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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_P17026
_database_code_depnum_ccdc_archive 'CCDC 1877648'
loop_
_audit_author_name
_audit_author_address
'Mike Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2018-11-07 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148.57 H175.16 B6 Cl5.16 Fe N10'
_chemical_formula_weight         2404.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   17.5522(6)
_cell_length_b                   21.2914(7)
_cell_length_c                   35.9929(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13450.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      76.43

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             5121
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.250
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4527
_exptl_absorpt_correction_T_max  0.5953
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            155470
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.411
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27477
_reflns_number_gt                18248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX3 v2016.5-0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT v8.37A (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.37A (Bruker-AXS, 2007)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1512P)²+15.9617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5356 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.392(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         27477
_refine_ls_number_parameters     2341
_refine_ls_number_restraints     8929
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2890
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77133(7) 0.48957(5) 0.62105(3) 0.0313(3) Uani 1 1 d D U . . .
C1 C 0.7586(4) 0.4816(4) 0.67349(19) 0.0363(16) Uani 1 1 d D . . A 1
N1 N 0.7497(3) 0.4824(3) 0.70570(15) 0.0388(15) Uani 1 1 d D . . A 1
B1 B 0.7415(5) 0.4931(5) 0.7484(2) 0.047(2) Uani 1 1 d D . . A 1
C111 C 0.7509(5) 0.4241(4) 0.7677(2) 0.053(2) Uani 1 1 d D . . A 1
C112 C 0.7776(8) 0.4131(6) 0.8027(3) 0.086(4) Uani 1 1 d D . . A 1
H112 H 0.7917 0.4481 0.8175 0.103 Uiso 1 1 calc R U . A 1
C113 C 0.7850(9) 0.3534(7) 0.8177(4) 0.109(6) Uani 1 1 d D . . A 1
H113 H 0.8068 0.3482 0.8417 0.130 Uiso 1 1 calc R U . A 1
C114 C 0.7608(9) 0.3014(7) 0.7979(4) 0.104(5) Uani 1 1 d D . . A 1
H114 H 0.7647 0.2605 0.8083 0.124 Uiso 1 1 calc R U . A 1
C115 C 0.7306(9) 0.3100(6) 0.7628(4) 0.099(5) Uani 1 1 d D . . A 1
H115 H 0.7134 0.2752 0.7486 0.119 Uiso 1 1 calc R U . A 1
C116 C 0.7262(8) 0.3712(5) 0.7487(3) 0.075(3) Uani 1 1 d D . . A 1
H116 H 0.7049 0.3768 0.7247 0.090 Uiso 1 1 calc R U . A 1
C121 C 0.6562(4) 0.5210(5) 0.7565(2) 0.053(2) Uani 1 1 d D . . A 1
C122 C 0.6367(6) 0.5419(7) 0.7919(2) 0.077(4) Uani 1 1 d D . . A 1
H122 H 0.6724 0.5365 0.8115 0.093 Uiso 1 1 calc R U . A 1
C123 C 0.5671(6) 0.5707(9) 0.7998(3) 0.099(5) Uani 1 1 d D . . A 1
H123 H 0.5564 0.5849 0.8243 0.119 Uiso 1 1 calc R U . A 1
C124 C 0.5141(6) 0.5784(7) 0.7721(3) 0.079(4) Uani 1 1 d D . . A 1
H124 H 0.4665 0.5977 0.7771 0.095 Uiso 1 1 calc R U . A 1
C125 C 0.5313(5) 0.5577(5) 0.7370(2) 0.058(3) Uani 1 1 d D . . A 1
H125 H 0.4950 0.5627 0.7176 0.070 Uiso 1 1 calc R U . A 1
C126 C 0.6011(4) 0.5296(5) 0.7293(2) 0.048(2) Uani 1 1 d D . . A 1
H126 H 0.6114 0.5158 0.7047 0.057 Uiso 1 1 calc R U . A 1
C131 C 0.8034(5) 0.5462(4) 0.7598(2) 0.046(2) Uani 1 1 d D . . A 1
C132 C 0.8234(8) 0.5626(6) 0.7961(3) 0.080(4) Uani 1 1 d D . . A 1
H132 H 0.8052 0.5371 0.8159 0.096 Uiso 1 1 calc R U . A 1
C133 C 0.8688(10) 0.6148(7) 0.8050(3) 0.099(5) Uani 1 1 d D . . A 1
H133 H 0.8799 0.6238 0.8303 0.118 Uiso 1 1 calc R U . A 1
C134 C 0.8972(7) 0.6525(6) 0.7779(3) 0.072(3) Uani 1 1 d D . . A 1
H134 H 0.9296 0.6868 0.7838 0.086 Uiso 1 1 calc R U . A 1
C135 C 0.8775(6) 0.6396(5) 0.7420(3) 0.059(2) Uani 1 1 d D . . A 1
H135 H 0.8944 0.6666 0.7226 0.071 Uiso 1 1 calc R U . A 1
C136 C 0.8330(5) 0.5871(4) 0.7332(2) 0.046(2) Uani 1 1 d D . . A 1
H136 H 0.8223 0.5789 0.7078 0.055 Uiso 1 1 calc R U . A 1
C2 C 0.7786(4) 0.5069(3) 0.5687(2) 0.0331(15) Uani 1 1 d . . . B 1
N2 N 0.7812(4) 0.5213(3) 0.53816(16) 0.0346(13) Uani 1 1 d . . . B 1
B2 B 0.7777(6) 0.5540(4) 0.4989(2) 0.0381(19) Uani 1 1 d . . . B 1
C211 C 0.8086(5) 0.5047(4) 0.4678(2) 0.0451(19) Uani 1 1 d . . . B 1
C212 C 0.7815(8) 0.5052(6) 0.4309(3) 0.079(4) Uani 1 1 d . . . B 1
H212 H 0.7378 0.5296 0.4250 0.095 Uiso 1 1 calc R U . B 1
C213 C 0.8169(12) 0.4711(9) 0.4032(3) 0.117(7) Uani 1 1 d . . . B 1
H213 H 0.7978 0.4731 0.3785 0.141 Uiso 1 1 calc R U . B 1
C214 C 0.8777(11) 0.4353(8) 0.4105(3) 0.104(6) Uani 1 1 d . . . B 1
H214 H 0.9003 0.4112 0.3912 0.125 Uiso 1 1 calc R U . B 1
C215 C 0.9081(8) 0.4333(7) 0.4462(3) 0.083(4) Uani 1 1 d . . . B 1
H215 H 0.9521 0.4089 0.4514 0.100 Uiso 1 1 calc R U . B 1
C216 C 0.8730(6) 0.4675(5) 0.4741(3) 0.056(2) Uani 1 1 d . . . B 1
H216 H 0.8935 0.4656 0.4985 0.067 Uiso 1 1 calc R U . B 1
C221 C 0.6899(5) 0.5765(4) 0.4926(2) 0.0403(18) Uani 1 1 d . . . B 1
C222 C 0.6731(6) 0.6200(5) 0.4644(3) 0.059(3) Uani 1 1 d . . . B 1
H222 H 0.7136 0.6368 0.4500 0.070 Uiso 1 1 calc R U . B 1
C223 C 0.5995(6) 0.6392(5) 0.4572(3) 0.064(3) Uani 1 1 d . . . B 1
H223 H 0.5902 0.6683 0.4377 0.077 Uiso 1 1 calc R U . B 1
C224 C 0.5395(6) 0.6166(5) 0.4777(3) 0.063(3) Uani 1 1 d . . . B 1
H224 H 0.4888 0.6295 0.4724 0.075 Uiso 1 1 calc R U . B 1
C225 C 0.5547(6) 0.5741(5) 0.5066(3) 0.058(2) Uani 1 1 d . . . B 1
H225 H 0.5143 0.5583 0.5215 0.069 Uiso 1 1 calc R U . B 1
C226 C 0.6292(5) 0.5554(4) 0.5131(2) 0.046(2) Uani 1 1 d . . . B 1
H226 H 0.6387 0.5266 0.5328 0.055 Uiso 1 1 calc R U . B 1
C231 C 0.8361(4) 0.6129(4) 0.5001(2) 0.0371(17) Uani 1 1 d . . . B 1
C232 C 0.8729(5) 0.6350(4) 0.4681(2) 0.0433(19) Uani 1 1 d . . . B 1
H232 H 0.8635 0.6144 0.4452 0.052 Uiso 1 1 calc R U . B 1
C233 C 0.9224(5) 0.6856(5) 0.4686(3) 0.051(2) Uani 1 1 d . . . B 1
H233 H 0.9460 0.6987 0.4461 0.061 Uiso 1 1 calc R U . B 1
C234 C 0.9383(5) 0.7176(5) 0.5014(3) 0.050(2) Uani 1 1 d . . . B 1
H234 H 0.9724 0.7522 0.5018 0.060 Uiso 1 1 calc R U . B 1
C235 C 0.9026(5) 0.6972(4) 0.5329(3) 0.047(2) Uani 1 1 d . . . B 1
H235 H 0.9127 0.7180 0.5557 0.057 Uiso 1 1 calc R U . B 1
C236 C 0.8521(5) 0.6471(4) 0.5327(2) 0.0387(17) Uani 1 1 d . . . B 1
H236 H 0.8275 0.6354 0.5552 0.046 Uiso 1 1 calc R U . B 1
C3 C 0.8800(4) 0.4892(4) 0.62502(19) 0.0347(15) Uani 1 1 d . . . C 1
N3 N 0.9461(4) 0.4845(3) 0.62540(17) 0.0354(13) Uani 1 1 d . . . C 1
B3 B 1.0355(5) 0.4843(5) 0.6226(3) 0.041(2) Uani 1 1 d . . . C 1
C311 C 1.0560(4) 0.4955(4) 0.5788(2) 0.0432(19) Uani 1 1 d . . . C 1
C312 C 1.1210(6) 0.4701(6) 0.5623(3) 0.067(3) Uani 1 1 d . . . C 1
H312 H 1.1547 0.4454 0.5769 0.080 Uiso 1 1 calc R U . C 1
C313 C 1.1378(7) 0.4801(8) 0.5247(3) 0.084(4) Uani 1 1 d . . . C 1
H313 H 1.1825 0.4623 0.5142 0.101 Uiso 1 1 calc R U . C 1
C314 C 1.0898(6) 0.5156(7) 0.5029(3) 0.080(4) Uani 1 1 d . . . C 1
H314 H 1.1011 0.5224 0.4774 0.096 Uiso 1 1 calc R U . C 1
C315 C 1.0265(6) 0.5404(7) 0.5184(3) 0.068(3) Uani 1 1 d . . . C 1
H315 H 0.9926 0.5643 0.5034 0.082 Uiso 1 1 calc R U . C 1
C316 C 1.0102(5) 0.5316(5) 0.5561(2) 0.049(2) Uani 1 1 d . . . C 1
H316 H 0.9663 0.5511 0.5663 0.059 Uiso 1 1 calc R U . C 1
C321 C 1.0665(5) 0.4156(4) 0.6369(2) 0.047(2) Uani 1 1 d . . . C 1
C322 C 1.1416(7) 0.4090(5) 0.6497(3) 0.068(3) Uani 1 1 d . . . C 1
H322 H 1.1744 0.4445 0.6499 0.081 Uiso 1 1 calc R U . C 1
C323 C 1.1693(9) 0.3502(6) 0.6622(4) 0.086(4) Uani 1 1 d . . . C 1
H323 H 1.2199 0.3469 0.6714 0.104 Uiso 1 1 calc R U . C 1
C324 C 1.1239(9) 0.2980(6) 0.6611(4) 0.090(4) Uani 1 1 d . . . C 1
H324 H 1.1434 0.2586 0.6689 0.108 Uiso 1 1 calc R U . C 1
C325 C 1.0490(9) 0.3028(5) 0.6486(4) 0.078(4) Uani 1 1 d . . . C 1
H325 H 1.0164 0.2672 0.6487 0.093 Uiso 1 1 calc R U . C 1
C326 C 1.0225(7) 0.3618(4) 0.6358(3) 0.058(3) Uani 1 1 d . . . C 1
H326 H 0.9723 0.3645 0.6260 0.070 Uiso 1 1 calc R U . C 1
C331 C 1.0663(4) 0.5396(4) 0.6500(2) 0.0380(17) Uani 1 1 d . . . C 1
C332 C 1.1399(5) 0.5645(4) 0.6456(3) 0.049(2) Uani 1 1 d . . . C 1
H332 H 1.1701 0.5511 0.6252 0.058 Uiso 1 1 calc R U . C 1
C333 C 1.1696(5) 0.6082(5) 0.6703(4) 0.066(3) Uani 1 1 d . . . C 1
H333 H 1.2196 0.6241 0.6664 0.079 Uiso 1 1 calc R U . C 1
C334 C 1.1285(6) 0.6290(5) 0.7002(3) 0.061(3) Uani 1 1 d . . . C 1
H334 H 1.1492 0.6588 0.7171 0.073 Uiso 1 1 calc R U . C 1
C335 C 1.0555(5) 0.6051(4) 0.7052(3) 0.048(2) Uani 1 1 d . . . C 1
H335 H 1.0257 0.6184 0.7257 0.058 Uiso 1 1 calc R U . C 1
C336 C 1.0263(5) 0.5621(4) 0.6802(2) 0.0388(17) Uani 1 1 d . . . C 1
H336 H 0.9760 0.5471 0.6841 0.047 Uiso 1 1 calc R U . C 1
C4 C 0.7675(4) 0.5783(4) 0.62836(18) 0.0334(16) Uani 1 1 d . . . D 1
N4 N 0.7647(4) 0.6325(3) 0.63279(16) 0.0332(13) Uani 1 1 d . . . D 1
B4 B 0.7668(5) 0.7050(4) 0.6383(2) 0.0350(17) Uani 1 1 d . . . D 1
C411 C 0.8546(4) 0.7280(4) 0.6317(2) 0.0336(16) Uani 1 1 d . . . D 1
C412 C 0.8738(5) 0.7894(4) 0.6210(2) 0.0373(16) Uani 1 1 d . . . D 1
H412 H 0.8337 0.8183 0.6161 0.045 Uiso 1 1 calc R U . D 1
C413 C 0.9481(5) 0.8100(4) 0.6172(2) 0.0432(18) Uani 1 1 d . . . D 1
H413 H 0.9584 0.8518 0.6096 0.052 Uiso 1 1 calc R U . D 1
C414 C 1.0076(5) 0.7690(4) 0.6246(3) 0.048(2) Uani 1 1 d . . . D 1
H414 H 1.0589 0.7830 0.6228 0.057 Uiso 1 1 calc R U . D 1
C415 C 0.9916(5) 0.7077(4) 0.6345(2) 0.045(2) Uani 1 1 d . . . D 1
H415 H 1.0319 0.6788 0.6387 0.054 Uiso 1 1 calc R U . D 1
C416 C 0.9168(4) 0.6885(4) 0.6381(2) 0.0396(18) Uani 1 1 d . . . D 1
H416 H 0.9071 0.6463 0.6453 0.048 Uiso 1 1 calc R U . D 1
C421 C 0.7394(4) 0.7189(4) 0.6810(2) 0.0399(17) Uani 1 1 d . . . D 1
C422 C 0.7629(5) 0.7730(5) 0.7000(3) 0.053(2) Uani 1 1 d . . . D 1
H422 H 0.7957 0.8021 0.6879 0.064 Uiso 1 1 calc R U . D 1
C423 C 0.7392(6) 0.7851(6) 0.7362(3) 0.069(3) Uani 1 1 d . . . D 1
H423 H 0.7558 0.8223 0.7483 0.083 Uiso 1 1 calc R U . D 1
C424 C 0.6930(7) 0.7448(6) 0.7545(3) 0.073(3) Uani 1 1 d . . . D 1
H424 H 0.6782 0.7529 0.7794 0.087 Uiso 1 1 calc R U . D 1
C425 C 0.6672(7) 0.6908(6) 0.7359(3) 0.067(3) Uani 1 1 d . . . D 1
H425 H 0.6342 0.6621 0.7480 0.080 Uiso 1 1 calc R U . D 1
C426 C 0.6905(5) 0.6799(5) 0.6996(3) 0.051(2) Uani 1 1 d . . . D 1
H426 H 0.6717 0.6437 0.6871 0.062 Uiso 1 1 calc R U . D 1
C431 C 0.7078(4) 0.7368(4) 0.6089(2) 0.0390(18) Uani 1 1 d . . . D 1
C432 C 0.6882(5) 0.8004(4) 0.6113(3) 0.049(2) Uani 1 1 d . . . D 1
H432 H 0.7072 0.8247 0.6314 0.059 Uiso 1 1 calc R U . D 1
C433 C 0.6415(6) 0.8293(5) 0.5850(3) 0.059(3) Uani 1 1 d . . . D 1
H433 H 0.6306 0.8728 0.5870 0.070 Uiso 1 1 calc R U . D 1
C434 C 0.6110(6) 0.7951(6) 0.5560(3) 0.068(3) Uani 1 1 d . . . D 1
H434 H 0.5792 0.8149 0.5382 0.082 Uiso 1 1 calc R U . D 1
C435 C 0.6272(6) 0.7320(6) 0.5532(3) 0.062(3) Uani 1 1 d . . . D 1
H435 H 0.6055 0.7078 0.5337 0.074 Uiso 1 1 calc R U . D 1
C436 C 0.6754(5) 0.7037(5) 0.5789(2) 0.048(2) Uani 1 1 d . . . D 1
H436 H 0.6870 0.6603 0.5761 0.057 Uiso 1 1 calc R U . D 1
C5 C 0.6629(9) 0.483(4) 0.6192(15) 0.030(5) Uani 0.497(12) 1 d D U P A 1
N5 N 0.5962(9) 0.4795(16) 0.6157(11) 0.038(4) Uani 0.503(12) 1 d D U P A 1
B5 B 0.5087(10) 0.4661(10) 0.6209(6) 0.043(3) Uani 0.503(12) 1 d D U P A 1
C511 C 0.4716(15) 0.5270(10) 0.6405(8) 0.050(4) Uani 0.503(12) 1 d D U P A 1
C512 C 0.4042(15) 0.5219(11) 0.6609(8) 0.058(5) Uani 0.503(12) 1 d D U P A 1
H512 H 0.3824 0.4815 0.6646 0.070 Uiso 0.503(12) 1 calc R U P A 1
C513 C 0.3679(15) 0.5739(11) 0.6761(8) 0.066(5) Uani 0.503(12) 1 d D U P A 1
H513 H 0.3231 0.5688 0.6905 0.079 Uiso 0.503(12) 1 calc R U P A 1
C514 C 0.3972(16) 0.6327(11) 0.6699(9) 0.066(5) Uani 0.503(12) 1 d D U P A 1
H514 H 0.3708 0.6686 0.6788 0.079 Uiso 0.503(12) 1 calc R U P A 1
C515 C 0.4649(19) 0.6399(12) 0.6510(11) 0.068(5) Uani 0.503(12) 1 d D U P A 1
H515 H 0.4859 0.6805 0.6473 0.081 Uiso 0.503(12) 1 calc R U P A 1
C516 C 0.5026(19) 0.5863(11) 0.6372(12) 0.058(5) Uani 0.503(12) 1 d D U P A 1
H516 H 0.5505 0.5912 0.6253 0.069 Uiso 0.503(12) 1 calc R U P A 1
C521 C 0.4680(12) 0.4563(14) 0.5805(5) 0.047(4) Uani 0.503(12) 1 d D U P A 1
C522 C 0.3903(11) 0.4664(13) 0.5746(6) 0.055(5) Uani 0.503(12) 1 d D U P A 1
H522 H 0.3601 0.4814 0.5946 0.066 Uiso 0.503(12) 1 calc R U P A 1
C523 C 0.3552(13) 0.4550(13) 0.5401(6) 0.068(5) Uani 0.503(12) 1 d D U P A 1
H523 H 0.3021 0.4620 0.5370 0.081 Uiso 0.503(12) 1 calc R U P A 1
C524 C 0.3980(13) 0.4339(14) 0.5112(6) 0.070(5) Uani 0.503(12) 1 d D U P A 1
H524 H 0.3754 0.4287 0.4874 0.084 Uiso 0.503(12) 1 calc R U P A 1
C525 C 0.4733(13) 0.4201(14) 0.5160(6) 0.065(5) Uani 0.503(12) 1 d D U P A 1
H525 H 0.5027 0.4030 0.4963 0.077 Uiso 0.503(12) 1 calc R U P A 1
C526 C 0.5063(13) 0.4319(14) 0.5508(6) 0.053(4) Uani 0.503(12) 1 d D U P A 1
H526 H 0.5588 0.4222 0.5539 0.064 Uiso 0.503(12) 1 calc R U P A 1
C531 C 0.4987(13) 0.4012(10) 0.6443(7) 0.051(4) Uani 0.503(12) 1 d D U P A 1
C532 C 0.4309(14) 0.3672(11) 0.6442(7) 0.061(5) Uani 0.503(12) 1 d D U P A 1
H532 H 0.3891 0.3837 0.6305 0.073 Uiso 0.503(12) 1 calc R U P A 1
C533 C 0.4207(15) 0.3107(12) 0.6629(9) 0.073(6) Uani 0.503(12) 1 d D U P A 1
H533 H 0.3734 0.2891 0.6616 0.088 Uiso 0.503(12) 1 calc R U P A 1
C534 C 0.4804(16) 0.2865(14) 0.6834(9) 0.074(6) Uani 0.503(12) 1 d D U P A 1
H534 H 0.4748 0.2478 0.6963 0.089 Uiso 0.503(12) 1 calc R U P A 1
C535 C 0.5481(16) 0.3190(14) 0.6849(9) 0.065(6) Uani 0.503(12) 1 d D U P A 1
H535 H 0.5894 0.3027 0.6990 0.078 Uiso 0.503(12) 1 calc R U P A 1
C536 C 0.5567(16) 0.3756(14) 0.6658(10) 0.055(6) Uani 0.503(12) 1 d D U P A 1
H536 H 0.6038 0.3973 0.6676 0.066 Uiso 0.503(12) 1 calc R U P A 1
C5E C 0.6652(10) 0.483(4) 0.6139(15) 0.034(6) Uani 0.497(12) 1 d D U P A 2
N5E N 0.6004(9) 0.4713(18) 0.6147(12) 0.043(5) Uani 0.497(12) 1 d D U P A 2
B5E B 0.5135(11) 0.4547(10) 0.6168(6) 0.050(4) Uani 0.497(12) 1 d D U P A 2
C11E C 0.4709(14) 0.5115(10) 0.6382(8) 0.050(4) Uani 0.497(12) 1 d D U P A 2
C12E C 0.4017(15) 0.5011(11) 0.6560(9) 0.061(5) Uani 0.497(12) 1 d D U P A 2
H12E H 0.3813 0.4598 0.6566 0.073 Uiso 0.497(12) 1 calc R U P A 2
C13E C 0.3612(15) 0.5496(11) 0.6730(9) 0.065(5) Uani 0.497(12) 1 d D U P A 2
H13E H 0.3155 0.5405 0.6861 0.079 Uiso 0.497(12) 1 calc R U P A 2
C14E C 0.3871(15) 0.6103(11) 0.6709(9) 0.063(5) Uani 0.497(12) 1 d D U P A 2
H14E H 0.3578 0.6435 0.6813 0.075 Uiso 0.497(12) 1 calc R U P A 2
C15E C 0.4551(17) 0.6230(11) 0.6538(10) 0.059(5) Uani 0.497(12) 1 d D U P A 2
H15E H 0.4749 0.6645 0.6532 0.071 Uiso 0.497(12) 1 calc R U P A 2
C16E C 0.4951(18) 0.5732(11) 0.6371(10) 0.051(4) Uani 0.497(12) 1 d D U P A 2
H16E H 0.5412 0.5824 0.6243 0.061 Uiso 0.497(12) 1 calc R U P A 2
C21E C 0.4834(12) 0.4495(14) 0.5742(6) 0.050(4) Uani 0.497(12) 1 d D U P A 2
C22E C 0.4121(12) 0.4695(12) 0.5625(6) 0.055(4) Uani 0.497(12) 1 d D U P A 2
H22E H 0.3799 0.4903 0.5798 0.066 Uiso 0.497(12) 1 calc R U P A 2
C23E C 0.3857(13) 0.4603(13) 0.5261(6) 0.062(5) Uani 0.497(12) 1 d D U P A 2
H23E H 0.3345 0.4701 0.5198 0.075 Uiso 0.497(12) 1 calc R U P A 2
C24E C 0.4345(13) 0.4369(12) 0.4998(6) 0.067(5) Uani 0.497(12) 1 d D U P A 2
H24E H 0.4196 0.4358 0.4744 0.081 Uiso 0.497(12) 1 calc R U P A 2
C25E C 0.5049(13) 0.4152(14) 0.5103(6) 0.065(5) Uani 0.497(12) 1 d D U P A 2
H25E H 0.5369 0.3951 0.4926 0.078 Uiso 0.497(12) 1 calc R U P A 2
C26E C 0.5294(13) 0.4227(15) 0.5469(6) 0.056(5) Uani 0.497(12) 1 d D U P A 2
H26E H 0.5791 0.4089 0.5535 0.067 Uiso 0.497(12) 1 calc R U P A 2
C31E C 0.5104(15) 0.3864(11) 0.6377(8) 0.059(5) Uani 0.497(12) 1 d D U P A 2
C32E C 0.4461(16) 0.3485(12) 0.6351(9) 0.073(6) Uani 0.497(12) 1 d D U P A 2
H32E H 0.4050 0.3616 0.6198 0.087 Uiso 0.497(12) 1 calc R U P A 2
C33E C 0.4403(16) 0.2914(13) 0.6545(10) 0.083(7) Uani 0.497(12) 1 d D U P A 2
H33E H 0.3949 0.2671 0.6534 0.100 Uiso 0.497(12) 1 calc R U P A 2
C34E C 0.5019(17) 0.2714(15) 0.6751(10) 0.082(7) Uani 0.497(12) 1 d D U P A 2
H34E H 0.4993 0.2321 0.6876 0.099 Uiso 0.497(12) 1 calc R U P A 2
C35E C 0.5665(17) 0.3066(15) 0.6780(10) 0.072(7) Uani 0.497(12) 1 d D U P A 2
H35E H 0.6091 0.2917 0.6917 0.087 Uiso 0.497(12) 1 calc R U P A 2
C36E C 0.5689(17) 0.3653(15) 0.6603(11) 0.063(6) Uani 0.497(12) 1 d D U P A 2
H36E H 0.6121 0.3914 0.6639 0.075 Uiso 0.497(12) 1 calc R U P A 2
C6 C 0.7735(18) 0.4029(7) 0.6141(15) 0.038(5) Uani 0.607(10) 1 d D U P A 1
N6 N 0.7798(12) 0.3488(6) 0.6097(7) 0.045(4) Uani 0.607(10) 1 d D U P A 1
B6 B 0.7921(9) 0.2790(7) 0.5991(4) 0.055(3) Uani 0.607(10) 1 d D U P A 1
C611 C 0.7068(9) 0.2481(6) 0.5942(5) 0.061(3) Uani 0.607(10) 1 d D U P A 1
C612 C 0.6409(9) 0.2854(7) 0.5930(5) 0.059(4) Uani 0.607(10) 1 d D U P A 1
H612 H 0.6457 0.3298 0.5940 0.070 Uiso 0.607(10) 1 calc R U P A 1
C613 C 0.5683(10) 0.2586(8) 0.5903(6) 0.073(4) Uani 0.607(10) 1 d D U P A 1
H613 H 0.5246 0.2849 0.5892 0.087 Uiso 0.607(10) 1 calc R U P A 1
C614 C 0.5601(12) 0.1943(8) 0.5891(7) 0.087(5) Uani 0.607(10) 1 d D U P A 1
H614 H 0.5107 0.1763 0.5875 0.105 Uiso 0.607(10) 1 calc R U P A 1
C615 C 0.6226(11) 0.1567(9) 0.5903(8) 0.097(5) Uani 0.607(10) 1 d D U P A 1
H615 H 0.6170 0.1124 0.5893 0.116 Uiso 0.607(10) 1 calc R U P A 1
C616 C 0.6957(11) 0.1837(7) 0.5932(7) 0.086(4) Uani 0.607(10) 1 d D U P A 1
H616 H 0.7388 0.1568 0.5946 0.103 Uiso 0.607(10) 1 calc R U P A 1
C621 C 0.8472(11) 0.2795(7) 0.5627(5) 0.065(4) Uani 0.607(10) 1 d D U P A 1
C622 C 0.8543(14) 0.2280(8) 0.5391(5) 0.083(5) Uani 0.607(10) 1 d D U P A 1
H622 H 0.8225 0.1926 0.5430 0.100 Uiso 0.607(10) 1 calc R U P A 1
C623 C 0.9065(15) 0.2268(10) 0.5100(6) 0.100(5) Uani 0.607(10) 1 d D U P A 1
H623 H 0.9122 0.1895 0.4958 0.120 Uiso 0.607(10) 1 calc R U P A 1
C624 C 0.9499(16) 0.2784(10) 0.5014(7) 0.098(5) Uani 0.607(10) 1 d D U P A 1
H624 H 0.9836 0.2777 0.4807 0.117 Uiso 0.607(10) 1 calc R U P A 1
C625 C 0.9434(14) 0.3306(10) 0.5231(6) 0.085(5) Uani 0.607(10) 1 d D U P A 1
H625 H 0.9735 0.3666 0.5180 0.102 Uiso 0.607(10) 1 calc R U P A 1
C626 C 0.8924(13) 0.3311(9) 0.5530(6) 0.073(5) Uani 0.607(10) 1 d D U P A 1
H626 H 0.8882 0.3683 0.5674 0.087 Uiso 0.607(10) 1 calc R U P A 1
C631 C 0.8346(11) 0.2445(8) 0.6341(4) 0.053(4) Uani 0.607(10) 1 d D U P A 1
C632 C 0.8757(11) 0.1897(8) 0.6291(5) 0.052(4) Uani 0.607(10) 1 d D U P A 1
H632 H 0.8810 0.1727 0.6048 0.063 Uiso 0.607(10) 1 calc R U P A 1
C633 C 0.9101(14) 0.1584(10) 0.6594(5) 0.060(4) Uani 0.607(10) 1 d D U P A 1
H633 H 0.9398 0.1217 0.6556 0.072 Uiso 0.607(10) 1 calc R U P A 1
C634 C 0.8995(14) 0.1823(10) 0.6948(5) 0.058(5) Uani 0.607(10) 1 d D U P A 1
H634 H 0.9203 0.1606 0.7156 0.069 Uiso 0.607(10) 1 calc R U P A 1
C635 C 0.8596(15) 0.2367(11) 0.7002(5) 0.059(5) Uani 0.607(10) 1 d D U P A 1
H635 H 0.8539 0.2533 0.7246 0.070 Uiso 0.607(10) 1 calc R U P A 1
C636 C 0.8274(15) 0.2677(10) 0.6700(5) 0.053(4) Uani 0.607(10) 1 d D U P A 1
H636 H 0.7999 0.3055 0.6740 0.064 Uiso 0.607(10) 1 calc R U P A 1
C6F C 0.788(3) 0.4017(10) 0.612(2) 0.037(6) Uani 0.393(10) 1 d D U P A 2
N6F N 0.796(2) 0.3479(8) 0.6044(10) 0.044(5) Uani 0.393(10) 1 d D U P A 2
B6F B 0.8216(11) 0.2801(9) 0.5916(6) 0.053(4) Uani 0.393(10) 1 d D U P A 2
C11F C 0.7441(13) 0.2433(10) 0.5791(8) 0.071(5) Uani 0.393(10) 1 d D U P A 2
C12F C 0.6723(13) 0.2701(13) 0.5815(11) 0.080(5) Uani 0.393(10) 1 d D U P A 2
H12F H 0.6685 0.3118 0.5907 0.096 Uiso 0.393(10) 1 calc R U P A 2
C13F C 0.6054(15) 0.2398(13) 0.5712(11) 0.090(5) Uani 0.393(10) 1 d D U P A 2
H13F H 0.5575 0.2604 0.5727 0.108 Uiso 0.393(10) 1 calc R U P A 2
C14F C 0.6109(17) 0.1790(13) 0.5588(12) 0.100(6) Uani 0.393(10) 1 d D U P A 2
H14F H 0.5669 0.1593 0.5488 0.120 Uiso 0.393(10) 1 calc R U P A 2
C15F C 0.6778(16) 0.1457(12) 0.5604(12) 0.101(6) Uani 0.393(10) 1 d D U P A 2
H15F H 0.6796 0.1018 0.5555 0.121 Uiso 0.393(10) 1 calc R U P A 2
C16F C 0.7434(16) 0.1798(10) 0.5697(9) 0.081(6) Uani 0.393(10) 1 d D U P A 2
H16F H 0.7907 0.1581 0.5697 0.097 Uiso 0.393(10) 1 calc R U P A 2
C21F C 0.8807(15) 0.2906(11) 0.5572(7) 0.061(4) Uani 0.393(10) 1 d D U P A 2
C22F C 0.9042(18) 0.2427(11) 0.5332(7) 0.073(5) Uani 0.393(10) 1 d D U P A 2
H22F H 0.8811 0.2026 0.5358 0.087 Uiso 0.393(10) 1 calc R U P A 2
C23F C 0.959(2) 0.2500(13) 0.5057(9) 0.083(6) Uani 0.393(10) 1 d D U P A 2
H23F H 0.9705 0.2167 0.4890 0.100 Uiso 0.393(10) 1 calc R U P A 2
C24F C 0.9971(19) 0.3071(11) 0.5032(8) 0.077(6) Uani 0.393(10) 1 d D U P A 2
H24F H 1.0367 0.3127 0.4855 0.092 Uiso 0.393(10) 1 calc R U P A 2
C25F C 0.9770(18) 0.3552(12) 0.5265(8) 0.073(6) Uani 0.393(10) 1 d D U P A 2
H25F H 1.0010 0.3950 0.5238 0.088 Uiso 0.393(10) 1 calc R U P A 2
C26F C 0.9215(17) 0.3470(11) 0.5542(8) 0.059(5) Uani 0.393(10) 1 d D U P A 2
H26F H 0.9115 0.3801 0.5712 0.071 Uiso 0.393(10) 1 calc R U P A 2
C31F C 0.8602(16) 0.2428(12) 0.6267(6) 0.052(5) Uani 0.393(10) 1 d D U P A 2
C32F C 0.9068(17) 0.1910(12) 0.6210(7) 0.057(5) Uani 0.393(10) 1 d D U P A 2
H32F H 0.9229 0.1813 0.5964 0.068 Uiso 0.393(10) 1 calc R U P A 2
C33F C 0.931(2) 0.1525(16) 0.6503(7) 0.061(6) Uani 0.393(10) 1 d D U P A 2
H33F H 0.9570 0.1144 0.6453 0.073 Uiso 0.393(10) 1 calc R U P A 2
C34F C 0.916(2) 0.1701(16) 0.6861(8) 0.056(6) Uani 0.393(10) 1 d D U P A 2
H34F H 0.9350 0.1454 0.7062 0.067 Uiso 0.393(10) 1 calc R U P A 2
C35F C 0.875(2) 0.2233(17) 0.6930(7) 0.055(5) Uani 0.393(10) 1 d D U P A 2
H35F H 0.8676 0.2374 0.7178 0.066 Uiso 0.393(10) 1 calc R U P A 2
C36F C 0.843(2) 0.2566(16) 0.6633(7) 0.052(5) Uani 0.393(10) 1 d D U P A 2
H36F H 0.8093 0.2900 0.6685 0.062 Uiso 0.393(10) 1 calc R U P A 2
N1A N 1.0346(9) 0.4125(7) 0.7619(4) 0.049(3) Uani 0.67(3) 1 d D U P E 1
C11A C 1.0073(12) 0.4061(11) 0.7222(4) 0.045(3) Uani 0.67(3) 1 d D U P E 1
H11A H 1.0304 0.4401 0.7072 0.054 Uiso 0.67(3) 1 calc R U P E 1
H11B H 1.0260 0.3657 0.7122 0.054 Uiso 0.67(3) 1 calc R U P E 1
C12A C 0.9220(16) 0.409(4) 0.7173(12) 0.054(7) Uani 0.67(3) 1 d D U P E 1
H12A H 0.9096 0.4040 0.6908 0.081 Uiso 0.67(3) 1 calc R U P E 1
H12B H 0.8984 0.3743 0.7313 0.081 Uiso 0.67(3) 1 calc R U P E 1
H12C H 0.9028 0.4489 0.7264 0.081 Uiso 0.67(3) 1 calc R U P E 1
C13A C 1.0047(13) 0.3591(8) 0.7855(6) 0.057(4) Uani 0.67(3) 1 d D U P E 1
H13A H 1.0262 0.3634 0.8108 0.068 Uiso 0.67(3) 1 calc R U P E 1
H13B H 0.9487 0.3635 0.7876 0.068 Uiso 0.67(3) 1 calc R U P E 1
C14A C 1.0222(17) 0.2941(10) 0.7716(12) 0.066(7) Uani 0.67(3) 1 d D U P E 1
H14A H 1.0005 0.2630 0.7887 0.099 Uiso 0.67(3) 1 calc R U P E 1
H14B H 0.9998 0.2885 0.7468 0.099 Uiso 0.67(3) 1 calc R U P E 1
H14C H 1.0775 0.2884 0.7701 0.099 Uiso 0.67(3) 1 calc R U P E 1
C15A C 1.0054(12) 0.4744(7) 0.7770(5) 0.059(4) Uani 0.67(3) 1 d D U P E 1
H15A H 1.0177 0.5080 0.7590 0.071 Uiso 0.67(3) 1 calc R U P E 1
H15B H 0.9492 0.4721 0.7790 0.071 Uiso 0.67(3) 1 calc R U P E 1
C16A C 1.0376(14) 0.4919(10) 0.8143(5) 0.082(6) Uani 0.67(3) 1 d D U P E 1
H16A H 1.0162 0.5323 0.8222 0.123 Uiso 0.67(3) 1 calc R U P E 1
H16B H 1.0245 0.4595 0.8325 0.123 Uiso 0.67(3) 1 calc R U P E 1
H16C H 1.0932 0.4955 0.8124 0.123 Uiso 0.67(3) 1 calc R U P E 1
C17A C 1.1208(9) 0.4115(8) 0.7618(6) 0.058(4) Uani 0.67(3) 1 d D U P E 1
H17A H 1.1375 0.3717 0.7502 0.070 Uiso 0.67(3) 1 calc R U P E 1
H17B H 1.1382 0.4108 0.7880 0.070 Uiso 0.67(3) 1 calc R U P E 1
C18A C 1.1614(12) 0.4655(10) 0.7422(6) 0.072(5) Uani 0.67(3) 1 d D U P E 1
H18A H 1.2166 0.4596 0.7441 0.108 Uiso 0.67(3) 1 calc R U P E 1
H18B H 1.1465 0.4662 0.7159 0.108 Uiso 0.67(3) 1 calc R U P E 1
H18C H 1.1472 0.5054 0.7539 0.108 Uiso 0.67(3) 1 calc R U P E 1
N2A N 0.7607(12) 0.8273(8) 0.4483(5) 0.052(4) Uani 0.57(3) 1 d D U P F 1
C21A C 0.8209(14) 0.8733(11) 0.4349(8) 0.057(5) Uani 0.57(3) 1 d D U P F 1
H21A H 0.8118 0.8826 0.4084 0.068 Uiso 0.57(3) 1 calc R U P F 1
H21B H 0.8155 0.9131 0.4489 0.068 Uiso 0.57(3) 1 calc R U P F 1
C22A C 0.9012(15) 0.8495(15) 0.4395(11) 0.065(7) Uani 0.57(3) 1 d D U P F 1
H22A H 0.9371 0.8811 0.4303 0.098 Uiso 0.57(3) 1 calc R U P F 1
H22B H 0.9112 0.8411 0.4658 0.098 Uiso 0.57(3) 1 calc R U P F 1
H22C H 0.9075 0.8106 0.4252 0.098 Uiso 0.57(3) 1 calc R U P F 1
C23A C 0.7671(14) 0.7659(8) 0.4269(7) 0.057(5) Uani 0.57(3) 1 d D U P F 1
H23A H 0.8181 0.7477 0.4315 0.069 Uiso 0.57(3) 1 calc R U P F 1
H23B H 0.7289 0.7361 0.4369 0.069 Uiso 0.57(3) 1 calc R U P F 1
C24A C 0.7558(16) 0.7714(12) 0.3859(7) 0.069(6) Uani 0.57(3) 1 d D U P F 1
H24A H 0.7608 0.7298 0.3745 0.104 Uiso 0.57(3) 1 calc R U P F 1
H24B H 0.7048 0.7881 0.3809 0.104 Uiso 0.57(3) 1 calc R U P F 1
H24C H 0.7942 0.7998 0.3755 0.104 Uiso 0.57(3) 1 calc R U P F 1
C25A C 0.6834(13) 0.8575(13) 0.4414(9) 0.060(5) Uani 0.57(3) 1 d D U P F 1
H25A H 0.6785 0.8947 0.4577 0.072 Uiso 0.57(3) 1 calc R U P F 1
H25B H 0.6815 0.8723 0.4154 0.072 Uiso 0.57(3) 1 calc R U P F 1
C26A C 0.6160(13) 0.8147(15) 0.4482(8) 0.063(6) Uani 0.57(3) 1 d D U P F 1
H26A H 0.5687 0.8376 0.4432 0.095 Uiso 0.57(3) 1 calc R U P F 1
H26B H 0.6193 0.7781 0.4317 0.095 Uiso 0.57(3) 1 calc R U P F 1
H26C H 0.6163 0.8006 0.4741 0.095 Uiso 0.57(3) 1 calc R U P F 1
C27A C 0.7736(14) 0.8114(11) 0.4886(5) 0.058(4) Uani 0.57(3) 1 d D U P F 1
H27A H 0.8207 0.7860 0.4905 0.069 Uiso 0.57(3) 1 calc R U P F 1
H27B H 0.7308 0.7849 0.4972 0.069 Uiso 0.57(3) 1 calc R U P F 1
C28A C 0.7808(18) 0.8667(14) 0.5145(6) 0.077(7) Uani 0.57(3) 1 d D U P F 1
H28A H 0.7891 0.8516 0.5399 0.115 Uiso 0.57(3) 1 calc R U P F 1
H28B H 0.8241 0.8928 0.5068 0.115 Uiso 0.57(3) 1 calc R U P F 1
H28C H 0.7339 0.8917 0.5136 0.115 Uiso 0.57(3) 1 calc R U P F 1
N3A N 0.5087(6) 0.8732(5) 0.6900(3) 0.069(3) Uani 0.809(11) 1 d D U P G 1
C31A C 0.4316(7) 0.8786(8) 0.6717(3) 0.066(3) Uani 0.809(11) 1 d D U P G 1
H31A H 0.3931 0.8606 0.6888 0.079 Uiso 0.809(11) 1 calc R U P G 1
H31B H 0.4196 0.9237 0.6687 0.079 Uiso 0.809(11) 1 calc R U P G 1
C32A C 0.4234(10) 0.8475(10) 0.6348(4) 0.083(5) Uani 0.809(11) 1 d D U P G 1
H32A H 0.3715 0.8538 0.6254 0.125 Uiso 0.809(11) 1 calc R U P G 1
H32B H 0.4599 0.8658 0.6172 0.125 Uiso 0.809(11) 1 calc R U P G 1
H32C H 0.4334 0.8024 0.6373 0.125 Uiso 0.809(11) 1 calc R U P G 1
C33A C 0.5313(8) 0.8053(6) 0.6957(4) 0.073(3) Uani 0.809(11) 1 d D U P G 1
H33A H 0.5393 0.7858 0.6710 0.088 Uiso 0.809(11) 1 calc R U P G 1
H33B H 0.5808 0.8043 0.7089 0.088 Uiso 0.809(11) 1 calc R U P G 1
C34A C 0.4757(11) 0.7656(8) 0.7170(5) 0.087(5) Uani 0.809(11) 1 d D U P G 1
H34A H 0.4954 0.7228 0.7192 0.130 Uiso 0.809(11) 1 calc R U P G 1
H34B H 0.4684 0.7834 0.7419 0.130 Uiso 0.809(11) 1 calc R U P G 1
H34C H 0.4268 0.7649 0.7039 0.130 Uiso 0.809(11) 1 calc R U P G 1
C35A C 0.5008(8) 0.9082(8) 0.7267(4) 0.071(4) Uani 0.809(11) 1 d D U P G 1
H35A H 0.4852 0.9519 0.7213 0.086 Uiso 0.809(11) 1 calc R U P G 1
H35B H 0.4594 0.8883 0.7412 0.086 Uiso 0.809(11) 1 calc R U P G 1
C36A C 0.5712(9) 0.9097(9) 0.7501(4) 0.083(5) Uani 0.809(11) 1 d D U P G 1
H36A H 0.5608 0.9330 0.7731 0.124 Uiso 0.809(11) 1 calc R U P G 1
H36B H 0.5864 0.8667 0.7563 0.124 Uiso 0.809(11) 1 calc R U P G 1
H36C H 0.6123 0.9304 0.7364 0.124 Uiso 0.809(11) 1 calc R U P G 1
C37A C 0.5709(8) 0.9044(7) 0.6668(4) 0.085(4) Uani 0.809(11) 1 d D U P G 1
H37A H 0.6187 0.9037 0.6814 0.103 Uiso 0.809(11) 1 calc R U P G 1
H37B H 0.5794 0.8783 0.6444 0.103 Uiso 0.809(11) 1 calc R U P G 1
C38A C 0.5573(11) 0.9697(8) 0.6545(5) 0.095(5) Uani 0.809(11) 1 d D U P G 1
H38A H 0.6009 0.9844 0.6400 0.143 Uiso 0.809(11) 1 calc R U P G 1
H38B H 0.5112 0.9712 0.6392 0.143 Uiso 0.809(11) 1 calc R U P G 1
H38C H 0.5506 0.9967 0.6763 0.143 Uiso 0.809(11) 1 calc R U P G 1
N4A N 0.6919(19) 0.2900(12) 0.4531(7) 0.147(7) Uani 0.420(4) 1 d D U P H 1
C41A C 0.777(2) 0.299(2) 0.4492(11) 0.156(8) Uani 0.420(4) 1 d D U P H 1
H41A H 0.7878 0.3449 0.4474 0.187 Uiso 0.420(4) 1 calc R U P H 1
H41B H 0.8025 0.2836 0.4720 0.187 Uiso 0.420(4) 1 calc R U P H 1
C42A C 0.812(3) 0.267(2) 0.4162(11) 0.155(11) Uani 0.420(4) 1 d D U P H 1
H42A H 0.8666 0.2753 0.4155 0.232 Uiso 0.420(4) 1 calc R U P H 1
H42B H 0.8028 0.2218 0.4180 0.232 Uiso 0.420(4) 1 calc R U P H 1
H42C H 0.7881 0.2832 0.3934 0.232 Uiso 0.420(4) 1 calc R U P H 1
C43A C 0.665(3) 0.2239(13) 0.4473(10) 0.164(9) Uani 0.420(4) 1 d D U P H 1
H43A H 0.6840 0.2092 0.4230 0.196 Uiso 0.420(4) 1 calc R U P H 1
H43B H 0.6084 0.2246 0.4458 0.196 Uiso 0.420(4) 1 calc R U P H 1
C44A C 0.687(5) 0.1764(17) 0.4762(14) 0.185(14) Uani 0.420(4) 1 d D U P H 1
H44A H 0.6665 0.1352 0.4695 0.278 Uiso 0.420(4) 1 calc R U P H 1
H44B H 0.7430 0.1738 0.4775 0.278 Uiso 0.420(4) 1 calc R U P H 1
H44C H 0.6672 0.1892 0.5004 0.278 Uiso 0.420(4) 1 calc R U P H 1
C45A C 0.673(3) 0.3093(13) 0.4925(7) 0.127(7) Uani 0.420(4) 1 d D U P H 1
H45A H 0.6176 0.3019 0.4967 0.152 Uiso 0.420(4) 1 calc R U P H 1
H45B H 0.7010 0.2817 0.5099 0.152 Uiso 0.420(4) 1 calc R U P H 1
C46A C 0.690(5) 0.3766(17) 0.5021(14) 0.120(14) Uani 0.420(4) 1 d D U P H 1
H46A H 0.6761 0.3848 0.5280 0.179 Uiso 0.420(4) 1 calc R U P H 1
H46B H 0.7450 0.3843 0.4988 0.179 Uiso 0.420(4) 1 calc R U P H 1
H46C H 0.6614 0.4045 0.4857 0.179 Uiso 0.420(4) 1 calc R U P H 1
C47A C 0.650(3) 0.3318(18) 0.4261(10) 0.158(8) Uani 0.420(4) 1 d D U P H 1
H47A H 0.6610 0.3761 0.4324 0.189 Uiso 0.420(4) 1 calc R U P H 1
H47B H 0.6699 0.3239 0.4009 0.189 Uiso 0.420(4) 1 calc R U P H 1
C48A C 0.565(2) 0.323(3) 0.4255(10) 0.175(15) Uani 0.420(4) 1 d D U P H 1
H48A H 0.5428 0.3519 0.4074 0.263 Uiso 0.420(4) 1 calc R U P H 1
H48B H 0.5533 0.2797 0.4186 0.263 Uiso 0.420(4) 1 calc R U P H 1
H48C H 0.5445 0.3321 0.4502 0.263 Uiso 0.420(4) 1 calc R U P H 1
N1B N 1.0163(16) 0.4084(13) 0.7700(8) 0.052(5) Uani 0.33(3) 1 d D U P E 2
C11B C 1.001(3) 0.412(3) 0.7287(9) 0.055(6) Uani 0.33(3) 1 d D U P E 2
H11C H 1.0165 0.4545 0.7199 0.066 Uiso 0.33(3) 1 calc R U P E 2
H11D H 1.0328 0.3811 0.7159 0.066 Uiso 0.33(3) 1 calc R U P E 2
C12B C 0.919(4) 0.402(8) 0.717(2) 0.059(13) Uani 0.33(3) 1 d D U P E 2
H12D H 0.9150 0.4057 0.6902 0.088 Uiso 0.33(3) 1 calc R U P E 2
H12G H 0.9030 0.3601 0.7251 0.088 Uiso 0.33(3) 1 calc R U P E 2
H12H H 0.8867 0.4337 0.7291 0.088 Uiso 0.33(3) 1 calc R U P E 2
C13B C 0.981(2) 0.3502(15) 0.7869(13) 0.054(6) Uani 0.33(3) 1 d D U P E 2
H13C H 0.9948 0.3488 0.8135 0.065 Uiso 0.33(3) 1 calc R U P E 2
H13D H 0.9248 0.3547 0.7855 0.065 Uiso 0.33(3) 1 calc R U P E 2
C14B C 1.002(4) 0.2881(18) 0.770(2) 0.059(11) Uani 0.33(3) 1 d D U P E 2
H14D H 0.9753 0.2543 0.7831 0.088 Uiso 0.33(3) 1 calc R U P E 2
H14G H 0.9866 0.2877 0.7437 0.088 Uiso 0.33(3) 1 calc R U P E 2
H14H H 1.0569 0.2818 0.7718 0.088 Uiso 0.33(3) 1 calc R U P E 2
C15B C 0.979(2) 0.4653(14) 0.7879(9) 0.056(6) Uani 0.33(3) 1 d D U P E 2
H15C H 0.9967 0.5035 0.7748 0.068 Uiso 0.33(3) 1 calc R U P E 2
H15D H 0.9232 0.4622 0.7843 0.068 Uiso 0.33(3) 1 calc R U P E 2
C16B C 0.995(3) 0.473(2) 0.8283(9) 0.084(10) Uani 0.33(3) 1 d D U P E 2
H16D H 0.9687 0.5103 0.8376 0.126 Uiso 0.33(3) 1 calc R U P E 2
H16G H 0.9760 0.4357 0.8417 0.126 Uiso 0.33(3) 1 calc R U P E 2
H16H H 1.0497 0.4770 0.8323 0.126 Uiso 0.33(3) 1 calc R U P E 2
C17B C 1.1012(17) 0.4082(16) 0.7773(11) 0.059(6) Uani 0.33(3) 1 d D U P E 2
H17C H 1.1092 0.4120 0.8044 0.071 Uiso 0.33(3) 1 calc R U P E 2
H17D H 1.1215 0.3668 0.7696 0.071 Uiso 0.33(3) 1 calc R U P E 2
C18B C 1.148(2) 0.458(2) 0.7585(15) 0.084(11) Uani 0.33(3) 1 d D U P E 2
H18D H 1.2014 0.4531 0.7654 0.126 Uiso 0.33(3) 1 calc R U P E 2
H18E H 1.1422 0.4543 0.7315 0.126 Uiso 0.33(3) 1 calc R U P E 2
H18F H 1.1298 0.4996 0.7665 0.126 Uiso 0.33(3) 1 calc R U P E 2
N2B N 0.7464(15) 0.8367(12) 0.4564(7) 0.056(4) Uani 0.43(3) 1 d D U P F 2
C21B C 0.8012(17) 0.8807(15) 0.4368(11) 0.056(6) Uani 0.43(3) 1 d D U P F 2
H21C H 0.7896 0.8801 0.4098 0.068 Uiso 0.43(3) 1 calc R U P F 2
H21D H 0.7920 0.9240 0.4458 0.068 Uiso 0.43(3) 1 calc R U P F 2
C22B C 0.8839(18) 0.8655(19) 0.4419(16) 0.062(8) Uani 0.43(3) 1 d D U P F 2
H22D H 0.9150 0.8962 0.4284 0.093 Uiso 0.43(3) 1 calc R U P F 2
H22G H 0.8966 0.8672 0.4684 0.093 Uiso 0.43(3) 1 calc R U P F 2
H22H H 0.8943 0.8233 0.4324 0.093 Uiso 0.43(3) 1 calc R U P F 2
C23B C 0.7587(17) 0.7689(11) 0.4440(9) 0.058(5) Uani 0.43(3) 1 d D U P F 2
H23C H 0.8101 0.7555 0.4521 0.070 Uiso 0.43(3) 1 calc R U P F 2
H23D H 0.7211 0.7420 0.4570 0.070 Uiso 0.43(3) 1 calc R U P F 2
C24B C 0.7517(19) 0.7578(14) 0.4031(9) 0.065(7) Uani 0.43(3) 1 d D U P F 2
H24D H 0.7605 0.7133 0.3978 0.098 Uiso 0.43(3) 1 calc R U P F 2
H24G H 0.7005 0.7697 0.3949 0.098 Uiso 0.43(3) 1 calc R U P F 2
H24H H 0.7897 0.7832 0.3900 0.098 Uiso 0.43(3) 1 calc R U P F 2
C25B C 0.6676(15) 0.8597(17) 0.4457(12) 0.057(6) Uani 0.43(3) 1 d D U P F 2
H25C H 0.6628 0.9037 0.4542 0.068 Uiso 0.43(3) 1 calc R U P F 2
H25D H 0.6644 0.8600 0.4183 0.068 Uiso 0.43(3) 1 calc R U P F 2
C26B C 0.600(2) 0.824(2) 0.4601(14) 0.081(11) Uani 0.43(3) 1 d D U P F 2
H26D H 0.6134 0.7796 0.4621 0.121 Uiso 0.43(3) 1 calc R U P F 2
H26G H 0.5576 0.8294 0.4429 0.121 Uiso 0.43(3) 1 calc R U P F 2
H26H H 0.5863 0.8406 0.4846 0.121 Uiso 0.43(3) 1 calc R U P F 2
C27B C 0.7580(19) 0.8347(15) 0.4982(7) 0.060(5) Uani 0.43(3) 1 d D U P F 2
H27C H 0.7149 0.8116 0.5094 0.072 Uiso 0.43(3) 1 calc R U P F 2
H27D H 0.8050 0.8105 0.5034 0.072 Uiso 0.43(3) 1 calc R U P F 2
C28B C 0.764(3) 0.8974(16) 0.5170(9) 0.086(10) Uani 0.43(3) 1 d D U P F 2
H28D H 0.7718 0.8912 0.5437 0.130 Uiso 0.43(3) 1 calc R U P F 2
H28E H 0.8079 0.9204 0.5068 0.130 Uiso 0.43(3) 1 calc R U P F 2
H28F H 0.7176 0.9215 0.5128 0.130 Uiso 0.43(3) 1 calc R U P F 2
N3B N 0.5082(18) 0.8403(19) 0.7083(10) 0.074(5) Uani 0.191(11) 1 d D U P G 2
C31B C 0.439(3) 0.854(3) 0.6844(13) 0.076(7) Uani 0.191(11) 1 d D U P G 2
H31C H 0.3928 0.8441 0.6989 0.091 Uiso 0.191(11) 1 calc R U P G 2
H31D H 0.4382 0.9000 0.6793 0.091 Uiso 0.191(11) 1 calc R U P G 2
C32B C 0.436(5) 0.820(4) 0.6480(16) 0.091(14) Uani 0.191(11) 1 d D U P G 2
H32D H 0.3892 0.8319 0.6346 0.137 Uiso 0.191(11) 1 calc R U P G 2
H32G H 0.4803 0.8304 0.6329 0.137 Uiso 0.191(11) 1 calc R U P G 2
H32H H 0.4348 0.7744 0.6526 0.137 Uiso 0.191(11) 1 calc R U P G 2
C33B C 0.515(3) 0.7702(19) 0.7150(18) 0.075(8) Uani 0.191(11) 1 d D U P G 2
H33C H 0.5309 0.7502 0.6914 0.090 Uiso 0.191(11) 1 calc R U P G 2
H33D H 0.5568 0.7632 0.7331 0.090 Uiso 0.191(11) 1 calc R U P G 2
C34B C 0.445(3) 0.737(3) 0.729(2) 0.087(14) Uani 0.191(11) 1 d D U P G 2
H34D H 0.4567 0.6921 0.7322 0.130 Uiso 0.191(11) 1 calc R U P G 2
H34G H 0.4299 0.7549 0.7528 0.130 Uiso 0.191(11) 1 calc R U P G 2
H34H H 0.4040 0.7418 0.7109 0.130 Uiso 0.191(11) 1 calc R U P G 2
C35B C 0.498(3) 0.876(3) 0.7445(11) 0.074(7) Uani 0.191(11) 1 d D U P G 2
H35C H 0.4876 0.9205 0.7387 0.089 Uiso 0.191(11) 1 calc R U P G 2
H35D H 0.4534 0.8588 0.7577 0.089 Uiso 0.191(11) 1 calc R U P G 2
C36B C 0.566(3) 0.873(4) 0.7700(16) 0.078(14) Uani 0.191(11) 1 d D U P G 2
H36D H 0.5550 0.8970 0.7926 0.117 Uiso 0.191(11) 1 calc R U P G 2
H36G H 0.5762 0.8291 0.7766 0.117 Uiso 0.191(11) 1 calc R U P G 2
H36H H 0.6104 0.8909 0.7575 0.117 Uiso 0.191(11) 1 calc R U P G 2
C37B C 0.581(2) 0.861(3) 0.6889(13) 0.079(7) Uani 0.191(11) 1 d D U P G 2
H37C H 0.6079 0.8225 0.6800 0.095 Uiso 0.191(11) 1 calc R U P G 2
H37D H 0.5671 0.8856 0.6667 0.095 Uiso 0.191(11) 1 calc R U P G 2
C38B C 0.636(3) 0.898(4) 0.7117(19) 0.101(14) Uani 0.191(11) 1 d D U P G 2
H38D H 0.6805 0.9087 0.6967 0.151 Uiso 0.191(11) 1 calc R U P G 2
H38E H 0.6512 0.8740 0.7335 0.151 Uiso 0.191(11) 1 calc R U P G 2
H38F H 0.6107 0.9373 0.7198 0.151 Uiso 0.191(11) 1 calc R U P G 2
N4B N 0.7240(17) 0.2879(10) 0.4463(6) 0.161(6) Uani 0.580(4) 1 d D U P H 2
C41B C 0.8088(19) 0.2697(17) 0.4513(11) 0.184(9) Uani 0.580(4) 1 d D U P H 2
H41C H 0.8417 0.3045 0.4427 0.221 Uiso 0.580(4) 1 calc R U P H 2
H41D H 0.8195 0.2622 0.4780 0.221 Uiso 0.580(4) 1 calc R U P H 2
C42B C 0.826(3) 0.212(2) 0.4296(15) 0.223(16) Uani 0.580(4) 1 d D U P H 2
H42D H 0.8798 0.2007 0.4329 0.334 Uiso 0.580(4) 1 calc R U P H 2
H42E H 0.7938 0.1774 0.4384 0.334 Uiso 0.580(4) 1 calc R U P H 2
H42F H 0.8160 0.2196 0.4032 0.334 Uiso 0.580(4) 1 calc R U P H 2
C43B C 0.675(2) 0.2417(14) 0.4659(9) 0.171(8) Uani 0.580(4) 1 d D U P H 2
H43C H 0.6973 0.2348 0.4908 0.205 Uiso 0.580(4) 1 calc R U P H 2
H43D H 0.6246 0.2617 0.4697 0.205 Uiso 0.580(4) 1 calc R U P H 2
C44B C 0.661(4) 0.1792(17) 0.4493(14) 0.221(15) Uani 0.580(4) 1 d D U P H 2
H44D H 0.6279 0.1547 0.4656 0.332 Uiso 0.580(4) 1 calc R U P H 2
H44E H 0.6367 0.1842 0.4250 0.332 Uiso 0.580(4) 1 calc R U P H 2
H44F H 0.7098 0.1572 0.4462 0.332 Uiso 0.580(4) 1 calc R U P H 2
C45B C 0.726(2) 0.3527(11) 0.4634(8) 0.161(7) Uani 0.580(4) 1 d D U P H 2
H45C H 0.7783 0.3695 0.4590 0.193 Uiso 0.580(4) 1 calc R U P H 2
H45D H 0.6909 0.3793 0.4490 0.193 Uiso 0.580(4) 1 calc R U P H 2
C46B C 0.709(3) 0.3626(16) 0.5032(8) 0.117(10) Uani 0.580(4) 1 d D U P H 2
H46D H 0.7136 0.4073 0.5091 0.176 Uiso 0.580(4) 1 calc R U P H 2
H46E H 0.6570 0.3484 0.5083 0.176 Uiso 0.580(4) 1 calc R U P H 2
H46F H 0.7450 0.3385 0.5184 0.176 Uiso 0.580(4) 1 calc R U P H 2
C47B C 0.708(2) 0.2884(17) 0.4054(7) 0.175(8) Uani 0.580(4) 1 d D U P H 2
H47C H 0.7110 0.2442 0.3969 0.210 Uiso 0.580(4) 1 calc R U P H 2
H47D H 0.6540 0.3014 0.4024 0.210 Uiso 0.580(4) 1 calc R U P H 2
C48B C 0.753(3) 0.326(2) 0.3788(10) 0.192(15) Uani 0.580(4) 1 d D U P H 2
H48D H 0.7336 0.3202 0.3536 0.288 Uiso 0.580(4) 1 calc R U P H 2
H48E H 0.7493 0.3710 0.3855 0.288 Uiso 0.580(4) 1 calc R U P H 2
H48F H 0.8067 0.3133 0.3799 0.288 Uiso 0.580(4) 1 calc R U P H 2
C1S C 0.8965(18) 0.5298(9) 0.8823(7) 0.122(6) Uani 0.580(4) 1 d D U P H 2
H1S1 H 0.8468 0.5417 0.8933 0.147 Uiso 0.580(4) 1 calc R U P H 2
H1S2 H 0.8967 0.5463 0.8566 0.147 Uiso 0.580(4) 1 calc R U P H 2
Cl1S Cl 0.8964(3) 0.4518(3) 0.87890(13) 0.0845(16) Uani 0.580(4) 1 d D U P H 2
Cl2S Cl 0.9635(6) 0.5708(5) 0.9058(2) 0.138(3) Uani 0.580(4) 1 d D U P H 2
C2T C 1.0039(13) 0.499(3) 0.9444(9) 0.172(8) Uani 0.420(4) 1 d D U P H 1
H2T1 H 1.0051 0.4614 0.9607 0.206 Uiso 0.420(4) 1 calc R U P H 1
H2T2 H 1.0045 0.5366 0.9604 0.206 Uiso 0.420(4) 1 calc R U P H 1
Cl3T Cl 0.9219(10) 0.4981(9) 0.9183(4) 0.180(5) Uani 0.420(4) 1 d D U P H 1
Cl4T Cl 1.0828(10) 0.4990(8) 0.9162(4) 0.163(5) Uani 0.420(4) 1 d D U P H 1
C2U C 1.122(2) 0.518(4) 0.913(4) 0.116(7) Uani 0.126(4) 1 d D U P I 3
H2U1 H 1.1387 0.5560 0.8994 0.139 Uiso 0.126(4) 1 calc R U P I 3
H2U2 H 1.1413 0.5217 0.9390 0.139 Uiso 0.126(4) 1 calc R U P I 3
Cl3U Cl 1.0236(19) 0.5153(17) 0.9139(8) 0.109(6) Uani 0.126(4) 1 d D U P I 3
Cl4U Cl 1.1595(19) 0.4520(13) 0.8926(10) 0.109(6) Uani 0.126(4) 1 d D U P I 3
C2S C 1.187(2) 0.5149(14) 0.8987(8) 0.113(6) Uani 0.454(4) 1 d D U P J 2
H2S1 H 1.1877 0.5540 0.8838 0.136 Uiso 0.454(4) 1 calc R U P J 2
H2S2 H 1.1352 0.5085 0.9082 0.136 Uiso 0.454(4) 1 calc R U P J 2
Cl3S Cl 1.2489(5) 0.5238(4) 0.9359(2) 0.096(3) Uani 0.454(4) 1 d D U P J 2
Cl4S Cl 1.2114(6) 0.4520(3) 0.8700(4) 0.122(4) Uani 0.454(4) 1 d D U P J 2
C3S C 1.300(2) 0.6376(11) 0.8126(7) 0.182(6) Uani 0.701(10) 1 d D U P K 1
H3S1 H 1.2579 0.6645 0.8211 0.219 Uiso 0.701(10) 1 calc R U P K 1
H3S2 H 1.3468 0.6501 0.8264 0.219 Uiso 0.701(10) 1 calc R U P K 1
Cl5S Cl 1.3149(5) 0.6496(5) 0.7664(3) 0.183(4) Uani 0.701(10) 1 d D U P K 1
Cl6S Cl 1.2793(7) 0.5592(5) 0.8225(3) 0.198(5) Uani 0.701(10) 1 d D U P K 1
C3T C 1.325(6) 0.642(2) 0.8132(17) 0.192(7) Uani 0.299(10) 1 d D U P K 2
H3T1 H 1.2830 0.6674 0.8234 0.230 Uiso 0.299(10) 1 calc R U P K 2
H3T2 H 1.3619 0.6709 0.8012 0.230 Uiso 0.299(10) 1 calc R U P K 2
Cl5T Cl 1.2895(16) 0.5902(16) 0.7802(8) 0.206(7) Uani 0.299(10) 1 d D U P K 2
Cl6T Cl 1.3705(17) 0.6022(16) 0.8492(7) 0.221(9) Uani 0.299(10) 1 d D U P K 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
Fe1 C6 1.862(13) . ?
Fe1 C5E 1.885(15) . ?
Fe1 C4 1.908(8) . ?
Fe1 C1 1.908(7) . ?
Fe1 C5 1.909(14) . ?
Fe1 C3 1.913(8) . ?
Fe1 C6F 1.917(16) . ?
Fe1 C2 1.925(7) . ?
C1 N1 1.170(9) . ?
N1 B1 1.559(9) . ?
B1 C131 1.622(11) . ?
B1 C111 1.635(11) . ?
B1 C121 1.637(11) . ?
C111 C112 1.364(11) . ?
C111 C116 1.386(12) . ?
C112 C113 1.388(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(15) . ?
C114 H114 0.9500 . ?
C115 C116 1.400(13) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.388(10) . ?
C121 C122 1.391(11) . ?
C122 C123 1.397(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.374(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.371(12) . ?
C124 H124 0.9500 . ?
C125 C126 1.393(11) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.393(11) . ?
C131 C132 1.398(11) . ?
C132 C133 1.405(13) . ?
C132 H132 0.9500 . ?
C133 C134 1.357(13) . ?
C133 H133 0.9500 . ?
C134 C135 1.368(12) . ?
C134 H134 0.9500 . ?
C135 C136 1.400(11) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C2 N2 1.141(9) . ?
N2 B2 1.577(10) . ?
B2 C231 1.621(13) . ?
B2 C211 1.626(12) . ?
B2 C221 1.631(12) . ?
C211 C216 1.398(13) . ?
C211 C212 1.411(12) . ?
C212 C213 1.384(17) . ?
C212 H212 0.9500 . ?
C213 C214 1.34(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.392(18) . ?
C214 H214 0.9500 . ?
C215 C216 1.384(14) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.373(12) . ?
C221 C222 1.403(12) . ?
C222 C223 1.379(14) . ?
C222 H222 0.9500 . ?
C223 C224 1.374(15) . ?
C223 H223 0.9500 . ?
C224 C225 1.404(14) . ?
C224 H224 0.9500 . ?
C225 C226 1.387(13) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.400(11) . ?
C231 C236 1.411(12) . ?
C232 C233 1.385(13) . ?
C232 H232 0.9500 . ?
C233 C234 1.391(14) . ?
C233 H233 0.9500 . ?
C234 C235 1.368(12) . ?
C234 H234 0.9500 . ?
C235 C236 1.388(12) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C3 N3 1.164(10) . ?
N3 B3 1.573(10) . ?
B3 C331 1.626(14) . ?
B3 C311 1.635(13) . ?
B3 C321 1.643(13) . ?
C311 C316 1.382(12) . ?
C311 C312 1.397(12) . ?
C312 C313 1.398(16) . ?
C312 H312 0.9500 . ?
C313 C314 1.377(17) . ?
C313 H313 0.9500 . ?
C314 C315 1.351(15) . ?
C314 H314 0.9500 . ?
C315 C316 1.398(13) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.382(15) . ?
C321 C322 1.403(15) . ?
C322 C323 1.417(15) . ?
C322 H322 0.9500 . ?
C323 C324 1.37(2) . ?
C323 H323 0.9500 . ?
C324 C325 1.39(2) . ?
C324 H324 0.9500 . ?
C325 C326 1.417(14) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C336 1.381(12) . ?
C331 C332 1.406(12) . ?
C332 C333 1.389(15) . ?
C332 H332 0.9500 . ?
C333 C334 1.369(17) . ?
C333 H333 0.9500 . ?
C334 C335 1.389(14) . ?
C334 H334 0.9500 . ?
C335 C336 1.380(12) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C4 N4 1.166(10) . ?
N4 B4 1.557(10) . ?
B4 C431 1.627(12) . ?
B4 C411 1.635(12) . ?
B4 C421 1.636(11) . ?
C411 C416 1.397(11) . ?
C411 C412 1.404(11) . ?
C412 C413 1.384(11) . ?
C412 H412 0.9500 . ?
C413 C414 1.385(13) . ?
C413 H413 0.9500 . ?
C414 C415 1.383(13) . ?
C414 H414 0.9500 . ?
C415 C416 1.381(11) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.369(12) . ?
C421 C422 1.403(12) . ?
C422 C423 1.392(13) . ?
C422 H422 0.9500 . ?
C423 C424 1.351(17) . ?
C423 H423 0.9500 . ?
C424 C425 1.404(16) . ?
C424 H424 0.9500 . ?
C425 C426 1.390(13) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.401(13) . ?
C431 C436 1.410(12) . ?
C432 C433 1.394(13) . ?
C432 H432 0.9500 . ?
C433 C434 1.380(16) . ?
C433 H433 0.9500 . ?
C434 C435 1.378(16) . ?
C434 H434 0.9500 . ?
C435 C436 1.391(13) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C5 N5 1.181(16) . ?
N5 B5 1.572(16) . ?
B5 C511 1.613(16) . ?
B5 C531 1.628(16) . ?
B5 C521 1.635(15) . ?
C511 C516 1.379(17) . ?
C511 C512 1.398(16) . ?
C512 C513 1.388(17) . ?
C512 H512 0.9500 . ?
C513 C514 1.371(18) . ?
C513 H513 0.9500 . ?
C514 C515 1.377(18) . ?
C514 H514 0.9500 . ?
C515 C516 1.409(17) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C526 1.365(16) . ?
C521 C522 1.397(16) . ?
C522 C523 1.408(17) . ?
C522 H522 0.9500 . ?
C523 C524 1.360(18) . ?
C523 H523 0.9500 . ?
C524 C525 1.365(18) . ?
C524 H524 0.9500 . ?
C525 C526 1.401(17) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?
C531 C536 1.389(16) . ?
C531 C532 1.393(16) . ?
C532 C533 1.391(17) . ?
C532 H532 0.9500 . ?
C533 C534 1.381(18) . ?
C533 H533 0.9500 . ?
C534 C535 1.376(17) . ?
C534 H534 0.9500 . ?
C535 C536 1.394(17) . ?
C535 H535 0.9500 . ?
C536 H536 0.9500 . ?
C5E N5E 1.166(17) . ?
N5E B5E 1.568(16) . ?
B5E C11E 1.617(16) . ?
B5E C21E 1.625(16) . ?
B5E C31E 1.638(16) . ?
C11E C16E 1.381(16) . ?
C11E C12E 1.392(16) . ?
C12E C13E 1.394(18) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.373(17) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.372(17) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.407(17) . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
C21E C22E 1.387(16) . ?
C21E C26E 1.393(17) . ?
C22E C23E 1.403(17) . ?
C22E H22E 0.9500 . ?
C23E C24E 1.371(18) . ?
C23E H23E 0.9500 . ?
C24E C25E 1.373(17) . ?
C24E H24E 0.9500 . ?
C25E C26E 1.395(17) . ?
C25E H25E 0.9500 . ?
C26E H26E 0.9500 . ?
C31E C36E 1.386(17) . ?
C31E C32E 1.389(16) . ?
C32E C33E 1.406(17) . ?
C32E H32E 0.9500 . ?
C33E C34E 1.380(18) . ?
C33E H33E 0.9500 . ?
C34E C35E 1.363(18) . ?
C34E H34E 0.9500 . ?
C35E C36E 1.402(17) . ?
C35E H35E 0.9500 . ?
C36E H36E 0.9500 . ?
C6 N6 1.168(14) . ?
N6 B6 1.550(15) . ?
B6 C621 1.628(15) . ?
B6 C631 1.637(15) . ?
B6 C611 1.644(15) . ?
C611 C616 1.387(15) . ?
C611 C612 1.403(16) . ?
C612 C613 1.399(16) . ?
C612 H612 0.9500 . ?
C613 C614 1.377(16) . ?
C613 H613 0.9500 . ?
C614 C615 1.359(18) . ?
C614 H614 0.9500 . ?
C615 C616 1.410(17) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
C621 C622 1.391(15) . ?
C621 C626 1.400(17) . ?
C622 C623 1.393(17) . ?
C622 H622 0.9500 . ?
C623 C624 1.372(18) . ?
C623 H623 0.9500 . ?
C624 C625 1.364(18) . ?
C624 H624 0.9500 . ?
C625 C626 1.399(17) . ?
C625 H625 0.9500 . ?
C626 H626 0.9500 . ?
C631 C632 1.383(15) . ?
C631 C636 1.391(15) . ?
C632 C633 1.414(15) . ?
C632 H632 0.9500 . ?
C633 C634 1.384(16) . ?
C633 H633 0.9500 . ?
C634 C635 1.369(16) . ?
C634 H634 0.9500 . ?
C635 C636 1.392(15) . ?
C635 H635 0.9500 . ?
C636 H636 0.9500 . ?
C6F N6F 1.191(17) . ?
N6F B6F 1.579(17) . ?
B6F C21F 1.632(17) . ?
B6F C11F 1.633(17) . ?
B6F C31F 1.637(16) . ?
C11F C12F 1.388(18) . ?
C11F C16F 1.392(17) . ?
C12F C13F 1.390(18) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.373(19) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.374(19) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.402(18) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C21F C22F 1.399(17) . ?
C21F C26F 1.403(18) . ?
C22F C23F 1.389(19) . ?
C22F H22F 0.9500 . ?
C23F C24F 1.389(19) . ?
C23F H23F 0.9500 . ?
C24F C25F 1.370(18) . ?
C24F H24F 0.9500 . ?
C25F C26F 1.406(18) . ?
C25F H25F 0.9500 . ?
C26F H26F 0.9500 . ?
C31F C36F 1.384(17) . ?
C31F C32F 1.389(17) . ?
C32F C33F 1.400(18) . ?
C32F H32F 0.9500 . ?
C33F C34F 1.367(18) . ?
C33F H33F 0.9500 . ?
C34F C35F 1.369(18) . ?
C34F H34F 0.9500 . ?
C35F C36F 1.396(18) . ?
C35F H35F 0.9500 . ?
C36F H36F 0.9500 . ?
N1A C11A 1.512(13) . ?
N1A C17A 1.513(14) . ?
N1A C15A 1.514(14) . ?
N1A C13A 1.515(14) . ?
C11A C12A 1.507(18) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.503(16) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.505(16) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.527(16) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N2A C27A 1.505(15) . ?
N2A C21A 1.519(15) . ?
N2A C25A 1.521(15) . ?
N2A C23A 1.523(15) . ?
C21A C22A 1.507(18) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.493(17) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.514(18) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.506(18) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
N3A C31A 1.509(13) . ?
N3A C33A 1.514(14) . ?
N3A C35A 1.522(12) . ?
N3A C37A 1.526(14) . ?
C31A C32A 1.494(14) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.502(16) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.496(15) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A C38A 1.478(16) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
N4A C43A 1.501(19) . ?
N4A C47A 1.511(19) . ?
N4A C45A 1.515(19) . ?
N4A C41A 1.517(19) . ?
C41A C42A 1.50(2) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.50(2) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.51(2) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A C48A 1.50(2) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
N1B C13B 1.513(18) . ?
N1B C17B 1.514(18) . ?
N1B C11B 1.515(18) . ?
N1B C15B 1.519(18) . ?
C11B C12B 1.50(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12G 0.9800 . ?
C12B H12H 0.9800 . ?
C13B C14B 1.50(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C15B C16B 1.49(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16G 0.9800 . ?
C16B H16H 0.9800 . ?
C17B C18B 1.50(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
N2B C25B 1.515(17) . ?
N2B C21B 1.517(17) . ?
N2B C27B 1.520(17) . ?
N2B C23B 1.525(17) . ?
C21B C22B 1.500(19) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C23B C24B 1.495(19) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C25B C26B 1.490(19) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C27B C28B 1.500(19) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
N3B C31B 1.516(19) . ?
N3B C35B 1.516(19) . ?
N3B C33B 1.517(19) . ?
N3B C37B 1.522(19) . ?
C31B C32B 1.51(2) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C33B C34B 1.50(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C35B C36B 1.50(2) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36G 0.9800 . ?
C36B H36H 0.9800 . ?
C37B C38B 1.49(2) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
N4B C43B 1.485(18) . ?
N4B C47B 1.499(18) . ?
N4B C45B 1.510(18) . ?
N4B C41B 1.549(19) . ?
C41B C42B 1.49(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C44B 1.48(2) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C46B 1.48(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B C48B 1.49(2) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C1S Cl1S 1.667(19) . ?
C1S Cl2S 1.690(19) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2T Cl3T 1.72(2) . ?
C2T Cl4T 1.72(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C2U Cl4U 1.73(2) . ?
C2U Cl3U 1.73(2) . ?
C2U H2U1 0.9900 . ?
C2U H2U2 0.9900 . ?
C2S Cl3S 1.73(2) . ?
C2S Cl4S 1.74(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl5S 1.70(2) . ?
C3S Cl6S 1.75(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C3T Cl5T 1.74(2) . ?
C3T Cl6T 1.74(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?

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
C6 Fe1 C4 179.1(11) . . ?
C6 Fe1 C1 92.7(16) . . ?
C4 Fe1 C1 87.0(3) . . ?
C6 Fe1 C5 87(3) . . ?
C4 Fe1 C5 92(2) . . ?
C1 Fe1 C5 84.9(16) . . ?
C6 Fe1 C3 89.2(10) . . ?
C4 Fe1 C3 91.6(3) . . ?
C1 Fe1 C3 92.4(3) . . ?
C5 Fe1 C3 175(2) . . ?
C5E Fe1 C6F 93(3) . . ?
C6 Fe1 C2 93.3(16) . . ?
C4 Fe1 C2 87.0(3) . . ?
C1 Fe1 C2 173.4(3) . . ?
C5 Fe1 C2 92.6(16) . . ?
C3 Fe1 C2 90.5(3) . . ?
N1 C1 Fe1 174.0(7) . . ?
C1 N1 B1 172.0(8) . . ?
N1 B1 C131 106.9(6) . . ?
N1 B1 C111 106.0(7) . . ?
C131 B1 C111 116.8(6) . . ?
N1 B1 C121 108.4(6) . . ?
C131 B1 C121 108.4(7) . . ?
C111 B1 C121 110.0(6) . . ?
C112 C111 C116 115.0(9) . . ?
C112 C111 B1 125.5(9) . . ?
C116 C111 B1 119.4(7) . . ?
C111 C112 C113 123.4(12) . . ?
C111 C112 H112 118.3 . . ?
C113 C112 H112 118.3 . . ?
C114 C113 C112 120.2(11) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 118.8(11) . . ?
C115 C114 H114 120.6 . . ?
C113 C114 H114 120.6 . . ?
C114 C115 C116 118.4(12) . . ?
C114 C115 H115 120.8 . . ?
C116 C115 H115 120.8 . . ?
C111 C116 C115 124.1(11) . . ?
C111 C116 H116 118.0 . . ?
C115 C116 H116 118.0 . . ?
C126 C121 C122 115.7(8) . . ?
C126 C121 B1 123.8(7) . . ?
C122 C121 B1 120.4(7) . . ?
C121 C122 C123 122.8(9) . . ?
C121 C122 H122 118.6 . . ?
C123 C122 H122 118.6 . . ?
C124 C123 C122 119.7(10) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C125 C124 C123 118.9(10) . . ?
C125 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C124 C125 C126 120.9(9) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C121 C126 C125 122.0(8) . . ?
C121 C126 H126 119.0 . . ?
C125 C126 H126 119.0 . . ?
C136 C131 C132 113.2(8) . . ?
C136 C131 B1 120.7(6) . . ?
C132 C131 B1 125.4(8) . . ?
C131 C132 C133 123.5(9) . . ?
C131 C132 H132 118.3 . . ?
C133 C132 H132 118.3 . . ?
C134 C133 C132 120.9(9) . . ?
C134 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C133 C134 C135 117.9(10) . . ?
C133 C134 H134 121.0 . . ?
C135 C134 H134 121.0 . . ?
C134 C135 C136 120.9(9) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C131 C136 C135 123.6(8) . . ?
C131 C136 H136 118.2 . . ?
C135 C136 H136 118.2 . . ?
N2 C2 Fe1 175.2(7) . . ?
C2 N2 B2 168.5(7) . . ?
N2 B2 C231 107.1(7) . . ?
N2 B2 C211 108.6(6) . . ?
C231 B2 C211 107.9(7) . . ?
N2 B2 C221 107.0(6) . . ?
C231 B2 C221 111.9(7) . . ?
C211 B2 C221 114.2(7) . . ?
C216 C211 C212 115.4(8) . . ?
C216 C211 B2 121.6(7) . . ?
C212 C211 B2 122.0(8) . . ?
C213 C212 C211 121.6(12) . . ?
C213 C212 H212 119.2 . . ?
C211 C212 H212 119.2 . . ?
C214 C213 C212 121.0(12) . . ?
C214 C213 H213 119.5 . . ?
C212 C213 H213 119.5 . . ?
C213 C214 C215 120.3(11) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C216 C215 C214 118.9(12) . . ?
C216 C215 H215 120.6 . . ?
C214 C215 H215 120.6 . . ?
C215 C216 C211 122.7(9) . . ?
C215 C216 H216 118.6 . . ?
C211 C216 H216 118.6 . . ?
C226 C221 C222 116.3(8) . . ?
C226 C221 B2 124.1(7) . . ?
C222 C221 B2 119.6(8) . . ?
C223 C222 C221 121.9(10) . . ?
C223 C222 H222 119.1 . . ?
C221 C222 H222 119.1 . . ?
C224 C223 C222 120.9(9) . . ?
C224 C223 H223 119.6 . . ?
C222 C223 H223 119.6 . . ?
C223 C224 C225 118.5(9) . . ?
C223 C224 H224 120.7 . . ?
C225 C224 H224 120.7 . . ?
C226 C225 C224 119.4(9) . . ?
C226 C225 H225 120.3 . . ?
C224 C225 H225 120.3 . . ?
C221 C226 C225 123.0(8) . . ?
C221 C226 H226 118.5 . . ?
C225 C226 H226 118.5 . . ?
C232 C231 C236 114.8(8) . . ?
C232 C231 B2 122.1(7) . . ?
C236 C231 B2 123.1(7) . . ?
C233 C232 C231 122.8(9) . . ?
C233 C232 H232 118.6 . . ?
C231 C232 H232 118.6 . . ?
C232 C233 C234 121.2(8) . . ?
C232 C233 H233 119.4 . . ?
C234 C233 H233 119.4 . . ?
C235 C234 C233 117.2(9) . . ?
C235 C234 H234 121.4 . . ?
C233 C234 H234 121.4 . . ?
C234 C235 C236 122.2(9) . . ?
C234 C235 H235 118.9 . . ?
C236 C235 H235 118.9 . . ?
C235 C236 C231 121.9(7) . . ?
C235 C236 H236 119.1 . . ?
C231 C236 H236 119.1 . . ?
N3 C3 Fe1 174.0(7) . . ?
C3 N3 B3 173.5(8) . . ?
N3 B3 C331 107.0(7) . . ?
N3 B3 C311 106.3(6) . . ?
C331 B3 C311 113.9(7) . . ?
N3 B3 C321 108.2(7) . . ?
C331 B3 C321 110.3(7) . . ?
C311 B3 C321 110.9(7) . . ?
C316 C311 C312 116.0(8) . . ?
C316 C311 B3 121.7(7) . . ?
C312 C311 B3 122.3(8) . . ?
C311 C312 C313 121.7(10) . . ?
C311 C312 H312 119.1 . . ?
C313 C312 H312 119.1 . . ?
C314 C313 C312 120.3(10) . . ?
C314 C313 H313 119.8 . . ?
C312 C313 H313 119.8 . . ?
C315 C314 C313 118.9(10) . . ?
C315 C314 H314 120.5 . . ?
C313 C314 H314 120.5 . . ?
C314 C315 C316 121.0(10) . . ?
C314 C315 H315 119.5 . . ?
C316 C315 H315 119.5 . . ?
C311 C316 C315 122.0(8) . . ?
C311 C316 H316 119.0 . . ?
C315 C316 H316 119.0 . . ?
C326 C321 C322 116.8(9) . . ?
C326 C321 B3 123.0(8) . . ?
C322 C321 B3 120.2(9) . . ?
C321 C322 C323 121.0(12) . . ?
C321 C322 H322 119.5 . . ?
C323 C322 H322 119.5 . . ?
C324 C323 C322 120.6(13) . . ?
C324 C323 H323 119.7 . . ?
C322 C323 H323 119.7 . . ?
C323 C324 C325 120.0(11) . . ?
C323 C324 H324 120.0 . . ?
C325 C324 H324 120.0 . . ?
C324 C325 C326 118.7(13) . . ?
C324 C325 H325 120.7 . . ?
C326 C325 H325 120.7 . . ?
C321 C326 C325 122.8(11) . . ?
C321 C326 H326 118.6 . . ?
C325 C326 H326 118.6 . . ?
C336 C331 C332 115.1(8) . . ?
C336 C331 B3 124.0(7) . . ?
C332 C331 B3 120.7(8) . . ?
C333 C332 C331 121.7(9) . . ?
C333 C332 H332 119.1 . . ?
C331 C332 H332 119.1 . . ?
C334 C333 C332 121.4(9) . . ?
C334 C333 H333 119.3 . . ?
C332 C333 H333 119.3 . . ?
C333 C334 C335 118.0(10) . . ?
C333 C334 H334 121.0 . . ?
C335 C334 H334 121.0 . . ?
C336 C335 C334 120.1(10) . . ?
C336 C335 H335 120.0 . . ?
C334 C335 H335 120.0 . . ?
C335 C336 C331 123.6(8) . . ?
C335 C336 H336 118.2 . . ?
C331 C336 H336 118.2 . . ?
N4 C4 Fe1 179.6(8) . . ?
C4 N4 B4 176.3(7) . . ?
N4 B4 C431 108.3(6) . . ?
N4 B4 C411 107.5(6) . . ?
C431 B4 C411 112.4(7) . . ?
N4 B4 C421 107.0(6) . . ?
C431 B4 C421 110.4(6) . . ?
C411 B4 C421 111.0(6) . . ?
C416 C411 C412 114.8(7) . . ?
C416 C411 B4 122.1(7) . . ?
C412 C411 B4 123.0(7) . . ?
C413 C412 C411 123.2(7) . . ?
C413 C412 H412 118.4 . . ?
C411 C412 H412 118.4 . . ?
C412 C413 C414 119.6(8) . . ?
C412 C413 H413 120.2 . . ?
C414 C413 H413 120.2 . . ?
C415 C414 C413 119.3(8) . . ?
C415 C414 H414 120.3 . . ?
C413 C414 H414 120.3 . . ?
C416 C415 C414 119.8(8) . . ?
C416 C415 H415 120.1 . . ?
C414 C415 H415 120.1 . . ?
C415 C416 C411 123.3(8) . . ?
C415 C416 H416 118.4 . . ?
C411 C416 H416 118.4 . . ?
C426 C421 C422 116.4(8) . . ?
C426 C421 B4 122.2(7) . . ?
C422 C421 B4 121.4(8) . . ?
C423 C422 C421 121.3(10) . . ?
C423 C422 H422 119.3 . . ?
C421 C422 H422 119.3 . . ?
C424 C423 C422 121.3(10) . . ?
C424 C423 H423 119.4 . . ?
C422 C423 H423 119.4 . . ?
C423 C424 C425 118.7(9) . . ?
C423 C424 H424 120.6 . . ?
C425 C424 H424 120.6 . . ?
C426 C425 C424 119.4(10) . . ?
C426 C425 H425 120.3 . . ?
C424 C425 H425 120.3 . . ?
C421 C426 C425 122.8(9) . . ?
C421 C426 H426 118.6 . . ?
C425 C426 H426 118.6 . . ?
C432 C431 C436 115.5(8) . . ?
C432 C431 B4 121.3(7) . . ?
C436 C431 B4 123.2(8) . . ?
C433 C432 C431 121.9(9) . . ?
C433 C432 H432 119.0 . . ?
C431 C432 H432 119.0 . . ?
C434 C433 C432 120.6(10) . . ?
C434 C433 H433 119.7 . . ?
C432 C433 H433 119.7 . . ?
C435 C434 C433 119.4(10) . . ?
C435 C434 H434 120.3 . . ?
C433 C434 H434 120.3 . . ?
C434 C435 C436 119.9(10) . . ?
C434 C435 H435 120.0 . . ?
C436 C435 H435 120.0 . . ?
C435 C436 C431 122.6(9) . . ?
C435 C436 H436 118.7 . . ?
C431 C436 H436 118.7 . . ?
N5 C5 Fe1 176(4) . . ?
C5 N5 B5 165(4) . . ?
N5 B5 C511 107.5(14) . . ?
N5 B5 C531 108.7(15) . . ?
C511 B5 C531 114.4(14) . . ?
N5 B5 C521 110.1(16) . . ?
C511 B5 C521 108.4(14) . . ?
C531 B5 C521 107.7(14) . . ?
C516 C511 C512 116.8(15) . . ?
C516 C511 B5 122.6(16) . . ?
C512 C511 B5 120.6(15) . . ?
C513 C512 C511 122.2(17) . . ?
C513 C512 H512 118.9 . . ?
C511 C512 H512 118.9 . . ?
C514 C513 C512 119.5(18) . . ?
C514 C513 H513 120.3 . . ?
C512 C513 H513 120.3 . . ?
C513 C514 C515 120.3(18) . . ?
C513 C514 H514 119.8 . . ?
C515 C514 H514 119.8 . . ?
C514 C515 C516 119.3(18) . . ?
C514 C515 H515 120.3 . . ?
C516 C515 H515 120.3 . . ?
C511 C516 C515 121.7(18) . . ?
C511 C516 H516 119.2 . . ?
C515 C516 H516 119.2 . . ?
C526 C521 C522 114.9(14) . . ?
C526 C521 B5 122.0(14) . . ?
C522 C521 B5 122.8(14) . . ?
C521 C522 C523 122.3(16) . . ?
C521 C522 H522 118.9 . . ?
C523 C522 H522 118.9 . . ?
C524 C523 C522 119.3(17) . . ?
C524 C523 H523 120.3 . . ?
C522 C523 H523 120.3 . . ?
C523 C524 C525 120.5(17) . . ?
C523 C524 H524 119.7 . . ?
C525 C524 H524 119.7 . . ?
C524 C525 C526 118.4(17) . . ?
C524 C525 H525 120.8 . . ?
C526 C525 H525 120.8 . . ?
C521 C526 C525 124.3(17) . . ?
C521 C526 H526 117.9 . . ?
C525 C526 H526 117.9 . . ?
C536 C531 C532 115.0(15) . . ?
C536 C531 B5 122.9(15) . . ?
C532 C531 B5 122.1(15) . . ?
C533 C532 C531 123.9(17) . . ?
C533 C532 H532 118.1 . . ?
C531 C532 H532 118.1 . . ?
C534 C533 C532 119.0(18) . . ?
C534 C533 H533 120.5 . . ?
C532 C533 H533 120.5 . . ?
C535 C534 C533 119.2(18) . . ?
C535 C534 H534 120.4 . . ?
C533 C534 H534 120.4 . . ?
C534 C535 C536 120.6(19) . . ?
C534 C535 H535 119.7 . . ?
C536 C535 H535 119.7 . . ?
C531 C536 C535 122.3(18) . . ?
C531 C536 H536 118.8 . . ?
C535 C536 H536 118.8 . . ?
N5E C5E Fe1 167(6) . . ?
C5E N5E B5E 179(4) . . ?
N5E B5E C11E 107.7(16) . . ?
N5E B5E C21E 106.6(16) . . ?
C11E B5E C21E 110.5(14) . . ?
N5E B5E C31E 104.7(15) . . ?
C11E B5E C31E 115.4(15) . . ?
C21E B5E C31E 111.2(15) . . ?
C16E C11E C12E 115.7(15) . . ?
C16E C11E B5E 123.6(15) . . ?
C12E C11E B5E 120.4(15) . . ?
C11E C12E C13E 122.0(17) . . ?
C11E C12E H12E 119.0 . . ?
C13E C12E H12E 119.0 . . ?
C14E C13E C12E 120.3(18) . . ?
C14E C13E H13E 119.9 . . ?
C12E C13E H13E 119.9 . . ?
C15E C14E C13E 119.9(18) . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C15E C16E 118.6(17) . . ?
C14E C15E H15E 120.7 . . ?
C16E C15E H15E 120.7 . . ?
C11E C16E C15E 123.4(17) . . ?
C11E C16E H16E 118.3 . . ?
C15E C16E H16E 118.3 . . ?
C22E C21E C26E 115.8(15) . . ?
C22E C21E B5E 123.9(15) . . ?
C26E C21E B5E 120.3(14) . . ?
C21E C22E C23E 122.5(17) . . ?
C21E C22E H22E 118.7 . . ?
C23E C22E H22E 118.7 . . ?
C24E C23E C22E 119.3(17) . . ?
C24E C23E H23E 120.3 . . ?
C22E C23E H23E 120.3 . . ?
C23E C24E C25E 119.6(17) . . ?
C23E C24E H24E 120.2 . . ?
C25E C24E H24E 120.2 . . ?
C24E C25E C26E 120.0(18) . . ?
C24E C25E H25E 120.0 . . ?
C26E C25E H25E 120.0 . . ?
C21E C26E C25E 122.3(16) . . ?
C21E C26E H26E 118.9 . . ?
C25E C26E H26E 118.9 . . ?
C36E C31E C32E 116.8(16) . . ?
C36E C31E B5E 122.2(15) . . ?
C32E C31E B5E 120.8(15) . . ?
C31E C32E C33E 122.0(18) . . ?
C31E C32E H32E 119.0 . . ?
C33E C32E H32E 119.0 . . ?
C34E C33E C32E 118.5(18) . . ?
C34E C33E H33E 120.8 . . ?
C32E C33E H33E 120.8 . . ?
C35E C34E C33E 121.5(19) . . ?
C35E C34E H34E 119.2 . . ?
C33E C34E H34E 119.2 . . ?
C34E C35E C36E 118.7(19) . . ?
C34E C35E H35E 120.7 . . ?
C36E C35E H35E 120.7 . . ?
C31E C36E C35E 122.3(18) . . ?
C31E C36E H36E 118.8 . . ?
C35E C36E H36E 118.8 . . ?
N6 C6 Fe1 176(3) . . ?
C6 N6 B6 173(3) . . ?
N6 B6 C621 105.9(12) . . ?
N6 B6 C631 107.8(12) . . ?
C621 B6 C631 110.4(12) . . ?
N6 B6 C611 106.4(12) . . ?
C621 B6 C611 117.2(12) . . ?
C631 B6 C611 108.6(12) . . ?
C616 C611 C612 116.2(13) . . ?
C616 C611 B6 121.7(13) . . ?
C612 C611 B6 121.9(11) . . ?
C613 C612 C611 121.5(14) . . ?
C613 C612 H612 119.2 . . ?
C611 C612 H612 119.2 . . ?
C614 C613 C612 120.2(16) . . ?
C614 C613 H613 119.9 . . ?
C612 C613 H613 119.9 . . ?
C615 C614 C613 120.0(17) . . ?
C615 C614 H614 120.0 . . ?
C613 C614 H614 120.0 . . ?
C614 C615 C616 119.8(16) . . ?
C614 C615 H615 120.1 . . ?
C616 C615 H615 120.1 . . ?
C611 C616 C615 122.2(16) . . ?
C611 C616 H616 118.9 . . ?
C615 C616 H616 118.9 . . ?
C622 C621 C626 114.4(14) . . ?
C622 C621 B6 122.7(14) . . ?
C626 C621 B6 122.9(12) . . ?
C621 C622 C623 122.3(17) . . ?
C621 C622 H622 118.9 . . ?
C623 C622 H622 118.9 . . ?
C624 C623 C622 121.4(17) . . ?
C624 C623 H623 119.3 . . ?
C622 C623 H623 119.3 . . ?
C625 C624 C623 118.4(18) . . ?
C625 C624 H624 120.8 . . ?
C623 C624 H624 120.8 . . ?
C624 C625 C626 120.1(18) . . ?
C624 C625 H625 120.0 . . ?
C626 C625 H625 120.0 . . ?
C625 C626 C621 123.3(16) . . ?
C625 C626 H626 118.4 . . ?
C621 C626 H626 118.4 . . ?
C632 C631 C636 117.9(12) . . ?
C632 C631 B6 121.1(12) . . ?
C636 C631 B6 120.9(12) . . ?
C631 C632 C633 121.2(14) . . ?
C631 C632 H632 119.4 . . ?
C633 C632 H632 119.4 . . ?
C634 C633 C632 118.8(14) . . ?
C634 C633 H633 120.6 . . ?
C632 C633 H633 120.6 . . ?
C635 C634 C633 120.7(15) . . ?
C635 C634 H634 119.7 . . ?
C633 C634 H634 119.7 . . ?
C634 C635 C636 119.8(15) . . ?
C634 C635 H635 120.1 . . ?
C636 C635 H635 120.1 . . ?
C631 C636 C635 121.4(14) . . ?
C631 C636 H636 119.3 . . ?
C635 C636 H636 119.3 . . ?
N6F C6F Fe1 175(6) . . ?
C6F N6F B6F 171(4) . . ?
N6F B6F C21F 105.9(16) . . ?
N6F B6F C11F 106.7(16) . . ?
C21F B6F C11F 112.6(16) . . ?
N6F B6F C31F 109.5(16) . . ?
C21F B6F C31F 112.9(16) . . ?
C11F B6F C31F 108.9(16) . . ?
C12F C11F C16F 113.9(17) . . ?
C12F C11F B6F 122.8(16) . . ?
C16F C11F B6F 122.7(17) . . ?
C11F C12F C13F 124(2) . . ?
C11F C12F H12F 118.0 . . ?
C13F C12F H12F 118.0 . . ?
C14F C13F C12F 118(2) . . ?
C14F C13F H13F 121.1 . . ?
C12F C13F H13F 121.1 . . ?
C13F C14F C15F 122(2) . . ?
C13F C14F H14F 118.9 . . ?
C15F C14F H14F 118.9 . . ?
C14F C15F C16F 116(2) . . ?
C14F C15F H15F 121.8 . . ?
C16F C15F H15F 121.8 . . ?
C11F C16F C15F 125(2) . . ?
C11F C16F H16F 117.6 . . ?
C15F C16F H16F 117.6 . . ?
C22F C21F C26F 115.3(17) . . ?
C22F C21F B6F 123.9(17) . . ?
C26F C21F B6F 119.9(15) . . ?
C23F C22F C21F 124(2) . . ?
C23F C22F H22F 117.9 . . ?
C21F C22F H22F 117.9 . . ?
C24F C23F C22F 119(2) . . ?
C24F C23F H23F 120.7 . . ?
C22F C23F H23F 120.7 . . ?
C25F C24F C23F 119(2) . . ?
C25F C24F H24F 120.3 . . ?
C23F C24F H24F 120.3 . . ?
C24F C25F C26F 121(2) . . ?
C24F C25F H25F 119.4 . . ?
C26F C25F H25F 119.4 . . ?
C21F C26F C25F 121.0(18) . . ?
C21F C26F H26F 119.5 . . ?
C25F C26F H26F 119.5 . . ?
C36F C31F C32F 115.7(16) . . ?
C36F C31F B6F 123.0(16) . . ?
C32F C31F B6F 121.0(16) . . ?
C31F C32F C33F 122.1(19) . . ?
C31F C32F H32F 119.0 . . ?
C33F C32F H32F 119.0 . . ?
C34F C33F C32F 120(2) . . ?
C34F C33F H33F 120.2 . . ?
C32F C33F H33F 120.2 . . ?
C33F C34F C35F 119.8(19) . . ?
C33F C34F H34F 120.1 . . ?
C35F C34F H34F 120.1 . . ?
C34F C35F C36F 119.4(19) . . ?
C34F C35F H35F 120.3 . . ?
C36F C35F H35F 120.3 . . ?
C31F C36F C35F 122.6(19) . . ?
C31F C36F H36F 118.7 . . ?
C35F C36F H36F 118.7 . . ?
C11A N1A C17A 108.4(11) . . ?
C11A N1A C15A 108.1(11) . . ?
C17A N1A C15A 110.5(11) . . ?
C11A N1A C13A 110.6(12) . . ?
C17A N1A C13A 109.6(11) . . ?
C15A N1A C13A 109.6(11) . . ?
C12A C11A N1A 115.0(16) . . ?
C12A C11A H11A 108.5 . . ?
N1A C11A H11A 108.5 . . ?
C12A C11A H11B 108.5 . . ?
N1A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A N1A 115.7(16) . . ?
C14A C13A H13A 108.4 . . ?
N1A C13A H13A 108.4 . . ?
C14A C13A H13B 108.4 . . ?
N1A C13A H13B 108.4 . . ?
H13A C13A H13B 107.4 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C16A C15A N1A 114.2(13) . . ?
C16A C15A H15A 108.7 . . ?
N1A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
N1A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N1A C17A C18A 117.2(12) . . ?
N1A C17A H17A 108.0 . . ?
C18A C17A H17A 108.0 . . ?
N1A C17A H17B 108.0 . . ?
C18A C17A H17B 108.0 . . ?
H17A C17A H17B 107.2 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C27A N2A C21A 110.2(14) . . ?
C27A N2A C25A 112.8(15) . . ?
C21A N2A C25A 107.2(13) . . ?
C27A N2A C23A 106.5(13) . . ?
C21A N2A C23A 110.0(14) . . ?
C25A N2A C23A 110.2(14) . . ?
C22A C21A N2A 113.5(16) . . ?
C22A C21A H21A 108.9 . . ?
N2A C21A H21A 108.9 . . ?
C22A C21A H21B 108.9 . . ?
N2A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A N2A 115.1(14) . . ?
C24A C23A H23A 108.5 . . ?
N2A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
N2A C23A H23B 108.5 . . ?
H23A C23A H23B 107.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A N2A 114.6(16) . . ?
C26A C25A H25A 108.6 . . ?
N2A C25A H25A 108.6 . . ?
C26A C25A H25B 108.6 . . ?
N2A C25A H25B 108.6 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N2A C27A C28A 115.6(14) . . ?
N2A C27A H27A 108.4 . . ?
C28A C27A H27A 108.4 . . ?
N2A C27A H27B 108.4 . . ?
C28A C27A H27B 108.4 . . ?
H27A C27A H27B 107.4 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C31A N3A C33A 111.5(10) . . ?
C31A N3A C35A 105.0(9) . . ?
C33A N3A C35A 111.9(10) . . ?
C31A N3A C37A 111.7(11) . . ?
C33A N3A C37A 107.6(10) . . ?
C35A N3A C37A 109.1(10) . . ?
C32A C31A N3A 116.2(11) . . ?
C32A C31A H31A 108.2 . . ?
N3A C31A H31A 108.2 . . ?
C32A C31A H31B 108.2 . . ?
N3A C31A H31B 108.2 . . ?
H31A C31A H31B 107.4 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C34A C33A N3A 115.8(11) . . ?
C34A C33A H33A 108.3 . . ?
N3A C33A H33A 108.3 . . ?
C34A C33A H33B 108.3 . . ?
N3A C33A H33B 108.3 . . ?
H33A C33A H33B 107.4 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A C35A N3A 115.2(10) . . ?
C36A C35A H35A 108.5 . . ?
N3A C35A H35A 108.5 . . ?
C36A C35A H35B 108.5 . . ?
N3A C35A H35B 108.5 . . ?
H35A C35A H35B 107.5 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C38A C37A N3A 117.2(12) . . ?
C38A C37A H37A 108.0 . . ?
N3A C37A H37A 108.0 . . ?
C38A C37A H37B 108.0 . . ?
N3A C37A H37B 108.0 . . ?
H37A C37A H37B 107.3 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C43A N4A C47A 108(2) . . ?
C43A N4A C45A 108(2) . . ?
C47A N4A C45A 109(2) . . ?
C43A N4A C41A 115(2) . . ?
C47A N4A C41A 110(2) . . ?
C45A N4A C41A 106(2) . . ?
C42A C41A N4A 114(2) . . ?
C42A C41A H41A 108.7 . . ?
N4A C41A H41A 108.7 . . ?
C42A C41A H41B 108.7 . . ?
N4A C41A H41B 108.7 . . ?
H41A C41A H41B 107.6 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N4A C43A C44A 117(2) . . ?
N4A C43A H43A 108.1 . . ?
C44A C43A H43A 108.1 . . ?
N4A C43A H43B 108.1 . . ?
C44A C43A H43B 108.1 . . ?
H43A C43A H43B 107.3 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C46A C45A N4A 115(2) . . ?
C46A C45A H45A 108.5 . . ?
N4A C45A H45A 108.5 . . ?
C46A C45A H45B 108.5 . . ?
N4A C45A H45B 108.5 . . ?
H45A C45A H45B 107.5 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C48A C47A N4A 115(3) . . ?
C48A C47A H47A 108.5 . . ?
N4A C47A H47A 108.5 . . ?
C48A C47A H47B 108.5 . . ?
N4A C47A H47B 108.5 . . ?
H47A C47A H47B 107.5 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C13B N1B C17B 109.5(19) . . ?
C13B N1B C11B 111(2) . . ?
C17B N1B C11B 110(2) . . ?
C13B N1B C15B 107.9(18) . . ?
C17B N1B C15B 110.7(19) . . ?
C11B N1B C15B 107(2) . . ?
C12B C11B N1B 116(3) . . ?
C12B C11B H11C 108.4 . . ?
N1B C11B H11C 108.4 . . ?
C12B C11B H11D 108.4 . . ?
N1B C11B H11D 108.4 . . ?
H11C C11B H11D 107.4 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12G 109.5 . . ?
H12D C12B H12G 109.5 . . ?
C11B C12B H12H 109.5 . . ?
H12D C12B H12H 109.5 . . ?
H12G C12B H12H 109.5 . . ?
C14B C13B N1B 117(3) . . ?
C14B C13B H13C 108.0 . . ?
N1B C13B H13C 108.0 . . ?
C14B C13B H13D 108.0 . . ?
N1B C13B H13D 108.0 . . ?
H13C C13B H13D 107.2 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14G 109.5 . . ?
H14D C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
H14D C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C16B C15B N1B 115(2) . . ?
C16B C15B H15C 108.6 . . ?
N1B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
N1B C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16G 109.5 . . ?
H16D C16B H16G 109.5 . . ?
C15B C16B H16H 109.5 . . ?
H16D C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C18B C17B N1B 117(2) . . ?
C18B C17B H17C 108.0 . . ?
N1B C17B H17C 108.0 . . ?
C18B C17B H17D 108.0 . . ?
N1B C17B H17D 108.0 . . ?
H17C C17B H17D 107.3 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C25B N2B C21B 105.2(16) . . ?
C25B N2B C27B 112.4(18) . . ?
C21B N2B C27B 113.1(18) . . ?
C25B N2B C23B 111.1(18) . . ?
C21B N2B C23B 111.0(17) . . ?
C27B N2B C23B 104.1(16) . . ?
C22B C21B N2B 115(2) . . ?
C22B C21B H21C 108.5 . . ?
N2B C21B H21C 108.5 . . ?
C22B C21B H21D 108.5 . . ?
N2B C21B H21D 108.5 . . ?
H21C C21B H21D 107.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22G 109.5 . . ?
H22D C22B H22G 109.5 . . ?
C21B C22B H22H 109.5 . . ?
H22D C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C24B C23B N2B 115.1(18) . . ?
C24B C23B H23C 108.5 . . ?
N2B C23B H23C 108.5 . . ?
C24B C23B H23D 108.5 . . ?
N2B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24G 109.5 . . ?
H24D C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24D C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C26B C25B N2B 118(2) . . ?
C26B C25B H25C 107.8 . . ?
N2B C25B H25C 107.8 . . ?
C26B C25B H25D 107.8 . . ?
N2B C25B H25D 107.8 . . ?
H25C C25B H25D 107.1 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26G 109.5 . . ?
H26D C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
H26D C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C28B C27B N2B 115.6(18) . . ?
C28B C27B H27C 108.4 . . ?
N2B C27B H27C 108.4 . . ?
C28B C27B H27D 108.4 . . ?
N2B C27B H27D 108.4 . . ?
H27C C27B H27D 107.4 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C31B N3B C35B 107(2) . . ?
C31B N3B C33B 110(2) . . ?
C35B N3B C33B 111(2) . . ?
C31B N3B C37B 111(2) . . ?
C35B N3B C37B 110(2) . . ?
C33B N3B C37B 107(2) . . ?
C32B C31B N3B 116(3) . . ?
C32B C31B H31C 108.4 . . ?
N3B C31B H31C 108.4 . . ?
C32B C31B H31D 108.4 . . ?
N3B C31B H31D 108.4 . . ?
H31C C31B H31D 107.4 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32G 109.5 . . ?
H32D C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32D C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C34B C33B N3B 117(3) . . ?
C34B C33B H33C 108.1 . . ?
N3B C33B H33C 108.1 . . ?
C34B C33B H33D 108.1 . . ?
N3B C33B H33D 108.1 . . ?
H33C C33B H33D 107.3 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34G 109.5 . . ?
H34D C34B H34G 109.5 . . ?
C33B C34B H34H 109.5 . . ?
H34D C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C36B C35B N3B 114(3) . . ?
C36B C35B H35C 108.6 . . ?
N3B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
N3B C35B H35D 108.6 . . ?
H35C C35B H35D 107.6 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36G 109.5 . . ?
H36D C36B H36G 109.5 . . ?
C35B C36B H36H 109.5 . . ?
H36D C36B H36H 109.5 . . ?
H36G C36B H36H 109.5 . . ?
C38B C37B N3B 116(3) . . ?
C38B C37B H37C 108.3 . . ?
N3B C37B H37C 108.3 . . ?
C38B C37B H37D 108.3 . . ?
N3B C37B H37D 108.3 . . ?
H37C C37B H37D 107.4 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C43B N4B C47B 111(2) . . ?
C43B N4B C45B 115.3(19) . . ?
C47B N4B C45B 114(2) . . ?
C43B N4B C41B 110(2) . . ?
C47B N4B C41B 107(2) . . ?
C45B N4B C41B 99(2) . . ?
C42B C41B N4B 110(2) . . ?
C42B C41B H41C 109.7 . . ?
N4B C41B H41C 109.7 . . ?
C42B C41B H41D 109.7 . . ?
N4B C41B H41D 109.7 . . ?
H41C C41B H41D 108.2 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44B C43B N4B 120(3) . . ?
C44B C43B H43C 107.3 . . ?
N4B C43B H43C 107.3 . . ?
C44B C43B H43D 107.3 . . ?
N4B C43B H43D 107.3 . . ?
H43C C43B H43D 106.9 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C46B C45B N4B 121(2) . . ?
C46B C45B H45C 107.0 . . ?
N4B C45B H45C 107.0 . . ?
C46B C45B H45D 107.0 . . ?
N4B C45B H45D 107.0 . . ?
H45C C45B H45D 106.8 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C48B C47B N4B 122(2) . . ?
C48B C47B H47C 106.8 . . ?
N4B C47B H47C 106.8 . . ?
C48B C47B H47D 106.8 . . ?
N4B C47B H47D 106.8 . . ?
H47C C47B H47D 106.6 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
Cl1S C1S Cl2S 123.6(18) . . ?
Cl1S C1S H1S1 106.4 . . ?
Cl2S C1S H1S1 106.4 . . ?
Cl1S C1S H1S2 106.4 . . ?
Cl2S C1S H1S2 106.4 . . ?
H1S1 C1S H1S2 106.5 . . ?
Cl3T C2T Cl4T 110.6(19) . . ?
Cl3T C2T H2T1 109.5 . . ?
Cl4T C2T H2T1 109.5 . . ?
Cl3T C2T H2T2 109.5 . . ?
Cl4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 108.1 . . ?
Cl4U C2U Cl3U 111(2) . . ?
Cl4U C2U H2U1 109.5 . . ?
Cl3U C2U H2U1 109.5 . . ?
Cl4U C2U H2U2 109.5 . . ?
Cl3U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 108.0 . . ?
Cl3S C2S Cl4S 113.2(16) . . ?
Cl3S C2S H2S1 108.9 . . ?
Cl4S C2S H2S1 108.9 . . ?
Cl3S C2S H2S2 108.9 . . ?
Cl4S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?
Cl5S C3S Cl6S 112.1(17) . . ?
Cl5S C3S H3S1 109.2 . . ?
Cl6S C3S H3S1 109.2 . . ?
Cl5S C3S H3S2 109.2 . . ?
Cl6S C3S H3S2 109.2 . . ?
H3S1 C3S H3S2 107.9 . . ?
Cl5T C3T Cl6T 111(2) . . ?
Cl5T C3T H3T1 109.4 . . ?
Cl6T C3T H3T1 109.4 . . ?
Cl5T C3T H3T2 109.4 . . ?
Cl6T C3T H3T2 109.4 . . ?
H3T1 C3T H3T2 108.0 . . ?

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
N1 B1 C111 C112 152.2(11) . . . . ?
C131 B1 C111 C112 33.3(14) . . . . ?
C121 B1 C111 C112 -90.8(12) . . . . ?
N1 B1 C111 C116 -32.0(11) . . . . ?
C131 B1 C111 C116 -150.9(9) . . . . ?
C121 B1 C111 C116 85.0(11) . . . . ?
C116 C111 C112 C113 4(2) . . . . ?
B1 C111 C112 C113 -179.6(12) . . . . ?
C111 C112 C113 C114 -4(3) . . . . ?
C112 C113 C114 C115 1(3) . . . . ?
C113 C114 C115 C116 0(2) . . . . ?
C112 C111 C116 C115 -3.0(19) . . . . ?
B1 C111 C116 C115 -179.2(12) . . . . ?
C114 C115 C116 C111 1(2) . . . . ?
N1 B1 C121 C126 3.1(12) . . . . ?
C131 B1 C121 C126 118.7(10) . . . . ?
C111 B1 C121 C126 -112.5(10) . . . . ?
N1 B1 C121 C122 -172.3(10) . . . . ?
C131 B1 C121 C122 -56.6(12) . . . . ?
C111 B1 C121 C122 72.2(12) . . . . ?
C126 C121 C122 C123 -1(2) . . . . ?
B1 C121 C122 C123 174.8(13) . . . . ?
C121 C122 C123 C124 1(3) . . . . ?
C122 C123 C124 C125 0(2) . . . . ?
C123 C124 C125 C126 0(2) . . . . ?
C122 C121 C126 C125 0.4(15) . . . . ?
B1 C121 C126 C125 -175.1(9) . . . . ?
C124 C125 C126 C121 0.1(17) . . . . ?
N1 B1 C131 C136 21.3(11) . . . . ?
C111 B1 C131 C136 139.7(8) . . . . ?
C121 B1 C131 C136 -95.4(9) . . . . ?
N1 B1 C131 C132 -169.3(10) . . . . ?
C111 B1 C131 C132 -50.8(13) . . . . ?
C121 B1 C131 C132 74.0(12) . . . . ?
C136 C131 C132 C133 -0.3(19) . . . . ?
B1 C131 C132 C133 -170.4(13) . . . . ?
C131 C132 C133 C134 -1(3) . . . . ?
C132 C133 C134 C135 3(2) . . . . ?
C133 C134 C135 C136 -3.4(19) . . . . ?
C132 C131 C136 C135 -0.5(14) . . . . ?
B1 C131 C136 C135 170.1(9) . . . . ?
C134 C135 C136 C131 2.4(16) . . . . ?
C2 N2 B2 C231 66(4) . . . . ?
C2 N2 B2 C211 -178(4) . . . . ?
C2 N2 B2 C221 -54(4) . . . . ?
N2 B2 C211 C216 -42.8(11) . . . . ?
C231 B2 C211 C216 72.9(10) . . . . ?
C221 B2 C211 C216 -162.0(8) . . . . ?
N2 B2 C211 C212 149.4(10) . . . . ?
C231 B2 C211 C212 -94.9(11) . . . . ?
C221 B2 C211 C212 30.2(13) . . . . ?
C216 C211 C212 C213 0(2) . . . . ?
B2 C211 C212 C213 168.5(14) . . . . ?
C211 C212 C213 C214 1(3) . . . . ?
C212 C213 C214 C215 -2(3) . . . . ?
C213 C214 C215 C216 2(3) . . . . ?
C214 C215 C216 C211 -1(2) . . . . ?
C212 C211 C216 C215 -0.1(17) . . . . ?
B2 C211 C216 C215 -168.7(11) . . . . ?
N2 B2 C221 C226 -15.7(12) . . . . ?
C231 B2 C221 C226 -132.7(8) . . . . ?
C211 B2 C221 C226 104.4(10) . . . . ?
N2 B2 C221 C222 164.6(8) . . . . ?
C231 B2 C221 C222 47.6(11) . . . . ?
C211 B2 C221 C222 -75.3(11) . . . . ?
C226 C221 C222 C223 -1.8(16) . . . . ?
B2 C221 C222 C223 177.9(10) . . . . ?
C221 C222 C223 C224 0.8(19) . . . . ?
C222 C223 C224 C225 0.7(18) . . . . ?
C223 C224 C225 C226 -1.1(17) . . . . ?
C222 C221 C226 C225 1.4(14) . . . . ?
B2 C221 C226 C225 -178.3(9) . . . . ?
C224 C225 C226 C221 0.0(16) . . . . ?
N2 B2 C231 C232 151.3(7) . . . . ?
C211 B2 C231 C232 34.6(10) . . . . ?
C221 B2 C231 C232 -91.8(9) . . . . ?
N2 B2 C231 C236 -30.8(10) . . . . ?
C211 B2 C231 C236 -147.5(7) . . . . ?
C221 B2 C231 C236 86.2(9) . . . . ?
C236 C231 C232 C233 1.3(12) . . . . ?
B2 C231 C232 C233 179.4(8) . . . . ?
C231 C232 C233 C234 -0.1(14) . . . . ?
C232 C233 C234 C235 -0.4(14) . . . . ?
C233 C234 C235 C236 -0.5(14) . . . . ?
C234 C235 C236 C231 1.9(14) . . . . ?
C232 C231 C236 C235 -2.2(12) . . . . ?
B2 C231 C236 C235 179.7(8) . . . . ?
N3 B3 C311 C316 32.2(12) . . . . ?
C331 B3 C311 C316 -85.3(10) . . . . ?
C321 B3 C311 C316 149.6(9) . . . . ?
N3 B3 C311 C312 -148.7(10) . . . . ?
C331 B3 C311 C312 93.8(11) . . . . ?
C321 B3 C311 C312 -31.3(13) . . . . ?
C316 C311 C312 C313 -0.9(18) . . . . ?
B3 C311 C312 C313 -180.0(11) . . . . ?
C311 C312 C313 C314 0(2) . . . . ?
C312 C313 C314 C315 0(2) . . . . ?
C313 C314 C315 C316 1(2) . . . . ?
C312 C311 C316 C315 2.1(16) . . . . ?
B3 C311 C316 C315 -178.7(10) . . . . ?
C314 C315 C316 C311 -2.4(19) . . . . ?
N3 B3 C321 C326 24.6(12) . . . . ?
C331 B3 C321 C326 141.2(9) . . . . ?
C311 B3 C321 C326 -91.6(10) . . . . ?
N3 B3 C321 C322 -157.7(9) . . . . ?
C331 B3 C321 C322 -41.0(11) . . . . ?
C311 B3 C321 C322 86.1(11) . . . . ?
C326 C321 C322 C323 -2.4(16) . . . . ?
B3 C321 C322 C323 179.7(11) . . . . ?
C321 C322 C323 C324 2(2) . . . . ?
C322 C323 C324 C325 -2(2) . . . . ?
C323 C324 C325 C326 3(2) . . . . ?
C322 C321 C326 C325 3.2(15) . . . . ?
B3 C321 C326 C325 -179.0(10) . . . . ?
C324 C325 C326 C321 -3.3(18) . . . . ?
N3 B3 C331 C336 24.8(10) . . . . ?
C311 B3 C331 C336 141.8(8) . . . . ?
C321 B3 C331 C336 -92.7(9) . . . . ?
N3 B3 C331 C332 -160.4(7) . . . . ?
C311 B3 C331 C332 -43.4(10) . . . . ?
C321 B3 C331 C332 82.1(9) . . . . ?
C336 C331 C332 C333 0.3(12) . . . . ?
B3 C331 C332 C333 -174.9(8) . . . . ?
C331 C332 C333 C334 0.2(15) . . . . ?
C332 C333 C334 C335 -0.2(16) . . . . ?
C333 C334 C335 C336 -0.4(15) . . . . ?
C334 C335 C336 C331 1.0(13) . . . . ?
C332 C331 C336 C335 -1.0(12) . . . . ?
B3 C331 C336 C335 174.1(8) . . . . ?
N4 B4 C411 C416 -27.2(10) . . . . ?
C431 B4 C411 C416 -146.3(7) . . . . ?
C421 B4 C411 C416 89.5(9) . . . . ?
N4 B4 C411 C412 155.9(7) . . . . ?
C431 B4 C411 C412 36.8(10) . . . . ?
C421 B4 C411 C412 -87.4(9) . . . . ?
C416 C411 C412 C413 -0.4(12) . . . . ?
B4 C411 C412 C413 176.7(8) . . . . ?
C411 C412 C413 C414 -0.8(13) . . . . ?
C412 C413 C414 C415 2.1(13) . . . . ?
C413 C414 C415 C416 -2.2(14) . . . . ?
C414 C415 C416 C411 1.0(14) . . . . ?
C412 C411 C416 C415 0.3(12) . . . . ?
B4 C411 C416 C415 -176.9(8) . . . . ?
N4 B4 C421 C426 -28.7(11) . . . . ?
C431 B4 C421 C426 89.0(10) . . . . ?
C411 B4 C421 C426 -145.7(8) . . . . ?
N4 B4 C421 C422 153.6(8) . . . . ?
C431 B4 C421 C422 -88.7(10) . . . . ?
C411 B4 C421 C422 36.6(11) . . . . ?
C426 C421 C422 C423 1.7(15) . . . . ?
B4 C421 C422 C423 179.5(9) . . . . ?
C421 C422 C423 C424 0.4(18) . . . . ?
C422 C423 C424 C425 -1.7(19) . . . . ?
C423 C424 C425 C426 0.8(19) . . . . ?
C422 C421 C426 C425 -2.7(15) . . . . ?
B4 C421 C426 C425 179.5(10) . . . . ?
C424 C425 C426 C421 1.5(18) . . . . ?
N4 B4 C431 C432 169.6(7) . . . . ?
C411 B4 C431 C432 -71.8(9) . . . . ?
C421 B4 C431 C432 52.8(10) . . . . ?
N4 B4 C431 C436 -12.8(11) . . . . ?
C411 B4 C431 C436 105.8(9) . . . . ?
C421 B4 C431 C436 -129.7(8) . . . . ?
C436 C431 C432 C433 -1.8(13) . . . . ?
B4 C431 C432 C433 175.9(9) . . . . ?
C431 C432 C433 C434 1.9(16) . . . . ?
C432 C433 C434 C435 -0.1(17) . . . . ?
C433 C434 C435 C436 -1.6(18) . . . . ?
C434 C435 C436 C431 1.7(16) . . . . ?
C432 C431 C436 C435 0.0(13) . . . . ?
B4 C431 C436 C435 -177.6(9) . . . . ?
C5 N5 B5 C511 93(18) . . . . ?
C5 N5 B5 C531 -32(18) . . . . ?
C5 N5 B5 C521 -149(18) . . . . ?
N5 B5 C511 C516 26(3) . . . . ?
C531 B5 C511 C516 147(3) . . . . ?
C521 B5 C511 C516 -93(3) . . . . ?
N5 B5 C511 C512 -156(3) . . . . ?
C531 B5 C511 C512 -35(3) . . . . ?
C521 B5 C511 C512 85(3) . . . . ?
C516 C511 C512 C513 2(4) . . . . ?
B5 C511 C512 C513 -176(2) . . . . ?
C511 C512 C513 C514 2(4) . . . . ?
C512 C513 C514 C515 -4(4) . . . . ?
C513 C514 C515 C516 2(5) . . . . ?
C512 C511 C516 C515 -5(5) . . . . ?
B5 C511 C516 C515 173(3) . . . . ?
C514 C515 C516 C511 3(6) . . . . ?
N5 B5 C521 C526 30(3) . . . . ?
C511 B5 C521 C526 148(2) . . . . ?
C531 B5 C521 C526 -88(3) . . . . ?
N5 B5 C521 C522 -156(3) . . . . ?
C511 B5 C521 C522 -39(3) . . . . ?
C531 B5 C521 C522 86(3) . . . . ?
C526 C521 C522 C523 -3(4) . . . . ?
B5 C521 C522 C523 -177(2) . . . . ?
C521 C522 C523 C524 0(4) . . . . ?
C522 C523 C524 C525 4(4) . . . . ?
C523 C524 C525 C526 -4(4) . . . . ?
C522 C521 C526 C525 3(4) . . . . ?
B5 C521 C526 C525 177(3) . . . . ?
C524 C525 C526 C521 0(5) . . . . ?
N5 B5 C531 C536 19(3) . . . . ?
C511 B5 C531 C536 -101(3) . . . . ?
C521 B5 C531 C536 139(2) . . . . ?
N5 B5 C531 C532 -161(2) . . . . ?
C511 B5 C531 C532 79(3) . . . . ?
C521 B5 C531 C532 -42(3) . . . . ?
C536 C531 C532 C533 -2(4) . . . . ?
B5 C531 C532 C533 178(2) . . . . ?
C531 C532 C533 C534 1(4) . . . . ?
C532 C533 C534 C535 0(4) . . . . ?
C533 C534 C535 C536 0(4) . . . . ?
C532 C531 C536 C535 2(4) . . . . ?
B5 C531 C536 C535 -178(3) . . . . ?
C534 C535 C536 C531 -1(5) . . . . ?
C6F Fe1 C5E N5E 56(30) . . . . ?
N5E B5E C11E C16E 30(3) . . . . ?
C21E B5E C11E C16E -86(3) . . . . ?
C31E B5E C11E C16E 147(3) . . . . ?
N5E B5E C11E C12E -156(3) . . . . ?
C21E B5E C11E C12E 87(3) . . . . ?
C31E B5E C11E C12E -40(3) . . . . ?
C16E C11E C12E C13E -3(4) . . . . ?
B5E C11E C12E C13E -176(2) . . . . ?
C11E C12E C13E C14E 3(4) . . . . ?
C12E C13E C14E C15E -4(4) . . . . ?
C13E C14E C15E C16E 3(5) . . . . ?
C12E C11E C16E C15E 2(5) . . . . ?
B5E C11E C16E C15E 176(3) . . . . ?
C14E C15E C16E C11E -3(5) . . . . ?
N5E B5E C21E C22E -143(3) . . . . ?
C11E B5E C21E C22E -26(3) . . . . ?
C31E B5E C21E C22E 103(3) . . . . ?
N5E B5E C21E C26E 38(3) . . . . ?
C11E B5E C21E C26E 155(2) . . . . ?
C31E B5E C21E C26E -75(3) . . . . ?
C26E C21E C22E C23E 4(4) . . . . ?
B5E C21E C22E C23E -175(2) . . . . ?
C21E C22E C23E C24E -7(4) . . . . ?
C22E C23E C24E C25E 9(4) . . . . ?
C23E C24E C25E C26E -6(4) . . . . ?
C22E C21E C26E C25E -1(4) . . . . ?
B5E C21E C26E C25E 178(3) . . . . ?
C24E C25E C26E C21E 3(4) . . . . ?
N5E B5E C31E C36E 23(3) . . . . ?
C11E B5E C31E C36E -96(3) . . . . ?
C21E B5E C31E C36E 137(3) . . . . ?
N5E B5E C31E C32E -161(3) . . . . ?
C11E B5E C31E C32E 80(3) . . . . ?
C21E B5E C31E C32E -47(3) . . . . ?
C36E C31E C32E C33E 0(5) . . . . ?
B5E C31E C32E C33E -176(3) . . . . ?
C31E C32E C33E C34E -3(5) . . . . ?
C32E C33E C34E C35E 2(5) . . . . ?
C33E C34E C35E C36E 2(5) . . . . ?
C32E C31E C36E C35E 4(5) . . . . ?
B5E C31E C36E C35E -180(3) . . . . ?
C34E C35E C36E C31E -5(5) . . . . ?
N6 B6 C611 C616 -164.8(19) . . . . ?
C621 B6 C611 C616 77(2) . . . . ?
C631 B6 C611 C616 -49(2) . . . . ?
N6 B6 C611 C612 11(2) . . . . ?
C621 B6 C611 C612 -106.8(17) . . . . ?
C631 B6 C611 C612 127.2(16) . . . . ?
C616 C611 C612 C613 -1(3) . . . . ?
B6 C611 C612 C613 -177.4(16) . . . . ?
C611 C612 C613 C614 1(3) . . . . ?
C612 C613 C614 C615 0(3) . . . . ?
C613 C614 C615 C616 1(4) . . . . ?
C612 C611 C616 C615 1(3) . . . . ?
B6 C611 C616 C615 178(2) . . . . ?
C614 C615 C616 C611 -1(4) . . . . ?
N6 B6 C621 C622 -161.8(19) . . . . ?
C631 B6 C621 C622 82(2) . . . . ?
C611 B6 C621 C622 -43(2) . . . . ?
N6 B6 C621 C626 19(2) . . . . ?
C631 B6 C621 C626 -97(2) . . . . ?
C611 B6 C621 C626 137.9(18) . . . . ?
C626 C621 C622 C623 5(3) . . . . ?
B6 C621 C622 C623 -174(2) . . . . ?
C621 C622 C623 C624 -5(4) . . . . ?
C622 C623 C624 C625 3(4) . . . . ?
C623 C624 C625 C626 -1(4) . . . . ?
C624 C625 C626 C621 1(4) . . . . ?
C622 C621 C626 C625 -3(3) . . . . ?
B6 C621 C626 C625 176(2) . . . . ?
N6 B6 C631 C632 -158.0(17) . . . . ?
C621 B6 C631 C632 -43(2) . . . . ?
C611 B6 C631 C632 87.1(19) . . . . ?
N6 B6 C631 C636 25(2) . . . . ?
C621 B6 C631 C636 141(2) . . . . ?
C611 B6 C631 C636 -90(2) . . . . ?
C636 C631 C632 C633 -1(3) . . . . ?
B6 C631 C632 C633 -177.5(18) . . . . ?
C631 C632 C633 C634 2(3) . . . . ?
C632 C633 C634 C635 -3(3) . . . . ?
C633 C634 C635 C636 2(4) . . . . ?
C632 C631 C636 C635 -1(3) . . . . ?
B6 C631 C636 C635 176(2) . . . . ?
C634 C635 C636 C631 0(4) . . . . ?
N6F B6F C11F C12F -2(4) . . . . ?
C21F B6F C11F C12F -118(3) . . . . ?
C31F B6F C11F C12F 116(3) . . . . ?
N6F B6F C11F C16F -173(3) . . . . ?
C21F B6F C11F C16F 71(3) . . . . ?
C31F B6F C11F C16F -55(3) . . . . ?
C16F C11F C12F C13F -8(5) . . . . ?
B6F C11F C12F C13F -180(3) . . . . ?
C11F C12F C13F C14F 2(6) . . . . ?
C12F C13F C14F C15F 8(7) . . . . ?
C13F C14F C15F C16F -10(7) . . . . ?
C12F C11F C16F C15F 5(5) . . . . ?
B6F C11F C16F C15F 177(3) . . . . ?
C14F C15F C16F C11F 3(6) . . . . ?
N6F B6F C21F C22F -167(3) . . . . ?
C11F B6F C21F C22F -50(3) . . . . ?
C31F B6F C21F C22F 74(3) . . . . ?
N6F B6F C21F C26F 25(3) . . . . ?
C11F B6F C21F C26F 141(2) . . . . ?
C31F B6F C21F C26F -95(3) . . . . ?
C26F C21F C22F C23F -5(5) . . . . ?
B6F C21F C22F C23F -174(3) . . . . ?
C21F C22F C23F C24F 4(6) . . . . ?
C22F C23F C24F C25F -3(6) . . . . ?
C23F C24F C25F C26F 3(5) . . . . ?
C22F C21F C26F C25F 6(4) . . . . ?
B6F C21F C26F C25F 175(3) . . . . ?
C24F C25F C26F C21F -5(5) . . . . ?
N6F B6F C31F C36F 25(4) . . . . ?
C21F B6F C31F C36F 143(3) . . . . ?
C11F B6F C31F C36F -91(3) . . . . ?
N6F B6F C31F C32F -161(3) . . . . ?
C21F B6F C31F C32F -43(3) . . . . ?
C11F B6F C31F C32F 83(3) . . . . ?
C36F C31F C32F C33F 4(5) . . . . ?
B6F C31F C32F C33F -170(3) . . . . ?
C31F C32F C33F C34F -8(5) . . . . ?
C32F C33F C34F C35F 4(6) . . . . ?
C33F C34F C35F C36F 4(6) . . . . ?
C32F C31F C36F C35F 4(5) . . . . ?
B6F C31F C36F C35F 178(3) . . . . ?
C34F C35F C36F C31F -8(6) . . . . ?
C17A N1A C11A C12A -178(3) . . . . ?
C15A N1A C11A C12A -58(4) . . . . ?
C13A N1A C11A C12A 62(4) . . . . ?
C11A N1A C13A C14A 55(2) . . . . ?
C17A N1A C13A C14A -65(2) . . . . ?
C15A N1A C13A C14A 173.8(18) . . . . ?
C11A N1A C15A C16A -171.3(16) . . . . ?
C17A N1A C15A C16A -52.8(18) . . . . ?
C13A N1A C15A C16A 68.1(19) . . . . ?
C11A N1A C17A C18A 64.3(19) . . . . ?
C15A N1A C17A C18A -54.0(18) . . . . ?
C13A N1A C17A C18A -174.8(15) . . . . ?
C27A N2A C21A C22A 58(2) . . . . ?
C25A N2A C21A C22A -179(2) . . . . ?
C23A N2A C21A C22A -59(2) . . . . ?
C27A N2A C23A C24A 179.9(18) . . . . ?
C21A N2A C23A C24A -61(2) . . . . ?
C25A N2A C23A C24A 57(2) . . . . ?
C27A N2A C25A C26A -67(3) . . . . ?
C21A N2A C25A C26A 172(2) . . . . ?
C23A N2A C25A C26A 52(3) . . . . ?
C21A N2A C27A C28A 53(2) . . . . ?
C25A N2A C27A C28A -67(2) . . . . ?
C23A N2A C27A C28A 171.8(19) . . . . ?
C33A N3A C31A C32A -58.2(17) . . . . ?
C35A N3A C31A C32A -179.6(14) . . . . ?
C37A N3A C31A C32A 62.2(17) . . . . ?
C31A N3A C33A C34A -55.1(15) . . . . ?
C35A N3A C33A C34A 62.2(15) . . . . ?
C37A N3A C33A C34A -178.0(12) . . . . ?
C31A N3A C35A C36A -179.7(15) . . . . ?
C33A N3A C35A C36A 59.2(18) . . . . ?
C37A N3A C35A C36A -59.8(18) . . . . ?
C31A N3A C37A C38A 51.4(17) . . . . ?
C33A N3A C37A C38A 174.1(14) . . . . ?
C35A N3A C37A C38A -64.2(17) . . . . ?
C43A N4A C41A C42A 45(5) . . . . ?
C47A N4A C41A C42A -77(4) . . . . ?
C45A N4A C41A C42A 164(4) . . . . ?
C47A N4A C43A C44A -168(5) . . . . ?
C45A N4A C43A C44A -50(5) . . . . ?
C41A N4A C43A C44A 68(6) . . . . ?
C43A N4A C45A C46A -175(5) . . . . ?
C47A N4A C45A C46A -58(5) . . . . ?
C41A N4A C45A C46A 61(5) . . . . ?
C43A N4A C47A C48A 49(5) . . . . ?
C45A N4A C47A C48A -68(4) . . . . ?
C41A N4A C47A C48A 176(4) . . . . ?
C13B N1B C11B C12B 48(8) . . . . ?
C17B N1B C11B C12B 170(8) . . . . ?
C15B N1B C11B C12B -69(8) . . . . ?
C17B N1B C13B C14B -67(4) . . . . ?
C11B N1B C13B C14B 55(4) . . . . ?
C15B N1B C13B C14B 172(4) . . . . ?
C13B N1B C15B C16B 66(4) . . . . ?
C17B N1B C15B C16B -54(4) . . . . ?
C11B N1B C15B C16B -174(3) . . . . ?
C13B N1B C17B C18B 172(3) . . . . ?
C11B N1B C17B C18B 49(4) . . . . ?
C15B N1B C17B C18B -69(4) . . . . ?
C25B N2B C21B C22B -178(3) . . . . ?
C27B N2B C21B C22B 59(3) . . . . ?
C23B N2B C21B C22B -57(3) . . . . ?
C25B N2B C23B C24B 60(3) . . . . ?
C21B N2B C23B C24B -57(3) . . . . ?
C27B N2B C23B C24B -179(2) . . . . ?
C21B N2B C25B C26B 178(3) . . . . ?
C27B N2B C25B C26B -58(4) . . . . ?
C23B N2B C25B C26B 58(4) . . . . ?
C25B N2B C27B C28B -71(3) . . . . ?
C21B N2B C27B C28B 48(3) . . . . ?
C23B N2B C27B C28B 169(3) . . . . ?
C35B N3B C31B C32B -176(6) . . . . ?
C33B N3B C31B C32B -54(7) . . . . ?
C37B N3B C31B C32B 63(6) . . . . ?
C31B N3B C33B C34B -51(6) . . . . ?
C35B N3B C33B C34B 68(6) . . . . ?
C37B N3B C33B C34B -171(5) . . . . ?
C31B N3B C35B C36B -174(5) . . . . ?
C33B N3B C35B C36B 65(6) . . . . ?
C37B N3B C35B C36B -53(6) . . . . ?
C31B N3B C37B C38B 132(6) . . . . ?
C35B N3B C37B C38B 13(6) . . . . ?
C33B N3B C37B C38B -108(6) . . . . ?
C43B N4B C41B C42B 71(4) . . . . ?
C47B N4B C41B C42B -50(4) . . . . ?
C45B N4B C41B C42B -168(4) . . . . ?
C47B N4B C43B C44B 42(5) . . . . ?
C45B N4B C43B C44B 173(4) . . . . ?
C41B N4B C43B C44B -77(5) . . . . ?
C43B N4B C45B C46B 24(5) . . . . ?
C47B N4B C45B C46B 154(4) . . . . ?
C41B N4B C45B C46B -93(4) . . . . ?
C43B N4B C47B C48B -175(4) . . . . ?
C45B N4B C47B C48B 53(5) . . . . ?
C41B N4B C47B C48B -55(4) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_P17211
_database_code_depnum_ccdc_archive 'CCDC 1896046'
loop_
_audit_author_name
_audit_author_address
'Michael K. Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2019-02-07 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H99 Fe N13 O5'
_chemical_formula_weight         946.21

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   16.3801(6)
_cell_length_b                   15.2273(6)
_cell_length_c                   22.2072(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.0316(14)
_cell_angle_gamma                90
_cell_volume                     5535.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.30

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            36004
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         30.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15251
_reflns_number_gt                12844
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+6.4041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.050(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15251
_refine_ls_number_parameters     700
_refine_ls_number_restraints     717
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47788(3) 0.53417(3) 0.59239(2) 0.01956(12) Uani 1 1 d . . . . .
C1 C 0.3905(3) 0.6167(3) 0.60293(17) 0.0252(9) Uani 1 1 d . . . . .
N1 N 0.3376(3) 0.6662(2) 0.61258(18) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.4935(3) 0.5313(3) 0.6785(2) 0.0271(10) Uani 1 1 d . . . . .
N2 N 0.5034(3) 0.5333(3) 0.7306(2) 0.0400(11) Uani 1 1 d . . . . .
C3 C 0.5649(3) 0.4504(3) 0.58586(17) 0.0240(9) Uani 1 1 d . . . . .
N3 N 0.6180(2) 0.3996(2) 0.58267(16) 0.0300(8) Uani 1 1 d . . . . .
C4 C 0.4665(3) 0.5391(2) 0.50592(18) 0.0199(8) Uani 1 1 d . . . . .
N4 N 0.4611(2) 0.5413(2) 0.45325(16) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.4000(3) 0.4400(3) 0.59242(19) 0.0244(8) Uani 1 1 d . . . . .
N5 N 0.3518(3) 0.3837(3) 0.59227(19) 0.0372(9) Uani 1 1 d . . . . .
C6 C 0.5522(3) 0.6314(3) 0.59112(16) 0.0244(9) Uani 1 1 d . . . . .
N6 N 0.5952(2) 0.6916(2) 0.59074(16) 0.0305(8) Uani 1 1 d . . . . .
N1T N 0.46324(19) 0.8109(2) 0.44246(13) 0.0207(6) Uani 1 1 d . . . . .
C11T C 0.4194(3) 0.8125(3) 0.38115(19) 0.0338(9) Uani 1 1 d . . . . .
H11A H 0.370379 0.850198 0.383697 0.041 Uiso 1 1 calc R U . . .
H11B H 0.455822 0.840022 0.351954 0.041 Uiso 1 1 calc R U . . .
C12T C 0.3933(3) 0.7249(4) 0.3572(2) 0.0438(11) Uani 1 1 d . . . . .
H12A H 0.365696 0.732254 0.317703 0.066 Uiso 1 1 calc R U . . .
H12B H 0.441437 0.687324 0.353252 0.066 Uiso 1 1 calc R U . . .
H12C H 0.355803 0.697522 0.385066 0.066 Uiso 1 1 calc R U . . .
C13T C 0.5384(3) 0.7537(3) 0.44165(17) 0.0268(8) Uani 1 1 d . . . . .
H13A H 0.521442 0.692902 0.431612 0.032 Uiso 1 1 calc R U . . .
H13B H 0.564282 0.752836 0.482624 0.032 Uiso 1 1 calc R U . . .
C14T C 0.6018(3) 0.7828(3) 0.3973(2) 0.0397(10) Uani 1 1 d . . . . .
H14A H 0.648471 0.742504 0.399515 0.060 Uiso 1 1 calc R U . . .
H14B H 0.577452 0.782330 0.356344 0.060 Uiso 1 1 calc R U . . .
H14C H 0.620366 0.842367 0.407444 0.060 Uiso 1 1 calc R U . . .
C15T C 0.4829(3) 0.9059(3) 0.4566(2) 0.0355(10) Uani 1 1 d . . . . .
H15A H 0.431174 0.939610 0.456137 0.043 Uiso 1 1 calc R U . . .
H15B H 0.516574 0.929632 0.424249 0.043 Uiso 1 1 calc R U . . .
C16T C 0.5276(4) 0.9207(4) 0.5166(2) 0.0510(14) Uani 1 1 d . . . . .
H16A H 0.537892 0.983611 0.522195 0.076 Uiso 1 1 calc R U . . .
H16B H 0.494151 0.899027 0.549153 0.076 Uiso 1 1 calc R U . . .
H16C H 0.579709 0.889030 0.517206 0.076 Uiso 1 1 calc R U . . .
C17T C 0.4094(3) 0.7697(3) 0.48903(19) 0.0324(9) Uani 1 1 d . . . . .
H17A H 0.403099 0.706437 0.479746 0.039 Uiso 1 1 calc R U . . .
H17B H 0.437489 0.774573 0.529112 0.039 Uiso 1 1 calc R U . . .
C18T C 0.3260(3) 0.8100(4) 0.4924(2) 0.0455(12) Uani 1 1 d . . . . .
H18A H 0.295338 0.779777 0.523380 0.068 Uiso 1 1 calc R U . . .
H18B H 0.331313 0.872306 0.502769 0.068 Uiso 1 1 calc R U . . .
H18C H 0.296861 0.804047 0.453313 0.068 Uiso 1 1 calc R U . . .
N2T N 0.7646(2) 0.5022(2) 0.71656(18) 0.0358(9) Uani 1 1 d . . . . .
C21T C 0.6979(3) 0.4362(3) 0.7294(2) 0.0378(10) Uani 1 1 d . . . . .
H21A H 0.647729 0.468452 0.739547 0.045 Uiso 1 1 calc R U . . .
H21B H 0.685398 0.401866 0.692313 0.045 Uiso 1 1 calc R U . . .
C22T C 0.7199(4) 0.3731(4) 0.7803(3) 0.0493(13) Uani 1 1 d . . . . .
H22A H 0.674320 0.332574 0.786030 0.074 Uiso 1 1 calc R U . . .
H22B H 0.768650 0.339595 0.770195 0.074 Uiso 1 1 calc R U . . .
H22C H 0.730936 0.406261 0.817486 0.074 Uiso 1 1 calc R U . . .
C23T C 0.8430(4) 0.4559(3) 0.6982(3) 0.0464(12) Uani 1 1 d . . . . .
H23A H 0.862052 0.416755 0.731394 0.056 Uiso 1 1 calc R U . . .
H23B H 0.885892 0.500595 0.692376 0.056 Uiso 1 1 calc R U . . .
C24T C 0.8319(5) 0.4012(5) 0.6399(3) 0.0698(18) Uani 1 1 d . . . . .
H24A H 0.883937 0.373395 0.630598 0.105 Uiso 1 1 calc R U . . .
H24B H 0.790505 0.355836 0.645614 0.105 Uiso 1 1 calc R U . . .
H24C H 0.814364 0.439741 0.606566 0.105 Uiso 1 1 calc R U . . .
C25T C 0.7297(4) 0.5586(3) 0.6650(2) 0.0459(14) Uani 1 1 d . . . . .
H25A H 0.709275 0.519472 0.632148 0.055 Uiso 1 1 calc R U . . .
H25B H 0.682461 0.592130 0.679484 0.055 Uiso 1 1 calc R U . . .
C26T C 0.7896(4) 0.6214(3) 0.6400(3) 0.0512(14) Uani 1 1 d . . . . .
H26A H 0.763102 0.655256 0.607240 0.077 Uiso 1 1 calc R U . . .
H26B H 0.809073 0.661552 0.671895 0.077 Uiso 1 1 calc R U . . .
H26C H 0.835921 0.588805 0.624500 0.077 Uiso 1 1 calc R U . . .
C27T C 0.7864(4) 0.5576(4) 0.7709(3) 0.0448(13) Uani 1 1 d . . . . .
H27A H 0.816804 0.520636 0.800684 0.054 Uiso 1 1 calc R U . . .
H27B H 0.823573 0.605013 0.758475 0.054 Uiso 1 1 calc R U . . .
C28T C 0.7171(4) 0.5976(4) 0.8005(3) 0.0586(16) Uani 1 1 d . . . . .
H28A H 0.737158 0.632201 0.835137 0.088 Uiso 1 1 calc R U . . .
H28B H 0.687331 0.635932 0.771886 0.088 Uiso 1 1 calc R U . . .
H28C H 0.680546 0.551357 0.814194 0.088 Uiso 1 1 calc R U . . .
N3T N 0.4704(2) 0.2553(2) 0.43286(15) 0.0314(7) Uani 1 1 d D U . . .
C31T C 0.4702(5) 0.2639(5) 0.5001(3) 0.0309(15) Uani 0.567(6) 1 d D U P A 1
H31A H 0.452447 0.324048 0.510276 0.037 Uiso 0.567(6) 1 calc R U P A 1
H31B H 0.526799 0.256397 0.516395 0.037 Uiso 0.567(6) 1 calc R U P A 1
C32T C 0.4155(5) 0.1987(5) 0.5313(4) 0.0339(17) Uani 0.567(6) 1 d D U P A 1
H32A H 0.418933 0.208755 0.574869 0.051 Uiso 0.567(6) 1 calc R U P A 1
H32B H 0.358896 0.206513 0.516446 0.051 Uiso 0.567(6) 1 calc R U P A 1
H32C H 0.433392 0.138730 0.522577 0.051 Uiso 0.567(6) 1 calc R U P A 1
C33T C 0.4973(5) 0.1695(5) 0.4124(3) 0.0351(18) Uani 0.567(6) 1 d D U P A 1
H33A H 0.458082 0.124901 0.426061 0.042 Uiso 0.567(6) 1 calc R U P A 1
H33B H 0.550868 0.156417 0.432406 0.042 Uiso 0.567(6) 1 calc R U P A 1
C34T C 0.5058(7) 0.1587(7) 0.3445(4) 0.053(3) Uani 0.567(6) 1 d D U P A 1
H34A H 0.524043 0.098927 0.335776 0.080 Uiso 0.567(6) 1 calc R U P A 1
H34B H 0.452781 0.169369 0.323874 0.080 Uiso 0.567(6) 1 calc R U P A 1
H34C H 0.545862 0.200984 0.330238 0.080 Uiso 0.567(6) 1 calc R U P A 1
C35T C 0.3804(4) 0.2721(5) 0.4062(4) 0.0310(16) Uani 0.567(6) 1 d D U P A 1
H35A H 0.382767 0.277173 0.361854 0.037 Uiso 0.567(6) 1 calc R U P A 1
H35B H 0.346703 0.219985 0.414933 0.037 Uiso 0.567(6) 1 calc R U P A 1
C36T C 0.3373(5) 0.3528(5) 0.4296(5) 0.0333(17) Uani 0.567(6) 1 d D U P A 1
H36A H 0.282659 0.356997 0.410437 0.050 Uiso 0.567(6) 1 calc R U P A 1
H36B H 0.332694 0.348013 0.473348 0.050 Uiso 0.567(6) 1 calc R U P A 1
H36C H 0.368864 0.405369 0.420113 0.050 Uiso 0.567(6) 1 calc R U P A 1
C37T C 0.5190(4) 0.3332(5) 0.4080(3) 0.0324(16) Uani 0.567(6) 1 d D U P A 1
H37A H 0.512425 0.334221 0.363539 0.039 Uiso 0.567(6) 1 calc R U P A 1
H37B H 0.496725 0.388758 0.423691 0.039 Uiso 0.567(6) 1 calc R U P A 1
C38T C 0.6093(5) 0.3268(8) 0.4258(5) 0.043(2) Uani 0.567(6) 1 d D U P A 1
H38A H 0.638263 0.377170 0.409303 0.064 Uiso 0.567(6) 1 calc R U P A 1
H38B H 0.616005 0.326814 0.469810 0.064 Uiso 0.567(6) 1 calc R U P A 1
H38C H 0.631694 0.272314 0.409698 0.064 Uiso 0.567(6) 1 calc R U P A 1
C31U C 0.4899(7) 0.1735(7) 0.4766(4) 0.040(2) Uani 0.433(6) 1 d D U P A 2
H31C H 0.451430 0.125316 0.466083 0.048 Uiso 0.433(6) 1 calc R U P A 2
H31D H 0.545809 0.152177 0.469324 0.048 Uiso 0.433(6) 1 calc R U P A 2
C32U C 0.4838(9) 0.1944(8) 0.5428(4) 0.046(3) Uani 0.433(6) 1 d D U P A 2
H32D H 0.496406 0.141674 0.566683 0.069 Uiso 0.433(6) 1 calc R U P A 2
H32E H 0.522714 0.240997 0.553999 0.069 Uiso 0.433(6) 1 calc R U P A 2
H32F H 0.428215 0.214101 0.550754 0.069 Uiso 0.433(6) 1 calc R U P A 2
C33U C 0.4950(7) 0.2219(6) 0.3711(4) 0.035(2) Uani 0.433(6) 1 d D U P A 2
H33C H 0.552721 0.202474 0.374428 0.042 Uiso 0.433(6) 1 calc R U P A 2
H33D H 0.492243 0.271645 0.342429 0.042 Uiso 0.433(6) 1 calc R U P A 2
C34U C 0.4438(10) 0.1463(8) 0.3443(5) 0.048(3) Uani 0.433(6) 1 d D U P A 2
H34D H 0.464603 0.130034 0.305014 0.072 Uiso 0.433(6) 1 calc R U P A 2
H34E H 0.447397 0.095612 0.371461 0.072 Uiso 0.433(6) 1 calc R U P A 2
H34F H 0.386737 0.164990 0.339367 0.072 Uiso 0.433(6) 1 calc R U P A 2
C35U C 0.3851(6) 0.2745(8) 0.4395(6) 0.041(2) Uani 0.433(6) 1 d D U P A 2
H35C H 0.376304 0.295419 0.480960 0.049 Uiso 0.433(6) 1 calc R U P A 2
H35D H 0.352620 0.220343 0.432849 0.049 Uiso 0.433(6) 1 calc R U P A 2
C36U C 0.3570(8) 0.3440(8) 0.3947(6) 0.042(3) Uani 0.433(6) 1 d D U P A 2
H36D H 0.298920 0.356317 0.399789 0.063 Uiso 0.433(6) 1 calc R U P A 2
H36E H 0.388737 0.397811 0.401723 0.063 Uiso 0.433(6) 1 calc R U P A 2
H36F H 0.365092 0.322859 0.353691 0.063 Uiso 0.433(6) 1 calc R U P A 2
C37U C 0.5294(6) 0.3272(6) 0.4522(5) 0.037(2) Uani 0.433(6) 1 d D U P A 2
H37C H 0.515099 0.346478 0.493106 0.045 Uiso 0.433(6) 1 calc R U P A 2
H37D H 0.519971 0.377887 0.424912 0.045 Uiso 0.433(6) 1 calc R U P A 2
C38U C 0.6201(6) 0.3069(9) 0.4537(6) 0.041(3) Uani 0.433(6) 1 d D U P A 2
H38D H 0.650856 0.359002 0.466973 0.061 Uiso 0.433(6) 1 calc R U P A 2
H38E H 0.631570 0.258429 0.481810 0.061 Uiso 0.433(6) 1 calc R U P A 2
H38F H 0.636464 0.289987 0.413294 0.061 Uiso 0.433(6) 1 calc R U P A 2
N4T N 0.2107(3) 0.4892(3) 0.72497(18) 0.0479(11) Uani 1 1 d D . . B 1
C41T C 0.3002(4) 0.4887(4) 0.7344(2) 0.0523(14) Uani 1 1 d D . . B 1
H41A H 0.322305 0.545181 0.720055 0.063 Uiso 1 1 calc R U . B 1
H41B H 0.323304 0.441277 0.709673 0.063 Uiso 1 1 calc R U . B 1
C42T C 0.3278(5) 0.4752(6) 0.7997(3) 0.076(2) Uani 1 1 d D . . B 1
H42A H 0.387644 0.475534 0.803004 0.115 Uiso 1 1 calc R U . B 1
H42B H 0.306326 0.522729 0.824389 0.115 Uiso 1 1 calc R U . B 1
H42C H 0.307326 0.418742 0.813999 0.115 Uiso 1 1 calc R U . B 1
C43T C 0.1731(4) 0.3995(3) 0.7402(2) 0.0541(15) Uani 1 1 d D . . B 1
H43A H 0.177084 0.391118 0.784405 0.065 Uiso 1 1 calc R U . B 1
H43B H 0.114432 0.400381 0.727967 0.065 Uiso 1 1 calc R U . B 1
C44T C 0.2130(5) 0.3221(4) 0.7103(3) 0.0655(18) Uani 1 1 d D . . B 1
H44A H 0.185793 0.267725 0.722187 0.098 Uiso 1 1 calc R U . B 1
H44B H 0.208100 0.328761 0.666457 0.098 Uiso 1 1 calc R U . B 1
H44C H 0.270855 0.319483 0.722987 0.098 Uiso 1 1 calc R U . B 1
C45T C 0.1938(4) 0.5097(4) 0.6583(2) 0.0503(14) Uani 1 1 d D . . B 1
H45A H 0.222467 0.564710 0.648279 0.060 Uiso 1 1 calc R U . B 1
H45B H 0.217147 0.462030 0.633954 0.060 Uiso 1 1 calc R U . B 1
C46T C 0.1076(4) 0.5193(4) 0.6409(3) 0.0600(16) Uani 1 1 d D . . B 1
H46A H 0.102178 0.532268 0.597696 0.090 Uiso 1 1 calc R U . B 1
H46B H 0.078690 0.464607 0.649436 0.090 Uiso 1 1 calc R U . B 1
H46C H 0.084021 0.567479 0.663788 0.090 Uiso 1 1 calc R U . B 1
C47T C 0.1680(5) 0.5542(4) 0.7644(3) 0.0529(15) Uani 1 1 d D . . B 1
H47A H 0.178899 0.538751 0.807208 0.064 Uiso 1 1 calc R U . B 1
H47B H 0.108325 0.550502 0.756103 0.064 Uiso 1 1 calc R U . B 1
C48T C 0.1966(4) 0.6485(3) 0.7535(3) 0.0565(15) Uani 1 1 d D . . B 1
H48A H 0.167569 0.688621 0.779783 0.085 Uiso 1 1 calc R U . B 1
H48B H 0.255454 0.652673 0.762366 0.085 Uiso 1 1 calc R U . B 1
H48C H 0.184911 0.664419 0.711284 0.085 Uiso 1 1 calc R U . B 1
N1S N 0.8111(3) 0.5321(3) 0.4247(3) 0.0512(12) Uani 1 1 d . . . C 1
C11S C 0.7522(3) 0.5455(3) 0.44830(19) 0.0284(8) Uani 1 1 d . . . C 1
C12S C 0.6766(3) 0.5649(3) 0.4772(2) 0.0384(10) Uani 1 1 d . . . C 1
H12D H 0.680310 0.623000 0.496060 0.058 Uiso 1 1 calc R U . C 1
H12E H 0.666771 0.520473 0.508004 0.058 Uiso 1 1 calc R U . C 1
H12F H 0.631436 0.564409 0.447020 0.058 Uiso 1 1 calc R U . C 1
N2S N 0.4755(3) 0.1515(3) 0.7394(2) 0.0468(11) Uani 1 1 d . . . D 1
C21S C 0.4880(3) 0.2198(3) 0.72066(18) 0.0297(9) Uani 1 1 d . . . D 1
C22S C 0.5059(4) 0.3048(4) 0.6955(3) 0.0493(13) Uani 1 1 d . . . D 1
H22D H 0.555829 0.301074 0.672554 0.074 Uiso 1 1 calc R U . D 1
H22E H 0.513806 0.347639 0.728148 0.074 Uiso 1 1 calc R U . D 1
H22F H 0.460330 0.323475 0.668743 0.074 Uiso 1 1 calc R U . D 1
N3S N 0.1523(4) 0.5395(5) 0.4065(3) 0.060(2) Uani 0.837(10) 1 d D U P E 1
C31S C 0.1961(3) 0.5378(4) 0.4461(2) 0.0306(12) Uani 0.837(10) 1 d D U P E 1
C32S C 0.2496(7) 0.5405(6) 0.5000(4) 0.041(2) Uani 0.837(10) 1 d D U P E 1
H32G H 0.243626 0.597348 0.520137 0.062 Uiso 0.837(10) 1 calc R U P E 1
H32H H 0.306372 0.532861 0.488632 0.062 Uiso 0.837(10) 1 calc R U P E 1
H32I H 0.234595 0.493284 0.527466 0.062 Uiso 0.837(10) 1 calc R U P E 1
N4S N 0.1982(15) 0.6192(18) 0.3978(10) 0.042(5) Uani 0.163(10) 1 d D U P E 2
C41S C 0.2169(19) 0.581(2) 0.4393(11) 0.036(4) Uani 0.163(10) 1 d D U P E 2
C42S C 0.255(3) 0.522(3) 0.4866(15) 0.035(6) Uani 0.163(10) 1 d D U P E 2
H42G H 0.278146 0.470443 0.467317 0.053 Uiso 0.163(10) 1 calc R U P E 2
H42H H 0.213043 0.503456 0.514377 0.053 Uiso 0.163(10) 1 calc R U P E 2
H42I H 0.298170 0.553941 0.509040 0.053 Uiso 0.163(10) 1 calc R U P E 2
O1S O 0.5506(3) 0.5502(3) 0.34467(16) 0.0539(10) Uani 1 1 d D . . . .
H1S1 H 0.525(3) 0.548(3) 0.3777(15) 0.081 Uiso 1 1 d D U . . .
H1S2 H 0.531(3) 0.522(2) 0.3141(17) 0.081 Uiso 1 1 d D U . . .
O2S O 0.7104(3) 0.8029(3) 0.53332(19) 0.0606(12) Uani 1 1 d D . . . .
H2S1 H 0.676(2) 0.7697(15) 0.550(3) 0.091 Uiso 1 1 d D U . . .
H2S2 H 0.7511(16) 0.825(2) 0.551(3) 0.091 Uiso 1 1 d D U . . .
O3S O 0.4046(3) 0.7038(3) 0.73660(19) 0.0581(11) Uani 1 1 d D . . . .
H3S1 H 0.389(3) 0.686(4) 0.7011(11) 0.087 Uiso 1 1 d D U . . .
H3S2 H 0.4404(13) 0.672(4) 0.758(2) 0.087 Uiso 1 1 d D U . . .
O4S O 0.6688(3) 0.2204(3) 0.5974(2) 0.0652(13) Uani 1 1 d D . . . .
H4S1 H 0.7208(19) 0.212(5) 0.6020(9) 0.098 Uiso 1 1 d D U . . .
H4S2 H 0.653(4) 0.273(2) 0.5934(9) 0.098 Uiso 1 1 d D U . . .
O5S O 0.5175(4) 0.8150(3) 0.6766(3) 0.0823(17) Uani 1 1 d D . . . .
H5S1 H 0.526(4) 0.765(3) 0.658(2) 0.124 Uiso 1 1 d D U . . .
H5S2 H 0.4804(17) 0.812(6) 0.7040(12) 0.124 Uiso 1 1 d D U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 1.918(4) . ?
Fe1 C5 1.919(4) . ?
Fe1 C2 1.920(4) . ?
Fe1 C3 1.922(5) . ?
Fe1 C4 1.924(4) . ?
Fe1 C1 1.926(5) . ?
C1 N1 1.174(6) . ?
C2 N2 1.164(6) . ?
C3 N3 1.168(6) . ?
C4 N4 1.170(6) . ?
C5 N5 1.165(6) . ?
C6 N6 1.156(6) . ?
N1T C13T 1.509(5) . ?
N1T C15T 1.512(5) . ?
N1T C11T 1.517(5) . ?
N1T C17T 1.518(5) . ?
C11T C12T 1.492(7) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T C14T 1.522(6) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T H14A 0.9800 . ?
C14T H14B 0.9800 . ?
C14T H14C 0.9800 . ?
C15T C16T 1.514(7) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
C17T C18T 1.502(7) . ?
C17T H17A 0.9900 . ?
C17T H17B 0.9900 . ?
C18T H18A 0.9800 . ?
C18T H18B 0.9800 . ?
C18T H18C 0.9800 . ?
N2T C27T 1.505(6) . ?
N2T C21T 1.519(6) . ?
N2T C25T 1.527(6) . ?
N2T C23T 1.533(7) . ?
C21T C22T 1.517(7) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C22T H22A 0.9800 . ?
C22T H22B 0.9800 . ?
C22T H22C 0.9800 . ?
C23T C24T 1.544(9) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C24T H24A 0.9800 . ?
C24T H24B 0.9800 . ?
C24T H24C 0.9800 . ?
C25T C26T 1.492(8) . ?
C25T H25A 0.9900 . ?
C25T H25B 0.9900 . ?
C26T H26A 0.9800 . ?
C26T H26B 0.9800 . ?
C26T H26C 0.9800 . ?
C27T C28T 1.463(9) . ?
C27T H27A 0.9900 . ?
C27T H27B 0.9900 . ?
C28T H28A 0.9800 . ?
C28T H28B 0.9800 . ?
C28T H28C 0.9800 . ?
N3T C35U 1.440(11) . ?
N3T C33T 1.458(7) . ?
N3T C31T 1.499(7) . ?
N3T C37U 1.513(9) . ?
N3T C33U 1.531(9) . ?
N3T C37T 1.540(8) . ?
N3T C35T 1.591(8) . ?
N3T C31U 1.605(10) . ?
C31T C32T 1.520(10) . ?
C31T H31A 0.9900 . ?
C31T H31B 0.9900 . ?
C32T H32A 0.9800 . ?
C32T H32B 0.9800 . ?
C32T H32C 0.9800 . ?
C33T C34T 1.527(10) . ?
C33T H33A 0.9900 . ?
C33T H33B 0.9900 . ?
C34T H34A 0.9800 . ?
C34T H34B 0.9800 . ?
C34T H34C 0.9800 . ?
C35T C36T 1.516(10) . ?
C35T H35A 0.9900 . ?
C35T H35B 0.9900 . ?
C36T H36A 0.9800 . ?
C36T H36B 0.9800 . ?
C36T H36C 0.9800 . ?
C37T C38T 1.520(10) . ?
C37T H37A 0.9900 . ?
C37T H37B 0.9900 . ?
C38T H38A 0.9800 . ?
C38T H38B 0.9800 . ?
C38T H38C 0.9800 . ?
C31U C32U 1.512(12) . ?
C31U H31C 0.9900 . ?
C31U H31D 0.9900 . ?
C32U H32D 0.9800 . ?
C32U H32E 0.9800 . ?
C32U H32F 0.9800 . ?
C33U C34U 1.531(12) . ?
C33U H33C 0.9900 . ?
C33U H33D 0.9900 . ?
C34U H34D 0.9800 . ?
C34U H34E 0.9800 . ?
C34U H34F 0.9800 . ?
C35U C36U 1.512(12) . ?
C35U H35C 0.9900 . ?
C35U H35D 0.9900 . ?
C36U H36D 0.9800 . ?
C36U H36E 0.9800 . ?
C36U H36F 0.9800 . ?
C37U C38U 1.516(13) . ?
C37U H37C 0.9900 . ?
C37U H37D 0.9900 . ?
C38U H38D 0.9800 . ?
C38U H38E 0.9800 . ?
C38U H38F 0.9800 . ?
N4T C41T 1.473(8) . ?
N4T C47T 1.509(6) . ?
N4T C45T 1.529(6) . ?
N4T C43T 1.540(6) . ?
C41T C42T 1.519(8) . ?
C41T H41A 0.9900 . ?
C41T H41B 0.9900 . ?
C42T H42A 0.9800 . ?
C42T H42B 0.9800 . ?
C42T H42C 0.9800 . ?
C43T C44T 1.513(8) . ?
C43T H43A 0.9900 . ?
C43T H43B 0.9900 . ?
C44T H44A 0.9800 . ?
C44T H44B 0.9800 . ?
C44T H44C 0.9800 . ?
C45T C46T 1.457(9) . ?
C45T H45A 0.9900 . ?
C45T H45B 0.9900 . ?
C46T H46A 0.9800 . ?
C46T H46B 0.9800 . ?
C46T H46C 0.9800 . ?
C47T C48T 1.531(7) . ?
C47T H47A 0.9900 . ?
C47T H47B 0.9900 . ?
C48T H48A 0.9800 . ?
C48T H48B 0.9800 . ?
C48T H48C 0.9800 . ?
N1S C11S 1.134(7) . ?
C11S C12S 1.445(7) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
N2S C21S 1.141(6) . ?
C21S C22S 1.444(6) . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S H22F 0.9800 . ?
N3S C31S 1.116(8) . ?
C31S C32S 1.458(9) . ?
C32S H32G 0.9800 . ?
C32S H32H 0.9800 . ?
C32S H32I 0.9800 . ?
N4S C41S 1.12(2) . ?
C41S C42S 1.50(2) . ?
C42S H42G 0.9800 . ?
C42S H42H 0.9800 . ?
C42S H42I 0.9800 . ?
O1S H1S1 0.86(3) . ?
O1S H1S2 0.86(3) . ?
O2S H2S1 0.85(3) . ?
O2S H2S2 0.83(3) . ?
O3S H3S1 0.86(3) . ?
O3S H3S2 0.89(3) . ?
O4S H4S1 0.86(3) . ?
O4S H4S2 0.85(3) . ?
O5S H5S1 0.87(3) . ?
O5S H5S2 0.88(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
C6 Fe1 C5 177.67(19) . . ?
C6 Fe1 C2 88.27(17) . . ?
C5 Fe1 C2 92.74(18) . . ?
C6 Fe1 C3 92.17(18) . . ?
C5 Fe1 C3 89.95(16) . . ?
C2 Fe1 C3 89.28(18) . . ?
C6 Fe1 C4 89.68(15) . . ?
C5 Fe1 C4 89.35(17) . . ?
C2 Fe1 C4 177.7(2) . . ?
C3 Fe1 C4 89.78(17) . . ?
C6 Fe1 C1 88.47(17) . . ?
C5 Fe1 C1 89.46(19) . . ?
C2 Fe1 C1 88.10(19) . . ?
C3 Fe1 C1 177.29(18) . . ?
C4 Fe1 C1 92.86(17) . . ?
N1 C1 Fe1 176.4(4) . . ?
N2 C2 Fe1 177.2(4) . . ?
N3 C3 Fe1 179.1(4) . . ?
N4 C4 Fe1 178.6(4) . . ?
N5 C5 Fe1 179.0(4) . . ?
N6 C6 Fe1 178.0(4) . . ?
C13T N1T C15T 112.8(3) . . ?
C13T N1T C11T 111.1(3) . . ?
C15T N1T C11T 105.2(3) . . ?
C13T N1T C17T 105.3(3) . . ?
C15T N1T C17T 112.2(3) . . ?
C11T N1T C17T 110.5(3) . . ?
C12T C11T N1T 115.2(4) . . ?
C12T C11T H11A 108.5 . . ?
N1T C11T H11A 108.5 . . ?
C12T C11T H11B 108.5 . . ?
N1T C11T H11B 108.5 . . ?
H11A C11T H11B 107.5 . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
H12A C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
N1T C13T C14T 114.5(3) . . ?
N1T C13T H13A 108.6 . . ?
C14T C13T H13A 108.6 . . ?
N1T C13T H13B 108.6 . . ?
C14T C13T H13B 108.6 . . ?
H13A C13T H13B 107.6 . . ?
C13T C14T H14A 109.5 . . ?
C13T C14T H14B 109.5 . . ?
H14A C14T H14B 109.5 . . ?
C13T C14T H14C 109.5 . . ?
H14A C14T H14C 109.5 . . ?
H14B C14T H14C 109.5 . . ?
N1T C15T C16T 114.7(4) . . ?
N1T C15T H15A 108.6 . . ?
C16T C15T H15A 108.6 . . ?
N1T C15T H15B 108.6 . . ?
C16T C15T H15B 108.6 . . ?
H15A C15T H15B 107.6 . . ?
C15T C16T H16A 109.5 . . ?
C15T C16T H16B 109.5 . . ?
H16A C16T H16B 109.5 . . ?
C15T C16T H16C 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C18T C17T N1T 114.6(3) . . ?
C18T C17T H17A 108.6 . . ?
N1T C17T H17A 108.6 . . ?
C18T C17T H17B 108.6 . . ?
N1T C17T H17B 108.6 . . ?
H17A C17T H17B 107.6 . . ?
C17T C18T H18A 109.5 . . ?
C17T C18T H18B 109.5 . . ?
H18A C18T H18B 109.5 . . ?
C17T C18T H18C 109.5 . . ?
H18A C18T H18C 109.5 . . ?
H18B C18T H18C 109.5 . . ?
C27T N2T C21T 111.9(4) . . ?
C27T N2T C25T 111.0(4) . . ?
C21T N2T C25T 105.1(3) . . ?
C27T N2T C23T 107.1(4) . . ?
C21T N2T C23T 111.1(4) . . ?
C25T N2T C23T 110.7(4) . . ?
C22T C21T N2T 113.9(4) . . ?
C22T C21T H21A 108.8 . . ?
N2T C21T H21A 108.8 . . ?
C22T C21T H21B 108.8 . . ?
N2T C21T H21B 108.8 . . ?
H21A C21T H21B 107.7 . . ?
C21T C22T H22A 109.5 . . ?
C21T C22T H22B 109.5 . . ?
H22A C22T H22B 109.5 . . ?
C21T C22T H22C 109.5 . . ?
H22A C22T H22C 109.5 . . ?
H22B C22T H22C 109.5 . . ?
N2T C23T C24T 113.4(5) . . ?
N2T C23T H23A 108.9 . . ?
C24T C23T H23A 108.9 . . ?
N2T C23T H23B 108.9 . . ?
C24T C23T H23B 108.9 . . ?
H23A C23T H23B 107.7 . . ?
C23T C24T H24A 109.5 . . ?
C23T C24T H24B 109.5 . . ?
H24A C24T H24B 109.5 . . ?
C23T C24T H24C 109.5 . . ?
H24A C24T H24C 109.5 . . ?
H24B C24T H24C 109.5 . . ?
C26T C25T N2T 113.9(4) . . ?
C26T C25T H25A 108.8 . . ?
N2T C25T H25A 108.8 . . ?
C26T C25T H25B 108.8 . . ?
N2T C25T H25B 108.8 . . ?
H25A C25T H25B 107.7 . . ?
C25T C26T H26A 109.5 . . ?
C25T C26T H26B 109.5 . . ?
H26A C26T H26B 109.5 . . ?
C25T C26T H26C 109.5 . . ?
H26A C26T H26C 109.5 . . ?
H26B C26T H26C 109.5 . . ?
C28T C27T N2T 115.3(4) . . ?
C28T C27T H27A 108.4 . . ?
N2T C27T H27A 108.4 . . ?
C28T C27T H27B 108.4 . . ?
N2T C27T H27B 108.4 . . ?
H27A C27T H27B 107.5 . . ?
C27T C28T H28A 109.5 . . ?
C27T C28T H28B 109.5 . . ?
H28A C28T H28B 109.5 . . ?
C27T C28T H28C 109.5 . . ?
H28A C28T H28C 109.5 . . ?
H28B C28T H28C 109.5 . . ?
C33T N3T C31T 113.6(5) . . ?
C35U N3T C37U 115.9(7) . . ?
C35U N3T C33U 116.5(7) . . ?
C37U N3T C33U 108.0(6) . . ?
C33T N3T C37T 114.4(5) . . ?
C31T N3T C37T 108.0(4) . . ?
C33T N3T C35T 108.3(4) . . ?
C31T N3T C35T 108.8(5) . . ?
C37T N3T C35T 103.1(5) . . ?
C35U N3T C31U 105.6(6) . . ?
C37U N3T C31U 106.2(6) . . ?
C33U N3T C31U 103.3(6) . . ?
N3T C31T C32T 114.8(6) . . ?
N3T C31T H31A 108.6 . . ?
C32T C31T H31A 108.6 . . ?
N3T C31T H31B 108.6 . . ?
C32T C31T H31B 108.6 . . ?
H31A C31T H31B 107.5 . . ?
C31T C32T H32A 109.5 . . ?
C31T C32T H32B 109.5 . . ?
H32A C32T H32B 109.5 . . ?
C31T C32T H32C 109.5 . . ?
H32A C32T H32C 109.5 . . ?
H32B C32T H32C 109.5 . . ?
N3T C33T C34T 116.3(7) . . ?
N3T C33T H33A 108.2 . . ?
C34T C33T H33A 108.2 . . ?
N3T C33T H33B 108.2 . . ?
C34T C33T H33B 108.2 . . ?
H33A C33T H33B 107.4 . . ?
C33T C34T H34A 109.5 . . ?
C33T C34T H34B 109.5 . . ?
H34A C34T H34B 109.5 . . ?
C33T C34T H34C 109.5 . . ?
H34A C34T H34C 109.5 . . ?
H34B C34T H34C 109.5 . . ?
C36T C35T N3T 116.0(6) . . ?
C36T C35T H35A 108.3 . . ?
N3T C35T H35A 108.3 . . ?
C36T C35T H35B 108.3 . . ?
N3T C35T H35B 108.3 . . ?
H35A C35T H35B 107.4 . . ?
C35T C36T H36A 109.5 . . ?
C35T C36T H36B 109.5 . . ?
H36A C36T H36B 109.5 . . ?
C35T C36T H36C 109.5 . . ?
H36A C36T H36C 109.5 . . ?
H36B C36T H36C 109.5 . . ?
C38T C37T N3T 111.6(7) . . ?
C38T C37T H37A 109.3 . . ?
N3T C37T H37A 109.3 . . ?
C38T C37T H37B 109.3 . . ?
N3T C37T H37B 109.3 . . ?
H37A C37T H37B 108.0 . . ?
C37T C38T H38A 109.5 . . ?
C37T C38T H38B 109.5 . . ?
H38A C38T H38B 109.5 . . ?
C37T C38T H38C 109.5 . . ?
H38A C38T H38C 109.5 . . ?
H38B C38T H38C 109.5 . . ?
C32U C31U N3T 114.0(8) . . ?
C32U C31U H31C 108.8 . . ?
N3T C31U H31C 108.8 . . ?
C32U C31U H31D 108.8 . . ?
N3T C31U H31D 108.8 . . ?
H31C C31U H31D 107.6 . . ?
C31U C32U H32D 109.5 . . ?
C31U C32U H32E 109.5 . . ?
H32D C32U H32E 109.5 . . ?
C31U C32U H32F 109.5 . . ?
H32D C32U H32F 109.5 . . ?
H32E C32U H32F 109.5 . . ?
N3T C33U C34U 116.1(9) . . ?
N3T C33U H33C 108.3 . . ?
C34U C33U H33C 108.3 . . ?
N3T C33U H33D 108.3 . . ?
C34U C33U H33D 108.3 . . ?
H33C C33U H33D 107.4 . . ?
C33U C34U H34D 109.5 . . ?
C33U C34U H34E 109.5 . . ?
H34D C34U H34E 109.5 . . ?
C33U C34U H34F 109.5 . . ?
H34D C34U H34F 109.5 . . ?
H34E C34U H34F 109.5 . . ?
N3T C35U C36U 110.4(10) . . ?
N3T C35U H35C 109.6 . . ?
C36U C35U H35C 109.6 . . ?
N3T C35U H35D 109.6 . . ?
C36U C35U H35D 109.6 . . ?
H35C C35U H35D 108.1 . . ?
C35U C36U H36D 109.5 . . ?
C35U C36U H36E 109.5 . . ?
H36D C36U H36E 109.5 . . ?
C35U C36U H36F 109.5 . . ?
H36D C36U H36F 109.5 . . ?
H36E C36U H36F 109.5 . . ?
N3T C37U C38U 118.3(8) . . ?
N3T C37U H37C 107.7 . . ?
C38U C37U H37C 107.7 . . ?
N3T C37U H37D 107.7 . . ?
C38U C37U H37D 107.7 . . ?
H37C C37U H37D 107.1 . . ?
C37U C38U H38D 109.5 . . ?
C37U C38U H38E 109.5 . . ?
H38D C38U H38E 109.5 . . ?
C37U C38U H38F 109.5 . . ?
H38D C38U H38F 109.5 . . ?
H38E C38U H38F 109.5 . . ?
C41T N4T C47T 113.6(5) . . ?
C41T N4T C45T 106.5(4) . . ?
C47T N4T C45T 110.8(4) . . ?
C41T N4T C43T 111.6(5) . . ?
C47T N4T C43T 104.9(4) . . ?
C45T N4T C43T 109.5(4) . . ?
N4T C41T C42T 113.4(5) . . ?
N4T C41T H41A 108.9 . . ?
C42T C41T H41A 108.9 . . ?
N4T C41T H41B 108.9 . . ?
C42T C41T H41B 108.9 . . ?
H41A C41T H41B 107.7 . . ?
C41T C42T H42A 109.5 . . ?
C41T C42T H42B 109.5 . . ?
H42A C42T H42B 109.5 . . ?
C41T C42T H42C 109.5 . . ?
H42A C42T H42C 109.5 . . ?
H42B C42T H42C 109.5 . . ?
C44T C43T N4T 114.4(5) . . ?
C44T C43T H43A 108.7 . . ?
N4T C43T H43A 108.7 . . ?
C44T C43T H43B 108.7 . . ?
N4T C43T H43B 108.7 . . ?
H43A C43T H43B 107.6 . . ?
C43T C44T H44A 109.5 . . ?
C43T C44T H44B 109.5 . . ?
H44A C44T H44B 109.5 . . ?
C43T C44T H44C 109.5 . . ?
H44A C44T H44C 109.5 . . ?
H44B C44T H44C 109.5 . . ?
C46T C45T N4T 114.7(5) . . ?
C46T C45T H45A 108.6 . . ?
N4T C45T H45A 108.6 . . ?
C46T C45T H45B 108.6 . . ?
N4T C45T H45B 108.6 . . ?
H45A C45T H45B 107.6 . . ?
C45T C46T H46A 109.5 . . ?
C45T C46T H46B 109.5 . . ?
H46A C46T H46B 109.5 . . ?
C45T C46T H46C 109.5 . . ?
H46A C46T H46C 109.5 . . ?
H46B C46T H46C 109.5 . . ?
N4T C47T C48T 111.9(5) . . ?
N4T C47T H47A 109.2 . . ?
C48T C47T H47A 109.2 . . ?
N4T C47T H47B 109.2 . . ?
C48T C47T H47B 109.2 . . ?
H47A C47T H47B 107.9 . . ?
C47T C48T H48A 109.5 . . ?
C47T C48T H48B 109.5 . . ?
H48A C48T H48B 109.5 . . ?
C47T C48T H48C 109.5 . . ?
H48A C48T H48C 109.5 . . ?
H48B C48T H48C 109.5 . . ?
N1S C11S C12S 178.2(5) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
N2S C21S C22S 178.0(6) . . ?
C21S C22S H22D 109.5 . . ?
C21S C22S H22E 109.5 . . ?
H22D C22S H22E 109.5 . . ?
C21S C22S H22F 109.5 . . ?
H22D C22S H22F 109.5 . . ?
H22E C22S H22F 109.5 . . ?
N3S C31S C32S 175.8(7) . . ?
C31S C32S H32G 109.5 . . ?
C31S C32S H32H 109.5 . . ?
H32G C32S H32H 109.5 . . ?
C31S C32S H32I 109.5 . . ?
H32G C32S H32I 109.5 . . ?
H32H C32S H32I 109.5 . . ?
N4S C41S C42S 168(3) . . ?
C41S C42S H42G 109.5 . . ?
C41S C42S H42H 109.5 . . ?
H42G C42S H42H 109.5 . . ?
C41S C42S H42I 109.5 . . ?
H42G C42S H42I 109.5 . . ?
H42H C42S H42I 109.5 . . ?
H1S1 O1S H1S2 118(5) . . ?
H2S1 O2S H2S2 126(5) . . ?
H3S1 O3S H3S2 120(5) . . ?
H4S1 O4S H4S2 117(5) . . ?
H5S1 O5S H5S2 114(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13T N1T C11T C12T 57.8(5) . . . . ?
C15T N1T C11T C12T -179.9(4) . . . . ?
C17T N1T C11T C12T -58.6(5) . . . . ?
C15T N1T C13T C14T -57.6(5) . . . . ?
C11T N1T C13T C14T 60.2(5) . . . . ?
C17T N1T C13T C14T 179.8(4) . . . . ?
C13T N1T C15T C16T -58.7(5) . . . . ?
C11T N1T C15T C16T -179.9(4) . . . . ?
C17T N1T C15T C16T 60.0(5) . . . . ?
C13T N1T C17T C18T -173.2(4) . . . . ?
C15T N1T C17T C18T 63.8(5) . . . . ?
C11T N1T C17T C18T -53.2(5) . . . . ?
C27T N2T C21T C22T -59.0(6) . . . . ?
C25T N2T C21T C22T -179.6(5) . . . . ?
C23T N2T C21T C22T 60.6(5) . . . . ?
C27T N2T C23T C24T -175.9(5) . . . . ?
C21T N2T C23T C24T 61.7(6) . . . . ?
C25T N2T C23T C24T -54.7(6) . . . . ?
C27T N2T C25T C26T 65.9(6) . . . . ?
C21T N2T C25T C26T -172.9(5) . . . . ?
C23T N2T C25T C26T -52.9(6) . . . . ?
C21T N2T C27T C28T -49.7(6) . . . . ?
C25T N2T C27T C28T 67.3(6) . . . . ?
C23T N2T C27T C28T -171.7(5) . . . . ?
C33T N3T C31T C32T -59.5(8) . . . . ?
C37T N3T C31T C32T 172.5(6) . . . . ?
C35T N3T C31T C32T 61.2(7) . . . . ?
C31T N3T C33T C34T -175.1(7) . . . . ?
C37T N3T C33T C34T -50.5(9) . . . . ?
C35T N3T C33T C34T 63.9(9) . . . . ?
C33T N3T C35T C36T 171.8(7) . . . . ?
C31T N3T C35T C36T 47.9(9) . . . . ?
C37T N3T C35T C36T -66.6(8) . . . . ?
C33T N3T C37T C38T -59.5(7) . . . . ?
C31T N3T C37T C38T 68.1(7) . . . . ?
C35T N3T C37T C38T -176.9(6) . . . . ?
C35U N3T C31U C32U -66.6(11) . . . . ?
C37U N3T C31U C32U 57.0(11) . . . . ?
C33U N3T C31U C32U 170.6(9) . . . . ?
C35U N3T C33U C34U -49.2(11) . . . . ?
C37U N3T C33U C34U 178.2(9) . . . . ?
C31U N3T C33U C34U 66.0(10) . . . . ?
C37U N3T C35U C36U 69.5(12) . . . . ?
C33U N3T C35U C36U -59.3(12) . . . . ?
C31U N3T C35U C36U -173.3(9) . . . . ?
C35U N3T C37U C38U 172.5(10) . . . . ?
C33U N3T C37U C38U -54.7(11) . . . . ?
C31U N3T C37U C38U 55.6(11) . . . . ?
C47T N4T C41T C42T 53.9(7) . . . . ?
C45T N4T C41T C42T 176.1(5) . . . . ?
C43T N4T C41T C42T -64.5(6) . . . . ?
C41T N4T C43T C44T -50.7(6) . . . . ?
C47T N4T C43T C44T -174.1(5) . . . . ?
C45T N4T C43T C44T 66.9(7) . . . . ?
C41T N4T C45T C46T -175.8(5) . . . . ?
C47T N4T C45T C46T -51.8(6) . . . . ?
C43T N4T C45T C46T 63.5(6) . . . . ?
C41T N4T C47T C48T 59.6(7) . . . . ?
C45T N4T C47T C48T -60.2(7) . . . . ?
C43T N4T C47T C48T -178.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11T H11B N2S 0.99 2.53 3.356(6) 140.2 2_564
C13T H13A N4 0.99 2.56 3.487(5) 155.1 .
C13T H13B N6 0.99 2.61 3.536(5) 156.0 .
C15T H15A N1S 0.99 2.50 3.459(7) 163.7 3_455
C16T H16C O2S 0.98 2.53 3.499(8) 172.4 .
C21T H21A N2 0.99 2.56 3.513(7) 160.7 .
C21T H21B N3 0.99 2.64 3.512(6) 147.3 .
C24T H24A O5S 0.98 2.54 3.384(10) 144.0 3_545
C25T H25A N3 0.99 2.58 3.509(6) 156.1 .
C27T H27B N2S 0.99 2.64 3.505(8) 146.6 3
C31T H31A N5 0.99 2.66 3.400(9) 131.8 .
C33T H33B N3S 0.99 2.52 3.226(9) 128.4 3_545
C36T H36B O2S 0.98 2.54 3.247(10) 129.1 3_445
C36T H36C N4 0.98 2.65 3.543(9) 151.4 .
C37T H37B N4 0.99 2.49 3.466(9) 169.6 .
C32U H32E O4S 0.98 2.57 3.248(15) 126.6 .
C37U H37C N3 0.99 2.69 3.378(11) 127.2 .
C42T H42A N2 0.98 2.68 3.424(9) 133.2 .
C43T H43B O5S 0.99 2.32 3.146(9) 140.2 3_445
C45T H45A N1 0.99 2.58 3.525(7) 158.8 .
C46T H46B O5S 0.98 2.57 3.545(8) 173.9 3_445
C47T H47A N3S 0.99 2.56 3.481(8) 155.4 2_565
C47T H47B N2S 0.99 2.68 3.511(9) 141.7 3_455
C48T H48B O3S 0.98 2.65 3.543(9) 152.3 .
C12S H12E N3 0.98 2.62 3.593(6) 171.2 .
C12S H12F O1S 0.98 2.60 3.541(6) 161.3 .
C22S H22F N5 0.98 2.58 3.558(7) 173.5 .
C32S H32H N4 0.98 2.68 3.653(13) 170.2 .
O1S H1S1 N4 0.86(3) 2.01(3) 2.869(5) 178(7) .
O1S H1S2 N2 0.86(3) 2.07(3) 2.914(6) 167(6) 2_564
O2S H2S1 N6 0.85(3) 2.02(3) 2.869(5) 178(7) .
O2S H2S2 N5 0.83(3) 2.06(3) 2.895(5) 179(6) 3
O3S H3S1 N1 0.86(3) 2.14(3) 2.984(6) 169(7) .
O3S H3S2 N2 0.89(3) 2.44(6) 3.064(6) 127(6) .
O4S H4S1 N1 0.86(3) 2.04(3) 2.893(6) 169(7) 3_545
O4S H4S2 N3 0.85(3) 2.02(3) 2.869(5) 178(6) .
O5S H5S1 N6 0.87(3) 2.22(5) 2.992(7) 148(8) .
O5S H5S2 O3S 0.88(3) 2.20(7) 2.870(7) 133(8) .

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_v18101
_database_code_depnum_ccdc_archive 'CCDC 1877649'
loop_
_audit_author_name
_audit_author_address
'Mike Takase'
;California Institute of Technology
United States of America
;
_audit_update_record             
;
2018-11-07 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506),
 SHELXL-2017/1, and manual edit
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'B6 C114 F90 Fe N6, 4(C36 H30 N P2), 5.25(C H2 Cl2)'
_chemical_formula_sum            'C263.25 H130.49 B6 Cl10.49 F90 Fe N10 P8'
_chemical_formula_weight         5883.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.290(4)
_cell_length_b                   19.912(4)
_cell_length_c                   20.432(4)
_cell_angle_alpha                65.073(6)
_cell_angle_beta                 68.449(19)
_cell_angle_gamma                80.849(6)
_cell_volume                     6619(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.35
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1136 before and 0.0629 after correction. 
The Ratio of minimum to maximum transmission is 0.7413. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0410
1.00 0.00 1.00 0.0250
-1.00 0.00 -1.00 0.0400
0.00 -1.00 1.00 0.0590
0.00 1.00 -1.00 0.0330
1.00 0.00 0.00 0.0240
-1.00 0.00 0.00 0.0500
-2.00 -6.00 -3.00 0.1040
5.00 5.00 6.00 0.0600
-3.00 0.00 2.00 0.0560
5.00 -2.00 -8.00 0.0300
1.00 7.00 3.00 0.0680
3.00 -6.00 -7.00 0.0610
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            158484
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.7
_diffrn_reflns_theta_max         70.4
_diffrn_reflns_theta_min         2.4
_diffrn_ambient_temperature      100
_diffrn_detector                 'CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.69
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS HB'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19024
_reflns_number_total             24649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
'BIS V6.2.6/2017-03-27 & APEX3_2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1839
_refine_ls_number_reflns         24649
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1256P)²+8.9964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2117
_refine_ls_wR_factor_ref         0.2272
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl3A-C57A \\sim Cl4A-C57A \\sim Cl3B-C57B \\sim Cl4B-C57B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl5, Cl6, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2A, Cl2B, C56, Cl3A, Cl4A, C57A, Cl3B, Cl4B, C57B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H53A)=Sof(C51C)=Sof(H51C)=Sof(C52C)=Sof(H52C)=Sof(C54C)=Sof(H54C)=
 Sof(C55C)=Sof(H55C)=1-FVAR(1)
 Sof(H53B)=Sof(C51B)=Sof(H51B)=Sof(C52B)=Sof(H52B)=Sof(C54B)=Sof(H54B)=
 Sof(C55B)=Sof(H55B)=FVAR(1)
 Sof(Cl2B)=Sof(H56C)=Sof(H56D)=1-FVAR(2)
 Sof(Cl2A)=Sof(H56A)=Sof(H56B)=FVAR(2)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C57A)=Sof(H57A)=Sof(H57B)=FVAR(3)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C57B)=Sof(H57C)=Sof(H57D)=FVAR(4)
 Sof(Cl5)=Sof(Cl6)=Sof(C58)=Sof(H58A)=Sof(H58B)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C56(H56C,H56D), C56(H56A,H56B), C57A(H57A,H57B), C58(H58A,H58B), C57B(H57C,
 H57D)
5.b Aromatic/amide H refined with riding coordinates:
 C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C37B(H37B), C39B(H39B), C40B(H40B), C41B(H41B),
 C42B(H42B), C43B(H43B), C45B(H45B), C46B(H46B), C47B(H47B), C48B(H48B),
 C49B(H49B), C53B(H53B), C53B(H53A), C51B(H51B), C52B(H52B), C54B(H54B),
 C55B(H55B), C51C(H51C), C52C(H52C), C54C(H54C), C55C(H55C), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C27A(H27A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C39A(H39A), C40A(H40A), C41A(H41A), C42A(H42A),
 C43A(H43A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C51A(H51A), C52A(H52A), C53A(H53C), C54A(H54A), C55A(H55A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.500000 0.500000 0.500000 0.02428(16) Uani 1 2 d S T P . .
F1A F 0.23847(15) 0.49254(16) 0.55369(18) 0.0668(8) Uani 1 1 d . . . . .
F2A F 0.16121(19) 0.60273(18) 0.4794(3) 0.0964(12) Uani 1 1 d . . . . .
F3A F 0.1437(2) 0.6081(2) 0.3523(3) 0.1204(15) Uani 1 1 d . . . . .
F4A F 0.2033(4) 0.4978(4) 0.3014(3) 0.176(3) Uani 1 1 d . . . . .
F5A F 0.2768(2) 0.3871(2) 0.3756(2) 0.1083(15) Uani 1 1 d . . . . .
F6A F 0.26295(12) 0.23291(12) 0.52646(13) 0.0451(5) Uani 1 1 d . . . . .
F7A F 0.33649(14) 0.14724(12) 0.45326(14) 0.0515(6) Uani 1 1 d . . . . .
F8A F 0.47351(13) 0.18822(13) 0.34279(14) 0.0497(6) Uani 1 1 d . . . . .
F9A F 0.53619(14) 0.31346(16) 0.31331(15) 0.0622(7) Uani 1 1 d . . . . .
F10A F 0.46784(15) 0.39841(14) 0.38941(13) 0.0600(7) Uani 1 1 d . . . . .
F11A F 0.38244(13) 0.26394(12) 0.61583(13) 0.0484(5) Uani 1 1 d . . . . .
F12A F 0.31662(19) 0.16339(14) 0.75635(15) 0.0715(8) Uani 1 1 d . . . . .
F13A F 0.1661(2) 0.15894(18) 0.81929(16) 0.0920(11) Uani 1 1 d . . . . .
F14A F 0.08174(17) 0.2598(2) 0.73906(19) 0.0909(10) Uani 1 1 d . . . . .
F15A F 0.14623(13) 0.36077(16) 0.60078(15) 0.0596(6) Uani 1 1 d . . . . .
F1B F 0.64470(14) 0.38958(14) 0.31966(13) 0.0539(6) Uani 1 1 d . . . . .
F2B F 0.74523(18) 0.45890(16) 0.18364(15) 0.0723(8) Uani 1 1 d . . . . .
F3B F 0.89094(19) 0.4626(2) 0.16914(17) 0.0890(10) Uani 1 1 d . . . . .
F4B F 0.93221(17) 0.3960(3) 0.2956(2) 0.1109(14) Uani 1 1 d . . . . .
F5B F 0.83440(14) 0.3245(2) 0.43099(16) 0.0790(9) Uani 1 1 d . . . . .
F6B F 0.75354(16) 0.18162(15) 0.50564(19) 0.0705(8) Uani 1 1 d . . . . .
F7B F 0.80778(18) 0.12241(15) 0.6209(2) 0.0862(10) Uani 1 1 d . . . . .
F8B F 0.78294(18) 0.18933(19) 0.71964(18) 0.0855(10) Uani 1 1 d . . . . .
F9B F 0.70214(17) 0.31726(19) 0.69942(15) 0.0730(8) Uani 1 1 d . . . . .
F10B F 0.64820(15) 0.37700(14) 0.58624(15) 0.0559(6) Uani 1 1 d . . . . .
F11B F 0.53139(13) 0.24488(12) 0.58205(15) 0.0551(6) Uani 1 1 d . . . . .
F12B F 0.45493(16) 0.13540(14) 0.5966(2) 0.0847(10) Uani 1 1 d . . . . .
F13B F 0.5028(2) 0.07808(14) 0.4881(2) 0.0948(12) Uani 1 1 d . . . . .
F14B F 0.6322(3) 0.12754(17) 0.36948(19) 0.1075(14) Uani 1 1 d . . . . .
F15B F 0.7100(2) 0.23346(15) 0.35688(17) 0.0866(11) Uani 1 1 d . . . . .
F1C F 0.56730(17) 0.46752(17) 0.71205(14) 0.0708(8) Uani 1 1 d . . . . .
F2C F 0.5785(2) 0.5736(2) 0.75626(17) 0.0965(12) Uani 1 1 d . . . . .
F3C F 0.4631(3) 0.60213(19) 0.86909(18) 0.1026(13) Uani 1 1 d . . . . .
F4C F 0.3389(2) 0.51847(16) 0.93947(15) 0.0836(10) Uani 1 1 d . . . . .
F5C F 0.32434(15) 0.41679(13) 0.89528(12) 0.0535(6) Uani 1 1 d . . . . .
F6C F 0.35233(16) 0.25811(13) 0.89956(13) 0.0593(7) Uani 1 1 d . . . . .
F7C F 0.21228(19) 0.21828(17) 0.93747(18) 0.0866(10) Uani 1 1 d . . . . .
F8C F 0.12627(16) 0.30143(19) 0.85157(19) 0.0804(9) Uani 1 1 d . . . . .
F9C F 0.18478(14) 0.42376(16) 0.72450(16) 0.0634(7) Uani 1 1 d . . . . .
F10C F 0.32414(13) 0.46177(12) 0.68245(12) 0.0475(5) Uani 1 1 d . . . . .
F11C F 0.45474(17) 0.26977(13) 0.70610(15) 0.0601(7) Uani 1 1 d . . . . .
F12C F 0.5468(2) 0.15206(15) 0.7259(2) 0.0933(11) Uani 1 1 d . . . . .
F13C F 0.6251(2) 0.1201(2) 0.8198(2) 0.1132(15) Uani 1 1 d . . . . .
F14C F 0.6150(2) 0.2138(3) 0.8908(2) 0.1179(16) Uani 1 1 d . . . . .
F15C F 0.53057(18) 0.3340(2) 0.86637(16) 0.0776(9) Uani 1 1 d . . . . .
N1A N 0.37275(16) 0.41496(15) 0.51607(15) 0.0308(6) Uani 1 1 d . . . . .
N1B N 0.60723(16) 0.37588(15) 0.47420(15) 0.0303(6) Uani 1 1 d . . . . .
N1C N 0.46597(17) 0.42215(15) 0.67303(15) 0.0318(6) Uani 1 1 d . . . . .
C1A C 0.41940(19) 0.44733(17) 0.51181(17) 0.0288(7) Uani 1 1 d . . . . .
C2A C 0.2646(2) 0.4351(2) 0.4673(2) 0.0404(8) Uani 1 1 d . . . . .
C3A C 0.2323(2) 0.4920(2) 0.4906(3) 0.0504(10) Uani 1 1 d . . . . .
C4A C 0.1917(3) 0.5488(3) 0.4534(4) 0.0663(14) Uani 1 1 d . . . . .
C5A C 0.1824(3) 0.5509(3) 0.3895(4) 0.0791(17) Uani 1 1 d . . . . .
C6A C 0.2122(4) 0.4969(4) 0.3645(3) 0.093(2) Uani 1 1 d . . . . .
C7A C 0.2519(3) 0.4398(3) 0.4037(3) 0.0667(14) Uani 1 1 d . . . . .
C8A C 0.36155(19) 0.31992(18) 0.46506(19) 0.0307(7) Uani 1 1 d . . . . .
C9A C 0.33266(19) 0.25519(19) 0.4762(2) 0.0332(7) Uani 1 1 d . . . . .
C10A C 0.3685(2) 0.21017(19) 0.4376(2) 0.0358(8) Uani 1 1 d . . . . .
C11A C 0.4372(2) 0.2304(2) 0.3823(2) 0.0381(8) Uani 1 1 d . . . . .
C12A C 0.4690(2) 0.2937(2) 0.3682(2) 0.0412(8) Uani 1 1 d . . . . .
C13A C 0.4321(2) 0.3364(2) 0.4089(2) 0.0390(8) Uani 1 1 d . . . . .
C14A C 0.2689(2) 0.31786(19) 0.6010(2) 0.0361(8) Uani 1 1 d . . . . .
C15A C 0.3078(2) 0.2659(2) 0.6450(2) 0.0407(8) Uani 1 1 d . . . . .
C16A C 0.2747(3) 0.2130(2) 0.7175(2) 0.0516(11) Uani 1 1 d . . . . .
C17A C 0.1987(3) 0.2108(3) 0.7489(2) 0.0616(13) Uani 1 1 d . . . . .
C18A C 0.1569(3) 0.2607(3) 0.7091(3) 0.0599(12) Uani 1 1 d . . . . .
C19A C 0.1919(2) 0.3136(2) 0.6367(2) 0.0454(9) Uani 1 1 d . . . . .
C1B C 0.56616(18) 0.42256(17) 0.48305(17) 0.0275(7) Uani 1 1 d . . . . .
C2B C 0.7329(2) 0.3543(2) 0.3837(2) 0.0387(8) Uani 1 1 d . . . . .
C3B C 0.7154(2) 0.3896(2) 0.3167(2) 0.0422(9) Uani 1 1 d . . . . .
C4B C 0.7672(3) 0.4258(2) 0.2454(2) 0.0535(11) Uani 1 1 d . . . . .
C5B C 0.8399(3) 0.4276(3) 0.2384(3) 0.0622(13) Uani 1 1 d . . . . .
C6B C 0.8597(3) 0.3941(3) 0.3023(3) 0.0652(13) Uani 1 1 d . . . . .
C7B C 0.8073(2) 0.3584(3) 0.3719(2) 0.0527(10) Uani 1 1 d . . . . .
C8B C 0.6955(2) 0.2816(2) 0.5399(2) 0.0389(8) Uani 1 1 d . . . . .
C9B C 0.7374(2) 0.2164(2) 0.5538(3) 0.0502(10) Uani 1 1 d . . . . .
C10B C 0.7666(3) 0.1856(2) 0.6127(3) 0.0599(12) Uani 1 1 d . . . . .
C11B C 0.7542(3) 0.2183(3) 0.6623(3) 0.0591(12) Uani 1 1 d . . . . .
C12B C 0.7137(3) 0.2829(3) 0.6519(2) 0.0557(11) Uani 1 1 d . . . . .
C13B C 0.6855(2) 0.3126(2) 0.5919(2) 0.0442(9) Uani 1 1 d . . . . .
C14B C 0.6232(2) 0.24718(19) 0.4678(2) 0.0399(8) Uani 1 1 d . . . . .
C15B C 0.5578(2) 0.2187(2) 0.5270(3) 0.0462(9) Uani 1 1 d . . . . .
C16B C 0.5167(3) 0.1619(2) 0.5355(3) 0.0583(12) Uani 1 1 d . . . . .
C17B C 0.5406(3) 0.1328(2) 0.4832(3) 0.0651(14) Uani 1 1 d . . . . .
C18B C 0.6056(4) 0.1568(2) 0.4232(3) 0.0691(15) Uani 1 1 d . . . . .
C19B C 0.6467(3) 0.2138(2) 0.4160(3) 0.0579(12) Uani 1 1 d . . . . .
C1C C 0.48166(19) 0.45149(17) 0.60699(18) 0.0283(7) Uani 1 1 d . . . . .
C2C C 0.4428(3) 0.4416(2) 0.7958(2) 0.0476(10) Uani 1 1 d . . . . .
C3C C 0.5068(3) 0.4820(3) 0.7656(2) 0.0621(13) Uani 1 1 d . . . . .
C4C C 0.5147(4) 0.5355(3) 0.7889(3) 0.0743(17) Uani 1 1 d . . . . .
C5C C 0.4572(4) 0.5490(3) 0.8467(3) 0.0760(17) Uani 1 1 d . . . . .
C6C C 0.3947(4) 0.5077(3) 0.8815(2) 0.0671(15) Uani 1 1 d . . . . .
C7C C 0.3880(3) 0.4551(2) 0.8563(2) 0.0513(11) Uani 1 1 d . . . . .
C8C C 0.3484(2) 0.3605(2) 0.7864(2) 0.0406(9) Uani 1 1 d . . . . .
C9C C 0.3139(3) 0.2995(2) 0.8518(2) 0.0478(10) Uani 1 1 d . . . . .
C10C C 0.2404(3) 0.2793(3) 0.8735(2) 0.0585(12) Uani 1 1 d . . . . .
C11C C 0.1973(3) 0.3210(3) 0.8299(3) 0.0585(12) Uani 1 1 d . . . . .
C12C C 0.2264(3) 0.3821(2) 0.7667(2) 0.0507(10) Uani 1 1 d . . . . .
C13C C 0.3014(2) 0.4001(2) 0.7458(2) 0.0422(9) Uani 1 1 d . . . . .
C14C C 0.4891(2) 0.3088(2) 0.7828(2) 0.0452(9) Uani 1 1 d . . . . .
C15C C 0.4953(3) 0.2592(2) 0.7499(2) 0.0514(10) Uani 1 1 d . . . . .
C16C C 0.5416(3) 0.1974(2) 0.7607(3) 0.0668(14) Uani 1 1 d . . . . .
C17C C 0.5803(3) 0.1814(3) 0.8084(3) 0.0807(19) Uani 1 1 d . . . . .
C18C C 0.5752(3) 0.2274(4) 0.8432(3) 0.0791(18) Uani 1 1 d . . . . .
C19C C 0.5305(3) 0.2899(3) 0.8303(2) 0.0600(12) Uani 1 1 d . . . . .
B1A B 0.3153(2) 0.3722(2) 0.5120(2) 0.0319(8) Uani 1 1 d . . . . .
B1B B 0.6661(2) 0.3145(2) 0.4660(2) 0.0353(9) Uani 1 1 d . . . . .
B1C B 0.4355(3) 0.3829(2) 0.7617(2) 0.0380(9) Uani 1 1 d . . . . .
P1B P 0.12844(5) 0.17698(6) 0.38503(6) 0.0422(2) Uani 1 1 d . . . . .
P2B P 0.09829(6) 0.20806(6) 0.24429(6) 0.0442(2) Uani 1 1 d . . . . .
N2B N 0.08399(18) 0.1783(2) 0.3331(2) 0.0478(8) Uani 1 1 d . . . . .
C20B C 0.0755(2) 0.2240(3) 0.4459(2) 0.0465(9) Uani 1 1 d . . . . .
C21B C 0.0001(2) 0.2382(2) 0.4570(2) 0.0441(9) Uani 1 1 d . . . . .
H21B H -0.022782 0.226305 0.429272 0.053 Uiso 1 1 calc R . . . .
C22B C -0.0419(3) 0.2696(3) 0.5083(3) 0.0570(11) Uani 1 1 d . . . . .
H22B H -0.093438 0.279444 0.515831 0.068 Uiso 1 1 calc R . . . .
C23B C -0.0087(3) 0.2863(4) 0.5481(4) 0.088(2) Uani 1 1 d . . . . .
H23B H -0.037483 0.307936 0.583273 0.105 Uiso 1 1 calc R . . . .
C24B C 0.0653(3) 0.2725(5) 0.5382(4) 0.101(3) Uani 1 1 d . . . . .
H24B H 0.087289 0.283781 0.566983 0.121 Uiso 1 1 calc R . . . .
C25B C 0.1082(3) 0.2421(4) 0.4866(4) 0.0808(19) Uani 1 1 d . . . . .
H25B H 0.159920 0.233600 0.478858 0.097 Uiso 1 1 calc R . . . .
C26B C 0.1392(2) 0.0824(3) 0.4470(3) 0.0529(11) Uani 1 1 d . . . . .
C27B C 0.1832(3) 0.0646(3) 0.4931(3) 0.0671(14) Uani 1 1 d . . . . .
H27B H 0.209898 0.102523 0.490204 0.081 Uiso 1 1 calc R . . . .
C28B C 0.1885(3) -0.0070(4) 0.5424(3) 0.0862(19) Uani 1 1 d . . . . .
H28B H 0.218453 -0.018806 0.573779 0.103 Uiso 1 1 calc R . . . .
C29B C 0.1503(4) -0.0613(4) 0.5459(4) 0.098(2) Uani 1 1 d . . . . .
H29B H 0.153930 -0.110886 0.580245 0.118 Uiso 1 1 calc R . . . .
C30B C 0.1069(4) -0.0463(3) 0.5013(4) 0.091(2) Uani 1 1 d . . . . .
H30B H 0.081706 -0.085114 0.503890 0.109 Uiso 1 1 calc R . . . .
C31B C 0.1002(3) 0.0264(3) 0.4521(3) 0.0701(14) Uani 1 1 d . . . . .
H31B H 0.069004 0.037754 0.422001 0.084 Uiso 1 1 calc R . . . .
C32B C 0.2193(2) 0.2186(2) 0.3327(2) 0.0414(8) Uani 1 1 d . . . . .
C33B C 0.2273(2) 0.2946(3) 0.3080(3) 0.0551(11) Uani 1 1 d . . . . .
H33B H 0.185805 0.323686 0.324062 0.066 Uiso 1 1 calc R . . . .
C34B C 0.2954(3) 0.3276(3) 0.2602(3) 0.0588(12) Uani 1 1 d . . . . .
H34B H 0.300741 0.379454 0.243372 0.071 Uiso 1 1 calc R . . . .
C35B C 0.3555(2) 0.2859(3) 0.2370(2) 0.0476(10) Uani 1 1 d . . . . .
H35B H 0.402205 0.309043 0.203780 0.057 Uiso 1 1 calc R . . . .
C36B C 0.3485(2) 0.2107(2) 0.2617(2) 0.0456(9) Uani 1 1 d . . . . .
H36B H 0.390601 0.182123 0.246021 0.055 Uiso 1 1 calc R . . . .
C37B C 0.2807(2) 0.1763(2) 0.3092(2) 0.0418(8) Uani 1 1 d . . . . .
H37B H 0.275996 0.124443 0.325617 0.050 Uiso 1 1 calc R . . . .
C38B C 0.1393(3) 0.2991(3) 0.1900(3) 0.0583(11) Uani 1 1 d . . . . .
C39B C 0.1032(3) 0.3561(3) 0.2102(5) 0.091(2) Uani 1 1 d . . . . .
H39B H 0.057155 0.346704 0.251332 0.110 Uiso 1 1 calc R . . . .
C40B C 0.1318(4) 0.4263(4) 0.1725(6) 0.126(3) Uani 1 1 d . . . . .
H40B H 0.105581 0.465136 0.187112 0.152 Uiso 1 1 calc R . . . .
C41B C 0.1988(4) 0.4401(4) 0.1133(6) 0.126(3) Uani 1 1 d . . . . .
H41B H 0.217140 0.489281 0.083578 0.152 Uiso 1 1 calc R . . . .
C42B C 0.2382(4) 0.3829(4) 0.0980(5) 0.109(3) Uani 1 1 d . . . . .
H42B H 0.286196 0.391452 0.059927 0.131 Uiso 1 1 calc R . . . .
C43B C 0.2097(3) 0.3124(3) 0.1368(4) 0.0809(18) Uani 1 1 d . . . . .
H43B H 0.239090 0.272545 0.126722 0.097 Uiso 1 1 calc R . . . .
C44B C 0.1569(2) 0.1462(2) 0.2027(2) 0.0467(9) Uani 1 1 d . . . . .
C45B C 0.1883(3) 0.0829(3) 0.2454(3) 0.0605(12) Uani 1 1 d . . . . .
H45B H 0.179587 0.072316 0.297641 0.073 Uiso 1 1 calc R . . . .
C46B C 0.2321(3) 0.0348(3) 0.2131(3) 0.0623(12) Uani 1 1 d . . . . .
H46B H 0.252293 -0.008492 0.243557 0.075 Uiso 1 1 calc R . . . .
C47B C 0.2458(3) 0.0491(3) 0.1399(3) 0.0697(14) Uani 1 1 d . . . . .
H47B H 0.275299 0.015712 0.118351 0.084 Uiso 1 1 calc R . . . .
C48B C 0.2179(4) 0.1112(4) 0.0959(4) 0.099(2) Uani 1 1 d . . . . .
H48B H 0.228067 0.121512 0.043435 0.119 Uiso 1 1 calc R . . . .
C49B C 0.1743(4) 0.1600(3) 0.1275(3) 0.0789(17) Uani 1 1 d . . . . .
H49B H 0.156273 0.204062 0.095692 0.095 Uiso 1 1 calc R . . . .
C50B C 0.0097(2) 0.2125(3) 0.2326(3) 0.0528(10) Uani 1 1 d . . . . .
C53B C -0.1274(3) 0.2138(4) 0.2192(4) 0.0853(18) Uani 1 1 d . . . . .
H53B H -0.176049 0.213871 0.217722 0.102 Uiso 0.670(8) 1 calc R . . A 1
H53A H -0.167301 0.233231 0.199656 0.102 Uiso 0.330(8) 1 calc R . . A 2
C51B C -0.0307(5) 0.1531(5) 0.2685(5) 0.077(3) Uani 0.670(8) 1 d . . . A 1
H51B H -0.013219 0.109027 0.300920 0.092 Uiso 0.670(8) 1 calc R . . A 1
C52B C -0.0992(6) 0.1531(6) 0.2603(5) 0.097(4) Uani 0.670(8) 1 d . . . A 1
H52B H -0.126203 0.108108 0.284855 0.116 Uiso 0.670(8) 1 calc R . . A 1
C54B C -0.0826(4) 0.2814(5) 0.1759(5) 0.068(2) Uani 0.670(8) 1 d . . . A 1
H54B H -0.100413 0.325469 0.143877 0.081 Uiso 0.670(8) 1 calc R . . A 1
C55B C -0.0134(4) 0.2792(4) 0.1829(4) 0.0579(19) Uani 0.670(8) 1 d . . . A 1
H55B H 0.017783 0.321487 0.154891 0.070 Uiso 0.670(8) 1 calc R . . A 1
C51C C -0.0043(12) 0.1739(18) 0.1924(19) 0.129(12) Uani 0.330(8) 1 d . . . A 2
H51C H 0.036121 0.148130 0.169164 0.154 Uiso 0.330(8) 1 calc R . . A 2
C52C C -0.0746(16) 0.172(2) 0.185(2) 0.151(14) Uani 0.330(8) 1 d . . . A 2
H52C H -0.084005 0.145388 0.160268 0.181 Uiso 0.330(8) 1 calc R . . A 2
C54C C -0.1280(9) 0.2296(12) 0.2761(11) 0.078(5) Uani 0.330(8) 1 d . . . A 2
H54C H -0.172342 0.239741 0.311106 0.093 Uiso 0.330(8) 1 calc R . . A 2
C55C C -0.0572(9) 0.2298(11) 0.2797(11) 0.077(5) Uani 0.330(8) 1 d . . . A 2
H55C H -0.054346 0.243139 0.318128 0.092 Uiso 0.330(8) 1 calc R . . A 2
P1A P 0.30517(6) -0.11129(6) 0.85317(6) 0.0414(2) Uani 1 1 d . . . . .
P2A P 0.45896(5) -0.08622(5) 0.83615(5) 0.0335(2) Uani 1 1 d . . . . .
N2A N 0.39298(18) -0.10783(18) 0.82118(18) 0.0402(7) Uani 1 1 d . . . . .
C20A C 0.2672(3) -0.0421(3) 0.7838(3) 0.0557(11) Uani 1 1 d . . . . .
C21A C 0.3134(3) 0.0092(2) 0.7177(3) 0.0528(10) Uani 1 1 d . . . . .
H21A H 0.365530 0.007804 0.708083 0.063 Uiso 1 1 calc R . . . .
C22A C 0.2828(3) 0.0632(3) 0.6650(3) 0.0657(13) Uani 1 1 d . . . . .
H22A H 0.314386 0.098012 0.618807 0.079 Uiso 1 1 calc R . . . .
C23A C 0.2074(4) 0.0661(3) 0.6801(4) 0.0865(19) Uani 1 1 d . . . . .
H23A H 0.187045 0.103261 0.644154 0.104 Uiso 1 1 calc R . . . .
C24A C 0.1612(4) 0.0165(4) 0.7456(5) 0.109(3) Uani 1 1 d . . . . .
H24A H 0.108945 0.019419 0.755403 0.131 Uiso 1 1 calc R . . . .
C25A C 0.1905(3) -0.0386(4) 0.7984(4) 0.095(2) Uani 1 1 d . . . . .
H25A H 0.158465 -0.073557 0.843990 0.114 Uiso 1 1 calc R . . . .
C26A C 0.2770(2) -0.2009(2) 0.8712(2) 0.0430(9) Uani 1 1 d . . . . .
C27A C 0.2118(3) -0.2345(3) 0.9299(3) 0.0554(11) Uani 1 1 d . . . . .
H27A H 0.180807 -0.209553 0.961101 0.066 Uiso 1 1 calc R . . . .
C28A C 0.1924(3) -0.3039(3) 0.9426(3) 0.0696(14) Uani 1 1 d . . . . .
H28A H 0.149066 -0.327566 0.983677 0.083 Uiso 1 1 calc R . . . .
C29A C 0.2362(3) -0.3390(3) 0.8954(3) 0.0691(14) Uani 1 1 d . . . . .
H29A H 0.222301 -0.386354 0.903647 0.083 Uiso 1 1 calc R . . . .
C30A C 0.3002(3) -0.3055(3) 0.8361(3) 0.0581(11) Uani 1 1 d . . . . .
H30A H 0.329764 -0.329645 0.803544 0.070 Uiso 1 1 calc R . . . .
C31A C 0.3211(2) -0.2373(2) 0.8243(2) 0.0477(9) Uani 1 1 d . . . . .
H31A H 0.365602 -0.214858 0.784307 0.057 Uiso 1 1 calc R . . . .
C32A C 0.2626(2) -0.0970(3) 0.9413(3) 0.0546(11) Uani 1 1 d . . . . .
C33A C 0.2285(3) -0.0310(4) 0.9421(4) 0.0848(17) Uani 1 1 d . . . . .
H33A H 0.225537 0.007761 0.895896 0.102 Uiso 1 1 calc R . . . .
C34A C 0.1980(4) -0.0212(5) 1.0115(6) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.173986 0.024012 1.012764 0.141 Uiso 1 1 calc R . . . .
C35A C 0.2035(4) -0.0784(7) 1.0776(5) 0.119(3) Uani 1 1 d . . . . .
H35A H 0.182252 -0.072427 1.124761 0.143 Uiso 1 1 calc R . . . .
C36A C 0.2385(3) -0.1426(5) 1.0769(4) 0.090(2) Uani 1 1 d . . . . .
H36A H 0.242133 -0.180835 1.123137 0.108 Uiso 1 1 calc R . . . .
C37A C 0.2689(3) -0.1527(4) 1.0088(3) 0.0652(13) Uani 1 1 d . . . . .
H37A H 0.294093 -0.197649 1.008224 0.078 Uiso 1 1 calc R . . . .
C38A C 0.4350(2) -0.0238(2) 0.8840(2) 0.0363(8) Uani 1 1 d . . . . .
C39A C 0.4150(2) 0.0483(2) 0.8452(2) 0.0468(9) Uani 1 1 d . . . . .
H39A H 0.416162 0.063692 0.793982 0.056 Uiso 1 1 calc R . . . .
C40A C 0.3932(3) 0.0980(2) 0.8805(3) 0.0511(10) Uani 1 1 d . . . . .
H40A H 0.378807 0.147011 0.853959 0.061 Uiso 1 1 calc R . . . .
C41A C 0.3926(2) 0.0760(2) 0.9542(2) 0.0496(10) Uani 1 1 d . . . . .
H41A H 0.379182 0.110454 0.977869 0.060 Uiso 1 1 calc R . . . .
C42A C 0.4111(3) 0.0046(3) 0.9937(3) 0.0576(11) Uani 1 1 d . . . . .
H42A H 0.410056 -0.010280 1.044733 0.069 Uiso 1 1 calc R . . . .
C43A C 0.4315(2) -0.0461(2) 0.9591(2) 0.0477(9) Uani 1 1 d . . . . .
H43A H 0.443083 -0.095786 0.987057 0.057 Uiso 1 1 calc R . . . .
C44A C 0.5020(2) -0.1676(2) 0.8900(2) 0.0380(8) Uani 1 1 d . . . . .
C45A C 0.4745(2) -0.2368(2) 0.9124(2) 0.0449(9) Uani 1 1 d . . . . .
H45A H 0.432494 -0.241453 0.900810 0.054 Uiso 1 1 calc R . . . .
C46A C 0.5091(3) -0.3001(2) 0.9523(2) 0.0595(12) Uani 1 1 d . . . . .
H46A H 0.490421 -0.347836 0.968093 0.071 Uiso 1 1 calc R . . . .
C47A C 0.5698(3) -0.2930(3) 0.9684(2) 0.0622(13) Uani 1 1 d . . . . .
H47A H 0.593083 -0.336009 0.995492 0.075 Uiso 1 1 calc R . . . .
C48A C 0.5974(3) -0.2243(3) 0.9458(3) 0.0593(12) Uani 1 1 d . . . . .
H48A H 0.639507 -0.220263 0.957486 0.071 Uiso 1 1 calc R . . . .
C49A C 0.5647(2) -0.1616(3) 0.9067(2) 0.0497(10) Uani 1 1 d . . . . .
H49A H 0.584342 -0.114324 0.890767 0.060 Uiso 1 1 calc R . . . .
C50A C 0.5289(2) -0.04091(19) 0.7448(2) 0.0367(8) Uani 1 1 d . . . . .
C51A C 0.5275(2) -0.04853(19) 0.6803(2) 0.0403(8) Uani 1 1 d . . . . .
H51A H 0.488172 -0.074915 0.684425 0.048 Uiso 1 1 calc R . . . .
C52A C 0.5832(3) -0.0178(2) 0.6108(2) 0.0480(10) Uani 1 1 d . . . . .
H52A H 0.582582 -0.023720 0.567226 0.058 Uiso 1 1 calc R . . . .
C53A C 0.6397(2) 0.0214(2) 0.6045(2) 0.0504(10) Uani 1 1 d . . . . .
H53C H 0.677739 0.042619 0.556346 0.060 Uiso 1 1 calc R . . . .
C54A C 0.6415(2) 0.0300(2) 0.6669(3) 0.0535(11) Uani 1 1 d . . . . .
H54A H 0.680551 0.057431 0.661775 0.064 Uiso 1 1 calc R . . . .
C55A C 0.5860(2) -0.0015(2) 0.7381(2) 0.0449(9) Uani 1 1 d . . . . .
H55A H 0.587466 0.003993 0.781590 0.054 Uiso 1 1 calc R . . . .
Cl1 Cl 1.00653(12) 0.05425(13) 0.63557(12) 0.1157(6) Uani 1 1 d . U . . .
Cl2A Cl 0.97781(18) 0.1285(3) 0.7419(2) 0.1389(17) Uani 0.702(6) 1 d . U . B 1
Cl2B Cl 0.9500(4) 0.0134(5) 0.7899(4) 0.129(4) Uani 0.298(6) 1 d . U . B 2
C56 C 0.9445(4) 0.0821(6) 0.7034(5) 0.123(3) Uani 1 1 d . U . . .
H56C H 0.893556 0.085376 0.701364 0.148 Uiso 0.298(6) 1 calc R . . B 2
H56D H 0.958358 0.131044 0.696605 0.148 Uiso 0.298(6) 1 calc R . . B 2
H56A H 0.917386 0.037770 0.746320 0.148 Uiso 0.702(6) 1 calc R . . B 1
H56B H 0.907566 0.114904 0.681187 0.148 Uiso 0.702(6) 1 calc R . . B 1
Cl3A Cl 0.59395(17) 0.49298(14) 0.92898(15) 0.0613(10) Uani 0.514(7) 1 d D U .
C 1
Cl4A Cl 0.7010(2) 0.37319(17) 0.9384(3) 0.0982(16) Uani 0.514(7) 1 d D U . C 1
C57A C 0.6480(7) 0.4344(6) 0.8845(7) 0.073(3) Uani 0.514(7) 1 d D U . C 1
H57A H 0.614898 0.406001 0.878310 0.088 Uiso 0.514(7) 1 calc R . . C 1
H57B H 0.681541 0.464682 0.832941 0.088 Uiso 0.514(7) 1 calc R . . C 1
Cl5 Cl 0.1116(2) 0.3755(2) 0.98440(17) 0.1286(15) Uani 0.669(6) 1 d . U . . .
Cl6 Cl -0.0422(3) 0.4448(3) 0.9832(4) 0.196(3) Uani 0.669(6) 1 d . U . . .
C58 C 0.0336(9) 0.3822(11) 0.9666(11) 0.176(7) Uani 0.669(6) 1 d . U . . .
H58A H 0.011617 0.331984 0.995276 0.211 Uiso 0.669(6) 1 calc R . . . .
H58B H 0.048804 0.391691 0.911650 0.211 Uiso 0.669(6) 1 calc R . . . .
Cl3B Cl 0.6397(10) 0.4455(14) 0.9217(6) 0.360(14) Uani 0.439(11) 1 d D U . D 2
Cl4B Cl 0.7475(13) 0.3603(9) 0.8709(13) 0.367(13) Uani 0.439(11) 1 d D U . D 2
C57B C 0.6711(15) 0.410(2) 0.8502(18) 0.245(16) Uani 0.439(11) 1 d D U . D 2
H57C H 0.633455 0.377775 0.855697 0.294 Uiso 0.439(11) 1 calc R . . D 2
H57D H 0.685305 0.449955 0.798199 0.294 Uiso 0.439(11) 1 calc R . . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1A 1.899(4) 2_666 ?
Fe1 C1A 1.899(4) . ?
Fe1 C1B 1.904(3) . ?
Fe1 C1B 1.904(3) 2_666 ?
Fe1 C1C 1.897(3) . ?
Fe1 C1C 1.897(3) 2_666 ?
F1A C3A 1.340(5) . ?
F2A C4A 1.352(6) . ?
F3A C5A 1.360(6) . ?
F4A C6A 1.354(7) . ?
F5A C7A 1.344(6) . ?
F6A C9A 1.361(4) . ?
F7A C10A 1.348(4) . ?
F8A C11A 1.349(4) . ?
F9A C12A 1.347(4) . ?
F10A C13A 1.347(4) . ?
F11A C15A 1.342(5) . ?
F12A C16A 1.348(5) . ?
F13A C17A 1.350(5) . ?
F14A C18A 1.351(5) . ?
F15A C19A 1.352(5) . ?
F1B C3B 1.343(5) . ?
F2B C4B 1.344(5) . ?
F3B C5B 1.349(5) . ?
F4B C6B 1.359(6) . ?
F5B C7B 1.361(5) . ?
F6B C9B 1.352(5) . ?
F7B C10B 1.358(5) . ?
F8B C11B 1.348(5) . ?
F9B C12B 1.348(6) . ?
F10B C13B 1.348(5) . ?
F11B C15B 1.335(5) . ?
F12B C16B 1.345(6) . ?
F13B C17B 1.354(5) . ?
F14B C18B 1.356(6) . ?
F15B C19B 1.331(6) . ?
F1C C3C 1.365(6) . ?
F2C C4C 1.344(6) . ?
F3C C5C 1.352(5) . ?
F4C C6C 1.345(6) . ?
F5C C7C 1.339(5) . ?
F6C C9C 1.356(5) . ?
F7C C10C 1.352(5) . ?
F8C C11C 1.344(5) . ?
F9C C12C 1.331(5) . ?
F10C C13C 1.338(4) . ?
F11C C15C 1.327(5) . ?
F12C C16C 1.338(7) . ?
F13C C17C 1.366(6) . ?
F14C C18C 1.367(7) . ?
F15C C19C 1.362(6) . ?
N1A C1A 1.146(4) . ?
N1A B1A 1.545(5) . ?
N1B C1B 1.152(4) . ?
N1B B1B 1.550(5) . ?
N1C C1C 1.160(4) . ?
N1C B1C 1.551(4) . ?
C2A C3A 1.384(6) . ?
C2A C7A 1.371(6) . ?
C2A B1A 1.632(6) . ?
C3A C4A 1.379(7) . ?
C4A C5A 1.366(9) . ?
C5A C6A 1.341(9) . ?
C6A C7A 1.389(7) . ?
C8A C9A 1.382(5) . ?
C8A C13A 1.397(5) . ?
C8A B1A 1.648(5) . ?
C9A C10A 1.380(5) . ?
C10A C11A 1.370(5) . ?
C11A C12A 1.363(5) . ?
C12A C13A 1.375(5) . ?
C14A C15A 1.381(6) . ?
C14A C19A 1.392(5) . ?
C14A B1A 1.654(5) . ?
C15A C16A 1.383(6) . ?
C16A C17A 1.367(7) . ?
C17A C18A 1.359(8) . ?
C18A C19A 1.390(6) . ?
C2B C3B 1.391(6) . ?
C2B C7B 1.374(6) . ?
C2B B1B 1.651(6) . ?
C3B C4B 1.384(6) . ?
C4B C5B 1.361(7) . ?
C5B C6B 1.361(7) . ?
C6B C7B 1.367(7) . ?
C8B C9B 1.394(5) . ?
C8B C13B 1.382(6) . ?
C8B B1B 1.645(6) . ?
C9B C10B 1.382(6) . ?
C10B C11B 1.355(8) . ?
C11B C12B 1.371(7) . ?
C12B C13B 1.387(6) . ?
C14B C15B 1.380(6) . ?
C14B C19B 1.382(6) . ?
C14B B1B 1.666(5) . ?
C15B C16B 1.400(6) . ?
C16B C17B 1.330(8) . ?
C17B C18B 1.367(8) . ?
C18B C19B 1.414(7) . ?
C2C C3C 1.374(6) . ?
C2C C7C 1.395(6) . ?
C2C B1C 1.639(5) . ?
C3C C4C 1.385(7) . ?
C4C C5C 1.382(9) . ?
C5C C6C 1.352(8) . ?
C6C C7C 1.386(6) . ?
C8C C9C 1.392(5) . ?
C8C C13C 1.379(6) . ?
C8C B1C 1.645(6) . ?
C9C C10C 1.393(7) . ?
C10C C11C 1.370(7) . ?
C11C C12C 1.349(7) . ?
C12C C13C 1.410(6) . ?
C14C C15C 1.379(6) . ?
C14C C19C 1.375(6) . ?
C14C B1C 1.655(6) . ?
C15C C16C 1.389(6) . ?
C16C C17C 1.345(9) . ?
C17C C18C 1.349(10) . ?
C18C C19C 1.383(8) . ?
P1B N2B 1.582(4) . ?
P1B C20B 1.792(4) . ?
P1B C26B 1.803(5) . ?
P1B C32B 1.800(4) . ?
P2B N2B 1.580(4) . ?
P2B C38B 1.805(5) . ?
P2B C44B 1.802(4) . ?
P2B C50B 1.795(5) . ?
C20B C21B 1.388(6) . ?
C20B C25B 1.388(6) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.383(6) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.363(7) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.365(8) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.378(7) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.395(7) . ?
C26B C31B 1.390(7) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.370(8) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.367(10) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.367(11) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.390(8) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.393(6) . ?
C32B C37B 1.396(5) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.380(6) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.371(6) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.376(6) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.383(6) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.369(7) . ?
C38B C43B 1.373(7) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.371(9) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.376(10) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.351(9) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.373(8) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.391(7) . ?
C44B C49B 1.358(7) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.390(6) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.327(7) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.355(8) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.392(8) . ?
C49B H49B 0.9500 . ?
C50B C51B 1.297(9) . ?
C50B C55B 1.415(9) . ?
C50B C51C 1.45(2) . ?
C50B C55C 1.391(17) . ?
C53B H53B 0.9500 . ?
C53B H53A 0.9500 . ?
C53B C52B 1.317(12) . ?
C53B C54B 1.464(10) . ?
C53B C52C 1.38(3) . ?
C53B C54C 1.320(18) . ?
C51B H51B 0.9500 . ?
C51B C52B 1.392(11) . ?
C52B H52B 0.9500 . ?
C54B H54B 0.9500 . ?
C54B C55B 1.384(10) . ?
C55B H55B 0.9500 . ?
C51C H51C 0.9500 . ?
C51C C52C 1.42(3) . ?
C52C H52C 0.9500 . ?
C54C H54C 0.9500 . ?
C54C C55C 1.40(2) . ?
C55C H55C 0.9500 . ?
P1A N2A 1.577(3) . ?
P1A C20A 1.800(4) . ?
P1A C26A 1.794(4) . ?
P1A C32A 1.808(5) . ?
P2A N2A 1.572(3) . ?
P2A C38A 1.797(4) . ?
P2A C44A 1.807(4) . ?
P2A C50A 1.799(4) . ?
C20A C21A 1.379(7) . ?
C20A C25A 1.395(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.397(6) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.369(8) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.361(10) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.392(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.397(6) . ?
C26A C31A 1.399(6) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.383(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.383(8) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.386(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.376(6) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.377(8) . ?
C32A C37A 1.393(7) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.406(10) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.380(13) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.350(12) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.385(7) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.388(5) . ?
C38A C43A 1.384(5) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.388(6) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.374(6) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.373(6) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.393(6) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.385(6) . ?
C44A C49A 1.405(6) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.400(6) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.371(8) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.373(8) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.369(6) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.397(5) . ?
C50A C55A 1.387(5) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.379(6) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.376(6) . ?
C53A H53C 0.9500 . ?
C53A C54A 1.370(7) . ?
C54A H54A 0.9500 . ?
C54A C55A 1.399(6) . ?
C55A H55A 0.9500 . ?
Cl1 C56 1.697(8) . ?
Cl2A C56 1.748(10) . ?
Cl2B C56 1.748(12) . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl3A C57A 1.755(12) . ?
Cl4A C57A 1.744(9) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
Cl5 C58 1.65(2) . ?
Cl6 C58 1.794(18) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl3B C57B 1.754(16) . ?
Cl4B C57B 1.723(16) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?

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
C1A Fe1 C1A 180.0 2_666 . ?
C1A Fe1 C1B 89.60(13) . . ?
C1A Fe1 C1B 90.40(13) 2_666 . ?
C1A Fe1 C1B 89.60(13) 2_666 2_666 ?
C1A Fe1 C1B 90.40(13) . 2_666 ?
C1B Fe1 C1B 180.0 2_666 . ?
C1C Fe1 C1A 89.30(13) 2_666 2_666 ?
C1C Fe1 C1A 90.70(13) 2_666 . ?
C1C Fe1 C1A 89.30(13) . . ?
C1C Fe1 C1A 90.70(13) . 2_666 ?
C1C Fe1 C1B 89.40(13) 2_666 . ?
C1C Fe1 C1B 89.40(13) . 2_666 ?
C1C Fe1 C1B 90.60(13) 2_666 2_666 ?
C1C Fe1 C1B 90.60(13) . . ?
C1C Fe1 C1C 180.0 2_666 . ?
C1A N1A B1A 173.2(3) . . ?
C1B N1B B1B 175.1(3) . . ?
C1C N1C B1C 173.3(4) . . ?
N1A C1A Fe1 176.9(3) . . ?
C3A C2A B1A 120.5(3) . . ?
C7A C2A C3A 113.7(4) . . ?
C7A C2A B1A 125.8(3) . . ?
F1A C3A C2A 119.6(4) . . ?
F1A C3A C4A 116.8(4) . . ?
C4A C3A C2A 123.5(4) . . ?
F2A C4A C3A 120.7(5) . . ?
F2A C4A C5A 119.6(5) . . ?
C5A C4A C3A 119.7(5) . . ?
F3A C5A C4A 119.1(6) . . ?
C6A C5A F3A 121.5(6) . . ?
C6A C5A C4A 119.3(5) . . ?
F4A C6A C7A 120.0(6) . . ?
C5A C6A F4A 120.2(5) . . ?
C5A C6A C7A 119.8(5) . . ?
F5A C7A C2A 121.1(4) . . ?
F5A C7A C6A 115.0(5) . . ?
C2A C7A C6A 123.9(5) . . ?
C9A C8A C13A 112.8(3) . . ?
C9A C8A B1A 122.6(3) . . ?
C13A C8A B1A 124.6(3) . . ?
F6A C9A C8A 120.2(3) . . ?
F6A C9A C10A 114.9(3) . . ?
C10A C9A C8A 124.8(3) . . ?
F7A C10A C9A 120.7(3) . . ?
F7A C10A C11A 120.1(3) . . ?
C11A C10A C9A 119.2(3) . . ?
F8A C11A C10A 120.9(3) . . ?
F8A C11A C12A 120.0(3) . . ?
C12A C11A C10A 119.1(3) . . ?
F9A C12A C11A 118.7(3) . . ?
F9A C12A C13A 121.4(3) . . ?
C11A C12A C13A 119.9(3) . . ?
F10A C13A C8A 120.8(3) . . ?
F10A C13A C12A 115.1(3) . . ?
C12A C13A C8A 124.1(3) . . ?
C15A C14A C19A 113.9(3) . . ?
C15A C14A B1A 118.9(3) . . ?
C19A C14A B1A 127.0(3) . . ?
F11A C15A C14A 119.0(3) . . ?
F11A C15A C16A 116.8(4) . . ?
C14A C15A C16A 124.2(4) . . ?
F12A C16A C15A 120.6(4) . . ?
F12A C16A C17A 120.2(4) . . ?
C17A C16A C15A 119.2(4) . . ?
F13A C17A C16A 119.5(5) . . ?
F13A C17A C18A 120.7(5) . . ?
C18A C17A C16A 119.7(4) . . ?
F14A C18A C17A 120.8(4) . . ?
F14A C18A C19A 119.5(5) . . ?
C17A C18A C19A 119.6(4) . . ?
F15A C19A C14A 120.9(4) . . ?
F15A C19A C18A 115.8(4) . . ?
C18A C19A C14A 123.3(4) . . ?
N1B C1B Fe1 177.9(3) . . ?
C3B C2B B1B 119.5(3) . . ?
C7B C2B C3B 113.1(4) . . ?
C7B C2B B1B 127.4(4) . . ?
F1B C3B C2B 119.6(3) . . ?
F1B C3B C4B 116.7(4) . . ?
C4B C3B C2B 123.8(4) . . ?
F2B C4B C3B 119.8(4) . . ?
F2B C4B C5B 120.6(4) . . ?
C5B C4B C3B 119.6(4) . . ?
F3B C5B C4B 120.3(5) . . ?
F3B C5B C6B 120.9(5) . . ?
C6B C5B C4B 118.8(4) . . ?
F4B C6B C5B 119.0(4) . . ?
F4B C6B C7B 121.0(5) . . ?
C5B C6B C7B 120.0(5) . . ?
F5B C7B C2B 120.8(4) . . ?
F5B C7B C6B 114.6(4) . . ?
C6B C7B C2B 124.7(4) . . ?
C9B C8B B1B 119.8(3) . . ?
C13B C8B C9B 112.8(4) . . ?
C13B C8B B1B 127.4(3) . . ?
F6B C9B C8B 119.0(4) . . ?
F6B C9B C10B 116.7(4) . . ?
C10B C9B C8B 124.3(4) . . ?
F7B C10B C9B 119.9(5) . . ?
C11B C10B F7B 120.1(4) . . ?
C11B C10B C9B 120.0(4) . . ?
F8B C11B C10B 120.8(5) . . ?
F8B C11B C12B 120.3(5) . . ?
C10B C11B C12B 118.9(4) . . ?
F9B C12B C11B 119.8(4) . . ?
F9B C12B C13B 120.5(4) . . ?
C11B C12B C13B 119.6(4) . . ?
F10B C13B C8B 121.3(3) . . ?
F10B C13B C12B 114.2(4) . . ?
C8B C13B C12B 124.4(4) . . ?
C15B C14B C19B 114.1(4) . . ?
C15B C14B B1B 118.9(3) . . ?
C19B C14B B1B 126.9(4) . . ?
F11B C15B C14B 119.3(3) . . ?
F11B C15B C16B 116.1(4) . . ?
C14B C15B C16B 124.6(4) . . ?
F12B C16B C15B 120.9(5) . . ?
C17B C16B F12B 120.0(4) . . ?
C17B C16B C15B 119.0(5) . . ?
F13B C17B C18B 118.1(5) . . ?
C16B C17B F13B 121.6(6) . . ?
C16B C17B C18B 120.2(4) . . ?
F14B C18B C17B 121.8(5) . . ?
F14B C18B C19B 118.3(6) . . ?
C17B C18B C19B 119.9(4) . . ?
F15B C19B C14B 121.4(4) . . ?
F15B C19B C18B 116.5(4) . . ?
C14B C19B C18B 122.1(5) . . ?
N1C C1C Fe1 175.9(3) . . ?
C3C C2C C7C 114.1(4) . . ?
C3C C2C B1C 120.6(4) . . ?
C7C C2C B1C 125.3(4) . . ?
F1C C3C C2C 119.4(4) . . ?
F1C C3C C4C 117.2(4) . . ?
C2C C3C C4C 123.3(5) . . ?
F2C C4C C3C 120.3(5) . . ?
F2C C4C C5C 119.8(4) . . ?
C5C C4C C3C 120.0(5) . . ?
F3C C5C C4C 120.9(5) . . ?
F3C C5C C6C 120.1(5) . . ?
C6C C5C C4C 119.1(4) . . ?
F4C C6C C5C 120.0(4) . . ?
F4C C6C C7C 120.4(5) . . ?
C5C C6C C7C 119.6(5) . . ?
F5C C7C C2C 121.6(3) . . ?
F5C C7C C6C 114.7(4) . . ?
C6C C7C C2C 123.8(4) . . ?
C9C C8C B1C 123.0(4) . . ?
C13C C8C C9C 112.9(4) . . ?
C13C C8C B1C 124.1(3) . . ?
F6C C9C C8C 119.1(4) . . ?
F6C C9C C10C 116.9(4) . . ?
C8C C9C C10C 123.9(4) . . ?
F7C C10C C9C 119.6(5) . . ?
F7C C10C C11C 120.6(4) . . ?
C11C C10C C9C 119.9(4) . . ?
F8C C11C C10C 119.5(4) . . ?
F8C C11C C12C 121.0(5) . . ?
C12C C11C C10C 119.5(4) . . ?
F9C C12C C11C 120.1(4) . . ?
F9C C12C C13C 120.9(4) . . ?
C11C C12C C13C 119.0(5) . . ?
F10C C13C C8C 121.4(3) . . ?
F10C C13C C12C 113.8(4) . . ?
C8C C13C C12C 124.8(4) . . ?
C15C C14C B1C 118.8(4) . . ?
C19C C14C C15C 114.0(4) . . ?
C19C C14C B1C 127.1(4) . . ?
F11C C15C C14C 119.3(4) . . ?
F11C C15C C16C 117.3(4) . . ?
C14C C15C C16C 123.5(5) . . ?
F12C C16C C15C 121.0(5) . . ?
F12C C16C C17C 119.2(5) . . ?
C17C C16C C15C 119.7(6) . . ?
C16C C17C F13C 119.7(7) . . ?
C16C C17C C18C 119.1(5) . . ?
C18C C17C F13C 121.1(6) . . ?
F14C C18C C19C 118.6(7) . . ?
C17C C18C F14C 120.8(6) . . ?
C17C C18C C19C 120.6(5) . . ?
F15C C19C C14C 120.7(4) . . ?
F15C C19C C18C 116.3(5) . . ?
C14C C19C C18C 123.0(5) . . ?
N1A B1A C2A 105.9(3) . . ?
N1A B1A C8A 108.0(3) . . ?
N1A B1A C14A 107.0(3) . . ?
C2A B1A C8A 112.3(3) . . ?
C2A B1A C14A 114.7(3) . . ?
C8A B1A C14A 108.6(3) . . ?
N1B B1B C2B 105.9(3) . . ?
N1B B1B C8B 108.9(3) . . ?
N1B B1B C14B 106.9(3) . . ?
C2B B1B C14B 113.1(3) . . ?
C8B B1B C2B 112.9(3) . . ?
C8B B1B C14B 108.9(3) . . ?
N1C B1C C2C 107.1(3) . . ?
N1C B1C C8C 107.5(3) . . ?
N1C B1C C14C 105.0(3) . . ?
C2C B1C C8C 112.2(3) . . ?
C2C B1C C14C 112.8(3) . . ?
C8C B1C C14C 111.8(3) . . ?
N2B P1B C20B 109.62(19) . . ?
N2B P1B C26B 109.1(2) . . ?
N2B P1B C32B 114.52(18) . . ?
C20B P1B C26B 106.7(2) . . ?
C20B P1B C32B 108.13(19) . . ?
C32B P1B C26B 108.41(19) . . ?
N2B P2B C38B 113.9(2) . . ?
N2B P2B C44B 111.9(2) . . ?
N2B P2B C50B 107.33(19) . . ?
C44B P2B C38B 108.0(2) . . ?
C50B P2B C38B 108.1(2) . . ?
C50B P2B C44B 107.3(2) . . ?
P2B N2B P1B 136.2(2) . . ?
C21B C20B P1B 120.4(3) . . ?
C21B C20B C25B 119.2(4) . . ?
C25B C20B P1B 120.3(3) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B C20B 120.3(4) . . ?
C22B C21B H21B 119.9 . . ?
C21B C22B H22B 120.3 . . ?
C23B C22B C21B 119.5(4) . . ?
C23B C22B H22B 120.3 . . ?
C22B C23B H23B 119.5 . . ?
C22B C23B C24B 121.1(5) . . ?
C24B C23B H23B 119.5 . . ?
C23B C24B H24B 119.9 . . ?
C23B C24B C25B 120.2(5) . . ?
C25B C24B H24B 119.9 . . ?
C20B C25B H25B 120.1 . . ?
C24B C25B C20B 119.7(4) . . ?
C24B C25B H25B 120.1 . . ?
C27B C26B P1B 121.1(4) . . ?
C31B C26B P1B 119.8(4) . . ?
C31B C26B C27B 119.0(5) . . ?
C26B C27B H27B 119.6 . . ?
C28B C27B C26B 120.7(6) . . ?
C28B C27B H27B 119.6 . . ?
C27B C28B H28B 120.4 . . ?
C29B C28B C27B 119.3(7) . . ?
C29B C28B H28B 120.4 . . ?
C28B C29B H29B 119.1 . . ?
C28B C29B C30B 121.9(6) . . ?
C30B C29B H29B 119.1 . . ?
C29B C30B H30B 120.4 . . ?
C29B C30B C31B 119.2(7) . . ?
C31B C30B H30B 120.4 . . ?
C26B C31B C30B 119.9(6) . . ?
C26B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33B C32B P1B 120.2(3) . . ?
C33B C32B C37B 119.6(4) . . ?
C37B C32B P1B 119.8(3) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B C32B 120.0(4) . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B H34B 119.8 . . ?
C35B C34B C33B 120.3(4) . . ?
C35B C34B H34B 119.8 . . ?
C34B C35B H35B 119.9 . . ?
C34B C35B C36B 120.2(4) . . ?
C36B C35B H35B 119.9 . . ?
C35B C36B H36B 119.7 . . ?
C35B C36B C37B 120.7(4) . . ?
C37B C36B H36B 119.7 . . ?
C32B C37B H37B 120.4 . . ?
C36B C37B C32B 119.3(4) . . ?
C36B C37B H37B 120.4 . . ?
C39B C38B P2B 118.5(4) . . ?
C39B C38B C43B 117.5(5) . . ?
C43B C38B P2B 123.4(4) . . ?
C38B C39B H39B 119.2 . . ?
C38B C39B C40B 121.7(6) . . ?
C40B C39B H39B 119.2 . . ?
C39B C40B H40B 120.2 . . ?
C39B C40B C41B 119.5(7) . . ?
C41B C40B H40B 120.2 . . ?
C40B C41B H41B 120.5 . . ?
C42B C41B C40B 119.0(6) . . ?
C42B C41B H41B 120.5 . . ?
C41B C42B H42B 119.5 . . ?
C41B C42B C43B 121.0(6) . . ?
C43B C42B H42B 119.5 . . ?
C38B C43B H43B 119.7 . . ?
C42B C43B C38B 120.6(5) . . ?
C42B C43B H43B 119.7 . . ?
C45B C44B P2B 121.9(3) . . ?
C49B C44B P2B 121.7(4) . . ?
C49B C44B C45B 116.4(4) . . ?
C44B C45B H45B 119.3 . . ?
C46B C45B C44B 121.3(5) . . ?
C46B C45B H45B 119.3 . . ?
C45B C46B H46B 119.8 . . ?
C47B C46B C45B 120.4(5) . . ?
C47B C46B H46B 119.8 . . ?
C46B C47B H47B 119.9 . . ?
C46B C47B C48B 120.1(5) . . ?
C48B C47B H47B 119.9 . . ?
C47B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0(5) . . ?
C49B C48B H48B 120.0 . . ?
C44B C49B C48B 121.7(5) . . ?
C44B C49B H49B 119.1 . . ?
C48B C49B H49B 119.1 . . ?
C51B C50B P2B 118.6(5) . . ?
C51B C50B C55B 121.6(6) . . ?
C55B C50B P2B 119.8(4) . . ?
C51C C50B P2B 122.1(9) . . ?
C55C C50B P2B 124.2(7) . . ?
C55C C50B C51C 110.4(12) . . ?
C52B C53B H53B 120.5 . . ?
C52B C53B C54B 118.9(6) . . ?
C54B C53B H53B 120.5 . . ?
C52C C53B H53A 116.7 . . ?
C54C C53B H53A 116.7 . . ?
C54C C53B C52C 126.6(14) . . ?
C50B C51B H51B 119.5 . . ?
C50B C51B C52B 121.0(8) . . ?
C52B C51B H51B 119.5 . . ?
C53B C52B C51B 121.6(8) . . ?
C53B C52B H52B 119.2 . . ?
C51B C52B H52B 119.2 . . ?
C53B C54B H54B 120.9 . . ?
C55B C54B C53B 118.1(7) . . ?
C55B C54B H54B 120.9 . . ?
C50B C55B H55B 120.7 . . ?
C54B C55B C50B 118.5(6) . . ?
C54B C55B H55B 120.7 . . ?
C50B C51C H51C 117.8 . . ?
C52C C51C C50B 124.4(19) . . ?
C52C C51C H51C 117.8 . . ?
C53B C52C C51C 112(2) . . ?
C53B C52C H52C 124.2 . . ?
C51C C52C H52C 124.2 . . ?
C53B C54C H54C 123.3 . . ?
C53B C54C C55C 113.5(14) . . ?
C55C C54C H54C 123.3 . . ?
C50B C55C C54C 126.5(15) . . ?
C50B C55C H55C 116.8 . . ?
C54C C55C H55C 116.8 . . ?
N2A P1A C20A 110.2(2) . . ?
N2A P1A C26A 108.71(18) . . ?
N2A P1A C32A 114.63(19) . . ?
C20A P1A C32A 107.1(2) . . ?
C26A P1A C20A 108.6(2) . . ?
C26A P1A C32A 107.4(2) . . ?
N2A P2A C38A 115.35(17) . . ?
N2A P2A C44A 111.13(18) . . ?
N2A P2A C50A 107.83(18) . . ?
C38A P2A C44A 108.26(17) . . ?
C38A P2A C50A 106.78(17) . . ?
C50A P2A C44A 107.11(17) . . ?
P2A N2A P1A 139.7(2) . . ?
C21A C20A P1A 120.3(4) . . ?
C21A C20A C25A 119.9(4) . . ?
C25A C20A P1A 119.8(4) . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.5(5) . . ?
C22A C21A H21A 120.2 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(5) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A C22A 121.0(5) . . ?
C24A C23A H23A 119.5 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0(6) . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.2 . . ?
C24A C25A C20A 119.6(6) . . ?
C24A C25A H25A 120.2 . . ?
C27A C26A P1A 121.7(3) . . ?
C27A C26A C31A 119.4(4) . . ?
C31A C26A P1A 118.9(3) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0(5) . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 119.9(5) . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 119.8 . . ?
C28A C29A C30A 120.4(5) . . ?
C30A C29A H29A 119.8 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.1(5) . . ?
C31A C30A H30A 120.0 . . ?
C26A C31A H31A 119.9 . . ?
C30A C31A C26A 120.1(4) . . ?
C30A C31A H31A 119.9 . . ?
C33A C32A P1A 121.5(5) . . ?
C33A C32A C37A 119.7(5) . . ?
C37A C32A P1A 118.7(4) . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 119.9(7) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.7 . . ?
C35A C34A C33A 118.7(7) . . ?
C35A C34A H34A 120.7 . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A C34A 121.7(6) . . ?
C36A C35A H35A 119.1 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0(7) . . ?
C37A C36A H36A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A C32A 119.9(6) . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A P2A 118.1(3) . . ?
C43A C38A P2A 122.5(3) . . ?
C43A C38A C39A 119.3(3) . . ?
C38A C39A H39A 119.8 . . ?
C40A C39A C38A 120.5(4) . . ?
C40A C39A H39A 119.8 . . ?
C39A C40A H40A 120.1 . . ?
C41A C40A C39A 119.7(4) . . ?
C41A C40A H40A 120.1 . . ?
C40A C41A H41A 119.8 . . ?
C42A C41A C40A 120.4(4) . . ?
C42A C41A H41A 119.8 . . ?
C41A C42A H42A 119.9 . . ?
C41A C42A C43A 120.3(4) . . ?
C43A C42A H42A 119.9 . . ?
C38A C43A C42A 119.8(4) . . ?
C38A C43A H43A 120.1 . . ?
C42A C43A H43A 120.1 . . ?
C45A C44A P2A 119.3(3) . . ?
C45A C44A C49A 119.7(4) . . ?
C49A C44A P2A 121.0(3) . . ?
C44A C45A H45A 120.3 . . ?
C44A C45A C46A 119.4(4) . . ?
C46A C45A H45A 120.3 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A C45A 119.9(4) . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A H47A 119.7 . . ?
C46A C47A C48A 120.7(4) . . ?
C48A C47A H47A 119.7 . . ?
C47A C48A H48A 119.7 . . ?
C49A C48A C47A 120.5(5) . . ?
C49A C48A H48A 119.7 . . ?
C44A C49A H49A 120.1 . . ?
C48A C49A C44A 119.8(4) . . ?
C48A C49A H49A 120.1 . . ?
C51A C50A P2A 119.4(3) . . ?
C55A C50A P2A 120.9(3) . . ?
C55A C50A C51A 119.6(4) . . ?
C50A C51A H51A 119.9 . . ?
C52A C51A C50A 120.1(4) . . ?
C52A C51A H51A 119.9 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0(4) . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53C 119.7 . . ?
C54A C53A C52A 120.6(4) . . ?
C54A C53A H53C 119.7 . . ?
C53A C54A H54A 119.9 . . ?
C53A C54A C55A 120.2(4) . . ?
C55A C54A H54A 119.9 . . ?
C50A C55A C54A 119.4(4) . . ?
C50A C55A H55A 120.3 . . ?
C54A C55A H55A 120.3 . . ?
Cl1 C56 Cl2A 118.6(5) . . ?
Cl1 C56 Cl2B 104.1(6) . . ?
Cl1 C56 H56C 110.9 . . ?
Cl1 C56 H56D 110.9 . . ?
Cl1 C56 H56A 107.7 . . ?
Cl1 C56 H56B 107.7 . . ?
Cl2A C56 H56A 107.7 . . ?
Cl2A C56 H56B 107.7 . . ?
Cl2B C56 H56C 110.9 . . ?
Cl2B C56 H56D 110.9 . . ?
H56C C56 H56D 108.9 . . ?
H56A C56 H56B 107.1 . . ?
Cl3A C57A H57A 109.4 . . ?
Cl3A C57A H57B 109.4 . . ?
Cl4A C57A Cl3A 111.1(7) . . ?
Cl4A C57A H57A 109.4 . . ?
Cl4A C57A H57B 109.4 . . ?
H57A C57A H57B 108.0 . . ?
Cl5 C58 Cl6 126.3(13) . . ?
Cl5 C58 H58A 105.7 . . ?
Cl5 C58 H58B 105.7 . . ?
Cl6 C58 H58A 105.7 . . ?
Cl6 C58 H58B 105.7 . . ?
H58A C58 H58B 106.2 . . ?
Cl3B C57B H57C 111.9 . . ?
Cl3B C57B H57D 111.9 . . ?
Cl4B C57B Cl3B 99.5(15) . . ?
Cl4B C57B H57C 111.9 . . ?
Cl4B C57B H57D 111.9 . . ?
H57C C57B H57D 109.6 . . ?

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
F1A C3A C4A F2A 1.2(7) . . . . ?
F1A C3A C4A C5A -179.1(5) . . . . ?
F2A C4A C5A F3A 1.2(9) . . . . ?
F2A C4A C5A C6A -179.3(6) . . . . ?
F3A C5A C6A F4A -0.8(11) . . . . ?
F3A C5A C6A C7A 179.4(6) . . . . ?
F4A C6A C7A F5A -2.3(10) . . . . ?
F4A C6A C7A C2A 179.0(7) . . . . ?
F6A C9A C10A F7A -3.4(5) . . . . ?
F6A C9A C10A C11A 176.0(3) . . . . ?
F7A C10A C11A F8A 0.2(5) . . . . ?
F7A C10A C11A C12A -179.1(3) . . . . ?
F8A C11A C12A F9A 1.3(6) . . . . ?
F8A C11A C12A C13A -179.5(3) . . . . ?
F9A C12A C13A F10A 0.4(6) . . . . ?
F9A C12A C13A C8A 178.3(4) . . . . ?
F11A C15A C16A F12A 1.2(5) . . . . ?
F11A C15A C16A C17A -177.8(4) . . . . ?
F12A C16A C17A F13A 0.5(6) . . . . ?
F12A C16A C17A C18A -179.5(4) . . . . ?
F13A C17A C18A F14A 0.3(7) . . . . ?
F13A C17A C18A C19A 180.0(4) . . . . ?
F14A C18A C19A F15A -0.8(6) . . . . ?
F14A C18A C19A C14A -179.0(4) . . . . ?
F1B C3B C4B F2B 0.3(6) . . . . ?
F1B C3B C4B C5B -179.7(4) . . . . ?
F2B C4B C5B F3B -0.1(7) . . . . ?
F2B C4B C5B C6B 179.3(4) . . . . ?
F3B C5B C6B F4B -0.4(8) . . . . ?
F3B C5B C6B C7B -179.4(5) . . . . ?
F4B C6B C7B F5B -1.7(7) . . . . ?
F4B C6B C7B C2B 179.7(5) . . . . ?
F6B C9B C10B F7B -1.6(6) . . . . ?
F6B C9B C10B C11B 178.5(4) . . . . ?
F7B C10B C11B F8B 0.7(7) . . . . ?
F7B C10B C11B C12B 178.8(4) . . . . ?
F8B C11B C12B F9B -0.3(7) . . . . ?
F8B C11B C12B C13B 179.0(4) . . . . ?
F9B C12B C13B F10B 0.9(6) . . . . ?
F9B C12B C13B C8B 179.0(4) . . . . ?
F11B C15B C16B F12B -1.0(6) . . . . ?
F11B C15B C16B C17B -179.1(4) . . . . ?
F12B C16B C17B F13B 2.4(7) . . . . ?
F12B C16B C17B C18B -176.4(4) . . . . ?
F13B C17B C18B F14B 0.2(7) . . . . ?
F13B C17B C18B C19B 179.9(4) . . . . ?
F14B C18B C19B F15B -1.4(7) . . . . ?
F14B C18B C19B C14B 179.3(4) . . . . ?
F1C C3C C4C F2C 3.5(8) . . . . ?
F1C C3C C4C C5C -175.6(5) . . . . ?
F2C C4C C5C F3C 2.4(9) . . . . ?
F2C C4C C5C C6C -176.9(5) . . . . ?
F3C C5C C6C F4C -1.3(8) . . . . ?
F3C C5C C6C C7C 177.7(5) . . . . ?
F4C C6C C7C F5C -1.8(7) . . . . ?
F4C C6C C7C C2C 178.9(4) . . . . ?
F6C C9C C10C F7C -3.6(6) . . . . ?
F6C C9C C10C C11C 176.7(4) . . . . ?
F7C C10C C11C F8C 0.8(7) . . . . ?
F7C C10C C11C C12C 179.3(4) . . . . ?
F8C C11C C12C F9C -0.4(6) . . . . ?
F8C C11C C12C C13C -179.4(4) . . . . ?
F9C C12C C13C F10C 1.2(5) . . . . ?
F9C C12C C13C C8C 179.5(3) . . . . ?
F11C C15C C16C F12C 2.4(7) . . . . ?
F11C C15C C16C C17C -175.7(4) . . . . ?
F12C C16C C17C F13C 1.0(7) . . . . ?
F12C C16C C17C C18C 179.8(5) . . . . ?
F13C C17C C18C F14C 0.2(8) . . . . ?
F13C C17C C18C C19C 179.0(4) . . . . ?
F14C C18C C19C F15C 0.6(7) . . . . ?
F14C C18C C19C C14C 179.3(4) . . . . ?
C2A C3A C4A F2A 179.7(4) . . . . ?
C2A C3A C4A C5A -0.6(8) . . . . ?
C3A C2A C7A F5A -177.1(5) . . . . ?
C3A C2A C7A C6A 1.6(8) . . . . ?
C3A C2A B1A N1A -51.0(4) . . . . ?
C3A C2A B1A C8A -168.6(3) . . . . ?
C3A C2A B1A C14A 66.7(5) . . . . ?
C3A C4A C5A F3A -178.5(5) . . . . ?
C3A C4A C5A C6A 1.0(9) . . . . ?
C4A C5A C6A F4A 179.7(7) . . . . ?
C4A C5A C6A C7A -0.1(11) . . . . ?
C5A C6A C7A F5A 177.5(7) . . . . ?
C5A C6A C7A C2A -1.3(11) . . . . ?
C7A C2A C3A F1A 177.8(4) . . . . ?
C7A C2A C3A C4A -0.6(7) . . . . ?
C7A C2A B1A N1A 126.2(5) . . . . ?
C7A C2A B1A C8A 8.6(6) . . . . ?
C7A C2A B1A C14A -116.1(5) . . . . ?
C8A C9A C10A F7A 178.8(3) . . . . ?
C8A C9A C10A C11A -1.8(6) . . . . ?
C9A C8A C13A F10A 178.5(3) . . . . ?
C9A C8A C13A C12A 0.7(5) . . . . ?
C9A C8A B1A N1A 153.5(3) . . . . ?
C9A C8A B1A C2A -90.2(4) . . . . ?
C9A C8A B1A C14A 37.8(4) . . . . ?
C9A C10A C11A F8A -179.3(3) . . . . ?
C9A C10A C11A C12A 1.5(6) . . . . ?
C10A C11A C12A F9A -179.5(3) . . . . ?
C10A C11A C12A C13A -0.3(6) . . . . ?
C11A C12A C13A F10A -178.8(4) . . . . ?
C11A C12A C13A C8A -0.9(6) . . . . ?
C13A C8A C9A F6A -177.0(3) . . . . ?
C13A C8A C9A C10A 0.7(5) . . . . ?
C13A C8A B1A N1A -28.5(5) . . . . ?
C13A C8A B1A C2A 87.9(4) . . . . ?
C13A C8A B1A C14A -144.1(3) . . . . ?
C14A C15A C16A F12A 179.0(3) . . . . ?
C14A C15A C16A C17A 0.1(6) . . . . ?
C15A C14A C19A F15A -179.8(3) . . . . ?
C15A C14A C19A C18A -1.7(5) . . . . ?
C15A C14A B1A N1A -59.0(4) . . . . ?
C15A C14A B1A C2A -176.1(3) . . . . ?
C15A C14A B1A C8A 57.3(4) . . . . ?
C15A C16A C17A F13A 179.4(4) . . . . ?
C15A C16A C17A C18A -0.6(7) . . . . ?
C16A C17A C18A F14A -179.8(4) . . . . ?
C16A C17A C18A C19A -0.1(7) . . . . ?
C17A C18A C19A F15A 179.5(4) . . . . ?
C17A C18A C19A C14A 1.3(7) . . . . ?
C19A C14A C15A F11A 178.8(3) . . . . ?
C19A C14A C15A C16A 1.0(5) . . . . ?
C19A C14A B1A N1A 126.9(4) . . . . ?
C19A C14A B1A C2A 9.7(5) . . . . ?
C19A C14A B1A C8A -116.8(4) . . . . ?
C2B C3B C4B F2B -179.6(4) . . . . ?
C2B C3B C4B C5B 0.4(6) . . . . ?
C3B C2B C7B F5B -177.6(4) . . . . ?
C3B C2B C7B C6B 0.9(6) . . . . ?
C3B C2B B1B N1B -56.1(4) . . . . ?
C3B C2B B1B C8B -175.2(3) . . . . ?
C3B C2B B1B C14B 60.7(4) . . . . ?
C3B C4B C5B F3B 179.8(4) . . . . ?
C3B C4B C5B C6B -0.7(7) . . . . ?
C4B C5B C6B F4B -179.8(5) . . . . ?
C4B C5B C6B C7B 1.1(8) . . . . ?
C5B C6B C7B F5B 177.3(5) . . . . ?
C5B C6B C7B C2B -1.3(8) . . . . ?
C7B C2B C3B F1B 179.7(3) . . . . ?
C7B C2B C3B C4B -0.5(6) . . . . ?
C7B C2B B1B N1B 122.7(4) . . . . ?
C7B C2B B1B C8B 3.6(5) . . . . ?
C7B C2B B1B C14B -120.5(4) . . . . ?
C8B C9B C10B F7B -179.0(4) . . . . ?
C8B C9B C10B C11B 1.2(7) . . . . ?
C9B C8B C13B F10B 178.1(4) . . . . ?
C9B C8B C13B C12B 0.1(6) . . . . ?
C9B C8B B1B N1B 167.4(3) . . . . ?
C9B C8B B1B C2B -75.3(4) . . . . ?
C9B C8B B1B C14B 51.1(5) . . . . ?
C9B C10B C11B F8B -179.4(4) . . . . ?
C9B C10B C11B C12B -1.3(7) . . . . ?
C10B C11B C12B F9B -178.4(4) . . . . ?
C10B C11B C12B C13B 0.9(7) . . . . ?
C11B C12B C13B F10B -178.4(4) . . . . ?
C11B C12B C13B C8B -0.3(7) . . . . ?
C13B C8B C9B F6B -177.8(4) . . . . ?
C13B C8B C9B C10B -0.5(6) . . . . ?
C13B C8B B1B N1B -14.6(5) . . . . ?
C13B C8B B1B C2B 102.7(4) . . . . ?
C13B C8B B1B C14B -130.9(4) . . . . ?
C14B C15B C16B F12B 177.5(4) . . . . ?
C14B C15B C16B C17B -0.6(7) . . . . ?
C15B C14B C19B F15B -177.9(4) . . . . ?
C15B C14B C19B C18B 1.3(6) . . . . ?
C15B C14B B1B N1B -52.0(4) . . . . ?
C15B C14B B1B C2B -168.1(3) . . . . ?
C15B C14B B1B C8B 65.5(4) . . . . ?
C15B C16B C17B F13B -179.5(4) . . . . ?
C15B C16B C17B C18B 1.7(7) . . . . ?
C16B C17B C18B F14B 179.1(5) . . . . ?
C16B C17B C18B C19B -1.3(7) . . . . ?
C17B C18B C19B F15B 178.9(4) . . . . ?
C17B C18B C19B C14B -0.3(7) . . . . ?
C19B C14B C15B F11B 177.5(4) . . . . ?
C19B C14B C15B C16B -0.9(6) . . . . ?
C19B C14B B1B N1B 129.5(4) . . . . ?
C19B C14B B1B C2B 13.4(5) . . . . ?
C19B C14B B1B C8B -113.0(4) . . . . ?
C2C C3C C4C F2C -179.2(5) . . . . ?
C2C C3C C4C C5C 1.7(9) . . . . ?
C3C C2C C7C F5C -175.6(4) . . . . ?
C3C C2C C7C C6C 3.7(7) . . . . ?
C3C C2C B1C N1C -44.6(5) . . . . ?
C3C C2C B1C C8C -162.3(4) . . . . ?
C3C C2C B1C C14C 70.4(5) . . . . ?
C3C C4C C5C F3C -178.4(5) . . . . ?
C3C C4C C5C C6C 2.3(9) . . . . ?
C4C C5C C6C F4C 178.0(5) . . . . ?
C4C C5C C6C C7C -3.0(8) . . . . ?
C5C C6C C7C F5C 179.3(5) . . . . ?
C5C C6C C7C C2C 0.0(8) . . . . ?
C7C C2C C3C F1C 172.8(4) . . . . ?
C7C C2C C3C C4C -4.5(7) . . . . ?
C7C C2C B1C N1C 136.0(4) . . . . ?
C7C C2C B1C C8C 18.3(5) . . . . ?
C7C C2C B1C C14C -109.0(5) . . . . ?
C8C C9C C10C F7C 178.8(4) . . . . ?
C8C C9C C10C C11C -0.9(7) . . . . ?
C9C C8C C13C F10C 178.0(3) . . . . ?
C9C C8C C13C C12C -0.2(5) . . . . ?
C9C C8C B1C N1C 150.7(3) . . . . ?
C9C C8C B1C C2C -91.9(4) . . . . ?
C9C C8C B1C C14C 35.9(5) . . . . ?
C9C C10C C11C F8C -179.5(4) . . . . ?
C9C C10C C11C C12C -0.9(7) . . . . ?
C10C C11C C12C F9C -179.0(4) . . . . ?
C10C C11C C12C C13C 2.0(6) . . . . ?
C11C C12C C13C F10C -179.8(4) . . . . ?
C11C C12C C13C C8C -1.5(6) . . . . ?
C13C C8C C9C F6C -176.1(3) . . . . ?
C13C C8C C9C C10C 1.5(6) . . . . ?
C13C C8C B1C N1C -30.5(5) . . . . ?
C13C C8C B1C C2C 86.9(4) . . . . ?
C13C C8C B1C C14C -145.2(3) . . . . ?
C14C C15C C16C F12C -178.4(4) . . . . ?
C14C C15C C16C C17C 3.5(7) . . . . ?
C15C C14C C19C F15C 179.3(4) . . . . ?
C15C C14C C19C C18C 0.8(6) . . . . ?
C15C C14C B1C N1C -56.0(4) . . . . ?
C15C C14C B1C C2C -172.2(4) . . . . ?
C15C C14C B1C C8C 60.3(4) . . . . ?
C15C C16C C17C F13C 179.1(4) . . . . ?
C15C C16C C17C C18C -2.1(8) . . . . ?
C16C C17C C18C F14C -178.6(5) . . . . ?
C16C C17C C18C C19C 0.3(8) . . . . ?
C17C C18C C19C F15C -178.2(5) . . . . ?
C17C C18C C19C C14C 0.4(8) . . . . ?
C19C C14C C15C F11C 176.5(4) . . . . ?
C19C C14C C15C C16C -2.7(6) . . . . ?
C19C C14C B1C N1C 123.2(4) . . . . ?
C19C C14C B1C C2C 7.0(6) . . . . ?
C19C C14C B1C C8C -120.5(4) . . . . ?
B1A C2A C3A F1A -4.7(6) . . . . ?
B1A C2A C3A C4A 176.9(4) . . . . ?
B1A C2A C7A F5A 5.5(8) . . . . ?
B1A C2A C7A C6A -175.8(6) . . . . ?
B1A C8A C9A F6A 1.3(5) . . . . ?
B1A C8A C9A C10A 178.9(3) . . . . ?
B1A C8A C13A F10A 0.3(6) . . . . ?
B1A C8A C13A C12A -177.6(4) . . . . ?
B1A C14A C15A F11A 4.0(5) . . . . ?
B1A C14A C15A C16A -173.8(3) . . . . ?
B1A C14A C19A F15A -5.5(6) . . . . ?
B1A C14A C19A C18A 172.7(4) . . . . ?
B1B C2B C3B F1B -1.4(5) . . . . ?
B1B C2B C3B C4B 178.5(4) . . . . ?
B1B C2B C7B F5B 3.5(6) . . . . ?
B1B C2B C7B C6B -178.0(4) . . . . ?
B1B C8B C9B F6B 0.5(6) . . . . ?
B1B C8B C9B C10B 177.8(4) . . . . ?
B1B C8B C13B F10B -0.1(6) . . . . ?
B1B C8B C13B C12B -178.1(4) . . . . ?
B1B C14B C15B F11B -1.2(5) . . . . ?
B1B C14B C15B C16B -179.5(4) . . . . ?
B1B C14B C19B F15B 0.7(7) . . . . ?
B1B C14B C19B C18B 179.9(4) . . . . ?
B1C C2C C3C F1C -6.7(7) . . . . ?
B1C C2C C3C C4C 176.1(5) . . . . ?
B1C C2C C7C F5C 3.8(6) . . . . ?
B1C C2C C7C C6C -176.9(4) . . . . ?
B1C C8C C9C F6C 2.9(5) . . . . ?
B1C C8C C9C C10C -179.6(4) . . . . ?
B1C C8C C13C F10C -1.0(5) . . . . ?
B1C C8C C13C C12C -179.2(3) . . . . ?
B1C C14C C15C F11C -4.2(6) . . . . ?
B1C C14C C15C C16C 176.6(4) . . . . ?
B1C C14C C19C F15C 0.1(6) . . . . ?
B1C C14C C19C C18C -178.5(4) . . . . ?
P1B C20B C21B C22B 175.3(4) . . . . ?
P1B C20B C25B C24B -174.4(6) . . . . ?
P1B C26B C27B C28B 177.2(4) . . . . ?
P1B C26B C31B C30B -178.4(4) . . . . ?
P1B C32B C33B C34B -172.3(4) . . . . ?
P1B C32B C37B C36B 172.7(3) . . . . ?
P2B C38B C39B C40B 178.7(7) . . . . ?
P2B C38B C43B C42B -179.2(6) . . . . ?
P2B C44B C45B C46B 178.6(4) . . . . ?
P2B C44B C49B C48B -178.2(6) . . . . ?
P2B C50B C51B C52B -178.7(8) . . . . ?
P2B C50B C55B C54B -179.0(6) . . . . ?
P2B C50B C51C C52C 176(3) . . . . ?
P2B C50B C55C C54C -175.8(16) . . . . ?
N2B P1B C20B C21B 16.2(4) . . . . ?
N2B P1B C20B C25B -168.2(5) . . . . ?
N2B P1B C26B C27B 173.0(3) . . . . ?
N2B P1B C26B C31B -10.2(4) . . . . ?
N2B P1B C32B C33B 86.3(4) . . . . ?
N2B P1B C32B C37B -86.4(4) . . . . ?
N2B P2B C38B C39B -56.5(6) . . . . ?
N2B P2B C38B C43B 113.9(5) . . . . ?
N2B P2B C44B C45B -3.8(4) . . . . ?
N2B P2B C44B C49B 177.8(4) . . . . ?
N2B P2B C50B C51B -55.0(6) . . . . ?
N2B P2B C50B C55B 127.1(5) . . . . ?
N2B P2B C50B C51C -123.4(18) . . . . ?
N2B P2B C50B C55C 34.1(11) . . . . ?
C20B P1B N2B P2B 121.0(3) . . . . ?
C20B P1B C26B C27B -68.6(4) . . . . ?
C20B P1B C26B C31B 108.2(4) . . . . ?
C20B P1B C32B C33B -36.3(4) . . . . ?
C20B P1B C32B C37B 151.1(3) . . . . ?
C20B C21B C22B C23B -0.2(8) . . . . ?
C21B C20B C25B C24B 1.2(10) . . . . ?
C21B C22B C23B C24B -0.1(11) . . . . ?
C22B C23B C24B C25B 1.0(13) . . . . ?
C23B C24B C25B C20B -1.5(12) . . . . ?
C25B C20B C21B C22B -0.4(7) . . . . ?
C26B P1B N2B P2B -122.4(3) . . . . ?
C26B P1B C20B C21B -101.9(4) . . . . ?
C26B P1B C20B C25B 73.8(5) . . . . ?
C26B P1B C32B C33B -151.6(4) . . . . ?
C26B P1B C32B C37B 35.7(4) . . . . ?
C26B C27B C28B C29B 0.3(8) . . . . ?
C27B C26B C31B C30B -1.5(7) . . . . ?
C27B C28B C29B C30B 0.2(10) . . . . ?
C28B C29B C30B C31B -1.4(10) . . . . ?
C29B C30B C31B C26B 2.0(9) . . . . ?
C31B C26B C27B C28B 0.3(7) . . . . ?
C32B P1B N2B P2B -0.7(4) . . . . ?
C32B P1B C20B C21B 141.7(4) . . . . ?
C32B P1B C20B C25B -42.7(5) . . . . ?
C32B P1B C26B C27B 47.6(4) . . . . ?
C32B P1B C26B C31B -135.5(4) . . . . ?
C32B C33B C34B C35B -0.2(7) . . . . ?
C33B C32B C37B C36B 0.0(6) . . . . ?
C33B C34B C35B C36B -0.6(7) . . . . ?
C34B C35B C36B C37B 1.0(6) . . . . ?
C35B C36B C37B C32B -0.7(6) . . . . ?
C37B C32B C33B C34B 0.4(7) . . . . ?
C38B P2B N2B P1B -43.2(4) . . . . ?
C38B P2B C44B C45B 122.4(4) . . . . ?
C38B P2B C44B C49B -56.0(5) . . . . ?
C38B P2B C50B C51B -178.3(6) . . . . ?
C38B P2B C50B C55B 3.8(5) . . . . ?
C38B P2B C50B C51C 113.3(18) . . . . ?
C38B P2B C50B C55C -89.2(11) . . . . ?
C38B C39B C40B C41B -0.6(15) . . . . ?
C39B C38B C43B C42B -8.8(11) . . . . ?
C39B C40B C41B C42B -5.8(16) . . . . ?
C40B C41B C42B C43B 4.9(16) . . . . ?
C41B C42B C43B C38B 2.5(14) . . . . ?
C43B C38B C39B C40B 7.8(11) . . . . ?
C44B P2B N2B P1B 79.7(4) . . . . ?
C44B P2B C38B C39B 178.5(5) . . . . ?
C44B P2B C38B C43B -11.2(6) . . . . ?
C44B P2B C50B C51B 65.5(6) . . . . ?
C44B P2B C50B C55B -112.4(5) . . . . ?
C44B P2B C50B C51C -2.9(18) . . . . ?
C44B P2B C50B C55C 154.6(11) . . . . ?
C44B C45B C46B C47B 1.0(8) . . . . ?
C45B C44B C49B C48B 3.3(9) . . . . ?
C45B C46B C47B C48B 0.8(9) . . . . ?
C46B C47B C48B C49B -0.4(11) . . . . ?
C47B C48B C49B C44B -1.8(12) . . . . ?
C49B C44B C45B C46B -3.0(7) . . . . ?
C50B P2B N2B P1B -162.8(3) . . . . ?
C50B P2B C38B C39B 62.7(6) . . . . ?
C50B P2B C38B C43B -126.9(5) . . . . ?
C50B P2B C44B C45B -121.3(4) . . . . ?
C50B P2B C44B C49B 60.3(5) . . . . ?
C50B C51B C52B C53B -3.7(18) . . . . ?
C50B C51C C52C C53B 2(5) . . . . ?
C53B C54B C55B C50B -1.3(11) . . . . ?
C53B C54C C55C C50B -3(3) . . . . ?
C51B C50B C55B C54B 3.3(11) . . . . ?
C52B C53B C54B C55B -2.9(12) . . . . ?
C54B C53B C52B C51B 5.5(16) . . . . ?
C55B C50B C51B C52B -0.9(14) . . . . ?
C51C C50B C55C C54C -16(3) . . . . ?
C52C C53B C54C C55C 27(3) . . . . ?
C54C C53B C52C C51C -26(4) . . . . ?
C55C C50B C51C C52C 16(4) . . . . ?
P1A C20A C21A C22A -179.0(4) . . . . ?
P1A C20A C25A C24A 178.0(6) . . . . ?
P1A C26A C27A C28A -179.3(4) . . . . ?
P1A C26A C31A C30A -179.0(4) . . . . ?
P1A C32A C33A C34A -178.1(5) . . . . ?
P1A C32A C37A C36A 178.4(4) . . . . ?
P2A C38A C39A C40A 177.6(3) . . . . ?
P2A C38A C43A C42A -178.7(4) . . . . ?
P2A C44A C45A C46A 178.2(3) . . . . ?
P2A C44A C49A C48A -178.3(3) . . . . ?
P2A C50A C51A C52A -176.2(3) . . . . ?
P2A C50A C55A C54A 176.9(3) . . . . ?
N2A P1A C20A C21A -6.7(5) . . . . ?
N2A P1A C20A C25A 175.8(5) . . . . ?
N2A P1A C26A C27A 148.7(3) . . . . ?
N2A P1A C26A C31A -32.4(4) . . . . ?
N2A P1A C32A C33A 104.1(4) . . . . ?
N2A P1A C32A C37A -71.9(4) . . . . ?
N2A P2A C38A C39A -67.4(4) . . . . ?
N2A P2A C38A C43A 108.7(4) . . . . ?
N2A P2A C44A C45A -0.5(4) . . . . ?
N2A P2A C44A C49A 176.7(3) . . . . ?
N2A P2A C50A C51A -17.1(3) . . . . ?
N2A P2A C50A C55A 166.0(3) . . . . ?
C20A P1A N2A P2A 111.2(4) . . . . ?
C20A P1A C26A C27A -91.4(4) . . . . ?
C20A P1A C26A C31A 87.6(4) . . . . ?
C20A P1A C32A C33A -18.5(5) . . . . ?
C20A P1A C32A C37A 165.5(4) . . . . ?
C20A C21A C22A C23A 1.5(8) . . . . ?
C21A C20A C25A C24A 0.5(11) . . . . ?
C21A C22A C23A C24A -0.5(10) . . . . ?
C22A C23A C24A C25A -0.5(13) . . . . ?
C23A C24A C25A C20A 0.5(13) . . . . ?
C25A C20A C21A C22A -1.5(8) . . . . ?
C26A P1A N2A P2A -129.8(3) . . . . ?
C26A P1A C20A C21A -125.7(4) . . . . ?
C26A P1A C20A C25A 56.8(6) . . . . ?
C26A P1A C32A C33A -135.0(4) . . . . ?
C26A P1A C32A C37A 49.0(4) . . . . ?
C26A C27A C28A C29A -2.3(8) . . . . ?
C27A C26A C31A C30A 0.0(6) . . . . ?
C27A C28A C29A C30A 1.1(8) . . . . ?
C28A C29A C30A C31A 0.7(8) . . . . ?
C29A C30A C31A C26A -1.3(7) . . . . ?
C31A C26A C27A C28A 1.8(7) . . . . ?
C32A P1A N2A P2A -9.6(4) . . . . ?
C32A P1A C20A C21A 118.6(4) . . . . ?
C32A P1A C20A C25A -58.9(5) . . . . ?
C32A P1A C26A C27A 24.1(4) . . . . ?
C32A P1A C26A C31A -156.9(3) . . . . ?
C32A C33A C34A C35A 0.4(11) . . . . ?
C33A C32A C37A C36A 2.4(7) . . . . ?
C33A C34A C35A C36A 1.1(13) . . . . ?
C34A C35A C36A C37A -0.9(11) . . . . ?
C35A C36A C37A C32A -0.8(9) . . . . ?
C37A C32A C33A C34A -2.1(9) . . . . ?
C38A P2A N2A P1A -22.7(4) . . . . ?
C38A P2A C44A C45A 127.1(3) . . . . ?
C38A P2A C44A C49A -55.6(4) . . . . ?
C38A P2A C50A C51A -141.6(3) . . . . ?
C38A P2A C50A C55A 41.4(3) . . . . ?
C38A C39A C40A C41A 1.0(7) . . . . ?
C39A C38A C43A C42A -2.6(6) . . . . ?
C39A C40A C41A C42A -2.0(7) . . . . ?
C40A C41A C42A C43A 0.6(7) . . . . ?
C41A C42A C43A C38A 1.7(7) . . . . ?
C43A C38A C39A C40A 1.3(6) . . . . ?
C44A P2A N2A P1A 101.0(3) . . . . ?
C44A P2A C38A C39A 167.4(3) . . . . ?
C44A P2A C38A C43A -16.5(4) . . . . ?
C44A P2A C50A C51A 102.6(3) . . . . ?
C44A P2A C50A C55A -74.4(3) . . . . ?
C44A C45A C46A C47A -0.4(6) . . . . ?
C45A C44A C49A C48A -1.0(6) . . . . ?
C45A C46A C47A C48A -0.1(7) . . . . ?
C46A C47A C48A C49A -0.1(7) . . . . ?
C47A C48A C49A C44A 0.6(7) . . . . ?
C49A C44A C45A C46A 0.9(6) . . . . ?
C50A P2A N2A P1A -141.9(3) . . . . ?
C50A P2A C38A C39A 52.3(4) . . . . ?
C50A P2A C38A C43A -131.6(3) . . . . ?
C50A P2A C44A C45A -118.1(3) . . . . ?
C50A P2A C44A C49A 59.2(3) . . . . ?
C50A C51A C52A C53A -1.0(6) . . . . ?
C51A C50A C55A C54A 0.0(6) . . . . ?
C51A C52A C53A C54A 0.3(6) . . . . ?
C52A C53A C54A C55A 0.4(6) . . . . ?
C53A C54A C55A C50A -0.6(6) . . . . ?
C55A C50A C51A C52A 0.8(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.567 0.567 617.8 242.8 ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
