) . . . . ?
C25 N7 C27 N8 -52.0(2) . . . . ?
C26 N7 C27 N8 151.32(14) . . . . ?
C25 N7 C27 C28 128.55(16) . . . . ?
C26 N7 C27 C28 -28.2(2) . . . . ?
N8 C27 C28 C29 2.2(2) . . . . ?
N7 C27 C28 C29 -178.38(15) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C27 N8 C31 C30 -2.2(2) . . . . ?
Cr1 N8 C31 C30 176.18(12) . . . . ?
C27 N8 C31 N9 178.33(13) . . . . ?
Cr1 N8 C31 N9 -3.26(18) . . . . ?
C29 C30 C31 N8 2.7(2) . . . . ?
C29 C30 C31 N9 -177.85(15) . . . . ?
C33 N9 C31 N8 -52.2(2) . . . . ?
C32 N9 C31 N8 152.78(14) . . . . ?
C33 N9 C31 C30 128.38(16) . . . . ?
C32 N9 C31 C30 -26.7(2) . . . . ?
C38 N10 C33 C34 5.5(2) . . . . ?
Cr1 N10 C33 C34 -167.77(12) . . . . ?
C38 N10 C33 N9 -175.69(13) . . . . ?
Cr1 N10 C33 N9 11.06(18) . . . . ?
C31 N9 C33 N10 47.6(2) . . . . ?
C32 N9 C33 N10 -157.58(14) . . . . ?
C31 N9 C33 C34 -133.58(16) . . . . ?
C32 N9 C33 C34 21.2(2) . . . . ?
N10 C33 C34 C35 -3.2(2) . . . . ?
N9 C33 C34 C35 178.03(16) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C38 2.9(3) . . . . ?
C34 C35 C36 C37 -176.81(18) . . . . ?
C33 N10 C38 C36 -3.6(2) . . . . ?
Cr1 N10 C38 C36 169.58(12) . . . . ?
C35 C36 C38 N10 -0.6(2) . . . . ?
C37 C36 C38 N10 179.16(16) . . . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.060


# start Validation Reply Form
_vrf_CRYSS02_lst39               
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: There was no smaller crystal available. Cutting was also not possible.
;
_vrf_PLAT910_lst39               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Problem occured due to zero-beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_lst75
_database_code_depnum_ccdc_archive 'CCDC 2125021'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-10-14 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         ?
_chemical_formula_sum            'C81.41 H91.12 B3 Cr F12 N15.71'
_chemical_formula_weight         1602.05

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'
Cr Cr 0.3209 0.6236 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.594(3)
_cell_length_b                   22.072(4)
_cell_length_c                   29.472(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                90
_cell_volume                     8192(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    44117
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.41

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.221
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93294
_exptl_absorpt_correction_T_max  1.16277
_exptl_absorpt_process_details   
;
MULABS
R. H. Blessing, Acta Crystallogr. A 1995, 51, 33-38.
with PLATON
A. L. Spek, Acta Crystallogr. D 2009, 65, 148-155.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41297
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16030
_reflns_number_gt                13051
_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       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area X-Red 1.65.2.0 (STOE, 2020) 
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_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)+(0.0467P)²+7.3720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16030
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_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
Cr1 Cr 0.71534(2) 0.42655(2) 0.28859(2) 0.01510(8) Uani 1 1 d . . . . .
N1 N 0.61982(13) 0.48572(8) 0.25300(6) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.64857(13) 0.55824(8) 0.31061(6) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.80551(13) 0.49881(8) 0.30665(5) 0.0167(3) Uani 1 1 d . . . . .
N4 N 0.95889(13) 0.43650(8) 0.30381(6) 0.0191(4) Uani 1 1 d . . . . .
N5 N 0.81692(13) 0.37573(8) 0.32846(6) 0.0176(3) Uani 1 1 d . . . . .
N6 N 0.80214(13) 0.41344(8) 0.23052(6) 0.0180(3) Uani 1 1 d . . . . .
N7 N 0.79533(13) 0.30863(8) 0.24475(6) 0.0200(4) Uani 1 1 d . . . . .
N8 N 0.63300(13) 0.35207(8) 0.26947(6) 0.0180(3) Uani 1 1 d . . . . .
N9 N 0.47563(13) 0.39717(8) 0.29684(6) 0.0206(4) Uani 1 1 d . . . . .
N10 N 0.61672(13) 0.43051(8) 0.34374(6) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.57212(15) 0.46944(9) 0.21316(7) 0.0188(4) Uani 1 1 d . . . . .
H1 H 0.594188 0.432877 0.199082 0.023 Uiso 1 1 calc R U . . .
C2 C 0.49350(16) 0.50309(10) 0.19211(7) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.44583(17) 0.48641(10) 0.14717(7) 0.0227(4) Uani 1 1 d . . . . .
C4 C 0.51143(18) 0.48533(10) 0.10861(7) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.62877(18) 0.49912(13) 0.11174(8) 0.0334(5) Uani 1 1 d . . . . .
H5A H 0.656149 0.507599 0.081353 0.050 Uiso 1 1 calc R U . . .
H5B H 0.666267 0.464167 0.124650 0.050 Uiso 1 1 calc R U . . .
H5C H 0.640006 0.534546 0.131238 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4659(2) 0.47125(11) 0.06677(8) 0.0308(5) Uani 1 1 d . . . . .
H6 H 0.510149 0.470086 0.040808 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3589(2) 0.45887(12) 0.06147(8) 0.0344(6) Uani 1 1 d . . . . .
C8 C 0.3119(3) 0.44200(16) 0.01585(10) 0.0526(8) Uani 1 1 d . . . . .
H8A H 0.269954 0.475997 0.004052 0.079 Uiso 1 1 calc R U . . .
H8B H 0.266050 0.406433 0.019258 0.079 Uiso 1 1 calc R U . . .
H8C H 0.369215 0.432617 -0.005325 0.079 Uiso 1 1 calc R U . . .
C9 C 0.29530(19) 0.46187(12) 0.09968(8) 0.0333(5) Uani 1 1 d . . . . .
H9 H 0.221370 0.454238 0.096567 0.040 Uiso 1 1 calc R U . . .
C10 C 0.33645(18) 0.47571(11) 0.14249(8) 0.0262(5) Uani 1 1 d . . . . .
C11 C 0.25962(18) 0.47640(13) 0.18162(8) 0.0338(5) Uani 1 1 d . . . . .
H11A H 0.199897 0.503229 0.174325 0.051 Uiso 1 1 calc R U . . .
H11B H 0.295997 0.491139 0.208985 0.051 Uiso 1 1 calc R U . . .
H11C H 0.233153 0.435275 0.186944 0.051 Uiso 1 1 calc R U . . .
C12 C 0.46113(16) 0.55546(10) 0.21471(7) 0.0227(4) Uani 1 1 d . . . . .
H12 H 0.405011 0.579175 0.202339 0.027 Uiso 1 1 calc R U . . .
C13 C 0.50886(16) 0.57315(10) 0.25431(7) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.485694 0.608671 0.269514 0.025 Uiso 1 1 calc R U . . .
C14 C 0.59220(15) 0.53851(9) 0.27233(7) 0.0181(4) Uani 1 1 d . . . . .
C15 C 0.60063(17) 0.60822(10) 0.33647(7) 0.0221(4) Uani 1 1 d . . . . .
H15A H 0.607908 0.646096 0.319419 0.033 Uiso 1 1 calc R U . . .
H15B H 0.636887 0.612136 0.365861 0.033 Uiso 1 1 calc R U . . .
H15C H 0.525208 0.599690 0.341333 0.033 Uiso 1 1 calc R U . . .
C16 C 0.76018(16) 0.55417(9) 0.31302(7) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.82047(16) 0.60520(9) 0.32166(7) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.787436 0.643393 0.326198 0.026 Uiso 1 1 calc R U . . .
C18 C 0.92968(17) 0.59971(10) 0.32358(7) 0.0228(4) Uani 1 1 d . . . . .
H18 H 0.972355 0.634485 0.329038 0.027 Uiso 1 1 calc R U . . .
C19 C 0.97687(16) 0.54410(10) 0.31764(7) 0.0205(4) Uani 1 1 d . . . . .
H19 H 1.051935 0.540132 0.318953 0.025 Uiso 1 1 calc R U . . .
C20 C 0.91324(16) 0.49403(9) 0.30970(7) 0.0183(4) Uani 1 1 d . . . . .
C21 C 1.07110(16) 0.43497(10) 0.29020(8) 0.0227(4) Uani 1 1 d . . . . .
H21A H 1.088197 0.394788 0.278152 0.034 Uiso 1 1 calc R U . . .
H21B H 1.116381 0.443485 0.316626 0.034 Uiso 1 1 calc R U . . .
H21C H 1.083408 0.465636 0.266774 0.034 Uiso 1 1 calc R U . . .
C22 C 0.92227(16) 0.38622(9) 0.32778(7) 0.0181(4) Uani 1 1 d . . . . .
C23 C 0.99319(17) 0.34726(10) 0.35040(8) 0.0239(4) Uani 1 1 d . . . . .
H23 H 1.067666 0.352784 0.347616 0.029 Uiso 1 1 calc R U . . .
C24 C 0.95375(17) 0.30112(10) 0.37659(8) 0.0247(5) Uani 1 1 d . . . . .
H24 H 1.001290 0.275212 0.392542 0.030 Uiso 1 1 calc R U . . .
C25 C 0.84436(16) 0.29193(10) 0.37998(7) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.79780(16) 0.24715(10) 0.41230(7) 0.0219(4) Uani 1 1 d . . . . .
C27 C 0.75164(17) 0.19284(10) 0.39693(8) 0.0257(5) Uani 1 1 d . . . . .
C28 C 0.7493(2) 0.17633(11) 0.34739(8) 0.0323(5) Uani 1 1 d . . . . .
H28A H 0.692908 0.199218 0.331997 0.048 Uiso 1 1 calc R U . . .
H28B H 0.735559 0.132837 0.344172 0.048 Uiso 1 1 calc R U . . .
H28C H 0.817876 0.186198 0.333748 0.048 Uiso 1 1 calc R U . . .
C29 C 0.70654(19) 0.15377(11) 0.42841(8) 0.0300(5) Uani 1 1 d . . . . .
H29 H 0.675923 0.116851 0.418152 0.036 Uiso 1 1 calc R U . . .
C30 C 0.70502(19) 0.16721(12) 0.47429(8) 0.0321(5) Uani 1 1 d . . . . .
C31 C 0.6498(2) 0.12541(14) 0.50715(10) 0.0460(7) Uani 1 1 d . . . . .
H31A H 0.574470 0.136308 0.508850 0.069 Uiso 1 1 calc R U . . .
H31B H 0.682558 0.129364 0.537268 0.069 Uiso 1 1 calc R U . . .
H31C H 0.656456 0.083467 0.496657 0.069 Uiso 1 1 calc R U . . .
C32 C 0.75324(19) 0.22010(11) 0.48889(8) 0.0307(5) Uani 1 1 d . . . . .
H32 H 0.754272 0.229129 0.520408 0.037 Uiso 1 1 calc R U . . .
C33 C 0.80043(17) 0.26065(10) 0.45879(8) 0.0255(5) Uani 1 1 d . . . . .
C34 C 0.8528(2) 0.31751(11) 0.47645(8) 0.0324(5) Uani 1 1 d . . . . .
H34A H 0.929618 0.315022 0.471675 0.049 Uiso 1 1 calc R U . . .
H34B H 0.838613 0.321715 0.508950 0.049 Uiso 1 1 calc R U . . .
H34C H 0.824256 0.352733 0.460210 0.049 Uiso 1 1 calc R U . . .
C35 C 0.77961(16) 0.32964(9) 0.35462(7) 0.0197(4) Uani 1 1 d . . . . .
H35 H 0.705097 0.323099 0.355473 0.024 Uiso 1 1 calc R U . . .
C36 C 0.83555(16) 0.45995(9) 0.20393(7) 0.0190(4) Uani 1 1 d . . . . .
H36 H 0.801671 0.498173 0.207011 0.023 Uiso 1 1 calc R U . . .
C37 C 0.91583(16) 0.45453(10) 0.17280(7) 0.0219(4) Uani 1 1 d . . . . .
C38 C 0.93989(16) 0.50359(10) 0.13929(7) 0.0233(4) Uani 1 1 d . . . . .
C39 C 0.97451(17) 0.56139(10) 0.15304(7) 0.0243(5) Uani 1 1 d . . . . .
C40 C 0.99754(19) 0.57635(11) 0.20201(8) 0.0289(5) Uani 1 1 d . . . . .
H40A H 1.032422 0.615963 0.203909 0.043 Uiso 1 1 calc R U . . .
H40B H 1.044306 0.545314 0.215047 0.043 Uiso 1 1 calc R U . . .
H40C H 0.930864 0.577492 0.218919 0.043 Uiso 1 1 calc R U . . .
C41 C 0.98979(17) 0.60590(11) 0.12010(8) 0.0269(5) Uani 1 1 d . . . . .
H41 H 1.012552 0.645038 0.129417 0.032 Uiso 1 1 calc R U . . .
C42 C 0.97285(17) 0.59499(11) 0.07402(8) 0.0276(5) Uani 1 1 d . . . . .
C43 C 0.9870(2) 0.64446(12) 0.03937(8) 0.0355(6) Uani 1 1 d . . . . .
H43A H 0.966419 0.629304 0.009314 0.053 Uiso 1 1 calc R U . . .
H43B H 1.061606 0.657109 0.038952 0.053 Uiso 1 1 calc R U . . .
H43C H 0.942282 0.679153 0.047295 0.053 Uiso 1 1 calc R U . . .
C44 C 0.94201(17) 0.53686(11) 0.06139(7) 0.0267(5) Uani 1 1 d . . . . .
H44 H 0.931839 0.528165 0.030088 0.032 Uiso 1 1 calc R U . . .
C45 C 0.92553(17) 0.49103(11) 0.09287(8) 0.0259(5) Uani 1 1 d . . . . .
C46 C 0.8902(2) 0.42959(11) 0.07565(8) 0.0342(5) Uani 1 1 d . . . . .
H46A H 0.865240 0.433315 0.044192 0.051 Uiso 1 1 calc R U . . .
H46B H 0.832325 0.414409 0.094586 0.051 Uiso 1 1 calc R U . . .
H46C H 0.950024 0.401262 0.077015 0.051 Uiso 1 1 calc R U . . .
C47 C 0.96852(17) 0.39856(10) 0.17186(8) 0.0252(5) Uani 1 1 d . . . . .
H47 H 1.030248 0.394177 0.153823 0.030 Uiso 1 1 calc R U . . .
C48 C 0.93279(17) 0.35016(10) 0.19642(7) 0.0242(5) Uani 1 1 d . . . . .
H48 H 0.967979 0.312151 0.194903 0.029 Uiso 1 1 calc R U . . .
C49 C 0.84361(16) 0.35767(9) 0.22374(7) 0.0200(4) Uani 1 1 d . . . . .
C50 C 0.85372(18) 0.25098(10) 0.24356(8) 0.0258(5) Uani 1 1 d . . . . .
H50A H 0.856163 0.236019 0.212274 0.039 Uiso 1 1 calc R U . . .
H50B H 0.817699 0.221184 0.262697 0.039 Uiso 1 1 calc R U . . .
H50C H 0.926214 0.257312 0.254901 0.039 Uiso 1 1 calc R U . . .
C51 C 0.68397(16) 0.30513(9) 0.24928(7) 0.0204(4) Uani 1 1 d . . . . .
C52 C 0.62946(18) 0.25505(10) 0.23302(8) 0.0263(5) Uani 1 1 d . . . . .
H52 H 0.666355 0.221610 0.220357 0.032 Uiso 1 1 calc R U . . .
C53 C 0.52012(18) 0.25503(10) 0.23569(8) 0.0294(5) Uani 1 1 d . . . . .
H53 H 0.481127 0.221801 0.223647 0.035 Uiso 1 1 calc R U . . .
C54 C 0.46666(17) 0.30242(10) 0.25554(8) 0.0259(5) Uani 1 1 d . . . . .
H54 H 0.391301 0.302646 0.256756 0.031 Uiso 1 1 calc R U . . .
C55 C 0.52540(16) 0.34979(9) 0.27370(7) 0.0197(4) Uani 1 1 d . . . . .
C56 C 0.36091(16) 0.40442(11) 0.28815(8) 0.0266(5) Uani 1 1 d . . . . .
H56A H 0.346337 0.399246 0.255670 0.040 Uiso 1 1 calc R U . . .
H56B H 0.338504 0.444968 0.297655 0.040 Uiso 1 1 calc R U . . .
H56C H 0.321635 0.373852 0.305344 0.040 Uiso 1 1 calc R U . . .
C57 C 0.51295(16) 0.41761(9) 0.33892(7) 0.0195(4) Uani 1 1 d . . . . .
C58 C 0.44348(17) 0.42419(11) 0.37543(8) 0.0275(5) Uani 1 1 d . . . . .
H58 H 0.369417 0.417865 0.371326 0.033 Uiso 1 1 calc R U . . .
C59 C 0.48351(18) 0.43985(11) 0.41713(8) 0.0289(5) Uani 1 1 d . . . . .
H59 H 0.436624 0.444278 0.442013 0.035 Uiso 1 1 calc R U . . .
C60 C 0.59219(17) 0.44942(10) 0.42367(7) 0.0239(4) Uani 1 1 d . . . . .
C61 C 0.65521(16) 0.44529(9) 0.38563(7) 0.0200(4) Uani 1 1 d . . . . .
H61 H 0.729052 0.453139 0.388832 0.024 Uiso 1 1 calc R U . . .
C62 C 0.63910(17) 0.45911(11) 0.46972(7) 0.0250(5) Uani 1 1 d . . . . .
C63 C 0.63087(18) 0.41271(11) 0.50223(8) 0.0280(5) Uani 1 1 d . . . . .
C64 C 0.5746(2) 0.35384(12) 0.49191(9) 0.0380(6) Uani 1 1 d . . . . .
H64A H 0.498092 0.361209 0.489197 0.057 Uiso 1 1 calc R U . . .
H64B H 0.588095 0.324907 0.516507 0.057 Uiso 1 1 calc R U . . .
H64C H 0.601130 0.337195 0.463325 0.057 Uiso 1 1 calc R U . . .
C65 C 0.67849(19) 0.42095(12) 0.54451(8) 0.0322(5) Uani 1 1 d . . . . .
H65 H 0.672234 0.389859 0.566623 0.039 Uiso 1 1 calc R U . . .
C66 C 0.73466(18) 0.47287(12) 0.55548(8) 0.0305(5) Uani 1 1 d . . . . .
C67 C 0.7862(2) 0.48015(14) 0.60155(8) 0.0406(6) Uani 1 1 d . . . . .
H67A H 0.833336 0.445683 0.607463 0.061 Uiso 1 1 calc R U . . .
H67B H 0.731157 0.481704 0.624867 0.061 Uiso 1 1 calc R U . . .
H67C H 0.827443 0.517776 0.602242 0.061 Uiso 1 1 calc R U . . .
C68 C 0.74000(18) 0.51891(11) 0.52347(8) 0.0285(5) Uani 1 1 d . . . . .
H68 H 0.777654 0.554985 0.530693 0.034 Uiso 1 1 calc R U . . .
C69 C 0.69144(17) 0.51350(11) 0.48098(7) 0.0252(5) Uani 1 1 d . . . . .
C70 C 0.6916(2) 0.56684(11) 0.44910(8) 0.0313(5) Uani 1 1 d . . . . .
H70A H 0.738374 0.558262 0.423469 0.047 Uiso 1 1 calc R U . . .
H70B H 0.717224 0.602866 0.465247 0.047 Uiso 1 1 calc R U . . .
H70C H 0.619285 0.574110 0.437856 0.047 Uiso 1 1 calc R U . . .
F5 F 0.16291(10) 0.62754(6) 0.31208(5) 0.0327(3) Uani 1 1 d . . . . .
F6 F 0.26845(11) 0.62440(6) 0.24981(5) 0.0342(3) Uani 1 1 d . . . . .
F7 F 0.34051(10) 0.61861(7) 0.32061(5) 0.0384(3) Uani 1 1 d . . . . .
F8 F 0.24372(11) 0.53950(6) 0.29158(5) 0.0322(3) Uani 1 1 d . . . . .
B2 B 0.25357(19) 0.60201(12) 0.29344(9) 0.0244(5) Uani 1 1 d . . . . .
B3 B 0.1908(2) 0.27887(14) 0.19826(12) 0.0415(8) Uani 1 1 d D . . . .
F9 F 0.28297(12) 0.24414(7) 0.19531(7) 0.0571(5) Uani 1 1 d D . . . .
F10 F 0.2015(4) 0.3188(3) 0.2337(2) 0.0416(19) Uani 0.64(4) 1 d D . P A 5
F11 F 0.1742(5) 0.3110(4) 0.15851(15) 0.062(2) Uani 0.64(4) 1 d D . P A 5
F12 F 0.1062(6) 0.2406(5) 0.2074(5) 0.052(2) Uani 0.64(4) 1 d D . P A 5
F10A F 0.1844(16) 0.3195(8) 0.1634(7) 0.110(6) Uani 0.36(4) 1 d D U P A 6
F11A F 0.1039(12) 0.2437(9) 0.1919(11) 0.072(5) Uani 0.36(4) 1 d D U P A 6
F12A F 0.1925(17) 0.3129(11) 0.2362(7) 0.109(7) Uani 0.36(4) 1 d D U P A 6
F1 F 0.22723(13) 0.34523(10) 0.39044(7) 0.0624(5) Uani 1 1 d . . . . .
F2 F 0.30815(13) 0.32575(9) 0.45757(6) 0.0579(5) Uani 1 1 d . . . . .
F3 F 0.19056(13) 0.25847(8) 0.42675(6) 0.0539(4) Uani 1 1 d . . . . .
F4 F 0.13188(14) 0.34631(10) 0.45575(8) 0.0729(6) Uani 1 1 d . . . . .
B1 B 0.2148(2) 0.31922(15) 0.43284(12) 0.0397(7) Uani 1 1 d . . . . .
N100 N 0.27404(19) 0.10853(12) 0.29655(10) 0.0517(6) Uani 1 1 d . . . . .
C101 C 0.2513(2) 0.15555(14) 0.30723(10) 0.0418(6) Uani 1 1 d . . . . .
C102 C 0.2192(4) 0.21617(16) 0.32118(14) 0.0784(12) Uani 1 1 d . . . . .
H10A H 0.172123 0.233679 0.298011 0.118 Uiso 1 1 calc R U . . .
H10B H 0.282219 0.241789 0.324788 0.118 Uiso 1 1 calc R U . . .
H10C H 0.181517 0.213793 0.350104 0.118 Uiso 1 1 calc R U . . .
N200 N 0.4759(4) 0.28300(10) 0.59857(14) 0.0867(17) Uani 0.708(4) 1 d D . P B 1
C201 C 0.4510(3) 0.23548(9) 0.61010(12) 0.0622(14) Uani 0.708(4) 1 d D . P B 1
C202 C 0.4214(4) 0.17536(11) 0.62658(16) 0.0522(14) Uani 0.708(4) 1 d D . P B 1
H20A H 0.343926 0.171103 0.625604 0.078 Uiso 0.708(4) 1 calc R U P B 1
H20B H 0.446674 0.170338 0.657876 0.078 Uiso 0.708(4) 1 calc R U P B 1
H20C H 0.453663 0.144346 0.607296 0.078 Uiso 0.708(4) 1 calc R U P B 1
N600 N 0.3150(4) 0.84146(10) 0.35849(14) 0.0493(12) Uani 0.708(4) 1 d D . P B 1
C601 C 0.2902(3) 0.79415(8) 0.37055(10) 0.0470(11) Uani 0.708(4) 1 d D . P B 1
C602 C 0.2593(4) 0.73307(10) 0.38439(12) 0.0544(13) Uani 0.708(4) 1 d D . P B 1
H60A H 0.270950 0.704849 0.359245 0.082 Uiso 0.708(4) 1 calc R U P B 1
H60B H 0.184026 0.732852 0.392569 0.082 Uiso 0.708(4) 1 calc R U P B 1
H60C H 0.302221 0.720575 0.410640 0.082 Uiso 0.708(4) 1 calc R U P B 1
N60A N 0.6541(2) 0.1497(3) 0.6429(3) 0.045(3) Uani 0.292(4) 1 d D . P B 2
C61A C 0.57182(16) 0.1663(2) 0.6316(2) 0.051(3) Uani 0.292(4) 1 d D . P B 2
C62A C 0.4651(2) 0.1856(3) 0.6180(3) 0.103(8) Uani 0.292(4) 1 d D . P B 2
H62A H 0.417706 0.150372 0.617412 0.154 Uiso 0.292(4) 1 calc R U P B 2
H62B H 0.467643 0.203775 0.587677 0.154 Uiso 0.292(4) 1 calc R U P B 2
H62C H 0.438573 0.215437 0.639718 0.154 Uiso 0.292(4) 1 calc R U P B 2
N400 N 0.52196(19) 0.27786(12) 0.36565(9) 0.0490(6) Uani 1 1 d . . . . .
C401 C 0.4856(2) 0.24768(15) 0.39199(12) 0.0519(8) Uani 1 1 d . . . . .
C402 C 0.4400(3) 0.2088(2) 0.42678(18) 0.0990(18) Uani 1 1 d . . . . .
H40D H 0.363373 0.216005 0.428477 0.148 Uiso 1 1 calc R U . . .
H40E H 0.473082 0.217992 0.456185 0.148 Uiso 1 1 calc R U . . .
H40F H 0.453001 0.166270 0.419048 0.148 Uiso 1 1 calc R U . . .
N500 N 0.08349(16) 0.52467(8) 0.58342(7) 0.0409(5) Uani 1 1 d D . . . .
C501 C 0.05069(18) 0.48409(8) 0.56345(7) 0.0361(6) Uani 1 1 d D . . . .
C502 C 0.0097(2) 0.43169(9) 0.53853(8) 0.0441(7) Uani 1 1 d D . . . .
H50D H 0.058176 0.421671 0.513768 0.066 Uiso 1 1 calc R U . . .
H50E H -0.060567 0.441273 0.525976 0.066 Uiso 1 1 calc R U . . .
H50F H 0.004112 0.397010 0.559133 0.066 Uiso 1 1 calc R U . . .
N300 N 0.0112(11) 0.2908(7) 0.5808(4) 0.088(5) Uani 0.395(19) 1 d D U P C 3
C301 C 0.0915(10) 0.2714(10) 0.5697(8) 0.128(7) Uani 0.395(19) 1 d D U P C 3
C302 C 0.1875(9) 0.2429(7) 0.5520(5) 0.065(4) Uani 0.395(19) 1 d D U P C 3
H30A H 0.186554 0.244882 0.518816 0.097 Uiso 0.395(19) 1 calc R U P C 3
H30B H 0.190225 0.200479 0.561725 0.097 Uiso 0.395(19) 1 calc R U P C 3
H30C H 0.250181 0.264363 0.563700 0.097 Uiso 0.395(19) 1 calc R U P C 3
N30A N -0.0212(6) 0.2489(7) 0.5804(3) 0.119(4) Uani 0.605(19) 1 d D U P C 4
C31A C 0.0654(7) 0.2574(6) 0.5704(4) 0.099(4) Uani 0.605(19) 1 d D U P C 4
C32A C 0.1782(7) 0.2613(9) 0.5592(6) 0.142(6) Uani 0.605(19) 1 d D U P C 4
H32A H 0.210123 0.220872 0.561080 0.212 Uiso 0.605(19) 1 calc R U P C 4
H32B H 0.214026 0.288422 0.580752 0.212 Uiso 0.605(19) 1 calc R U P C 4
H32C H 0.185875 0.277166 0.528388 0.212 Uiso 0.605(19) 1 calc R U P C 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
Cr1 N8 2.0215(17) . ?
Cr1 N3 2.0268(17) . ?
Cr1 N10 2.0549(18) . ?
Cr1 N1 2.0577(17) . ?
Cr1 N6 2.0579(18) . ?
Cr1 N5 2.0623(18) . ?
N1 C14 1.344(3) . ?
N1 C1 1.363(3) . ?
N2 C14 1.398(3) . ?
N2 C16 1.410(3) . ?
N2 C15 1.473(3) . ?
N3 C16 1.362(3) . ?
N3 C20 1.363(3) . ?
N4 C22 1.396(3) . ?
N4 C20 1.405(3) . ?
N4 C21 1.472(3) . ?
N5 C22 1.347(3) . ?
N5 C35 1.362(3) . ?
N6 C49 1.353(3) . ?
N6 C36 1.360(3) . ?
N7 C49 1.389(3) . ?
N7 C51 1.412(3) . ?
N7 C50 1.470(3) . ?
N8 C51 1.358(3) . ?
N8 C55 1.363(3) . ?
N9 C57 1.398(3) . ?
N9 C55 1.399(3) . ?
N9 C56 1.474(3) . ?
N10 C57 1.344(3) . ?
N10 C61 1.362(3) . ?
C1 C2 1.381(3) . ?
C2 C12 1.397(3) . ?
C2 C3 1.496(3) . ?
C3 C10 1.403(3) . ?
C3 C4 1.410(3) . ?
C4 C6 1.391(3) . ?
C4 C5 1.511(3) . ?
C6 C7 1.384(4) . ?
C7 C9 1.388(4) . ?
C7 C8 1.511(4) . ?
C9 C10 1.394(3) . ?
C10 C11 1.511(3) . ?
C12 C13 1.366(3) . ?
C13 C14 1.400(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.375(3) . ?
C19 C20 1.384(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.373(3) . ?
C24 C25 1.397(3) . ?
C25 C35 1.381(3) . ?
C25 C26 1.495(3) . ?
C26 C33 1.403(3) . ?
C26 C27 1.406(3) . ?
C27 C29 1.391(3) . ?
C27 C28 1.505(3) . ?
C29 C30 1.384(4) . ?
C30 C32 1.383(4) . ?
C30 C31 1.511(3) . ?
C32 C33 1.396(3) . ?
C33 C34 1.509(3) . ?
C36 C37 1.376(3) . ?
C37 C47 1.403(3) . ?
C37 C38 1.498(3) . ?
C38 C45 1.406(3) . ?
C38 C39 1.407(3) . ?
C39 C41 1.395(3) . ?
C39 C40 1.507(3) . ?
C41 C42 1.394(3) . ?
C42 C44 1.391(3) . ?
C42 C43 1.507(3) . ?
C44 C45 1.389(3) . ?
C45 C46 1.514(3) . ?
C47 C48 1.368(3) . ?
C48 C49 1.397(3) . ?
C51 C52 1.385(3) . ?
C52 C53 1.380(3) . ?
C53 C54 1.377(3) . ?
C54 C55 1.386(3) . ?
C57 C58 1.399(3) . ?
C58 C59 1.369(3) . ?
C59 C60 1.397(3) . ?
C60 C61 1.382(3) . ?
C60 C62 1.491(3) . ?
C62 C63 1.407(3) . ?
C62 C69 1.408(3) . ?
C63 C65 1.391(3) . ?
C63 C64 1.510(4) . ?
C65 C66 1.384(4) . ?
C66 C68 1.389(3) . ?
C66 C67 1.509(3) . ?
C68 C69 1.395(3) . ?
C69 C70 1.506(3) . ?
F5 B2 1.390(3) . ?
F6 B2 1.391(3) . ?
F7 B2 1.400(3) . ?
F8 B2 1.386(3) . ?
B3 F12A 1.348(12) . ?
B3 F11A 1.353(12) . ?
B3 F10A 1.367(11) . ?
B3 F10 1.373(6) . ?
B3 F11 1.385(6) . ?
B3 F12 1.388(7) . ?
B3 F9 1.394(3) . ?
F1 B1 1.385(4) . ?
F2 B1 1.386(3) . ?
F3 B1 1.387(4) . ?
F4 B1 1.384(4) . ?
N100 C101 1.122(4) . ?
C101 C102 1.458(4) . ?
N200 C201 1.1470(19) . ?
C201 C202 1.462(2) . ?
N600 C601 1.1470(19) . ?
C601 C602 1.462(2) . ?
N60A C61A 1.1470(19) . ?
C61A C62A 1.462(2) . ?
N400 C401 1.123(4) . ?
C401 C402 1.458(5) . ?
N500 C501 1.1470(19) . ?
C501 C502 1.4621(19) . ?
N300 C301 1.147(2) . ?
C301 C302 1.462(2) . ?
N30A C31A 1.147(2) . ?
C31A C32A 1.463(2) . ?

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
N8 Cr1 N3 176.76(7) . . ?
N8 Cr1 N10 86.74(7) . . ?
N3 Cr1 N10 95.71(7) . . ?
N8 Cr1 N1 94.44(7) . . ?
N3 Cr1 N1 87.63(7) . . ?
N10 Cr1 N1 91.25(7) . . ?
N8 Cr1 N6 85.91(7) . . ?
N3 Cr1 N6 91.65(7) . . ?
N10 Cr1 N6 172.62(7) . . ?
N1 Cr1 N6 88.71(7) . . ?
N8 Cr1 N5 91.79(7) . . ?
N3 Cr1 N5 86.23(7) . . ?
N10 Cr1 N5 87.04(7) . . ?
N1 Cr1 N5 173.44(7) . . ?
N6 Cr1 N5 93.80(7) . . ?
C14 N1 C1 118.68(17) . . ?
C14 N1 Cr1 119.10(13) . . ?
C1 N1 Cr1 121.60(14) . . ?
C14 N2 C16 121.39(17) . . ?
C14 N2 C15 116.31(16) . . ?
C16 N2 C15 115.73(16) . . ?
C16 N3 C20 118.58(17) . . ?
C16 N3 Cr1 120.49(13) . . ?
C20 N3 Cr1 120.79(13) . . ?
C22 N4 C20 121.25(16) . . ?
C22 N4 C21 116.18(17) . . ?
C20 N4 C21 116.67(16) . . ?
C22 N5 C35 118.72(17) . . ?
C22 N5 Cr1 120.33(14) . . ?
C35 N5 Cr1 120.90(13) . . ?
C49 N6 C36 118.71(17) . . ?
C49 N6 Cr1 117.31(14) . . ?
C36 N6 Cr1 122.79(14) . . ?
C49 N7 C51 121.55(17) . . ?
C49 N7 C50 116.29(17) . . ?
C51 N7 C50 116.88(17) . . ?
C51 N8 C55 119.04(17) . . ?
C51 N8 Cr1 119.95(13) . . ?
C55 N8 Cr1 120.86(14) . . ?
C57 N9 C55 121.65(17) . . ?
C57 N9 C56 116.22(17) . . ?
C55 N9 C56 116.00(17) . . ?
C57 N10 C61 119.05(17) . . ?
C57 N10 Cr1 120.02(14) . . ?
C61 N10 Cr1 120.93(13) . . ?
N1 C1 C2 123.72(19) . . ?
C1 C2 C12 116.21(19) . . ?
C1 C2 C3 123.16(19) . . ?
C12 C2 C3 120.61(19) . . ?
C10 C3 C4 119.9(2) . . ?
C10 C3 C2 121.02(19) . . ?
C4 C3 C2 118.94(19) . . ?
C6 C4 C3 118.6(2) . . ?
C6 C4 C5 119.7(2) . . ?
C3 C4 C5 121.7(2) . . ?
C7 C6 C4 122.6(2) . . ?
C6 C7 C9 117.8(2) . . ?
C6 C7 C8 121.6(2) . . ?
C9 C7 C8 120.6(2) . . ?
C7 C9 C10 122.1(2) . . ?
C9 C10 C3 118.9(2) . . ?
C9 C10 C11 117.2(2) . . ?
C3 C10 C11 123.9(2) . . ?
C13 C12 C2 121.1(2) . . ?
C12 C13 C14 119.5(2) . . ?
N1 C14 N2 118.74(17) . . ?
N1 C14 C13 120.56(19) . . ?
N2 C14 C13 120.71(18) . . ?
N3 C16 C17 121.77(18) . . ?
N3 C16 N2 117.97(17) . . ?
C17 C16 N2 120.26(18) . . ?
C16 C17 C18 118.82(19) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 118.94(19) . . ?
N3 C20 C19 121.60(19) . . ?
N3 C20 N4 118.02(17) . . ?
C19 C20 N4 120.37(18) . . ?
N5 C22 N4 118.24(18) . . ?
N5 C22 C23 120.72(19) . . ?
N4 C22 C23 121.04(18) . . ?
C24 C23 C22 119.30(19) . . ?
C23 C24 C25 120.6(2) . . ?
C35 C25 C24 116.90(19) . . ?
C35 C25 C26 120.68(19) . . ?
C24 C25 C26 122.23(19) . . ?
C33 C26 C27 120.2(2) . . ?
C33 C26 C25 118.4(2) . . ?
C27 C26 C25 121.4(2) . . ?
C29 C27 C26 118.9(2) . . ?
C29 C27 C28 119.5(2) . . ?
C26 C27 C28 121.6(2) . . ?
C30 C29 C27 121.8(2) . . ?
C32 C30 C29 118.4(2) . . ?
C32 C30 C31 121.3(2) . . ?
C29 C30 C31 120.3(2) . . ?
C30 C32 C33 122.1(2) . . ?
C32 C33 C26 118.5(2) . . ?
C32 C33 C34 120.1(2) . . ?
C26 C33 C34 121.4(2) . . ?
N5 C35 C25 123.48(19) . . ?
N6 C36 C37 123.41(19) . . ?
C36 C37 C47 116.11(19) . . ?
C36 C37 C38 122.00(19) . . ?
C47 C37 C38 121.71(19) . . ?
C45 C38 C39 119.8(2) . . ?
C45 C38 C37 118.3(2) . . ?
C39 C38 C37 122.0(2) . . ?
C41 C39 C38 118.8(2) . . ?
C41 C39 C40 119.0(2) . . ?
C38 C39 C40 122.1(2) . . ?
C42 C41 C39 122.4(2) . . ?
C44 C42 C41 117.4(2) . . ?
C44 C42 C43 121.4(2) . . ?
C41 C42 C43 121.1(2) . . ?
C45 C44 C42 122.4(2) . . ?
C44 C45 C38 119.2(2) . . ?
C44 C45 C46 118.2(2) . . ?
C38 C45 C46 122.6(2) . . ?
C48 C47 C37 121.3(2) . . ?
C47 C48 C49 118.8(2) . . ?
N6 C49 N7 118.19(18) . . ?
N6 C49 C48 120.41(19) . . ?
N7 C49 C48 121.40(19) . . ?
N8 C51 C52 121.71(19) . . ?
N8 C51 N7 118.21(18) . . ?
C52 C51 N7 120.08(19) . . ?
C53 C52 C51 118.2(2) . . ?
C54 C53 C52 121.0(2) . . ?
C53 C54 C55 118.4(2) . . ?
N8 C55 C54 121.39(19) . . ?
N8 C55 N9 117.79(18) . . ?
C54 C55 N9 120.81(19) . . ?
N10 C57 N9 118.84(18) . . ?
N10 C57 C58 120.7(2) . . ?
N9 C57 C58 120.51(19) . . ?
C59 C58 C57 119.2(2) . . ?
C58 C59 C60 121.1(2) . . ?
C61 C60 C59 116.5(2) . . ?
C61 C60 C62 121.46(19) . . ?
C59 C60 C62 121.90(19) . . ?
N10 C61 C60 123.27(19) . . ?
C63 C62 C69 119.8(2) . . ?
C63 C62 C60 119.0(2) . . ?
C69 C62 C60 121.2(2) . . ?
C65 C63 C62 118.8(2) . . ?
C65 C63 C64 119.4(2) . . ?
C62 C63 C64 121.7(2) . . ?
C66 C65 C63 122.3(2) . . ?
C65 C66 C68 118.3(2) . . ?
C65 C66 C67 120.9(2) . . ?
C68 C66 C67 120.7(2) . . ?
C66 C68 C69 121.6(2) . . ?
C68 C69 C62 119.1(2) . . ?
C68 C69 C70 119.4(2) . . ?
C62 C69 C70 121.5(2) . . ?
F8 B2 F5 110.21(19) . . ?
F8 B2 F6 109.24(19) . . ?
F5 B2 F6 109.8(2) . . ?
F8 B2 F7 110.6(2) . . ?
F5 B2 F7 108.00(19) . . ?
F6 B2 F7 108.99(19) . . ?
F12A B3 F11A 116.3(12) . . ?
F12A B3 F10A 105.0(12) . . ?
F11A B3 F10A 103.2(11) . . ?
F10 B3 F11 109.1(5) . . ?
F10 B3 F12 108.3(6) . . ?
F11 B3 F12 111.4(6) . . ?
F12A B3 F9 110.5(9) . . ?
F11A B3 F9 110.4(9) . . ?
F10A B3 F9 111.0(7) . . ?
F10 B3 F9 108.9(3) . . ?
F11 B3 F9 110.5(4) . . ?
F12 B3 F9 108.5(5) . . ?
F4 B1 F1 110.6(3) . . ?
F4 B1 F2 109.8(2) . . ?
F1 B1 F2 109.3(2) . . ?
F4 B1 F3 108.3(2) . . ?
F1 B1 F3 108.1(2) . . ?
F2 B1 F3 110.7(3) . . ?
N100 C101 C102 178.6(3) . . ?
N200 C201 C202 177.7(4) . . ?
N600 C601 C602 178.1(3) . . ?
N60A C61A C62A 177.9(4) . . ?
N400 C401 C402 178.9(4) . . ?
N500 C501 C502 179.1(3) . . ?
N300 C301 C302 173.8(16) . . ?
N30A C31A C32A 173.6(12) . . ?

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
C14 N1 C1 C2 -2.6(3) . . . . ?
Cr1 N1 C1 C2 168.32(15) . . . . ?
N1 C1 C2 C12 -2.0(3) . . . . ?
N1 C1 C2 C3 176.66(19) . . . . ?
C1 C2 C3 C10 121.2(2) . . . . ?
C12 C2 C3 C10 -60.2(3) . . . . ?
C1 C2 C3 C4 -62.9(3) . . . . ?
C12 C2 C3 C4 115.7(2) . . . . ?
C10 C3 C4 C6 -2.4(3) . . . . ?
C2 C3 C4 C6 -178.4(2) . . . . ?
C10 C3 C4 C5 177.4(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C6 C7 0.7(4) . . . . ?
C5 C4 C6 C7 -179.2(2) . . . . ?
C4 C6 C7 C9 1.1(4) . . . . ?
C4 C6 C7 C8 -178.3(3) . . . . ?
C6 C7 C9 C10 -1.2(4) . . . . ?
C8 C7 C9 C10 178.3(3) . . . . ?
C7 C9 C10 C3 -0.6(4) . . . . ?
C7 C9 C10 C11 -178.8(2) . . . . ?
C4 C3 C10 C9 2.4(3) . . . . ?
C2 C3 C10 C9 178.3(2) . . . . ?
C4 C3 C10 C11 -179.5(2) . . . . ?
C2 C3 C10 C11 -3.6(3) . . . . ?
C1 C2 C12 C13 2.9(3) . . . . ?
C3 C2 C12 C13 -175.8(2) . . . . ?
C2 C12 C13 C14 0.6(3) . . . . ?
C1 N1 C14 N2 -173.54(17) . . . . ?
Cr1 N1 C14 N2 15.4(2) . . . . ?
C1 N1 C14 C13 6.2(3) . . . . ?
Cr1 N1 C14 C13 -164.92(15) . . . . ?
C16 N2 C14 N1 43.2(3) . . . . ?
C15 N2 C14 N1 -166.42(17) . . . . ?
C16 N2 C14 C13 -136.5(2) . . . . ?
C15 N2 C14 C13 13.9(3) . . . . ?
C12 C13 C14 N1 -5.3(3) . . . . ?
C12 C13 C14 N2 174.42(19) . . . . ?
C20 N3 C16 C17 1.1(3) . . . . ?
Cr1 N3 C16 C17 -174.59(15) . . . . ?
C20 N3 C16 N2 -178.82(17) . . . . ?
Cr1 N3 C16 N2 5.5(2) . . . . ?
C14 N2 C16 N3 -55.8(3) . . . . ?
C15 N2 C16 N3 153.72(18) . . . . ?
C14 N2 C16 C17 124.3(2) . . . . ?
C15 N2 C16 C17 -26.2(3) . . . . ?
N3 C16 C17 C18 0.4(3) . . . . ?
N2 C16 C17 C18 -179.70(19) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C16 N3 C20 C19 -2.1(3) . . . . ?
Cr1 N3 C20 C19 173.61(15) . . . . ?
C16 N3 C20 N4 178.97(17) . . . . ?
Cr1 N3 C20 N4 -5.4(2) . . . . ?
C18 C19 C20 N3 1.5(3) . . . . ?
C18 C19 C20 N4 -179.54(19) . . . . ?
C22 N4 C20 N3 -50.4(3) . . . . ?
C21 N4 C20 N3 157.70(18) . . . . ?
C22 N4 C20 C19 130.6(2) . . . . ?
C21 N4 C20 C19 -21.3(3) . . . . ?
C35 N5 C22 N4 -174.92(18) . . . . ?
Cr1 N5 C22 N4 7.5(2) . . . . ?
C35 N5 C22 C23 5.5(3) . . . . ?
Cr1 N5 C22 C23 -172.14(15) . . . . ?
C20 N4 C22 N5 48.8(3) . . . . ?
C21 N4 C22 N5 -159.16(18) . . . . ?
C20 N4 C22 C23 -131.6(2) . . . . ?
C21 N4 C22 C23 20.4(3) . . . . ?
N5 C22 C23 C24 -5.6(3) . . . . ?
N4 C22 C23 C24 174.8(2) . . . . ?
C22 C23 C24 C25 1.5(3) . . . . ?
C23 C24 C25 C35 2.4(3) . . . . ?
C23 C24 C25 C26 -172.6(2) . . . . ?
C35 C25 C26 C33 -102.8(2) . . . . ?
C24 C25 C26 C33 72.0(3) . . . . ?
C35 C25 C26 C27 76.8(3) . . . . ?
C24 C25 C26 C27 -108.5(3) . . . . ?
C33 C26 C27 C29 1.6(3) . . . . ?
C25 C26 C27 C29 -178.0(2) . . . . ?
C33 C26 C27 C28 -178.8(2) . . . . ?
C25 C26 C27 C28 1.6(3) . . . . ?
C26 C27 C29 C30 0.6(3) . . . . ?
C28 C27 C29 C30 -179.0(2) . . . . ?
C27 C29 C30 C32 -2.3(4) . . . . ?
C27 C29 C30 C31 176.5(2) . . . . ?
C29 C30 C32 C33 1.7(4) . . . . ?
C31 C30 C32 C33 -177.0(2) . . . . ?
C30 C32 C33 C26 0.5(3) . . . . ?
C30 C32 C33 C34 -179.5(2) . . . . ?
C27 C26 C33 C32 -2.1(3) . . . . ?
C25 C26 C33 C32 177.5(2) . . . . ?
C27 C26 C33 C34 177.8(2) . . . . ?
C25 C26 C33 C34 -2.6(3) . . . . ?
C22 N5 C35 C25 -1.4(3) . . . . ?
Cr1 N5 C35 C25 176.20(16) . . . . ?
C24 C25 C35 N5 -2.5(3) . . . . ?
C26 C25 C35 N5 172.50(19) . . . . ?
C49 N6 C36 C37 -5.5(3) . . . . ?
Cr1 N6 C36 C37 161.72(16) . . . . ?
N6 C36 C37 C47 -4.5(3) . . . . ?
N6 C36 C37 C38 170.71(19) . . . . ?
C36 C37 C38 C45 -115.8(2) . . . . ?
C47 C37 C38 C45 59.1(3) . . . . ?
C36 C37 C38 C39 63.2(3) . . . . ?
C47 C37 C38 C39 -121.8(2) . . . . ?
C45 C38 C39 C41 2.6(3) . . . . ?
C37 C38 C39 C41 -176.5(2) . . . . ?
C45 C38 C39 C40 -176.3(2) . . . . ?
C37 C38 C39 C40 4.7(3) . . . . ?
C38 C39 C41 C42 -0.6(3) . . . . ?
C40 C39 C41 C42 178.3(2) . . . . ?
C39 C41 C42 C44 -1.5(3) . . . . ?
C39 C41 C42 C43 178.3(2) . . . . ?
C41 C42 C44 C45 1.6(3) . . . . ?
C43 C42 C44 C45 -178.1(2) . . . . ?
C42 C44 C45 C38 0.3(3) . . . . ?
C42 C44 C45 C46 178.9(2) . . . . ?
C39 C38 C45 C44 -2.4(3) . . . . ?
C37 C38 C45 C44 176.6(2) . . . . ?
C39 C38 C45 C46 179.0(2) . . . . ?
C37 C38 C45 C46 -1.9(3) . . . . ?
C36 C37 C47 C48 8.0(3) . . . . ?
C38 C37 C47 C48 -167.2(2) . . . . ?
C37 C47 C48 C49 -1.7(3) . . . . ?
C36 N6 C49 N7 -167.99(18) . . . . ?
Cr1 N6 C49 N7 24.1(2) . . . . ?
C36 N6 C49 C48 12.2(3) . . . . ?
Cr1 N6 C49 C48 -155.69(16) . . . . ?
C51 N7 C49 N6 37.5(3) . . . . ?
C50 N7 C49 N6 -169.00(18) . . . . ?
C51 N7 C49 C48 -142.7(2) . . . . ?
C50 N7 C49 C48 10.8(3) . . . . ?
C47 C48 C49 N6 -8.7(3) . . . . ?
C47 C48 C49 N7 171.5(2) . . . . ?
C55 N8 C51 C52 -0.2(3) . . . . ?
Cr1 N8 C51 C52 -175.70(16) . . . . ?
C55 N8 C51 N7 179.28(18) . . . . ?
Cr1 N8 C51 N7 3.7(2) . . . . ?
C49 N7 C51 N8 -54.5(3) . . . . ?
C50 N7 C51 N8 152.14(19) . . . . ?
C49 N7 C51 C52 125.0(2) . . . . ?
C50 N7 C51 C52 -28.4(3) . . . . ?
N8 C51 C52 C53 3.2(3) . . . . ?
N7 C51 C52 C53 -176.2(2) . . . . ?
C51 C52 C53 C54 -2.4(4) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
C51 N8 C55 C54 -3.8(3) . . . . ?
Cr1 N8 C55 C54 171.70(16) . . . . ?
C51 N8 C55 N9 176.56(18) . . . . ?
Cr1 N8 C55 N9 -7.9(2) . . . . ?
C53 C54 C55 N8 4.5(3) . . . . ?
C53 C54 C55 N9 -175.9(2) . . . . ?
C57 N9 C55 N8 -48.0(3) . . . . ?
C56 N9 C55 N8 160.55(19) . . . . ?
C57 N9 C55 C54 132.3(2) . . . . ?
C56 N9 C55 C54 -19.1(3) . . . . ?
C61 N10 C57 N9 -174.27(18) . . . . ?
Cr1 N10 C57 N9 4.8(2) . . . . ?
C61 N10 C57 C58 5.4(3) . . . . ?
Cr1 N10 C57 C58 -175.52(16) . . . . ?
C55 N9 C57 N10 49.7(3) . . . . ?
C56 N9 C57 N10 -158.93(19) . . . . ?
C55 N9 C57 C58 -129.9(2) . . . . ?
C56 N9 C57 C58 21.4(3) . . . . ?
N10 C57 C58 C59 -4.6(3) . . . . ?
N9 C57 C58 C59 175.1(2) . . . . ?
C57 C58 C59 C60 0.1(4) . . . . ?
C58 C59 C60 C61 3.2(3) . . . . ?
C58 C59 C60 C62 -172.5(2) . . . . ?
C57 N10 C61 C60 -1.8(3) . . . . ?
Cr1 N10 C61 C60 179.06(16) . . . . ?
C59 C60 C61 N10 -2.4(3) . . . . ?
C62 C60 C61 N10 173.3(2) . . . . ?
C61 C60 C62 C63 -113.5(2) . . . . ?
C59 C60 C62 C63 62.0(3) . . . . ?
C61 C60 C62 C69 66.3(3) . . . . ?
C59 C60 C62 C69 -118.3(3) . . . . ?
C69 C62 C63 C65 -2.4(3) . . . . ?
C60 C62 C63 C65 177.4(2) . . . . ?
C69 C62 C63 C64 179.4(2) . . . . ?
C60 C62 C63 C64 -0.8(3) . . . . ?
C62 C63 C65 C66 -0.8(3) . . . . ?
C64 C63 C65 C66 177.5(2) . . . . ?
C63 C65 C66 C68 2.3(3) . . . . ?
C63 C65 C66 C67 -179.5(2) . . . . ?
C65 C66 C68 C69 -0.7(3) . . . . ?
C67 C66 C68 C69 -178.9(2) . . . . ?
C66 C68 C69 C62 -2.4(3) . . . . ?
C66 C68 C69 C70 174.7(2) . . . . ?
C63 C62 C69 C68 3.9(3) . . . . ?
C60 C62 C69 C68 -175.86(19) . . . . ?
C63 C62 C69 C70 -173.1(2) . . . . ?
C60 C62 C69 C70 7.1(3) . . . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.054


# start Validation Reply Form
_vrf_PLAT910_lst75               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Missing reflections below Theta(Min), due to zero-beam stop.
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# end Validation Reply Form
