# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ReVOTBP8Cz
_database_code_depnum_ccdc_archive 'CCDC 1426263'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H104 N7 O Re'
_chemical_formula_sum            'C96 H104 N7 O Re'
_chemical_formula_weight         1558.06

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7923(2)
_cell_length_b                   16.6247(3)
_cell_length_c                   21.4456(3)
_cell_angle_alpha                70.8548(14)
_cell_angle_beta                 70.4554(13)
_cell_angle_gamma                71.4233(13)
_cell_volume                     4872.60(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    38432
_cell_measurement_theta_min      3.67
_cell_measurement_theta_max      71.93

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue-black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.767
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            63946
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         71.900
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             18949
_reflns_number_gt                17574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0828P)²+5.9443P]
 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_number_reflns         18949
_refine_ls_number_parameters     1929
_refine_ls_number_restraints     3989
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.30794(10) 0.40377(9) 0.20194(6) 0.0523(2) Uani 0.709(2) 1 d D U P A 1
O1 O 0.3814(5) 0.4301(5) 0.22928(19) 0.0580(12) Uani 0.709(2) 1 d D U P A 1
N1 N 0.2000(4) 0.3739(5) 0.2747(3) 0.0512(14) Uani 0.709(2) 1 d D U P A 1
C1 C 0.1923(6) 0.2951(6) 0.3220(3) 0.0568(16) Uani 0.709(2) 1 d D U P A 1
C2 C 0.1050(5) 0.3171(5) 0.3738(3) 0.0604(13) Uani 0.709(2) 1 d D U P A 1
C3 C 0.0643(5) 0.4064(5) 0.3517(4) 0.0620(13) Uani 0.709(2) 1 d D U P A 1
C4 C 0.1229(5) 0.4399(4) 0.2894(3) 0.0567(13) Uani 0.709(2) 1 d D U P A 1
C5 C 0.1272(6) 0.5190(5) 0.2283(4) 0.0612(15) Uani 0.709(2) 1 d D U P A 1
C6 C 0.0759(5) 0.6025(5) 0.1998(4) 0.0643(14) Uani 0.709(2) 1 d D U P A 1
C7 C 0.1268(5) 0.6332(4) 0.1318(4) 0.0642(14) Uani 0.709(2) 1 d D U P A 1
C8 C 0.2082(6) 0.5658(5) 0.1202(4) 0.0592(15) Uani 0.709(2) 1 d D U P A 1
N2 N 0.2067(7) 0.5016(7) 0.1786(4) 0.0543(18) Uani 0.709(2) 1 d D U P A 1
N3 N 0.2697(3) 0.5630(3) 0.0595(2) 0.0537(10) Uani 0.709(2) 1 d D U P A 1
C9 C 0.3361(4) 0.4906(4) 0.0502(3) 0.0484(12) Uani 0.709(2) 1 d D U P A 1
C10 C 0.3956(4) 0.4765(4) -0.0140(3) 0.0472(11) Uani 0.709(2) 1 d D U P A 1
C11 C 0.4463(4) 0.3909(4) -0.0040(3) 0.0485(13) Uani 0.709(2) 1 d D U P A 1
C12 C 0.4165(6) 0.3509(6) 0.0685(4) 0.0492(14) Uani 0.709(2) 1 d D U P A 1
N4 N 0.3525(5) 0.4139(4) 0.1007(2) 0.0480(12) Uani 0.709(2) 1 d D U P A 1
N5 N 0.4430(14) 0.2665(7) 0.0977(6) 0.054(2) Uani 0.709(2) 1 d D U P A 1
C13 C 0.4064(16) 0.2315(6) 0.1635(6) 0.0515(18) Uani 0.709(2) 1 d D U P A 1
C14 C 0.4275(15) 0.1376(7) 0.1942(7) 0.0575(16) Uani 0.709(2) 1 d D U P A 1
C15 C 0.3701(12) 0.1263(6) 0.2590(7) 0.0601(17) Uani 0.709(2) 1 d D U P A 1
C16 C 0.3145(14) 0.2100(6) 0.2683(6) 0.0582(16) Uani 0.709(2) 1 d D U P A 1
N6 N 0.3415(10) 0.2757(4) 0.2101(5) 0.0553(16) Uani 0.709(2) 1 d D U P A 1
N7 N 0.2467(9) 0.2182(7) 0.3223(4) 0.061(2) Uani 0.709(2) 1 d D U P A 1
C17 C 0.0747(5) 0.2517(5) 0.4375(4) 0.0699(16) Uani 0.709(2) 1 d D U P A 1
C18 C 0.0869(5) 0.1673(6) 0.4379(5) 0.083(2) Uani 0.709(2) 1 d D U P A 1
H18 H 0.1077 0.1518 0.3954 0.099 Uiso 0.709(2) 1 calc R U P A 1
C19 C 0.0700(6) 0.1014(6) 0.4986(5) 0.085(2) Uani 0.709(2) 1 d D U P A 1
H19 H 0.0794 0.0430 0.4962 0.102 Uiso 0.709(2) 1 calc R U P A 1
C20 C 0.0408(5) 0.1201(6) 0.5598(5) 0.085(2) Uani 0.709(2) 1 d D U P A 1
C21 C 0.0278(5) 0.2057(6) 0.5602(4) 0.0792(18) Uani 0.709(2) 1 d D U P A 1
H21 H 0.0069 0.2205 0.6029 0.095 Uiso 0.709(2) 1 calc R U P A 1
C22 C 0.0438(5) 0.2713(6) 0.5010(3) 0.0750(17) Uani 0.709(2) 1 d D U P A 1
H22 H 0.0337 0.3297 0.5036 0.090 Uiso 0.709(2) 1 calc R U P A 1
C23 C 0.0380(8) 0.0388(7) 0.6259(5) 0.098(2) Uani 0.709(2) 1 d D U P A 1
C24 C 0.1339(7) -0.0098(9) 0.6442(5) 0.122(3) Uani 0.709(2) 1 d D U P A 1
H24A H 0.1549 0.0298 0.6579 0.183 Uiso 0.709(2) 1 calc R U P A 1
H24B H 0.1798 -0.0273 0.6042 0.183 Uiso 0.709(2) 1 calc R U P A 1
H24C H 0.1264 -0.0619 0.6819 0.183 Uiso 0.709(2) 1 calc R U P A 1
C25 C 0.0027(9) -0.0361(8) 0.6187(5) 0.110(3) Uani 0.709(2) 1 d D U P A 1
H25A H 0.0428 -0.0567 0.5782 0.165 Uiso 0.709(2) 1 calc R U P A 1
H25B H -0.0608 -0.0131 0.6140 0.165 Uiso 0.709(2) 1 calc R U P A 1
H25C H 0.0044 -0.0850 0.6594 0.165 Uiso 0.709(2) 1 calc R U P A 1
C26 C -0.0294(9) 0.0681(8) 0.6870(5) 0.120(3) Uani 0.709(2) 1 d D U P A 1
H26A H -0.0410 0.0168 0.7245 0.180 Uiso 0.709(2) 1 calc R U P A 1
H26B H -0.0876 0.1029 0.6754 0.180 Uiso 0.709(2) 1 calc R U P A 1
H26C H -0.0038 0.1039 0.7011 0.180 Uiso 0.709(2) 1 calc R U P A 1
C27 C -0.0267(5) 0.4542(4) 0.3894(3) 0.0669(14) Uani 0.709(2) 1 d D U P A 1
C28 C -0.0975(5) 0.4159(5) 0.4182(3) 0.0741(15) Uani 0.709(2) 1 d D U P A 1
H28 H -0.0941 0.3633 0.4080 0.089 Uiso 0.709(2) 1 calc R U P A 1
C29 C -0.1770(5) 0.4520(5) 0.4634(3) 0.0778(17) Uani 0.709(2) 1 d D U P A 1
H29 H -0.2261 0.4228 0.4828 0.093 Uiso 0.709(2) 1 calc R U P A 1
C30 C -0.1871(5) 0.5260(5) 0.4806(3) 0.0693(16) Uani 0.709(2) 1 d D U P A 1
C31 C -0.1126(6) 0.5655(6) 0.4497(4) 0.0707(18) Uani 0.709(2) 1 d D U P A 1
H31 H -0.1162 0.6183 0.4598 0.085 Uiso 0.709(2) 1 calc R U P A 1
C32 C -0.0326(6) 0.5306(5) 0.4045(3) 0.0689(17) Uani 0.709(2) 1 d D U P A 1
H32 H 0.0171 0.5592 0.3844 0.083 Uiso 0.709(2) 1 calc R U P A 1
C33 C -0.2692(7) 0.5534(8) 0.5377(6) 0.082(2) Uani 0.709(2) 1 d D U P A 1
C34 C -0.2693(9) 0.4824(10) 0.6039(7) 0.117(4) Uani 0.709(2) 1 d D U P A 1
H34A H -0.3269 0.4973 0.6383 0.176 Uiso 0.709(2) 1 calc R U P A 1
H34B H -0.2167 0.4781 0.6203 0.176 Uiso 0.709(2) 1 calc R U P A 1
H34C H -0.2643 0.4262 0.5959 0.176 Uiso 0.709(2) 1 calc R U P A 1
C35 C -0.3593(11) 0.5594(10) 0.5206(9) 0.104(4) Uani 0.709(2) 1 d D U P A 1
H35A H -0.4120 0.5931 0.5487 0.156 Uiso 0.709(2) 1 calc R U P A 1
H35B H -0.3678 0.5003 0.5300 0.156 Uiso 0.709(2) 1 calc R U P A 1
H35C H -0.3549 0.5886 0.4722 0.156 Uiso 0.709(2) 1 calc R U P A 1
C36 C -0.2653(13) 0.6371(12) 0.5466(10) 0.107(4) Uani 0.709(2) 1 d D U P A 1
H36A H -0.2693 0.6830 0.5044 0.161 Uiso 0.709(2) 1 calc R U P A 1
H36B H -0.2069 0.6294 0.5571 0.161 Uiso 0.709(2) 1 calc R U P A 1
H36C H -0.3172 0.6539 0.5843 0.161 Uiso 0.709(2) 1 calc R U P A 1
C37 C -0.0167(4) 0.6513(4) 0.2318(3) 0.0669(14) Uani 0.709(2) 1 d D U P A 1
C38 C -0.0920(4) 0.6180(5) 0.2536(3) 0.0696(15) Uani 0.709(2) 1 d D U P A 1
H38 H -0.0848 0.5593 0.2532 0.084 Uiso 0.709(2) 1 calc R U P A 1
C39 C -0.1801(4) 0.6679(4) 0.2768(3) 0.0678(15) Uani 0.709(2) 1 d D U P A 1
H39 H -0.2313 0.6418 0.2919 0.081 Uiso 0.709(2) 1 calc R U P A 1
C40 C -0.1957(4) 0.7536(5) 0.2787(3) 0.0629(13) Uani 0.709(2) 1 d D U P A 1
C41 C -0.1183(5) 0.7875(5) 0.2566(3) 0.0757(17) Uani 0.709(2) 1 d D U P A 1
H41 H -0.1253 0.8461 0.2573 0.091 Uiso 0.709(2) 1 calc R U P A 1
C42 C -0.0299(5) 0.7376(5) 0.2332(3) 0.0796(18) Uani 0.709(2) 1 d D U P A 1
H42 H 0.0218 0.7629 0.2181 0.096 Uiso 0.709(2) 1 calc R U P A 1
C43 C -0.2934(6) 0.8132(7) 0.3006(5) 0.078(2) Uani 0.709(2) 1 d D U P A 1
C44 C -0.3671(5) 0.7746(7) 0.3014(6) 0.095(2) Uani 0.709(2) 1 d D U P A 1
H44A H -0.3690 0.7207 0.3380 0.142 Uiso 0.709(2) 1 calc R U P A 1
H44B H -0.3538 0.7613 0.2574 0.142 Uiso 0.709(2) 1 calc R U P A 1
H44C H -0.4270 0.8166 0.3095 0.142 Uiso 0.709(2) 1 calc R U P A 1
C45 C -0.3011(7) 0.9061(7) 0.2490(6) 0.124(4) Uani 0.709(2) 1 d D U P A 1
H45A H -0.3602 0.9450 0.2654 0.186 Uiso 0.709(2) 1 calc R U P A 1
H45B H -0.2976 0.9005 0.2041 0.186 Uiso 0.709(2) 1 calc R U P A 1
H45C H -0.2503 0.9305 0.2454 0.186 Uiso 0.709(2) 1 calc R U P A 1
C46 C -0.3005(6) 0.8253(7) 0.3682(5) 0.096(2) Uani 0.709(2) 1 d D U P A 1
H46A H -0.3583 0.8676 0.3819 0.144 Uiso 0.709(2) 1 calc R U P A 1
H46B H -0.2480 0.8472 0.3647 0.144 Uiso 0.709(2) 1 calc R U P A 1
H46C H -0.2999 0.7691 0.4023 0.144 Uiso 0.709(2) 1 calc R U P A 1
C47 C 0.1063(5) 0.7118(5) 0.0788(3) 0.0853(19) Uani 0.709(2) 1 d D U P A 1
C48 C 0.0215(6) 0.7439(5) 0.0649(4) 0.110(3) Uani 0.709(2) 1 d D U P A 1
H48 H -0.0289 0.7188 0.0936 0.132 Uiso 0.709(2) 1 calc R U P A 1
C49 C 0.0094(7) 0.8134(6) 0.0088(4) 0.141(4) Uani 0.709(2) 1 d D U P A 1
H49 H -0.0501 0.8346 0.0002 0.169 Uiso 0.709(2) 1 calc R U P A 1
C50 C 0.0794(7) 0.8538(6) -0.0357(5) 0.144(3) Uani 0.709(2) 1 d D U P A 1
C51 C 0.1685(6) 0.8214(6) -0.0222(4) 0.116(3) Uani 0.709(2) 1 d D U P A 1
H51 H 0.2181 0.8474 -0.0514 0.139 Uiso 0.709(2) 1 calc R U P A 1
C52 C 0.1823(6) 0.7523(5) 0.0332(4) 0.086(2) Uani 0.709(2) 1 d D U P A 1
H52 H 0.2417 0.7307 0.0420 0.104 Uiso 0.709(2) 1 calc R U P A 1
C53 C 0.0744(9) 0.9372(10) -0.0985(6) 0.171(4) Uani 0.709(2) 1 d D U P A 1
C54 C 0.1164(12) 1.0137(10) -0.0979(8) 0.216(8) Uani 0.709(2) 1 d D U P A 1
H54A H 0.1117 1.0615 -0.1390 0.324 Uiso 0.709(2) 1 calc R U P A 1
H54B H 0.1814 0.9901 -0.0971 0.324 Uiso 0.709(2) 1 calc R U P A 1
H54C H 0.0815 1.0361 -0.0573 0.324 Uiso 0.709(2) 1 calc R U P A 1
C55 C 0.1340(13) 0.9189(15) -0.1671(9) 0.201(8) Uani 0.709(2) 1 d D U P A 1
H55A H 0.1129 0.8762 -0.1772 0.302 Uiso 0.709(2) 1 calc R U P A 1
H55B H 0.1987 0.8953 -0.1652 0.302 Uiso 0.709(2) 1 calc R U P A 1
H55C H 0.1288 0.9735 -0.2031 0.302 Uiso 0.709(2) 1 calc R U P A 1
C56 C -0.0252(10) 0.9796(13) -0.0983(9) 0.208(8) Uani 0.709(2) 1 d D U P A 1
H56A H -0.0285 1.0251 -0.1408 0.313 Uiso 0.709(2) 1 calc R U P A 1
H56B H -0.0555 1.0060 -0.0593 0.313 Uiso 0.709(2) 1 calc R U P A 1
H56C H -0.0565 0.9353 -0.0947 0.313 Uiso 0.709(2) 1 calc R U P A 1
C57 C 0.3928(3) 0.5457(4) -0.0785(2) 0.0496(11) Uani 0.709(2) 1 d D U P A 1
C58 C 0.3912(4) 0.6317(5) -0.0823(4) 0.0521(15) Uani 0.709(2) 1 d D U P A 1
H58 H 0.3905 0.6467 -0.0430 0.063 Uiso 0.709(2) 1 calc R U P A 1
C59 C 0.3905(4) 0.6955(7) -0.1439(4) 0.0563(17) Uani 0.709(2) 1 d D U P A 1
H59 H 0.3894 0.7536 -0.1454 0.068 Uiso 0.709(2) 1 calc R U P A 1
C60 C 0.3915(4) 0.6779(5) -0.2022(3) 0.0576(14) Uani 0.709(2) 1 d D U P A 1
C61 C 0.3931(4) 0.5914(4) -0.1979(3) 0.0571(13) Uani 0.709(2) 1 d D U P A 1
H61 H 0.3939 0.5767 -0.2373 0.069 Uiso 0.709(2) 1 calc R U P A 1
C62 C 0.3936(3) 0.5266(4) -0.1371(3) 0.0545(12) Uani 0.709(2) 1 d D U P A 1
H62 H 0.3945 0.4687 -0.1358 0.065 Uiso 0.709(2) 1 calc R U P A 1
C63 C 0.3905(7) 0.7486(6) -0.2704(4) 0.0665(19) Uani 0.709(2) 1 d D U P A 1
C64 C 0.4751(7) 0.7171(7) -0.3243(4) 0.098(3) Uani 0.709(2) 1 d D U P A 1
H64A H 0.4732 0.7579 -0.3690 0.147 Uiso 0.709(2) 1 calc R U P A 1
H64B H 0.4754 0.6587 -0.3258 0.147 Uiso 0.709(2) 1 calc R U P A 1
H64C H 0.5311 0.7143 -0.3127 0.147 Uiso 0.709(2) 1 calc R U P A 1
C65 C 0.3041(7) 0.7580(10) -0.2924(5) 0.076(3) Uani 0.709(2) 1 d D U P A 1
H65A H 0.2487 0.7756 -0.2572 0.115 Uiso 0.709(2) 1 calc R U P A 1
H65B H 0.3047 0.7018 -0.2983 0.115 Uiso 0.709(2) 1 calc R U P A 1
H65C H 0.3038 0.8025 -0.3357 0.115 Uiso 0.709(2) 1 calc R U P A 1
C66 C 0.3880(8) 0.8373(6) -0.2645(6) 0.083(3) Uani 0.709(2) 1 d D U P A 1
H66A H 0.3310 0.8570 -0.2313 0.125 Uiso 0.709(2) 1 calc R U P A 1
H66B H 0.3898 0.8793 -0.3091 0.125 Uiso 0.709(2) 1 calc R U P A 1
H66C H 0.4415 0.8332 -0.2492 0.125 Uiso 0.709(2) 1 calc R U P A 1
C67 C 0.5192(4) 0.3450(4) -0.0527(3) 0.0496(12) Uani 0.709(2) 1 d D U P A 1
C68 C 0.5346(4) 0.2552(4) -0.0441(3) 0.0584(15) Uani 0.709(2) 1 d D U P A 1
H68 H 0.4975 0.2223 -0.0060 0.070 Uiso 0.709(2) 1 calc R U P A 1
C69 C 0.6040(4) 0.2136(5) -0.0913(3) 0.0648(16) Uani 0.709(2) 1 d D U P A 1
H69 H 0.6132 0.1523 -0.0843 0.078 Uiso 0.709(2) 1 calc R U P A 1
C70 C 0.6604(5) 0.2581(5) -0.1480(3) 0.0627(15) Uani 0.709(2) 1 d D U P A 1
C71 C 0.6448(4) 0.3469(5) -0.1561(3) 0.0599(15) Uani 0.709(2) 1 d D U P A 1
H71 H 0.6822 0.3795 -0.1943 0.072 Uiso 0.709(2) 1 calc R U P A 1
C72 C 0.5760(4) 0.3901(4) -0.1098(3) 0.0531(13) Uani 0.709(2) 1 d D U P A 1
H72 H 0.5674 0.4514 -0.1171 0.064 Uiso 0.709(2) 1 calc R U P A 1
C73 C 0.7360(6) 0.2102(6) -0.1985(4) 0.077(2) Uani 0.709(2) 1 d D U P A 1
C74 C 0.8069(7) 0.1531(7) -0.1627(4) 0.104(3) Uani 0.709(2) 1 d D U P A 1
H74A H 0.7811 0.1072 -0.1257 0.156 Uiso 0.709(2) 1 calc R U P A 1
H74B H 0.8268 0.1879 -0.1436 0.156 Uiso 0.709(2) 1 calc R U P A 1
H74C H 0.8601 0.1260 -0.1949 0.156 Uiso 0.709(2) 1 calc R U P A 1
C75 C 0.7770(8) 0.2813(7) -0.2605(4) 0.097(3) Uani 0.709(2) 1 d D U P A 1
H75A H 0.8275 0.2524 -0.2932 0.146 Uiso 0.709(2) 1 calc R U P A 1
H75B H 0.8008 0.3161 -0.2441 0.146 Uiso 0.709(2) 1 calc R U P A 1
H75C H 0.7285 0.3197 -0.2830 0.146 Uiso 0.709(2) 1 calc R U P A 1
C76 C 0.6914(8) 0.1656(7) -0.2256(5) 0.101(3) Uani 0.709(2) 1 d D U P A 1
H76A H 0.7347 0.1480 -0.2664 0.151 Uiso 0.709(2) 1 calc R U P A 1
H76B H 0.6353 0.2062 -0.2373 0.151 Uiso 0.709(2) 1 calc R U P A 1
H76C H 0.6753 0.1137 -0.1906 0.151 Uiso 0.709(2) 1 calc R U P A 1
C77 C 0.4932(7) 0.0724(7) 0.1582(5) 0.0638(17) Uani 0.709(2) 1 d D U P A 1
C78 C 0.4766(6) -0.0114(6) 0.1727(4) 0.0681(18) Uani 0.709(2) 1 d D U P A 1
H78 H 0.4251 -0.0268 0.2085 0.082 Uiso 0.709(2) 1 calc R U P A 1
C79 C 0.5346(7) -0.0714(6) 0.1353(4) 0.080(2) Uani 0.709(2) 1 d D U P A 1
H79 H 0.5219 -0.1273 0.1462 0.096 Uiso 0.709(2) 1 calc R U P A 1
C80 C 0.6107(8) -0.0520(7) 0.0824(5) 0.086(2) Uani 0.709(2) 1 d D U P A 1
C81 C 0.6277(8) 0.0298(8) 0.0679(5) 0.074(2) Uani 0.709(2) 1 d D U P A 1
H81 H 0.6794 0.0446 0.0320 0.089 Uiso 0.709(2) 1 calc R U P A 1
C82 C 0.5703(8) 0.0905(7) 0.1049(4) 0.0624(18) Uani 0.709(2) 1 d D U P A 1
H82 H 0.5840 0.1460 0.0937 0.075 Uiso 0.709(2) 1 calc R U P A 1
C83 C 0.6645(8) -0.1120(7) 0.0338(5) 0.094(2) Uani 0.709(2) 1 d D U P A 1
C84 C 0.6195(8) -0.0905(6) -0.0228(4) 0.100(3) Uani 0.709(2) 1 d D U P A 1
H84A H 0.6281 -0.0336 -0.0535 0.150 Uiso 0.709(2) 1 calc R U P A 1
H84B H 0.5533 -0.0881 -0.0036 0.150 Uiso 0.709(2) 1 calc R U P A 1
H84C H 0.6476 -0.1358 -0.0484 0.150 Uiso 0.709(2) 1 calc R U P A 1
C85 C 0.6638(8) -0.2083(5) 0.0759(5) 0.105(3) Uani 0.709(2) 1 d D U P A 1
H85A H 0.7048 -0.2486 0.0477 0.157 Uiso 0.709(2) 1 calc R U P A 1
H85B H 0.6008 -0.2165 0.0897 0.157 Uiso 0.709(2) 1 calc R U P A 1
H85C H 0.6854 -0.2202 0.1166 0.157 Uiso 0.709(2) 1 calc R U P A 1
C86 C 0.7651(8) -0.1070(9) 0.0103(7) 0.126(4) Uani 0.709(2) 1 d D U P A 1
H86A H 0.7701 -0.0481 -0.0180 0.189 Uiso 0.709(2) 1 calc R U P A 1
H86B H 0.8015 -0.1502 -0.0164 0.189 Uiso 0.709(2) 1 calc R U P A 1
H86C H 0.7886 -0.1195 0.0502 0.189 Uiso 0.709(2) 1 calc R U P A 1
C87 C 0.3617(7) 0.0419(5) 0.3128(4) 0.0607(16) Uani 0.709(2) 1 d D U P A 1
C88 C 0.2856(6) 0.0068(5) 0.3292(4) 0.0669(17) Uani 0.709(2) 1 d D U P A 1
H88 H 0.2381 0.0365 0.3062 0.080 Uiso 0.709(2) 1 calc R U P A 1
C89 C 0.2783(6) -0.0715(5) 0.3790(4) 0.0713(18) Uani 0.709(2) 1 d D U P A 1
H89 H 0.2255 -0.0939 0.3893 0.086 Uiso 0.709(2) 1 calc R U P A 1
C90 C 0.3452(7) -0.1169(6) 0.4133(4) 0.0675(18) Uani 0.709(2) 1 d D U P A 1
C91 C 0.4193(7) -0.0819(5) 0.3972(4) 0.0655(19) Uani 0.709(2) 1 d D U P A 1
H91 H 0.4665 -0.1118 0.4205 0.079 Uiso 0.709(2) 1 calc R U P A 1
C92 C 0.4284(7) -0.0041(5) 0.3479(4) 0.0628(17) Uani 0.709(2) 1 d D U P A 1
H92 H 0.4813 0.0178 0.3383 0.075 Uiso 0.709(2) 1 calc R U P A 1
C93 C 0.3384(7) -0.2050(7) 0.4647(5) 0.078(2) Uani 0.709(2) 1 d D U P A 1
C94 C 0.2449(8) -0.1975(7) 0.5168(5) 0.126(4) Uani 0.709(2) 1 d D U P A 1
H94A H 0.1964 -0.1872 0.4942 0.189 Uiso 0.709(2) 1 calc R U P A 1
H94B H 0.2332 -0.1485 0.5367 0.189 Uiso 0.709(2) 1 calc R U P A 1
H94C H 0.2449 -0.2519 0.5530 0.189 Uiso 0.709(2) 1 calc R U P A 1
C95 C 0.3564(9) -0.2729(7) 0.4264(6) 0.099(3) Uani 0.709(2) 1 d D U P A 1
H95A H 0.3700 -0.3316 0.4565 0.149 Uiso 0.709(2) 1 calc R U P A 1
H95B H 0.4093 -0.2659 0.3866 0.149 Uiso 0.709(2) 1 calc R U P A 1
H95C H 0.3017 -0.2653 0.4113 0.149 Uiso 0.709(2) 1 calc R U P A 1
C96 C 0.4124(8) -0.2362(6) 0.5055(5) 0.106(3) Uani 0.709(2) 1 d D U P A 1
H96A H 0.4177 -0.2985 0.5286 0.159 Uiso 0.709(2) 1 calc R U P A 1
H96B H 0.3942 -0.2023 0.5396 0.159 Uiso 0.709(2) 1 calc R U P A 1
H96C H 0.4721 -0.2276 0.4742 0.159 Uiso 0.709(2) 1 calc R U P A 1
Re1' Re 0.3067(2) 0.39479(18) 0.21768(14) 0.0491(5) Uani 0.291(2) 1 d D U P A 2
O1' O 0.3721(13) 0.4247(15) 0.2490(7) 0.0580(12) Uani 0.291(2) 1 d D U P A 2
N1' N 0.2131(17) 0.5008(18) 0.1854(9) 0.053(3) Uani 0.291(2) 1 d D U P A 2
C1' C 0.1242(14) 0.5432(12) 0.2200(9) 0.060(3) Uani 0.291(2) 1 d D U P A 2
C2' C 0.0924(11) 0.6245(10) 0.1718(8) 0.063(2) Uani 0.291(2) 1 d D U P A 2
C3' C 0.1602(9) 0.6201(9) 0.1070(6) 0.065(2) Uani 0.291(2) 1 d D U P A 2
C4' C 0.2271(13) 0.5449(11) 0.1159(8) 0.056(3) Uani 0.291(2) 1 d D U P A 2
C5' C 0.3080(10) 0.4905(9) 0.0751(6) 0.051(2) Uani 0.291(2) 1 d D U P A 2
C6' C 0.3564(11) 0.4875(8) 0.0066(7) 0.050(2) Uani 0.291(2) 1 d D U P A 2
C7' C 0.4156(11) 0.4032(10) 0.0094(7) 0.049(2) Uani 0.291(2) 1 d D U P A 2
C8' C 0.3994(17) 0.3583(13) 0.0809(8) 0.049(3) Uani 0.291(2) 1 d D U P A 2
N2' N 0.3378(12) 0.4134(10) 0.1204(6) 0.049(2) Uani 0.291(2) 1 d D U P A 2
N3' N 0.437(3) 0.2729(17) 0.1054(14) 0.049(3) Uani 0.291(2) 1 d D U P A 2
C9' C 0.407(4) 0.2302(14) 0.1705(15) 0.054(3) Uani 0.291(2) 1 d D U P A 2
C10' C 0.423(4) 0.1379(14) 0.2000(18) 0.058(3) Uani 0.291(2) 1 d D U P A 2
C11' C 0.364(3) 0.1221(13) 0.2641(16) 0.058(3) Uani 0.291(2) 1 d D U P A 2
C12' C 0.310(3) 0.2056(13) 0.2772(16) 0.057(3) Uani 0.291(2) 1 d D U P A 2
N4' N 0.338(2) 0.2674(8) 0.2197(11) 0.050(3) Uani 0.291(2) 1 d D U P A 2
N5' N 0.250(2) 0.2147(17) 0.3357(11) 0.059(3) Uani 0.291(2) 1 d D U P A 2
C13' C 0.1892(15) 0.2913(12) 0.3412(8) 0.055(3) Uani 0.291(2) 1 d D U P A 2
C14' C 0.1098(12) 0.2996(10) 0.3984(8) 0.062(3) Uani 0.291(2) 1 d D U P A 2
C15' C 0.0625(10) 0.3843(9) 0.3824(7) 0.059(2) Uani 0.291(2) 1 d D U P A 2
C16' C 0.1113(11) 0.4285(9) 0.3172(7) 0.055(2) Uani 0.291(2) 1 d D U P A 2
N6' N 0.1952(10) 0.3703(11) 0.2932(7) 0.051(3) Uani 0.291(2) 1 d D U P A 2
N7' N 0.0792(7) 0.5089(6) 0.2827(4) 0.0460(19) Uani 0.291(2) 1 d D U P A 2
C17' C 0.0052(9) 0.6875(8) 0.1950(7) 0.070(3) Uani 0.291(2) 1 d D U P A 2
C18' C -0.0188(11) 0.7012(9) 0.2582(8) 0.076(3) Uani 0.291(2) 1 d D U P A 2
H18' H 0.0252 0.6771 0.2848 0.091 Uiso 0.291(2) 1 calc R U P A 2
C19' C -0.1064(10) 0.7500(9) 0.2859(9) 0.076(3) Uani 0.291(2) 1 d D U P A 2
H19' H -0.1209 0.7584 0.3303 0.091 Uiso 0.291(2) 1 calc R U P A 2
C20' C -0.1703(10) 0.7850(10) 0.2490(8) 0.076(3) Uani 0.291(2) 1 d D U P A 2
C21' C -0.1458(11) 0.7711(10) 0.1856(8) 0.087(3) Uani 0.291(2) 1 d D U P A 2
H21' H -0.1896 0.7953 0.1589 0.104 Uiso 0.291(2) 1 calc R U P A 2
C22' C -0.0592(10) 0.7230(9) 0.1583(8) 0.088(3) Uani 0.291(2) 1 d D U P A 2
H22' H -0.0448 0.7148 0.1138 0.106 Uiso 0.291(2) 1 calc R U P A 2
C23' C -0.2746(13) 0.8144(17) 0.2933(11) 0.082(3) Uani 0.291(2) 1 d D U P A 2
C24' C -0.3243(17) 0.7490(16) 0.3580(13) 0.126(6) Uani 0.291(2) 1 d D U P A 2
H24D H -0.3103 0.7495 0.3991 0.190 Uiso 0.291(2) 1 calc R U P A 2
H24E H -0.3018 0.6896 0.3512 0.190 Uiso 0.291(2) 1 calc R U P A 2
H24F H -0.3913 0.7677 0.3636 0.190 Uiso 0.291(2) 1 calc R U P A 2
C25' C -0.3360(14) 0.8419(18) 0.2421(12) 0.106(5) Uani 0.291(2) 1 d D U P A 2
H25D H -0.3540 0.7905 0.2424 0.158 Uiso 0.291(2) 1 calc R U P A 2
H25E H -0.3008 0.8660 0.1961 0.158 Uiso 0.291(2) 1 calc R U P A 2
H25F H -0.3915 0.8864 0.2559 0.158 Uiso 0.291(2) 1 calc R U P A 2
C26' C -0.2833(16) 0.8926(16) 0.3173(15) 0.110(5) Uani 0.291(2) 1 d D U P A 2
H26D H -0.2937 0.8761 0.3671 0.165 Uiso 0.291(2) 1 calc R U P A 2
H26E H -0.3355 0.9392 0.3046 0.165 Uiso 0.291(2) 1 calc R U P A 2
H26F H -0.2263 0.9136 0.2959 0.165 Uiso 0.291(2) 1 calc R U P A 2
C27' C 0.1395(7) 0.6970(10) 0.0491(6) 0.084(3) Uani 0.291(2) 1 d D U P A 2
C28' C 0.1021(10) 0.6915(13) 0.0046(8) 0.117(4) Uani 0.291(2) 1 d D U P A 2
H28' H 0.0882 0.6377 0.0098 0.140 Uiso 0.291(2) 1 calc R U P A 2
C29' C 0.0819(12) 0.7625(14) -0.0503(9) 0.141(5) Uani 0.291(2) 1 d D U P A 2
H29' H 0.0550 0.7571 -0.0819 0.169 Uiso 0.291(2) 1 calc R U P A 2
C30' C 0.1018(10) 0.8382(15) -0.0567(9) 0.143(4) Uani 0.291(2) 1 d D U P A 2
C31' C 0.1407(12) 0.8430(14) -0.0104(10) 0.122(4) Uani 0.291(2) 1 d D U P A 2
H31' H 0.1549 0.8965 -0.0151 0.146 Uiso 0.291(2) 1 calc R U P A 2
C32' C 0.1602(11) 0.7715(12) 0.0440(10) 0.098(4) Uani 0.291(2) 1 d D U P A 2
H32' H 0.1872 0.7756 0.0760 0.117 Uiso 0.291(2) 1 calc R U P A 2
C33' C 0.0757(14) 0.9082(16) -0.1182(11) 0.163(5) Uani 0.291(2) 1 d D U P A 2
C34' C 0.161(2) 0.941(3) -0.160(2) 0.185(9) Uani 0.291(2) 1 d D U P A 2
H34D H 0.1877 0.9534 -0.1296 0.277 Uiso 0.291(2) 1 calc R U P A 2
H34E H 0.1454 0.9940 -0.1945 0.277 Uiso 0.291(2) 1 calc R U P A 2
H34F H 0.2064 0.8956 -0.1817 0.277 Uiso 0.291(2) 1 calc R U P A 2
C35' C 0.009(3) 0.988(2) -0.0868(18) 0.193(9) Uani 0.291(2) 1 d D U P A 2
H35D H -0.0477 0.9715 -0.0561 0.290 Uiso 0.291(2) 1 calc R U P A 2
H35E H -0.0062 1.0390 -0.1239 0.290 Uiso 0.291(2) 1 calc R U P A 2
H35F H 0.0405 1.0033 -0.0612 0.290 Uiso 0.291(2) 1 calc R U P A 2
C36' C 0.027(2) 0.872(2) -0.1473(15) 0.166(10) Uani 0.291(2) 1 d D U P A 2
H36D H 0.0678 0.8200 -0.1619 0.249 Uiso 0.291(2) 1 calc R U P A 2
H36E H 0.0080 0.9166 -0.1867 0.249 Uiso 0.291(2) 1 calc R U P A 2
H36F H -0.0284 0.8568 -0.1125 0.249 Uiso 0.291(2) 1 calc R U P A 2
C37' C 0.3480(8) 0.5561(8) -0.0578(6) 0.056(2) Uani 0.291(2) 1 d D U P A 2
C38' C 0.3377(8) 0.5361(9) -0.1112(6) 0.067(3) Uani 0.291(2) 1 d D U P A 2
H38' H 0.3254 0.4810 -0.1041 0.081 Uiso 0.291(2) 1 calc R U P A 2
C39' C 0.3445(9) 0.5935(10) -0.1758(7) 0.066(3) Uani 0.291(2) 1 d D U P A 2
H39' H 0.3368 0.5771 -0.2117 0.079 Uiso 0.291(2) 1 calc R U P A 2
C40' C 0.3623(10) 0.6744(11) -0.1880(8) 0.063(3) Uani 0.291(2) 1 d D U P A 2
C41' C 0.3727(12) 0.6948(16) -0.1344(10) 0.056(3) Uani 0.291(2) 1 d D U P A 2
H41' H 0.3849 0.7499 -0.1414 0.068 Uiso 0.291(2) 1 calc R U P A 2
C42' C 0.3658(11) 0.6368(12) -0.0699(9) 0.055(3) Uani 0.291(2) 1 d D U P A 2
H42' H 0.3735 0.6529 -0.0339 0.066 Uiso 0.291(2) 1 calc R U P A 2
C43' C 0.3752(16) 0.7324(14) -0.2625(10) 0.073(4) Uani 0.291(2) 1 d D U P A 2
C44' C 0.4428(16) 0.6801(14) -0.3122(10) 0.089(6) Uani 0.291(2) 1 d D U P A 2
H44D H 0.4217 0.6281 -0.3066 0.134 Uiso 0.291(2) 1 calc R U P A 2
H44E H 0.5040 0.6619 -0.3032 0.134 Uiso 0.291(2) 1 calc R U P A 2
H44F H 0.4467 0.7163 -0.3590 0.134 Uiso 0.291(2) 1 calc R U P A 2
C45' C 0.4163(17) 0.8102(14) -0.2703(14) 0.077(6) Uani 0.291(2) 1 d D U P A 2
H45D H 0.3979 0.8593 -0.3074 0.116 Uiso 0.291(2) 1 calc R U P A 2
H45E H 0.4839 0.7913 -0.2809 0.116 Uiso 0.291(2) 1 calc R U P A 2
H45F H 0.3930 0.8288 -0.2276 0.116 Uiso 0.291(2) 1 calc R U P A 2
C46' C 0.2822(17) 0.763(3) -0.2758(14) 0.084(7) Uani 0.291(2) 1 d D U P A 2
H46D H 0.2850 0.8058 -0.3202 0.125 Uiso 0.291(2) 1 calc R U P A 2
H46E H 0.2382 0.7912 -0.2399 0.125 Uiso 0.291(2) 1 calc R U P A 2
H46F H 0.2621 0.7134 -0.2759 0.125 Uiso 0.291(2) 1 calc R U P A 2
C47' C 0.4821(9) 0.3637(9) -0.0440(7) 0.055(2) Uani 0.291(2) 1 d D U P A 2
C48' C 0.4990(9) 0.2765(10) -0.0389(8) 0.062(3) Uani 0.291(2) 1 d D U P A 2
H48' H 0.4629 0.2424 -0.0010 0.074 Uiso 0.291(2) 1 calc R U P A 2
C49' C 0.5665(10) 0.2353(11) -0.0865(8) 0.066(3) Uani 0.291(2) 1 d D U P A 2
H49' H 0.5745 0.1742 -0.0798 0.079 Uiso 0.291(2) 1 calc R U P A 2
C50' C 0.6245(11) 0.2805(11) -0.1452(8) 0.066(3) Uani 0.291(2) 1 d D U P A 2
C51' C 0.6062(11) 0.3714(10) -0.1499(9) 0.062(3) Uani 0.291(2) 1 d D U P A 2
H51' H 0.6423 0.4057 -0.1878 0.075 Uiso 0.291(2) 1 calc R U P A 2
C52' C 0.5388(10) 0.4129(11) -0.1025(8) 0.059(3) Uani 0.291(2) 1 d D U P A 2
H52' H 0.5298 0.4739 -0.1084 0.071 Uiso 0.291(2) 1 calc R U P A 2
C53' C 0.7012(14) 0.2287(13) -0.1963(10) 0.080(3) Uani 0.291(2) 1 d D U P A 2
C54' C 0.8013(16) 0.2485(18) -0.2336(13) 0.111(6) Uani 0.291(2) 1 d D U P A 2
H54D H 0.8324 0.2170 -0.2697 0.166 Uiso 0.291(2) 1 calc R U P A 2
H54E H 0.8381 0.2292 -0.2003 0.166 Uiso 0.291(2) 1 calc R U P A 2
H54F H 0.7948 0.3116 -0.2538 0.166 Uiso 0.291(2) 1 calc R U P A 2
C55' C 0.7399(19) 0.1271(15) -0.1662(12) 0.122(6) Uani 0.291(2) 1 d D U P A 2
H55D H 0.7925 0.1037 -0.2007 0.183 Uiso 0.291(2) 1 calc R U P A 2
H55E H 0.6911 0.0959 -0.1539 0.183 Uiso 0.291(2) 1 calc R U P A 2
H55F H 0.7599 0.1191 -0.1255 0.183 Uiso 0.291(2) 1 calc R U P A 2
C56' C 0.6609(17) 0.2279(18) -0.2514(10) 0.104(5) Uani 0.291(2) 1 d D U P A 2
H56D H 0.7105 0.2029 -0.2866 0.156 Uiso 0.291(2) 1 calc R U P A 2
H56E H 0.6313 0.2879 -0.2719 0.156 Uiso 0.291(2) 1 calc R U P A 2
H56F H 0.6149 0.1923 -0.2310 0.156 Uiso 0.291(2) 1 calc R U P A 2
C57' C 0.4857(17) 0.0729(15) 0.1612(10) 0.063(3) Uani 0.291(2) 1 d D U P A 2
C58' C 0.4611(15) -0.0008(15) 0.1620(9) 0.072(3) Uani 0.291(2) 1 d D U P A 2
H58' H 0.4034 -0.0130 0.1897 0.087 Uiso 0.291(2) 1 calc R U P A 2
C59' C 0.5232(16) -0.0569(16) 0.1211(10) 0.081(3) Uani 0.291(2) 1 d D U P A 2
H59' H 0.5061 -0.1071 0.1218 0.097 Uiso 0.291(2) 1 calc R U P A 2
C60' C 0.6082(16) -0.0420(15) 0.0798(12) 0.085(3) Uani 0.291(2) 1 d D U P A 2
C61' C 0.630(2) 0.0334(17) 0.0809(12) 0.073(3) Uani 0.291(2) 1 d D U P A 2
H61' H 0.6874 0.0458 0.0532 0.088 Uiso 0.291(2) 1 calc R U P A 2
C62' C 0.5707(19) 0.0905(18) 0.1204(11) 0.063(3) Uani 0.291(2) 1 d D U P A 2
H62' H 0.5878 0.1407 0.1197 0.076 Uiso 0.291(2) 1 calc R U P A 2
C63' C 0.6873(15) -0.1101(15) 0.0449(12) 0.097(4) Uani 0.291(2) 1 d D U P A 2
C64' C 0.6366(18) -0.1566(17) 0.0246(14) 0.122(6) Uani 0.291(2) 1 d D U P A 2
H64D H 0.6808 -0.1922 -0.0063 0.184 Uiso 0.291(2) 1 calc R U P A 2
H64E H 0.5909 -0.1134 0.0015 0.184 Uiso 0.291(2) 1 calc R U P A 2
H64F H 0.6052 -0.1947 0.0656 0.184 Uiso 0.291(2) 1 calc R U P A 2
C65' C 0.7515(19) -0.1750(16) 0.0875(13) 0.132(7) Uani 0.291(2) 1 d D U P A 2
H65D H 0.8125 -0.1613 0.0699 0.197 Uiso 0.291(2) 1 calc R U P A 2
H65E H 0.7576 -0.2345 0.0849 0.197 Uiso 0.291(2) 1 calc R U P A 2
H65F H 0.7260 -0.1712 0.1351 0.197 Uiso 0.291(2) 1 calc R U P A 2
C66' C 0.7501(19) -0.0673(17) -0.0206(12) 0.110(7) Uani 0.291(2) 1 d D U P A 2
H66D H 0.7878 -0.1112 -0.0464 0.165 Uiso 0.291(2) 1 calc R U P A 2
H66E H 0.7905 -0.0432 -0.0092 0.165 Uiso 0.291(2) 1 calc R U P A 2
H66F H 0.7122 -0.0201 -0.0484 0.165 Uiso 0.291(2) 1 calc R U P A 2
C67' C 0.3516(16) 0.0405(12) 0.3150(8) 0.062(3) Uani 0.291(2) 1 d D U P A 2
C68' C 0.2622(14) 0.0257(11) 0.3421(8) 0.064(3) Uani 0.291(2) 1 d D U P A 2
H68' H 0.2104 0.0673 0.3282 0.077 Uiso 0.291(2) 1 calc R U P A 2
C69' C 0.2534(14) -0.0523(11) 0.3899(8) 0.068(3) Uani 0.291(2) 1 d D U P A 2
H69' H 0.1937 -0.0642 0.4092 0.082 Uiso 0.291(2) 1 calc R U P A 2
C70' C 0.3289(15) -0.1150(12) 0.4112(10) 0.068(3) Uani 0.291(2) 1 d D U P A 2
C71' C 0.4144(16) -0.0955(13) 0.3823(9) 0.067(4) Uani 0.291(2) 1 d D U P A 2
H71' H 0.4664 -0.1367 0.3961 0.081 Uiso 0.291(2) 1 calc R U P A 2
C72' C 0.4278(16) -0.0186(12) 0.3342(9) 0.064(3) Uani 0.291(2) 1 d D U P A 2
H72' H 0.4875 -0.0068 0.3150 0.077 Uiso 0.291(2) 1 calc R U P A 2
C73' C 0.3178(15) -0.2030(15) 0.4615(11) 0.077(4) Uani 0.291(2) 1 d D U P A 2
C74' C 0.2266(14) -0.2189(13) 0.4734(11) 0.095(5) Uani 0.291(2) 1 d D U P A 2
H74D H 0.2213 -0.2263 0.4315 0.143 Uiso 0.291(2) 1 calc R U P A 2
H74E H 0.1782 -0.1688 0.4866 0.143 Uiso 0.291(2) 1 calc R U P A 2
H74F H 0.2194 -0.2720 0.5101 0.143 Uiso 0.291(2) 1 calc R U P A 2
C75' C 0.4006(18) -0.2755(16) 0.4313(15) 0.098(6) Uani 0.291(2) 1 d D U P A 2
H75D H 0.4594 -0.2605 0.4227 0.148 Uiso 0.291(2) 1 calc R U P A 2
H75E H 0.3933 -0.2780 0.3884 0.148 Uiso 0.291(2) 1 calc R U P A 2
H75F H 0.4001 -0.3326 0.4642 0.148 Uiso 0.291(2) 1 calc R U P A 2
C76' C 0.3374(17) -0.2017(13) 0.5256(8) 0.085(4) Uani 0.291(2) 1 d D U P A 2
H76D H 0.2795 -0.1786 0.5565 0.127 Uiso 0.291(2) 1 calc R U P A 2
H76E H 0.3804 -0.1644 0.5134 0.127 Uiso 0.291(2) 1 calc R U P A 2
H76F H 0.3648 -0.2614 0.5483 0.127 Uiso 0.291(2) 1 calc R U P A 2
C77' C 0.0898(11) 0.2282(11) 0.4582(8) 0.069(3) Uani 0.291(2) 1 d D U P A 2
C78' C 0.0998(11) 0.1449(12) 0.4488(11) 0.077(3) Uani 0.291(2) 1 d D U P A 2
H78' H 0.1159 0.1363 0.4042 0.093 Uiso 0.291(2) 1 calc R U P A 2
C79' C 0.0855(12) 0.0758(14) 0.5065(11) 0.086(3) Uani 0.291(2) 1 d D U P A 2
H79' H 0.0918 0.0194 0.5013 0.103 Uiso 0.291(2) 1 calc R U P A 2
C80' C 0.0630(12) 0.0883(12) 0.5687(10) 0.080(3) Uani 0.291(2) 1 d D U P A 2
C81' C 0.0524(12) 0.1670(12) 0.5810(9) 0.081(3) Uani 0.291(2) 1 d D U P A 2
H81' H 0.0362 0.1737 0.6262 0.098 Uiso 0.291(2) 1 calc R U P A 2
C82' C 0.0661(11) 0.2364(12) 0.5249(8) 0.077(3) Uani 0.291(2) 1 d D U P A 2
H82' H 0.0592 0.2919 0.5320 0.092 Uiso 0.291(2) 1 calc R U P A 2
C83' C 0.0450(19) 0.0173(15) 0.6358(12) 0.098(4) Uani 0.291(2) 1 d D U P A 2
C84' C 0.080(2) -0.0666(15) 0.6186(14) 0.130(7) Uani 0.291(2) 1 d D U P A 2
H84D H 0.0434 -0.0706 0.5913 0.195 Uiso 0.291(2) 1 calc R U P A 2
H84E H 0.0758 -0.1137 0.6606 0.195 Uiso 0.291(2) 1 calc R U P A 2
H84F H 0.1448 -0.0722 0.5922 0.195 Uiso 0.291(2) 1 calc R U P A 2
C85' C -0.0634(15) 0.037(2) 0.6542(13) 0.125(6) Uani 0.291(2) 1 d D U P A 2
H85D H -0.0892 0.0994 0.6530 0.187 Uiso 0.291(2) 1 calc R U P A 2
H85E H -0.0862 0.0018 0.7000 0.187 Uiso 0.291(2) 1 calc R U P A 2
H85F H -0.0824 0.0224 0.6209 0.187 Uiso 0.291(2) 1 calc R U P A 2
C86' C 0.063(2) 0.060(2) 0.6810(12) 0.133(6) Uani 0.291(2) 1 d D U P A 2
H86D H 0.0120 0.1097 0.6900 0.200 Uiso 0.291(2) 1 calc R U P A 2
H86E H 0.1208 0.0797 0.6581 0.200 Uiso 0.291(2) 1 calc R U P A 2
H86F H 0.0696 0.0168 0.7243 0.200 Uiso 0.291(2) 1 calc R U P A 2
C87' C -0.0266(9) 0.4271(10) 0.4248(7) 0.065(2) Uani 0.291(2) 1 d D U P A 2
C88' C -0.0967(9) 0.3855(11) 0.4651(7) 0.075(3) Uani 0.291(2) 1 d D U P A 2
H88' H -0.0907 0.3264 0.4662 0.090 Uiso 0.291(2) 1 calc R U P A 2
C89' C -0.1772(10) 0.4307(11) 0.5046(7) 0.078(3) Uani 0.291(2) 1 d D U P A 2
H89' H -0.2238 0.3997 0.5317 0.093 Uiso 0.291(2) 1 calc R U P A 2
C90' C -0.1930(12) 0.5130(12) 0.5069(8) 0.074(3) Uani 0.291(2) 1 d D U P A 2
C91' C -0.1269(14) 0.5562(15) 0.4687(9) 0.074(3) Uani 0.291(2) 1 d D U P A 2
H91' H -0.1355 0.6153 0.4690 0.089 Uiso 0.291(2) 1 calc R U P A 2
C92' C -0.0453(13) 0.5149(12) 0.4283(8) 0.071(3) Uani 0.291(2) 1 d D U P A 2
H92' H 0.0000 0.5476 0.4019 0.085 Uiso 0.291(2) 1 calc R U P A 2
C93' C -0.2853(16) 0.5605(17) 0.5459(14) 0.080(4) Uani 0.291(2) 1 d D U P A 2
C94' C -0.3027(19) 0.498(2) 0.6171(13) 0.095(6) Uani 0.291(2) 1 d D U P A 2
H94D H -0.3565 0.5270 0.6477 0.142 Uiso 0.291(2) 1 calc R U P A 2
H94E H -0.2483 0.4820 0.6348 0.142 Uiso 0.291(2) 1 calc R U P A 2
H94F H -0.3145 0.4451 0.6142 0.142 Uiso 0.291(2) 1 calc R U P A 2
C95' C -0.360(2) 0.586(2) 0.5097(18) 0.078(5) Uani 0.291(2) 1 d D U P A 2
H95D H -0.3643 0.5347 0.4997 0.118 Uiso 0.291(2) 1 calc R U P A 2
H95E H -0.3443 0.6303 0.4668 0.118 Uiso 0.291(2) 1 calc R U P A 2
H95F H -0.4186 0.6109 0.5387 0.118 Uiso 0.291(2) 1 calc R U P A 2
C96' C -0.281(3) 0.646(2) 0.556(2) 0.084(6) Uani 0.291(2) 1 d D U P A 2
H96D H -0.2614 0.6856 0.5117 0.126 Uiso 0.291(2) 1 calc R U P A 2
H96E H -0.2364 0.6332 0.5829 0.126 Uiso 0.291(2) 1 calc R U P A 2
H96F H -0.3421 0.6740 0.5807 0.126 Uiso 0.291(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 1.682(5) . ?
Re1 N2 1.948(5) . ?
Re1 N1 1.960(5) . ?
Re1 N6 1.986(6) . ?
Re1 N4 2.013(4) . ?
N1 C4 1.380(8) . ?
N1 C1 1.381(8) . ?
C1 N7 1.294(10) . ?
C1 C2 1.479(10) . ?
C2 C3 1.406(10) . ?
C2 C17 1.482(9) . ?
C3 C4 1.402(9) . ?
C3 C27 1.505(9) . ?
C4 C5 1.522(9) . ?
C5 N2 1.368(9) . ?
C5 C6 1.420(10) . ?
C6 C7 1.422(9) . ?
C6 C37 1.484(8) . ?
C7 C8 1.421(9) . ?
C7 C47 1.451(9) . ?
C8 N3 1.343(8) . ?
C8 N2 1.353(9) . ?
N3 C9 1.342(7) . ?
C9 N4 1.393(7) . ?
C9 C10 1.427(7) . ?
C10 C11 1.379(8) . ?
C10 C57 1.485(7) . ?
C11 C12 1.453(8) . ?
C11 C67 1.469(8) . ?
C12 N5 1.327(10) . ?
C12 N4 1.389(8) . ?
N5 C13 1.338(10) . ?
C13 N6 1.380(10) . ?
C13 C14 1.457(10) . ?
C14 C15 1.372(10) . ?
C14 C77 1.465(11) . ?
C15 C16 1.427(11) . ?
C15 C87 1.508(10) . ?
C16 N7 1.299(10) . ?
C16 N6 1.407(9) . ?
C17 C18 1.353(11) . ?
C17 C22 1.393(9) . ?
C18 C19 1.408(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.344(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(12) . ?
C20 C23 1.605(12) . ?
C21 C22 1.385(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C26 1.498(13) . ?
C23 C25 1.584(14) . ?
C23 C24 1.585(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.330(10) . ?
C27 C32 1.380(10) . ?
C28 C29 1.400(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.345(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(11) . ?
C30 C33 1.521(11) . ?
C31 C32 1.399(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C36 1.487(14) . ?
C33 C34 1.520(14) . ?
C33 C35 1.550(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.347(9) . ?
C37 C42 1.391(11) . ?
C38 C39 1.394(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(10) . ?
C40 C43 1.559(10) . ?
C41 C42 1.398(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C46 1.489(12) . ?
C43 C44 1.491(12) . ?
C43 C45 1.572(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.369(11) . ?
C47 C52 1.466(11) . ?
C48 C49 1.386(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.428(13) . ?
C50 C53 1.586(14) . ?
C51 C52 1.378(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C56 1.504(15) . ?
C53 C55 1.526(17) . ?
C53 C54 1.617(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.388(8) . ?
C57 C58 1.398(10) . ?
C58 C59 1.398(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.403(10) . ?
C60 C63 1.548(9) . ?
C61 C62 1.392(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C66 1.508(12) . ?
C63 C64 1.520(11) . ?
C63 C65 1.535(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.392(9) . ?
C67 C72 1.400(8) . ?
C68 C69 1.391(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(10) . ?
C70 C73 1.525(9) . ?
C71 C72 1.389(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.472(12) . ?
C73 C76 1.507(12) . ?
C73 C75 1.570(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C82 1.398(11) . ?
C77 C78 1.415(11) . ?
C78 C79 1.389(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.389(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.384(13) . ?
C80 C83 1.533(13) . ?
C81 C82 1.391(11) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.497(13) . ?
C83 C86 1.518(15) . ?
C83 C85 1.560(13) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C92 1.378(12) . ?
C87 C88 1.391(11) . ?
C88 C89 1.396(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.370(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.363(12) . ?
C90 C93 1.529(10) . ?
C91 C92 1.389(9) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C95 1.508(13) . ?
C93 C94 1.520(13) . ?
C93 C96 1.549(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Re1' O1' 1.665(13) . ?
Re1' N2' 1.917(11) . ?
Re1' N1' 1.999(12) . ?
Re1' N6' 2.002(12) . ?
Re1' N4' 2.004(12) . ?
N1' C4' 1.405(17) . ?
N1' C1' 1.425(17) . ?
C1' N7' 1.324(15) . ?
C1' C2' 1.465(16) . ?
C2' C3' 1.450(15) . ?
C2' C17' 1.485(15) . ?
C3' C4' 1.362(14) . ?
C3' C27' 1.499(15) . ?
C4' C5' 1.500(15) . ?
C5' N2' 1.384(15) . ?
C5' C6' 1.420(14) . ?
C6' C7' 1.411(15) . ?
C6' C37' 1.490(14) . ?
C7' C8' 1.443(16) . ?
C7' C47' 1.447(14) . ?
C8' N3' 1.350(18) . ?
C8' N2' 1.376(16) . ?
N3' C9' 1.340(18) . ?
C9' N4' 1.382(18) . ?
C9' C10' 1.429(18) . ?
C10' C11' 1.374(18) . ?
C10' C57' 1.484(17) . ?
C11' C12' 1.438(18) . ?
C11' C67' 1.458(17) . ?
C12' N5' 1.320(18) . ?
C12' N4' 1.366(17) . ?
N5' C13' 1.339(18) . ?
C13' N6' 1.386(17) . ?
C13' C14' 1.437(17) . ?
C14' C15' 1.357(16) . ?
C14' C77' 1.458(16) . ?
C15' C16' 1.433(15) . ?
C15' C87' 1.498(15) . ?
C16' N7' 1.328(14) . ?
C16' N6' 1.419(16) . ?
C17' C18' 1.357(17) . ?
C17' C22' 1.360(17) . ?
C18' C19' 1.405(16) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.356(18) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.360(18) . ?
C20' C23' 1.613(19) . ?
C21' C22' 1.389(17) . ?
C21' H21' 0.9500 . ?
C22' H22' 0.9500 . ?
C23' C26' 1.50(2) . ?
C23' C25' 1.57(2) . ?
C23' C24' 1.60(2) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' C28' 1.317(18) . ?
C27' C32' 1.342(19) . ?
C28' C29' 1.407(18) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.35(2) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.37(2) . ?
C30' C33' 1.520(19) . ?
C31' C32' 1.403(19) . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
C33' C36' 1.49(2) . ?
C33' C34' 1.50(2) . ?
C33' C35' 1.60(2) . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' C38' 1.361(16) . ?
C37' C42' 1.382(18) . ?
C38' C39' 1.393(15) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.384(17) . ?
C39' H39' 0.9500 . ?
C40' C41' 1.369(19) . ?
C40' C43' 1.556(17) . ?
C41' C42' 1.396(18) . ?
C41' H41' 0.9500 . ?
C42' H42' 0.9500 . ?
C43' C46' 1.48(2) . ?
C43' C44' 1.51(2) . ?
C43' C45' 1.56(2) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' C48' 1.363(17) . ?
C47' C52' 1.445(16) . ?
C48' C49' 1.381(15) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.427(18) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.421(17) . ?
C50' C53' 1.574(18) . ?
C51' C52' 1.382(16) . ?
C51' H51' 0.9500 . ?
C52' H52' 0.9500 . ?
C53' C56' 1.52(2) . ?
C53' C55' 1.59(2) . ?
C53' C54' 1.60(2) . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' C58' 1.39(2) . ?
C57' C62' 1.397(19) . ?
C58' C59' 1.407(19) . ?
C58' H58' 0.9500 . ?
C59' C60' 1.39(2) . ?
C59' H59' 0.9500 . ?
C60' C61' 1.41(2) . ?
C60' C63' 1.559(19) . ?
C61' C62' 1.387(19) . ?
C61' H61' 0.9500 . ?
C62' H62' 0.9500 . ?
C63' C64' 1.51(2) . ?
C63' C65' 1.52(2) . ?
C63' C66' 1.52(2) . ?
C64' H64D 0.9800 . ?
C64' H64E 0.9800 . ?
C64' H64F 0.9800 . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67' C72' 1.376(19) . ?
C67' C68' 1.404(18) . ?
C68' C69' 1.378(16) . ?
C68' H68' 0.9500 . ?
C69' C70' 1.408(18) . ?
C69' H69' 0.9500 . ?
C70' C71' 1.378(19) . ?
C70' C73' 1.529(19) . ?
C71' C72' 1.380(17) . ?
C71' H71' 0.9500 . ?
C72' H72' 0.9500 . ?
C73' C74' 1.47(2) . ?
C73' C76' 1.51(2) . ?
C73' C75' 1.59(2) . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77' C82' 1.393(17) . ?
C77' C78' 1.415(19) . ?
C78' C79' 1.396(19) . ?
C78' H78' 0.9500 . ?
C79' C80' 1.33(2) . ?
C79' H79' 0.9500 . ?
C80' C81' 1.367(19) . ?
C80' C83' 1.539(19) . ?
C81' C82' 1.378(17) . ?
C81' H81' 0.9500 . ?
C82' H82' 0.9500 . ?
C83' C84' 1.45(2) . ?
C83' C86' 1.51(2) . ?
C83' C85' 1.57(2) . ?
C84' H84D 0.9800 . ?
C84' H84E 0.9800 . ?
C84' H84F 0.9800 . ?
C85' H85D 0.9800 . ?
C85' H85E 0.9800 . ?
C85' H85F 0.9800 . ?
C86' H86D 0.9800 . ?
C86' H86E 0.9800 . ?
C86' H86F 0.9800 . ?
C87' C88' 1.381(16) . ?
C87' C92' 1.416(18) . ?
C88' C89' 1.409(16) . ?
C88' H88' 0.9500 . ?
C89' C90' 1.325(18) . ?
C89' H89' 0.9500 . ?
C90' C91' 1.340(19) . ?
C90' C93' 1.526(18) . ?
C91' C92' 1.401(18) . ?
C91' H91' 0.9500 . ?
C92' H92' 0.9500 . ?
C93' C95' 1.49(2) . ?
C93' C94' 1.53(2) . ?
C93' C96' 1.54(2) . ?
C94' H94D 0.9800 . ?
C94' H94E 0.9800 . ?
C94' H94F 0.9800 . ?
C95' H95D 0.9800 . ?
C95' H95E 0.9800 . ?
C95' H95F 0.9800 . ?
C96' H96D 0.9800 . ?
C96' H96E 0.9800 . ?
C96' H96F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Re1 N2 113.9(5) . . ?
O1 Re1 N1 113.3(3) . . ?
N2 Re1 N1 76.8(4) . . ?
O1 Re1 N6 110.0(5) . . ?
N2 Re1 N6 135.9(6) . . ?
N1 Re1 N6 81.8(4) . . ?
O1 Re1 N4 110.9(3) . . ?
N2 Re1 N4 84.6(3) . . ?
N1 Re1 N4 135.8(3) . . ?
N6 Re1 N4 84.7(3) . . ?
C4 N1 C1 111.6(5) . . ?
C4 N1 Re1 119.1(5) . . ?
C1 N1 Re1 128.7(5) . . ?
N7 C1 N1 129.3(7) . . ?
N7 C1 C2 126.3(7) . . ?
N1 C1 C2 104.4(6) . . ?
C3 C2 C1 107.9(6) . . ?
C3 C2 C17 130.0(6) . . ?
C1 C2 C17 122.0(6) . . ?
C4 C3 C2 107.5(6) . . ?
C4 C3 C27 127.9(6) . . ?
C2 C3 C27 124.6(6) . . ?
N1 C4 C3 108.4(5) . . ?
N1 C4 C5 108.5(5) . . ?
C3 C4 C5 142.6(6) . . ?
N2 C5 C6 105.9(6) . . ?
N2 C5 C4 110.0(6) . . ?
C6 C5 C4 143.8(7) . . ?
C5 C6 C7 108.4(6) . . ?
C5 C6 C37 128.0(6) . . ?
C7 C6 C37 123.6(6) . . ?
C8 C7 C6 105.7(6) . . ?
C8 C7 C47 122.1(6) . . ?
C6 C7 C47 132.0(6) . . ?
N3 C8 N2 126.5(6) . . ?
N3 C8 C7 125.2(6) . . ?
N2 C8 C7 107.9(6) . . ?
C8 N2 C5 112.0(6) . . ?
C8 N2 Re1 127.8(6) . . ?
C5 N2 Re1 119.4(5) . . ?
C9 N3 C8 121.5(5) . . ?
N3 C9 N4 125.5(5) . . ?
N3 C9 C10 125.7(5) . . ?
N4 C9 C10 108.6(5) . . ?
C11 C10 C9 108.7(5) . . ?
C11 C10 C57 129.4(5) . . ?
C9 C10 C57 121.7(5) . . ?
C10 C11 C12 106.1(5) . . ?
C10 C11 C67 130.2(5) . . ?
C12 C11 C67 123.7(5) . . ?
N5 C12 N4 126.0(6) . . ?
N5 C12 C11 124.8(7) . . ?
N4 C12 C11 109.1(6) . . ?
C12 N4 C9 107.3(5) . . ?
C12 N4 Re1 126.6(5) . . ?
C9 N4 Re1 125.3(5) . . ?
C12 N5 C13 122.2(9) . . ?
N5 C13 N6 126.6(8) . . ?
N5 C13 C14 122.7(8) . . ?
N6 C13 C14 110.6(7) . . ?
C15 C14 C13 105.8(8) . . ?
C15 C14 C77 129.8(8) . . ?
C13 C14 C77 124.3(8) . . ?
C14 C15 C16 108.3(7) . . ?
C14 C15 C87 128.3(8) . . ?
C16 C15 C87 123.4(8) . . ?
N7 C16 N6 128.5(9) . . ?
N7 C16 C15 121.7(8) . . ?
N6 C16 C15 109.7(7) . . ?
C13 N6 C16 105.3(6) . . ?
C13 N6 Re1 127.1(6) . . ?
C16 N6 Re1 127.0(6) . . ?
C1 N7 C16 117.2(8) . . ?
C18 C17 C22 116.5(7) . . ?
C18 C17 C2 121.5(7) . . ?
C22 C17 C2 121.5(7) . . ?
C17 C18 C19 122.7(8) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 120.8(8) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 117.1(8) . . ?
C19 C20 C23 116.9(8) . . ?
C21 C20 C23 125.3(8) . . ?
C20 C21 C22 122.8(7) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C17 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C26 C23 C25 105.4(10) . . ?
C26 C23 C24 108.2(10) . . ?
C25 C23 C24 104.5(10) . . ?
C26 C23 C20 109.9(9) . . ?
C25 C23 C20 112.6(8) . . ?
C24 C23 C20 115.7(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.0(6) . . ?
C28 C27 C3 120.1(6) . . ?
C32 C27 C3 120.0(6) . . ?
C27 C28 C29 121.0(7) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 123.2(7) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C29 C30 C31 115.1(7) . . ?
C29 C30 C33 119.7(8) . . ?
C31 C30 C33 124.6(8) . . ?
C30 C31 C32 122.6(8) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C27 C32 C31 119.1(7) . . ?
C27 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C36 C33 C34 110.4(11) . . ?
C36 C33 C30 109.4(9) . . ?
C34 C33 C30 110.5(8) . . ?
C36 C33 C35 113.2(11) . . ?
C34 C33 C35 104.5(11) . . ?
C30 C33 C35 108.7(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 117.5(6) . . ?
C38 C37 C6 122.0(6) . . ?
C42 C37 C6 120.1(6) . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 122.4(6) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 116.0(6) . . ?
C39 C40 C43 124.2(7) . . ?
C41 C40 C43 119.8(7) . . ?
C40 C41 C42 121.6(7) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C41 121.0(7) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C46 C43 C44 113.7(8) . . ?
C46 C43 C40 106.4(7) . . ?
C44 C43 C40 110.9(8) . . ?
C46 C43 C45 107.4(10) . . ?
C44 C43 C45 108.5(9) . . ?
C40 C43 C45 109.8(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C7 122.7(7) . . ?
C48 C47 C52 118.5(7) . . ?
C7 C47 C52 118.4(7) . . ?
C47 C48 C49 119.8(9) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 123.6(9) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 117.6(9) . . ?
C49 C50 C53 129.2(9) . . ?
C51 C50 C53 113.0(10) . . ?
C52 C51 C50 119.8(9) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C47 120.6(8) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C56 C53 C55 113.1(14) . . ?
C56 C53 C50 109.2(11) . . ?
C55 C53 C50 114.1(12) . . ?
C56 C53 C54 105.2(14) . . ?
C55 C53 C54 99.3(14) . . ?
C50 C53 C54 115.4(11) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118.1(5) . . ?
C62 C57 C10 121.2(5) . . ?
C58 C57 C10 120.7(5) . . ?
C59 C58 C57 119.9(7) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 122.8(8) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C61 116.9(6) . . ?
C59 C60 C63 122.8(7) . . ?
C61 C60 C63 120.3(6) . . ?
C62 C61 C60 121.5(6) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C57 C62 C61 120.8(6) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C66 C63 C64 111.7(9) . . ?
C66 C63 C65 107.4(9) . . ?
C64 C63 C65 108.2(8) . . ?
C66 C63 C60 112.3(7) . . ?
C64 C63 C60 107.7(7) . . ?
C65 C63 C60 109.6(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 117.4(5) . . ?
C68 C67 C11 121.6(5) . . ?
C72 C67 C11 121.0(5) . . ?
C69 C68 C67 120.3(6) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 122.6(6) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C71 C70 C69 116.7(6) . . ?
C71 C70 C73 122.1(6) . . ?
C69 C70 C73 121.2(6) . . ?
C70 C71 C72 121.9(6) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C67 121.2(6) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C74 C73 C76 116.4(9) . . ?
C74 C73 C70 106.9(6) . . ?
C76 C73 C70 108.1(7) . . ?
C74 C73 C75 110.6(8) . . ?
C76 C73 C75 107.0(8) . . ?
C70 C73 C75 107.5(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C77 C78 116.4(8) . . ?
C82 C77 C14 123.1(9) . . ?
C78 C77 C14 120.3(9) . . ?
C79 C78 C77 120.8(8) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C80 C79 C78 121.8(9) . . ?
C80 C79 H79 119.1 . . ?
C78 C79 H79 119.1 . . ?
C81 C80 C79 117.8(9) . . ?
C81 C80 C83 120.1(10) . . ?
C79 C80 C83 121.3(10) . . ?
C80 C81 C82 121.0(9) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C77 122.1(9) . . ?
C81 C82 H82 119.0 . . ?
C77 C82 H82 119.0 . . ?
C84 C83 C86 114.5(10) . . ?
C84 C83 C80 110.5(8) . . ?
C86 C83 C80 108.8(9) . . ?
C84 C83 C85 109.1(9) . . ?
C86 C83 C85 105.8(9) . . ?
C80 C83 C85 107.8(8) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C87 C88 117.0(7) . . ?
C92 C87 C15 121.9(11) . . ?
C88 C87 C15 121.1(10) . . ?
C87 C88 C89 120.9(8) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C90 C89 C88 121.7(8) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C91 C90 C89 117.1(8) . . ?
C91 C90 C93 122.1(9) . . ?
C89 C90 C93 120.8(8) . . ?
C90 C91 C92 122.4(9) . . ?
C90 C91 H91 118.8 . . ?
C92 C91 H91 118.8 . . ?
C87 C92 C91 121.0(8) . . ?
C87 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C95 C93 C94 112.4(10) . . ?
C95 C93 C90 108.8(8) . . ?
C94 C93 C90 110.5(8) . . ?
C95 C93 C96 107.1(9) . . ?
C94 C93 C96 106.6(9) . . ?
C90 C93 C96 111.4(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O1' Re1' N2' 116.8(8) . . ?
O1' Re1' N1' 108.7(13) . . ?
N2' Re1' N1' 74.4(7) . . ?
O1' Re1' N6' 107.6(8) . . ?
N2' Re1' N6' 134.1(9) . . ?
N1' Re1' N6' 81.3(8) . . ?
O1' Re1' N4' 115.9(12) . . ?
N2' Re1' N4' 85.1(8) . . ?
N1' Re1' N4' 135.4(15) . . ?
N6' Re1' N4' 85.8(9) . . ?
C4' N1' C1' 107.1(11) . . ?
C4' N1' Re1' 120.7(10) . . ?
C1' N1' Re1' 132.1(12) . . ?
N7' C1' N1' 124.0(14) . . ?
N7' C1' C2' 128.5(14) . . ?
N1' C1' C2' 107.4(12) . . ?
C3' C2' C1' 104.9(11) . . ?
C3' C2' C17' 135.0(12) . . ?
C1' C2' C17' 120.1(13) . . ?
C4' C3' C2' 109.2(11) . . ?
C4' C3' C27' 136.9(9) . . ?
C2' C3' C27' 113.9(8) . . ?
C3' C4' N1' 110.3(12) . . ?
C3' C4' C5' 140.5(14) . . ?
N1' C4' C5' 109.1(12) . . ?
N2' C5' C6' 111.0(10) . . ?
N2' C5' C4' 107.1(11) . . ?
C6' C5' C4' 141.4(12) . . ?
C7' C6' C5' 106.5(10) . . ?
C7' C6' C37' 124.3(12) . . ?
C5' C6' C37' 129.2(11) . . ?
C6' C7' C8' 105.6(11) . . ?
C6' C7' C47' 131.2(12) . . ?
C8' C7' C47' 123.2(12) . . ?
N3' C8' N2' 124.6(15) . . ?
N3' C8' C7' 124.6(16) . . ?
N2' C8' C7' 110.7(12) . . ?
C8' N2' C5' 105.9(11) . . ?
C8' N2' Re1' 128.4(11) . . ?
C5' N2' Re1' 125.5(10) . . ?
C9' N3' C8' 122(2) . . ?
N3' C9' N4' 125(2) . . ?
N3' C9' C10' 129(2) . . ?
N4' C9' C10' 105.1(15) . . ?
C11' C10' C9' 109.3(15) . . ?
C11' C10' C57' 127.8(18) . . ?
C9' C10' C57' 122.6(17) . . ?
C10' C11' C12' 107.5(14) . . ?
C10' C11' C67' 131.2(18) . . ?
C12' C11' C67' 121.3(16) . . ?
N5' C12' N4' 130.2(18) . . ?
N5' C12' C11' 123.5(17) . . ?
N4' C12' C11' 106.2(13) . . ?
C12' N4' C9' 111.9(14) . . ?
C12' N4' Re1' 122.6(14) . . ?
C9' N4' Re1' 123.7(16) . . ?
C12' N5' C13' 121.1(18) . . ?
N5' C13' N6' 124.6(15) . . ?
N5' C13' C14' 122.8(15) . . ?
N6' C13' C14' 112.6(13) . . ?
C15' C14' C13' 105.0(12) . . ?
C15' C14' C77' 130.8(13) . . ?
C13' C14' C77' 124.2(13) . . ?
C14' C15' C16' 109.3(11) . . ?
C14' C15' C87' 126.7(12) . . ?
C16' C15' C87' 124.0(12) . . ?
N7' C16' N6' 125.6(12) . . ?
N7' C16' C15' 125.0(12) . . ?
N6' C16' C15' 109.2(11) . . ?
C13' N6' C16' 103.5(11) . . ?
C13' N6' Re1' 125.9(11) . . ?
C16' N6' Re1' 130.1(11) . . ?
C1' N7' C16' 122.0(11) . . ?
C18' C17' C22' 117.4(13) . . ?
C18' C17' C2' 120.6(13) . . ?
C22' C17' C2' 121.2(13) . . ?
C17' C18' C19' 122.2(15) . . ?
C17' C18' H18' 118.9 . . ?
C19' C18' H18' 118.9 . . ?
C20' C19' C18' 119.9(15) . . ?
C20' C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C19' C20' C21' 117.6(14) . . ?
C19' C20' C23' 114.4(14) . . ?
C21' C20' C23' 125.6(14) . . ?
C20' C21' C22' 122.4(15) . . ?
C20' C21' H21' 118.8 . . ?
C22' C21' H21' 118.8 . . ?
C17' C22' C21' 120.4(15) . . ?
C17' C22' H22' 119.8 . . ?
C21' C22' H22' 119.8 . . ?
C26' C23' C25' 109.0(19) . . ?
C26' C23' C24' 106.0(18) . . ?
C25' C23' C24' 103.9(18) . . ?
C26' C23' C20' 109.5(16) . . ?
C25' C23' C20' 104.9(15) . . ?
C24' C23' C20' 122.8(18) . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23' C26' H26D 109.5 . . ?
C23' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28' C27' C32' 121.1(15) . . ?
C28' C27' C3' 121.0(16) . . ?
C32' C27' C3' 117.9(15) . . ?
C27' C28' C29' 122.4(19) . . ?
C27' C28' H28' 118.8 . . ?
C29' C28' H28' 118.8 . . ?
C30' C29' C28' 118.0(19) . . ?
C30' C29' H29' 121.0 . . ?
C28' C29' H29' 121.0 . . ?
C29' C30' C31' 119.1(17) . . ?
C29' C30' C33' 111.5(17) . . ?
C31' C30' C33' 129.3(19) . . ?
C30' C31' C32' 122(2) . . ?
C30' C31' H31' 119.0 . . ?
C32' C31' H31' 119.0 . . ?
C27' C32' C31' 117.5(19) . . ?
C27' C32' H32' 121.3 . . ?
C31' C32' H32' 121.3 . . ?
C36' C33' C34' 122(2) . . ?
C36' C33' C30' 107.7(18) . . ?
C34' C33' C30' 105.9(19) . . ?
C36' C33' C35' 112(2) . . ?
C34' C33' C35' 104(2) . . ?
C30' C33' C35' 103.9(16) . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C33' C35' H35D 109.5 . . ?
C33' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C33' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C33' C36' H36D 109.5 . . ?
C33' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C33' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C38' C37' C42' 117.3(12) . . ?
C38' C37' C6' 120.4(12) . . ?
C42' C37' C6' 121.3(13) . . ?
C37' C38' C39' 122.5(14) . . ?
C37' C38' H38' 118.8 . . ?
C39' C38' H38' 118.8 . . ?
C40' C39' C38' 120.3(13) . . ?
C40' C39' H39' 119.9 . . ?
C38' C39' H39' 119.9 . . ?
C41' C40' C39' 117.5(14) . . ?
C41' C40' C43' 125.1(16) . . ?
C39' C40' C43' 117.3(14) . . ?
C40' C41' C42' 121.8(19) . . ?
C40' C41' H41' 119.1 . . ?
C42' C41' H41' 119.1 . . ?
C37' C42' C41' 120.7(17) . . ?
C37' C42' H42' 119.7 . . ?
C41' C42' H42' 119.7 . . ?
C46' C43' C44' 111.0(19) . . ?
C46' C43' C40' 106.1(16) . . ?
C44' C43' C40' 110.6(15) . . ?
C46' C43' C45' 112(2) . . ?
C44' C43' C45' 106.9(17) . . ?
C40' C43' C45' 110.3(17) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' H45D 109.5 . . ?
C43' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C43' C46' H46D 109.5 . . ?
C43' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C43' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C48' C47' C52' 116.5(12) . . ?
C48' C47' C7' 121.3(12) . . ?
C52' C47' C7' 122.0(13) . . ?
C47' C48' C49' 122.9(13) . . ?
C47' C48' H48' 118.5 . . ?
C49' C48' H48' 118.5 . . ?
C48' C49' C50' 122.9(14) . . ?
C48' C49' H49' 118.5 . . ?
C50' C49' H49' 118.5 . . ?
C51' C50' C49' 113.6(12) . . ?
C51' C50' C53' 126.4(14) . . ?
C49' C50' C53' 119.9(13) . . ?
C52' C51' C50' 123.7(14) . . ?
C52' C51' H51' 118.2 . . ?
C50' C51' H51' 118.2 . . ?
C51' C52' C47' 120.3(14) . . ?
C51' C52' H52' 119.8 . . ?
C47' C52' H52' 119.8 . . ?
C56' C53' C50' 109.5(15) . . ?
C56' C53' C55' 102.3(18) . . ?
C50' C53' C55' 116.8(15) . . ?
C56' C53' C54' 107.2(17) . . ?
C50' C53' C54' 123.9(17) . . ?
C55' C53' C54' 94.5(16) . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C53' C55' H55D 109.5 . . ?
C53' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C53' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C53' C56' H56D 109.5 . . ?
C53' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C53' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C58' C57' C62' 120.3(17) . . ?
C58' C57' C10' 122(2) . . ?
C62' C57' C10' 117(2) . . ?
C57' C58' C59' 118.9(18) . . ?
C57' C58' H58' 120.5 . . ?
C59' C58' H58' 120.5 . . ?
C60' C59' C58' 122.8(19) . . ?
C60' C59' H59' 118.6 . . ?
C58' C59' H59' 118.6 . . ?
C59' C60' C61' 116.0(17) . . ?
C59' C60' C63' 124.9(18) . . ?
C61' C60' C63' 117.9(18) . . ?
C62' C61' C60' 123(2) . . ?
C62' C61' H61' 118.4 . . ?
C60' C61' H61' 118.4 . . ?
C61' C62' C57' 119(2) . . ?
C61' C62' H62' 120.6 . . ?
C57' C62' H62' 120.6 . . ?
C64' C63' C65' 110.9(19) . . ?
C64' C63' C66' 107.0(19) . . ?
C65' C63' C66' 105.6(18) . . ?
C64' C63' C60' 103.6(17) . . ?
C65' C63' C60' 116.7(18) . . ?
C66' C63' C60' 112.8(17) . . ?
C63' C64' H64D 109.5 . . ?
C63' C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
C63' C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C63' C65' H65D 109.5 . . ?
C63' C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
C63' C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C63' C66' H66D 109.5 . . ?
C63' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C63' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C72' C67' C68' 123.0(16) . . ?
C72' C67' C11' 119(2) . . ?
C68' C67' C11' 118(2) . . ?
C69' C68' C67' 116.5(16) . . ?
C69' C68' H68' 121.8 . . ?
C67' C68' H68' 121.8 . . ?
C68' C69' C70' 122.8(16) . . ?
C68' C69' H69' 118.6 . . ?
C70' C69' H69' 118.6 . . ?
C71' C70' C69' 117.1(16) . . ?
C71' C70' C73' 121.2(16) . . ?
C69' C70' C73' 121.6(16) . . ?
C70' C71' C72' 122.9(18) . . ?
C70' C71' H71' 118.6 . . ?
C72' C71' H71' 118.6 . . ?
C67' C72' C71' 117.7(18) . . ?
C67' C72' H72' 121.2 . . ?
C71' C72' H72' 121.2 . . ?
C74' C73' C76' 113.5(18) . . ?
C74' C73' C70' 112.2(16) . . ?
C76' C73' C70' 105.8(16) . . ?
C74' C73' C75' 112.9(19) . . ?
C76' C73' C75' 105.3(18) . . ?
C70' C73' C75' 106.5(17) . . ?
C73' C74' H74D 109.5 . . ?
C73' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C73' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C73' C75' H75D 109.5 . . ?
C73' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C73' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C73' C76' H76D 109.5 . . ?
C73' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C73' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
C82' C77' C78' 117.9(14) . . ?
C82' C77' C14' 123.0(15) . . ?
C78' C77' C14' 119.0(14) . . ?
C79' C78' C77' 118.5(17) . . ?
C79' C78' H78' 120.7 . . ?
C77' C78' H78' 120.7 . . ?
C80' C79' C78' 120.4(18) . . ?
C80' C79' H79' 119.8 . . ?
C78' C79' H79' 119.8 . . ?
C79' C80' C81' 123.7(16) . . ?
C79' C80' C83' 125.0(16) . . ?
C81' C80' C83' 111.3(15) . . ?
C80' C81' C82' 117.0(16) . . ?
C80' C81' H81' 121.5 . . ?
C82' C81' H81' 121.5 . . ?
C81' C82' C77' 122.4(16) . . ?
C81' C82' H82' 118.8 . . ?
C77' C82' H82' 118.8 . . ?
C84' C83' C86' 136(2) . . ?
C84' C83' C80' 107.3(17) . . ?
C86' C83' C80' 97.7(16) . . ?
C84' C83' C85' 107(2) . . ?
C86' C83' C85' 103.6(19) . . ?
C80' C83' C85' 100.0(16) . . ?
C83' C84' H84D 109.5 . . ?
C83' C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C83' C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C83' C85' H85D 109.5 . . ?
C83' C85' H85E 109.5 . . ?
H85D C85' H85E 109.5 . . ?
C83' C85' H85F 109.5 . . ?
H85D C85' H85F 109.5 . . ?
H85E C85' H85F 109.5 . . ?
C83' C86' H86D 109.5 . . ?
C83' C86' H86E 109.5 . . ?
H86D C86' H86E 109.5 . . ?
C83' C86' H86F 109.5 . . ?
H86D C86' H86F 109.5 . . ?
H86E C86' H86F 109.5 . . ?
C88' C87' C92' 113.6(12) . . ?
C88' C87' C15' 124.2(13) . . ?
C92' C87' C15' 122.2(13) . . ?
C87' C88' C89' 120.1(14) . . ?
C87' C88' H88' 119.9 . . ?
C89' C88' H88' 119.9 . . ?
C90' C89' C88' 125.1(15) . . ?
C90' C89' H89' 117.5 . . ?
C88' C89' H89' 117.5 . . ?
C89' C90' C91' 117.1(15) . . ?
C89' C90' C93' 122.3(16) . . ?
C91' C90' C93' 120.4(17) . . ?
C90' C91' C92' 120.6(18) . . ?
C90' C91' H91' 119.7 . . ?
C92' C91' H91' 119.7 . . ?
C91' C92' C87' 123.6(16) . . ?
C91' C92' H92' 118.2 . . ?
C87' C92' H92' 118.2 . . ?
C95' C93' C90' 112(2) . . ?
C95' C93' C94' 116(2) . . ?
C90' C93' C94' 103.9(16) . . ?
C95' C93' C96' 105(2) . . ?
C90' C93' C96' 113.2(19) . . ?
C94' C93' C96' 106(2) . . ?
C93' C94' H94D 109.5 . . ?
C93' C94' H94E 109.5 . . ?
H94D C94' H94E 109.5 . . ?
C93' C94' H94F 109.5 . . ?
H94D C94' H94F 109.5 . . ?
H94E C94' H94F 109.5 . . ?
C93' C95' H95D 109.5 . . ?
C93' C95' H95E 109.5 . . ?
H95D C95' H95E 109.5 . . ?
C93' C95' H95F 109.5 . . ?
H95D C95' H95F 109.5 . . ?
H95E C95' H95F 109.5 . . ?
C93' C96' H96D 109.5 . . ?
C93' C96' H96E 109.5 . . ?
H96D C96' H96E 109.5 . . ?
C93' C96' H96F 109.5 . . ?
H96D C96' H96F 109.5 . . ?
H96E C96' H96F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N7 174.1(12) . . . . ?
Re1 N1 C1 N7 -15.1(16) . . . . ?
C4 N1 C1 C2 -5.0(9) . . . . ?
Re1 N1 C1 C2 165.8(6) . . . . ?
N7 C1 C2 C3 -175.9(11) . . . . ?
N1 C1 C2 C3 3.2(9) . . . . ?
N7 C1 C2 C17 6.4(15) . . . . ?
N1 C1 C2 C17 -174.4(7) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C17 C2 C3 C4 177.0(7) . . . . ?
C1 C2 C3 C27 178.5(7) . . . . ?
C17 C2 C3 C27 -4.0(12) . . . . ?
C1 N1 C4 C3 4.9(9) . . . . ?
Re1 N1 C4 C3 -166.9(5) . . . . ?
C1 N1 C4 C5 -168.6(8) . . . . ?
Re1 N1 C4 C5 19.6(9) . . . . ?
C2 C3 C4 N1 -2.6(9) . . . . ?
C27 C3 C4 N1 178.5(7) . . . . ?
C2 C3 C4 C5 167.3(11) . . . . ?
C27 C3 C4 C5 -11.7(17) . . . . ?
N1 C4 C5 N2 -1.6(13) . . . . ?
C3 C4 C5 N2 -171.4(12) . . . . ?
N1 C4 C5 C6 169.8(14) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
N2 C5 C6 C7 0.7(12) . . . . ?
C4 C5 C6 C7 -170.9(14) . . . . ?
N2 C5 C6 C37 178.6(10) . . . . ?
C4 C5 C6 C37 7(2) . . . . ?
C5 C6 C7 C8 1.1(10) . . . . ?
C37 C6 C7 C8 -177.0(8) . . . . ?
C5 C6 C7 C47 177.4(9) . . . . ?
C37 C6 C7 C47 -0.6(14) . . . . ?
C6 C7 C8 N3 170.9(9) . . . . ?
C47 C7 C8 N3 -5.9(15) . . . . ?
C6 C7 C8 N2 -2.4(12) . . . . ?
C47 C7 C8 N2 -179.3(10) . . . . ?
N3 C8 N2 C5 -170.2(11) . . . . ?
C7 C8 N2 C5 3.1(16) . . . . ?
N3 C8 N2 Re1 20(2) . . . . ?
C7 C8 N2 Re1 -166.5(10) . . . . ?
C6 C5 N2 C8 -2.3(16) . . . . ?
C4 C5 N2 C8 172.4(11) . . . . ?
C6 C5 N2 Re1 168.2(9) . . . . ?
C4 C5 N2 Re1 -17.1(16) . . . . ?
N2 C8 N3 C9 3.6(16) . . . . ?
C7 C8 N3 C9 -168.5(8) . . . . ?
C8 N3 C9 N4 -3.6(11) . . . . ?
C8 N3 C9 C10 170.2(8) . . . . ?
N3 C9 C10 C11 -172.4(6) . . . . ?
N4 C9 C10 C11 2.3(8) . . . . ?
N3 C9 C10 C57 3.5(10) . . . . ?
N4 C9 C10 C57 178.2(6) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C57 C10 C11 C12 -175.3(7) . . . . ?
C9 C10 C11 C67 -177.2(7) . . . . ?
C57 C10 C11 C67 7.3(12) . . . . ?
C10 C11 C12 N5 173.7(15) . . . . ?
C67 C11 C12 N5 -8.6(18) . . . . ?
C10 C11 C12 N4 -2.8(10) . . . . ?
C67 C11 C12 N4 174.9(7) . . . . ?
N5 C12 N4 C9 -172.2(16) . . . . ?
C11 C12 N4 C9 4.1(10) . . . . ?
N5 C12 N4 Re1 17.4(19) . . . . ?
C11 C12 N4 Re1 -166.2(6) . . . . ?
N3 C9 N4 C12 170.8(8) . . . . ?
C10 C9 N4 C12 -4.0(9) . . . . ?
N3 C9 N4 Re1 -18.7(10) . . . . ?
C10 C9 N4 Re1 166.6(5) . . . . ?
N4 C12 N5 C13 3(3) . . . . ?
C11 C12 N5 C13 -173(2) . . . . ?
C12 N5 C13 N6 -3(4) . . . . ?
C12 N5 C13 C14 173(2) . . . . ?
N5 C13 C14 C15 -173(3) . . . . ?
N6 C13 C14 C15 3(3) . . . . ?
N5 C13 C14 C77 3(4) . . . . ?
N6 C13 C14 C77 180(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C77 C14 C15 C16 -176(2) . . . . ?
C13 C14 C15 C87 179(2) . . . . ?
C77 C14 C15 C87 3(4) . . . . ?
C14 C15 C16 N7 172(2) . . . . ?
C87 C15 C16 N7 -6(3) . . . . ?
C14 C15 C16 N6 -4(3) . . . . ?
C87 C15 C16 N6 177.7(18) . . . . ?
N5 C13 N6 C16 171(3) . . . . ?
C14 C13 N6 C16 -5(2) . . . . ?
N5 C13 N6 Re1 -17(3) . . . . ?
C14 C13 N6 Re1 166.2(16) . . . . ?
N7 C16 N6 C13 -170(2) . . . . ?
C15 C16 N6 C13 6(2) . . . . ?
N7 C16 N6 Re1 18(3) . . . . ?
C15 C16 N6 Re1 -165.9(15) . . . . ?
N1 C1 N7 C16 -7(2) . . . . ?
C2 C1 N7 C16 172.1(15) . . . . ?
N6 C16 N7 C1 5(3) . . . . ?
C15 C16 N7 C1 -170.5(19) . . . . ?
C3 C2 C17 C18 144.1(7) . . . . ?
C1 C2 C17 C18 -38.8(9) . . . . ?
C3 C2 C17 C22 -44.7(10) . . . . ?
C1 C2 C17 C22 132.5(7) . . . . ?
C22 C17 C18 C19 -0.20(15) . . . . ?
C2 C17 C18 C19 171.5(6) . . . . ?
C17 C18 C19 C20 -0.21(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C18 C19 C20 C23 -171.2(7) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C23 C20 C21 C22 170.6(8) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C2 C17 C22 C21 -171.3(6) . . . . ?
C19 C20 C23 C26 -156.8(8) . . . . ?
C21 C20 C23 C26 32.4(12) . . . . ?
C19 C20 C23 C25 -39.7(11) . . . . ?
C21 C20 C23 C25 149.5(8) . . . . ?
C19 C20 C23 C24 80.4(10) . . . . ?
C21 C20 C23 C24 -90.4(11) . . . . ?
C4 C3 C27 C28 137.8(7) . . . . ?
C2 C3 C27 C28 -41.0(9) . . . . ?
C4 C3 C27 C32 -53.7(9) . . . . ?
C2 C3 C27 C32 127.6(7) . . . . ?
C32 C27 C28 C29 -0.14(15) . . . . ?
C3 C27 C28 C29 168.5(6) . . . . ?
C27 C28 C29 C30 -0.24(16) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C28 C29 C30 C33 -171.1(7) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C33 C30 C31 C32 170.7(8) . . . . ?
C28 C27 C32 C31 0.2(3) . . . . ?
C3 C27 C32 C31 -168.5(6) . . . . ?
C30 C31 C32 C27 0.2(5) . . . . ?
C29 C30 C33 C36 -179.6(10) . . . . ?
C31 C30 C33 C36 9.6(13) . . . . ?
C29 C30 C33 C34 58.6(12) . . . . ?
C31 C30 C33 C34 -112.2(10) . . . . ?
C29 C30 C33 C35 -55.5(11) . . . . ?
C31 C30 C33 C35 133.7(9) . . . . ?
C5 C6 C37 C38 -59.1(10) . . . . ?
C7 C6 C37 C38 118.5(7) . . . . ?
C5 C6 C37 C42 128.0(8) . . . . ?
C7 C6 C37 C42 -54.3(9) . . . . ?
C42 C37 C38 C39 0.02(15) . . . . ?
C6 C37 C38 C39 -173.0(6) . . . . ?
C37 C38 C39 C40 0.17(16) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C38 C39 C40 C43 176.7(6) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C43 C40 C41 C42 -176.7(6) . . . . ?
C38 C37 C42 C41 0.1(3) . . . . ?
C6 C37 C42 C41 173.3(6) . . . . ?
C40 C41 C42 C37 -0.4(5) . . . . ?
C39 C40 C43 C46 109.3(8) . . . . ?
C41 C40 C43 C46 -73.7(9) . . . . ?
C39 C40 C43 C44 -14.9(11) . . . . ?
C41 C40 C43 C44 162.2(7) . . . . ?
C39 C40 C43 C45 -134.8(8) . . . . ?
C41 C40 C43 C45 42.3(10) . . . . ?
C8 C7 C47 C48 132.7(8) . . . . ?
C6 C7 C47 C48 -43.2(11) . . . . ?
C8 C7 C47 C52 -40.0(10) . . . . ?
C6 C7 C47 C52 144.1(8) . . . . ?
C7 C47 C48 C49 -172.7(7) . . . . ?
C52 C47 C48 C49 -0.05(14) . . . . ?
C47 C48 C49 C50 0.01(16) . . . . ?
C48 C49 C50 C51 -0.1(3) . . . . ?
C48 C49 C50 C53 -175.4(11) . . . . ?
C49 C50 C51 C52 0.2(4) . . . . ?
C53 C50 C51 C52 176.2(9) . . . . ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C48 C47 C52 C51 0.2(3) . . . . ?
C7 C47 C52 C51 173.2(7) . . . . ?
C49 C50 C53 C56 9.3(19) . . . . ?
C51 C50 C53 C56 -166.2(12) . . . . ?
C49 C50 C53 C55 -118.4(13) . . . . ?
C51 C50 C53 C55 66.1(16) . . . . ?
C49 C50 C53 C54 127.4(11) . . . . ?
C51 C50 C53 C54 -48.1(12) . . . . ?
C11 C10 C57 C62 40.2(8) . . . . ?
C9 C10 C57 C62 -134.9(5) . . . . ?
C11 C10 C57 C58 -138.5(6) . . . . ?
C9 C10 C57 C58 46.5(7) . . . . ?
C62 C57 C58 C59 -0.09(14) . . . . ?
C10 C57 C58 C59 178.6(5) . . . . ?
C57 C58 C59 C60 -0.02(15) . . . . ?
C58 C59 C60 C61 0.0(3) . . . . ?
C58 C59 C60 C63 179.8(6) . . . . ?
C59 C60 C61 C62 0.1(4) . . . . ?
C63 C60 C61 C62 -179.7(6) . . . . ?
C58 C57 C62 C61 0.2(3) . . . . ?
C10 C57 C62 C61 -178.5(5) . . . . ?
C60 C61 C62 C57 -0.2(4) . . . . ?
C59 C60 C63 C66 -0.3(10) . . . . ?
C61 C60 C63 C66 179.5(7) . . . . ?
C59 C60 C63 C64 123.0(7) . . . . ?
C61 C60 C63 C64 -57.1(9) . . . . ?
C59 C60 C63 C65 -119.5(7) . . . . ?
C61 C60 C63 C65 60.3(9) . . . . ?
C10 C11 C67 C68 -151.2(6) . . . . ?
C12 C11 C67 C68 31.7(9) . . . . ?
C10 C11 C67 C72 28.6(9) . . . . ?
C12 C11 C67 C72 -148.5(7) . . . . ?
C72 C67 C68 C69 -0.04(14) . . . . ?
C11 C67 C68 C69 179.8(5) . . . . ?
C67 C68 C69 C70 -0.05(15) . . . . ?
C68 C69 C70 C71 0.1(3) . . . . ?
C68 C69 C70 C73 179.9(6) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C73 C70 C71 C72 -179.8(6) . . . . ?
C70 C71 C72 C67 0.0(4) . . . . ?
C68 C67 C72 C71 0.1(3) . . . . ?
C11 C67 C72 C71 -179.7(5) . . . . ?
C71 C70 C73 C74 111.3(8) . . . . ?
C69 C70 C73 C74 -68.4(9) . . . . ?
C71 C70 C73 C76 -122.7(7) . . . . ?
C69 C70 C73 C76 57.6(8) . . . . ?
C71 C70 C73 C75 -7.5(9) . . . . ?
C69 C70 C73 C75 172.8(6) . . . . ?
C15 C14 C77 C82 -155(2) . . . . ?
C13 C14 C77 C82 30(3) . . . . ?
C15 C14 C77 C78 30(3) . . . . ?
C13 C14 C77 C78 -145(2) . . . . ?
C82 C77 C78 C79 -0.11(14) . . . . ?
C14 C77 C78 C79 175.0(13) . . . . ?
C77 C78 C79 C80 -0.12(15) . . . . ?
C78 C79 C80 C81 0.2(3) . . . . ?
C78 C79 C80 C83 -169.5(9) . . . . ?
C79 C80 C81 C82 -0.1(4) . . . . ?
C83 C80 C81 C82 169.8(9) . . . . ?
C80 C81 C82 C77 -0.1(4) . . . . ?
C78 C77 C82 C81 0.2(3) . . . . ?
C14 C77 C82 C81 -174.8(13) . . . . ?
C81 C80 C83 C84 -85.0(10) . . . . ?
C79 C80 C83 C84 84.6(10) . . . . ?
C81 C80 C83 C86 41.6(12) . . . . ?
C79 C80 C83 C86 -148.8(9) . . . . ?
C81 C80 C83 C85 155.9(8) . . . . ?
C79 C80 C83 C85 -34.5(11) . . . . ?
C14 C15 C87 C92 73(3) . . . . ?
C16 C15 C87 C92 -108.4(19) . . . . ?
C14 C15 C87 C88 -106(2) . . . . ?
C16 C15 C87 C88 72(2) . . . . ?
C92 C87 C88 C89 -0.10(14) . . . . ?
C15 C87 C88 C89 179.8(8) . . . . ?
C87 C88 C89 C90 -0.17(15) . . . . ?
C88 C89 C90 C91 0.4(3) . . . . ?
C88 C89 C90 C93 -176.6(7) . . . . ?
C89 C90 C91 C92 -0.4(4) . . . . ?
C93 C90 C91 C92 176.5(7) . . . . ?
C88 C87 C92 C91 0.1(3) . . . . ?
C15 C87 C92 C91 -179.8(8) . . . . ?
C90 C91 C92 C87 0.2(4) . . . . ?
C91 C90 C93 C95 -105.3(9) . . . . ?
C89 C90 C93 C95 71.5(10) . . . . ?
C91 C90 C93 C94 130.8(9) . . . . ?
C89 C90 C93 C94 -52.3(11) . . . . ?
C91 C90 C93 C96 12.5(11) . . . . ?
C89 C90 C93 C96 -170.6(7) . . . . ?
C4' N1' C1' N7' 165(3) . . . . ?
Re1' N1' C1' N7' -11(6) . . . . ?
C4' N1' C1' C2' -11(4) . . . . ?
Re1' N1' C1' C2' 173(3) . . . . ?
N7' C1' C2' C3' -168(3) . . . . ?
N1' C1' C2' C3' 8(3) . . . . ?
N7' C1' C2' C17' 10(4) . . . . ?
N1' C1' C2' C17' -174(2) . . . . ?
C1' C2' C3' C4' -1(3) . . . . ?
C17' C2' C3' C4' -179(2) . . . . ?
C1' C2' C3' C27' 178.5(18) . . . . ?
C17' C2' C3' C27' 1(3) . . . . ?
C2' C3' C4' N1' -5(3) . . . . ?
C27' C3' C4' N1' 175(3) . . . . ?
C2' C3' C4' C5' 169(3) . . . . ?
C27' C3' C4' C5' -10(5) . . . . ?
C1' N1' C4' C3' 10(4) . . . . ?
Re1' N1' C4' C3' -173(2) . . . . ?
C1' N1' C4' C5' -166(3) . . . . ?
Re1' N1' C4' C5' 10(4) . . . . ?
C3' C4' C5' N2' -172(3) . . . . ?
N1' C4' C5' N2' 3(3) . . . . ?
C3' C4' C5' C6' -1(5) . . . . ?
N1' C4' C5' C6' 174(3) . . . . ?
N2' C5' C6' C7' 3(2) . . . . ?
C4' C5' C6' C7' -167(3) . . . . ?
N2' C5' C6' C37' -178.7(16) . . . . ?
C4' C5' C6' C37' 11(4) . . . . ?
C5' C6' C7' C8' 0(2) . . . . ?
C37' C6' C7' C8' -178.2(18) . . . . ?
C5' C6' C7' C47' -178.5(18) . . . . ?
C37' C6' C7' C47' 3(3) . . . . ?
C6' C7' C8' N3' 174(4) . . . . ?
C47' C7' C8' N3' -7(5) . . . . ?
C6' C7' C8' N2' -3(3) . . . . ?
C47' C7' C8' N2' 175.4(19) . . . . ?
N3' C8' N2' C5' -172(4) . . . . ?
C7' C8' N2' C5' 5(3) . . . . ?
N3' C8' N2' Re1' 13(5) . . . . ?
C7' C8' N2' Re1' -169.1(17) . . . . ?
C6' C5' N2' C8' -5(2) . . . . ?
C4' C5' N2' C8' 169(2) . . . . ?
C6' C5' N2' Re1' 169.5(14) . . . . ?
C4' C5' N2' Re1' -17(2) . . . . ?
N2' C8' N3' C9' 9(8) . . . . ?
C7' C8' N3' C9' -168(5) . . . . ?
C8' N3' C9' N4' -1(10) . . . . ?
C8' N3' C9' C10' 163(6) . . . . ?
N3' C9' C10' C11' -167(7) . . . . ?
N4' C9' C10' C11' 0(7) . . . . ?
N3' C9' C10' C57' 7(11) . . . . ?
N4' C9' C10' C57' 174(5) . . . . ?
C9' C10' C11' C12' -1(7) . . . . ?
C57' C10' C11' C12' -174(6) . . . . ?
C9' C10' C11' C67' 180(5) . . . . ?
C57' C10' C11' C67' 7(10) . . . . ?
C10' C11' C12' N5' -177(6) . . . . ?
C67' C11' C12' N5' 2(8) . . . . ?
C10' C11' C12' N4' 1(6) . . . . ?
C67' C11' C12' N4' -180(4) . . . . ?
N5' C12' N4' C9' 177(6) . . . . ?
C11' C12' N4' C9' -1(6) . . . . ?
N5' C12' N4' Re1' 12(8) . . . . ?
C11' C12' N4' Re1' -166(4) . . . . ?
N3' C9' N4' C12' 168(6) . . . . ?
C10' C9' N4' C12' 0(7) . . . . ?
N3' C9' N4' Re1' -27(8) . . . . ?
C10' C9' N4' Re1' 165(4) . . . . ?
N4' C12' N5' C13' 15(8) . . . . ?
C11' C12' N5' C13' -167(5) . . . . ?
C12' N5' C13' N6' -13(6) . . . . ?
C12' N5' C13' C14' 166(4) . . . . ?
N5' C13' C14' C15' -175(3) . . . . ?
N6' C13' C14' C15' 5(3) . . . . ?
N5' C13' C14' C77' 5(4) . . . . ?
N6' C13' C14' C77' -175.9(19) . . . . ?
C13' C14' C15' C16' -1(2) . . . . ?
C77' C14' C15' C16' 180(2) . . . . ?
C13' C14' C15' C87' 179.5(19) . . . . ?
C77' C14' C15' C87' 0(3) . . . . ?
C14' C15' C16' N7' 171.8(18) . . . . ?
C87' C15' C16' N7' -8(3) . . . . ?
C14' C15' C16' N6' -3(2) . . . . ?
C87' C15' C16' N6' 176.5(16) . . . . ?
N5' C13' N6' C16' 173(3) . . . . ?
C14' C13' N6' C16' -7(3) . . . . ?
N5' C13' N6' Re1' -15(4) . . . . ?
C14' C13' N6' Re1' 165.3(16) . . . . ?
N7' C16' N6' C13' -169(2) . . . . ?
C15' C16' N6' C13' 6(2) . . . . ?
N7' C16' N6' Re1' 19(3) . . . . ?
C15' C16' N6' Re1' -165.5(15) . . . . ?
N1' C1' N7' C16' -5(4) . . . . ?
C2' C1' N7' C16' 170(2) . . . . ?
N6' C16' N7' C1' 0(3) . . . . ?
C15' C16' N7' C1' -174(2) . . . . ?
C3' C2' C17' C18' -146(2) . . . . ?
C1' C2' C17' C18' 37(2) . . . . ?
C3' C2' C17' C22' 44(3) . . . . ?
C1' C2' C17' C22' -133.0(19) . . . . ?
C22' C17' C18' C19' 0.05(15) . . . . ?
C2' C17' C18' C19' -170.3(14) . . . . ?
C17' C18' C19' C20' 0.10(16) . . . . ?
C18' C19' C20' C21' -0.2(3) . . . . ?
C18' C19' C20' C23' 163.2(14) . . . . ?
C19' C20' C21' C22' 0.2(5) . . . . ?
C23' C20' C21' C22' -161.2(17) . . . . ?
C18' C17' C22' C21' -0.1(3) . . . . ?
C2' C17' C22' C21' 170.3(14) . . . . ?
C20' C21' C22' C17' -0.1(5) . . . . ?
C19' C20' C23' C26' 69(2) . . . . ?
C21' C20' C23' C26' -128.6(17) . . . . ?
C19' C20' C23' C25' -173.6(15) . . . . ?
C21' C20' C23' C25' -12(2) . . . . ?
C19' C20' C23' C24' -56(2) . . . . ?
C21' C20' C23' C24' 106(2) . . . . ?
C4' C3' C27' C28' 79(3) . . . . ?
C2' C3' C27' C28' -100.8(16) . . . . ?
C4' C3' C27' C32' -101(3) . . . . ?
C2' C3' C27' C32' 79.2(16) . . . . ?
C32' C27' C28' C29' 0.0(2) . . . . ?
C3' C27' C28' C29' -179.95(15) . . . . ?
C27' C28' C29' C30' -0.1(3) . . . . ?
C28' C29' C30' C31' 0.2(4) . . . . ?
C28' C29' C30' C33' -179.8(2) . . . . ?
C29' C30' C31' C32' -0.2(5) . . . . ?
C33' C30' C31' C32' 179.8(3) . . . . ?
C28' C27' C32' C31' 0.0(3) . . . . ?
C3' C27' C32' C31' 180.0(2) . . . . ?
C30' C31' C32' C27' 0.1(4) . . . . ?
C29' C30' C33' C36' 6.1(16) . . . . ?
C31' C30' C33' C36' -174.0(16) . . . . ?
C29' C30' C33' C34' -126(2) . . . . ?
C31' C30' C33' C34' 54(2) . . . . ?
C29' C30' C33' C35' 125(2) . . . . ?
C31' C30' C33' C35' -55(2) . . . . ?
C7' C6' C37' C38' 47(2) . . . . ?
C5' C6' C37' C38' -130.6(16) . . . . ?
C7' C6' C37' C42' -121.5(16) . . . . ?
C5' C6' C37' C42' 61(2) . . . . ?
C42' C37' C38' C39' -0.02(15) . . . . ?
C6' C37' C38' C39' -169.4(12) . . . . ?
C37' C38' C39' C40' 0.02(16) . . . . ?
C38' C39' C40' C41' -0.1(3) . . . . ?
C38' C39' C40' C43' 176.2(13) . . . . ?
C39' C40' C41' C42' 0.1(5) . . . . ?
C43' C40' C41' C42' -175.8(15) . . . . ?
C38' C37' C42' C41' 0.1(3) . . . . ?
C6' C37' C42' C41' 169.3(12) . . . . ?
C40' C41' C42' C37' -0.1(5) . . . . ?
C41' C40' C43' C46' -112.7(19) . . . . ?
C39' C40' C43' C46' 71(2) . . . . ?
C41' C40' C43' C44' 126.7(16) . . . . ?
C39' C40' C43' C44' -49(2) . . . . ?
C41' C40' C43' C45' 9(2) . . . . ?
C39' C40' C43' C45' -167.2(14) . . . . ?
C6' C7' C47' C48' -147.5(17) . . . . ?
C8' C7' C47' C48' 34(2) . . . . ?
C6' C7' C47' C52' 37(3) . . . . ?
C8' C7' C47' C52' -141.2(19) . . . . ?
C52' C47' C48' C49' 0.01(15) . . . . ?
C7' C47' C48' C49' -175.4(14) . . . . ?
C47' C48' C49' C50' 0.02(16) . . . . ?
C48' C49' C50' C51' 0.0(3) . . . . ?
C48' C49' C50' C53' 178.8(14) . . . . ?
C49' C50' C51' C52' 0.0(5) . . . . ?
C53' C50' C51' C52' -178.7(15) . . . . ?
C50' C51' C52' C47' 0.0(5) . . . . ?
C48' C47' C52' C51' 0.0(3) . . . . ?
C7' C47' C52' C51' 175.4(14) . . . . ?
C51' C50' C53' C56' -91.5(19) . . . . ?
C49' C50' C53' C56' 89.9(18) . . . . ?
C51' C50' C53' C55' 152.9(18) . . . . ?
C49' C50' C53' C55' -26(2) . . . . ?
C51' C50' C53' C54' 36(2) . . . . ?
C49' C50' C53' C54' -142.2(17) . . . . ?
C11' C10' C57' C58' 39(8) . . . . ?
C9' C10' C57' C58' -133(5) . . . . ?
C11' C10' C57' C62' -144(5) . . . . ?
C9' C10' C57' C62' 43(7) . . . . ?
C62' C57' C58' C59' -0.02(15) . . . . ?
C10' C57' C58' C59' 177(3) . . . . ?
C57' C58' C59' C60' -0.02(15) . . . . ?
C58' C59' C60' C61' 0.0(3) . . . . ?
C58' C59' C60' C63' 167(2) . . . . ?
C59' C60' C61' C62' 0.0(4) . . . . ?
C63' C60' C61' C62' -168(2) . . . . ?
C60' C61' C62' C57' 0.0(4) . . . . ?
C58' C57' C62' C61' 0.0(3) . . . . ?
C10' C57' C62' C61' -177(3) . . . . ?
C59' C60' C63' C64' 37(2) . . . . ?
C61' C60' C63' C64' -155.7(16) . . . . ?
C59' C60' C63' C65' -85(2) . . . . ?
C61' C60' C63' C65' 82(2) . . . . ?
C59' C60' C63' C66' 152.7(19) . . . . ?
C61' C60' C63' C66' -40(2) . . . . ?
C10' C11' C67' C72' 53(7) . . . . ?
C12' C11' C67' C72' -126(4) . . . . ?
C10' C11' C67' C68' -127(6) . . . . ?
C12' C11' C67' C68' 54(5) . . . . ?
C72' C67' C68' C69' -0.02(15) . . . . ?
C11' C67' C68' C69' 180(2) . . . . ?
C67' C68' C69' C70' -0.06(15) . . . . ?
C68' C69' C70' C71' 0.2(3) . . . . ?
C68' C69' C70' C73' -176.7(17) . . . . ?
C69' C70' C71' C72' -0.2(4) . . . . ?
C73' C70' C71' C72' 176.6(17) . . . . ?
C68' C67' C72' C71' 0.0(3) . . . . ?
C11' C67' C72' C71' -180(2) . . . . ?
C70' C71' C72' C67' 0.1(4) . . . . ?
C71' C70' C73' C74' -166.4(16) . . . . ?
C69' C70' C73' C74' 10(2) . . . . ?
C71' C70' C73' C76' 69(2) . . . . ?
C69' C70' C73' C76' -113.9(16) . . . . ?
C71' C70' C73' C75' -42(2) . . . . ?
C69' C70' C73' C75' 134.4(16) . . . . ?
C15' C14' C77' C82' -49(3) . . . . ?
C13' C14' C77' C82' 131.7(19) . . . . ?
C15' C14' C77' C78' 135(2) . . . . ?
C13' C14' C77' C78' -45(3) . . . . ?
C82' C77' C78' C79' -0.01(14) . . . . ?
C14' C77' C78' C79' 176.5(15) . . . . ?
C77' C78' C79' C80' -0.03(15) . . . . ?
C78' C79' C80' C81' 0.1(4) . . . . ?
C78' C79' C80' C83' 179.6(18) . . . . ?
C79' C80' C81' C82' -0.1(4) . . . . ?
C83' C80' C81' C82' -179.7(16) . . . . ?
C80' C81' C82' C77' 0.0(4) . . . . ?
C78' C77' C82' C81' 0.0(3) . . . . ?
C14' C77' C82' C81' -176.3(15) . . . . ?
C79' C80' C83' C84' 15(3) . . . . ?
C81' C80' C83' C84' -165.7(18) . . . . ?
C79' C80' C83' C86' 157.7(16) . . . . ?
C81' C80' C83' C86' -23(2) . . . . ?
C79' C80' C83' C85' -96.9(18) . . . . ?
C81' C80' C83' C85' 82.7(17) . . . . ?
C14' C15' C87' C88' -35(2) . . . . ?
C16' C15' C87' C88' 145.0(15) . . . . ?
C14' C15' C87' C92' 143.1(18) . . . . ?
C16' C15' C87' C92' -37(2) . . . . ?
C92' C87' C88' C89' 0.01(14) . . . . ?
C15' C87' C88' C89' 178.5(13) . . . . ?
C87' C88' C89' C90' 0.05(17) . . . . ?
C88' C89' C90' C91' -0.1(3) . . . . ?
C88' C89' C90' C93' 174.5(17) . . . . ?
C89' C90' C91' C92' 0.1(4) . . . . ?
C93' C90' C91' C92' -174.6(17) . . . . ?
C90' C91' C92' C87' 0.0(5) . . . . ?
C88' C87' C92' C91' 0.0(3) . . . . ?
C15' C87' C92' C91' -178.5(13) . . . . ?
C89' C90' C93' C95' -75(2) . . . . ?
C91' C90' C93' C95' 100(2) . . . . ?
C89' C90' C93' C94' 51(2) . . . . ?
C91' C90' C93' C94' -134.1(18) . . . . ?
C89' C90' C93' C96' 166(2) . . . . ?
C91' C90' C93' C96' -19(3) . . . . ?

_refine_diff_density_max         1.768
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-2




_chemical_properties_physical    
'At RT and when removed from the mother liquor, crystal damage occurs quickly as lattice solvent molecules may escape the crystal lattice.'
