# 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. 
# 
#######################################################################

data_h1
_database_code_depnum_ccdc_archive 'CCDC 1883372'
loop_
_audit_author_name
_audit_author_address
'Hanna J?drzejewska'
;Institute of Organic Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_h1                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?
RESPONSE: The crystals were found to be weakly diffracting and as a result, reflections did not extend out as far in theta as what would normally be considered desirable for small molecules.
;
_vrf_PLAT213_h1                  
;
PROBLEM: Atom N4B_18          has ADP max/min Ratio .....        5.7 prolat
RESPONSE: These atoms are disordered and could not be satisfactorily refined anisotropically.
;
_vrf_PLAT214_h1                  
;
PROBLEM: Atom C21C_26   (Anion/Solvent) ADP max/min Ratio        8.1 prolat
RESPONSE: These atoms are disordered and could not be satisfactorily refined anisotropically.
;
_vrf_PLAT413_h1                  
;
PROBLEM: Short Inter XH3 .. XHn     H10_16   ..H1AA_26  .       1.88 Ang.
RESPONSE: H1AA_26 is hydrogen in CH3 group in methanol molecule, this group can rotate.
;
_vrf_PLAT602_h1                  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The above alert is caused by the use of the solvent masking procedure in the refinement of disordered solvent molecules.
;
# Added during the CSD deposition process: Wednesday 05 December 2018 03:11 PM
# end Validation Reply Form

_audit_creation_date             2018-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.28(C Cl3), 0.7(C1 H1 Cl3), 1.5(C92 H112 N16 O16), 0.5(C92 H110.14 N16 O16), C H4 O'
_chemical_formula_sum            'C185.98 H227.44 Cl2.92 N32 O33'
_chemical_formula_weight         3542.74
_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 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1420 0.1510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.497(5)
_cell_length_b                   31.279(6)
_cell_length_c                   36.562(7)
_cell_angle_alpha                67.29(3)
_cell_angle_beta                 79.62(3)
_cell_angle_gamma                88.00(3)
_cell_volume                     23329(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18764
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      1.03
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7524
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            78521
_diffrn_reflns_theta_full        24.55
_diffrn_reflns_theta_max         24.55
_diffrn_reflns_theta_min         0.59
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68880
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                52961
_reflns_number_total             78521
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5073
_refine_ls_number_reflns         78521
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1343P)²+2.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2339
_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. 
;
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1_11-C6B_11
 1.5 with sigma of 0.02
 C6A_13-C1_13
 1.5 with sigma of 0.02
 C11_20-C13B_20
 1.5 with sigma of 0.02
 C1B_22-N6_21
 1.45 with sigma of 0.02
 C1B_22-C2B_22 = N4B_22-C5B_22
 1.48 with sigma of 0.02
 C2B_22-O3B_22
 1.23 with sigma of 0.02
 C2B_22-N4B_22
 1.35 with sigma of 0.02
 C4_1-Cl4_1 = C4_1-Cl5_1 = C4_1-Cl6_1 = C1C_1-Cl2C_1 = C1C_1-Cl3C_1 = C1C_1-
 Cl1C_1
 1.75 with sigma of 0.02
 C10_1-Cl11_1 = C10_1-Cl12_1 = C10_1-Cl10_1
 1.75 with sigma of 0.02
 C1A_26-O2A_26 = C11A_26-O12A_26 = C11B_26-O12B_26 = C21C_26-O22C_26
 1.43 with sigma of 0.02
 C6B_11-C8B_11 = C6B_11-C12B_11 = C1_11-C7B_11
 2.55 with sigma of 0.04
 C6A_13-C8A_13 = C6A_13-C12A_13
 2.55 with sigma of 0.04
 C12_20-C13A_20
 2.4 with sigma of 0.04
 Cl5_1-Cl6_1 = Cl5_1-Cl4_1 = Cl6_1-Cl4_1 = Cl11_1-Cl12_1 = Cl12_1-Cl10_1 =
 Cl11_1-Cl10_1
 2.85 with sigma of 0.04
3. Restrained planarity
 C6B_11, C7B_11, C8B_11, C9B_11
 with sigma of 0.1
 C6C_13, C7C_13, C8C_13, C9C_13
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C13B_2 \\sim C11B_2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C6A_11 \\sim C7A_11 \\sim C8A_11 \\sim C9A_11 \\sim C10A_11 \\sim C11A_11 \\sim
C12A_11: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7A_13 \\sim C8A_13 \\sim C9A_13 \\sim C10A_13 \\sim C11A_13 \\sim C12A_13
\\sim C6A_13: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C7C_13 \\sim C8C_13 \\sim C9C_13 \\sim C10C_13 \\sim C11C_13 \\sim C12C_13:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
N4B_18 \\sim C5B_18: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C1B_22 \\sim C2B_22 \\sim O3B_22 \\sim N4B_22 \\sim C5B_22: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C6_22 \\sim C2A_22 \\sim C1A_22: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6A_17) \\sim Ueq, Uanis(C6B_17) \\sim Ueq, Uanis(C6B_18) \\sim Ueq,
Uanis(C5B_4) \\sim Ueq, Uanis(C9B_4) \\sim Ueq, Uanis(C10B_4) \\sim Ueq,
Uanis(C6A_11) \\sim Ueq, Uanis(C8A_11) \\sim Ueq, Uanis(C9A_13) \\sim Ueq,
Uanis(C12A_13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C1_1) \\sim Ueq, Uanis(C4_1) \\sim Ueq, Uanis(C10_1) \\sim Ueq,
Uanis(C1A_26) \\sim Ueq, Uanis(C11B_26) \\sim Ueq, Uanis(O12B_26) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(Cl2)+Sof(Cl1)+Sof(Cl3)+Sof(C1)]+1*[Sof(Cl4)+Sof(Cl5)+Sof(Cl6)+Sof(C4)+
 Sof(H4)]+1*[Sof(C1C)+Sof(H1C)+Sof(Cl1C)+Sof(Cl2C)+Sof(Cl3C)]=1 with esd of 0.01
 Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(2)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(2)
 Sof(Cl2)=Sof(Cl1)=Sof(Cl3)=Sof(C1)=FVAR(3)
 Sof(Cl10)=Sof(Cl11)=Sof(Cl12)=Sof(C10)=Sof(H10)=1-FVAR(4)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C7)=Sof(H7)=FVAR(4)
 Sof(H1B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(5)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(5)
 Sof(H1B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(6)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(6)
 Sof(H1B)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(C7C)=Sof(C8C)=Sof(H8C)=Sof(C9C)=
 Sof(H9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(H11C)=Sof(C12C)=Sof(H12C)=1-FVAR(7)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(7)
 Sof(H1B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=
 Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(8)
 Sof(H1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(8)
 Sof(H1B)=Sof(N4C)=Sof(H4C)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=1-FVAR(9)
 Sof(H1A)=Sof(N4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=FVAR(9)
 Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(10)
 Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(10)
 Sof(C21C)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(O22C)=Sof(H22C)=1-FVAR(11)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O2A)=Sof(H2A)=FVAR(11)
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(O12B)=Sof(H12B)=1-FVAR(12)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(O12A)=Sof(H12A)=FVAR(12)
 Sof(H6)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(O3B)=Sof(N4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(H6BC)=Sof(H6BD)=1-FVAR(13)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(O3A)=Sof(N4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(H6AA)=Sof(H6AB)=FVAR(13)
 Sof(N4B)=Sof(H4B)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=1-FVAR(14)
 Sof(N4A)=Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=FVAR(14)
 Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=Sof(C4)=Sof(H4)=FVAR(15)
 Sof(C1C)=Sof(H1C)=Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=FVAR(16)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C4(H4), C10(H10), C1C(H1C), C9(H9), C29(H29), C31(H31), C49(H49),
 C51(H51), C69(H69), C71(H71), C11A(H11A), C11B(H11B), C1(H1A), C1(H1B), C1(H1),
  C1(H1), C1(H1), C9(H9), C11(H11), C29(H29), C31(H31), C49(H49), C51(H51),
 C69(H69), C71(H71), C1(H1), C1(H1A), C1(H1B), C1(H1), C1(H1A), C1(H1B), C9(H9),
  C11(H11), C29(H29), C31(H31), C49(H49), C51(H51), C69(H69), C71(H71), C1(H1),
 C1(H1A), C1(H1B), C1(H1A), C1(H1B), C1(H1), C9(H9), C29(H29), C31(H31),
 C49(H49), C51(H51), C69(H69), C71(H71), C1A(H1A), C1B(H1B), C1(H1), C1(H1),
 C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C30(H30A,H30B), C50(H50A,H50B), C70(H70A,
 H70B), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C6(H6A,H6B), C6(H6A,H6B), C6(H6A,H6B),
 C10(H10A,H10B), C30(H30A,H30B), C50(H50A,H50B), C70(H70A,H70B), C6(H6A,H6B),
 C6A(H6AA,H6AB), C6B(H6BA,H6BB), C6(H6A,H6B), C6A(H6AA,H6AB), C6C(H6CA,H6CB),
 C10(H10A,H10B), C30(H30A,H30B), C50(H50A,H50B), C70(H70A,H70B), C6(H6A,H6B),
 C6A(H6AA,H6AB), C6A(H6AA,H6AB), C6(H6A,H6B), C10(H10A,H10B), C30(H30A,H30B),
 C50(H50A,H50B), C70(H70A,H70B), C6(H6AA,H6AB), C6(H6BC,H6BD), C6(H6A,H6B),
 C6(H6A,H6B), C6(H6A,H6B)
6.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C12A(H12A,H12B,H12C),
 C13A(H13A,H13B,H13C), C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C5A(H5AA,
 H5AB,H5AC), C5B(H5BA,H5BB,H5BC), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5(H5A,H5B,
 H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5(H5A,
 H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C5(H5A,H5B,H5C), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,
 H5AC), C5B(H5BA,H5BB,H5BC), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13A(H13A,
 H13B,H13C), C13B(H13D,H13E,H13F), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C5A(H5AA,H5AB,H5AC), C5B(H5BA,H5BB,H5BC), C5(H5A,H5B,H5C), C5(H5A,H5B,
 H5C), C5(H5A,H5B,H5C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C43(H43), C63(H63), C1(H1), N3(H3), N6(H6), C11(H11),
 N13(H13), N16(H16), C21(H21), N23(H23), N26(H26), C31(H31), N33(H33), N36(H36),
  N4A(H4A), N4C(H4C), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), N4(H4), C8(H8), C9(H9),
  C10(H10), C11(H11), C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C3(H3),
 C23(H23), C43(H43), C63(H63), C1(H1), N3(H3), N6(H6), C11(H11), N13(H13),
 N16(H16), C21(H21), N23(H23), N26(H26), C31(H31), N33(H33), N36(H36), N4(H4),
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), N4(H4), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
  C12B(H12B), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), N4(H4),
 C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C8C(H8C), C9C(H9C),
 C10C(H10C), C11C(H11C), C12C(H12C), C3(H3), C23(H23), C43(H43), C63(H63),
 C1(H1), N3(H3), N6(H6), C11(H11), N13(H13), N16(H16), C21(H21), N23(H23),
 N26(H26), C31(H31), N33(H33), N36(H36), N4(H4), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), N4(H4), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B),
 N4A(H4A), N4B(H4B), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), N4(H4),
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C3(H3), C23(H23), C43(H43),
 C63(H63), C1(H1), N3(H3), N6(H6), C11(H11), N13(H13), N16(H16), C21(H21),
 N23(H23), N26(H26), C31(H31), N33(H33), N36(H36), N4B(H4B), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), N4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), N4(H4), C8(H8),
  C9(H9), C10(H10), C11(H11), C12(H12)
6.e Fitted hexagon refined as free rotating group:
 C7B(C8B,C9B,C10B,C11B,C12B), C7A(C8A,C9A,C10A,C11A,C12A), C7B(C8B,C9B,C10B,
 C11B,C12B), C7A(C8A,C9A,C10A,C11A,C12A), C7C(C8C,C9C,C10C,C11C,C12C), C7A(C8A,
 C9A,C10A,C11A,C12A), C7B(C8B,C9B,C10B,C11B,C12B), C7B(C8B,C9B,C10B,C11B,C12B)
6.f Tetrahedral OH refined with riding coordinates:
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O7(H7), O8(H8), O27(H27), O28(H28), O47(H47), O48(H48), O67(H67), O68(H68),
 O2A(H2A), O12A(H12A), O12B(H12B), O22C(H22C)
6.g Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C21C(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl2_1 Cl 0.75892(7) 0.51121(6) 0.67702(5) 0.048 Uani 0.56 d A 1 . .
Cl1_1 Cl 0.75246(14) 0.55880(14) 0.73036(11) 0.114 Uani 0.56 d A 1 . .
Cl3_1 Cl 0.83529(9) 0.48658(7) 0.73664(7) 0.062 Uani 0.56 d A 1 . .
Cl7_1 Cl 0.70451(5) 0.94027(4) 0.27810(3) 0.044 Uani 0.77 d B 1 . .
Cl8_1 Cl 0.69385(6) 1.01817(6) 0.20468(4) 0.067 Uani 0.77 d B 1 . .
Cl9_1 Cl 0.61356(7) 1.00667(5) 0.27838(4) 0.061 Uani 0.77 d B 1 . .
C1_1 C 0.8016(3) 0.5280(3) 0.7046(2) 0.036 Uani 0.56 d A 1 . U
C7_1 C 0.6505(3) 0.97621(13) 0.25191(14) 0.031 Uani 0.77 d B 1 . .
H7_1 H 0.6211 0.9574 0.2462 0.037 Uiso 0.77 calc B 1 R .
Cl4_1 Cl 0.7661(2) 0.42857(17) 0.74755(15) 0.046 Uani 0.19 d C 2 D .
Cl5_1 Cl 0.8144(5) 0.5239(5) 0.7000(3) 0.100 Uani 0.19 d C 2 D .
Cl6_1 Cl 0.7606(8) 0.4988(6) 0.7831(4) 0.107 Uani 0.19 d C 2 D .
Cl10_1 Cl 0.67311(19) 1.01213(16) 0.30846(13) 0.054 Uani 0.23 d B 2 D .
Cl11_1 Cl 0.6834(3) 1.0689(2) 0.22399(16) 0.082 Uani 0.23 d B 2 D .
Cl12_1 Cl 0.6465(7) 0.9778(7) 0.2538(7) 0.260 Uani 0.23 d B 2 D .
C4_1 C 0.7982(7) 0.4788(4) 0.7484(4) 0.032 Uani 0.19 d C 2 D U
H4_1 H 0.8384 0.4695 0.7565 0.039 Uiso 0.19 calc C 2 R .
C10_1 C 0.6409(7) 1.0264(5) 0.2652(4) 0.052 Uani 0.23 d B 2 D U
H10_1 H 0.5979 1.0352 0.2700 0.062 Uiso 0.23 calc B 2 R .
C1C_1 C 0.8014(6) 0.5247(5) 0.7384(4) 0.041 Uani 0.21 d D 3 D .
H1C_1 H 0.8403 0.5381 0.7399 0.049 Uiso 0.21 calc D 3 R .
Cl1C_1 Cl 0.7580(2) 0.57095(16) 0.71293(15) 0.051 Uani 0.21 d D 3 D .
Cl2C_1 Cl 0.7612(3) 0.4977(3) 0.78746(18) 0.047 Uani 0.21 d D 3 D .
Cl3C_1 Cl 0.8182(3) 0.4862(3) 0.7166(3) 0.082 Uani 0.21 d D 3 D .
C1_2 C 0.55606(12) 0.93682(10) 0.38521(9) 0.026 Uani 1 d . . . .
C2_2 C 0.50635(12) 0.94881(10) 0.36606(8) 0.024 Uani 1 d . . . .
C3_2 C 0.49399(12) 0.92271(9) 0.34493(8) 0.023 Uani 1 d . . . .
H3_2 H 0.4610 0.9311 0.3309 0.028 Uiso 1 calc . . R .
C4_2 C 0.52744(12) 0.88465(10) 0.34316(8) 0.025 Uani 1 d . . . .
C5_2 C 0.57625(13) 0.87425(10) 0.36302(9) 0.028 Uani 1 d . . . .
C6_2 C 0.59274(13) 0.90057(10) 0.38346(8) 0.027 Uani 1 d . . . .
O7_2 O 0.56791(9) 0.96250(7) 0.40638(6) 0.029 Uani 1 d . . . .
H7_2 H 0.5987 0.9526 0.4167 0.043 Uiso 1 calc . . R .
O8_2 O 0.61215(10) 0.83752(7) 0.36392(6) 0.033 Uani 1 d . . . .
H8_2 H 0.5994 0.8236 0.3511 0.049 Uiso 1 calc . . R .
C9_2 C 0.51295(13) 0.85707(10) 0.31926(8) 0.027 Uani 1 d E . . .
H9_2 H 0.5309 0.8261 0.3311 0.032 Uiso 1 calc . . R .
C10_2 C 0.44484(14) 0.84716(11) 0.32289(10) 0.034 Uani 1 d . . . .
H10A_2 H 0.4229 0.8748 0.3239 0.041 Uiso 0.46 calc E 1 R .
H10B_2 H 0.4391 0.8438 0.2979 0.041 Uiso 0.46 calc E 1 R .
H10C_2 H 0.4263 0.8349 0.3518 0.041 Uiso 0.54 calc E 2 R .
H10D_2 H 0.4261 0.8770 0.3097 0.041 Uiso 0.54 calc E 2 R .
C21_2 C 0.60176(13) 0.86399(9) 0.26367(9) 0.026 Uani 1 d E . . .
C22_2 C 0.54515(12) 0.87867(9) 0.27549(8) 0.024 Uani 1 d . . . .
C23_2 C 0.52088(13) 0.91378(10) 0.24583(9) 0.025 Uani 1 d E . . .
H23_2 H 0.4826 0.9246 0.2535 0.030 Uiso 1 calc . . R .
C24_2 C 0.54899(12) 0.93401(9) 0.20571(8) 0.022 Uani 1 d . . . .
C25_2 C 0.60608(13) 0.91848(10) 0.19509(9) 0.025 Uani 1 d E . . .
C26_2 C 0.63363(13) 0.88369(9) 0.22370(8) 0.024 Uani 1 d . . . .
O27_2 O 0.62595(9) 0.82923(7) 0.29242(6) 0.030 Uani 1 d . . . .
H27_2 H 0.6599 0.8231 0.2821 0.045 Uiso 1 calc E . R .
O28_2 O 0.63887(9) 0.93637(7) 0.15661(6) 0.030 Uani 1 d . . . .
H28_2 H 0.6191 0.9568 0.1416 0.045 Uiso 1 calc E . R .
C29_2 C 0.51982(12) 0.97163(10) 0.17429(8) 0.025 Uani 1 d E . . .
H29_2 H 0.5371 0.9701 0.1477 0.030 Uiso 1 calc . . R .
C30_2 C 0.45115(13) 0.96387(10) 0.18058(9) 0.027 Uani 1 d . . . .
H30A_2 H 0.4426 0.9315 0.1843 0.032 Uiso 1 calc E . R .
H30B_2 H 0.4324 0.9676 0.2058 0.032 Uiso 1 calc . . R .
C31_2 C 0.42103(13) 0.99638(11) 0.14621(9) 0.030 Uani 1 d E . . .
H31_2 H 0.4335 1.0290 0.1406 0.036 Uiso 1 calc . . R .
C32_2 C 0.35288(15) 0.99108(16) 0.15884(12) 0.051 Uani 1 d . . . .
H32A_2 H 0.3409 0.9970 0.1835 0.077 Uiso 1 calc E . R .
H32B_2 H 0.3397 0.9595 0.1638 0.077 Uiso 1 calc . . R .
H32C_2 H 0.3340 1.0133 0.1373 0.077 Uiso 1 calc . . R .
C33_2 C 0.44121(17) 0.98736(14) 0.10776(11) 0.046 Uani 1 d . . . .
H33A_2 H 0.4853 0.9910 0.1001 0.069 Uiso 1 calc E . R .
H33B_2 H 0.4227 1.0096 0.0860 0.069 Uiso 1 calc . . R .
H33C_2 H 0.4285 0.9557 0.1125 0.069 Uiso 1 calc . . R .
C41_2 C 0.58300(13) 1.04660(10) 0.14151(8) 0.025 Uani 1 d E . . .
C42_2 C 0.53636(11) 1.01982(10) 0.17120(8) 0.022 Uani 1 d . . . .
C43_2 C 0.50538(12) 1.03943(10) 0.19676(8) 0.025 Uani 1 d E . . .
H43_2 H 0.4742 1.0213 0.2178 0.030 Uiso 1 calc . . R .
C44_2 C 0.51744(12) 1.08430(10) 0.19329(8) 0.024 Uani 1 d . . . .
C45_2 C 0.56380(12) 1.11023(9) 0.16320(9) 0.025 Uani 1 d E . . .
C46_2 C 0.59778(13) 1.09151(10) 0.13709(8) 0.025 Uani 1 d . . . .
O47_2 O 0.61415(9) 1.02644(7) 0.11673(6) 0.028 Uani 1 d . . . .
H47_2 H 0.6412 1.0452 0.0998 0.042 Uiso 1 calc E . R .
O48_2 O 0.57919(9) 1.15463(7) 0.15705(6) 0.029 Uani 1 d . . . .
H48_2 H 0.5563 1.1628 0.1739 0.044 Uiso 1 calc E . R .
C49_2 C 0.47809(13) 1.10430(10) 0.22117(9) 0.026 Uani 1 d E . . .
H49_2 H 0.4848 1.1387 0.2081 0.031 Uiso 1 calc . . R .
C50_2 C 0.41031(13) 1.09448(10) 0.22500(9) 0.027 Uani 1 d . . . .
H50A_2 H 0.4018 1.0606 0.2386 0.033 Uiso 1 calc E . R .
H50B_2 H 0.3870 1.1093 0.2423 0.033 Uiso 1 calc . . R .
C51_2 C 0.38826(13) 1.11178(11) 0.18491(9) 0.031 Uani 1 d E . . .
H51_2 H 0.4086 1.0937 0.1692 0.038 Uiso 1 calc . . R .
C52_2 C 0.32050(14) 1.10267(13) 0.19145(11) 0.043 Uani 1 d . . . .
H52A_2 H 0.3072 1.1140 0.1653 0.064 Uiso 1 calc E . R .
H52B_2 H 0.2994 1.1188 0.2079 0.064 Uiso 1 calc . . R .
H52C_2 H 0.3112 1.0693 0.2053 0.064 Uiso 1 calc . . R .
C53_2 C 0.40528(17) 1.16304(13) 0.15992(12) 0.052 Uani 1 d . . . .
H53A_2 H 0.4491 1.1680 0.1561 0.078 Uiso 1 calc E . R .
H53B_2 H 0.3845 1.1819 0.1740 0.078 Uiso 1 calc . . R .
H53C_2 H 0.3932 1.1721 0.1336 0.078 Uiso 1 calc . . R .
C61_2 C 0.54439(12) 1.11405(10) 0.26574(9) 0.026 Uani 1 d E . . .
C62_2 C 0.49871(12) 1.08885(10) 0.26168(9) 0.025 Uani 1 d . . . .
C63_2 C 0.47582(12) 1.04927(10) 0.29503(8) 0.024 Uani 1 d E . . .
H63_2 H 0.4450 1.0311 0.2925 0.029 Uiso 1 calc . . R .
C64_2 C 0.49534(12) 1.03467(9) 0.33179(8) 0.024 Uani 1 d . . . .
C65_2 C 0.54065(13) 1.06219(10) 0.33470(9) 0.026 Uani 1 d E . . .
C66_2 C 0.56675(13) 1.10141(10) 0.30171(9) 0.028 Uani 1 d . . . .
O67_2 O 0.56873(9) 1.15267(7) 0.23264(6) 0.031 Uani 1 d . . . .
H67_2 H 0.5961 1.1651 0.2385 0.046 Uiso 1 calc E . R .
O68_2 O 0.56287(9) 1.05299(7) 0.36933(6) 0.031 Uani 1 d . . . .
H68_2 H 0.5452 1.0290 0.3876 0.046 Uiso 1 calc E . R .
C69_2 C 0.46923(12) 0.99068(10) 0.36706(8) 0.024 Uani 1 d E . . .
H69_2 H 0.4743 0.9949 0.3921 0.029 Uiso 1 calc . . R .
C70_2 C 0.40156(12) 0.98343(10) 0.37002(9) 0.026 Uani 1 d . . . .
H70A_2 H 0.3816 1.0124 0.3693 0.032 Uiso 1 calc E . R .
H70B_2 H 0.3955 0.9786 0.3457 0.032 Uiso 1 calc . . R .
C71_2 C 0.36934(13) 0.94351(11) 0.40683(9) 0.029 Uani 1 d E . . .
H71_2 H 0.3892 0.9143 0.4072 0.035 Uiso 1 calc . . R .
C72_2 C 0.30396(14) 0.93888(13) 0.40418(10) 0.041 Uani 1 d . . . .
H72A_2 H 0.2840 0.9130 0.4282 0.061 Uiso 1 calc E . R .
H72B_2 H 0.3016 0.9330 0.3800 0.061 Uiso 1 calc . . R .
H72C_2 H 0.2838 0.9676 0.4026 0.061 Uiso 1 calc . . R .
C73_2 C 0.37395(15) 0.94850(12) 0.44646(10) 0.038 Uani 1 d . . . .
H73A_2 H 0.4166 0.9515 0.4479 0.057 Uiso 1 calc E . R .
H73B_2 H 0.3551 0.9210 0.4693 0.057 Uiso 1 calc . . R .
H73C_2 H 0.3531 0.9762 0.4474 0.057 Uiso 1 calc . . R .
C11A_2 C 0.4157(3) 0.8061(3) 0.3576(2) 0.041 Uani 0.46 d E 1 . .
H11A_2 H 0.4458 0.7811 0.3627 0.050 Uiso 0.46 calc E 1 R .
C12A_2 C 0.3592(3) 0.7870(3) 0.3498(3) 0.048 Uani 0.46 d E 1 . .
H12A_2 H 0.3421 0.7599 0.3738 0.072 Uiso 0.46 calc E 1 R .
H12B_2 H 0.3704 0.7778 0.3268 0.072 Uiso 0.46 calc E 1 R .
H12C_2 H 0.3292 0.8110 0.3440 0.072 Uiso 0.46 calc E 1 R .
C13A_2 C 0.4011(4) 0.8172(3) 0.3951(3) 0.058 Uani 0.46 d E 1 . .
H13A_2 H 0.3819 0.7899 0.4179 0.087 Uiso 0.46 calc E 1 R .
H13B_2 H 0.3736 0.8430 0.3905 0.087 Uiso 0.46 calc E 1 R .
H13C_2 H 0.4386 0.8260 0.4011 0.087 Uiso 0.46 calc E 1 R .
C11B_2 C 0.4292(3) 0.8150(2) 0.3059(2) 0.037 Uani 0.54 d E 2 . U
H11B_2 H 0.4472 0.8269 0.2765 0.044 Uiso 0.54 calc E 2 R .
C12B_2 C 0.4499(9) 0.7713(4) 0.3252(9) 0.257 Uani 0.54 d E 2 . .
H12D_2 H 0.4388 0.7505 0.3130 0.386 Uiso 0.54 calc E 2 R .
H12E_2 H 0.4316 0.7594 0.3538 0.386 Uiso 0.54 calc E 2 R .
H12F_2 H 0.4940 0.7731 0.3223 0.386 Uiso 0.54 calc E 2 R .
C13B_2 C 0.3634(3) 0.8076(4) 0.3112(3) 0.071 Uani 0.54 d E 2 . U
H13D_2 H 0.3451 0.8373 0.2981 0.106 Uiso 0.54 calc E 2 R .
H13E_2 H 0.3460 0.7947 0.3400 0.106 Uiso 0.54 calc E 2 R .
H13F_2 H 0.3552 0.7860 0.2990 0.106 Uiso 0.54 calc E 2 R .
C1_3 C 0.64721(14) 0.88901(10) 0.40090(8) 0.029 Uani 1 d . . . .
H1_3 H 0.6643 0.8597 0.4049 0.035 Uiso 1 calc . . R .
N2_3 N 0.67272(10) 0.91796(9) 0.41108(7) 0.029 Uani 1 d . . . .
N3_3 N 0.72425(11) 0.90292(9) 0.42725(8) 0.031 Uani 1 d . . . .
H3_3 H 0.7314 0.8731 0.4368 0.038 Uiso 1 calc . . R .
C4_3 C 0.76352(13) 0.93371(11) 0.42844(9) 0.031 Uani 1 d . . . .
O5_3 O 0.81151(9) 0.91962(8) 0.44097(7) 0.037 Uani 1 d . . . .
N6_3 N 0.74940(12) 0.97822(9) 0.41549(8) 0.035 Uani 1 d G . . .
H6_3 H 0.7172 0.9864 0.4042 0.042 Uiso 1 calc . . R .
C11_3 C 0.69300(13) 0.86934(10) 0.21124(9) 0.027 Uani 1 d E . . .
H11_3 H 0.7082 0.8782 0.1833 0.032 Uiso 1 calc . . R .
N12_3 N 0.72555(11) 0.84544(8) 0.23621(7) 0.027 Uani 1 d . . . .
N13_3 N 0.78064(11) 0.83450(9) 0.21962(8) 0.032 Uani 1 d E . . .
H13_3 H 0.7873 0.8385 0.1940 0.039 Uiso 1 calc . . R .
C14_3 C 0.82542(13) 0.81766(10) 0.24148(9) 0.029 Uani 1 d . . . .
O15_3 O 0.87470(9) 0.80816(7) 0.22519(6) 0.034 Uani 1 d E . . .
N16_3 N 0.81321(12) 0.81160(10) 0.28030(8) 0.037 Uani 1 d E . . .
H16_3 H 0.7777 0.8193 0.2901 0.044 Uiso 1 calc . . R .
C21_3 C 0.64688(13) 1.12005(10) 0.10701(9) 0.026 Uani 1 d E . . .
H21_3 H 0.6489 1.1524 0.1010 0.031 Uiso 1 calc . . R .
N22_3 N 0.68782(11) 1.10240(8) 0.08824(7) 0.028 Uani 1 d . . . .
N23_3 N 0.73131(10) 1.13391(8) 0.05982(7) 0.027 Uani 1 d E . . .
H23_3 H 0.7246 1.1638 0.0506 0.033 Uiso 1 calc . . R .
C24_3 C 0.78440(13) 1.11835(10) 0.04625(9) 0.028 Uani 1 d . . . .
O25_3 O 0.82476(9) 1.14631(7) 0.02208(6) 0.031 Uani 1 d E . . .
N26_3 N 0.79066(11) 1.07260(9) 0.06042(8) 0.034 Uani 1 d E . . .
H26_3 H 0.7643 1.0543 0.0810 0.040 Uiso 1 calc . . R .
C31_3 C 0.61813(13) 1.12537(10) 0.30536(10) 0.030 Uani 1 d E . . .
H31_3 H 0.6273 1.1199 0.3311 0.036 Uiso 1 calc . . R .
N32_3 N 0.65108(11) 1.15416(9) 0.27319(8) 0.030 Uani 1 d . . . .
N33_3 N 0.69926(11) 1.17610(9) 0.27760(8) 0.030 Uani 1 d E . . .
H33_3 H 0.7039 1.1740 0.3016 0.036 Uiso 1 calc . . R .
C34_3 C 0.73992(13) 1.20126(10) 0.24409(9) 0.028 Uani 1 d . . . .
O35_3 O 0.77874(9) 1.22668(7) 0.24657(6) 0.029 Uani 1 d E . . .
N36_3 N 0.73659(11) 1.19640(9) 0.20957(7) 0.031 Uani 1 d E . . .
H36_3 H 0.7195 1.1712 0.2102 0.037 Uiso 1 calc . . R .
C1_4 C 0.78436(16) 1.01342(14) 0.41912(12) 0.046 Uani 1 d . . . .
H1A_4 H 0.8284 1.0088 0.4116 0.055 Uiso 0.65 calc F 1 R .
H1B_4 H 0.8277 1.0054 0.4141 0.055 Uiso 0.35 calc F 2 R .
C2_4 C 0.77112(16) 1.01264(16) 0.46206(13) 0.053 Uani 1 d F . . .
O3_4 O 0.72306(11) 0.99938(10) 0.48430(7) 0.052 Uani 1 d . . . .
N4A_4 N 0.8144(3) 1.0185(4) 0.4798(2) 0.112 Uani 0.65 d F 1 . .
H4A_4 H 0.8521 1.0192 0.4677 0.134 Uiso 0.65 calc F 1 R .
C5A_4 C 0.8032(5) 1.0245(7) 0.5204(3) 0.168 Uani 0.65 d F 1 . .
H5AA_4 H 0.8421 1.0284 0.5275 0.252 Uiso 0.65 calc F 1 R .
H5AB_4 H 0.7812 0.9969 0.5414 0.252 Uiso 0.65 calc F 1 R .
H5AC_4 H 0.7793 1.0519 0.5181 0.252 Uiso 0.65 calc F 1 R .
N4C_4 N 0.8154(4) 1.0445(3) 0.4602(2) 0.033 Uani 0.35 d F 2 . .
H4C_4 H 0.8434 1.0578 0.4387 0.040 Uiso 0.35 calc F 2 R .
C5B_4 C 0.8107(5) 1.0537(4) 0.4974(3) 0.041 Uani 0.35 d F 2 . U
H5BA_4 H 0.8428 1.0762 0.4937 0.061 Uiso 0.35 calc F 2 R .
H5BB_4 H 0.8150 1.0247 0.5200 0.061 Uiso 0.35 calc F 2 R .
H5BC_4 H 0.7712 1.0664 0.5030 0.061 Uiso 0.35 calc F 2 R .
C6A_4 C 0.7661(2) 1.06259(16) 0.38766(16) 0.037 Uani 0.71 d G 1 . .
H6AA_4 H 0.7220 1.0658 0.3945 0.044 Uiso 0.71 calc G 1 R .
H6AB_4 H 0.7867 1.0878 0.3912 0.044 Uiso 0.71 calc G 1 R .
C7A_4 C 0.7816(2) 1.06892(15) 0.34432(16) 0.040 Uani 0.71 d G 1 . .
C8A_4 C 0.7429(2) 1.05712(16) 0.32481(15) 0.043 Uani 0.71 d G 1 . .
H8A_4 H 0.7045 1.0431 0.3393 0.052 Uiso 0.71 calc G 1 R .
C9A_4 C 0.7584(3) 1.06509(18) 0.28406(18) 0.054 Uani 0.71 d G 1 . .
H9A_4 H 0.7304 1.0573 0.2708 0.065 Uiso 0.71 calc G 1 R .
C10A_4 C 0.8146(3) 1.08429(18) 0.26309(19) 0.064 Uani 0.71 d G 1 . .
H10A_4 H 0.8253 1.0902 0.2352 0.077 Uiso 0.71 calc G 1 R .
C11A_4 C 0.8549(3) 1.0947(2) 0.2822(2) 0.065 Uani 0.71 d G 1 . .
H11A_4 H 0.8943 1.1067 0.2679 0.079 Uiso 0.71 calc G 1 R .
C12A_4 C 0.8390(2) 1.0880(2) 0.3226(2) 0.057 Uani 0.71 d G 1 . .
H12A_4 H 0.8670 1.0963 0.3355 0.068 Uiso 0.71 calc G 1 R .
C6B_4 C 0.7818(6) 1.0565(6) 0.3978(4) 0.051 Uani 0.29 d G 2 . .
H6BA_4 H 0.8032 1.0748 0.4087 0.061 Uiso 0.29 calc G 2 R .
H6BB_4 H 0.7390 1.0653 0.3996 0.061 Uiso 0.29 calc G 2 R .
C7B_4 C 0.8111(4) 1.0690(3) 0.3519(2) 0.039 Uani 0.29 d G 2 . .
C8B_4 C 0.7750(3) 1.0813(4) 0.3226(3) 0.071 Uani 0.29 d G 2 G .
H8B_4 H 0.7325 1.0829 0.3299 0.085 Uiso 0.29 calc G 2 R .
C9B_4 C 0.8011(4) 1.0914(4) 0.2826(3) 0.071 Uani 0.29 d G 2 G U
H9B_4 H 0.7764 1.0998 0.2625 0.085 Uiso 0.29 calc G 2 R .
C10B_4 C 0.8633(4) 1.0892(4) 0.27190(19) 0.065 Uani 0.29 d G 2 G U
H10B_4 H 0.8811 1.0961 0.2446 0.078 Uiso 0.29 calc G 2 R .
C11B_4 C 0.8994(3) 1.0768(4) 0.3012(2) 0.058 Uani 0.29 d G 2 G .
H11B_4 H 0.9419 1.0753 0.2940 0.070 Uiso 0.29 calc G 2 R .
C12B_4 C 0.8733(3) 1.0667(3) 0.3413(2) 0.053 Uani 0.29 d G 2 G .
H12B_4 H 0.8980 1.0583 0.3613 0.063 Uiso 0.29 calc G 2 R .
C1_5 C 0.85662(14) 0.79278(12) 0.30690(10) 0.037 Uani 1 d . . . .
H1_5 H 0.8983 0.8025 0.2909 0.044 Uiso 1 calc E . R .
C2_5 C 0.85103(17) 0.73964(13) 0.32561(11) 0.045 Uani 1 d E . . .
O3_5 O 0.80075(12) 0.71871(9) 0.33537(9) 0.058 Uani 1 d . . . .
N4_5 N 0.90169(16) 0.71799(12) 0.33259(11) 0.055 Uani 1 d . . . .
H4_5 H 0.9363 0.7341 0.3235 0.066 Uiso 1 calc E . R .
C5_5 C 0.9016(2) 0.66723(17) 0.35541(19) 0.079 Uani 1 d E . . .
H5A_5 H 0.9432 0.6576 0.3575 0.119 Uiso 1 calc . . R .
H5B_5 H 0.8839 0.6512 0.3414 0.119 Uiso 1 calc . . R .
H5C_5 H 0.8776 0.6593 0.3825 0.119 Uiso 1 calc . . R .
C6_5 C 0.84724(16) 0.81041(12) 0.34067(10) 0.039 Uani 1 d E . . .
H6A_5 H 0.8056 0.8015 0.3560 0.047 Uiso 1 calc . . R .
H6B_5 H 0.8754 0.7948 0.3593 0.047 Uiso 1 calc . . R .
C7_5 C 0.85678(16) 0.86231(13) 0.32681(10) 0.041 Uani 1 d . . . .
C8_5 C 0.81199(18) 0.88908(14) 0.33744(11) 0.049 Uani 1 d E . . .
H8_5 H 0.7741 0.8749 0.3529 0.059 Uiso 1 calc . . R .
C9_5 C 0.8221(2) 0.93714(15) 0.32548(13) 0.057 Uani 1 d . . . .
H9_5 H 0.7913 0.9552 0.3331 0.068 Uiso 1 calc E . R .
C10_5 C 0.87630(19) 0.95780(15) 0.30282(13) 0.056 Uani 1 d E . . .
H10_5 H 0.8832 0.9902 0.2948 0.068 Uiso 1 calc . . R .
C11_5 C 0.92099(18) 0.93151(14) 0.29163(13) 0.055 Uani 1 d . . . .
H11_5 H 0.9583 0.9461 0.2754 0.066 Uiso 1 calc E . R .
C12_5 C 0.91204(16) 0.88458(13) 0.30376(12) 0.046 Uani 1 d E . . .
H12_5 H 0.9437 0.8669 0.2965 0.056 Uiso 1 calc . . R .
C1_6 C 0.84098(15) 1.05275(12) 0.04196(11) 0.041 Uani 1 d . . . .
H1_6 H 0.8797 1.0686 0.0405 0.049 Uiso 1 calc E . R .
C2_6 C 0.83305(16) 1.05960(14) -0.00053(13) 0.051 Uani 1 d E . . .
O3_6 O 0.78662(14) 1.04553(17) -0.00614(10) 0.094 Uani 1 d . . . .
N4_6 N 0.87798(14) 1.08050(11) -0.03042(9) 0.048 Uani 1 d . . . .
H4_6 H 0.9115 1.0887 -0.0251 0.058 Uiso 1 calc E . R .
C5_6 C 0.8731(2) 1.09030(19) -0.07205(13) 0.070 Uani 1 d E . . .
H5A_6 H 0.9106 1.1058 -0.0899 0.105 Uiso 1 calc . . R .
H5B_6 H 0.8392 1.1105 -0.0792 0.105 Uiso 1 calc . . R .
H5C_6 H 0.8662 1.0612 -0.0751 0.105 Uiso 1 calc . . R .
C6_6 C 0.84294(17) 1.00132(12) 0.06717(13) 0.050 Uani 1 d E . . .
H6A_6 H 0.8043 0.9861 0.0685 0.060 Uiso 1 calc . . R .
H6B_6 H 0.8757 0.9880 0.0533 0.060 Uiso 1 calc . . R .
C7_6 C 0.85291(16) 0.98992(11) 0.10936(13) 0.046 Uani 1 d . . . .
C8_6 C 0.8073(2) 0.96871(14) 0.14129(14) 0.059 Uani 1 d E . . .
H8_6 H 0.7687 0.9627 0.1368 0.071 Uiso 1 calc . . R .
C9_6 C 0.8178(2) 0.95623(16) 0.17983(16) 0.074 Uani 1 d . . . .
H9_6 H 0.7873 0.9400 0.2023 0.089 Uiso 1 calc E . R .
C10_6 C 0.8747(2) 0.96778(15) 0.18593(16) 0.070 Uani 1 d E . . .
H10_6 H 0.8823 0.9600 0.2124 0.084 Uiso 1 calc . . R .
C11_6 C 0.9179(2) 0.98994(15) 0.15357(17) 0.069 Uani 1 d . . . .
H11_6 H 0.9560 0.9980 0.1574 0.082 Uiso 1 calc E . R .
C12_6 C 0.90767(18) 1.00059(15) 0.11642(15) 0.059 Uani 1 d E . . .
H12_6 H 0.9389 1.0160 0.0941 0.070 Uiso 1 calc . . R .
C1_7 C 0.76112(14) 1.23259(11) 0.17162(9) 0.030 Uani 1 d . . . .
H1_7 H 0.8009 1.2442 0.1734 0.037 Uiso 1 calc E . R .
C2_7 C 0.71731(15) 1.27226(12) 0.16266(10) 0.039 Uani 1 d E . . .
O3_7 O 0.66394(12) 1.26501(10) 0.17790(10) 0.064 Uani 1 d . . . .
N4_7 N 0.74146(15) 1.31299(10) 0.13863(9) 0.049 Uani 1 d . . . .
H4_7 H 0.7799 1.3148 0.1276 0.058 Uiso 1 calc E . R .
C5_7 C 0.70814(19) 1.35568(13) 0.12907(12) 0.053 Uani 1 d E . . .
H5A_7 H 0.7352 1.3819 0.1105 0.079 Uiso 1 calc . . R .
H5B_7 H 0.6925 1.3606 0.1539 0.079 Uiso 1 calc . . R .
H5C_7 H 0.6743 1.3532 0.1164 0.079 Uiso 1 calc . . R .
C6_7 C 0.77052(15) 1.21354(12) 0.13795(9) 0.035 Uani 1 d E . . .
H6A_7 H 0.7309 1.2026 0.1359 0.042 Uiso 1 calc . . R .
H6B_7 H 0.7864 1.2390 0.1119 0.042 Uiso 1 calc . . R .
C7_7 C 0.81333(14) 1.17434(11) 0.14495(8) 0.030 Uani 1 d . . . .
C8_7 C 0.79737(16) 1.13278(13) 0.14273(10) 0.042 Uani 1 d E . . .
H8_7 H 0.7587 1.1291 0.1371 0.050 Uiso 1 calc . . R .
C9_7 C 0.83696(16) 1.09669(12) 0.14864(11) 0.041 Uani 1 d . . . .
H9_7 H 0.8257 1.0690 0.1464 0.049 Uiso 1 calc E . R .
C10_7 C 0.89313(15) 1.10103(12) 0.15790(10) 0.039 Uani 1 d E . . .
H10_7 H 0.9203 1.0763 0.1622 0.047 Uiso 1 calc . . R .
C11_7 C 0.90869(14) 1.14140(12) 0.16065(10) 0.037 Uani 1 d . . . .
H11_7 H 0.9467 1.1443 0.1675 0.044 Uiso 1 calc E . R .
C12_7 C 0.87005(14) 1.17822(11) 0.15362(9) 0.033 Uani 1 d E . . .
H12_7 H 0.8825 1.2063 0.1548 0.040 Uiso 1 calc . . R .
C1_8 C 1.04343(13) 1.15146(10) 0.26640(9) 0.028 Uani 1 d . . . .
C2_8 C 1.09716(12) 1.13204(10) 0.25811(8) 0.024 Uani 1 d . . . .
C3_8 C 1.12382(12) 1.14419(10) 0.21784(9) 0.025 Uani 1 d . . . .
H3_8 H 1.1611 1.1310 0.2118 0.030 Uiso 1 calc . . R .
C4_8 C 1.09820(13) 1.17503(10) 0.18591(9) 0.025 Uani 1 d . . . .
C5_8 C 1.04315(13) 1.19283(10) 0.19550(9) 0.028 Uani 1 d . . . .
C6_8 C 1.01462(13) 1.18144(10) 0.23563(9) 0.029 Uani 1 d . . . .
O7_8 O 1.01713(10) 1.13943(8) 0.30588(6) 0.035 Uani 1 d . . . .
H7_8 H 0.9846 1.1533 0.3073 0.053 Uiso 1 calc . . R .
O8_8 O 1.01335(9) 1.22326(7) 0.16718(6) 0.032 Uani 1 d . . . .
H8_8 H 1.0332 1.2283 0.1440 0.047 Uiso 1 calc . . R .
C9_8 C 1.12844(12) 1.18769(10) 0.14216(8) 0.024 Uani 1 d . . . .
H9_8 H 1.1137 1.2188 0.1265 0.028 Uiso 1 calc . . R .
C10_8 C 1.19770(13) 1.19282(10) 0.13428(9) 0.028 Uani 1 d . . . .
H10A_8 H 1.2141 1.1629 0.1499 0.033 Uiso 1 calc . . R .
H10B_8 H 1.2094 1.2161 0.1441 0.033 Uiso 1 calc . . R .
C11_8 C 1.22653(13) 1.20762(11) 0.08942(9) 0.030 Uani 1 d . . . .
H11_8 H 1.2136 1.1841 0.0798 0.037 Uiso 1 calc . . R .
C12_8 C 1.29528(14) 1.20770(12) 0.08463(10) 0.035 Uani 1 d . . . .
H12A_8 H 1.3077 1.1771 0.1014 0.052 Uiso 1 calc . . R .
H12B_8 H 1.3092 1.2312 0.0931 0.052 Uiso 1 calc . . R .
H12C_8 H 1.3131 1.2148 0.0563 0.052 Uiso 1 calc . . R .
C13_8 C 1.20539(15) 1.25473(12) 0.06373(10) 0.039 Uani 1 d . . . .
H13A_8 H 1.1612 1.2538 0.0673 0.058 Uiso 1 calc . . R .
H13B_8 H 1.2227 1.2622 0.0353 0.058 Uiso 1 calc . . R .
H13C_8 H 1.2187 1.2785 0.0720 0.058 Uiso 1 calc . . R .
C21_8 C 1.06091(12) 1.16517(9) 0.10345(8) 0.024 Uani 1 d . . . .
C22_8 C 1.10772(12) 1.15416(10) 0.12524(8) 0.024 Uani 1 d . . . .
C23_8 C 1.13609(12) 1.11329(10) 0.12911(8) 0.022 Uani 1 d . . . .
H23_8 H 1.1682 1.1055 0.1439 0.027 Uiso 1 calc . . R .
C24_8 C 1.12061(12) 1.08269(9) 0.11262(8) 0.024 Uani 1 d . . . .
C25_8 C 1.07160(12) 1.09330(10) 0.09307(8) 0.023 Uani 1 d . . . .
C26_8 C 1.04086(12) 1.13452(10) 0.08771(8) 0.026 Uani 1 d . . . .
O27_8 O 1.03291(9) 1.20609(7) 0.09874(6) 0.028 Uani 1 d . . . .
H27_8 H 1.0054 1.2089 0.0853 0.042 Uiso 1 calc . . R .
O28_8 O 1.05181(9) 1.06530(7) 0.07619(6) 0.028 Uani 1 d . . . .
H28_8 H 1.0735 1.0421 0.0801 0.043 Uiso 1 calc . . R .
C29_8 C 1.15639(12) 1.03980(9) 0.11551(8) 0.022 Uani 1 d . . . .
H29_8 H 1.1475 1.0304 0.0938 0.027 Uiso 1 calc . . R .
C30_8 C 1.22544(12) 1.04900(10) 0.10732(8) 0.025 Uani 1 d . . . .
H30A_8 H 1.2357 1.0590 0.1281 0.030 Uiso 1 calc . . R .
H30B_8 H 1.2457 1.0195 0.1103 0.030 Uiso 1 calc . . R .
C31_8 C 1.25073(13) 1.08545(11) 0.06585(9) 0.031 Uani 1 d . . . .
H31_8 H 1.2317 1.1155 0.0638 0.037 Uiso 1 calc . . R .
C32_8 C 1.31915(15) 1.09255(13) 0.06097(12) 0.047 Uani 1 d . . . .
H32A_8 H 1.3280 1.1001 0.0831 0.070 Uiso 1 calc . . R .
H32B_8 H 1.3341 1.1180 0.0352 0.070 Uiso 1 calc . . R .
H32C_8 H 1.3391 1.0640 0.0615 0.070 Uiso 1 calc . . R .
C33_8 C 1.23675(18) 1.07371(14) 0.03158(10) 0.047 Uani 1 d . . . .
H33A_8 H 1.2540 1.0982 0.0057 0.071 Uiso 1 calc . . R .
H33B_8 H 1.1928 1.0713 0.0338 0.071 Uiso 1 calc . . R .
H33C_8 H 1.2544 1.0441 0.0331 0.071 Uiso 1 calc . . R .
C41_8 C 1.09115(12) 0.96822(10) 0.15682(8) 0.024 Uani 1 d . . . .
C42_8 C 1.13507(12) 0.99929(9) 0.15531(8) 0.022 Uani 1 d . . . .
C43_8 C 1.15524(12) 0.99283(9) 0.19051(8) 0.022 Uani 1 d . . . .
H43_8 H 1.1849 1.0142 0.1897 0.027 Uiso 1 calc . . R .
C44_8 C 1.13447(12) 0.95669(10) 0.22704(8) 0.023 Uani 1 d . . . .
C45_8 C 1.09057(12) 0.92602(10) 0.22792(8) 0.025 Uani 1 d . . . .
C46_8 C 1.06836(13) 0.93079(10) 0.19284(9) 0.026 Uani 1 d . . . .
O47_8 O 1.06947(9) 0.97520(7) 0.12235(6) 0.027 Uani 1 d . . . .
H47_8 H 1.0435 0.9542 0.1270 0.040 Uiso 1 calc . . R .
O48_8 O 1.06723(9) 0.88866(7) 0.26174(6) 0.032 Uani 1 d . . . .
H48_8 H 1.0836 0.8876 0.2810 0.049 Uiso 1 calc . . R .
C49_8 C 1.15949(12) 0.94989(10) 0.26500(8) 0.023 Uani 1 d . . . .
H49_8 H 1.1524 0.9163 0.2827 0.028 Uiso 1 calc . . R .
C50_8 C 1.22797(12) 0.95928(10) 0.25663(8) 0.026 Uani 1 d . . . .
H50A_8 H 1.2366 0.9928 0.2405 0.031 Uiso 1 calc . . R .
H50B_8 H 1.2474 0.9423 0.2400 0.031 Uiso 1 calc . . R .
C51_8 C 1.25714(13) 0.94543(11) 0.29418(9) 0.031 Uani 1 d . . . .
H51_8 H 1.2411 0.9656 0.3090 0.038 Uiso 1 calc . . R .
C52_8 C 1.32494(13) 0.95387(13) 0.28208(10) 0.038 Uani 1 d . . . .
H52A_8 H 1.3342 0.9863 0.2639 0.056 Uiso 1 calc . . R .
H52B_8 H 1.3419 0.9336 0.2683 0.056 Uiso 1 calc . . R .
H52C_8 H 1.3427 0.9471 0.3062 0.056 Uiso 1 calc . . R .
C53_8 C 1.24177(16) 0.89531(12) 0.32239(11) 0.044 Uani 1 d . . . .
H53A_8 H 1.1977 0.8904 0.3300 0.067 Uiso 1 calc . . R .
H53B_8 H 1.2593 0.8883 0.3467 0.067 Uiso 1 calc . . R .
H53C_8 H 1.2584 0.8748 0.3088 0.067 Uiso 1 calc . . R .
C61_8 C 1.07458(13) 0.95468(10) 0.31833(9) 0.028 Uani 1 d . . . .
C62_8 C 1.12421(12) 0.97623(10) 0.28834(8) 0.024 Uani 1 d . . . .
C63_8 C 1.13752(12) 1.02212(10) 0.28015(8) 0.024 Uani 1 d . . . .
H63_8 H 1.1707 1.0373 0.2593 0.029 Uiso 1 calc . . R .
C64_8 C 1.10483(13) 1.04752(10) 0.30084(9) 0.027 Uani 1 d . . . .
C65_8 C 1.05404(13) 1.02548(11) 0.32946(9) 0.030 Uani 1 d . . . .
C66_8 C 1.03806(13) 0.97919(11) 0.33874(9) 0.032 Uani 1 d . . . .
O67_8 O 1.06229(9) 0.90883(7) 0.32721(6) 0.032 Uani 1 d . . . .
H67_8 H 1.0318 0.8994 0.3457 0.049 Uiso 1 calc . . R .
O68_8 O 1.01730(10) 1.04665(8) 0.35089(7) 0.040 Uani 1 d . . . .
H68_8 H 1.0306 1.0739 0.3442 0.060 Uiso 1 calc . . R .
C69_8 C 1.12419(13) 1.09706(10) 0.29269(9) 0.026 Uani 1 d . . . .
H69_8 H 1.1062 1.1029 0.3174 0.032 Uiso 1 calc . . R .
C70_8 C 1.19273(13) 1.10356(10) 0.28745(9) 0.029 Uani 1 d . . . .
H70A_8 H 1.2029 1.1365 0.2809 0.034 Uiso 1 calc . . R .
H70B_8 H 1.2126 1.0958 0.2645 0.034 Uiso 1 calc . . R .
C71_8 C 1.21785(14) 1.07309(11) 0.32551(9) 0.034 Uani 1 d . . . .
H71_8 H 1.1993 1.0411 0.3359 0.041 Uiso 1 calc . . R .
C72_8 C 1.2031(2) 1.0920(2) 0.35839(14) 0.077 Uani 1 d . . . .
H72A_8 H 1.1591 1.0936 0.3654 0.116 Uiso 1 calc . . R .
H72B_8 H 1.2218 1.1231 0.3488 0.116 Uiso 1 calc . . R .
H72C_8 H 1.2187 1.0715 0.3823 0.116 Uiso 1 calc . . R .
C73_8 C 1.28598(15) 1.07060(15) 0.31465(13) 0.053 Uani 1 d . . . .
H73A_8 H 1.2955 1.0583 0.2934 0.080 Uiso 1 calc . . R .
H73B_8 H 1.3017 1.0501 0.3385 0.080 Uiso 1 calc . . R .
H73C_8 H 1.3048 1.1017 0.3050 0.080 Uiso 1 calc . . R .
C1_9 C 0.95603(13) 1.20011(11) 0.24447(10) 0.031 Uani 1 d . . . .
H1_9 H 0.9356 1.2174 0.2231 0.037 Uiso 1 calc . . R .
N2_9 N 0.93177(11) 1.19348(9) 0.28086(8) 0.030 Uani 1 d . . . .
N3_9 N 0.87595(11) 1.21100(9) 0.28658(8) 0.031 Uani 1 d . . . .
H3_9 H 0.8578 1.2251 0.2659 0.037 Uiso 1 calc . . R .
C4_9 C 0.84809(13) 1.20677(10) 0.32444(9) 0.030 Uani 1 d . . . .
O5_9 O 0.87133(10) 1.18919(8) 0.35456(7) 0.038 Uani 1 d . . . .
N6_9 N 0.79364(10) 1.22627(9) 0.32410(8) 0.029 Uani 1 d . . . .
H6_9 H 0.7816 1.2405 0.3009 0.035 Uiso 1 calc . . R .
C11_9 C 0.98934(12) 1.14451(10) 0.06712(8) 0.025 Uani 1 d . . . .
H11_9 H 0.9744 1.1224 0.0587 0.031 Uiso 1 calc . . R .
N12_9 N 0.96439(10) 1.18373(9) 0.06051(7) 0.028 Uani 1 d . . . .
N13_9 N 0.91468(10) 1.19254(8) 0.04254(8) 0.029 Uani 1 d . . . .
H13_9 H 0.9017 1.1730 0.0334 0.034 Uiso 1 calc . . R .
C14_9 C 0.88563(13) 1.23267(10) 0.03919(9) 0.030 Uani 1 d . . . .
O15_9 O 0.90606(9) 1.26258(7) 0.04807(7) 0.036 Uani 1 d . . . .
N16_9 N 0.83431(11) 1.23523(8) 0.02493(8) 0.030 Uani 1 d H . . .
H16_9 H 0.8217 1.2111 0.0212 0.036 Uiso 1 calc . . R .
C21_9 C 1.02267(13) 0.89772(10) 0.19535(9) 0.028 Uani 1 d . . . .
H21_9 H 1.0046 0.8750 0.2206 0.034 Uiso 1 calc . . R .
N22_9 N 1.00712(11) 0.90001(9) 0.16220(8) 0.029 Uani 1 d . . . .
N23_9 N 0.96414(11) 0.86936(9) 0.16424(8) 0.029 Uani 1 d . . . .
H23_9 H 0.9470 0.8482 0.1875 0.035 Uiso 1 calc . . R .
C24_9 C 0.94851(13) 0.87270(10) 0.12878(9) 0.029 Uani 1 d . . . .
O25_9 O 0.97259(11) 0.90079(8) 0.09560(7) 0.043 Uani 1 d . . . .
N26_9 N 0.90516(11) 0.84037(9) 0.13453(7) 0.029 Uani 1 d . . . .
H26_9 H 0.8952 0.8177 0.1583 0.035 Uiso 1 calc . . R .
C31_9 C 0.98442(14) 0.95699(12) 0.36850(9) 0.036 Uani 1 d . . . .
H31_9 H 0.9572 0.9745 0.3797 0.043 Uiso 1 calc . . R .
N32_9 N 0.97479(11) 0.91314(10) 0.37929(8) 0.036 Uani 1 d . . . .
N33_9 N 0.92424(11) 0.89302(10) 0.40596(8) 0.038 Uani 1 d . . . .
H33_9 H 0.8987 0.9091 0.4164 0.045 Uiso 1 calc . . R .
C34_9 C 0.91415(14) 0.84599(13) 0.41629(9) 0.038 Uani 1 d . . . .
O35_9 O 0.94986(10) 0.82236(9) 0.40458(7) 0.046 Uani 1 d . . . .
N36_9 N 0.86094(13) 0.82999(11) 0.44177(9) 0.045 Uani 1 d I . . .
H36_9 H 0.8376 0.8499 0.4485 0.054 Uiso 1 calc . . R .
C1_10 C 0.75456(13) 1.22443(11) 0.36068(9) 0.030 Uani 1 d . . . .
H1_10 H 0.7798 1.2246 0.3805 0.035 Uiso 1 calc . . R .
C2_10 C 0.71425(13) 1.18020(10) 0.37877(9) 0.029 Uani 1 d . . . .
O3_10 O 0.68841(10) 1.16808(8) 0.35701(6) 0.034 Uani 1 d . . . .
N4_10 N 0.70689(12) 1.15734(9) 0.41858(8) 0.037 Uani 1 d . . . .
H4_10 H 0.7290 1.1661 0.4322 0.044 Uiso 1 calc . . R .
C5_10 C 0.66342(17) 1.11829(12) 0.44051(10) 0.046 Uani 1 d . . . .
H5A_10 H 0.6652 1.1065 0.4693 0.069 Uiso 1 calc . . R .
H5B_10 H 0.6734 1.0936 0.4304 0.069 Uiso 1 calc . . R .
H5C_10 H 0.6226 1.1286 0.4365 0.069 Uiso 1 calc . . R .
C6_10 C 0.71541(14) 1.26650(11) 0.35116(10) 0.033 Uani 1 d . . . .
H6A_10 H 0.6890 1.2650 0.3327 0.040 Uiso 1 calc . . R .
H6B_10 H 0.7420 1.2948 0.3367 0.040 Uiso 1 calc . . R .
C7_10 C 0.67600(14) 1.27091(11) 0.38785(10) 0.034 Uani 1 d . . . .
C8_10 C 0.62064(14) 1.24729(11) 0.40460(9) 0.034 Uani 1 d . . . .
H8_10 H 0.6060 1.2296 0.3918 0.041 Uiso 1 calc . . R .
C9_10 C 0.58629(15) 1.24870(12) 0.43913(10) 0.038 Uani 1 d . . . .
H9_10 H 0.5489 1.2314 0.4504 0.045 Uiso 1 calc . . R .
C10_10 C 0.6059(2) 1.27487(16) 0.45705(13) 0.060 Uani 1 d . . . .
H10_10 H 0.5825 1.2759 0.4811 0.072 Uiso 1 calc . . R .
C11_10 C 0.6601(2) 1.30009(19) 0.44021(16) 0.079 Uani 1 d . . . .
H11_10 H 0.6731 1.3191 0.4524 0.095 Uiso 1 calc . . R .
C12_10 C 0.6960(2) 1.29804(15) 0.40555(14) 0.060 Uani 1 d . . . .
H12_10 H 0.7335 1.3151 0.3944 0.072 Uiso 1 calc . . R .
C1_11 C 0.79843(15) 1.27674(10) 0.01532(10) 0.036 Uani 1 d . . D .
H1A_11 H 0.8178 1.3017 0.0204 0.043 Uiso 0.37 calc H 1 R .
H1B_11 H 0.8175 1.2998 0.0229 0.043 Uiso 0.63 calc H 2 R .
C2_11 C 0.73481(14) 1.26403(11) 0.03993(10) 0.033 Uani 1 d H . . .
O3_11 O 0.70994(10) 1.22714(8) 0.04528(7) 0.039 Uani 1 d . . . .
N4_11 N 0.70862(12) 1.29552(10) 0.05268(9) 0.039 Uani 1 d . . . .
H4_11 H 0.7291 1.3211 0.0481 0.047 Uiso 1 calc H . R .
C5_11 C 0.64619(17) 1.28846(14) 0.07431(13) 0.052 Uani 1 d H . . .
H5A_11 H 0.6346 1.3152 0.0813 0.077 Uiso 1 calc . . R .
H5B_11 H 0.6427 1.2603 0.0990 0.077 Uiso 1 calc . . R .
H5C_11 H 0.6194 1.2851 0.0571 0.077 Uiso 1 calc . . R .
C6A_11 C 0.7961(7) 1.2923(5) -0.0322(5) 0.048 Uani 0.37 d H 1 . U
H6AA_11 H 0.7756 1.2672 -0.0360 0.057 Uiso 0.37 calc H 1 R .
H6AB_11 H 0.7717 1.3202 -0.0408 0.057 Uiso 0.37 calc H 1 R .
C7A_11 C 0.8571(2) 1.3025(3) -0.0582(3) 0.044 Uani 0.37 d H 1 . U
C8A_11 C 0.8573(2) 1.2823(3) -0.0860(3) 0.040 Uani 0.37 d H 1 G U
H8A_11 H 0.8217 1.2670 -0.0862 0.048 Uiso 0.37 calc H 1 R .
C9A_11 C 0.9096(2) 1.2845(3) -0.1136(2) 0.036 Uani 0.37 d H 1 G U
H9A_11 H 0.9098 1.2707 -0.1327 0.043 Uiso 0.37 calc H 1 R .
C10A_11 C 0.9617(2) 1.3070(3) -0.11341(19) 0.037 Uani 0.37 d H 1 G U
H10A_11 H 0.9975 1.3085 -0.1323 0.044 Uiso 0.37 calc H 1 R .
C11A_11 C 0.9615(2) 1.3272(2) -0.0856(2) 0.039 Uani 0.37 d H 1 G U
H11A_11 H 0.9971 1.3426 -0.0854 0.047 Uiso 0.37 calc H 1 R .
C12A_11 C 0.9092(3) 1.3250(3) -0.0580(2) 0.039 Uani 0.37 d H 1 G U
H12A_11 H 0.9091 1.3388 -0.0389 0.046 Uiso 0.37 calc H 1 R .
C6B_11 C 0.7937(3) 1.2991(2) -0.0287(2) 0.029 Uani 0.63 d H 2 D .
H6BA_11 H 0.7792 1.3308 -0.0345 0.034 Uiso 0.63 calc H 2 R .
H6BB_11 H 0.7632 1.2813 -0.0341 0.034 Uiso 0.63 calc H 2 R .
C7B_11 C 0.85354(17) 1.3018(2) -0.05762(17) 0.043 Uani 0.63 d H 2 D .
C8B_11 C 0.86663(18) 1.27872(18) -0.08371(18) 0.051 Uani 0.63 d H 2 DG .
H8B_11 H 0.8374 1.2577 -0.0841 0.062 Uiso 0.63 calc H 2 R .
C9B_11 C 0.9224(2) 1.2864(2) -0.10926(16) 0.072 Uani 0.63 d H 2 G .
H9B_11 H 0.9314 1.2706 -0.1271 0.086 Uiso 0.63 calc H 2 R .
C10B_11 C 0.96517(17) 1.3171(2) -0.10871(16) 0.092 Uani 0.63 d H 2 G .
H10B_11 H 1.0033 1.3223 -0.1262 0.110 Uiso 0.63 calc H 2 R .
C11B_11 C 0.9521(2) 1.34011(19) -0.08262(19) 0.088 Uani 0.63 d H 2 G .
H11B_11 H 0.9813 1.3611 -0.0822 0.106 Uiso 0.63 calc H 2 R .
C12B_11 C 0.8963(2) 1.3325(2) -0.05707(17) 0.075 Uani 0.63 d H 2 DG .
H12B_11 H 0.8873 1.3482 -0.0392 0.090 Uiso 0.63 calc H 2 R .
C1_12 C 0.87504(13) 0.84296(10) 0.10171(9) 0.028 Uani 1 d . . . .
H1_12 H 0.9006 0.8628 0.0755 0.034 Uiso 1 calc . . R .
C2_12 C 0.81464(13) 0.86455(10) 0.10589(9) 0.029 Uani 1 d . . . .
O3_12 O 0.77917(10) 0.85020(9) 0.13857(7) 0.045 Uani 1 d . . . .
N4_12 N 0.79852(12) 0.89480(9) 0.07260(8) 0.035 Uani 1 d . . . .
H4_12 H 0.8256 0.9047 0.0502 0.042 Uiso 1 calc . . R .
C5_12 C 0.73847(15) 0.91211(13) 0.07147(11) 0.040 Uani 1 d . . . .
H5A_12 H 0.7362 0.9340 0.0441 0.061 Uiso 1 calc . . R .
H5B_12 H 0.7290 0.9279 0.0902 0.061 Uiso 1 calc . . R .
H5C_12 H 0.7093 0.8862 0.0794 0.061 Uiso 1 calc . . R .
C6_12 C 0.86599(15) 0.79496(11) 0.10172(11) 0.036 Uani 1 d . . . .
H6A_12 H 0.9060 0.7818 0.0972 0.043 Uiso 1 calc . . R .
H6B_12 H 0.8439 0.7744 0.1285 0.043 Uiso 1 calc . . R .
C7_12 C 0.83123(15) 0.79576(10) 0.06969(10) 0.034 Uani 1 d . . . .
C8_12 C 0.85990(15) 0.80474(12) 0.03004(10) 0.037 Uani 1 d . . . .
H8_12 H 0.9026 0.8092 0.0232 0.044 Uiso 1 calc . . R .
C9_12 C 0.82780(15) 0.80720(12) 0.00100(10) 0.038 Uani 1 d . . . .
H9_12 H 0.8483 0.8133 -0.0257 0.046 Uiso 1 calc . . R .
C10_12 C 0.76537(16) 0.80080(12) 0.01040(10) 0.041 Uani 1 d . . . .
H10_12 H 0.7430 0.8020 -0.0096 0.049 Uiso 1 calc . . R .
C11_12 C 0.73611(16) 0.79262(12) 0.04926(11) 0.041 Uani 1 d . . . .
H11_12 H 0.6933 0.7886 0.0559 0.049 Uiso 1 calc . . R .
C12_12 C 0.76835(14) 0.79031(11) 0.07828(11) 0.037 Uani 1 d . . . .
H12_12 H 0.7475 0.7849 0.1048 0.045 Uiso 1 calc . . R .
C1_13 C 0.84082(16) 0.78224(14) 0.45827(11) 0.053 Uani 1 d . . D .
H1A_13 H 0.8725 0.7611 0.4529 0.063 Uiso 0.30 calc I 1 R .
H1B_13 H 0.8720 0.7648 0.4471 0.063 Uiso 0.70 calc I 2 R .
C2_13 C 0.78228(15) 0.77773(12) 0.44494(11) 0.043 Uani 1 d I . . .
O3_13 O 0.74734(10) 0.80948(8) 0.43616(7) 0.041 Uani 1 d . . . .
N4_13 N 0.77045(15) 0.73633(11) 0.44458(12) 0.061 Uani 1 d . . . .
H4_13 H 0.7980 0.7152 0.4495 0.073 Uiso 1 calc I . R .
C5_13 C 0.7144(2) 0.72523(18) 0.4364(2) 0.085 Uani 1 d I . . .
H5A_13 H 0.7147 0.6934 0.4375 0.128 Uiso 1 calc . . R .
H5B_13 H 0.7091 0.7467 0.4095 0.128 Uiso 1 calc . . R .
H5C_13 H 0.6809 0.7280 0.4565 0.128 Uiso 1 calc . . R .
C6A_13 C 0.8254(7) 0.7760(5) 0.5026(4) 0.056 Uani 0.30 d I 1 D U
H6AA_13 H 0.8041 0.7454 0.5178 0.067 Uiso 0.30 calc I 1 R .
H6AB_13 H 0.7961 0.7998 0.5045 0.067 Uiso 0.30 calc I 1 R .
C7A_13 C 0.8770(4) 0.7788(3) 0.5249(3) 0.056 Uani 0.30 d I 1 . U
C8A_13 C 0.8949(4) 0.8226(2) 0.5213(3) 0.067 Uani 0.30 d I 1 DG U
H8A_13 H 0.8748 0.8492 0.5066 0.080 Uiso 0.30 calc I 1 R .
C9A_13 C 0.9424(5) 0.8274(3) 0.5392(3) 0.077 Uani 0.30 d I 1 G U
H9A_13 H 0.9547 0.8573 0.5368 0.092 Uiso 0.30 calc I 1 R .
C10A_13 C 0.9719(4) 0.7885(3) 0.5608(3) 0.078 Uani 0.30 d I 1 G U
H10A_13 H 1.0043 0.7918 0.5730 0.093 Uiso 0.30 calc I 1 R .
C11A_13 C 0.9539(4) 0.7448(3) 0.5644(3) 0.060 Uani 0.30 d I 1 G U
H11A_13 H 0.9740 0.7182 0.5791 0.072 Uiso 0.30 calc I 1 R .
C12A_13 C 0.9064(4) 0.7400(2) 0.5465(3) 0.050 Uani 0.30 d I 1 DG U
H12A_13 H 0.8942 0.7101 0.5489 0.060 Uiso 0.30 calc I 1 R .
C6C_13 C 0.8305(4) 0.7583(3) 0.5051(2) 0.103 Uani 0.70 d I 2 . .
H6CA_13 H 0.7998 0.7751 0.5168 0.124 Uiso 0.70 calc I 2 R .
H6CB_13 H 0.8147 0.7262 0.5136 0.124 Uiso 0.70 calc I 2 R .
C7C_13 C 0.8872(2) 0.7574(3) 0.52089(19) 0.136 Uani 0.70 d I 2 . U
C8C_13 C 0.9052(3) 0.7937(3) 0.5299(2) 0.155 Uani 0.70 d I 2 G U
H8C_13 H 0.8834 0.8214 0.5235 0.186 Uiso 0.70 calc I 2 R .
C9C_13 C 0.9553(4) 0.7895(3) 0.5483(3) 0.165 Uani 0.70 d I 2 G U
H9C_13 H 0.9676 0.8143 0.5545 0.199 Uiso 0.70 calc I 2 R .
C10C_13 C 0.9873(3) 0.7490(4) 0.5577(2) 0.169 Uani 0.70 d I 2 G U
H10C_13 H 1.0215 0.7461 0.5703 0.202 Uiso 0.70 calc I 2 R .
C11C_13 C 0.9693(3) 0.7127(3) 0.5487(2) 0.178 Uani 0.70 d I 2 G U
H11C_13 H 0.9911 0.6850 0.5551 0.214 Uiso 0.70 calc I 2 R .
C12C_13 C 0.9192(3) 0.7169(3) 0.5303(2) 0.166 Uani 0.70 d I 2 G U
H12C_13 H 0.9069 0.6921 0.5241 0.200 Uiso 0.70 calc I 2 R .
C1_14 C 0.87585(14) 0.55552(11) 0.80148(10) 0.032 Uani 1 d . . . .
C2_14 C 0.92666(12) 0.53874(11) 0.78393(9) 0.029 Uani 1 d . . . .
C3_14 C 0.95120(13) 0.56489(10) 0.74381(10) 0.031 Uani 1 d . . . .
H3_14 H 0.9850 0.5534 0.7312 0.038 Uiso 1 calc . . R .
C4_14 C 0.92864(13) 0.60716(11) 0.72126(9) 0.030 Uani 1 d . . . .
C5_14 C 0.87881(14) 0.62303(10) 0.73970(10) 0.031 Uani 1 d . . . .
C6_14 C 0.85001(13) 0.59732(10) 0.77950(9) 0.030 Uani 1 d . . . .
O7_14 O 0.84773(10) 0.53359(8) 0.84075(7) 0.037 Uani 1 d . . . .
H7_14 H 0.8658 0.5093 0.8518 0.055 Uiso 1 calc . . R .
O8_14 O 0.85731(10) 0.66405(7) 0.71744(7) 0.035 Uani 1 d . . . .
H8_14 H 0.8270 0.6703 0.7314 0.052 Uiso 1 calc . . R .
C9_14 C 0.95505(13) 0.63477(11) 0.67714(9) 0.030 Uani 1 d . . . .
H9_14 H 0.9417 0.6672 0.6711 0.037 Uiso 1 calc . . R .
C10_14 C 1.02479(13) 0.63786(12) 0.66709(10) 0.036 Uani 1 d . . . .
H10A_14 H 1.0399 0.6061 0.6739 0.043 Uiso 1 calc . . R .
H10B_14 H 1.0377 0.6551 0.6377 0.043 Uiso 1 calc . . R .
C11_14 C 1.05380(15) 0.66157(12) 0.68937(12) 0.041 Uani 1 d . . . .
H11_14 H 1.0455 0.6412 0.7187 0.049 Uiso 1 calc . . R .
C12_14 C 1.12192(16) 0.66618(15) 0.67527(13) 0.055 Uani 1 d . . . .
H12A_14 H 1.1378 0.6356 0.6784 0.082 Uiso 1 calc . . R .
H12B_14 H 1.1406 0.6787 0.6915 0.082 Uiso 1 calc . . R .
H12C_14 H 1.1313 0.6872 0.6468 0.082 Uiso 1 calc . . R .
C13_14 C 1.0286(2) 0.70875(15) 0.68463(19) 0.075 Uani 1 d . . . .
H13A_14 H 0.9847 0.7055 0.6938 0.113 Uiso 1 calc . . R .
H13B_14 H 1.0378 0.7298 0.6562 0.113 Uiso 1 calc . . R .
H13C_14 H 1.0471 0.7214 0.7008 0.113 Uiso 1 calc . . R .
C21_14 C 0.87661(13) 0.63781(11) 0.63447(9) 0.031 Uani 1 d . . . .
C22_14 C 0.92734(13) 0.61733(10) 0.65029(9) 0.029 Uani 1 d . . . .
C23_14 C 0.95095(13) 0.58052(11) 0.64010(10) 0.033 Uani 1 d . . . .
H23_14 H 0.9857 0.5664 0.6505 0.039 Uiso 1 calc . . R .
C24_14 C 0.92692(13) 0.56331(11) 0.61586(10) 0.032 Uani 1 d . . . .
C25_14 C 0.87636(13) 0.58494(12) 0.60088(9) 0.033 Uani 1 d . . . .
C26_14 C 0.85024(13) 0.62189(11) 0.60994(9) 0.032 Uani 1 d . . . .
O27_14 O 0.84911(10) 0.67347(8) 0.64219(7) 0.036 Uani 1 d . . . .
H27_14 H 0.8675 0.6806 0.6573 0.054 Uiso 1 calc . . R .
O28_14 O 0.85252(9) 0.56945(8) 0.57576(7) 0.037 Uani 1 d . . . .
H28_14 H 0.8222 0.5848 0.5688 0.055 Uiso 1 calc . . R .
C29_14 C 0.95338(14) 0.52352(11) 0.60530(10) 0.034 Uani 1 d . . . .
H29_14 H 0.9411 0.5271 0.5793 0.041 Uiso 1 calc . . R .
C30_14 C 1.02344(14) 0.52451(13) 0.59773(11) 0.042 Uani 1 d . . . .
H30A_14 H 1.0388 0.5551 0.5770 0.050 Uiso 1 calc . . R .
H30B_14 H 1.0373 0.5211 0.6229 0.050 Uiso 1 calc . . R .
C31_14 C 1.0510(2) 0.48633(19) 0.58388(15) 0.067 Uani 1 d . . . .
H31_14 H 1.0306 0.4560 0.6030 0.080 Uiso 1 calc . . R .
C32_14 C 1.1185(2) 0.4837(2) 0.58646(18) 0.091 Uani 1 d . . . .
H32A_14 H 1.1233 0.4787 0.6139 0.136 Uiso 1 calc . . R .
H32B_14 H 1.1397 0.5128 0.5675 0.136 Uiso 1 calc . . R .
H32C_14 H 1.1356 0.4579 0.5796 0.136 Uiso 1 calc . . R .
C33_14 C 1.0404(2) 0.4940(3) 0.5429(2) 0.109 Uani 1 d . . . .
H33A_14 H 0.9969 0.4954 0.5426 0.163 Uiso 1 calc . . R .
H33B_14 H 1.0568 0.4684 0.5355 0.163 Uiso 1 calc . . R .
H33C_14 H 1.0606 0.5233 0.5234 0.163 Uiso 1 calc . . R .
C41_14 C 0.87603(14) 0.45592(12) 0.63147(10) 0.034 Uani 1 d . . . .
C42_14 C 0.92726(14) 0.47692(11) 0.63614(10) 0.033 Uani 1 d . . . .
C43_14 C 0.95129(13) 0.45235(11) 0.67054(10) 0.032 Uani 1 d . . . .
H43_14 H 0.9846 0.4664 0.6750 0.038 Uiso 1 calc . . R .
C44_14 C 0.93033(13) 0.40911(11) 0.69873(10) 0.032 Uani 1 d . . . .
C45_14 C 0.88015(14) 0.38933(11) 0.69265(10) 0.035 Uani 1 d . . . .
C46_14 C 0.85197(14) 0.41255(11) 0.65955(10) 0.034 Uani 1 d . . . .
O47_14 O 0.84781(10) 0.47633(8) 0.59900(7) 0.041 Uani 1 d . . . .
H47_14 H 0.8655 0.5019 0.5838 0.061 Uiso 1 calc . . R .
O48_14 O 0.85927(10) 0.34643(8) 0.72007(7) 0.039 Uani 1 d . . . .
H48_14 H 0.8290 0.3382 0.7135 0.059 Uiso 1 calc . . R .
C49_14 C 0.95978(13) 0.38298(11) 0.73551(10) 0.033 Uani 1 d . . . .
H49_14 H 0.9485 0.3494 0.7444 0.039 Uiso 1 calc . . R .
C50_14 C 1.02843(13) 0.38724(12) 0.72581(10) 0.036 Uani 1 d . . . .
H50A_14 H 1.0410 0.4201 0.7177 0.044 Uiso 1 calc . . R .
H50B_14 H 1.0425 0.3786 0.7024 0.044 Uiso 1 calc . . R .
C51_14 C 1.06016(15) 0.35733(14) 0.76053(12) 0.046 Uani 1 d . . . .
H51_14 H 1.0480 0.3679 0.7833 0.055 Uiso 1 calc . . R .
C52_14 C 1.0423(2) 0.30631(15) 0.77582(16) 0.069 Uani 1 d . . . .
H52A_14 H 0.9984 0.3021 0.7846 0.103 Uiso 1 calc . . R .
H52B_14 H 1.0623 0.2888 0.7986 0.103 Uiso 1 calc . . R .
H52C_14 H 1.0548 0.2950 0.7542 0.103 Uiso 1 calc . . R .
C53_14 C 1.12822(16) 0.36548(18) 0.74663(14) 0.063 Uani 1 d . . . .
H53A_14 H 1.1384 0.3987 0.7369 0.095 Uiso 1 calc . . R .
H53B_14 H 1.1414 0.3545 0.7248 0.095 Uiso 1 calc . . R .
H53C_14 H 1.1487 0.3484 0.7693 0.095 Uiso 1 calc . . R .
C61_14 C 0.88101(13) 0.37334(10) 0.79784(10) 0.030 Uani 1 d . . . .
C62_14 C 0.93128(13) 0.39760(11) 0.77009(10) 0.032 Uani 1 d . . . .
C63_14 C 0.95345(13) 0.43632(11) 0.77448(10) 0.031 Uani 1 d . . . .
H63_14 H 0.9873 0.4533 0.7553 0.037 Uiso 1 calc . . R .
C64_14 C 0.92981(13) 0.45136(10) 0.80436(10) 0.030 Uani 1 d . . . .
C65_14 C 0.87829(13) 0.42660(11) 0.83121(10) 0.031 Uani 1 d . . . .
C66_14 C 0.85280(13) 0.38829(10) 0.82804(10) 0.030 Uani 1 d . . . .
O67_14 O 0.85591(10) 0.33439(8) 0.79741(7) 0.038 Uani 1 d . . . .
H67_14 H 0.8757 0.3280 0.7785 0.057 Uiso 1 calc . . R .
O68_14 O 0.85199(9) 0.44128(7) 0.86127(7) 0.034 Uani 1 d . . . .
H68_14 H 0.8217 0.4240 0.8752 0.051 Uiso 1 calc . . R .
C69_14 C 0.95463(13) 0.49378(10) 0.80862(10) 0.031 Uani 1 d . . . .
H69_14 H 0.9423 0.4893 0.8376 0.037 Uiso 1 calc . . R .
C70_14 C 1.02432(13) 0.49760(11) 0.79917(10) 0.033 Uani 1 d . . . .
H70A_14 H 1.0380 0.5000 0.7711 0.040 Uiso 1 calc . . R .
H70B_14 H 1.0375 0.5267 0.8006 0.040 Uiso 1 calc . . R .
C71_14 C 1.05550(14) 0.45777(11) 0.82668(11) 0.038 Uani 1 d . . . .
H71_14 H 1.0441 0.4286 0.8241 0.046 Uiso 1 calc . . R .
C72_14 C 1.03678(18) 0.45175(15) 0.87098(13) 0.055 Uani 1 d . . . .
H72A_14 H 1.0578 0.4257 0.8879 0.082 Uiso 1 calc . . R .
H72B_14 H 0.9930 0.4456 0.8793 0.082 Uiso 1 calc . . R .
H72C_14 H 1.0476 0.4802 0.8739 0.082 Uiso 1 calc . . R .
C73_14 C 1.12389(15) 0.46634(13) 0.81358(13) 0.049 Uani 1 d . . . .
H73A_14 H 1.1444 0.4406 0.8313 0.073 Uiso 1 calc . . R .
H73B_14 H 1.1355 0.4954 0.8153 0.073 Uiso 1 calc . . R .
H73C_14 H 1.1357 0.4686 0.7857 0.073 Uiso 1 calc . . R .
C1_15 C 0.79409(13) 0.61026(10) 0.79830(9) 0.029 Uani 1 d . . . .
H1_15 H 0.7811 0.5954 0.8266 0.035 Uiso 1 calc . . R .
N2_15 N 0.76131(10) 0.64182(8) 0.77709(7) 0.027 Uani 1 d . . . .
N3_15 N 0.70838(11) 0.65019(8) 0.79835(7) 0.027 Uani 1 d . . . .
H3_15 H 0.7020 0.6381 0.8249 0.033 Uiso 1 calc . . R .
C4_15 C 0.66586(13) 0.67671(10) 0.77909(8) 0.025 Uani 1 d . . . .
O5_15 O 0.61810(8) 0.68251(7) 0.79910(6) 0.026 Uani 1 d . . . .
N6_15 N 0.67677(11) 0.69433(9) 0.73846(7) 0.032 Uani 1 d . . . .
H6_15 H 0.7110 0.6886 0.7255 0.038 Uiso 1 calc . . R .
C11_15 C 0.79680(13) 0.64434(11) 0.59554(9) 0.032 Uani 1 d . . . .
H11_15 H 0.7863 0.6729 0.5981 0.038 Uiso 1 calc . . R .
N12_15 N 0.76319(11) 0.62707(9) 0.57949(8) 0.034 Uani 1 d . . . .
N13_15 N 0.71397(11) 0.65217(9) 0.56649(8) 0.032 Uani 1 d . . . .
H13_15 H 0.7123 0.6815 0.5633 0.039 Uiso 1 calc . . R .
C14_15 C 0.66866(14) 0.63219(11) 0.55864(10) 0.033 Uani 1 d . . . .
O15_15 O 0.62321(9) 0.65478(8) 0.54805(7) 0.034 Uani 1 d . . . .
N16_15 N 0.67388(13) 0.58791(10) 0.56308(10) 0.043 Uani 1 d J . . .
H16_15 H 0.7030 0.5720 0.5748 0.052 Uiso 1 calc . . R .
C21_15 C 0.79862(14) 0.39404(12) 0.65308(10) 0.038 Uani 1 d . . . .
H21_15 H 0.7874 0.4069 0.6273 0.045 Uiso 1 calc . . R .
N22_15 N 0.76579(12) 0.36033(10) 0.68171(9) 0.038 Uani 1 d . . . .
N23_15 N 0.71604(12) 0.34650(10) 0.67075(9) 0.041 Uani 1 d . . . .
H23_15 H 0.7153 0.3537 0.6451 0.050 Uiso 1 calc . . R .
C24_15 C 0.66872(14) 0.32218(10) 0.69898(10) 0.035 Uani 1 d . . . .
O25_15 O 0.62428(10) 0.31194(8) 0.68804(8) 0.041 Uani 1 d . . . .
N26_15 N 0.67410(12) 0.31038(9) 0.73747(8) 0.036 Uani 1 d K . . .
H26_15 H 0.7065 0.3202 0.7427 0.043 Uiso 1 calc . . R .
C31_15 C 0.79783(13) 0.36395(11) 0.85360(10) 0.031 Uani 1 d . . . .
H31_15 H 0.7871 0.3348 0.8537 0.037 Uiso 1 calc . . R .
N32_15 N 0.76323(11) 0.38088(8) 0.87618(8) 0.029 Uani 1 d . . . .
N33_15 N 0.71208(11) 0.35340(9) 0.89921(8) 0.030 Uani 1 d . . . .
H33_15 H 0.7095 0.3243 0.9018 0.036 Uiso 1 calc . . R .
C34_15 C 0.66628(13) 0.37121(10) 0.91763(8) 0.027 Uani 1 d . . . .
O35_15 O 0.62330(9) 0.34526(7) 0.94125(6) 0.032 Uani 1 d . . . .
N36_15 N 0.66850(12) 0.41696(8) 0.90847(8) 0.031 Uani 1 d . . . .
H36_15 H 0.6942 0.4347 0.8872 0.038 Uiso 1 calc . . R .
C1_16 C 0.63379(13) 0.72224(11) 0.71594(9) 0.031 Uani 1 d . . . .
H1_16 H 0.5923 0.7120 0.7322 0.037 Uiso 1 calc . . R .
C2_16 C 0.64331(13) 0.77396(11) 0.70640(9) 0.030 Uani 1 d . . . .
O3_16 O 0.69348(9) 0.79200(8) 0.70205(7) 0.039 Uani 1 d . . . .
N4_16 N 0.59340(12) 0.79815(9) 0.70156(8) 0.035 Uani 1 d . . . .
H4_16 H 0.5586 0.7832 0.7064 0.042 Uiso 1 calc . . R .
C5_16 C 0.59427(15) 0.84786(12) 0.68870(12) 0.040 Uani 1 d . . . .
H5A_16 H 0.5531 0.8588 0.6870 0.061 Uiso 1 calc . . R .
H5B_16 H 0.6202 0.8620 0.6621 0.061 Uiso 1 calc . . R .
H5C_16 H 0.6101 0.8567 0.7082 0.061 Uiso 1 calc . . R .
C6_16 C 0.63752(14) 0.71549(11) 0.67618(9) 0.033 Uani 1 d . . . .
H6A_16 H 0.6127 0.7388 0.6591 0.040 Uiso 1 calc . . R .
H6B_16 H 0.6799 0.7212 0.6617 0.040 Uiso 1 calc . . R .
C7_16 C 0.61644(15) 0.66795(11) 0.68156(9) 0.036 Uani 1 d . . . .
C8_16 C 0.6536(2) 0.64012(14) 0.66717(12) 0.055 Uani 1 d . . . .
H8_16 H 0.6943 0.6500 0.6548 0.066 Uiso 1 calc . . R .
C9_16 C 0.6315(2) 0.59718(15) 0.67068(13) 0.061 Uani 1 d . . . .
H9_16 H 0.6573 0.5784 0.6600 0.073 Uiso 1 calc . . R .
C10_16 C 0.5738(2) 0.58178(14) 0.68906(12) 0.055 Uani 1 d . . . .
H10_16 H 0.5597 0.5522 0.6919 0.067 Uiso 1 calc . . R .
C11_16 C 0.53612(19) 0.60939(13) 0.70342(12) 0.050 Uani 1 d . . . .
H11_16 H 0.4955 0.5993 0.7160 0.060 Uiso 1 calc . . R .
C12_16 C 0.55767(16) 0.65203(12) 0.69941(11) 0.043 Uani 1 d . . . .
H12_16 H 0.5312 0.6711 0.7093 0.052 Uiso 1 calc . . R .
C1_17 C 0.63341(16) 0.56549(12) 0.54922(12) 0.043 Uani 1 d . . . .
H1A_17 H 0.5906 0.5700 0.5601 0.052 Uiso 0.65 calc J 1 R .
H1B_17 H 0.5913 0.5727 0.5589 0.052 Uiso 0.35 calc J 2 R .
C2_17 C 0.64384(16) 0.58544(12) 0.50261(13) 0.047 Uani 1 d J . . .
O3_17 O 0.69113(12) 0.60620(10) 0.48226(9) 0.058 Uani 1 d . . . .
N4_17 N 0.59840(15) 0.57806(11) 0.48735(10) 0.051 Uani 1 d . . . .
H4_17 H 0.5668 0.5612 0.5038 0.061 Uiso 1 calc J . R .
C5_17 C 0.5987(2) 0.59699(16) 0.44389(14) 0.065 Uani 1 d J . . .
H5A_17 H 0.5609 0.5876 0.4388 0.097 Uiso 1 calc . . R .
H5B_17 H 0.6330 0.5851 0.4304 0.097 Uiso 1 calc . . R .
H5C_17 H 0.6024 0.6309 0.4334 0.097 Uiso 1 calc . . R .
C6A_17 C 0.6443(3) 0.5137(2) 0.56154(18) 0.042 Uani 0.65 d J 1 . U
H6AA_17 H 0.6876 0.5085 0.5539 0.051 Uiso 0.65 calc J 1 R .
H6AB_17 H 0.6202 0.5000 0.5484 0.051 Uiso 0.65 calc J 1 R .
C7A_17 C 0.62177(16) 0.48980(13) 0.61325(10) 0.042 Uani 0.65 d J 1 . .
C8A_17 C 0.66292(15) 0.46481(14) 0.63691(14) 0.063 Uani 0.65 d J 1 G .
H8A_17 H 0.7030 0.4619 0.6246 0.076 Uiso 0.65 calc J 1 R .
C9A_17 C 0.6455(2) 0.44409(14) 0.67854(13) 0.071 Uani 0.65 d J 1 G .
H9A_17 H 0.6736 0.4270 0.6947 0.085 Uiso 0.65 calc J 1 R .
C10A_17 C 0.5868(2) 0.44834(16) 0.69652(9) 0.083 Uani 0.65 d J 1 G .
H10A_17 H 0.5749 0.4342 0.7250 0.100 Uiso 0.65 calc J 1 R .
C11A_17 C 0.54568(17) 0.47333(16) 0.67286(12) 0.071 Uani 0.65 d J 1 G .
H11A_17 H 0.5056 0.4762 0.6851 0.085 Uiso 0.65 calc J 1 R .
C12A_17 C 0.56315(15) 0.49405(14) 0.63123(12) 0.052 Uani 0.65 d J 1 G .
H12A_17 H 0.5350 0.5111 0.6151 0.063 Uiso 0.65 calc J 1 R .
C6B_17 C 0.6415(5) 0.5119(4) 0.5731(3) 0.033 Uani 0.35 d J 2 . U
H6B_17 H 0.6488 0.4934 0.5576 0.040 Uiso 0.35 calc J 2 R .
C7B_17 C 0.6394(3) 0.4931(3) 0.60730(19) 0.057 Uani 0.35 d J 2 . .
C8B_17 C 0.6901(2) 0.4829(3) 0.6255(2) 0.060 Uani 0.35 d J 2 G .
H8B_17 H 0.7294 0.4888 0.6094 0.072 Uiso 0.35 calc J 2 R .
C9B_17 C 0.6834(3) 0.4643(3) 0.6673(3) 0.077 Uani 0.35 d J 2 G .
H9B_17 H 0.7180 0.4574 0.6798 0.093 Uiso 0.35 calc J 2 R .
C10B_17 C 0.6259(4) 0.4559(3) 0.69088(19) 0.066 Uani 0.35 d J 2 G .
H10B_17 H 0.6212 0.4431 0.7194 0.079 Uiso 0.35 calc J 2 R .
C11B_17 C 0.5751(3) 0.4660(3) 0.6727(2) 0.079 Uani 0.35 d J 2 G .
H11B_17 H 0.5358 0.4602 0.6888 0.095 Uiso 0.35 calc J 2 R .
C12B_17 C 0.5819(2) 0.4846(3) 0.6309(2) 0.060 Uani 0.35 d J 2 G .
H12B_17 H 0.5473 0.4915 0.6184 0.072 Uiso 0.35 calc J 2 R .
C1_18 C 0.62858(16) 0.28198(12) 0.77096(12) 0.046 Uani 1 d . . . .
H1A_18 H 0.5875 0.2923 0.7652 0.055 Uiso 0.69 calc K 1 R .
H1B_18 H 0.5873 0.2924 0.7657 0.055 Uiso 0.31 calc K 2 R .
C2_18 C 0.63358(18) 0.23150(13) 0.77768(13) 0.054 Uani 1 d K . . .
O3_18 O 0.68344(13) 0.21336(9) 0.77645(10) 0.062 Uani 1 d . . . .
N4A_18 N 0.5815(2) 0.20805(18) 0.7905(2) 0.070 Uani 0.67 d K 1 . .
H4A_18 H 0.5480 0.2234 0.7901 0.084 Uiso 0.67 calc K 1 R .
C5A_18 C 0.5772(4) 0.1579(2) 0.8051(3) 0.082 Uani 0.67 d K 1 . .
H5AA_18 H 0.5345 0.1475 0.8132 0.123 Uiso 0.67 calc K 1 R .
H5AB_18 H 0.5976 0.1445 0.8284 0.123 Uiso 0.67 calc K 1 R .
H5AC_18 H 0.5965 0.1478 0.7837 0.123 Uiso 0.67 calc K 1 R .
N4B_18 N 0.5922(13) 0.2103(5) 0.7705(6) 0.188 Uani 0.33 d K 2 . U
H4B_18 H 0.5626 0.2264 0.7596 0.226 Uiso 0.33 calc K 2 R .
C5B_18 C 0.5918(17) 0.1581(5) 0.7798(9) 0.191 Uani 0.33 d K 2 . U
H5BA_18 H 0.5559 0.1492 0.7724 0.286 Uiso 0.33 calc K 2 R .
H5BB_18 H 0.5911 0.1410 0.8087 0.286 Uiso 0.33 calc K 2 R .
H5BC_18 H 0.6282 0.1509 0.7644 0.286 Uiso 0.33 calc K 2 R .
C6A_18 C 0.6378(4) 0.2880(2) 0.8102(2) 0.047 Uani 0.69 d K 1 . .
H6AA_18 H 0.6056 0.2694 0.8325 0.057 Uiso 0.69 calc K 1 R .
H6AB_18 H 0.6770 0.2748 0.8169 0.057 Uiso 0.69 calc K 1 R .
C7A_18 C 0.6372(3) 0.33635(18) 0.80830(15) 0.040 Uani 0.69 d K 1 . .
C8A_18 C 0.5829(2) 0.35511(18) 0.81461(15) 0.044 Uani 0.69 d K 1 . .
H8A_18 H 0.5469 0.3369 0.8203 0.053 Uiso 0.69 calc K 1 R .
C9A_18 C 0.5784(3) 0.40032(19) 0.81300(17) 0.051 Uani 0.69 d K 1 . .
H9A_18 H 0.5401 0.4125 0.8184 0.061 Uiso 0.69 calc K 1 R .
C10A_18 C 0.6319(3) 0.4276(2) 0.80317(17) 0.051 Uani 0.69 d K 1 . .
H10A_18 H 0.6300 0.4587 0.8013 0.061 Uiso 0.69 calc K 1 R .
C11A_18 C 0.6870(3) 0.4088(2) 0.79624(19) 0.055 Uani 0.69 d K 1 . .
H11A_18 H 0.7232 0.4270 0.7898 0.065 Uiso 0.69 calc K 1 R .
C12A_18 C 0.6899(2) 0.36315(19) 0.79867(17) 0.046 Uani 0.69 d K 1 . .
H12A_18 H 0.7281 0.3504 0.7937 0.055 Uiso 0.69 calc K 1 R .
C6B_18 C 0.6355(10) 0.2815(7) 0.8070(7) 0.062 Uani 0.31 d K 2 . U
H6B_18 H 0.6524 0.2591 0.8282 0.074 Uiso 0.31 calc K 2 R .
C7B_18 C 0.6053(4) 0.3323(3) 0.8032(3) 0.059 Uani 0.31 d K 2 . .
C8B_18 C 0.5503(4) 0.3468(3) 0.7912(3) 0.070 Uani 0.31 d K 2 G .
H8B_18 H 0.5270 0.3273 0.7842 0.083 Uiso 0.31 calc K 2 R .
C9B_18 C 0.5294(4) 0.3898(3) 0.7893(3) 0.069 Uani 0.31 d K 2 G .
H9B_18 H 0.4919 0.3997 0.7811 0.083 Uiso 0.31 calc K 2 R .
C10B_18 C 0.5636(5) 0.4184(3) 0.7995(3) 0.079 Uani 0.31 d K 2 G .
H10B_18 H 0.5493 0.4478 0.7982 0.095 Uiso 0.31 calc K 2 R .
C11B_18 C 0.6186(5) 0.4039(4) 0.8115(4) 0.116 Uani 0.31 d K 2 G .
H11B_18 H 0.6419 0.4234 0.8184 0.139 Uiso 0.31 calc K 2 R .
C12B_18 C 0.6394(4) 0.3609(4) 0.8133(3) 0.081 Uani 0.31 d K 2 G .
H12B_18 H 0.6770 0.3510 0.8216 0.097 Uiso 0.31 calc K 2 R .
C1_19 C 0.62984(14) 0.43803(10) 0.93245(9) 0.030 Uani 1 d . . . .
H1_19 H 0.5879 0.4242 0.9393 0.035 Uiso 1 calc . . R .
C2_19 C 0.65318(14) 0.42895(10) 0.97137(10) 0.032 Uani 1 d . . . .
O3_19 O 0.70778(11) 0.42673(9) 0.97185(8) 0.047 Uani 1 d . . . .
N4_19 N 0.61172(12) 0.42571(9) 1.00309(8) 0.035 Uani 1 d . . . .
H4_19 H 0.5734 0.4260 1.0009 0.042 Uiso 1 calc . . R .
C5_19 C 0.62623(17) 0.42173(13) 1.04137(11) 0.044 Uani 1 d . . . .
H5A_19 H 0.5888 0.4198 1.0605 0.066 Uiso 1 calc . . R .
H5B_19 H 0.6507 0.4490 1.0374 0.066 Uiso 1 calc . . R .
H5C_19 H 0.6490 0.3937 1.0521 0.066 Uiso 1 calc . . R .
C6_19 C 0.62849(15) 0.49024(10) 0.90912(10) 0.035 Uani 1 d . . . .
H6A_19 H 0.6047 0.5041 0.9270 0.042 Uiso 1 calc . . R .
H6B_19 H 0.6703 0.5035 0.9018 0.042 Uiso 1 calc . . R .
C7_19 C 0.60191(15) 0.50405(10) 0.87111(10) 0.034 Uani 1 d . . . .
C8_19 C 0.54651(15) 0.48590(12) 0.87157(10) 0.037 Uani 1 d . . . .
H8_19 H 0.5253 0.4635 0.8960 0.045 Uiso 1 calc . . R .
C9_19 C 0.52131(16) 0.49958(13) 0.83725(10) 0.044 Uani 1 d . . . .
H9_19 H 0.4830 0.4867 0.8384 0.052 Uiso 1 calc . . R .
C10_19 C 0.55138(17) 0.53185(13) 0.80117(11) 0.047 Uani 1 d . . . .
H10_19 H 0.5343 0.5411 0.7774 0.056 Uiso 1 calc . . R .
C11_19 C 0.60627(19) 0.55027(13) 0.80034(11) 0.049 Uani 1 d . . . .
H11_19 H 0.6269 0.5728 0.7758 0.059 Uiso 1 calc . . R .
C12_19 C 0.63253(18) 0.53678(12) 0.83464(11) 0.045 Uani 1 d . . . .
H12_19 H 0.6709 0.5497 0.8333 0.054 Uiso 1 calc . . R .
C1_20 C 0.38166(13) 0.36804(10) 0.75916(9) 0.029 Uani 1 d . . . .
C2_20 C 0.33113(12) 0.38533(10) 0.77614(9) 0.026 Uani 1 d . . . .
C3_20 C 0.30628(12) 0.42473(10) 0.75099(8) 0.024 Uani 1 d . . . .
H3_20 H 0.2721 0.4370 0.7625 0.029 Uiso 1 calc . . R .
C4_20 C 0.32865(13) 0.44698(10) 0.71019(9) 0.027 Uani 1 d . . . .
C5_20 C 0.37846(13) 0.42824(10) 0.69346(9) 0.028 Uani 1 d . . . .
C6_20 C 0.40613(12) 0.38936(10) 0.71737(9) 0.027 Uani 1 d . . . .
O7_20 O 0.41078(10) 0.33004(7) 0.78026(7) 0.035 Uani 1 d . . . .
H7_20 H 0.3936 0.3193 0.8045 0.053 Uiso 1 calc . . R .
O8_20 O 0.40042(9) 0.44973(7) 0.65289(6) 0.030 Uani 1 d . . . .
H8_20 H 0.4304 0.4357 0.6465 0.045 Uiso 1 calc . . R .
C9_20 C 0.30094(12) 0.49060(10) 0.68368(9) 0.025 Uani 1 d . . . .
H9_20 H 0.3119 0.4923 0.6554 0.030 Uiso 1 calc . . R .
C10_20 C 0.23140(13) 0.48856(11) 0.69405(10) 0.031 Uani 1 d L . . .
H10A_20 H 0.2167 0.4583 0.6958 0.037 Uiso 1 calc . . R .
H10B_20 H 0.2195 0.4895 0.7211 0.037 Uiso 1 calc . . R .
C11_20 C 0.19974(17) 0.52582(17) 0.66558(12) 0.063 Uani 1 d . . D .
C12_20 C 0.13181(16) 0.52048(15) 0.68020(13) 0.053 Uani 1 d L . D .
H12A_20 H 0.1199 0.4875 0.6938 0.080 Uiso 1 calc . . R .
H12B_20 H 0.1112 0.5347 0.6571 0.080 Uiso 1 calc . . R .
H12C_20 H 0.1204 0.5359 0.6991 0.080 Uiso 1 calc . . R .
C13A_20 C 0.2251(4) 0.5487(4) 0.6219(3) 0.089 Uani 0.53 d L 1 D .
H13A_20 H 0.1975 0.5721 0.6086 0.134 Uiso 0.53 calc L 1 R .
H13B_20 H 0.2302 0.5254 0.6098 0.134 Uiso 0.53 calc L 1 R .
H13C_20 H 0.2645 0.5636 0.6183 0.134 Uiso 0.53 calc L 1 R .
C13B_20 C 0.2204(4) 0.5715(3) 0.6461(3) 0.050 Uani 0.47 d L 2 D .
H13D_20 H 0.1919 0.5892 0.6290 0.075 Uiso 0.47 calc L 2 R .
H13E_20 H 0.2602 0.5730 0.6293 0.075 Uiso 0.47 calc L 2 R .
H13F_20 H 0.2238 0.5846 0.6660 0.075 Uiso 0.47 calc L 2 R .
C21_20 C 0.37844(12) 0.55843(10) 0.65587(9) 0.026 Uani 1 d . . . .
C22_20 C 0.32939(12) 0.53393(10) 0.68434(9) 0.025 Uani 1 d . . . .
C23_20 C 0.30602(12) 0.55041(10) 0.71436(9) 0.026 Uani 1 d . . . .
H23_20 H 0.2743 0.5327 0.7352 0.031 Uiso 1 calc . . R .
C24_20 C 0.32639(12) 0.59104(9) 0.71544(8) 0.023 Uani 1 d . . . .
C25_20 C 0.37411(12) 0.61610(10) 0.68488(9) 0.025 Uani 1 d . . . .
C26_20 C 0.40153(13) 0.59975(10) 0.65554(9) 0.026 Uani 1 d . . . .
O27_20 O 0.40616(9) 0.54526(7) 0.62556(6) 0.032 Uani 1 d . . . .
H27_20 H 0.3890 0.5208 0.6276 0.048 Uiso 1 calc . . R .
O28_20 O 0.39394(9) 0.65665(7) 0.68532(6) 0.027 Uani 1 d . . . .
H28_20 H 0.4222 0.6688 0.6657 0.041 Uiso 1 calc . . R .
C29_20 C 0.29859(12) 0.60805(10) 0.74810(9) 0.025 Uani 1 d . . . .
H29_20 H 0.3075 0.6423 0.7369 0.030 Uiso 1 calc . . R .
C30_20 C 0.22954(13) 0.60109(10) 0.75836(9) 0.030 Uani 1 d . . . .
H30A_20 H 0.2133 0.6164 0.7332 0.036 Uiso 1 calc . . R .
H30B_20 H 0.2195 0.5675 0.7683 0.036 Uiso 1 calc . . R .
C31_20 C 0.19698(13) 0.61936(11) 0.78961(10) 0.032 Uani 1 d . . . .
H31_20 H 0.2117 0.6024 0.8155 0.038 Uiso 1 calc . . R .
C32_20 C 0.12873(15) 0.60906(14) 0.79703(12) 0.048 Uani 1 d . . . .
H32A_20 H 0.1211 0.5757 0.8051 0.072 Uiso 1 calc . . R .
H32B_20 H 0.1130 0.6262 0.7722 0.072 Uiso 1 calc . . R .
H32C_20 H 0.1084 0.6187 0.8185 0.072 Uiso 1 calc . . R .
C33_20 C 0.21008(18) 0.67075(12) 0.77707(12) 0.049 Uani 1 d . . . .
H33A_20 H 0.1885 0.6810 0.7978 0.074 Uiso 1 calc . . R .
H33B_20 H 0.1966 0.6880 0.7515 0.074 Uiso 1 calc . . R .
H33C_20 H 0.2536 0.6765 0.7738 0.074 Uiso 1 calc . . R .
C41_20 C 0.38032(13) 0.60785(10) 0.78890(8) 0.025 Uani 1 d . . . .
C42_20 C 0.32890(12) 0.58698(9) 0.78494(8) 0.024 Uani 1 d . . . .
C43_20 C 0.30598(12) 0.54570(10) 0.81678(9) 0.025 Uani 1 d . . . .
H43_20 H 0.2722 0.5303 0.8142 0.030 Uiso 1 calc . . R .
C44_20 C 0.32975(12) 0.52598(9) 0.85181(8) 0.024 Uani 1 d . . . .
C45_20 C 0.37888(12) 0.54836(10) 0.85501(8) 0.024 Uani 1 d . . . .
C46_20 C 0.40603(12) 0.58875(10) 0.82375(8) 0.025 Uani 1 d . . . .
O47_20 O 0.40696(9) 0.64787(7) 0.76013(6) 0.031 Uani 1 d . . . .
H47_20 H 0.3881 0.6569 0.7408 0.046 Uiso 1 calc . . R .
O48_20 O 0.40249(9) 0.52982(7) 0.88971(6) 0.027 Uani 1 d . . . .
H48_20 H 0.4321 0.5466 0.8880 0.040 Uiso 1 calc . . R .
C49_20 C 0.30368(13) 0.48063(10) 0.88514(8) 0.026 Uani 1 d . . . .
H49_20 H 0.3169 0.4794 0.9102 0.031 Uiso 1 calc . . R .
C50_20 C 0.23444(13) 0.47844(10) 0.89380(9) 0.029 Uani 1 d . . . .
H50A_20 H 0.2197 0.4814 0.8690 0.035 Uiso 1 calc . . R .
H50B_20 H 0.2201 0.4477 0.9149 0.035 Uiso 1 calc . . R .
C51_20 C 0.20710(15) 0.51627(12) 0.90779(10) 0.038 Uani 1 d . . . .
H51_20 H 0.2248 0.5469 0.8874 0.045 Uiso 1 calc . . R .
C52_20 C 0.13933(18) 0.51670(19) 0.90943(16) 0.070 Uani 1 d . . . .
H52A_20 H 0.1307 0.5199 0.8832 0.105 Uiso 1 calc . . R .
H52B_20 H 0.1229 0.5429 0.9159 0.105 Uiso 1 calc . . R .
H52C_20 H 0.1206 0.4876 0.9302 0.105 Uiso 1 calc . . R .
C53_20 C 0.2206(2) 0.51148(17) 0.94742(14) 0.063 Uani 1 d . . . .
H53A_20 H 0.2645 0.5112 0.9462 0.094 Uiso 1 calc . . R .
H53B_20 H 0.2019 0.4824 0.9683 0.094 Uiso 1 calc . . R .
H53C_20 H 0.2043 0.5376 0.9540 0.094 Uiso 1 calc . . R .
C61_20 C 0.38336(13) 0.41995(9) 0.89122(9) 0.026 Uani 1 d . . . .
C62_20 C 0.33167(12) 0.43981(10) 0.87625(8) 0.025 Uani 1 d . . . .
C63_20 C 0.30861(13) 0.42118(9) 0.85262(8) 0.024 Uani 1 d . . . .
H63_20 H 0.2755 0.4358 0.8405 0.029 Uiso 1 calc . . R .
C64_20 C 0.33085(12) 0.38256(9) 0.84562(8) 0.025 Uani 1 d . . . .
C65_20 C 0.38102(12) 0.36266(9) 0.86262(9) 0.026 Uani 1 d . . . .
C66_20 C 0.40873(12) 0.38157(10) 0.88501(9) 0.027 Uani 1 d . . . .
O67_20 O 0.41126(9) 0.43578(7) 0.91431(6) 0.032 Uani 1 d . . . .
H67_20 H 0.3927 0.4583 0.9172 0.048 Uiso 1 calc . . R .
O68_20 O 0.40230(9) 0.32359(7) 0.85716(6) 0.030 Uani 1 d . . . .
H68_20 H 0.4322 0.3146 0.8687 0.045 Uiso 1 calc . . R .
C69_20 C 0.30239(12) 0.36175(10) 0.82110(9) 0.025 Uani 1 d . . . .
H69_20 H 0.3133 0.3285 0.8301 0.030 Uiso 1 calc . . R .
C70_20 C 0.23386(12) 0.36238(10) 0.82754(9) 0.027 Uani 1 d . . . .
H70A_20 H 0.2205 0.3579 0.8049 0.033 Uiso 1 calc . . R .
H70B_20 H 0.2215 0.3935 0.8264 0.033 Uiso 1 calc . . R .
C71_20 C 0.20033(14) 0.32591(11) 0.86722(10) 0.035 Uani 1 d . . . .
H71_20 H 0.2135 0.2948 0.8680 0.041 Uiso 1 calc . . R .
C72_20 C 0.13274(14) 0.32757(12) 0.86699(11) 0.041 Uani 1 d . . . .
H72A_20 H 0.1251 0.3251 0.8423 0.062 Uiso 1 calc . . R .
H72B_20 H 0.1178 0.3570 0.8680 0.062 Uiso 1 calc . . R .
H72C_20 H 0.1117 0.3017 0.8905 0.062 Uiso 1 calc . . R .
C73_20 C 0.21257(17) 0.32968(14) 0.90516(11) 0.049 Uani 1 d . . . .
H73A_20 H 0.2562 0.3286 0.9051 0.074 Uiso 1 calc . . R .
H73B_20 H 0.1917 0.3038 0.9287 0.074 Uiso 1 calc . . R .
H73C_20 H 0.1978 0.3591 0.9063 0.074 Uiso 1 calc . . R .
C1_21 C 0.45977(13) 0.36995(10) 0.70115(9) 0.029 Uani 1 d . . . .
H1_21 H 0.4793 0.3449 0.7185 0.035 Uiso 1 calc . . R .
N2_21 N 0.47981(11) 0.38727(9) 0.66314(8) 0.030 Uani 1 d . . . .
N3_21 N 0.53163(11) 0.36983(9) 0.64918(8) 0.031 Uani 1 d . . . .
H3_21 H 0.5491 0.3468 0.6659 0.038 Uiso 1 calc . . R .
C4_21 C 0.55597(14) 0.38867(11) 0.60897(10) 0.032 Uani 1 d M . . .
O5_21 O 0.53201(10) 0.42011(8) 0.58409(7) 0.040 Uani 1 d . . . .
N6_21 N 0.60727(12) 0.36904(10) 0.59960(8) 0.038 Uani 1 d . . D .
H6_21 H 0.6205 0.3462 0.6191 0.045 Uiso 0.57 calc M 2 R .
C11_21 C 0.45470(13) 0.62327(10) 0.62583(9) 0.028 Uani 1 d . . . .
H11_21 H 0.4744 0.6103 0.6074 0.033 Uiso 1 calc . . R .
N12_21 N 0.47424(11) 0.66159(8) 0.62499(7) 0.028 Uani 1 d . . . .
N13_21 N 0.52541(11) 0.68196(8) 0.59840(7) 0.029 Uani 1 d . . . .
H13_21 H 0.5442 0.6686 0.5826 0.035 Uiso 1 calc . . R .
C14_21 C 0.54766(12) 0.72306(10) 0.59617(8) 0.025 Uani 1 d . . . .
O15_21 O 0.52166(8) 0.74393(7) 0.61677(6) 0.028 Uani 1 d . . . .
N16_21 N 0.59923(10) 0.73827(8) 0.56881(7) 0.027 Uani 1 d . . . .
H16_21 H 0.6141 0.7212 0.5553 0.032 Uiso 1 calc . . R .
C21_21 C 0.45920(12) 0.61183(10) 0.82604(9) 0.025 Uani 1 d . . . .
H21_21 H 0.4788 0.6370 0.8030 0.030 Uiso 1 calc . . R .
N22_21 N 0.47987(11) 0.59860(8) 0.85879(7) 0.026 Uani 1 d . . . .
N23_21 N 0.53015(10) 0.62164(8) 0.85815(7) 0.027 Uani 1 d . . . .
H23_21 H 0.5479 0.6433 0.8354 0.032 Uiso 1 calc . . R .
C24_21 C 0.55369(12) 0.61182(10) 0.89232(9) 0.025 Uani 1 d . . . .
O25_21 O 0.53246(9) 0.57990(7) 0.92470(6) 0.032 Uani 1 d . . . .
N26_21 N 0.59996(11) 0.64130(9) 0.88750(8) 0.029 Uani 1 d . . . .
H26_21 H 0.6064 0.6672 0.8659 0.034 Uiso 1 calc . . R .
C31_21 C 0.46175(13) 0.36187(10) 0.90158(9) 0.029 Uani 1 d . . . .
H31_21 H 0.4822 0.3777 0.9135 0.035 Uiso 1 calc . . R .
N32_21 N 0.48160(11) 0.32326(9) 0.90043(8) 0.031 Uani 1 d . . . .
N33_21 N 0.53109(11) 0.30714(9) 0.91731(8) 0.032 Uani 1 d . . . .
H33_21 H 0.5478 0.3227 0.9287 0.038 Uiso 1 calc . . R .
C34_21 C 0.55474(13) 0.26680(11) 0.91648(9) 0.030 Uani 1 d . . . .
O35_21 O 0.53242(10) 0.24269(7) 0.90211(7) 0.036 Uani 1 d . . . .
N36_21 N 0.60354(11) 0.25500(8) 0.93457(8) 0.030 Uani 1 d . . . .
H36_21 H 0.6151 0.2727 0.9460 0.036 Uiso 1 calc . . R .
C1A_22 C 0.6422(6) 0.3849(4) 0.5599(4) 0.024 Uani 0.43 d M 1 . U
H1A_22 H 0.6272 0.4150 0.5424 0.028 Uiso 0.43 calc M 1 R .
C2A_22 C 0.7091(4) 0.3900(3) 0.5609(2) 0.018 Uani 0.43 d M 1 . U
O3A_22 O 0.7305(3) 0.36242(18) 0.58977(19) 0.029 Uani 0.43 d M 1 . .
N4A_22 N 0.7425(3) 0.4238(2) 0.53125(18) 0.029 Uani 0.43 d M 1 . .
C5A_22 C 0.8074(4) 0.4284(4) 0.5283(3) 0.049 Uani 0.43 d M 1 . .
H5AA_22 H 0.8237 0.4556 0.5042 0.073 Uiso 0.43 calc M 1 R .
H5AB_22 H 0.8265 0.4005 0.5264 0.073 Uiso 0.43 calc M 1 R .
H5AC_22 H 0.8157 0.4322 0.5523 0.073 Uiso 0.43 calc M 1 R .
C1B_22 C 0.6428(6) 0.3835(6) 0.5585(4) 0.068 Uani 0.57 d M 2 D U
H1B_22 H 0.6234 0.4114 0.5412 0.082 Uiso 0.57 calc M 2 R .
C2B_22 C 0.7051(6) 0.3994(5) 0.5595(4) 0.101 Uani 0.57 d M 2 D U
O3B_22 O 0.7315(4) 0.3748(4) 0.5883(3) 0.131 Uani 0.57 d M 2 D U
N4B_22 N 0.7298(4) 0.4369(4) 0.5258(4) 0.119 Uani 0.57 d M 2 D U
H4B_22 H 0.7098 0.4537 0.5069 0.143 Uiso 0.57 calc M 2 R .
C5B_22 C 0.7958(7) 0.4458(9) 0.5253(6) 0.230 Uani 0.57 d M 2 D U
H5BA_22 H 0.8119 0.4728 0.5010 0.345 Uiso 0.57 calc M 2 R .
H5BB_22 H 0.8187 0.4185 0.5254 0.345 Uiso 0.57 calc M 2 R .
H5BC_22 H 0.7994 0.4518 0.5492 0.345 Uiso 0.57 calc M 2 R .
C6_22 C 0.64143(16) 0.34819(16) 0.54087(13) 0.052 Uani 1 d . . . U
H6AA_22 H 0.6695 0.3593 0.5146 0.063 Uiso 0.43 calc M 1 R .
H6AB_22 H 0.6570 0.3190 0.5586 0.063 Uiso 0.43 calc M 1 R .
H6BC_22 H 0.6568 0.3190 0.5588 0.063 Uiso 0.57 calc M 2 R .
H6BD_22 H 0.6695 0.3588 0.5146 0.063 Uiso 0.57 calc M 2 R .
C7_22 C 0.58027(17) 0.33781(14) 0.53431(12) 0.048 Uani 1 d M . . .
C8_22 C 0.56064(19) 0.36239(15) 0.49843(13) 0.053 Uani 1 d . . . .
H8_22 H 0.5862 0.3863 0.4775 0.064 Uiso 1 calc M . R .
C9_22 C 0.50457(19) 0.35275(15) 0.49257(14) 0.057 Uani 1 d M . . .
H9_22 H 0.4917 0.3700 0.4678 0.068 Uiso 1 calc . . R .
C10_22 C 0.46753(19) 0.31854(15) 0.52226(15) 0.060 Uani 1 d . . . .
H10_22 H 0.4290 0.3118 0.5181 0.072 Uiso 1 calc M . R .
C11_22 C 0.4859(2) 0.29413(18) 0.55779(16) 0.070 Uani 1 d M . . .
H11_22 H 0.4602 0.2702 0.5785 0.084 Uiso 1 calc . . R .
C12_22 C 0.54272(19) 0.30419(16) 0.56409(14) 0.061 Uani 1 d . . . .
H12_22 H 0.5549 0.2875 0.5892 0.074 Uiso 1 calc M . R .
C1_23 C 0.63100(13) 0.78078(10) 0.56067(9) 0.028 Uani 1 d . . . .
H1_23 H 0.6053 0.7988 0.5745 0.034 Uiso 1 calc . . R .
C2_23 C 0.69010(14) 0.77104(11) 0.57645(9) 0.032 Uani 1 d . . . .
O3_23 O 0.71770(10) 0.73513(8) 0.57840(7) 0.040 Uani 1 d . . . .
N4_23 N 0.71069(12) 0.80297(10) 0.58671(9) 0.039 Uani 1 d . . . .
H4_23 H 0.6896 0.8279 0.5840 0.046 Uiso 1 calc . . R .
C5_23 C 0.76661(17) 0.79910(16) 0.60233(13) 0.055 Uani 1 d . . . .
H5A_23 H 0.7731 0.8266 0.6079 0.083 Uiso 1 calc . . R .
H5B_23 H 0.8005 0.7967 0.5823 0.083 Uiso 1 calc . . R .
H5C_23 H 0.7638 0.7714 0.6273 0.083 Uiso 1 calc . . R .
C6_23 C 0.64458(15) 0.81027(11) 0.51494(9) 0.036 Uani 1 d . . . .
H6A_23 H 0.6692 0.8383 0.5099 0.043 Uiso 1 calc . . R .
H6B_23 H 0.6684 0.7921 0.5008 0.043 Uiso 1 calc . . R .
C7_23 C 0.58719(15) 0.82459(11) 0.49831(9) 0.036 Uani 1 d . . . .
C8_23 C 0.56277(16) 0.80012(12) 0.47996(10) 0.040 Uani 1 d . . . .
H8_23 H 0.5830 0.7741 0.4771 0.047 Uiso 1 calc . . R .
C9_23 C 0.50907(17) 0.81287(13) 0.46557(11) 0.047 Uani 1 d . . . .
H9_23 H 0.4931 0.7961 0.4525 0.056 Uiso 1 calc . . R .
C10_23 C 0.47933(17) 0.84970(13) 0.47033(10) 0.046 Uani 1 d . . . .
H10_23 H 0.4421 0.8582 0.4611 0.055 Uiso 1 calc . . R .
C11_23 C 0.50345(17) 0.87480(13) 0.48867(11) 0.046 Uani 1 d . . . .
H11_23 H 0.4832 0.9007 0.4916 0.056 Uiso 1 calc . . R .
C12_23 C 0.55632(17) 0.86204(12) 0.50238(10) 0.042 Uani 1 d . . . .
H12_23 H 0.5724 0.8792 0.5151 0.051 Uiso 1 calc . . R .
C1_24 C 0.63909(13) 0.63128(10) 0.91698(9) 0.029 Uani 1 d . . . .
H1_24 H 0.6140 0.6179 0.9446 0.035 Uiso 1 calc . . R .
C2_24 C 0.68584(13) 0.59659(10) 0.91218(9) 0.028 Uani 1 d . . . .
O3_24 O 0.69810(10) 0.59007(7) 0.88041(6) 0.034 Uani 1 d . . . .
N4_24 N 0.71310(12) 0.57449(9) 0.94327(8) 0.034 Uani 1 d . . . .
H4_24 H 0.7006 0.5785 0.9659 0.041 Uiso 1 calc . . R .
C5_24 C 0.76267(16) 0.54403(13) 0.94135(11) 0.042 Uani 1 d . . . .
H5A_24 H 0.7762 0.5313 0.9674 0.063 Uiso 1 calc . . R .
H5B_24 H 0.7963 0.5616 0.9203 0.063 Uiso 1 calc . . R .
H5C_24 H 0.7490 0.5186 0.9351 0.063 Uiso 1 calc . . R .
C6_24 C 0.67145(14) 0.67679(10) 0.91143(9) 0.030 Uani 1 d . . . .
H6A_24 H 0.6405 0.6991 0.9142 0.037 Uiso 1 calc . . R .
H6B_24 H 0.6949 0.6702 0.9333 0.037 Uiso 1 calc . . R .
C7_24 C 0.71367(14) 0.69931(11) 0.87138(10) 0.033 Uani 1 d . . . .
C8_24 C 0.77341(15) 0.68595(12) 0.86659(11) 0.040 Uani 1 d . . . .
H8_24 H 0.7874 0.6626 0.8886 0.048 Uiso 1 calc . . R .
C9_24 C 0.81280(17) 0.70653(14) 0.82991(13) 0.054 Uani 1 d . . . .
H9_24 H 0.8535 0.6975 0.8267 0.064 Uiso 1 calc . . R .
C10_24 C 0.7909(2) 0.74113(14) 0.79757(12) 0.055 Uani 1 d . . . .
H10_24 H 0.8169 0.7555 0.7723 0.067 Uiso 1 calc . . R .
C11_24 C 0.7323(2) 0.75392(13) 0.80269(12) 0.053 Uani 1 d . . . .
H11_24 H 0.7180 0.7772 0.7808 0.063 Uiso 1 calc . . R .
C12_24 C 0.69351(16) 0.73371(11) 0.83898(10) 0.039 Uani 1 d . . . .
H12_24 H 0.6530 0.7432 0.8419 0.046 Uiso 1 calc . . R .
C1_25 C 0.63746(14) 0.21445(10) 0.93589(10) 0.031 Uani 1 d . . . .
H1_25 H 0.6126 0.1930 0.9298 0.037 Uiso 1 calc . . R .
C2_25 C 0.69586(15) 0.22876(11) 0.90496(10) 0.035 Uani 1 d . . . .
O3_25 O 0.72275(11) 0.26580(8) 0.89658(9) 0.049 Uani 1 d . . . .
N4_25 N 0.71778(14) 0.19909(11) 0.88879(10) 0.047 Uani 1 d . . . .
H4_25 H 0.6970 0.1731 0.8951 0.056 Uiso 1 calc . . R .
C5_25 C 0.7752(2) 0.20788(15) 0.86080(14) 0.061 Uani 1 d . . . .
H5A_25 H 0.7833 0.1818 0.8523 0.091 Uiso 1 calc . . R .
H5B_25 H 0.8077 0.2114 0.8741 0.091 Uiso 1 calc . . R .
H5C_25 H 0.7732 0.2364 0.8371 0.091 Uiso 1 calc . . R .
C6_25 C 0.65354(16) 0.18911(11) 0.97820(10) 0.038 Uani 1 d . . . .
H6A_25 H 0.6790 0.1627 0.9781 0.046 Uiso 1 calc . . R .
H6B_25 H 0.6776 0.2107 0.9843 0.046 Uiso 1 calc . . R .
C7_25 C 0.59860(16) 0.17129(12) 1.01104(11) 0.042 Uani 1 d . . . .
C8_25 C 0.5732(2) 0.12789(14) 1.01984(13) 0.061 Uani 1 d . . . .
H8_25 H 0.5904 0.1094 1.0055 0.073 Uiso 1 calc . . R .
C9_25 C 0.5219(3) 0.11159(17) 1.05003(15) 0.077 Uani 1 d . . . .
H9_25 H 0.5043 0.0819 1.0561 0.093 Uiso 1 calc . . R .
C10_25 C 0.4970(2) 0.13756(18) 1.07088(14) 0.071 Uani 1 d . . . .
H10_25 H 0.4619 0.1263 1.0911 0.086 Uiso 1 calc . . R .
C11_25 C 0.52294(18) 0.18034(15) 1.06254(12) 0.056 Uani 1 d . . . .
H11_25 H 0.5060 0.1985 1.0772 0.067 Uiso 1 calc . . R .
C12_25 C 0.57380(17) 0.19689(13) 1.03263(11) 0.046 Uani 1 d . . . .
H12_25 H 0.5916 0.2263 1.0271 0.055 Uiso 1 calc . . R .
C1A_26 C 0.4455(4) 0.5177(3) 0.7412(4) 0.136 Uani 0.74 d N 1 D U
H1AA_26 H 0.4844 0.5247 0.7227 0.204 Uiso 0.74 calc N 1 GR .
H1AB_26 H 0.4405 0.5389 0.7554 0.204 Uiso 0.74 calc N 1 GR .
H1AC_26 H 0.4127 0.5216 0.7260 0.204 Uiso 0.74 calc N 1 GR .
O2A_26 O 0.4437(3) 0.4712(4) 0.7696(2) 0.166 Uani 0.74 d N 1 D .
H2A_26 H 0.4247 0.4541 0.7624 0.250 Uiso 0.74 calc N 1 R .
C11A_26 C 1.0007(3) 1.05083(18) 0.22887(15) 0.053 Uani 0.82 d O 1 D .
H11A_26 H 1.0204 1.0818 0.2162 0.080 Uiso 0.82 calc O 1 GR .
H11B_26 H 1.0196 1.0318 0.2518 0.080 Uiso 0.82 calc O 1 GR .
H11C_26 H 0.9576 1.0534 0.2384 0.080 Uiso 0.82 calc O 1 GR .
O12A_26 O 1.00692(15) 1.03080(16) 0.20165(14) 0.063 Uani 0.82 d O 1 D .
H12A_26 H 0.9976 1.0496 0.1800 0.095 Uiso 0.82 calc O 1 R .
C11B_26 C 1.027(3) 1.041(2) 0.200(2) 0.195 Uani 0.18 d O 2 D U
H11D_26 H 1.0120 1.0494 0.1747 0.293 Uiso 0.18 calc O 2 GR .
H11E_26 H 1.0127 1.0094 0.2181 0.293 Uiso 0.18 calc O 2 GR .
H11F_26 H 1.0713 1.0427 0.1945 0.293 Uiso 0.18 calc O 2 GR .
O12B_26 O 1.0051(10) 1.0725(11) 0.2186(8) 0.103 Uani 0.18 d O 2 D U
H12B_26 H 1.0005 1.0588 0.2438 0.155 Uiso 0.18 calc O 2 R .
C21C_26 C 0.4521(6) 0.4953(6) 0.7322(3) 0.037 Uani 0.26 d N 3 D .
H21A_26 H 0.4542 0.5262 0.7105 0.055 Uiso 0.26 calc N 3 GR .
H21B_26 H 0.4294 0.4737 0.7258 0.055 Uiso 0.26 calc N 3 GR .
H21C_26 H 0.4930 0.4845 0.7349 0.055 Uiso 0.26 calc N 3 GR .
O22C_26 O 0.4222(5) 0.4978(5) 0.7691(3) 0.071 Uani 0.26 d N 3 D .
H22C_26 H 0.3869 0.4862 0.7749 0.106 Uiso 0.26 calc N 3 R .


_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
Cl2_1 C1_1 1.735(8) . ?
Cl1_1 C1_1 1.814(8) . ?
Cl3_1 C1_1 1.643(7) . ?
Cl7_1 C7_1 1.775(5) . ?
Cl8_1 C7_1 1.841(6) . ?
Cl9_1 C7_1 1.703(4) . ?
C7_1 H7_1 1.0000 . ?
Cl4_1 C4_1 1.764(13) . ?
Cl5_1 C4_1 1.770(14) . ?
Cl6_1 C4_1 1.705(15) . ?
Cl10_1 C10_1 1.752(14) . ?
Cl11_1 C10_1 1.726(13) . ?
Cl12_1 C10_1 1.720(16) . ?
C4_1 H4_1 1.0000 . ?
C10_1 H10_1 1.0000 . ?
C1C_1 H1C_1 1.0000 . ?
C1C_1 Cl1C_1 1.762(13) . ?
C1C_1 Cl2C_1 1.745(13) . ?
C1C_1 Cl3C_1 1.686(13) . ?
C1_2 C2_2 1.390(4) . ?
C1_2 C6_2 1.394(4) . ?
C1_2 O7_2 1.373(3) . ?
C2_2 C3_2 1.386(4) . ?
C2_2 C69_2 1.537(4) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.403(4) . ?
C4_2 C5_2 1.385(4) . ?
C4_2 C9_2 1.523(4) . ?
C5_2 C6_2 1.404(4) . ?
C5_2 O8_2 1.374(4) . ?
C6_2 C1_3 1.453(4) . ?
O7_2 H7_2 0.8400 . ?
O8_2 H8_2 0.8400 . ?
C9_2 H9_2 1.0000 . ?
C9_2 C10_2 1.546(4) . ?
C9_2 C22_2 1.524(4) . ?
C10_2 H10A_2 0.9900 . ?
C10_2 H10B_2 0.9900 . ?
C10_2 H10C_2 0.9900 . ?
C10_2 H10D_2 0.9900 . ?
C10_2 C11A_2 1.480(8) . ?
C10_2 C11B_2 1.450(6) . ?
C21_2 C22_2 1.391(4) . ?
C21_2 C26_2 1.410(4) . ?
C21_2 O27_2 1.366(4) . ?
C22_2 C23_2 1.390(4) . ?
C23_2 H23_2 0.9500 . ?
C23_2 C24_2 1.389(4) . ?
C24_2 C25_2 1.400(4) . ?
C24_2 C29_2 1.520(4) . ?
C25_2 C26_2 1.404(4) . ?
C25_2 O28_2 1.372(3) . ?
C26_2 C11_3 1.446(4) . ?
O27_2 H27_2 0.8400 . ?
O28_2 H28_2 0.8400 . ?
C29_2 H29_2 1.0000 . ?
C29_2 C30_2 1.534(4) . ?
C29_2 C42_2 1.522(4) . ?
C30_2 H30A_2 0.9900 . ?
C30_2 H30B_2 0.9900 . ?
C30_2 C31_2 1.531(4) . ?
C31_2 H31_2 1.0000 . ?
C31_2 C32_2 1.515(4) . ?
C31_2 C33_2 1.526(5) . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 H33A_2 0.9800 . ?
C33_2 H33B_2 0.9800 . ?
C33_2 H33C_2 0.9800 . ?
C41_2 C42_2 1.389(4) . ?
C41_2 C46_2 1.396(4) . ?
C41_2 O47_2 1.375(3) . ?
C42_2 C43_2 1.383(4) . ?
C43_2 H43_2 0.9500 . ?
C43_2 C44_2 1.391(4) . ?
C44_2 C45_2 1.383(4) . ?
C44_2 C49_2 1.531(4) . ?
C45_2 C46_2 1.406(4) . ?
C45_2 O48_2 1.365(3) . ?
C46_2 C21_3 1.449(4) . ?
O47_2 H47_2 0.8400 . ?
O48_2 H48_2 0.8400 . ?
C49_2 H49_2 1.0000 . ?
C49_2 C50_2 1.537(4) . ?
C49_2 C62_2 1.524(4) . ?
C50_2 H50A_2 0.9900 . ?
C50_2 H50B_2 0.9900 . ?
C50_2 C51_2 1.523(4) . ?
C51_2 H51_2 1.0000 . ?
C51_2 C52_2 1.519(4) . ?
C51_2 C53_2 1.529(5) . ?
C52_2 H52A_2 0.9800 . ?
C52_2 H52B_2 0.9800 . ?
C52_2 H52C_2 0.9800 . ?
C53_2 H53A_2 0.9800 . ?
C53_2 H53B_2 0.9800 . ?
C53_2 H53C_2 0.9800 . ?
C61_2 C62_2 1.379(4) . ?
C61_2 C66_2 1.401(4) . ?
C61_2 O67_2 1.379(4) . ?
C62_2 C63_2 1.392(4) . ?
C63_2 H63_2 0.9500 . ?
C63_2 C64_2 1.390(4) . ?
C64_2 C65_2 1.401(4) . ?
C64_2 C69_2 1.521(4) . ?
C65_2 C66_2 1.399(4) . ?
C65_2 O68_2 1.368(3) . ?
C66_2 C31_3 1.452(4) . ?
O67_2 H67_2 0.8400 . ?
O68_2 H68_2 0.8400 . ?
C69_2 H69_2 1.0000 . ?
C69_2 C70_2 1.525(4) . ?
C70_2 H70A_2 0.9900 . ?
C70_2 H70B_2 0.9900 . ?
C70_2 C71_2 1.520(4) . ?
C71_2 H71_2 1.0000 . ?
C71_2 C72_2 1.507(4) . ?
C71_2 C73_2 1.538(4) . ?
C72_2 H72A_2 0.9800 . ?
C72_2 H72B_2 0.9800 . ?
C72_2 H72C_2 0.9800 . ?
C73_2 H73A_2 0.9800 . ?
C73_2 H73B_2 0.9800 . ?
C73_2 H73C_2 0.9800 . ?
C11A_2 H11A_2 1.0000 . ?
C11A_2 C12A_2 1.538(11) . ?
C11A_2 C13A_2 1.521(12) . ?
C12A_2 H12A_2 0.9800 . ?
C12A_2 H12B_2 0.9800 . ?
C12A_2 H12C_2 0.9800 . ?
C13A_2 H13A_2 0.9800 . ?
C13A_2 H13B_2 0.9800 . ?
C13A_2 H13C_2 0.9800 . ?
C11B_2 H11B_2 1.0000 . ?
C11B_2 C12B_2 1.384(12) . ?
C11B_2 C13B_2 1.474(9) . ?
C12B_2 H12D_2 0.9800 . ?
C12B_2 H12E_2 0.9800 . ?
C12B_2 H12F_2 0.9800 . ?
C13B_2 H13D_2 0.9800 . ?
C13B_2 H13E_2 0.9800 . ?
C13B_2 H13F_2 0.9800 . ?
C1_3 H1_3 0.9500 . ?
C1_3 N2_3 1.289(4) . ?
N2_3 N3_3 1.382(3) . ?
N3_3 H3_3 0.8800 . ?
N3_3 C4_3 1.347(4) . ?
C4_3 O5_3 1.249(4) . ?
C4_3 N6_3 1.333(4) . ?
N6_3 H6_3 0.8800 . ?
N6_3 C1_4 1.435(4) . ?
C11_3 H11_3 0.9500 . ?
C11_3 N12_3 1.267(4) . ?
N12_3 N13_3 1.371(3) . ?
N13_3 H13_3 0.8800 . ?
N13_3 C14_3 1.364(4) . ?
C14_3 O15_3 1.244(4) . ?
C14_3 N16_3 1.335(4) . ?
N16_3 H16_3 0.8800 . ?
N16_3 C1_5 1.451(4) . ?
C21_3 H21_3 0.9500 . ?
C21_3 N22_3 1.286(4) . ?
N22_3 N23_3 1.385(3) . ?
N23_3 H23_3 0.8800 . ?
N23_3 C24_3 1.357(4) . ?
C24_3 O25_3 1.241(4) . ?
C24_3 N26_3 1.333(4) . ?
N26_3 H26_3 0.8800 . ?
N26_3 C1_6 1.457(4) . ?
C31_3 H31_3 0.9500 . ?
C31_3 N32_3 1.288(4) . ?
N32_3 N33_3 1.368(3) . ?
N33_3 H33_3 0.8800 . ?
N33_3 C34_3 1.363(4) . ?
C34_3 O35_3 1.239(3) . ?
C34_3 N36_3 1.343(4) . ?
N36_3 H36_3 0.8800 . ?
N36_3 C1_7 1.437(4) . ?
C1_4 H1A_4 1.0000 . ?
C1_4 H1B_4 1.0000 . ?
C1_4 C2_4 1.535(5) . ?
C1_4 C6A_4 1.618(7) . ?
C1_4 C6B_4 1.276(16) . ?
C2_4 O3_4 1.207(5) . ?
C2_4 N4A_4 1.316(7) . ?
C2_4 N4C_4 1.407(9) . ?
N4A_4 H4A_4 0.8800 . ?
N4A_4 C5A_4 1.543(10) . ?
C5A_4 H5AA_4 0.9800 . ?
C5A_4 H5AB_4 0.9800 . ?
C5A_4 H5AC_4 0.9800 . ?
N4C_4 H4C_4 0.8800 . ?
N4C_4 C5B_4 1.481(11) . ?
C5B_4 H5BA_4 0.9800 . ?
C5B_4 H5BB_4 0.9800 . ?
C5B_4 H5BC_4 0.9800 . ?
C6A_4 H6AA_4 0.9900 . ?
C6A_4 H6AB_4 0.9900 . ?
C6A_4 C7A_4 1.495(7) . ?
C7A_4 C8A_4 1.361(8) . ?
C7A_4 C12A_4 1.404(6) . ?
C8A_4 H8A_4 0.9500 . ?
C8A_4 C9A_4 1.391(8) . ?
C9A_4 H9A_4 0.9500 . ?
C9A_4 C10A_4 1.377(8) . ?
C10A_4 H10A_4 0.9500 . ?
C10A_4 C11A_4 1.357(10) . ?
C11A_4 H11A_4 0.9500 . ?
C11A_4 C12A_4 1.388(9) . ?
C12A_4 H12A_4 0.9500 . ?
C6B_4 H6BA_4 0.9900 . ?
C6B_4 H6BB_4 0.9900 . ?
C6B_4 C7B_4 1.584(16) . ?
C7B_4 C8B_4 1.3900 . ?
C7B_4 C12B_4 1.3900 . ?
C8B_4 H8B_4 0.9500 . ?
C8B_4 C9B_4 1.3900 . ?
C9B_4 H9B_4 0.9500 . ?
C9B_4 C10B_4 1.3900 . ?
C10B_4 H10B_4 0.9500 . ?
C10B_4 C11B_4 1.3900 . ?
C11B_4 H11B_4 0.9500 . ?
C11B_4 C12B_4 1.3900 . ?
C12B_4 H12B_4 0.9500 . ?
C1_5 H1_5 1.0000 . ?
C1_5 C2_5 1.534(5) . ?
C1_5 C6_5 1.516(5) . ?
C2_5 O3_5 1.249(4) . ?
C2_5 N4_5 1.319(5) . ?
N4_5 H4_5 0.8800 . ?
N4_5 C5_5 1.481(6) . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C6_5 C7_5 1.513(5) . ?
C7_5 C8_5 1.385(5) . ?
C7_5 C12_5 1.404(5) . ?
C8_5 H8_5 0.9500 . ?
C8_5 C9_5 1.408(6) . ?
C9_5 H9_5 0.9500 . ?
C9_5 C10_5 1.367(6) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.381(6) . ?
C11_5 H11_5 0.9500 . ?
C11_5 C12_5 1.370(5) . ?
C12_5 H12_5 0.9500 . ?
C1_6 H1_6 1.0000 . ?
C1_6 C2_6 1.527(6) . ?
C1_6 C6_6 1.518(5) . ?
C2_6 O3_6 1.227(5) . ?
C2_6 N4_6 1.319(5) . ?
N4_6 H4_6 0.8800 . ?
N4_6 C5_6 1.456(6) . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
C6_6 C7_6 1.500(6) . ?
C7_6 C8_6 1.369(6) . ?
C7_6 C12_6 1.380(6) . ?
C8_6 H8_6 0.9500 . ?
C8_6 C9_6 1.372(7) . ?
C9_6 H9_6 0.9500 . ?
C9_6 C10_6 1.420(7) . ?
C10_6 H10_6 0.9500 . ?
C10_6 C11_6 1.351(7) . ?
C11_6 H11_6 0.9500 . ?
C11_6 C12_6 1.329(7) . ?
C12_6 H12_6 0.9500 . ?
C1_7 H1_7 1.0000 . ?
C1_7 C2_7 1.528(5) . ?
C1_7 C6_7 1.542(4) . ?
C2_7 O3_7 1.218(4) . ?
C2_7 N4_7 1.305(5) . ?
N4_7 H4_7 0.8800 . ?
N4_7 C5_7 1.460(5) . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C6_7 H6A_7 0.9900 . ?
C6_7 H6B_7 0.9900 . ?
C6_7 C7_7 1.504(4) . ?
C7_7 C8_7 1.396(5) . ?
C7_7 C12_7 1.389(4) . ?
C8_7 H8_7 0.9500 . ?
C8_7 C9_7 1.388(5) . ?
C9_7 H9_7 0.9500 . ?
C9_7 C10_7 1.390(5) . ?
C10_7 H10_7 0.9500 . ?
C10_7 C11_7 1.367(5) . ?
C11_7 H11_7 0.9500 . ?
C11_7 C12_7 1.389(5) . ?
C12_7 H12_7 0.9500 . ?
C1_8 C2_8 1.371(4) . ?
C1_8 C6_8 1.404(4) . ?
C1_8 O7_8 1.365(4) . ?
C2_8 C3_8 1.392(4) . ?
C2_8 C69_8 1.526(4) . ?
C3_8 H3_8 0.9500 . ?
C3_8 C4_8 1.400(4) . ?
C4_8 C5_8 1.383(4) . ?
C4_8 C9_8 1.522(4) . ?
C5_8 C6_8 1.402(4) . ?
C5_8 O8_8 1.368(4) . ?
C6_8 C1_9 1.457(4) . ?
O7_8 H7_8 0.8400 . ?
O8_8 H8_8 0.8400 . ?
C9_8 H9_8 1.0000 . ?
C9_8 C10_8 1.535(4) . ?
C9_8 C22_8 1.529(4) . ?
C10_8 H10A_8 0.9900 . ?
C10_8 H10B_8 0.9900 . ?
C10_8 C11_8 1.542(4) . ?
C11_8 H11_8 1.0000 . ?
C11_8 C12_8 1.525(4) . ?
C11_8 C13_8 1.524(5) . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
C13_8 H13A_8 0.9800 . ?
C13_8 H13B_8 0.9800 . ?
C13_8 H13C_8 0.9800 . ?
C21_8 C22_8 1.388(4) . ?
C21_8 C26_8 1.415(4) . ?
C21_8 O27_8 1.370(3) . ?
C22_8 C23_8 1.378(4) . ?
C23_8 H23_8 0.9500 . ?
C23_8 C24_8 1.395(4) . ?
C24_8 C25_8 1.383(4) . ?
C24_8 C29_8 1.518(4) . ?
C25_8 C26_8 1.404(4) . ?
C25_8 O28_8 1.375(3) . ?
C26_8 C11_9 1.454(4) . ?
O27_8 H27_8 0.8400 . ?
O28_8 H28_8 0.8400 . ?
C29_8 H29_8 1.0000 . ?
C29_8 C30_8 1.544(4) . ?
C29_8 C42_8 1.523(4) . ?
C30_8 H30A_8 0.9900 . ?
C30_8 H30B_8 0.9900 . ?
C30_8 C31_8 1.524(4) . ?
C31_8 H31_8 1.0000 . ?
C31_8 C32_8 1.531(4) . ?
C31_8 C33_8 1.520(5) . ?
C32_8 H32A_8 0.9800 . ?
C32_8 H32B_8 0.9800 . ?
C32_8 H32C_8 0.9800 . ?
C33_8 H33A_8 0.9800 . ?
C33_8 H33B_8 0.9800 . ?
C33_8 H33C_8 0.9800 . ?
C41_8 C42_8 1.389(4) . ?
C41_8 C46_8 1.406(4) . ?
C41_8 O47_8 1.370(3) . ?
C42_8 C43_8 1.381(4) . ?
C43_8 H43_8 0.9500 . ?
C43_8 C44_8 1.388(4) . ?
C44_8 C45_8 1.388(4) . ?
C44_8 C49_8 1.528(4) . ?
C45_8 C46_8 1.412(4) . ?
C45_8 O48_8 1.365(3) . ?
C46_8 C21_9 1.450(4) . ?
O47_8 H47_8 0.8400 . ?
O48_8 H48_8 0.8400 . ?
C49_8 H49_8 1.0000 . ?
C49_8 C50_8 1.532(4) . ?
C49_8 C62_8 1.513(4) . ?
C50_8 H50A_8 0.9900 . ?
C50_8 H50B_8 0.9900 . ?
C50_8 C51_8 1.533(4) . ?
C51_8 H51_8 1.0000 . ?
C51_8 C52_8 1.512(4) . ?
C51_8 C53_8 1.517(5) . ?
C52_8 H52A_8 0.9800 . ?
C52_8 H52B_8 0.9800 . ?
C52_8 H52C_8 0.9800 . ?
C53_8 H53A_8 0.9800 . ?
C53_8 H53B_8 0.9800 . ?
C53_8 H53C_8 0.9800 . ?
C61_8 C62_8 1.394(4) . ?
C61_8 C66_8 1.413(4) . ?
C61_8 O67_8 1.369(4) . ?
C62_8 C63_8 1.380(4) . ?
C63_8 H63_8 0.9500 . ?
C63_8 C64_8 1.403(4) . ?
C64_8 C65_8 1.394(4) . ?
C64_8 C69_8 1.524(4) . ?
C65_8 C66_8 1.398(5) . ?
C65_8 O68_8 1.366(4) . ?
C66_8 C31_9 1.457(4) . ?
O67_8 H67_8 0.8400 . ?
O68_8 H68_8 0.8400 . ?
C69_8 H69_8 1.0000 . ?
C69_8 C70_8 1.530(4) . ?
C70_8 H70A_8 0.9900 . ?
C70_8 H70B_8 0.9900 . ?
C70_8 C71_8 1.545(4) . ?
C71_8 H71_8 1.0000 . ?
C71_8 C72_8 1.516(5) . ?
C71_8 C73_8 1.520(5) . ?
C72_8 H72A_8 0.9800 . ?
C72_8 H72B_8 0.9800 . ?
C72_8 H72C_8 0.9800 . ?
C73_8 H73A_8 0.9800 . ?
C73_8 H73B_8 0.9800 . ?
C73_8 H73C_8 0.9800 . ?
C1_9 H1_9 0.9500 . ?
C1_9 N2_9 1.282(4) . ?
N2_9 N3_9 1.366(4) . ?
N3_9 H3_9 0.8800 . ?
N3_9 C4_9 1.370(4) . ?
C4_9 O5_9 1.228(4) . ?
C4_9 N6_9 1.349(4) . ?
N6_9 H6_9 0.8800 . ?
N6_9 C1_10 1.444(4) . ?
C11_9 H11_9 0.9500 . ?
C11_9 N12_9 1.285(4) . ?
N12_9 N13_9 1.364(3) . ?
N13_9 H13_9 0.8800 . ?
N13_9 C14_9 1.368(4) . ?
C14_9 O15_9 1.229(4) . ?
C14_9 N16_9 1.338(4) . ?
N16_9 H16_9 0.8800 . ?
N16_9 C1_11 1.462(4) . ?
C21_9 H21_9 0.9500 . ?
C21_9 N22_9 1.296(4) . ?
N22_9 N23_9 1.358(3) . ?
N23_9 H23_9 0.8800 . ?
N23_9 C24_9 1.368(4) . ?
C24_9 O25_9 1.229(4) . ?
C24_9 N26_9 1.360(4) . ?
N26_9 H26_9 0.8800 . ?
N26_9 C1_12 1.456(4) . ?
C31_9 H31_9 0.9500 . ?
C31_9 N32_9 1.287(4) . ?
N32_9 N33_9 1.348(3) . ?
N33_9 H33_9 0.8800 . ?
N33_9 C34_9 1.386(5) . ?
C34_9 O35_9 1.206(4) . ?
C34_9 N36_9 1.353(4) . ?
N36_9 H36_9 0.8800 . ?
N36_9 C1_13 1.433(5) . ?
C1_10 H1_10 1.0000 . ?
C1_10 C2_10 1.529(4) . ?
C1_10 C6_10 1.518(4) . ?
C2_10 O3_10 1.237(4) . ?
C2_10 N4_10 1.332(4) . ?
N4_10 H4_10 0.8800 . ?
N4_10 C5_10 1.461(5) . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C6_10 H6A_10 0.9900 . ?
C6_10 H6B_10 0.9900 . ?
C6_10 C7_10 1.520(4) . ?
C7_10 C8_10 1.383(5) . ?
C7_10 C12_10 1.377(5) . ?
C8_10 H8_10 0.9500 . ?
C8_10 C9_10 1.372(5) . ?
C9_10 H9_10 0.9500 . ?
C9_10 C10_10 1.356(5) . ?
C10_10 H10_10 0.9500 . ?
C10_10 C11_10 1.381(6) . ?
C11_10 H11_10 0.9500 . ?
C11_10 C12_10 1.398(6) . ?
C12_10 H12_10 0.9500 . ?
C1_11 H1A_11 1.0000 . ?
C1_11 H1B_11 1.0000 . ?
C1_11 C2_11 1.522(5) . ?
C1_11 C6A_11 1.623(16) . ?
C1_11 C6B_11 1.510(8) . ?
C2_11 O3_11 1.230(4) . ?
C2_11 N4_11 1.323(4) . ?
N4_11 H4_11 0.8800 . ?
N4_11 C5_11 1.461(5) . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C6A_11 H6AA_11 0.9900 . ?
C6A_11 H6AB_11 0.9900 . ?
C6A_11 C7A_11 1.489(17) . ?
C7A_11 C8A_11 1.3900 . ?
C7A_11 C12A_11 1.3900 . ?
C8A_11 H8A_11 0.9500 . ?
C8A_11 C9A_11 1.3900 . ?
C9A_11 H9A_11 0.9500 . ?
C9A_11 C10A_11 1.3900 . ?
C10A_11 H10A_11 0.9500 . ?
C10A_11 C11A_11 1.3900 . ?
C11A_11 H11A_11 0.9500 . ?
C11A_11 C12A_11 1.3900 . ?
C12A_11 H12A_11 0.9500 . ?
C6B_11 H6BA_11 0.9900 . ?
C6B_11 H6BB_11 0.9900 . ?
C6B_11 C7B_11 1.537(8) . ?
C7B_11 C8B_11 1.3900 . ?
C7B_11 C12B_11 1.3900 . ?
C8B_11 H8B_11 0.9500 . ?
C8B_11 C9B_11 1.3900 . ?
C9B_11 H9B_11 0.9500 . ?
C9B_11 C10B_11 1.3900 . ?
C10B_11 H10B_11 0.9500 . ?
C10B_11 C11B_11 1.3900 . ?
C11B_11 H11B_11 0.9500 . ?
C11B_11 C12B_11 1.3900 . ?
C12B_11 H12B_11 0.9500 . ?
C1_12 H1_12 1.0000 . ?
C1_12 C2_12 1.506(4) . ?
C1_12 C6_12 1.522(4) . ?
C2_12 O3_12 1.238(4) . ?
C2_12 N4_12 1.324(4) . ?
N4_12 H4_12 0.8800 . ?
N4_12 C5_12 1.439(4) . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
C6_12 H6A_12 0.9900 . ?
C6_12 H6B_12 0.9900 . ?
C6_12 C7_12 1.513(5) . ?
C7_12 C8_12 1.399(5) . ?
C7_12 C12_12 1.394(5) . ?
C8_12 H8_12 0.9500 . ?
C8_12 C9_12 1.365(5) . ?
C9_12 H9_12 0.9500 . ?
C9_12 C10_12 1.387(5) . ?
C10_12 H10_12 0.9500 . ?
C10_12 C11_12 1.383(5) . ?
C11_12 H11_12 0.9500 . ?
C11_12 C12_12 1.368(5) . ?
C12_12 H12_12 0.9500 . ?
C1_13 H1A_13 1.0000 . ?
C1_13 H1B_13 1.0000 . ?
C1_13 C2_13 1.513(5) . ?
C1_13 C6A_13 1.532(13) . ?
C1_13 C6C_13 1.557(7) . ?
C2_13 O3_13 1.224(4) . ?
C2_13 N4_13 1.337(5) . ?
N4_13 H4_13 0.8800 . ?
N4_13 C5_13 1.432(6) . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C6A_13 H6AA_13 0.9900 . ?
C6A_13 H6AB_13 0.9900 . ?
C6A_13 C7A_13 1.557(15) . ?
C7A_13 C8A_13 1.3900 . ?
C7A_13 C12A_13 1.3900 . ?
C8A_13 H8A_13 0.9500 . ?
C8A_13 C9A_13 1.3900 . ?
C9A_13 H9A_13 0.9500 . ?
C9A_13 C10A_13 1.3900 . ?
C10A_13 H10A_13 0.9500 . ?
C10A_13 C11A_13 1.3900 . ?
C11A_13 H11A_13 0.9500 . ?
C11A_13 C12A_13 1.3900 . ?
C12A_13 H12A_13 0.9500 . ?
C6C_13 H6CA_13 0.9900 . ?
C6C_13 H6CB_13 0.9900 . ?
C6C_13 C7C_13 1.487(9) . ?
C7C_13 C8C_13 1.3900 . ?
C7C_13 C12C_13 1.3900 . ?
C8C_13 H8C_13 0.9500 . ?
C8C_13 C9C_13 1.3900 . ?
C9C_13 H9C_13 0.9500 . ?
C9C_13 C10C_13 1.3900 . ?
C10C_13 H10C_13 0.9500 . ?
C10C_13 C11C_13 1.3900 . ?
C11C_13 H11C_13 0.9500 . ?
C11C_13 C12C_13 1.3900 . ?
C12C_13 H12C_13 0.9500 . ?
C1_14 C2_14 1.396(4) . ?
C1_14 C6_14 1.413(4) . ?
C1_14 O7_14 1.369(4) . ?
C2_14 C3_14 1.392(5) . ?
C2_14 C69_14 1.533(4) . ?
C3_14 H3_14 0.9500 . ?
C3_14 C4_14 1.396(4) . ?
C4_14 C5_14 1.380(4) . ?
C4_14 C9_14 1.522(4) . ?
C5_14 C6_14 1.406(5) . ?
C5_14 O8_14 1.355(4) . ?
C6_14 C1_15 1.445(4) . ?
O7_14 H7_14 0.8400 . ?
O8_14 H8_14 0.8400 . ?
C9_14 H9_14 1.0000 . ?
C9_14 C10_14 1.543(4) . ?
C9_14 C22_14 1.519(4) . ?
C10_14 H10A_14 0.9900 . ?
C10_14 H10B_14 0.9900 . ?
C10_14 C11_14 1.527(5) . ?
C11_14 H11_14 1.0000 . ?
C11_14 C12_14 1.519(5) . ?
C11_14 C13_14 1.519(5) . ?
C12_14 H12A_14 0.9800 . ?
C12_14 H12B_14 0.9800 . ?
C12_14 H12C_14 0.9800 . ?
C13_14 H13A_14 0.9800 . ?
C13_14 H13B_14 0.9800 . ?
C13_14 H13C_14 0.9800 . ?
C21_14 C22_14 1.396(4) . ?
C21_14 C26_14 1.400(4) . ?
C21_14 O27_14 1.356(4) . ?
C22_14 C23_14 1.401(4) . ?
C23_14 H23_14 0.9500 . ?
C23_14 C24_14 1.389(4) . ?
C24_14 C25_14 1.392(4) . ?
C24_14 C29_14 1.513(4) . ?
C25_14 C26_14 1.403(5) . ?
C25_14 O28_14 1.380(4) . ?
C26_14 C11_15 1.449(4) . ?
O27_14 H27_14 0.8400 . ?
O28_14 H28_14 0.8400 . ?
C29_14 H29_14 1.0000 . ?
C29_14 C30_14 1.550(4) . ?
C29_14 C42_14 1.514(5) . ?
C30_14 H30A_14 0.9900 . ?
C30_14 H30B_14 0.9900 . ?
C30_14 C31_14 1.539(6) . ?
C31_14 H31_14 1.0000 . ?
C31_14 C32_14 1.537(7) . ?
C31_14 C33_14 1.487(7) . ?
C32_14 H32A_14 0.9800 . ?
C32_14 H32B_14 0.9800 . ?
C32_14 H32C_14 0.9800 . ?
C33_14 H33A_14 0.9800 . ?
C33_14 H33B_14 0.9800 . ?
C33_14 H33C_14 0.9800 . ?
C41_14 C42_14 1.414(4) . ?
C41_14 C46_14 1.401(5) . ?
C41_14 O47_14 1.370(4) . ?
C42_14 C43_14 1.391(5) . ?
C43_14 H43_14 0.9500 . ?
C43_14 C44_14 1.381(5) . ?
C44_14 C45_14 1.397(4) . ?
C44_14 C49_14 1.533(5) . ?
C45_14 C46_14 1.400(5) . ?
C45_14 O48_14 1.365(4) . ?
C46_14 C21_15 1.445(4) . ?
O47_14 H47_14 0.8400 . ?
O48_14 H48_14 0.8400 . ?
C49_14 H49_14 1.0000 . ?
C49_14 C50_14 1.520(4) . ?
C49_14 C62_14 1.534(4) . ?
C50_14 H50A_14 0.9900 . ?
C50_14 H50B_14 0.9900 . ?
C50_14 C51_14 1.536(5) . ?
C51_14 H51_14 1.0000 . ?
C51_14 C52_14 1.515(6) . ?
C51_14 C53_14 1.521(5) . ?
C52_14 H52A_14 0.9800 . ?
C52_14 H52B_14 0.9800 . ?
C52_14 H52C_14 0.9800 . ?
C53_14 H53A_14 0.9800 . ?
C53_14 H53B_14 0.9800 . ?
C53_14 H53C_14 0.9800 . ?
C61_14 C62_14 1.391(4) . ?
C61_14 C66_14 1.402(4) . ?
C61_14 O67_14 1.367(4) . ?
C62_14 C63_14 1.401(4) . ?
C63_14 H63_14 0.9500 . ?
C63_14 C64_14 1.367(4) . ?
C64_14 C65_14 1.404(4) . ?
C64_14 C69_14 1.529(4) . ?
C65_14 C66_14 1.399(4) . ?
C65_14 O68_14 1.380(4) . ?
C66_14 C31_15 1.443(4) . ?
O67_14 H67_14 0.8400 . ?
O68_14 H68_14 0.8400 . ?
C69_14 H69_14 1.0000 . ?
C69_14 C70_14 1.542(4) . ?
C70_14 H70A_14 0.9900 . ?
C70_14 H70B_14 0.9900 . ?
C70_14 C71_14 1.511(4) . ?
C71_14 H71_14 1.0000 . ?
C71_14 C72_14 1.536(6) . ?
C71_14 C73_14 1.527(5) . ?
C72_14 H72A_14 0.9800 . ?
C72_14 H72B_14 0.9800 . ?
C72_14 H72C_14 0.9800 . ?
C73_14 H73A_14 0.9800 . ?
C73_14 H73B_14 0.9800 . ?
C73_14 H73C_14 0.9800 . ?
C1_15 H1_15 0.9500 . ?
C1_15 N2_15 1.298(4) . ?
N2_15 N3_15 1.376(3) . ?
N3_15 H3_15 0.8800 . ?
N3_15 C4_15 1.355(4) . ?
C4_15 O5_15 1.236(3) . ?
C4_15 N6_15 1.348(4) . ?
N6_15 H6_15 0.8800 . ?
N6_15 C1_16 1.431(4) . ?
C11_15 H11_15 0.9500 . ?
C11_15 N12_15 1.281(4) . ?
N12_15 N13_15 1.382(4) . ?
N13_15 H13_15 0.8800 . ?
N13_15 C14_15 1.342(4) . ?
C14_15 O15_15 1.255(4) . ?
C14_15 N16_15 1.334(4) . ?
N16_15 H16_15 0.8800 . ?
N16_15 C1_17 1.436(4) . ?
C21_15 H21_15 0.9500 . ?
C21_15 N22_15 1.295(4) . ?
N22_15 N23_15 1.389(4) . ?
N23_15 H23_15 0.8800 . ?
N23_15 C24_15 1.353(4) . ?
C24_15 O25_15 1.236(4) . ?
C24_15 N26_15 1.337(4) . ?
N26_15 H26_15 0.8800 . ?
N26_15 C1_18 1.452(5) . ?
C31_15 H31_15 0.9500 . ?
C31_15 N32_15 1.283(4) . ?
N32_15 N33_15 1.390(3) . ?
N33_15 H33_15 0.8800 . ?
N33_15 C34_15 1.351(4) . ?
C34_15 O35_15 1.246(4) . ?
C34_15 N36_15 1.338(4) . ?
N36_15 H36_15 0.8800 . ?
N36_15 C1_19 1.446(4) . ?
C1_16 H1_16 1.0000 . ?
C1_16 C2_16 1.532(4) . ?
C1_16 C6_16 1.535(4) . ?
C2_16 O3_16 1.236(4) . ?
C2_16 N4_16 1.332(4) . ?
N4_16 H4_16 0.8800 . ?
N4_16 C5_16 1.440(4) . ?
C5_16 H5A_16 0.9800 . ?
C5_16 H5B_16 0.9800 . ?
C5_16 H5C_16 0.9800 . ?
C6_16 H6A_16 0.9900 . ?
C6_16 H6B_16 0.9900 . ?
C6_16 C7_16 1.505(5) . ?
C7_16 C8_16 1.370(5) . ?
C7_16 C12_16 1.381(5) . ?
C8_16 H8_16 0.9500 . ?
C8_16 C9_16 1.399(6) . ?
C9_16 H9_16 0.9500 . ?
C9_16 C10_16 1.360(6) . ?
C10_16 H10_16 0.9500 . ?
C10_16 C11_16 1.370(6) . ?
C11_16 H11_16 0.9500 . ?
C11_16 C12_16 1.380(5) . ?
C12_16 H12_16 0.9500 . ?
C1_17 H1A_17 1.0000 . ?
C1_17 H1B_17 1.0000 . ?
C1_17 C2_17 1.547(6) . ?
C1_17 C6A_17 1.528(7) . ?
C1_17 C6B_17 1.585(12) . ?
C2_17 O3_17 1.224(5) . ?
C2_17 N4_17 1.316(5) . ?
N4_17 H4_17 0.8800 . ?
N4_17 C5_17 1.465(6) . ?
C5_17 H5A_17 0.9800 . ?
C5_17 H5B_17 0.9800 . ?
C5_17 H5C_17 0.9800 . ?
C6A_17 H6AA_17 0.9900 . ?
C6A_17 H6AB_17 0.9900 . ?
C6A_17 C7A_17 1.726(7) . ?
C7A_17 C8A_17 1.3900 . ?
C7A_17 C12A_17 1.3900 . ?
C8A_17 H8A_17 0.9500 . ?
C8A_17 C9A_17 1.3900 . ?
C9A_17 H9A_17 0.9500 . ?
C9A_17 C10A_17 1.3900 . ?
C10A_17 H10A_17 0.9500 . ?
C10A_17 C11A_17 1.3900 . ?
C11A_17 H11A_17 0.9500 . ?
C11A_17 C12A_17 1.3900 . ?
C12A_17 H12A_17 0.9500 . ?
C6B_17 H6B_17 0.9500 . ?
C6B_17 C7B_17 1.150(11) . ?
C7B_17 C8B_17 1.3900 . ?
C7B_17 C12B_17 1.3900 . ?
C8B_17 H8B_17 0.9500 . ?
C8B_17 C9B_17 1.3900 . ?
C9B_17 H9B_17 0.9500 . ?
C9B_17 C10B_17 1.3900 . ?
C10B_17 H10B_17 0.9500 . ?
C10B_17 C11B_17 1.3900 . ?
C11B_17 H11B_17 0.9500 . ?
C11B_17 C12B_17 1.3900 . ?
C12B_17 H12B_17 0.9500 . ?
C1_18 H1A_18 1.0000 . ?
C1_18 H1B_18 1.0000 . ?
C1_18 C2_18 1.505(5) . ?
C1_18 C6A_18 1.565(8) . ?
C1_18 C6B_18 1.35(2) . ?
C2_18 O3_18 1.241(5) . ?
C2_18 N4A_18 1.313(6) . ?
C2_18 N4B_18 1.281(15) . ?
N4A_18 H4A_18 0.8800 . ?
N4A_18 C5A_18 1.449(9) . ?
C5A_18 H5AA_18 0.9800 . ?
C5A_18 H5AB_18 0.9800 . ?
C5A_18 H5AC_18 0.9800 . ?
N4B_18 H4B_18 0.8800 . ?
N4B_18 C5B_18 1.53(2) . ?
C5B_18 H5BA_18 0.9800 . ?
C5B_18 H5BB_18 0.9800 . ?
C5B_18 H5BC_18 0.9800 . ?
C6A_18 H6AA_18 0.9900 . ?
C6A_18 H6AB_18 0.9900 . ?
C6A_18 C7A_18 1.489(8) . ?
C7A_18 C8A_18 1.358(8) . ?
C7A_18 C12A_18 1.388(8) . ?
C8A_18 H8A_18 0.9500 . ?
C8A_18 C9A_18 1.393(8) . ?
C9A_18 H9A_18 0.9500 . ?
C9A_18 C10A_18 1.408(9) . ?
C10A_18 H10A_18 0.9500 . ?
C10A_18 C11A_18 1.377(8) . ?
C11A_18 H11A_18 0.9500 . ?
C11A_18 C12A_18 1.396(8) . ?
C12A_18 H12A_18 0.9500 . ?
C6B_18 H6B_18 0.9500 . ?
C6B_18 C7B_18 1.67(2) . ?
C7B_18 C8B_18 1.3900 . ?
C7B_18 C12B_18 1.3900 . ?
C8B_18 H8B_18 0.9500 . ?
C8B_18 C9B_18 1.3900 . ?
C9B_18 H9B_18 0.9500 . ?
C9B_18 C10B_18 1.3900 . ?
C10B_18 H10B_18 0.9500 . ?
C10B_18 C11B_18 1.3900 . ?
C11B_18 H11B_18 0.9500 . ?
C11B_18 C12B_18 1.3900 . ?
C12B_18 H12B_18 0.9500 . ?
C1_19 H1_19 1.0000 . ?
C1_19 C2_19 1.526(4) . ?
C1_19 C6_19 1.525(4) . ?
C2_19 O3_19 1.231(4) . ?
C2_19 N4_19 1.323(4) . ?
N4_19 H4_19 0.8800 . ?
N4_19 C5_19 1.452(4) . ?
C5_19 H5A_19 0.9800 . ?
C5_19 H5B_19 0.9800 . ?
C5_19 H5C_19 0.9800 . ?
C6_19 H6A_19 0.9900 . ?
C6_19 H6B_19 0.9900 . ?
C6_19 C7_19 1.514(5) . ?
C7_19 C8_19 1.382(5) . ?
C7_19 C12_19 1.402(5) . ?
C8_19 H8_19 0.9500 . ?
C8_19 C9_19 1.380(5) . ?
C9_19 H9_19 0.9500 . ?
C9_19 C10_19 1.384(5) . ?
C10_19 H10_19 0.9500 . ?
C10_19 C11_19 1.371(6) . ?
C11_19 H11_19 0.9500 . ?
C11_19 C12_19 1.393(5) . ?
C12_19 H12_19 0.9500 . ?
C1_20 C2_20 1.390(4) . ?
C1_20 C6_20 1.421(4) . ?
C1_20 O7_20 1.363(4) . ?
C2_20 C3_20 1.393(4) . ?
C2_20 C69_20 1.542(4) . ?
C3_20 H3_20 0.9500 . ?
C3_20 C4_20 1.384(4) . ?
C4_20 C5_20 1.399(4) . ?
C4_20 C9_20 1.526(4) . ?
C5_20 C6_20 1.398(4) . ?
C5_20 O8_20 1.373(4) . ?
C6_20 C1_21 1.465(4) . ?
O7_20 H7_20 0.8400 . ?
O8_20 H8_20 0.8400 . ?
C9_20 H9_20 1.0000 . ?
C9_20 C10_20 1.539(4) . ?
C9_20 C22_20 1.529(4) . ?
C10_20 H10A_20 0.9900 . ?
C10_20 H10B_20 0.9900 . ?
C10_20 C11_20 1.491(5) . ?
C11_20 C12_20 1.518(5) . ?
C11_20 C13A_20 1.487(10) . ?
C11_20 C13B_20 1.380(8) . ?
C12_20 H12A_20 0.9800 . ?
C12_20 H12B_20 0.9800 . ?
C12_20 H12C_20 0.9800 . ?
C13A_20 H13A_20 0.9800 . ?
C13A_20 H13B_20 0.9800 . ?
C13A_20 H13C_20 0.9800 . ?
C13B_20 H13D_20 0.9800 . ?
C13B_20 H13E_20 0.9800 . ?
C13B_20 H13F_20 0.9800 . ?
C21_20 C22_20 1.385(4) . ?
C21_20 C26_20 1.405(4) . ?
C21_20 O27_20 1.368(4) . ?
C22_20 C23_20 1.399(4) . ?
C23_20 H23_20 0.9500 . ?
C23_20 C24_20 1.383(4) . ?
C24_20 C25_20 1.402(4) . ?
C24_20 C29_20 1.516(4) . ?
C25_20 C26_20 1.399(4) . ?
C25_20 O28_20 1.366(3) . ?
C26_20 C11_21 1.459(4) . ?
O27_20 H27_20 0.8400 . ?
O28_20 H28_20 0.8400 . ?
C29_20 H29_20 1.0000 . ?
C29_20 C30_20 1.534(4) . ?
C29_20 C42_20 1.526(4) . ?
C30_20 H30A_20 0.9900 . ?
C30_20 H30B_20 0.9900 . ?
C30_20 C31_20 1.530(4) . ?
C31_20 H31_20 1.0000 . ?
C31_20 C32_20 1.534(4) . ?
C31_20 C33_20 1.515(5) . ?
C32_20 H32A_20 0.9800 . ?
C32_20 H32B_20 0.9800 . ?
C32_20 H32C_20 0.9800 . ?
C33_20 H33A_20 0.9800 . ?
C33_20 H33B_20 0.9800 . ?
C33_20 H33C_20 0.9800 . ?
C41_20 C42_20 1.404(4) . ?
C41_20 C46_20 1.403(4) . ?
C41_20 O47_20 1.357(3) . ?
C42_20 C43_20 1.399(4) . ?
C43_20 H43_20 0.9500 . ?
C43_20 C44_20 1.386(4) . ?
C44_20 C45_20 1.374(4) . ?
C44_20 C49_20 1.519(4) . ?
C45_20 C46_20 1.401(4) . ?
C45_20 O48_20 1.372(3) . ?
C46_20 C21_21 1.450(4) . ?
O47_20 H47_20 0.8400 . ?
O48_20 H48_20 0.8400 . ?
C49_20 H49_20 1.0000 . ?
C49_20 C50_20 1.531(4) . ?
C49_20 C62_20 1.524(4) . ?
C50_20 H50A_20 0.9900 . ?
C50_20 H50B_20 0.9900 . ?
C50_20 C51_20 1.531(4) . ?
C51_20 H51_20 1.0000 . ?
C51_20 C52_20 1.515(5) . ?
C51_20 C53_20 1.484(5) . ?
C52_20 H52A_20 0.9800 . ?
C52_20 H52B_20 0.9800 . ?
C52_20 H52C_20 0.9800 . ?
C53_20 H53A_20 0.9800 . ?
C53_20 H53B_20 0.9800 . ?
C53_20 H53C_20 0.9800 . ?
C61_20 C62_20 1.398(4) . ?
C61_20 C66_20 1.391(4) . ?
C61_20 O67_20 1.374(4) . ?
C62_20 C63_20 1.388(4) . ?
C63_20 H63_20 0.9500 . ?
C63_20 C64_20 1.388(4) . ?
C64_20 C65_20 1.397(4) . ?
C64_20 C69_20 1.524(4) . ?
C65_20 C66_20 1.411(4) . ?
C65_20 O68_20 1.370(3) . ?
C66_20 C31_21 1.446(4) . ?
O67_20 H67_20 0.8400 . ?
O68_20 H68_20 0.8400 . ?
C69_20 H69_20 1.0000 . ?
C69_20 C70_20 1.518(4) . ?
C70_20 H70A_20 0.9900 . ?
C70_20 H70B_20 0.9900 . ?
C70_20 C71_20 1.537(4) . ?
C71_20 H71_20 1.0000 . ?
C71_20 C72_20 1.521(4) . ?
C71_20 C73_20 1.510(5) . ?
C72_20 H72A_20 0.9800 . ?
C72_20 H72B_20 0.9800 . ?
C72_20 H72C_20 0.9800 . ?
C73_20 H73A_20 0.9800 . ?
C73_20 H73B_20 0.9800 . ?
C73_20 H73C_20 0.9800 . ?
C1_21 H1_21 0.9500 . ?
C1_21 N2_21 1.280(4) . ?
N2_21 N3_21 1.369(4) . ?
N3_21 H3_21 0.8800 . ?
N3_21 C4_21 1.368(4) . ?
C4_21 O5_21 1.239(4) . ?
C4_21 N6_21 1.340(4) . ?
N6_21 H6_21 0.8800 . ?
N6_21 C1A_22 1.425(14) . ?
N6_21 C1B_22 1.474(12) . ?
C11_21 H11_21 0.9500 . ?
C11_21 N12_21 1.278(4) . ?
N12_21 N13_21 1.359(3) . ?
N13_21 H13_21 0.8800 . ?
N13_21 C14_21 1.363(4) . ?
C14_21 O15_21 1.237(3) . ?
C14_21 N16_21 1.351(4) . ?
N16_21 H16_21 0.8800 . ?
N16_21 C1_23 1.432(4) . ?
C21_21 H21_21 0.9500 . ?
C21_21 N22_21 1.275(4) . ?
N22_21 N23_21 1.354(3) . ?
N23_21 H23_21 0.8800 . ?
N23_21 C24_21 1.366(4) . ?
C24_21 O25_21 1.242(4) . ?
C24_21 N26_21 1.357(4) . ?
N26_21 H26_21 0.8800 . ?
N26_21 C1_24 1.448(4) . ?
C31_21 H31_21 0.9500 . ?
C31_21 N32_21 1.286(4) . ?
N32_21 N33_21 1.358(3) . ?
N33_21 H33_21 0.8800 . ?
N33_21 C34_21 1.361(4) . ?
C34_21 O35_21 1.235(4) . ?
C34_21 N36_21 1.351(4) . ?
N36_21 H36_21 0.8800 . ?
N36_21 C1_25 1.446(4) . ?
C1A_22 H1A_22 1.0000 . ?
C1A_22 C2A_22 1.529(13) . ?
C1A_22 C6_22 1.556(10) . ?
C2A_22 O3A_22 1.240(9) . ?
C2A_22 N4A_22 1.318(10) . ?
N4A_22 C5A_22 1.451(10) . ?
C5A_22 H5AA_22 0.9800 . ?
C5A_22 H5AB_22 0.9800 . ?
C5A_22 H5AC_22 0.9800 . ?
C1B_22 H1B_22 1.0000 . ?
C1B_22 C2B_22 1.515(15) . ?
C1B_22 C6_22 1.480(16) . ?
C2B_22 O3B_22 1.274(14) . ?
C2B_22 N4B_22 1.372(14) . ?
N4B_22 H4B_22 0.8800 . ?
N4B_22 C5B_22 1.515(15) . ?
C5B_22 H5BA_22 0.9800 . ?
C5B_22 H5BB_22 0.9800 . ?
C5B_22 H5BC_22 0.9800 . ?
C6_22 H6AA_22 0.9900 . ?
C6_22 H6AB_22 0.9900 . ?
C6_22 H6BC_22 0.9900 . ?
C6_22 H6BD_22 0.9900 . ?
C6_22 C7_22 1.505(5) . ?
C7_22 C8_22 1.383(6) . ?
C7_22 C12_22 1.361(6) . ?
C8_22 H8_22 0.9500 . ?
C8_22 C9_22 1.379(6) . ?
C9_22 H9_22 0.9500 . ?
C9_22 C10_22 1.363(6) . ?
C10_22 H10_22 0.9500 . ?
C10_22 C11_22 1.359(7) . ?
C11_22 H11_22 0.9500 . ?
C11_22 C12_22 1.406(6) . ?
C12_22 H12_22 0.9500 . ?
C1_23 H1_23 1.0000 . ?
C1_23 C2_23 1.519(4) . ?
C1_23 C6_23 1.544(4) . ?
C2_23 O3_23 1.248(4) . ?
C2_23 N4_23 1.318(4) . ?
N4_23 H4_23 0.8800 . ?
N4_23 C5_23 1.455(5) . ?
C5_23 H5A_23 0.9800 . ?
C5_23 H5B_23 0.9800 . ?
C5_23 H5C_23 0.9800 . ?
C6_23 H6A_23 0.9900 . ?
C6_23 H6B_23 0.9900 . ?
C6_23 C7_23 1.507(5) . ?
C7_23 C8_23 1.377(5) . ?
C7_23 C12_23 1.385(5) . ?
C8_23 H8_23 0.9500 . ?
C8_23 C9_23 1.389(5) . ?
C9_23 H9_23 0.9500 . ?
C9_23 C10_23 1.365(5) . ?
C10_23 H10_23 0.9500 . ?
C10_23 C11_23 1.388(6) . ?
C11_23 H11_23 0.9500 . ?
C11_23 C12_23 1.361(5) . ?
C12_23 H12_23 0.9500 . ?
C1_24 H1_24 1.0000 . ?
C1_24 C2_24 1.522(4) . ?
C1_24 C6_24 1.547(4) . ?
C2_24 O3_24 1.237(4) . ?
C2_24 N4_24 1.327(4) . ?
N4_24 H4_24 0.8800 . ?
N4_24 C5_24 1.451(4) . ?
C5_24 H5A_24 0.9800 . ?
C5_24 H5B_24 0.9800 . ?
C5_24 H5C_24 0.9800 . ?
C6_24 H6A_24 0.9900 . ?
C6_24 H6B_24 0.9900 . ?
C6_24 C7_24 1.514(4) . ?
C7_24 C8_24 1.394(5) . ?
C7_24 C12_24 1.394(5) . ?
C8_24 H8_24 0.9500 . ?
C8_24 C9_24 1.394(5) . ?
C9_24 H9_24 0.9500 . ?
C9_24 C10_24 1.413(6) . ?
C10_24 H10_24 0.9500 . ?
C10_24 C11_24 1.366(6) . ?
C11_24 H11_24 0.9500 . ?
C11_24 C12_24 1.377(5) . ?
C12_24 H12_24 0.9500 . ?
C1_25 H1_25 1.0000 . ?
C1_25 C2_25 1.523(5) . ?
C1_25 C6_25 1.545(4) . ?
C2_25 O3_25 1.229(4) . ?
C2_25 N4_25 1.319(4) . ?
N4_25 H4_25 0.8800 . ?
N4_25 C5_25 1.457(5) . ?
C5_25 H5A_25 0.9800 . ?
C5_25 H5B_25 0.9800 . ?
C5_25 H5C_25 0.9800 . ?
C6_25 H6A_25 0.9900 . ?
C6_25 H6B_25 0.9900 . ?
C6_25 C7_25 1.509(5) . ?
C7_25 C8_25 1.387(5) . ?
C7_25 C12_25 1.369(5) . ?
C8_25 H8_25 0.9500 . ?
C8_25 C9_25 1.398(7) . ?
C9_25 H9_25 0.9500 . ?
C9_25 C10_25 1.359(7) . ?
C10_25 H10_25 0.9500 . ?
C10_25 C11_25 1.378(6) . ?
C11_25 H11_25 0.9500 . ?
C11_25 C12_25 1.388(5) . ?
C12_25 H12_25 0.9500 . ?
C1A_26 H1AA_26 0.9800 . ?
C1A_26 H1AB_26 0.9800 . ?
C1A_26 H1AC_26 0.9800 . ?
C1A_26 O2A_26 1.420(11) . ?
O2A_26 H2A_26 0.8400 . ?
C11A_26 H11A_26 0.9800 . ?
C11A_26 H11B_26 0.9800 . ?
C11A_26 H11C_26 0.9800 . ?
C11A_26 O12A_26 1.352(6) . ?
O12A_26 H12A_26 0.8400 . ?
C11B_26 H11D_26 0.9800 . ?
C11B_26 H11E_26 0.9800 . ?
C11B_26 H11F_26 0.9800 . ?
C11B_26 O12B_26 1.43(2) . ?
O12B_26 H12B_26 0.8400 . ?
C21C_26 H21A_26 0.9800 . ?
C21C_26 H21B_26 0.9800 . ?
C21C_26 H21C_26 0.9800 . ?
C21C_26 O22C_26 1.421(12) . ?
O22C_26 H22C_26 0.8400 . ?

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
Cl2_1 C1_1 Cl1_1 107.2(3) . . ?
Cl3_1 C1_1 Cl2_1 116.5(5) . . ?
Cl3_1 C1_1 Cl1_1 110.6(4) . . ?
Cl7_1 C7_1 Cl8_1 106.0(3) . . ?
Cl7_1 C7_1 H7_1 110.7 . . ?
Cl8_1 C7_1 H7_1 110.7 . . ?
Cl9_1 C7_1 Cl7_1 110.9(2) . . ?
Cl9_1 C7_1 Cl8_1 107.7(2) . . ?
Cl9_1 C7_1 H7_1 110.7 . . ?
Cl4_1 C4_1 Cl5_1 112.5(9) . . ?
Cl4_1 C4_1 H4_1 105.4 . . ?
Cl5_1 C4_1 H4_1 105.4 . . ?
Cl6_1 C4_1 Cl4_1 116.0(10) . . ?
Cl6_1 C4_1 Cl5_1 111.1(10) . . ?
Cl6_1 C4_1 H4_1 105.4 . . ?
Cl10_1 C10_1 H10_1 111.6 . . ?
Cl11_1 C10_1 Cl10_1 111.7(8) . . ?
Cl11_1 C10_1 H10_1 111.6 . . ?
Cl12_1 C10_1 Cl10_1 105.5(11) . . ?
Cl12_1 C10_1 Cl11_1 104.6(11) . . ?
Cl12_1 C10_1 H10_1 111.6 . . ?
Cl1C_1 C1C_1 H1C_1 108.1 . . ?
Cl2C_1 C1C_1 H1C_1 108.1 . . ?
Cl2C_1 C1C_1 Cl1C_1 106.8(7) . . ?
Cl3C_1 C1C_1 H1C_1 108.1 . . ?
Cl3C_1 C1C_1 Cl1C_1 114.7(8) . . ?
Cl3C_1 C1C_1 Cl2C_1 110.8(9) . . ?
C2_2 C1_2 C6_2 122.6(3) . . ?
O7_2 C1_2 C2_2 116.8(2) . . ?
O7_2 C1_2 C6_2 120.6(3) . . ?
C1_2 C2_2 C69_2 120.6(2) . . ?
C3_2 C2_2 C1_2 117.0(2) . . ?
C3_2 C2_2 C69_2 122.4(2) . . ?
C2_2 C3_2 H3_2 118.2 . . ?
C2_2 C3_2 C4_2 123.6(3) . . ?
C4_2 C3_2 H3_2 118.2 . . ?
C3_2 C4_2 C9_2 122.2(3) . . ?
C5_2 C4_2 C3_2 116.7(3) . . ?
C5_2 C4_2 C9_2 121.1(3) . . ?
C4_2 C5_2 C6_2 122.4(3) . . ?
O8_2 C5_2 C4_2 122.3(3) . . ?
O8_2 C5_2 C6_2 115.3(3) . . ?
C1_2 C6_2 C5_2 117.6(3) . . ?
C1_2 C6_2 C1_3 124.0(3) . . ?
C5_2 C6_2 C1_3 118.4(3) . . ?
C1_2 O7_2 H7_2 109.5 . . ?
C5_2 O8_2 H8_2 109.5 . . ?
C4_2 C9_2 H9_2 105.9 . . ?
C4_2 C9_2 C10_2 115.0(2) . . ?
C4_2 C9_2 C22_2 111.1(2) . . ?
C10_2 C9_2 H9_2 105.9 . . ?
C22_2 C9_2 H9_2 105.9 . . ?
C22_2 C9_2 C10_2 112.2(2) . . ?
C9_2 C10_2 H10A_2 107.9 . . ?
C9_2 C10_2 H10B_2 107.9 . . ?
C9_2 C10_2 H10C_2 108.1 . . ?
C9_2 C10_2 H10D_2 108.1 . . ?
H10A_2 C10_2 H10B_2 107.2 . . ?
H10A_2 C10_2 H10C_2 80.6 . . ?
H10A_2 C10_2 H10D_2 28.6 . . ?
H10B_2 C10_2 H10C_2 138.4 . . ?
H10B_2 C10_2 H10D_2 80.3 . . ?
H10C_2 C10_2 H10D_2 107.3 . . ?
C11A_2 C10_2 C9_2 117.7(4) . . ?
C11A_2 C10_2 H10A_2 107.9 . . ?
C11A_2 C10_2 H10B_2 107.9 . . ?
C11A_2 C10_2 H10C_2 34.9 . . ?
C11A_2 C10_2 H10D_2 127.0 . . ?
C11B_2 C10_2 C9_2 116.8(3) . . ?
C11B_2 C10_2 H10A_2 127.8 . . ?
C11B_2 C10_2 H10B_2 35.0 . . ?
C11B_2 C10_2 H10C_2 108.1 . . ?
C11B_2 C10_2 H10D_2 108.1 . . ?
C11B_2 C10_2 C11A_2 74.3(4) . . ?
C22_2 C21_2 C26_2 122.1(3) . . ?
O27_2 C21_2 C22_2 117.4(3) . . ?
O27_2 C21_2 C26_2 120.4(3) . . ?
C21_2 C22_2 C9_2 120.3(3) . . ?
C23_2 C22_2 C9_2 122.9(3) . . ?
C23_2 C22_2 C21_2 116.8(3) . . ?
C22_2 C23_2 H23_2 117.9 . . ?
C24_2 C23_2 C22_2 124.2(3) . . ?
C24_2 C23_2 H23_2 117.9 . . ?
C23_2 C24_2 C25_2 117.2(3) . . ?
C23_2 C24_2 C29_2 122.1(3) . . ?
C25_2 C24_2 C29_2 120.7(2) . . ?
C24_2 C25_2 C26_2 121.4(3) . . ?
O28_2 C25_2 C24_2 122.7(3) . . ?
O28_2 C25_2 C26_2 115.9(2) . . ?
C21_2 C26_2 C11_3 122.6(3) . . ?
C25_2 C26_2 C21_2 118.2(3) . . ?
C25_2 C26_2 C11_3 119.2(3) . . ?
C21_2 O27_2 H27_2 109.5 . . ?
C25_2 O28_2 H28_2 109.5 . . ?
C24_2 C29_2 H29_2 106.7 . . ?
C24_2 C29_2 C30_2 113.0(2) . . ?
C24_2 C29_2 C42_2 111.7(2) . . ?
C30_2 C29_2 H29_2 106.7 . . ?
C42_2 C29_2 H29_2 106.7 . . ?
C42_2 C29_2 C30_2 111.6(2) . . ?
C29_2 C30_2 H30A_2 108.5 . . ?
C29_2 C30_2 H30B_2 108.5 . . ?
H30A_2 C30_2 H30B_2 107.5 . . ?
C31_2 C30_2 C29_2 115.0(2) . . ?
C31_2 C30_2 H30A_2 108.5 . . ?
C31_2 C30_2 H30B_2 108.5 . . ?
C30_2 C31_2 H31_2 108.2 . . ?
C32_2 C31_2 C30_2 110.0(3) . . ?
C32_2 C31_2 H31_2 108.2 . . ?
C32_2 C31_2 C33_2 110.8(3) . . ?
C33_2 C31_2 C30_2 111.3(3) . . ?
C33_2 C31_2 H31_2 108.2 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C31_2 C33_2 H33A_2 109.5 . . ?
C31_2 C33_2 H33B_2 109.5 . . ?
C31_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C42_2 C41_2 C46_2 121.9(3) . . ?
O47_2 C41_2 C42_2 116.5(2) . . ?
O47_2 C41_2 C46_2 121.6(2) . . ?
C41_2 C42_2 C29_2 120.7(2) . . ?
C43_2 C42_2 C29_2 122.3(2) . . ?
C43_2 C42_2 C41_2 117.0(3) . . ?
C42_2 C43_2 H43_2 118.2 . . ?
C42_2 C43_2 C44_2 123.5(3) . . ?
C44_2 C43_2 H43_2 118.2 . . ?
C43_2 C44_2 C49_2 119.9(2) . . ?
C45_2 C44_2 C43_2 118.1(3) . . ?
C45_2 C44_2 C49_2 121.9(3) . . ?
C44_2 C45_2 C46_2 120.7(3) . . ?
O48_2 C45_2 C44_2 122.9(3) . . ?
O48_2 C45_2 C46_2 116.5(2) . . ?
C41_2 C46_2 C45_2 118.8(3) . . ?
C41_2 C46_2 C21_3 123.4(3) . . ?
C45_2 C46_2 C21_3 117.8(3) . . ?
C41_2 O47_2 H47_2 109.5 . . ?
C45_2 O48_2 H48_2 109.5 . . ?
C44_2 C49_2 H49_2 106.6 . . ?
C44_2 C49_2 C50_2 112.2(2) . . ?
C50_2 C49_2 H49_2 106.6 . . ?
C62_2 C49_2 C44_2 111.1(2) . . ?
C62_2 C49_2 H49_2 106.6 . . ?
C62_2 C49_2 C50_2 113.3(2) . . ?
C49_2 C50_2 H50A_2 108.7 . . ?
C49_2 C50_2 H50B_2 108.7 . . ?
H50A_2 C50_2 H50B_2 107.6 . . ?
C51_2 C50_2 C49_2 114.1(2) . . ?
C51_2 C50_2 H50A_2 108.7 . . ?
C51_2 C50_2 H50B_2 108.7 . . ?
C50_2 C51_2 H51_2 107.6 . . ?
C50_2 C51_2 C53_2 112.2(3) . . ?
C52_2 C51_2 C50_2 110.8(3) . . ?
C52_2 C51_2 H51_2 107.6 . . ?
C52_2 C51_2 C53_2 111.0(3) . . ?
C53_2 C51_2 H51_2 107.6 . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
C51_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
C51_2 C53_2 H53A_2 109.5 . . ?
C51_2 C53_2 H53B_2 109.5 . . ?
C51_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C62_2 C61_2 C66_2 122.4(3) . . ?
C62_2 C61_2 O67_2 117.7(3) . . ?
O67_2 C61_2 C66_2 119.9(3) . . ?
C61_2 C62_2 C49_2 119.1(3) . . ?
C61_2 C62_2 C63_2 117.0(3) . . ?
C63_2 C62_2 C49_2 123.9(3) . . ?
C62_2 C63_2 H63_2 118.0 . . ?
C64_2 C63_2 C62_2 124.0(3) . . ?
C64_2 C63_2 H63_2 118.0 . . ?
C63_2 C64_2 C65_2 116.8(3) . . ?
C63_2 C64_2 C69_2 121.7(2) . . ?
C65_2 C64_2 C69_2 121.5(3) . . ?
C66_2 C65_2 C64_2 121.6(3) . . ?
O68_2 C65_2 C64_2 123.3(3) . . ?
O68_2 C65_2 C66_2 115.1(2) . . ?
C61_2 C66_2 C31_3 122.9(3) . . ?
C65_2 C66_2 C61_2 118.2(3) . . ?
C65_2 C66_2 C31_3 118.8(3) . . ?
C61_2 O67_2 H67_2 109.5 . . ?
C65_2 O68_2 H68_2 109.5 . . ?
C2_2 C69_2 H69_2 106.6 . . ?
C64_2 C69_2 C2_2 110.4(2) . . ?
C64_2 C69_2 H69_2 106.6 . . ?
C64_2 C69_2 C70_2 112.5(2) . . ?
C70_2 C69_2 C2_2 113.6(2) . . ?
C70_2 C69_2 H69_2 106.6 . . ?
C69_2 C70_2 H70A_2 108.1 . . ?
C69_2 C70_2 H70B_2 108.1 . . ?
H70A_2 C70_2 H70B_2 107.3 . . ?
C71_2 C70_2 C69_2 117.0(2) . . ?
C71_2 C70_2 H70A_2 108.1 . . ?
C71_2 C70_2 H70B_2 108.1 . . ?
C70_2 C71_2 H71_2 107.8 . . ?
C70_2 C71_2 C73_2 112.4(3) . . ?
C72_2 C71_2 C70_2 110.8(3) . . ?
C72_2 C71_2 H71_2 107.8 . . ?
C72_2 C71_2 C73_2 110.1(3) . . ?
C73_2 C71_2 H71_2 107.8 . . ?
C71_2 C72_2 H72A_2 109.5 . . ?
C71_2 C72_2 H72B_2 109.5 . . ?
C71_2 C72_2 H72C_2 109.5 . . ?
H72A_2 C72_2 H72B_2 109.5 . . ?
H72A_2 C72_2 H72C_2 109.5 . . ?
H72B_2 C72_2 H72C_2 109.5 . . ?
C71_2 C73_2 H73A_2 109.5 . . ?
C71_2 C73_2 H73B_2 109.5 . . ?
C71_2 C73_2 H73C_2 109.5 . . ?
H73A_2 C73_2 H73B_2 109.5 . . ?
H73A_2 C73_2 H73C_2 109.5 . . ?
H73B_2 C73_2 H73C_2 109.5 . . ?
C10_2 C11A_2 H11A_2 107.4 . . ?
C10_2 C11A_2 C12A_2 113.4(6) . . ?
C10_2 C11A_2 C13A_2 109.9(6) . . ?
C12A_2 C11A_2 H11A_2 107.4 . . ?
C13A_2 C11A_2 H11A_2 107.4 . . ?
C13A_2 C11A_2 C12A_2 111.1(7) . . ?
C11A_2 C12A_2 H12A_2 109.5 . . ?
C11A_2 C12A_2 H12B_2 109.5 . . ?
C11A_2 C12A_2 H12C_2 109.5 . . ?
H12A_2 C12A_2 H12B_2 109.5 . . ?
H12A_2 C12A_2 H12C_2 109.5 . . ?
H12B_2 C12A_2 H12C_2 109.5 . . ?
C11A_2 C13A_2 H13A_2 109.5 . . ?
C11A_2 C13A_2 H13B_2 109.5 . . ?
C11A_2 C13A_2 H13C_2 109.5 . . ?
H13A_2 C13A_2 H13B_2 109.5 . . ?
H13A_2 C13A_2 H13C_2 109.5 . . ?
H13B_2 C13A_2 H13C_2 109.5 . . ?
C10_2 C11B_2 H11B_2 109.4 . . ?
C10_2 C11B_2 C13B_2 112.6(5) . . ?
C12B_2 C11B_2 C10_2 111.4(8) . . ?
C12B_2 C11B_2 H11B_2 109.4 . . ?
C12B_2 C11B_2 C13B_2 104.4(10) . . ?
C13B_2 C11B_2 H11B_2 109.4 . . ?
C11B_2 C12B_2 H12D_2 109.5 . . ?
C11B_2 C12B_2 H12E_2 109.5 . . ?
C11B_2 C12B_2 H12F_2 109.5 . . ?
H12D_2 C12B_2 H12E_2 109.5 . . ?
H12D_2 C12B_2 H12F_2 109.5 . . ?
H12E_2 C12B_2 H12F_2 109.5 . . ?
C11B_2 C13B_2 H13D_2 109.5 . . ?
C11B_2 C13B_2 H13E_2 109.5 . . ?
C11B_2 C13B_2 H13F_2 109.5 . . ?
H13D_2 C13B_2 H13E_2 109.5 . . ?
H13D_2 C13B_2 H13F_2 109.5 . . ?
H13E_2 C13B_2 H13F_2 109.5 . . ?
C6_2 C1_3 H1_3 119.5 . . ?
N2_3 C1_3 C6_2 121.0(3) . . ?
N2_3 C1_3 H1_3 119.5 . . ?
C1_3 N2_3 N3_3 115.4(3) . . ?
N2_3 N3_3 H3_3 119.9 . . ?
C4_3 N3_3 N2_3 120.2(3) . . ?
C4_3 N3_3 H3_3 119.9 . . ?
O5_3 C4_3 N3_3 119.0(3) . . ?
O5_3 C4_3 N6_3 123.0(3) . . ?
N6_3 C4_3 N3_3 117.9(3) . . ?
C4_3 N6_3 H6_3 118.5 . . ?
C4_3 N6_3 C1_4 123.0(3) . . ?
C1_4 N6_3 H6_3 118.5 . . ?
C26_2 C11_3 H11_3 118.7 . . ?
N12_3 C11_3 C26_2 122.5(3) . . ?
N12_3 C11_3 H11_3 118.7 . . ?
C11_3 N12_3 N13_3 115.5(2) . . ?
N12_3 N13_3 H13_3 118.9 . . ?
C14_3 N13_3 N12_3 122.2(2) . . ?
C14_3 N13_3 H13_3 118.9 . . ?
O15_3 C14_3 N13_3 120.0(3) . . ?
O15_3 C14_3 N16_3 123.0(3) . . ?
N16_3 C14_3 N13_3 117.0(3) . . ?
C14_3 N16_3 H16_3 118.9 . . ?
C14_3 N16_3 C1_5 122.2(3) . . ?
C1_5 N16_3 H16_3 118.9 . . ?
C46_2 C21_3 H21_3 119.4 . . ?
N22_3 C21_3 C46_2 121.2(3) . . ?
N22_3 C21_3 H21_3 119.4 . . ?
C21_3 N22_3 N23_3 114.9(2) . . ?
N22_3 N23_3 H23_3 120.3 . . ?
C24_3 N23_3 N22_3 119.4(2) . . ?
C24_3 N23_3 H23_3 120.3 . . ?
O25_3 C24_3 N23_3 120.1(3) . . ?
O25_3 C24_3 N26_3 122.9(3) . . ?
N26_3 C24_3 N23_3 117.0(3) . . ?
C24_3 N26_3 H26_3 119.9 . . ?
C24_3 N26_3 C1_6 120.2(3) . . ?
C1_6 N26_3 H26_3 119.9 . . ?
C66_2 C31_3 H31_3 120.5 . . ?
N32_3 C31_3 C66_2 119.1(3) . . ?
N32_3 C31_3 H31_3 120.5 . . ?
C31_3 N32_3 N33_3 117.7(3) . . ?
N32_3 N33_3 H33_3 120.6 . . ?
C34_3 N33_3 N32_3 118.8(2) . . ?
C34_3 N33_3 H33_3 120.6 . . ?
O35_3 C34_3 N33_3 119.7(3) . . ?
O35_3 C34_3 N36_3 122.7(3) . . ?
N36_3 C34_3 N33_3 117.6(3) . . ?
C34_3 N36_3 H36_3 120.2 . . ?
C34_3 N36_3 C1_7 119.6(3) . . ?
C1_7 N36_3 H36_3 120.2 . . ?
N6_3 C1_4 H1A_4 109.5 . . ?
N6_3 C1_4 H1B_4 106.4 . . ?
N6_3 C1_4 C2_4 111.8(3) . . ?
N6_3 C1_4 C6A_4 106.6(3) . . ?
H1A_4 C1_4 H1B_4 6.3 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 106.4 . . ?
C2_4 C1_4 C6A_4 110.0(3) . . ?
C6A_4 C1_4 H1A_4 109.5 . . ?
C6A_4 C1_4 H1B_4 115.8 . . ?
C6B_4 C1_4 N6_3 122.9(7) . . ?
C6B_4 C1_4 H1A_4 100.2 . . ?
C6B_4 C1_4 H1B_4 106.4 . . ?
C6B_4 C1_4 C2_4 101.9(7) . . ?
C6B_4 C1_4 C6A_4 16.4(6) . . ?
O3_4 C2_4 C1_4 122.9(3) . . ?
O3_4 C2_4 N4A_4 114.3(4) . . ?
O3_4 C2_4 N4C_4 131.0(5) . . ?
N4A_4 C2_4 C1_4 121.8(4) . . ?
N4A_4 C2_4 N4C_4 36.1(5) . . ?
N4C_4 C2_4 C1_4 102.0(4) . . ?
C2_4 N4A_4 H4A_4 117.9 . . ?
C2_4 N4A_4 C5A_4 124.2(6) . . ?
C5A_4 N4A_4 H4A_4 117.9 . . ?
N4A_4 C5A_4 H5AA_4 109.5 . . ?
N4A_4 C5A_4 H5AB_4 109.5 . . ?
N4A_4 C5A_4 H5AC_4 109.5 . . ?
H5AA_4 C5A_4 H5AB_4 109.5 . . ?
H5AA_4 C5A_4 H5AC_4 109.5 . . ?
H5AB_4 C5A_4 H5AC_4 109.5 . . ?
C2_4 N4C_4 H4C_4 122.9 . . ?
C2_4 N4C_4 C5B_4 114.3(8) . . ?
C5B_4 N4C_4 H4C_4 122.9 . . ?
N4C_4 C5B_4 H5BA_4 109.5 . . ?
N4C_4 C5B_4 H5BB_4 109.5 . . ?
N4C_4 C5B_4 H5BC_4 109.5 . . ?
H5BA_4 C5B_4 H5BB_4 109.5 . . ?
H5BA_4 C5B_4 H5BC_4 109.5 . . ?
H5BB_4 C5B_4 H5BC_4 109.5 . . ?
C1_4 C6A_4 H6AA_4 108.6 . . ?
C1_4 C6A_4 H6AB_4 108.6 . . ?
H6AA_4 C6A_4 H6AB_4 107.5 . . ?
C7A_4 C6A_4 C1_4 114.9(4) . . ?
C7A_4 C6A_4 H6AA_4 108.6 . . ?
C7A_4 C6A_4 H6AB_4 108.6 . . ?
C8A_4 C7A_4 C6A_4 123.4(4) . . ?
C8A_4 C7A_4 C12A_4 118.2(5) . . ?
C12A_4 C7A_4 C6A_4 118.5(5) . . ?
C7A_4 C8A_4 H8A_4 119.3 . . ?
C7A_4 C8A_4 C9A_4 121.5(5) . . ?
C9A_4 C8A_4 H8A_4 119.3 . . ?
C8A_4 C9A_4 H9A_4 120.3 . . ?
C10A_4 C9A_4 C8A_4 119.5(6) . . ?
C10A_4 C9A_4 H9A_4 120.3 . . ?
C9A_4 C10A_4 H10A_4 119.9 . . ?
C11A_4 C10A_4 C9A_4 120.2(6) . . ?
C11A_4 C10A_4 H10A_4 119.9 . . ?
C10A_4 C11A_4 H11A_4 119.8 . . ?
C10A_4 C11A_4 C12A_4 120.4(5) . . ?
C12A_4 C11A_4 H11A_4 119.8 . . ?
C7A_4 C12A_4 H12A_4 119.9 . . ?
C11A_4 C12A_4 C7A_4 120.2(6) . . ?
C11A_4 C12A_4 H12A_4 119.9 . . ?
C1_4 C6B_4 H6BA_4 109.2 . . ?
C1_4 C6B_4 H6BB_4 109.2 . . ?
C1_4 C6B_4 C7B_4 112.1(11) . . ?
H6BA_4 C6B_4 H6BB_4 107.9 . . ?
C7B_4 C6B_4 H6BA_4 109.2 . . ?
C7B_4 C6B_4 H6BB_4 109.2 . . ?
C8B_4 C7B_4 C6B_4 120.5(7) . . ?
C8B_4 C7B_4 C12B_4 120.0 . . ?
C12B_4 C7B_4 C6B_4 119.5(7) . . ?
C7B_4 C8B_4 H8B_4 120.0 . . ?
C9B_4 C8B_4 C7B_4 120.0 . . ?
C9B_4 C8B_4 H8B_4 120.0 . . ?
C8B_4 C9B_4 H9B_4 120.0 . . ?
C8B_4 C9B_4 C10B_4 120.0 . . ?
C10B_4 C9B_4 H9B_4 120.0 . . ?
C9B_4 C10B_4 H10B_4 120.0 . . ?
C11B_4 C10B_4 C9B_4 120.0 . . ?
C11B_4 C10B_4 H10B_4 120.0 . . ?
C10B_4 C11B_4 H11B_4 120.0 . . ?
C10B_4 C11B_4 C12B_4 120.0 . . ?
C12B_4 C11B_4 H11B_4 120.0 . . ?
C7B_4 C12B_4 H12B_4 120.0 . . ?
C11B_4 C12B_4 C7B_4 120.0 . . ?
C11B_4 C12B_4 H12B_4 120.0 . . ?
N16_3 C1_5 H1_5 108.8 . . ?
N16_3 C1_5 C2_5 110.7(3) . . ?
N16_3 C1_5 C6_5 111.3(3) . . ?
C2_5 C1_5 H1_5 108.8 . . ?
C6_5 C1_5 H1_5 108.8 . . ?
C6_5 C1_5 C2_5 108.5(3) . . ?
O3_5 C2_5 C1_5 121.2(3) . . ?
O3_5 C2_5 N4_5 122.7(4) . . ?
N4_5 C2_5 C1_5 116.0(3) . . ?
C2_5 N4_5 H4_5 119.3 . . ?
C2_5 N4_5 C5_5 121.5(4) . . ?
C5_5 N4_5 H4_5 119.3 . . ?
N4_5 C5_5 H5A_5 109.5 . . ?
N4_5 C5_5 H5B_5 109.5 . . ?
N4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C1_5 C6_5 H6A_5 108.6 . . ?
C1_5 C6_5 H6B_5 108.6 . . ?
H6A_5 C6_5 H6B_5 107.6 . . ?
C7_5 C6_5 C1_5 114.5(3) . . ?
C7_5 C6_5 H6A_5 108.6 . . ?
C7_5 C6_5 H6B_5 108.6 . . ?
C8_5 C7_5 C6_5 121.1(3) . . ?
C8_5 C7_5 C12_5 118.0(3) . . ?
C12_5 C7_5 C6_5 120.9(3) . . ?
C7_5 C8_5 H8_5 119.7 . . ?
C7_5 C8_5 C9_5 120.6(4) . . ?
C9_5 C8_5 H8_5 119.7 . . ?
C8_5 C9_5 H9_5 120.0 . . ?
C10_5 C9_5 C8_5 119.9(4) . . ?
C10_5 C9_5 H9_5 120.0 . . ?
C9_5 C10_5 H10_5 120.0 . . ?
C9_5 C10_5 C11_5 119.9(4) . . ?
C11_5 C10_5 H10_5 120.0 . . ?
C10_5 C11_5 H11_5 119.7 . . ?
C12_5 C11_5 C10_5 120.6(4) . . ?
C12_5 C11_5 H11_5 119.7 . . ?
C7_5 C12_5 H12_5 119.5 . . ?
C11_5 C12_5 C7_5 120.9(4) . . ?
C11_5 C12_5 H12_5 119.5 . . ?
N26_3 C1_6 H1_6 109.3 . . ?
N26_3 C1_6 C2_6 109.6(3) . . ?
N26_3 C1_6 C6_6 109.6(3) . . ?
C2_6 C1_6 H1_6 109.3 . . ?
C6_6 C1_6 H1_6 109.3 . . ?
C6_6 C1_6 C2_6 109.5(3) . . ?
O3_6 C2_6 C1_6 120.5(3) . . ?
O3_6 C2_6 N4_6 121.9(4) . . ?
N4_6 C2_6 C1_6 117.5(3) . . ?
C2_6 N4_6 H4_6 119.5 . . ?
C2_6 N4_6 C5_6 121.1(4) . . ?
C5_6 N4_6 H4_6 119.5 . . ?
N4_6 C5_6 H5A_6 109.5 . . ?
N4_6 C5_6 H5B_6 109.5 . . ?
N4_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C1_6 C6_6 H6A_6 108.6 . . ?
C1_6 C6_6 H6B_6 108.6 . . ?
H6A_6 C6_6 H6B_6 107.5 . . ?
C7_6 C6_6 C1_6 114.8(3) . . ?
C7_6 C6_6 H6A_6 108.6 . . ?
C7_6 C6_6 H6B_6 108.6 . . ?
C8_6 C7_6 C6_6 119.8(3) . . ?
C8_6 C7_6 C12_6 119.4(4) . . ?
C12_6 C7_6 C6_6 120.7(4) . . ?
C7_6 C8_6 H8_6 120.3 . . ?
C7_6 C8_6 C9_6 119.4(4) . . ?
C9_6 C8_6 H8_6 120.3 . . ?
C8_6 C9_6 H9_6 120.3 . . ?
C8_6 C9_6 C10_6 119.5(5) . . ?
C10_6 C9_6 H9_6 120.3 . . ?
C9_6 C10_6 H10_6 120.4 . . ?
C11_6 C10_6 C9_6 119.2(5) . . ?
C11_6 C10_6 H10_6 120.4 . . ?
C10_6 C11_6 H11_6 119.7 . . ?
C12_6 C11_6 C10_6 120.7(5) . . ?
C12_6 C11_6 H11_6 119.7 . . ?
C7_6 C12_6 H12_6 119.1 . . ?
C11_6 C12_6 C7_6 121.8(5) . . ?
C11_6 C12_6 H12_6 119.1 . . ?
N36_3 C1_7 H1_7 109.3 . . ?
N36_3 C1_7 C2_7 108.8(2) . . ?
N36_3 C1_7 C6_7 109.9(3) . . ?
C2_7 C1_7 H1_7 109.3 . . ?
C2_7 C1_7 C6_7 110.4(3) . . ?
C6_7 C1_7 H1_7 109.3 . . ?
O3_7 C2_7 C1_7 120.4(3) . . ?
O3_7 C2_7 N4_7 124.2(3) . . ?
N4_7 C2_7 C1_7 115.4(3) . . ?
C2_7 N4_7 H4_7 118.2 . . ?
C2_7 N4_7 C5_7 123.5(3) . . ?
C5_7 N4_7 H4_7 118.2 . . ?
N4_7 C5_7 H5A_7 109.5 . . ?
N4_7 C5_7 H5B_7 109.5 . . ?
N4_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
C1_7 C6_7 H6A_7 109.0 . . ?
C1_7 C6_7 H6B_7 109.0 . . ?
H6A_7 C6_7 H6B_7 107.8 . . ?
C7_7 C6_7 C1_7 113.1(3) . . ?
C7_7 C6_7 H6A_7 109.0 . . ?
C7_7 C6_7 H6B_7 109.0 . . ?
C8_7 C7_7 C6_7 120.9(3) . . ?
C12_7 C7_7 C6_7 121.3(3) . . ?
C12_7 C7_7 C8_7 117.7(3) . . ?
C7_7 C8_7 H8_7 119.4 . . ?
C9_7 C8_7 C7_7 121.2(3) . . ?
C9_7 C8_7 H8_7 119.4 . . ?
C8_7 C9_7 H9_7 119.9 . . ?
C8_7 C9_7 C10_7 120.1(3) . . ?
C10_7 C9_7 H9_7 119.9 . . ?
C9_7 C10_7 H10_7 120.5 . . ?
C11_7 C10_7 C9_7 118.9(3) . . ?
C11_7 C10_7 H10_7 120.5 . . ?
C10_7 C11_7 H11_7 119.3 . . ?
C10_7 C11_7 C12_7 121.3(3) . . ?
C12_7 C11_7 H11_7 119.3 . . ?
C7_7 C12_7 C11_7 120.6(3) . . ?
C7_7 C12_7 H12_7 119.7 . . ?
C11_7 C12_7 H12_7 119.7 . . ?
C2_8 C1_8 C6_8 121.8(3) . . ?
O7_8 C1_8 C2_8 117.9(3) . . ?
O7_8 C1_8 C6_8 120.3(3) . . ?
C1_8 C2_8 C3_8 117.8(3) . . ?
C1_8 C2_8 C69_8 119.5(3) . . ?
C3_8 C2_8 C69_8 122.6(3) . . ?
C2_8 C3_8 H3_8 118.5 . . ?
C2_8 C3_8 C4_8 122.9(3) . . ?
C4_8 C3_8 H3_8 118.5 . . ?
C3_8 C4_8 C9_8 121.8(3) . . ?
C5_8 C4_8 C3_8 117.4(3) . . ?
C5_8 C4_8 C9_8 120.8(3) . . ?
C4_8 C5_8 C6_8 121.5(3) . . ?
O8_8 C5_8 C4_8 123.3(3) . . ?
O8_8 C5_8 C6_8 115.2(3) . . ?
C1_8 C6_8 C1_9 121.7(3) . . ?
C5_8 C6_8 C1_8 118.4(3) . . ?
C5_8 C6_8 C1_9 119.8(3) . . ?
C1_8 O7_8 H7_8 109.5 . . ?
C5_8 O8_8 H8_8 109.5 . . ?
C4_8 C9_8 H9_8 106.4 . . ?
C4_8 C9_8 C10_8 114.9(2) . . ?
C4_8 C9_8 C22_8 111.1(2) . . ?
C10_8 C9_8 H9_8 106.4 . . ?
C22_8 C9_8 H9_8 106.4 . . ?
C22_8 C9_8 C10_8 111.1(2) . . ?
C9_8 C10_8 H10A_8 108.9 . . ?
C9_8 C10_8 H10B_8 108.9 . . ?
C9_8 C10_8 C11_8 113.4(2) . . ?
H10A_8 C10_8 H10B_8 107.7 . . ?
C11_8 C10_8 H10A_8 108.9 . . ?
C11_8 C10_8 H10B_8 108.9 . . ?
C10_8 C11_8 H11_8 107.9 . . ?
C12_8 C11_8 C10_8 110.1(2) . . ?
C12_8 C11_8 H11_8 107.9 . . ?
C13_8 C11_8 C10_8 111.7(3) . . ?
C13_8 C11_8 H11_8 107.9 . . ?
C13_8 C11_8 C12_8 111.1(3) . . ?
C11_8 C12_8 H12A_8 109.5 . . ?
C11_8 C12_8 H12B_8 109.5 . . ?
C11_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C11_8 C13_8 H13A_8 109.5 . . ?
C11_8 C13_8 H13B_8 109.5 . . ?
C11_8 C13_8 H13C_8 109.5 . . ?
H13A_8 C13_8 H13B_8 109.5 . . ?
H13A_8 C13_8 H13C_8 109.5 . . ?
H13B_8 C13_8 H13C_8 109.5 . . ?
C22_8 C21_8 C26_8 121.5(3) . . ?
O27_8 C21_8 C22_8 118.0(2) . . ?
O27_8 C21_8 C26_8 120.5(2) . . ?
C21_8 C22_8 C9_8 120.6(2) . . ?
C23_8 C22_8 C9_8 122.1(2) . . ?
C23_8 C22_8 C21_8 117.3(3) . . ?
C22_8 C23_8 H23_8 117.9 . . ?
C22_8 C23_8 C24_8 124.1(3) . . ?
C24_8 C23_8 H23_8 117.9 . . ?
C23_8 C24_8 C29_8 121.6(2) . . ?
C25_8 C24_8 C23_8 117.2(2) . . ?
C25_8 C24_8 C29_8 121.2(2) . . ?
C24_8 C25_8 C26_8 121.7(3) . . ?
O28_8 C25_8 C24_8 122.2(2) . . ?
O28_8 C25_8 C26_8 116.1(2) . . ?
C21_8 C26_8 C11_9 121.7(3) . . ?
C25_8 C26_8 C21_8 118.1(2) . . ?
C25_8 C26_8 C11_9 120.3(3) . . ?
C21_8 O27_8 H27_8 109.5 . . ?
C25_8 O28_8 H28_8 109.5 . . ?
C24_8 C29_8 H29_8 106.6 . . ?
C24_8 C29_8 C30_8 113.1(2) . . ?
C24_8 C29_8 C42_8 111.6(2) . . ?
C30_8 C29_8 H29_8 106.6 . . ?
C42_8 C29_8 H29_8 106.6 . . ?
C42_8 C29_8 C30_8 111.9(2) . . ?
C29_8 C30_8 H30A_8 108.6 . . ?
C29_8 C30_8 H30B_8 108.6 . . ?
H30A_8 C30_8 H30B_8 107.6 . . ?
C31_8 C30_8 C29_8 114.6(2) . . ?
C31_8 C30_8 H30A_8 108.6 . . ?
C31_8 C30_8 H30B_8 108.6 . . ?
C30_8 C31_8 H31_8 107.8 . . ?
C30_8 C31_8 C32_8 110.5(3) . . ?
C32_8 C31_8 H31_8 107.8 . . ?
C33_8 C31_8 C30_8 113.0(3) . . ?
C33_8 C31_8 H31_8 107.8 . . ?
C33_8 C31_8 C32_8 109.7(3) . . ?
C31_8 C32_8 H32A_8 109.5 . . ?
C31_8 C32_8 H32B_8 109.5 . . ?
C31_8 C32_8 H32C_8 109.5 . . ?
H32A_8 C32_8 H32B_8 109.5 . . ?
H32A_8 C32_8 H32C_8 109.5 . . ?
H32B_8 C32_8 H32C_8 109.5 . . ?
C31_8 C33_8 H33A_8 109.5 . . ?
C31_8 C33_8 H33B_8 109.5 . . ?
C31_8 C33_8 H33C_8 109.5 . . ?
H33A_8 C33_8 H33B_8 109.5 . . ?
H33A_8 C33_8 H33C_8 109.5 . . ?
H33B_8 C33_8 H33C_8 109.5 . . ?
C42_8 C41_8 C46_8 121.4(3) . . ?
O47_8 C41_8 C42_8 118.4(2) . . ?
O47_8 C41_8 C46_8 120.2(2) . . ?
C41_8 C42_8 C29_8 118.5(2) . . ?
C43_8 C42_8 C29_8 123.4(2) . . ?
C43_8 C42_8 C41_8 118.0(3) . . ?
C42_8 C43_8 H43_8 118.3 . . ?
C42_8 C43_8 C44_8 123.4(3) . . ?
C44_8 C43_8 H43_8 118.3 . . ?
C43_8 C44_8 C45_8 117.7(3) . . ?
C43_8 C44_8 C49_8 121.8(2) . . ?
C45_8 C44_8 C49_8 120.6(2) . . ?
C44_8 C45_8 C46_8 121.4(3) . . ?
O48_8 C45_8 C44_8 123.3(3) . . ?
O48_8 C45_8 C46_8 115.2(2) . . ?
C41_8 C46_8 C45_8 118.1(2) . . ?
C41_8 C46_8 C21_9 122.7(3) . . ?
C45_8 C46_8 C21_9 119.3(3) . . ?
C41_8 O47_8 H47_8 109.5 . . ?
C45_8 O48_8 H48_8 109.5 . . ?
C44_8 C49_8 H49_8 106.1 . . ?
C44_8 C49_8 C50_8 112.9(2) . . ?
C50_8 C49_8 H49_8 106.1 . . ?
C62_8 C49_8 C44_8 111.4(2) . . ?
C62_8 C49_8 H49_8 106.1 . . ?
C62_8 C49_8 C50_8 113.5(2) . . ?
C49_8 C50_8 H50A_8 108.5 . . ?
C49_8 C50_8 H50B_8 108.5 . . ?
C49_8 C50_8 C51_8 115.2(2) . . ?
H50A_8 C50_8 H50B_8 107.5 . . ?
C51_8 C50_8 H50A_8 108.5 . . ?
C51_8 C50_8 H50B_8 108.5 . . ?
C50_8 C51_8 H51_8 108.0 . . ?
C52_8 C51_8 C50_8 110.2(3) . . ?
C52_8 C51_8 H51_8 108.0 . . ?
C52_8 C51_8 C53_8 110.4(3) . . ?
C53_8 C51_8 C50_8 112.0(3) . . ?
C53_8 C51_8 H51_8 108.0 . . ?
C51_8 C52_8 H52A_8 109.5 . . ?
C51_8 C52_8 H52B_8 109.5 . . ?
C51_8 C52_8 H52C_8 109.5 . . ?
H52A_8 C52_8 H52B_8 109.5 . . ?
H52A_8 C52_8 H52C_8 109.5 . . ?
H52B_8 C52_8 H52C_8 109.5 . . ?
C51_8 C53_8 H53A_8 109.5 . . ?
C51_8 C53_8 H53B_8 109.5 . . ?
C51_8 C53_8 H53C_8 109.5 . . ?
H53A_8 C53_8 H53B_8 109.5 . . ?
H53A_8 C53_8 H53C_8 109.5 . . ?
H53B_8 C53_8 H53C_8 109.5 . . ?
C62_8 C61_8 C66_8 121.4(3) . . ?
O67_8 C61_8 C62_8 117.5(3) . . ?
O67_8 C61_8 C66_8 121.1(3) . . ?
C61_8 C62_8 C49_8 119.9(3) . . ?
C63_8 C62_8 C49_8 122.6(2) . . ?
C63_8 C62_8 C61_8 117.5(3) . . ?
C62_8 C63_8 H63_8 118.2 . . ?
C62_8 C63_8 C64_8 123.7(3) . . ?
C64_8 C63_8 H63_8 118.2 . . ?
C63_8 C64_8 C69_8 121.5(3) . . ?
C65_8 C64_8 C63_8 117.3(3) . . ?
C65_8 C64_8 C69_8 121.2(3) . . ?
C64_8 C65_8 C66_8 121.5(3) . . ?
O68_8 C65_8 C64_8 123.2(3) . . ?
O68_8 C65_8 C66_8 115.3(3) . . ?
C61_8 C66_8 C31_9 120.9(3) . . ?
C65_8 C66_8 C61_8 118.6(3) . . ?
C65_8 C66_8 C31_9 120.5(3) . . ?
C61_8 O67_8 H67_8 109.5 . . ?
C65_8 O68_8 H68_8 109.5 . . ?
C2_8 C69_8 H69_8 106.3 . . ?
C2_8 C69_8 C70_8 113.4(2) . . ?
C64_8 C69_8 C2_8 111.2(2) . . ?
C64_8 C69_8 H69_8 106.3 . . ?
C64_8 C69_8 C70_8 112.5(2) . . ?
C70_8 C69_8 H69_8 106.3 . . ?
C69_8 C70_8 H70A_8 109.1 . . ?
C69_8 C70_8 H70B_8 109.1 . . ?
C69_8 C70_8 C71_8 112.7(3) . . ?
H70A_8 C70_8 H70B_8 107.8 . . ?
C71_8 C70_8 H70A_8 109.1 . . ?
C71_8 C70_8 H70B_8 109.1 . . ?
C70_8 C71_8 H71_8 108.7 . . ?
C72_8 C71_8 C70_8 111.5(3) . . ?
C72_8 C71_8 H71_8 108.7 . . ?
C72_8 C71_8 C73_8 109.6(3) . . ?
C73_8 C71_8 C70_8 109.5(3) . . ?
C73_8 C71_8 H71_8 108.7 . . ?
C71_8 C72_8 H72A_8 109.5 . . ?
C71_8 C72_8 H72B_8 109.5 . . ?
C71_8 C72_8 H72C_8 109.5 . . ?
H72A_8 C72_8 H72B_8 109.5 . . ?
H72A_8 C72_8 H72C_8 109.5 . . ?
H72B_8 C72_8 H72C_8 109.5 . . ?
C71_8 C73_8 H73A_8 109.5 . . ?
C71_8 C73_8 H73B_8 109.5 . . ?
C71_8 C73_8 H73C_8 109.5 . . ?
H73A_8 C73_8 H73B_8 109.5 . . ?
H73A_8 C73_8 H73C_8 109.5 . . ?
H73B_8 C73_8 H73C_8 109.5 . . ?
C6_8 C1_9 H1_9 119.7 . . ?
N2_9 C1_9 C6_8 120.7(3) . . ?
N2_9 C1_9 H1_9 119.7 . . ?
C1_9 N2_9 N3_9 116.9(3) . . ?
N2_9 N3_9 H3_9 119.9 . . ?
N2_9 N3_9 C4_9 120.2(3) . . ?
C4_9 N3_9 H3_9 119.9 . . ?
O5_9 C4_9 N3_9 123.7(3) . . ?
O5_9 C4_9 N6_9 124.4(3) . . ?
N6_9 C4_9 N3_9 111.7(3) . . ?
C4_9 N6_9 H6_9 119.0 . . ?
C4_9 N6_9 C1_10 121.9(3) . . ?
C1_10 N6_9 H6_9 119.0 . . ?
C26_8 C11_9 H11_9 120.6 . . ?
N12_9 C11_9 C26_8 118.8(3) . . ?
N12_9 C11_9 H11_9 120.6 . . ?
C11_9 N12_9 N13_9 119.0(2) . . ?
N12_9 N13_9 H13_9 121.1 . . ?
N12_9 N13_9 C14_9 117.9(2) . . ?
C14_9 N13_9 H13_9 121.1 . . ?
O15_9 C14_9 N13_9 122.3(3) . . ?
O15_9 C14_9 N16_9 125.3(3) . . ?
N16_9 C14_9 N13_9 112.4(3) . . ?
C14_9 N16_9 H16_9 118.9 . . ?
C14_9 N16_9 C1_11 122.2(3) . . ?
C1_11 N16_9 H16_9 118.9 . . ?
C46_8 C21_9 H21_9 120.9 . . ?
N22_9 C21_9 C46_8 118.2(3) . . ?
N22_9 C21_9 H21_9 120.9 . . ?
C21_9 N22_9 N23_9 118.7(3) . . ?
N22_9 N23_9 H23_9 121.3 . . ?
N22_9 N23_9 C24_9 117.4(2) . . ?
C24_9 N23_9 H23_9 121.3 . . ?
O25_9 C24_9 N23_9 123.4(3) . . ?
O25_9 C24_9 N26_9 124.3(3) . . ?
N26_9 C24_9 N23_9 112.2(3) . . ?
C24_9 N26_9 H26_9 119.7 . . ?
C24_9 N26_9 C1_12 120.6(3) . . ?
C1_12 N26_9 H26_9 119.7 . . ?
C66_8 C31_9 H31_9 120.7 . . ?
N32_9 C31_9 C66_8 118.5(3) . . ?
N32_9 C31_9 H31_9 120.7 . . ?
C31_9 N32_9 N33_9 118.3(3) . . ?
N32_9 N33_9 H33_9 121.4 . . ?
N32_9 N33_9 C34_9 117.2(3) . . ?
C34_9 N33_9 H33_9 121.4 . . ?
O35_9 C34_9 N33_9 123.2(3) . . ?
O35_9 C34_9 N36_9 124.7(3) . . ?
N36_9 C34_9 N33_9 112.0(3) . . ?
C34_9 N36_9 H36_9 118.4 . . ?
C34_9 N36_9 C1_13 123.2(3) . . ?
C1_13 N36_9 H36_9 118.4 . . ?
N6_9 C1_10 H1_10 109.3 . . ?
N6_9 C1_10 C2_10 109.9(2) . . ?
N6_9 C1_10 C6_10 109.3(3) . . ?
C2_10 C1_10 H1_10 109.3 . . ?
C6_10 C1_10 H1_10 109.3 . . ?
C6_10 C1_10 C2_10 109.6(2) . . ?
O3_10 C2_10 C1_10 120.3(3) . . ?
O3_10 C2_10 N4_10 122.9(3) . . ?
N4_10 C2_10 C1_10 116.7(3) . . ?
C2_10 N4_10 H4_10 118.8 . . ?
C2_10 N4_10 C5_10 122.5(3) . . ?
C5_10 N4_10 H4_10 118.8 . . ?
N4_10 C5_10 H5A_10 109.5 . . ?
N4_10 C5_10 H5B_10 109.5 . . ?
N4_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C1_10 C6_10 H6A_10 108.6 . . ?
C1_10 C6_10 H6B_10 108.6 . . ?
C1_10 C6_10 C7_10 114.5(3) . . ?
H6A_10 C6_10 H6B_10 107.6 . . ?
C7_10 C6_10 H6A_10 108.6 . . ?
C7_10 C6_10 H6B_10 108.6 . . ?
C8_10 C7_10 C6_10 121.3(3) . . ?
C12_10 C7_10 C6_10 119.8(3) . . ?
C12_10 C7_10 C8_10 118.9(3) . . ?
C7_10 C8_10 H8_10 119.0 . . ?
C9_10 C8_10 C7_10 121.9(3) . . ?
C9_10 C8_10 H8_10 119.0 . . ?
C8_10 C9_10 H9_10 120.2 . . ?
C10_10 C9_10 C8_10 119.7(3) . . ?
C10_10 C9_10 H9_10 120.2 . . ?
C9_10 C10_10 H10_10 120.2 . . ?
C9_10 C10_10 C11_10 119.7(4) . . ?
C11_10 C10_10 H10_10 120.2 . . ?
C10_10 C11_10 H11_10 119.5 . . ?
C10_10 C11_10 C12_10 121.0(4) . . ?
C12_10 C11_10 H11_10 119.5 . . ?
C7_10 C12_10 C11_10 118.8(4) . . ?
C7_10 C12_10 H12_10 120.6 . . ?
C11_10 C12_10 H12_10 120.6 . . ?
N16_9 C1_11 H1A_11 111.1 . . ?
N16_9 C1_11 H1B_11 108.6 . . ?
N16_9 C1_11 C2_11 109.3(2) . . ?
N16_9 C1_11 C6A_11 104.3(5) . . ?
N16_9 C1_11 C6B_11 113.3(3) . . ?
H1A_11 C1_11 H1B_11 5.0 . . ?
C2_11 C1_11 H1A_11 111.1 . . ?
C2_11 C1_11 H1B_11 108.6 . . ?
C2_11 C1_11 C6A_11 109.6(6) . . ?
C6A_11 C1_11 H1A_11 111.1 . . ?
C6A_11 C1_11 H1B_11 116.1 . . ?
C6B_11 C1_11 H1A_11 103.6 . . ?
C6B_11 C1_11 H1B_11 108.6 . . ?
C6B_11 C1_11 C2_11 108.3(4) . . ?
C6B_11 C1_11 C6A_11 9.6(6) . . ?
O3_11 C2_11 C1_11 119.7(3) . . ?
O3_11 C2_11 N4_11 124.1(3) . . ?
N4_11 C2_11 C1_11 116.1(3) . . ?
C2_11 N4_11 H4_11 119.5 . . ?
C2_11 N4_11 C5_11 121.0(3) . . ?
C5_11 N4_11 H4_11 119.5 . . ?
N4_11 C5_11 H5A_11 109.5 . . ?
N4_11 C5_11 H5B_11 109.5 . . ?
N4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C1_11 C6A_11 H6AA_11 109.0 . . ?
C1_11 C6A_11 H6AB_11 109.0 . . ?
H6AA_11 C6A_11 H6AB_11 107.8 . . ?
C7A_11 C6A_11 C1_11 113.0(10) . . ?
C7A_11 C6A_11 H6AA_11 109.0 . . ?
C7A_11 C6A_11 H6AB_11 109.0 . . ?
C8A_11 C7A_11 C6A_11 106.7(7) . . ?
C8A_11 C7A_11 C12A_11 120.0 . . ?
C12A_11 C7A_11 C6A_11 133.2(7) . . ?
C7A_11 C8A_11 H8A_11 120.0 . . ?
C9A_11 C8A_11 C7A_11 120.0 . . ?
C9A_11 C8A_11 H8A_11 120.0 . . ?
C8A_11 C9A_11 H9A_11 120.0 . . ?
C8A_11 C9A_11 C10A_11 120.0 . . ?
C10A_11 C9A_11 H9A_11 120.0 . . ?
C9A_11 C10A_11 H10A_11 120.0 . . ?
C9A_11 C10A_11 C11A_11 120.0 . . ?
C11A_11 C10A_11 H10A_11 120.0 . . ?
C10A_11 C11A_11 H11A_11 120.0 . . ?
C10A_11 C11A_11 C12A_11 120.0 . . ?
C12A_11 C11A_11 H11A_11 120.0 . . ?
C7A_11 C12A_11 H12A_11 120.0 . . ?
C11A_11 C12A_11 C7A_11 120.0 . . ?
C11A_11 C12A_11 H12A_11 120.0 . . ?
C1_11 C6B_11 H6BA_11 108.8 . . ?
C1_11 C6B_11 H6BB_11 108.8 . . ?
C1_11 C6B_11 C7B_11 114.0(5) . . ?
H6BA_11 C6B_11 H6BB_11 107.7 . . ?
C7B_11 C6B_11 H6BA_11 108.8 . . ?
C7B_11 C6B_11 H6BB_11 108.8 . . ?
C8B_11 C7B_11 C6B_11 127.0(4) . . ?
C8B_11 C7B_11 C12B_11 120.0 . . ?
C12B_11 C7B_11 C6B_11 112.9(4) . . ?
C7B_11 C8B_11 H8B_11 120.0 . . ?
C9B_11 C8B_11 C7B_11 120.0 . . ?
C9B_11 C8B_11 H8B_11 120.0 . . ?
C8B_11 C9B_11 H9B_11 120.0 . . ?
C8B_11 C9B_11 C10B_11 120.0 . . ?
C10B_11 C9B_11 H9B_11 120.0 . . ?
C9B_11 C10B_11 H10B_11 120.0 . . ?
C11B_11 C10B_11 C9B_11 120.0 . . ?
C11B_11 C10B_11 H10B_11 120.0 . . ?
C10B_11 C11B_11 H11B_11 120.0 . . ?
C12B_11 C11B_11 C10B_11 120.0 . . ?
C12B_11 C11B_11 H11B_11 120.0 . . ?
C7B_11 C12B_11 H12B_11 120.0 . . ?
C11B_11 C12B_11 C7B_11 120.0 . . ?
C11B_11 C12B_11 H12B_11 120.0 . . ?
N26_9 C1_12 H1_12 108.9 . . ?
N26_9 C1_12 C2_12 109.7(2) . . ?
N26_9 C1_12 C6_12 110.9(3) . . ?
C2_12 C1_12 H1_12 108.9 . . ?
C2_12 C1_12 C6_12 109.5(2) . . ?
C6_12 C1_12 H1_12 108.9 . . ?
O3_12 C2_12 C1_12 120.2(3) . . ?
O3_12 C2_12 N4_12 121.9(3) . . ?
N4_12 C2_12 C1_12 117.4(3) . . ?
C2_12 N4_12 H4_12 118.6 . . ?
C2_12 N4_12 C5_12 122.7(3) . . ?
C5_12 N4_12 H4_12 118.6 . . ?
N4_12 C5_12 H5A_12 109.5 . . ?
N4_12 C5_12 H5B_12 109.5 . . ?
N4_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
C1_12 C6_12 H6A_12 109.1 . . ?
C1_12 C6_12 H6B_12 109.1 . . ?
H6A_12 C6_12 H6B_12 107.8 . . ?
C7_12 C6_12 C1_12 112.6(3) . . ?
C7_12 C6_12 H6A_12 109.1 . . ?
C7_12 C6_12 H6B_12 109.1 . . ?
C8_12 C7_12 C6_12 122.0(3) . . ?
C12_12 C7_12 C6_12 120.5(3) . . ?
C12_12 C7_12 C8_12 117.4(3) . . ?
C7_12 C8_12 H8_12 119.3 . . ?
C9_12 C8_12 C7_12 121.5(3) . . ?
C9_12 C8_12 H8_12 119.3 . . ?
C8_12 C9_12 H9_12 119.9 . . ?
C8_12 C9_12 C10_12 120.2(3) . . ?
C10_12 C9_12 H9_12 119.9 . . ?
C9_12 C10_12 H10_12 120.4 . . ?
C11_12 C10_12 C9_12 119.3(3) . . ?
C11_12 C10_12 H10_12 120.4 . . ?
C10_12 C11_12 H11_12 119.8 . . ?
C12_12 C11_12 C10_12 120.5(3) . . ?
C12_12 C11_12 H11_12 119.8 . . ?
C7_12 C12_12 H12_12 119.4 . . ?
C11_12 C12_12 C7_12 121.2(3) . . ?
C11_12 C12_12 H12_12 119.4 . . ?
N36_9 C1_13 H1A_13 113.6 . . ?
N36_9 C1_13 H1B_13 107.9 . . ?
N36_9 C1_13 C2_13 109.6(3) . . ?
N36_9 C1_13 C6A_13 97.8(6) . . ?
N36_9 C1_13 C6C_13 115.3(5) . . ?
H1A_13 C1_13 H1B_13 11.6 . . ?
C2_13 C1_13 H1A_13 113.6 . . ?
C2_13 C1_13 H1B_13 107.9 . . ?
C2_13 C1_13 C6A_13 107.6(6) . . ?
C2_13 C1_13 C6C_13 108.0(4) . . ?
C6A_13 C1_13 H1A_13 113.6 . . ?
C6A_13 C1_13 H1B_13 125.1 . . ?
C6A_13 C1_13 C6C_13 20.0(7) . . ?
C6C_13 C1_13 H1A_13 96.3 . . ?
C6C_13 C1_13 H1B_13 107.9 . . ?
O3_13 C2_13 C1_13 122.2(3) . . ?
O3_13 C2_13 N4_13 122.3(3) . . ?
N4_13 C2_13 C1_13 115.5(3) . . ?
C2_13 N4_13 H4_13 118.9 . . ?
C2_13 N4_13 C5_13 122.2(4) . . ?
C5_13 N4_13 H4_13 118.9 . . ?
N4_13 C5_13 H5A_13 109.5 . . ?
N4_13 C5_13 H5B_13 109.5 . . ?
N4_13 C5_13 H5C_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
C1_13 C6A_13 H6AA_13 107.4 . . ?
C1_13 C6A_13 H6AB_13 107.4 . . ?
C1_13 C6A_13 C7A_13 119.5(10) . . ?
H6AA_13 C6A_13 H6AB_13 107.0 . . ?
C7A_13 C6A_13 H6AA_13 107.4 . . ?
C7A_13 C6A_13 H6AB_13 107.4 . . ?
C8A_13 C7A_13 C6A_13 117.4(7) . . ?
C8A_13 C7A_13 C12A_13 120.0 . . ?
C12A_13 C7A_13 C6A_13 122.5(7) . . ?
C7A_13 C8A_13 H8A_13 120.0 . . ?
C7A_13 C8A_13 C9A_13 120.0 . . ?
C9A_13 C8A_13 H8A_13 120.0 . . ?
C8A_13 C9A_13 H9A_13 120.0 . . ?
C10A_13 C9A_13 C8A_13 120.0 . . ?
C10A_13 C9A_13 H9A_13 120.0 . . ?
C9A_13 C10A_13 H10A_13 120.0 . . ?
C9A_13 C10A_13 C11A_13 120.0 . . ?
C11A_13 C10A_13 H10A_13 120.0 . . ?
C10A_13 C11A_13 H11A_13 120.0 . . ?
C12A_13 C11A_13 C10A_13 120.0 . . ?
C12A_13 C11A_13 H11A_13 120.0 . . ?
C7A_13 C12A_13 H12A_13 120.0 . . ?
C11A_13 C12A_13 C7A_13 120.0 . . ?
C11A_13 C12A_13 H12A_13 120.0 . . ?
C1_13 C6C_13 H6CA_13 109.2 . . ?
C1_13 C6C_13 H6CB_13 109.2 . . ?
H6CA_13 C6C_13 H6CB_13 107.9 . . ?
C7C_13 C6C_13 C1_13 112.0(5) . . ?
C7C_13 C6C_13 H6CA_13 109.2 . . ?
C7C_13 C6C_13 H6CB_13 109.2 . . ?
C8C_13 C7C_13 C6C_13 121.9(7) . . ?
C8C_13 C7C_13 C12C_13 120.0 . . ?
C12C_13 C7C_13 C6C_13 117.8(7) . . ?
C7C_13 C8C_13 H8C_13 120.0 . . ?
C9C_13 C8C_13 C7C_13 120.0 . . ?
C9C_13 C8C_13 H8C_13 120.0 . . ?
C8C_13 C9C_13 H9C_13 120.0 . . ?
C8C_13 C9C_13 C10C_13 120.0 . . ?
C10C_13 C9C_13 H9C_13 120.0 . . ?
C9C_13 C10C_13 H10C_13 120.0 . . ?
C11C_13 C10C_13 C9C_13 120.0 . . ?
C11C_13 C10C_13 H10C_13 120.0 . . ?
C10C_13 C11C_13 H11C_13 120.0 . . ?
C10C_13 C11C_13 C12C_13 120.0 . . ?
C12C_13 C11C_13 H11C_13 120.0 . . ?
C7C_13 C12C_13 H12C_13 120.0 . . ?
C11C_13 C12C_13 C7C_13 120.0 . . ?
C11C_13 C12C_13 H12C_13 120.0 . . ?
C2_14 C1_14 C6_14 121.5(3) . . ?
O7_14 C1_14 C2_14 123.4(3) . . ?
O7_14 C1_14 C6_14 115.0(3) . . ?
C1_14 C2_14 C69_14 120.6(3) . . ?
C3_14 C2_14 C1_14 117.4(3) . . ?
C3_14 C2_14 C69_14 122.0(3) . . ?
C2_14 C3_14 H3_14 118.4 . . ?
C2_14 C3_14 C4_14 123.2(3) . . ?
C4_14 C3_14 H3_14 118.4 . . ?
C3_14 C4_14 C9_14 122.6(3) . . ?
C5_14 C4_14 C3_14 117.9(3) . . ?
C5_14 C4_14 C9_14 119.5(3) . . ?
C4_14 C5_14 C6_14 121.9(3) . . ?
O8_14 C5_14 C4_14 117.2(3) . . ?
O8_14 C5_14 C6_14 120.8(3) . . ?
C1_14 C6_14 C1_15 118.5(3) . . ?
C5_14 C6_14 C1_14 118.0(3) . . ?
C5_14 C6_14 C1_15 123.5(3) . . ?
C1_14 O7_14 H7_14 109.5 . . ?
C5_14 O8_14 H8_14 109.5 . . ?
C4_14 C9_14 H9_14 106.3 . . ?
C4_14 C9_14 C10_14 114.7(3) . . ?
C10_14 C9_14 H9_14 106.3 . . ?
C22_14 C9_14 C4_14 110.3(2) . . ?
C22_14 C9_14 H9_14 106.3 . . ?
C22_14 C9_14 C10_14 112.5(3) . . ?
C9_14 C10_14 H10A_14 108.8 . . ?
C9_14 C10_14 H10B_14 108.8 . . ?
H10A_14 C10_14 H10B_14 107.7 . . ?
C11_14 C10_14 C9_14 113.8(3) . . ?
C11_14 C10_14 H10A_14 108.8 . . ?
C11_14 C10_14 H10B_14 108.8 . . ?
C10_14 C11_14 H11_14 107.8 . . ?
C12_14 C11_14 C10_14 110.0(3) . . ?
C12_14 C11_14 H11_14 107.8 . . ?
C13_14 C11_14 C10_14 113.2(3) . . ?
C13_14 C11_14 H11_14 107.8 . . ?
C13_14 C11_14 C12_14 110.0(3) . . ?
C11_14 C12_14 H12A_14 109.5 . . ?
C11_14 C12_14 H12B_14 109.5 . . ?
C11_14 C12_14 H12C_14 109.5 . . ?
H12A_14 C12_14 H12B_14 109.5 . . ?
H12A_14 C12_14 H12C_14 109.5 . . ?
H12B_14 C12_14 H12C_14 109.5 . . ?
C11_14 C13_14 H13A_14 109.5 . . ?
C11_14 C13_14 H13B_14 109.5 . . ?
C11_14 C13_14 H13C_14 109.5 . . ?
H13A_14 C13_14 H13B_14 109.5 . . ?
H13A_14 C13_14 H13C_14 109.5 . . ?
H13B_14 C13_14 H13C_14 109.5 . . ?
C22_14 C21_14 C26_14 121.4(3) . . ?
O27_14 C21_14 C22_14 122.8(3) . . ?
O27_14 C21_14 C26_14 115.7(3) . . ?
C21_14 C22_14 C9_14 120.7(3) . . ?
C21_14 C22_14 C23_14 116.9(3) . . ?
C23_14 C22_14 C9_14 122.4(3) . . ?
C22_14 C23_14 H23_14 117.8 . . ?
C24_14 C23_14 C22_14 124.3(3) . . ?
C24_14 C23_14 H23_14 117.8 . . ?
C23_14 C24_14 C25_14 116.5(3) . . ?
C23_14 C24_14 C29_14 123.2(3) . . ?
C25_14 C24_14 C29_14 120.3(3) . . ?
C24_14 C25_14 C26_14 122.2(3) . . ?
O28_14 C25_14 C24_14 117.8(3) . . ?
O28_14 C25_14 C26_14 120.0(3) . . ?
C21_14 C26_14 C25_14 118.6(3) . . ?
C21_14 C26_14 C11_15 117.9(3) . . ?
C25_14 C26_14 C11_15 123.4(3) . . ?
C21_14 O27_14 H27_14 109.5 . . ?
C25_14 O28_14 H28_14 109.5 . . ?
C24_14 C29_14 H29_14 106.6 . . ?
C24_14 C29_14 C30_14 113.3(3) . . ?
C24_14 C29_14 C42_14 112.1(3) . . ?
C30_14 C29_14 H29_14 106.6 . . ?
C42_14 C29_14 H29_14 106.6 . . ?
C42_14 C29_14 C30_14 111.1(3) . . ?
C29_14 C30_14 H30A_14 108.8 . . ?
C29_14 C30_14 H30B_14 108.8 . . ?
H30A_14 C30_14 H30B_14 107.7 . . ?
C31_14 C30_14 C29_14 113.8(3) . . ?
C31_14 C30_14 H30A_14 108.8 . . ?
C31_14 C30_14 H30B_14 108.8 . . ?
C30_14 C31_14 H31_14 107.9 . . ?
C32_14 C31_14 C30_14 109.0(4) . . ?
C32_14 C31_14 H31_14 107.9 . . ?
C33_14 C31_14 C30_14 111.5(4) . . ?
C33_14 C31_14 H31_14 107.9 . . ?
C33_14 C31_14 C32_14 112.3(4) . . ?
C31_14 C32_14 H32A_14 109.5 . . ?
C31_14 C32_14 H32B_14 109.5 . . ?
C31_14 C32_14 H32C_14 109.5 . . ?
H32A_14 C32_14 H32B_14 109.5 . . ?
H32A_14 C32_14 H32C_14 109.5 . . ?
H32B_14 C32_14 H32C_14 109.5 . . ?
C31_14 C33_14 H33A_14 109.5 . . ?
C31_14 C33_14 H33B_14 109.5 . . ?
C31_14 C33_14 H33C_14 109.5 . . ?
H33A_14 C33_14 H33B_14 109.5 . . ?
H33A_14 C33_14 H33C_14 109.5 . . ?
H33B_14 C33_14 H33C_14 109.5 . . ?
C46_14 C41_14 C42_14 121.6(3) . . ?
O47_14 C41_14 C42_14 122.1(3) . . ?
O47_14 C41_14 C46_14 116.3(3) . . ?
C41_14 C42_14 C29_14 121.2(3) . . ?
C43_14 C42_14 C29_14 122.9(3) . . ?
C43_14 C42_14 C41_14 115.9(3) . . ?
C42_14 C43_14 H43_14 117.5 . . ?
C44_14 C43_14 C42_14 124.9(3) . . ?
C44_14 C43_14 H43_14 117.5 . . ?
C43_14 C44_14 C45_14 117.2(3) . . ?
C43_14 C44_14 C49_14 122.7(3) . . ?
C45_14 C44_14 C49_14 120.1(3) . . ?
C44_14 C45_14 C46_14 121.4(3) . . ?
O48_14 C45_14 C44_14 117.9(3) . . ?
O48_14 C45_14 C46_14 120.7(3) . . ?
C41_14 C46_14 C21_15 118.2(3) . . ?
C45_14 C46_14 C41_14 118.8(3) . . ?
C45_14 C46_14 C21_15 123.0(3) . . ?
C41_14 O47_14 H47_14 109.5 . . ?
C45_14 O48_14 H48_14 109.5 . . ?
C44_14 C49_14 H49_14 106.7 . . ?
C44_14 C49_14 C62_14 109.0(2) . . ?
C50_14 C49_14 C44_14 113.0(3) . . ?
C50_14 C49_14 H49_14 106.7 . . ?
C50_14 C49_14 C62_14 114.3(3) . . ?
C62_14 C49_14 H49_14 106.7 . . ?
C49_14 C50_14 H50A_14 108.6 . . ?
C49_14 C50_14 H50B_14 108.6 . . ?
C49_14 C50_14 C51_14 114.9(3) . . ?
H50A_14 C50_14 H50B_14 107.5 . . ?
C51_14 C50_14 H50A_14 108.6 . . ?
C51_14 C50_14 H50B_14 108.6 . . ?
C50_14 C51_14 H51_14 108.0 . . ?
C52_14 C51_14 C50_14 112.4(3) . . ?
C52_14 C51_14 H51_14 108.0 . . ?
C52_14 C51_14 C53_14 111.2(3) . . ?
C53_14 C51_14 C50_14 109.0(3) . . ?
C53_14 C51_14 H51_14 108.0 . . ?
C51_14 C52_14 H52A_14 109.5 . . ?
C51_14 C52_14 H52B_14 109.5 . . ?
C51_14 C52_14 H52C_14 109.5 . . ?
H52A_14 C52_14 H52B_14 109.5 . . ?
H52A_14 C52_14 H52C_14 109.5 . . ?
H52B_14 C52_14 H52C_14 109.5 . . ?
C51_14 C53_14 H53A_14 109.5 . . ?
C51_14 C53_14 H53B_14 109.5 . . ?
C51_14 C53_14 H53C_14 109.5 . . ?
H53A_14 C53_14 H53B_14 109.5 . . ?
H53A_14 C53_14 H53C_14 109.5 . . ?
H53B_14 C53_14 H53C_14 109.5 . . ?
C62_14 C61_14 C66_14 120.8(3) . . ?
O67_14 C61_14 C62_14 123.0(3) . . ?
O67_14 C61_14 C66_14 116.1(3) . . ?
C61_14 C62_14 C49_14 120.8(3) . . ?
C61_14 C62_14 C63_14 117.3(3) . . ?
C63_14 C62_14 C49_14 121.8(3) . . ?
C62_14 C63_14 H63_14 117.7 . . ?
C64_14 C63_14 C62_14 124.6(3) . . ?
C64_14 C63_14 H63_14 117.7 . . ?
C63_14 C64_14 C65_14 116.3(3) . . ?
C63_14 C64_14 C69_14 123.9(3) . . ?
C65_14 C64_14 C69_14 119.8(3) . . ?
C66_14 C65_14 C64_14 122.2(3) . . ?
O68_14 C65_14 C64_14 118.3(3) . . ?
O68_14 C65_14 C66_14 119.6(3) . . ?
C61_14 C66_14 C31_15 118.0(3) . . ?
C65_14 C66_14 C61_14 118.6(3) . . ?
C65_14 C66_14 C31_15 123.4(3) . . ?
C61_14 O67_14 H67_14 109.5 . . ?
C65_14 O68_14 H68_14 109.5 . . ?
C2_14 C69_14 H69_14 106.7 . . ?
C2_14 C69_14 C70_14 111.8(2) . . ?
C64_14 C69_14 C2_14 112.2(2) . . ?
C64_14 C69_14 H69_14 106.7 . . ?
C64_14 C69_14 C70_14 112.3(3) . . ?
C70_14 C69_14 H69_14 106.7 . . ?
C69_14 C70_14 H70A_14 108.5 . . ?
C69_14 C70_14 H70B_14 108.5 . . ?
H70A_14 C70_14 H70B_14 107.5 . . ?
C71_14 C70_14 C69_14 115.2(3) . . ?
C71_14 C70_14 H70A_14 108.5 . . ?
C71_14 C70_14 H70B_14 108.5 . . ?
C70_14 C71_14 H71_14 108.7 . . ?
C70_14 C71_14 C72_14 111.7(3) . . ?
C70_14 C71_14 C73_14 109.1(3) . . ?
C72_14 C71_14 H71_14 108.7 . . ?
C73_14 C71_14 H71_14 108.7 . . ?
C73_14 C71_14 C72_14 109.9(3) . . ?
C71_14 C72_14 H72A_14 109.5 . . ?
C71_14 C72_14 H72B_14 109.5 . . ?
C71_14 C72_14 H72C_14 109.5 . . ?
H72A_14 C72_14 H72B_14 109.5 . . ?
H72A_14 C72_14 H72C_14 109.5 . . ?
H72B_14 C72_14 H72C_14 109.5 . . ?
C71_14 C73_14 H73A_14 109.5 . . ?
C71_14 C73_14 H73B_14 109.5 . . ?
C71_14 C73_14 H73C_14 109.5 . . ?
H73A_14 C73_14 H73B_14 109.5 . . ?
H73A_14 C73_14 H73C_14 109.5 . . ?
H73B_14 C73_14 H73C_14 109.5 . . ?
C6_14 C1_15 H1_15 119.5 . . ?
N2_15 C1_15 C6_14 121.0(3) . . ?
N2_15 C1_15 H1_15 119.5 . . ?
C1_15 N2_15 N3_15 115.4(2) . . ?
N2_15 N3_15 H3_15 119.5 . . ?
C4_15 N3_15 N2_15 121.0(2) . . ?
C4_15 N3_15 H3_15 119.5 . . ?
O5_15 C4_15 N3_15 119.4(3) . . ?
O5_15 C4_15 N6_15 122.6(3) . . ?
N6_15 C4_15 N3_15 118.0(2) . . ?
C4_15 N6_15 H6_15 119.3 . . ?
C4_15 N6_15 C1_16 121.3(2) . . ?
C1_16 N6_15 H6_15 119.3 . . ?
C26_14 C11_15 H11_15 118.8 . . ?
N12_15 C11_15 C26_14 122.3(3) . . ?
N12_15 C11_15 H11_15 118.8 . . ?
C11_15 N12_15 N13_15 116.7(3) . . ?
N12_15 N13_15 H13_15 119.7 . . ?
C14_15 N13_15 N12_15 120.6(3) . . ?
C14_15 N13_15 H13_15 119.7 . . ?
O15_15 C14_15 N13_15 120.2(3) . . ?
O15_15 C14_15 N16_15 122.3(3) . . ?
N16_15 C14_15 N13_15 117.4(3) . . ?
C14_15 N16_15 H16_15 119.0 . . ?
C14_15 N16_15 C1_17 121.9(3) . . ?
C1_17 N16_15 H16_15 119.0 . . ?
C46_14 C21_15 H21_15 119.3 . . ?
N22_15 C21_15 C46_14 121.4(3) . . ?
N22_15 C21_15 H21_15 119.3 . . ?
C21_15 N22_15 N23_15 114.5(3) . . ?
N22_15 N23_15 H23_15 119.5 . . ?
C24_15 N23_15 N22_15 120.9(3) . . ?
C24_15 N23_15 H23_15 119.5 . . ?
O25_15 C24_15 N23_15 119.1(3) . . ?
O25_15 C24_15 N26_15 124.4(3) . . ?
N26_15 C24_15 N23_15 116.5(3) . . ?
C24_15 N26_15 H26_15 118.7 . . ?
C24_15 N26_15 C1_18 122.6(3) . . ?
C1_18 N26_15 H26_15 118.7 . . ?
C66_14 C31_15 H31_15 119.3 . . ?
N32_15 C31_15 C66_14 121.3(3) . . ?
N32_15 C31_15 H31_15 119.3 . . ?
C31_15 N32_15 N33_15 114.8(2) . . ?
N32_15 N33_15 H33_15 119.9 . . ?
C34_15 N33_15 N32_15 120.2(2) . . ?
C34_15 N33_15 H33_15 119.9 . . ?
O35_15 C34_15 N33_15 119.7(3) . . ?
O35_15 C34_15 N36_15 122.7(3) . . ?
N36_15 C34_15 N33_15 117.6(3) . . ?
C34_15 N36_15 H36_15 119.0 . . ?
C34_15 N36_15 C1_19 121.9(3) . . ?
C1_19 N36_15 H36_15 119.0 . . ?
N6_15 C1_16 H1_16 108.4 . . ?
N6_15 C1_16 C2_16 112.6(2) . . ?
N6_15 C1_16 C6_16 110.2(3) . . ?
C2_16 C1_16 H1_16 108.4 . . ?
C2_16 C1_16 C6_16 108.7(2) . . ?
C6_16 C1_16 H1_16 108.4 . . ?
O3_16 C2_16 C1_16 122.8(3) . . ?
O3_16 C2_16 N4_16 122.9(3) . . ?
N4_16 C2_16 C1_16 114.3(3) . . ?
C2_16 N4_16 H4_16 118.8 . . ?
C2_16 N4_16 C5_16 122.4(3) . . ?
C5_16 N4_16 H4_16 118.8 . . ?
N4_16 C5_16 H5A_16 109.5 . . ?
N4_16 C5_16 H5B_16 109.5 . . ?
N4_16 C5_16 H5C_16 109.5 . . ?
H5A_16 C5_16 H5B_16 109.5 . . ?
H5A_16 C5_16 H5C_16 109.5 . . ?
H5B_16 C5_16 H5C_16 109.5 . . ?
C1_16 C6_16 H6A_16 108.8 . . ?
C1_16 C6_16 H6B_16 108.8 . . ?
H6A_16 C6_16 H6B_16 107.7 . . ?
C7_16 C6_16 C1_16 113.8(3) . . ?
C7_16 C6_16 H6A_16 108.8 . . ?
C7_16 C6_16 H6B_16 108.8 . . ?
C8_16 C7_16 C6_16 121.5(3) . . ?
C8_16 C7_16 C12_16 117.8(3) . . ?
C12_16 C7_16 C6_16 120.6(3) . . ?
C7_16 C8_16 H8_16 120.0 . . ?
C7_16 C8_16 C9_16 120.0(4) . . ?
C9_16 C8_16 H8_16 120.0 . . ?
C8_16 C9_16 H9_16 119.4 . . ?
C10_16 C9_16 C8_16 121.1(4) . . ?
C10_16 C9_16 H9_16 119.4 . . ?
C9_16 C10_16 H10_16 120.3 . . ?
C9_16 C10_16 C11_16 119.3(4) . . ?
C11_16 C10_16 H10_16 120.3 . . ?
C10_16 C11_16 H11_16 120.3 . . ?
C10_16 C11_16 C12_16 119.4(4) . . ?
C12_16 C11_16 H11_16 120.3 . . ?
C7_16 C12_16 H12_16 118.9 . . ?
C11_16 C12_16 C7_16 122.2(4) . . ?
C11_16 C12_16 H12_16 118.9 . . ?
N16_15 C1_17 H1A_17 109.6 . . ?
N16_15 C1_17 H1B_17 107.4 . . ?
N16_15 C1_17 C2_17 110.7(3) . . ?
N16_15 C1_17 C6A_17 112.2(4) . . ?
N16_15 C1_17 C6B_17 103.9(5) . . ?
H1A_17 C1_17 H1B_17 4.6 . . ?
C2_17 C1_17 H1A_17 109.6 . . ?
C2_17 C1_17 H1B_17 107.4 . . ?
C2_17 C1_17 C6B_17 119.5(4) . . ?
C6A_17 C1_17 H1A_17 109.6 . . ?
C6A_17 C1_17 H1B_17 114.2 . . ?
C6A_17 C1_17 C2_17 105.0(3) . . ?
C6A_17 C1_17 C6B_17 14.6(4) . . ?
C6B_17 C1_17 H1A_17 102.9 . . ?
C6B_17 C1_17 H1B_17 107.4 . . ?
O3_17 C2_17 C1_17 121.4(3) . . ?
O3_17 C2_17 N4_17 123.9(4) . . ?
N4_17 C2_17 C1_17 114.7(3) . . ?
C2_17 N4_17 H4_17 118.9 . . ?
C2_17 N4_17 C5_17 122.2(4) . . ?
C5_17 N4_17 H4_17 118.9 . . ?
N4_17 C5_17 H5A_17 109.5 . . ?
N4_17 C5_17 H5B_17 109.5 . . ?
N4_17 C5_17 H5C_17 109.5 . . ?
H5A_17 C5_17 H5B_17 109.5 . . ?
H5A_17 C5_17 H5C_17 109.5 . . ?
H5B_17 C5_17 H5C_17 109.5 . . ?
C1_17 C6A_17 H6AA_17 110.7 . . ?
C1_17 C6A_17 H6AB_17 110.7 . . ?
C1_17 C6A_17 C7A_17 105.2(4) . . ?
H6AA_17 C6A_17 H6AB_17 108.8 . . ?
C7A_17 C6A_17 H6AA_17 110.7 . . ?
C7A_17 C6A_17 H6AB_17 110.7 . . ?
C8A_17 C7A_17 C6A_17 118.8(3) . . ?
C8A_17 C7A_17 C12A_17 120.0 . . ?
C12A_17 C7A_17 C6A_17 121.2(3) . . ?
C7A_17 C8A_17 H8A_17 120.0 . . ?
C9A_17 C8A_17 C7A_17 120.0 . . ?
C9A_17 C8A_17 H8A_17 120.0 . . ?
C8A_17 C9A_17 H9A_17 120.0 . . ?
C10A_17 C9A_17 C8A_17 120.0 . . ?
C10A_17 C9A_17 H9A_17 120.0 . . ?
C9A_17 C10A_17 H10A_17 120.0 . . ?
C9A_17 C10A_17 C11A_17 120.0 . . ?
C11A_17 C10A_17 H10A_17 120.0 . . ?
C10A_17 C11A_17 H11A_17 120.0 . . ?
C12A_17 C11A_17 C10A_17 120.0 . . ?
C12A_17 C11A_17 H11A_17 120.0 . . ?
C7A_17 C12A_17 H12A_17 120.0 . . ?
C11A_17 C12A_17 C7A_17 120.0 . . ?
C11A_17 C12A_17 H12A_17 120.0 . . ?
C1_17 C6B_17 H6B_17 116.5 . . ?
C7B_17 C6B_17 C1_17 127.0(9) . . ?
C7B_17 C6B_17 H6B_17 116.5 . . ?
C6B_17 C7B_17 C8B_17 123.8(8) . . ?
C6B_17 C7B_17 C12B_17 115.8(8) . . ?
C8B_17 C7B_17 C12B_17 120.0 . . ?
C7B_17 C8B_17 H8B_17 120.0 . . ?
C7B_17 C8B_17 C9B_17 120.0 . . ?
C9B_17 C8B_17 H8B_17 120.0 . . ?
C8B_17 C9B_17 H9B_17 120.0 . . ?
C10B_17 C9B_17 C8B_17 120.0 . . ?
C10B_17 C9B_17 H9B_17 120.0 . . ?
C9B_17 C10B_17 H10B_17 120.0 . . ?
C11B_17 C10B_17 C9B_17 120.0 . . ?
C11B_17 C10B_17 H10B_17 120.0 . . ?
C10B_17 C11B_17 H11B_17 120.0 . . ?
C10B_17 C11B_17 C12B_17 120.0 . . ?
C12B_17 C11B_17 H11B_17 120.0 . . ?
C7B_17 C12B_17 H12B_17 120.0 . . ?
C11B_17 C12B_17 C7B_17 120.0 . . ?
C11B_17 C12B_17 H12B_17 120.0 . . ?
N26_15 C1_18 H1A_18 109.4 . . ?
N26_15 C1_18 H1B_18 109.9 . . ?
N26_15 C1_18 C2_18 111.2(3) . . ?
N26_15 C1_18 C6A_18 109.1(4) . . ?
H1A_18 C1_18 H1B_18 1.1 . . ?
C2_18 C1_18 H1A_18 109.4 . . ?
C2_18 C1_18 H1B_18 109.9 . . ?
C2_18 C1_18 C6A_18 108.5(4) . . ?
C6A_18 C1_18 H1A_18 109.4 . . ?
C6A_18 C1_18 H1B_18 108.3 . . ?
C6B_18 C1_18 N26_15 114.0(10) . . ?
C6B_18 C1_18 H1A_18 110.9 . . ?
C6B_18 C1_18 H1B_18 109.9 . . ?
C6B_18 C1_18 C2_18 101.8(10) . . ?
C6B_18 C1_18 C6A_18 6.9(11) . . ?
O3_18 C2_18 C1_18 121.3(4) . . ?
O3_18 C2_18 N4A_18 123.9(4) . . ?
O3_18 C2_18 N4B_18 113.7(14) . . ?
N4A_18 C2_18 C1_18 114.1(4) . . ?
N4B_18 C2_18 C1_18 120.5(11) . . ?
N4B_18 C2_18 N4A_18 31.4(13) . . ?
C2_18 N4A_18 H4A_18 118.7 . . ?
C2_18 N4A_18 C5A_18 122.6(5) . . ?
C5A_18 N4A_18 H4A_18 118.7 . . ?
N4A_18 C5A_18 H5AA_18 109.5 . . ?
N4A_18 C5A_18 H5AB_18 109.5 . . ?
N4A_18 C5A_18 H5AC_18 109.5 . . ?
H5AA_18 C5A_18 H5AB_18 109.5 . . ?
H5AA_18 C5A_18 H5AC_18 109.5 . . ?
H5AB_18 C5A_18 H5AC_18 109.5 . . ?
C2_18 N4B_18 H4B_18 118.4 . . ?
C2_18 N4B_18 C5B_18 123(2) . . ?
C5B_18 N4B_18 H4B_18 118.4 . . ?
N4B_18 C5B_18 H5BA_18 109.5 . . ?
N4B_18 C5B_18 H5BB_18 109.5 . . ?
N4B_18 C5B_18 H5BC_18 109.5 . . ?
H5BA_18 C5B_18 H5BB_18 109.5 . . ?
H5BA_18 C5B_18 H5BC_18 109.5 . . ?
H5BB_18 C5B_18 H5BC_18 109.5 . . ?
C1_18 C6A_18 H6AA_18 108.3 . . ?
C1_18 C6A_18 H6AB_18 108.3 . . ?
H6AA_18 C6A_18 H6AB_18 107.4 . . ?
C7A_18 C6A_18 C1_18 116.0(6) . . ?
C7A_18 C6A_18 H6AA_18 108.3 . . ?
C7A_18 C6A_18 H6AB_18 108.3 . . ?
C8A_18 C7A_18 C6A_18 118.3(6) . . ?
C8A_18 C7A_18 C12A_18 119.5(5) . . ?
C12A_18 C7A_18 C6A_18 122.1(6) . . ?
C7A_18 C8A_18 H8A_18 119.1 . . ?
C7A_18 C8A_18 C9A_18 121.8(5) . . ?
C9A_18 C8A_18 H8A_18 119.1 . . ?
C8A_18 C9A_18 H9A_18 120.7 . . ?
C8A_18 C9A_18 C10A_18 118.6(5) . . ?
C10A_18 C9A_18 H9A_18 120.7 . . ?
C9A_18 C10A_18 H10A_18 120.2 . . ?
C11A_18 C10A_18 C9A_18 119.6(5) . . ?
C11A_18 C10A_18 H10A_18 120.2 . . ?
C10A_18 C11A_18 H11A_18 119.9 . . ?
C10A_18 C11A_18 C12A_18 120.3(6) . . ?
C12A_18 C11A_18 H11A_18 119.9 . . ?
C7A_18 C12A_18 C11A_18 120.0(5) . . ?
C7A_18 C12A_18 H12A_18 120.0 . . ?
C11A_18 C12A_18 H12A_18 120.0 . . ?
C1_18 C6B_18 H6B_18 130.7 . . ?
C1_18 C6B_18 C7B_18 98.7(15) . . ?
C7B_18 C6B_18 H6B_18 130.7 . . ?
C8B_18 C7B_18 C6B_18 125.0(9) . . ?
C8B_18 C7B_18 C12B_18 120.0 . . ?
C12B_18 C7B_18 C6B_18 115.0(9) . . ?
C7B_18 C8B_18 H8B_18 120.0 . . ?
C7B_18 C8B_18 C9B_18 120.0 . . ?
C9B_18 C8B_18 H8B_18 120.0 . . ?
C8B_18 C9B_18 H9B_18 120.0 . . ?
C10B_18 C9B_18 C8B_18 120.0 . . ?
C10B_18 C9B_18 H9B_18 120.0 . . ?
C9B_18 C10B_18 H10B_18 120.0 . . ?
C9B_18 C10B_18 C11B_18 120.0 . . ?
C11B_18 C10B_18 H10B_18 120.0 . . ?
C10B_18 C11B_18 H11B_18 120.0 . . ?
C12B_18 C11B_18 C10B_18 120.0 . . ?
C12B_18 C11B_18 H11B_18 120.0 . . ?
C7B_18 C12B_18 H12B_18 120.0 . . ?
C11B_18 C12B_18 C7B_18 120.0 . . ?
C11B_18 C12B_18 H12B_18 120.0 . . ?
N36_15 C1_19 H1_19 109.1 . . ?
N36_15 C1_19 C2_19 109.9(2) . . ?
N36_15 C1_19 C6_19 110.4(3) . . ?
C2_19 C1_19 H1_19 109.1 . . ?
C6_19 C1_19 H1_19 109.1 . . ?
C6_19 C1_19 C2_19 109.1(2) . . ?
O3_19 C2_19 C1_19 120.5(3) . . ?
O3_19 C2_19 N4_19 123.5(3) . . ?
N4_19 C2_19 C1_19 116.0(3) . . ?
C2_19 N4_19 H4_19 118.3 . . ?
C2_19 N4_19 C5_19 123.4(3) . . ?
C5_19 N4_19 H4_19 118.3 . . ?
N4_19 C5_19 H5A_19 109.5 . . ?
N4_19 C5_19 H5B_19 109.5 . . ?
N4_19 C5_19 H5C_19 109.5 . . ?
H5A_19 C5_19 H5B_19 109.5 . . ?
H5A_19 C5_19 H5C_19 109.5 . . ?
H5B_19 C5_19 H5C_19 109.5 . . ?
C1_19 C6_19 H6A_19 108.6 . . ?
C1_19 C6_19 H6B_19 108.6 . . ?
H6A_19 C6_19 H6B_19 107.6 . . ?
C7_19 C6_19 C1_19 114.4(3) . . ?
C7_19 C6_19 H6A_19 108.6 . . ?
C7_19 C6_19 H6B_19 108.6 . . ?
C8_19 C7_19 C6_19 121.3(3) . . ?
C8_19 C7_19 C12_19 118.3(3) . . ?
C12_19 C7_19 C6_19 120.3(3) . . ?
C7_19 C8_19 H8_19 119.3 . . ?
C9_19 C8_19 C7_19 121.4(3) . . ?
C9_19 C8_19 H8_19 119.3 . . ?
C8_19 C9_19 H9_19 119.8 . . ?
C8_19 C9_19 C10_19 120.5(4) . . ?
C10_19 C9_19 H9_19 119.8 . . ?
C9_19 C10_19 H10_19 120.6 . . ?
C11_19 C10_19 C9_19 118.7(4) . . ?
C11_19 C10_19 H10_19 120.6 . . ?
C10_19 C11_19 H11_19 119.2 . . ?
C10_19 C11_19 C12_19 121.6(4) . . ?
C12_19 C11_19 H11_19 119.2 . . ?
C7_19 C12_19 H12_19 120.3 . . ?
C11_19 C12_19 C7_19 119.4(4) . . ?
C11_19 C12_19 H12_19 120.3 . . ?
C2_20 C1_20 C6_20 120.9(3) . . ?
O7_20 C1_20 C2_20 123.9(3) . . ?
O7_20 C1_20 C6_20 115.1(3) . . ?
C1_20 C2_20 C3_20 117.7(3) . . ?
C1_20 C2_20 C69_20 121.8(3) . . ?
C3_20 C2_20 C69_20 120.4(3) . . ?
C2_20 C3_20 H3_20 118.2 . . ?
C4_20 C3_20 C2_20 123.6(3) . . ?
C4_20 C3_20 H3_20 118.2 . . ?
C3_20 C4_20 C5_20 117.8(3) . . ?
C3_20 C4_20 C9_20 122.2(3) . . ?
C5_20 C4_20 C9_20 120.1(3) . . ?
C6_20 C5_20 C4_20 121.2(3) . . ?
O8_20 C5_20 C4_20 118.1(3) . . ?
O8_20 C5_20 C6_20 120.7(3) . . ?
C1_20 C6_20 C1_21 118.6(3) . . ?
C5_20 C6_20 C1_20 118.8(3) . . ?
C5_20 C6_20 C1_21 122.6(3) . . ?
C1_20 O7_20 H7_20 109.5 . . ?
C5_20 O8_20 H8_20 109.5 . . ?
C4_20 C9_20 H9_20 106.8 . . ?
C4_20 C9_20 C10_20 112.6(2) . . ?
C4_20 C9_20 C22_20 110.6(2) . . ?
C10_20 C9_20 H9_20 106.8 . . ?
C22_20 C9_20 H9_20 106.8 . . ?
C22_20 C9_20 C10_20 113.0(2) . . ?
C9_20 C10_20 H10A_20 108.2 . . ?
C9_20 C10_20 H10B_20 108.2 . . ?
H10A_20 C10_20 H10B_20 107.3 . . ?
C11_20 C10_20 C9_20 116.5(3) . . ?
C11_20 C10_20 H10A_20 108.2 . . ?
C11_20 C10_20 H10B_20 108.2 . . ?
C10_20 C11_20 C12_20 110.8(3) . . ?
C13A_20 C11_20 C10_20 122.4(5) . . ?
C13A_20 C11_20 C12_20 120.4(4) . . ?
C13B_20 C11_20 C10_20 124.6(5) . . ?
C13B_20 C11_20 C12_20 113.3(5) . . ?
C13B_20 C11_20 C13A_20 54.8(6) . . ?
C11_20 C12_20 H12A_20 109.5 . . ?
C11_20 C12_20 H12B_20 109.5 . . ?
C11_20 C12_20 H12C_20 109.5 . . ?
H12A_20 C12_20 H12B_20 109.5 . . ?
H12A_20 C12_20 H12C_20 109.5 . . ?
H12B_20 C12_20 H12C_20 109.5 . . ?
C11_20 C13A_20 H13A_20 109.5 . . ?
C11_20 C13A_20 H13B_20 109.5 . . ?
C11_20 C13A_20 H13C_20 109.5 . . ?
H13A_20 C13A_20 H13B_20 109.5 . . ?
H13A_20 C13A_20 H13C_20 109.5 . . ?
H13B_20 C13A_20 H13C_20 109.5 . . ?
C11_20 C13B_20 H13D_20 109.5 . . ?
C11_20 C13B_20 H13E_20 109.5 . . ?
C11_20 C13B_20 H13F_20 109.5 . . ?
H13D_20 C13B_20 H13E_20 109.5 . . ?
H13D_20 C13B_20 H13F_20 109.5 . . ?
H13E_20 C13B_20 H13F_20 109.5 . . ?
C22_20 C21_20 C26_20 121.5(3) . . ?
O27_20 C21_20 C22_20 122.8(3) . . ?
O27_20 C21_20 C26_20 115.6(2) . . ?
C21_20 C22_20 C9_20 122.5(3) . . ?
C21_20 C22_20 C23_20 117.3(3) . . ?
C23_20 C22_20 C9_20 120.3(2) . . ?
C22_20 C23_20 H23_20 118.1 . . ?
C24_20 C23_20 C22_20 123.8(3) . . ?
C24_20 C23_20 H23_20 118.1 . . ?
C23_20 C24_20 C25_20 117.1(3) . . ?
C23_20 C24_20 C29_20 121.8(2) . . ?
C25_20 C24_20 C29_20 121.1(2) . . ?
C26_20 C25_20 C24_20 121.4(3) . . ?
O28_20 C25_20 C24_20 117.6(2) . . ?
O28_20 C25_20 C26_20 121.0(2) . . ?
C21_20 C26_20 C11_21 119.3(3) . . ?
C25_20 C26_20 C21_20 118.7(3) . . ?
C25_20 C26_20 C11_21 121.9(3) . . ?
C21_20 O27_20 H27_20 109.5 . . ?
C25_20 O28_20 H28_20 109.5 . . ?
C24_20 C29_20 H29_20 106.7 . . ?
C24_20 C29_20 C30_20 112.2(2) . . ?
C24_20 C29_20 C42_20 110.9(2) . . ?
C30_20 C29_20 H29_20 106.7 . . ?
C42_20 C29_20 H29_20 106.7 . . ?
C42_20 C29_20 C30_20 113.1(2) . . ?
C29_20 C30_20 H30A_20 108.2 . . ?
C29_20 C30_20 H30B_20 108.2 . . ?
H30A_20 C30_20 H30B_20 107.4 . . ?
C31_20 C30_20 C29_20 116.1(2) . . ?
C31_20 C30_20 H30A_20 108.3 . . ?
C31_20 C30_20 H30B_20 108.3 . . ?
C30_20 C31_20 H31_20 108.1 . . ?
C30_20 C31_20 C32_20 109.8(3) . . ?
C32_20 C31_20 H31_20 108.1 . . ?
C33_20 C31_20 C30_20 112.1(3) . . ?
C33_20 C31_20 H31_20 108.1 . . ?
C33_20 C31_20 C32_20 110.6(3) . . ?
C31_20 C32_20 H32A_20 109.5 . . ?
C31_20 C32_20 H32B_20 109.5 . . ?
C31_20 C32_20 H32C_20 109.5 . . ?
H32A_20 C32_20 H32B_20 109.5 . . ?
H32A_20 C32_20 H32C_20 109.5 . . ?
H32B_20 C32_20 H32C_20 109.5 . . ?
C31_20 C33_20 H33A_20 109.5 . . ?
C31_20 C33_20 H33B_20 109.5 . . ?
C31_20 C33_20 H33C_20 109.5 . . ?
H33A_20 C33_20 H33B_20 109.5 . . ?
H33A_20 C33_20 H33C_20 109.5 . . ?
H33B_20 C33_20 H33C_20 109.5 . . ?
C46_20 C41_20 C42_20 121.2(3) . . ?
O47_20 C41_20 C42_20 122.5(3) . . ?
O47_20 C41_20 C46_20 116.3(2) . . ?
C41_20 C42_20 C29_20 122.3(2) . . ?
C43_20 C42_20 C29_20 121.0(2) . . ?
C43_20 C42_20 C41_20 116.7(3) . . ?
C42_20 C43_20 H43_20 118.1 . . ?
C44_20 C43_20 C42_20 123.7(3) . . ?
C44_20 C43_20 H43_20 118.1 . . ?
C43_20 C44_20 C49_20 121.5(2) . . ?
C45_20 C44_20 C43_20 117.6(3) . . ?
C45_20 C44_20 C49_20 120.9(3) . . ?
C44_20 C45_20 C46_20 122.1(3) . . ?
O48_20 C45_20 C44_20 118.5(2) . . ?
O48_20 C45_20 C46_20 119.4(2) . . ?
C41_20 C46_20 C21_21 118.7(3) . . ?
C45_20 C46_20 C41_20 118.5(3) . . ?
C45_20 C46_20 C21_21 122.8(3) . . ?
C41_20 O47_20 H47_20 109.5 . . ?
C45_20 O48_20 H48_20 109.5 . . ?
C44_20 C49_20 H49_20 106.6 . . ?
C44_20 C49_20 C50_20 112.6(2) . . ?
C44_20 C49_20 C62_20 110.0(2) . . ?
C50_20 C49_20 H49_20 106.6 . . ?
C62_20 C49_20 H49_20 106.6 . . ?
C62_20 C49_20 C50_20 114.0(2) . . ?
C49_20 C50_20 H50A_20 108.9 . . ?
C49_20 C50_20 H50B_20 108.9 . . ?
H50A_20 C50_20 H50B_20 107.7 . . ?
C51_20 C50_20 C49_20 113.3(2) . . ?
C51_20 C50_20 H50A_20 108.9 . . ?
C51_20 C50_20 H50B_20 108.9 . . ?
C50_20 C51_20 H51_20 107.8 . . ?
C52_20 C51_20 C50_20 110.3(3) . . ?
C52_20 C51_20 H51_20 107.8 . . ?
C53_20 C51_20 C50_20 113.1(3) . . ?
C53_20 C51_20 H51_20 107.8 . . ?
C53_20 C51_20 C52_20 109.8(3) . . ?
C51_20 C52_20 H52A_20 109.5 . . ?
C51_20 C52_20 H52B_20 109.5 . . ?
C51_20 C52_20 H52C_20 109.5 . . ?
H52A_20 C52_20 H52B_20 109.5 . . ?
H52A_20 C52_20 H52C_20 109.5 . . ?
H52B_20 C52_20 H52C_20 109.5 . . ?
C51_20 C53_20 H53A_20 109.5 . . ?
C51_20 C53_20 H53B_20 109.5 . . ?
C51_20 C53_20 H53C_20 109.5 . . ?
H53A_20 C53_20 H53B_20 109.5 . . ?
H53A_20 C53_20 H53C_20 109.5 . . ?
H53B_20 C53_20 H53C_20 109.5 . . ?
C66_20 C61_20 C62_20 122.1(3) . . ?
O67_20 C61_20 C62_20 122.5(3) . . ?
O67_20 C61_20 C66_20 115.3(2) . . ?
C61_20 C62_20 C49_20 120.6(3) . . ?
C63_20 C62_20 C49_20 122.6(3) . . ?
C63_20 C62_20 C61_20 116.8(3) . . ?
C62_20 C63_20 H63_20 117.9 . . ?
C64_20 C63_20 C62_20 124.2(3) . . ?
C64_20 C63_20 H63_20 117.9 . . ?
C63_20 C64_20 C65_20 116.8(3) . . ?
C63_20 C64_20 C69_20 122.7(2) . . ?
C65_20 C64_20 C69_20 120.5(2) . . ?
C64_20 C65_20 C66_20 121.7(3) . . ?
O68_20 C65_20 C64_20 117.6(2) . . ?
O68_20 C65_20 C66_20 120.7(2) . . ?
C61_20 C66_20 C65_20 118.2(3) . . ?
C61_20 C66_20 C31_21 120.1(3) . . ?
C65_20 C66_20 C31_21 121.8(3) . . ?
C61_20 O67_20 H67_20 109.5 . . ?
C65_20 O68_20 H68_20 109.5 . . ?
C2_20 C69_20 H69_20 106.9 . . ?
C64_20 C69_20 C2_20 109.7(2) . . ?
C64_20 C69_20 H69_20 106.9 . . ?
C70_20 C69_20 C2_20 111.8(2) . . ?
C70_20 C69_20 C64_20 114.3(2) . . ?
C70_20 C69_20 H69_20 106.9 . . ?
C69_20 C70_20 H70A_20 108.3 . . ?
C69_20 C70_20 H70B_20 108.3 . . ?
C69_20 C70_20 C71_20 115.8(2) . . ?
H70A_20 C70_20 H70B_20 107.4 . . ?
C71_20 C70_20 H70A_20 108.3 . . ?
C71_20 C70_20 H70B_20 108.3 . . ?
C70_20 C71_20 H71_20 107.3 . . ?
C72_20 C71_20 C70_20 109.3(3) . . ?
C72_20 C71_20 H71_20 107.3 . . ?
C73_20 C71_20 C70_20 115.4(3) . . ?
C73_20 C71_20 H71_20 107.3 . . ?
C73_20 C71_20 C72_20 109.9(3) . . ?
C71_20 C72_20 H72A_20 109.5 . . ?
C71_20 C72_20 H72B_20 109.5 . . ?
C71_20 C72_20 H72C_20 109.5 . . ?
H72A_20 C72_20 H72B_20 109.5 . . ?
H72A_20 C72_20 H72C_20 109.5 . . ?
H72B_20 C72_20 H72C_20 109.5 . . ?
C71_20 C73_20 H73A_20 109.5 . . ?
C71_20 C73_20 H73B_20 109.5 . . ?
C71_20 C73_20 H73C_20 109.5 . . ?
H73A_20 C73_20 H73B_20 109.5 . . ?
H73A_20 C73_20 H73C_20 109.5 . . ?
H73B_20 C73_20 H73C_20 109.5 . . ?
C6_20 C1_21 H1_21 120.6 . . ?
N2_21 C1_21 C6_20 118.8(3) . . ?
N2_21 C1_21 H1_21 120.6 . . ?
C1_21 N2_21 N3_21 117.4(3) . . ?
N2_21 N3_21 H3_21 120.4 . . ?
C4_21 N3_21 N2_21 119.3(3) . . ?
C4_21 N3_21 H3_21 120.4 . . ?
O5_21 C4_21 N3_21 122.8(3) . . ?
O5_21 C4_21 N6_21 124.2(3) . . ?
N6_21 C4_21 N3_21 113.0(3) . . ?
C4_21 N6_21 H6_21 118.1 . . ?
C4_21 N6_21 C1A_22 122.7(6) . . ?
C4_21 N6_21 C1B_22 123.7(8) . . ?
C1A_22 N6_21 H6_21 119.1 . . ?
C1A_22 N6_21 C1B_22 2.4(10) . . ?
C1B_22 N6_21 H6_21 118.1 . . ?
C26_20 C11_21 H11_21 120.6 . . ?
N12_21 C11_21 C26_20 118.8(3) . . ?
N12_21 C11_21 H11_21 120.6 . . ?
C11_21 N12_21 N13_21 118.0(2) . . ?
N12_21 N13_21 H13_21 119.9 . . ?
N12_21 N13_21 C14_21 120.1(2) . . ?
C14_21 N13_21 H13_21 119.9 . . ?
O15_21 C14_21 N13_21 122.3(3) . . ?
O15_21 C14_21 N16_21 124.9(3) . . ?
N16_21 C14_21 N13_21 112.9(2) . . ?
C14_21 N16_21 H16_21 118.3 . . ?
C14_21 N16_21 C1_23 123.4(2) . . ?
C1_23 N16_21 H16_21 118.3 . . ?
C46_20 C21_21 H21_21 119.8 . . ?
N22_21 C21_21 C46_20 120.5(3) . . ?
N22_21 C21_21 H21_21 119.8 . . ?
C21_21 N22_21 N23_21 116.6(2) . . ?
N22_21 N23_21 H23_21 119.5 . . ?
N22_21 N23_21 C24_21 121.0(2) . . ?
C24_21 N23_21 H23_21 119.5 . . ?
O25_21 C24_21 N23_21 122.1(3) . . ?
O25_21 C24_21 N26_21 124.4(3) . . ?
N26_21 C24_21 N23_21 113.4(3) . . ?
C24_21 N26_21 H26_21 119.1 . . ?
C24_21 N26_21 C1_24 121.7(2) . . ?
C1_24 N26_21 H26_21 119.1 . . ?
C66_20 C31_21 H31_21 119.5 . . ?
N32_21 C31_21 C66_20 121.0(3) . . ?
N32_21 C31_21 H31_21 119.5 . . ?
C31_21 N32_21 N33_21 116.8(3) . . ?
N32_21 N33_21 H33_21 120.3 . . ?
N32_21 N33_21 C34_21 119.5(3) . . ?
C34_21 N33_21 H33_21 120.3 . . ?
O35_21 C34_21 N33_21 123.4(3) . . ?
O35_21 C34_21 N36_21 123.7(3) . . ?
N36_21 C34_21 N33_21 112.9(3) . . ?
C34_21 N36_21 H36_21 118.8 . . ?
C34_21 N36_21 C1_25 122.5(3) . . ?
C1_25 N36_21 H36_21 118.8 . . ?
N6_21 C1A_22 H1A_22 110.4 . . ?
N6_21 C1A_22 C2A_22 110.6(8) . . ?
N6_21 C1A_22 C6_22 111.5(8) . . ?
C2A_22 C1A_22 H1A_22 110.4 . . ?
C2A_22 C1A_22 C6_22 103.3(8) . . ?
C6_22 C1A_22 H1A_22 110.4 . . ?
O3A_22 C2A_22 C1A_22 119.2(8) . . ?
O3A_22 C2A_22 N4A_22 121.7(8) . . ?
N4A_22 C2A_22 C1A_22 119.1(8) . . ?
C2A_22 N4A_22 C5A_22 122.2(7) . . ?
N4A_22 C5A_22 H5AA_22 109.5 . . ?
N4A_22 C5A_22 H5AB_22 109.5 . . ?
N4A_22 C5A_22 H5AC_22 109.5 . . ?
H5AA_22 C5A_22 H5AB_22 109.5 . . ?
H5AA_22 C5A_22 H5AC_22 109.5 . . ?
H5AB_22 C5A_22 H5AC_22 109.5 . . ?
N6_21 C1B_22 H1B_22 106.7 . . ?
N6_21 C1B_22 C2B_22 107.5(10) . . ?
N6_21 C1B_22 C6_22 113.2(10) . . ?
C2B_22 C1B_22 H1B_22 106.7 . . ?
C6_22 C1B_22 H1B_22 106.7 . . ?
C6_22 C1B_22 C2B_22 115.7(11) . . ?
O3B_22 C2B_22 C1B_22 118.5(13) . . ?
O3B_22 C2B_22 N4B_22 126.6(13) . . ?
N4B_22 C2B_22 C1B_22 114.4(12) . . ?
C2B_22 N4B_22 H4B_22 124.2 . . ?
C2B_22 N4B_22 C5B_22 111.7(14) . . ?
C5B_22 N4B_22 H4B_22 124.2 . . ?
N4B_22 C5B_22 H5BA_22 109.5 . . ?
N4B_22 C5B_22 H5BB_22 109.5 . . ?
N4B_22 C5B_22 H5BC_22 109.5 . . ?
H5BA_22 C5B_22 H5BB_22 109.5 . . ?
H5BA_22 C5B_22 H5BC_22 109.5 . . ?
H5BB_22 C5B_22 H5BC_22 109.5 . . ?
C1A_22 C6_22 H6AA_22 108.6 . . ?
C1A_22 C6_22 H6AB_22 108.6 . . ?
C1A_22 C6_22 H6BC_22 108.1 . . ?
C1A_22 C6_22 H6BD_22 109.3 . . ?
C1B_22 C6_22 C1A_22 0.8(11) . . ?
C1B_22 C6_22 H6AA_22 107.7 . . ?
C1B_22 C6_22 H6AB_22 108.9 . . ?
C1B_22 C6_22 H6BC_22 108.4 . . ?
C1B_22 C6_22 H6BD_22 108.4 . . ?
C1B_22 C6_22 C7_22 115.3(7) . . ?
H6AA_22 C6_22 H6AB_22 107.5 . . ?
H6AA_22 C6_22 H6BC_22 108.1 . . ?
H6AA_22 C6_22 H6BD_22 0.8 . . ?
H6AB_22 C6_22 H6BC_22 0.6 . . ?
H6AB_22 C6_22 H6BD_22 106.9 . . ?
H6BC_22 C6_22 H6BD_22 107.5 . . ?
C7_22 C6_22 C1A_22 114.9(5) . . ?
C7_22 C6_22 H6AA_22 108.6 . . ?
C7_22 C6_22 H6AB_22 108.6 . . ?
C7_22 C6_22 H6BC_22 108.4 . . ?
C7_22 C6_22 H6BD_22 108.4 . . ?
C8_22 C7_22 C6_22 121.2(4) . . ?
C12_22 C7_22 C6_22 120.2(4) . . ?
C12_22 C7_22 C8_22 118.6(4) . . ?
C7_22 C8_22 H8_22 119.5 . . ?
C9_22 C8_22 C7_22 121.0(4) . . ?
C9_22 C8_22 H8_22 119.5 . . ?
C8_22 C9_22 H9_22 119.9 . . ?
C10_22 C9_22 C8_22 120.2(4) . . ?
C10_22 C9_22 H9_22 119.9 . . ?
C9_22 C10_22 H10_22 120.1 . . ?
C11_22 C10_22 C9_22 119.8(4) . . ?
C11_22 C10_22 H10_22 120.1 . . ?
C10_22 C11_22 H11_22 119.9 . . ?
C10_22 C11_22 C12_22 120.3(4) . . ?
C12_22 C11_22 H11_22 119.9 . . ?
C7_22 C12_22 C11_22 120.2(4) . . ?
C7_22 C12_22 H12_22 119.9 . . ?
C11_22 C12_22 H12_22 119.9 . . ?
N16_21 C1_23 H1_23 108.8 . . ?
N16_21 C1_23 C2_23 110.5(2) . . ?
N16_21 C1_23 C6_23 110.8(3) . . ?
C2_23 C1_23 H1_23 108.8 . . ?
C2_23 C1_23 C6_23 109.1(2) . . ?
C6_23 C1_23 H1_23 108.8 . . ?
O3_23 C2_23 C1_23 120.9(3) . . ?
O3_23 C2_23 N4_23 122.8(3) . . ?
N4_23 C2_23 C1_23 116.3(3) . . ?
C2_23 N4_23 H4_23 118.3 . . ?
C2_23 N4_23 C5_23 123.3(3) . . ?
C5_23 N4_23 H4_23 118.3 . . ?
N4_23 C5_23 H5A_23 109.5 . . ?
N4_23 C5_23 H5B_23 109.5 . . ?
N4_23 C5_23 H5C_23 109.5 . . ?
H5A_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5C_23 109.5 . . ?
H5B_23 C5_23 H5C_23 109.5 . . ?
C1_23 C6_23 H6A_23 109.3 . . ?
C1_23 C6_23 H6B_23 109.3 . . ?
H6A_23 C6_23 H6B_23 108.0 . . ?
C7_23 C6_23 C1_23 111.4(2) . . ?
C7_23 C6_23 H6A_23 109.3 . . ?
C7_23 C6_23 H6B_23 109.3 . . ?
C8_23 C7_23 C6_23 121.4(3) . . ?
C8_23 C7_23 C12_23 118.1(3) . . ?
C12_23 C7_23 C6_23 120.5(3) . . ?
C7_23 C8_23 H8_23 119.5 . . ?
C7_23 C8_23 C9_23 121.0(3) . . ?
C9_23 C8_23 H8_23 119.5 . . ?
C8_23 C9_23 H9_23 120.2 . . ?
C10_23 C9_23 C8_23 119.6(4) . . ?
C10_23 C9_23 H9_23 120.2 . . ?
C9_23 C10_23 H10_23 120.0 . . ?
C9_23 C10_23 C11_23 120.0(3) . . ?
C11_23 C10_23 H10_23 120.0 . . ?
C10_23 C11_23 H11_23 120.2 . . ?
C12_23 C11_23 C10_23 119.6(3) . . ?
C12_23 C11_23 H11_23 120.2 . . ?
C7_23 C12_23 H12_23 119.2 . . ?
C11_23 C12_23 C7_23 121.6(4) . . ?
C11_23 C12_23 H12_23 119.2 . . ?
N26_21 C1_24 H1_24 109.1 . . ?
N26_21 C1_24 C2_24 110.7(2) . . ?
N26_21 C1_24 C6_24 109.2(2) . . ?
C2_24 C1_24 H1_24 109.1 . . ?
C2_24 C1_24 C6_24 109.6(2) . . ?
C6_24 C1_24 H1_24 109.1 . . ?
O3_24 C2_24 C1_24 121.0(3) . . ?
O3_24 C2_24 N4_24 122.1(3) . . ?
N4_24 C2_24 C1_24 116.9(3) . . ?
C2_24 N4_24 H4_24 118.7 . . ?
C2_24 N4_24 C5_24 122.6(3) . . ?
C5_24 N4_24 H4_24 118.7 . . ?
N4_24 C5_24 H5A_24 109.5 . . ?
N4_24 C5_24 H5B_24 109.5 . . ?
N4_24 C5_24 H5C_24 109.5 . . ?
H5A_24 C5_24 H5B_24 109.5 . . ?
H5A_24 C5_24 H5C_24 109.5 . . ?
H5B_24 C5_24 H5C_24 109.5 . . ?
C1_24 C6_24 H6A_24 108.6 . . ?
C1_24 C6_24 H6B_24 108.6 . . ?
H6A_24 C6_24 H6B_24 107.6 . . ?
C7_24 C6_24 C1_24 114.5(2) . . ?
C7_24 C6_24 H6A_24 108.6 . . ?
C7_24 C6_24 H6B_24 108.6 . . ?
C8_24 C7_24 C6_24 120.2(3) . . ?
C12_24 C7_24 C6_24 120.6(3) . . ?
C12_24 C7_24 C8_24 119.2(3) . . ?
C7_24 C8_24 H8_24 119.6 . . ?
C9_24 C8_24 C7_24 120.8(4) . . ?
C9_24 C8_24 H8_24 119.6 . . ?
C8_24 C9_24 H9_24 120.7 . . ?
C8_24 C9_24 C10_24 118.6(4) . . ?
C10_24 C9_24 H9_24 120.7 . . ?
C9_24 C10_24 H10_24 120.0 . . ?
C11_24 C10_24 C9_24 120.0(4) . . ?
C11_24 C10_24 H10_24 120.0 . . ?
C10_24 C11_24 H11_24 119.3 . . ?
C10_24 C11_24 C12_24 121.3(4) . . ?
C12_24 C11_24 H11_24 119.3 . . ?
C7_24 C12_24 H12_24 120.0 . . ?
C11_24 C12_24 C7_24 120.0(4) . . ?
C11_24 C12_24 H12_24 120.0 . . ?
N36_21 C1_25 H1_25 109.4 . . ?
N36_21 C1_25 C2_25 110.0(2) . . ?
N36_21 C1_25 C6_25 110.0(3) . . ?
C2_25 C1_25 H1_25 109.4 . . ?
C2_25 C1_25 C6_25 108.7(3) . . ?
C6_25 C1_25 H1_25 109.4 . . ?
O3_25 C2_25 C1_25 121.1(3) . . ?
O3_25 C2_25 N4_25 121.3(3) . . ?
N4_25 C2_25 C1_25 117.5(3) . . ?
C2_25 N4_25 H4_25 118.9 . . ?
C2_25 N4_25 C5_25 122.2(3) . . ?
C5_25 N4_25 H4_25 118.9 . . ?
N4_25 C5_25 H5A_25 109.5 . . ?
N4_25 C5_25 H5B_25 109.5 . . ?
N4_25 C5_25 H5C_25 109.5 . . ?
H5A_25 C5_25 H5B_25 109.5 . . ?
H5A_25 C5_25 H5C_25 109.5 . . ?
H5B_25 C5_25 H5C_25 109.5 . . ?
C1_25 C6_25 H6A_25 109.0 . . ?
C1_25 C6_25 H6B_25 109.0 . . ?
H6A_25 C6_25 H6B_25 107.8 . . ?
C7_25 C6_25 C1_25 113.1(3) . . ?
C7_25 C6_25 H6A_25 109.0 . . ?
C7_25 C6_25 H6B_25 109.0 . . ?
C8_25 C7_25 C6_25 119.3(4) . . ?
C12_25 C7_25 C6_25 121.3(3) . . ?
C12_25 C7_25 C8_25 119.4(4) . . ?
C7_25 C8_25 H8_25 120.4 . . ?
C7_25 C8_25 C9_25 119.3(4) . . ?
C9_25 C8_25 H8_25 120.4 . . ?
C8_25 C9_25 H9_25 119.5 . . ?
C10_25 C9_25 C8_25 121.0(4) . . ?
C10_25 C9_25 H9_25 119.5 . . ?
C9_25 C10_25 H10_25 120.2 . . ?
C9_25 C10_25 C11_25 119.6(4) . . ?
C11_25 C10_25 H10_25 120.2 . . ?
C10_25 C11_25 H11_25 120.0 . . ?
C10_25 C11_25 C12_25 119.9(4) . . ?
C12_25 C11_25 H11_25 120.0 . . ?
C7_25 C12_25 C11_25 120.8(4) . . ?
C7_25 C12_25 H12_25 119.6 . . ?
C11_25 C12_25 H12_25 119.6 . . ?
C1A_26 O2A_26 H2A_26 109.5 . . ?
C11A_26 O12A_26 H12A_26 109.5 . . ?
H11D_26 C11B_26 H11E_26 109.5 . . ?
H11D_26 C11B_26 H11F_26 109.5 . . ?
H11E_26 C11B_26 H11F_26 109.5 . . ?
O12B_26 C11B_26 H11D_26 109.5 . . ?
O12B_26 C11B_26 H11E_26 109.5 . . ?
O12B_26 C11B_26 H11F_26 109.5 . . ?
C11B_26 O12B_26 H12B_26 109.5 . . ?
C21C_26 O22C_26 H22C_26 109.5 . . ?

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
C1_2 C2_2 C3_2 C4_2 2.1(4) . . . . ?
C1_2 C2_2 C69_2 C64_2 88.9(3) . . . . ?
C1_2 C2_2 C69_2 C70_2 -143.6(3) . . . . ?
C1_2 C6_2 C1_3 N2_3 -16.2(4) . . . . ?
C2_2 C1_2 C6_2 C5_2 -3.1(4) . . . . ?
C2_2 C1_2 C6_2 C1_3 175.9(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.8(4) . . . . ?
C2_2 C3_2 C4_2 C9_2 -179.3(2) . . . . ?
C2_2 C69_2 C70_2 C71_2 60.2(3) . . . . ?
C3_2 C2_2 C69_2 C64_2 -88.2(3) . . . . ?
C3_2 C2_2 C69_2 C70_2 39.3(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.1(4) . . . . ?
C3_2 C4_2 C5_2 O8_2 179.2(2) . . . . ?
C3_2 C4_2 C9_2 C10_2 -41.7(4) . . . . ?
C3_2 C4_2 C9_2 C22_2 87.1(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 3.4(4) . . . . ?
C4_2 C5_2 C6_2 C1_3 -175.6(3) . . . . ?
C4_2 C9_2 C10_2 C11A_2 -85.1(5) . . . . ?
C4_2 C9_2 C10_2 C11B_2 -170.6(4) . . . . ?
C4_2 C9_2 C22_2 C21_2 92.2(3) . . . . ?
C4_2 C9_2 C22_2 C23_2 -86.8(3) . . . . ?
C5_2 C4_2 C9_2 C10_2 140.9(3) . . . . ?
C5_2 C4_2 C9_2 C22_2 -90.3(3) . . . . ?
C5_2 C6_2 C1_3 N2_3 162.8(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.4(4) . . . . ?
C6_2 C1_2 C2_2 C69_2 -176.8(3) . . . . ?
C6_2 C1_3 N2_3 N3_3 -179.9(2) . . . . ?
O7_2 C1_2 C2_2 C3_2 -179.5(2) . . . . ?
O7_2 C1_2 C2_2 C69_2 3.2(4) . . . . ?
O7_2 C1_2 C6_2 C5_2 176.8(2) . . . . ?
O7_2 C1_2 C6_2 C1_3 -4.2(4) . . . . ?
O8_2 C5_2 C6_2 C1_2 -176.9(2) . . . . ?
O8_2 C5_2 C6_2 C1_3 4.1(4) . . . . ?
C9_2 C4_2 C5_2 C6_2 176.5(3) . . . . ?
C9_2 C4_2 C5_2 O8_2 -3.2(4) . . . . ?
C9_2 C10_2 C11A_2 C12A_2 -155.1(5) . . . . ?
C9_2 C10_2 C11A_2 C13A_2 79.9(7) . . . . ?
C9_2 C10_2 C11B_2 C12B_2 62.6(14) . . . . ?
C9_2 C10_2 C11B_2 C13B_2 179.5(5) . . . . ?
C9_2 C22_2 C23_2 C24_2 -179.7(3) . . . . ?
C10_2 C9_2 C22_2 C21_2 -137.6(3) . . . . ?
C10_2 C9_2 C22_2 C23_2 43.4(4) . . . . ?
C21_2 C22_2 C23_2 C24_2 1.2(4) . . . . ?
C21_2 C26_2 C11_3 N12_3 -14.8(4) . . . . ?
C22_2 C9_2 C10_2 C11A_2 146.6(4) . . . . ?
C22_2 C9_2 C10_2 C11B_2 61.1(4) . . . . ?
C22_2 C21_2 C26_2 C25_2 -1.5(4) . . . . ?
C22_2 C21_2 C26_2 C11_3 178.8(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 -1.6(4) . . . . ?
C22_2 C23_2 C24_2 C29_2 178.7(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.4(4) . . . . ?
C23_2 C24_2 C25_2 O28_2 -178.7(2) . . . . ?
C23_2 C24_2 C29_2 C30_2 -37.3(4) . . . . ?
C23_2 C24_2 C29_2 C42_2 89.6(3) . . . . ?
C24_2 C25_2 C26_2 C21_2 1.0(4) . . . . ?
C24_2 C25_2 C26_2 C11_3 -179.2(3) . . . . ?
C24_2 C29_2 C30_2 C31_2 -170.9(2) . . . . ?
C24_2 C29_2 C42_2 C41_2 97.3(3) . . . . ?
C24_2 C29_2 C42_2 C43_2 -84.2(3) . . . . ?
C25_2 C24_2 C29_2 C30_2 143.0(3) . . . . ?
C25_2 C24_2 C29_2 C42_2 -90.1(3) . . . . ?
C25_2 C26_2 C11_3 N12_3 165.4(3) . . . . ?
C26_2 C21_2 C22_2 C9_2 -178.7(2) . . . . ?
C26_2 C21_2 C22_2 C23_2 0.4(4) . . . . ?
C26_2 C11_3 N12_3 N13_3 179.8(3) . . . . ?
O27_2 C21_2 C22_2 C9_2 1.5(4) . . . . ?
O27_2 C21_2 C22_2 C23_2 -179.4(2) . . . . ?
O27_2 C21_2 C26_2 C25_2 178.4(2) . . . . ?
O27_2 C21_2 C26_2 C11_3 -1.4(4) . . . . ?
O28_2 C25_2 C26_2 C21_2 -179.7(2) . . . . ?
O28_2 C25_2 C26_2 C11_3 0.0(4) . . . . ?
C29_2 C24_2 C25_2 C26_2 -179.8(2) . . . . ?
C29_2 C24_2 C25_2 O28_2 1.0(4) . . . . ?
C29_2 C30_2 C31_2 C32_2 -170.3(3) . . . . ?
C29_2 C30_2 C31_2 C33_2 66.5(3) . . . . ?
C29_2 C42_2 C43_2 C44_2 -176.5(3) . . . . ?
C30_2 C29_2 C42_2 C41_2 -135.0(3) . . . . ?
C30_2 C29_2 C42_2 C43_2 43.4(4) . . . . ?
C41_2 C42_2 C43_2 C44_2 2.0(4) . . . . ?
C41_2 C46_2 C21_3 N22_3 -15.1(4) . . . . ?
C42_2 C29_2 C30_2 C31_2 62.2(3) . . . . ?
C42_2 C41_2 C46_2 C45_2 -0.8(4) . . . . ?
C42_2 C41_2 C46_2 C21_3 178.7(3) . . . . ?
C42_2 C43_2 C44_2 C45_2 -1.5(4) . . . . ?
C42_2 C43_2 C44_2 C49_2 175.9(2) . . . . ?
C43_2 C44_2 C45_2 C46_2 -0.3(4) . . . . ?
C43_2 C44_2 C45_2 O48_2 179.7(2) . . . . ?
C43_2 C44_2 C49_2 C50_2 -45.2(3) . . . . ?
C43_2 C44_2 C49_2 C62_2 82.8(3) . . . . ?
C44_2 C45_2 C46_2 C41_2 1.4(4) . . . . ?
C44_2 C45_2 C46_2 C21_3 -178.2(3) . . . . ?
C44_2 C49_2 C50_2 C51_2 -56.0(3) . . . . ?
C44_2 C49_2 C62_2 C61_2 85.8(3) . . . . ?
C44_2 C49_2 C62_2 C63_2 -91.5(3) . . . . ?
C45_2 C44_2 C49_2 C50_2 132.1(3) . . . . ?
C45_2 C44_2 C49_2 C62_2 -99.9(3) . . . . ?
C45_2 C46_2 C21_3 N22_3 164.5(3) . . . . ?
C46_2 C41_2 C42_2 C29_2 177.7(2) . . . . ?
C46_2 C41_2 C42_2 C43_2 -0.8(4) . . . . ?
C46_2 C21_3 N22_3 N23_3 178.9(2) . . . . ?
O47_2 C41_2 C42_2 C29_2 -2.5(4) . . . . ?
O47_2 C41_2 C42_2 C43_2 178.9(2) . . . . ?
O47_2 C41_2 C46_2 C45_2 179.5(2) . . . . ?
O47_2 C41_2 C46_2 C21_3 -1.0(4) . . . . ?
O48_2 C45_2 C46_2 C41_2 -178.6(2) . . . . ?
O48_2 C45_2 C46_2 C21_3 1.8(4) . . . . ?
C49_2 C44_2 C45_2 C46_2 -177.7(2) . . . . ?
C49_2 C44_2 C45_2 O48_2 2.3(4) . . . . ?
C49_2 C50_2 C51_2 C52_2 -177.5(3) . . . . ?
C49_2 C50_2 C51_2 C53_2 -52.8(4) . . . . ?
C49_2 C62_2 C63_2 C64_2 178.8(3) . . . . ?
C50_2 C49_2 C62_2 C61_2 -146.8(3) . . . . ?
C50_2 C49_2 C62_2 C63_2 35.9(4) . . . . ?
C61_2 C62_2 C63_2 C64_2 1.4(4) . . . . ?
C61_2 C66_2 C31_3 N32_3 -12.0(5) . . . . ?
C62_2 C49_2 C50_2 C51_2 177.2(2) . . . . ?
C62_2 C61_2 C66_2 C65_2 -1.2(4) . . . . ?
C62_2 C61_2 C66_2 C31_3 174.7(3) . . . . ?
C62_2 C63_2 C64_2 C65_2 0.3(4) . . . . ?
C62_2 C63_2 C64_2 C69_2 -179.1(2) . . . . ?
C63_2 C64_2 C65_2 C66_2 -2.6(4) . . . . ?
C63_2 C64_2 C65_2 O68_2 177.8(3) . . . . ?
C63_2 C64_2 C69_2 C2_2 90.6(3) . . . . ?
C63_2 C64_2 C69_2 C70_2 -37.6(4) . . . . ?
C64_2 C65_2 C66_2 C61_2 3.0(4) . . . . ?
C64_2 C65_2 C66_2 C31_3 -173.1(3) . . . . ?
C64_2 C69_2 C70_2 C71_2 -173.3(2) . . . . ?
C65_2 C64_2 C69_2 C2_2 -88.8(3) . . . . ?
C65_2 C64_2 C69_2 C70_2 143.0(3) . . . . ?
C65_2 C66_2 C31_3 N32_3 163.8(3) . . . . ?
C66_2 C61_2 C62_2 C49_2 -178.5(3) . . . . ?
C66_2 C61_2 C62_2 C63_2 -1.0(4) . . . . ?
C66_2 C31_3 N32_3 N33_3 -179.8(3) . . . . ?
O67_2 C61_2 C62_2 C49_2 0.8(4) . . . . ?
O67_2 C61_2 C62_2 C63_2 178.3(2) . . . . ?
O67_2 C61_2 C66_2 C65_2 179.6(2) . . . . ?
O67_2 C61_2 C66_2 C31_3 -4.5(4) . . . . ?
O68_2 C65_2 C66_2 C61_2 -177.3(2) . . . . ?
O68_2 C65_2 C66_2 C31_3 6.6(4) . . . . ?
C69_2 C2_2 C3_2 C4_2 179.3(2) . . . . ?
C69_2 C64_2 C65_2 C66_2 176.9(2) . . . . ?
C69_2 C64_2 C65_2 O68_2 -2.8(4) . . . . ?
C69_2 C70_2 C71_2 C72_2 -176.4(3) . . . . ?
C69_2 C70_2 C71_2 C73_2 60.0(3) . . . . ?
C11A_2 C10_2 C11B_2 C12B_2 -50.9(14) . . . . ?
C11A_2 C10_2 C11B_2 C13B_2 66.0(7) . . . . ?
C11B_2 C10_2 C11A_2 C12A_2 -42.7(6) . . . . ?
C11B_2 C10_2 C11A_2 C13A_2 -167.7(7) . . . . ?
C1_3 N2_3 N3_3 C4_3 161.4(3) . . . . ?
N2_3 N3_3 C4_3 O5_3 -175.8(2) . . . . ?
N2_3 N3_3 C4_3 N6_3 3.3(4) . . . . ?
N3_3 C4_3 N6_3 C1_4 173.4(3) . . . . ?
C4_3 N6_3 C1_4 C2_4 -78.2(4) . . . . ?
C4_3 N6_3 C1_4 C6A_4 161.6(3) . . . . ?
C4_3 N6_3 C1_4 C6B_4 160.2(8) . . . . ?
O5_3 C4_3 N6_3 C1_4 -7.6(5) . . . . ?
N6_3 C1_4 C2_4 O3_4 -28.5(6) . . . . ?
N6_3 C1_4 C2_4 N4A_4 139.2(7) . . . . ?
N6_3 C1_4 C2_4 N4C_4 172.0(4) . . . . ?
N6_3 C1_4 C6A_4 C7A_4 -63.4(5) . . . . ?
N6_3 C1_4 C6B_4 C7B_4 -69.6(12) . . . . ?
C11_3 N12_3 N13_3 C14_3 166.0(3) . . . . ?
N12_3 N13_3 C14_3 O15_3 179.9(3) . . . . ?
N12_3 N13_3 C14_3 N16_3 0.8(4) . . . . ?
N13_3 C14_3 N16_3 C1_5 178.4(3) . . . . ?
C14_3 N16_3 C1_5 C2_5 -87.4(4) . . . . ?
C14_3 N16_3 C1_5 C6_5 151.9(3) . . . . ?
O15_3 C14_3 N16_3 C1_5 -0.7(5) . . . . ?
N16_3 C1_5 C2_5 O3_5 -36.5(5) . . . . ?
N16_3 C1_5 C2_5 N4_5 147.0(3) . . . . ?
N16_3 C1_5 C6_5 C7_5 -63.0(4) . . . . ?
C21_3 N22_3 N23_3 C24_3 162.4(3) . . . . ?
N22_3 N23_3 C24_3 O25_3 -177.0(3) . . . . ?
N22_3 N23_3 C24_3 N26_3 2.3(4) . . . . ?
N23_3 C24_3 N26_3 C1_6 168.5(3) . . . . ?
C24_3 N26_3 C1_6 C2_6 -67.8(4) . . . . ?
C24_3 N26_3 C1_6 C6_6 171.9(3) . . . . ?
O25_3 C24_3 N26_3 C1_6 -12.3(5) . . . . ?
N26_3 C1_6 C2_6 O3_6 -55.5(5) . . . . ?
N26_3 C1_6 C2_6 N4_6 125.3(3) . . . . ?
N26_3 C1_6 C6_6 C7_6 -61.8(4) . . . . ?
C31_3 N32_3 N33_3 C34_3 170.3(3) . . . . ?
N32_3 N33_3 C34_3 O35_3 169.7(3) . . . . ?
N32_3 N33_3 C34_3 N36_3 -11.7(4) . . . . ?
N33_3 C34_3 N36_3 C1_7 157.1(3) . . . . ?
C34_3 N36_3 C1_7 C2_7 -76.9(3) . . . . ?
C34_3 N36_3 C1_7 C6_7 162.1(3) . . . . ?
O35_3 C34_3 N36_3 C1_7 -24.3(4) . . . . ?
N36_3 C1_7 C2_7 O3_7 -23.7(4) . . . . ?
N36_3 C1_7 C2_7 N4_7 155.4(3) . . . . ?
N36_3 C1_7 C6_7 C7_7 -60.1(3) . . . . ?
C1_4 C2_4 N4A_4 C5A_4 171.7(11) . . . . ?
C1_4 C2_4 N4C_4 C5B_4 175.7(6) . . . . ?
C1_4 C6A_4 C7A_4 C8A_4 91.1(6) . . . . ?
C1_4 C6A_4 C7A_4 C12A_4 -88.8(5) . . . . ?
C1_4 C6B_4 C7B_4 C8B_4 109.7(9) . . . . ?
C1_4 C6B_4 C7B_4 C12B_4 -69.2(12) . . . . ?
C2_4 C1_4 C6A_4 C7A_4 175.3(4) . . . . ?
C2_4 C1_4 C6B_4 C7B_4 164.4(7) . . . . ?
O3_4 C2_4 N4A_4 C5A_4 -19.6(15) . . . . ?
O3_4 C2_4 N4C_4 C5B_4 18.6(10) . . . . ?
N4A_4 C2_4 N4C_4 C5B_4 -55.8(9) . . . . ?
N4C_4 C2_4 N4A_4 C5A_4 107.5(17) . . . . ?
C6A_4 C1_4 C2_4 O3_4 89.6(5) . . . . ?
C6A_4 C1_4 C2_4 N4A_4 -102.7(8) . . . . ?
C6A_4 C1_4 C2_4 N4C_4 -69.9(5) . . . . ?
C6A_4 C1_4 C6B_4 C7B_4 -74(2) . . . . ?
C6A_4 C7A_4 C8A_4 C9A_4 177.7(4) . . . . ?
C6A_4 C7A_4 C12A_4 C11A_4 -179.5(5) . . . . ?
C7A_4 C8A_4 C9A_4 C10A_4 1.6(8) . . . . ?
C8A_4 C7A_4 C12A_4 C11A_4 0.5(8) . . . . ?
C8A_4 C9A_4 C10A_4 C11A_4 0.9(8) . . . . ?
C9A_4 C10A_4 C11A_4 C12A_4 -2.7(9) . . . . ?
C10A_4 C11A_4 C12A_4 C7A_4 2.0(9) . . . . ?
C12A_4 C7A_4 C8A_4 C9A_4 -2.3(8) . . . . ?
C6B_4 C1_4 C2_4 O3_4 104.5(8) . . . . ?
C6B_4 C1_4 C2_4 N4A_4 -87.8(10) . . . . ?
C6B_4 C1_4 C2_4 N4C_4 -55.0(8) . . . . ?
C6B_4 C1_4 C6A_4 C7A_4 112(3) . . . . ?
C6B_4 C7B_4 C8B_4 C9B_4 -178.9(10) . . . . ?
C6B_4 C7B_4 C12B_4 C11B_4 178.9(10) . . . . ?
C7B_4 C8B_4 C9B_4 C10B_4 0.0 . . . . ?
C8B_4 C7B_4 C12B_4 C11B_4 0.0 . . . . ?
C8B_4 C9B_4 C10B_4 C11B_4 0.0 . . . . ?
C9B_4 C10B_4 C11B_4 C12B_4 0.0 . . . . ?
C10B_4 C11B_4 C12B_4 C7B_4 0.0 . . . . ?
C12B_4 C7B_4 C8B_4 C9B_4 0.0 . . . . ?
C1_5 C2_5 N4_5 C5_5 171.8(4) . . . . ?
C1_5 C6_5 C7_5 C8_5 124.3(4) . . . . ?
C1_5 C6_5 C7_5 C12_5 -57.6(4) . . . . ?
C2_5 C1_5 C6_5 C7_5 175.0(3) . . . . ?
O3_5 C2_5 N4_5 C5_5 -4.7(6) . . . . ?
C6_5 C1_5 C2_5 O3_5 85.9(4) . . . . ?
C6_5 C1_5 C2_5 N4_5 -90.6(4) . . . . ?
C6_5 C7_5 C8_5 C9_5 177.9(3) . . . . ?
C6_5 C7_5 C12_5 C11_5 -179.2(3) . . . . ?
C7_5 C8_5 C9_5 C10_5 0.7(6) . . . . ?
C8_5 C7_5 C12_5 C11_5 -1.0(5) . . . . ?
C8_5 C9_5 C10_5 C11_5 0.2(6) . . . . ?
C9_5 C10_5 C11_5 C12_5 -1.4(6) . . . . ?
C10_5 C11_5 C12_5 C7_5 1.9(6) . . . . ?
C12_5 C7_5 C8_5 C9_5 -0.2(5) . . . . ?
C1_6 C2_6 N4_6 C5_6 -177.2(4) . . . . ?
C1_6 C6_6 C7_6 C8_6 111.5(4) . . . . ?
C1_6 C6_6 C7_6 C12_6 -68.5(4) . . . . ?
C2_6 C1_6 C6_6 C7_6 177.9(3) . . . . ?
O3_6 C2_6 N4_6 C5_6 3.6(7) . . . . ?
C6_6 C1_6 C2_6 O3_6 64.8(5) . . . . ?
C6_6 C1_6 C2_6 N4_6 -114.4(4) . . . . ?
C6_6 C7_6 C8_6 C9_6 176.6(4) . . . . ?
C6_6 C7_6 C12_6 C11_6 -178.6(4) . . . . ?
C7_6 C8_6 C9_6 C10_6 3.4(7) . . . . ?
C8_6 C7_6 C12_6 C11_6 1.4(6) . . . . ?
C8_6 C9_6 C10_6 C11_6 -1.5(7) . . . . ?
C9_6 C10_6 C11_6 C12_6 -0.5(6) . . . . ?
C10_6 C11_6 C12_6 C7_6 0.5(6) . . . . ?
C12_6 C7_6 C8_6 C9_6 -3.4(6) . . . . ?
C1_7 C2_7 N4_7 C5_7 -174.9(3) . . . . ?
C1_7 C6_7 C7_7 C8_7 129.2(3) . . . . ?
C1_7 C6_7 C7_7 C12_7 -51.1(4) . . . . ?
C2_7 C1_7 C6_7 C7_7 179.9(3) . . . . ?
O3_7 C2_7 N4_7 C5_7 4.2(6) . . . . ?
C6_7 C1_7 C2_7 O3_7 96.9(4) . . . . ?
C6_7 C1_7 C2_7 N4_7 -84.0(4) . . . . ?
C6_7 C7_7 C8_7 C9_7 179.2(3) . . . . ?
C6_7 C7_7 C12_7 C11_7 179.0(3) . . . . ?
C7_7 C8_7 C9_7 C10_7 1.5(5) . . . . ?
C8_7 C7_7 C12_7 C11_7 -1.4(4) . . . . ?
C8_7 C9_7 C10_7 C11_7 -0.6(5) . . . . ?
C9_7 C10_7 C11_7 C12_7 -1.3(5) . . . . ?
C10_7 C11_7 C12_7 C7_7 2.3(5) . . . . ?
C12_7 C7_7 C8_7 C9_7 -0.5(5) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.1(4) . . . . ?
C1_8 C2_8 C69_8 C64_8 93.2(3) . . . . ?
C1_8 C2_8 C69_8 C70_8 -138.7(3) . . . . ?
C1_8 C6_8 C1_9 N2_9 7.2(5) . . . . ?
C2_8 C1_8 C6_8 C5_8 -2.3(4) . . . . ?
C2_8 C1_8 C6_8 C1_9 176.7(3) . . . . ?
C2_8 C3_8 C4_8 C5_8 -1.7(4) . . . . ?
C2_8 C3_8 C4_8 C9_8 180.0(3) . . . . ?
C2_8 C69_8 C70_8 C71_8 171.0(2) . . . . ?
C3_8 C2_8 C69_8 C64_8 -84.5(3) . . . . ?
C3_8 C2_8 C69_8 C70_8 43.6(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 1.5(4) . . . . ?
C3_8 C4_8 C5_8 O8_8 180.0(3) . . . . ?
C3_8 C4_8 C9_8 C10_8 -37.8(4) . . . . ?
C3_8 C4_8 C9_8 C22_8 89.5(3) . . . . ?
C4_8 C5_8 C6_8 C1_8 0.4(4) . . . . ?
C4_8 C5_8 C6_8 C1_9 -178.7(3) . . . . ?
C4_8 C9_8 C10_8 C11_8 -177.6(2) . . . . ?
C4_8 C9_8 C22_8 C21_8 95.8(3) . . . . ?
C4_8 C9_8 C22_8 C23_8 -87.4(3) . . . . ?
C5_8 C4_8 C9_8 C10_8 144.0(3) . . . . ?
C5_8 C4_8 C9_8 C22_8 -88.8(3) . . . . ?
C5_8 C6_8 C1_9 N2_9 -173.7(3) . . . . ?
C6_8 C1_8 C2_8 C3_8 2.1(4) . . . . ?
C6_8 C1_8 C2_8 C69_8 -175.7(3) . . . . ?
C6_8 C1_9 N2_9 N3_9 -178.1(3) . . . . ?
O7_8 C1_8 C2_8 C3_8 179.8(2) . . . . ?
O7_8 C1_8 C2_8 C69_8 1.9(4) . . . . ?
O7_8 C1_8 C6_8 C5_8 -179.9(3) . . . . ?
O7_8 C1_8 C6_8 C1_9 -0.8(4) . . . . ?
O8_8 C5_8 C6_8 C1_8 -178.1(3) . . . . ?
O8_8 C5_8 C6_8 C1_9 2.8(4) . . . . ?
C9_8 C4_8 C5_8 C6_8 179.9(3) . . . . ?
C9_8 C4_8 C5_8 O8_8 -1.7(4) . . . . ?
C9_8 C10_8 C11_8 C12_8 -174.9(2) . . . . ?
C9_8 C10_8 C11_8 C13_8 61.2(3) . . . . ?
C9_8 C22_8 C23_8 C24_8 -177.0(3) . . . . ?
C10_8 C9_8 C22_8 C21_8 -134.9(3) . . . . ?
C10_8 C9_8 C22_8 C23_8 41.8(3) . . . . ?
C21_8 C22_8 C23_8 C24_8 -0.1(4) . . . . ?
C21_8 C26_8 C11_9 N12_9 5.2(4) . . . . ?
C22_8 C9_8 C10_8 C11_8 55.2(3) . . . . ?
C22_8 C21_8 C26_8 C25_8 -3.0(4) . . . . ?
C22_8 C21_8 C26_8 C11_9 176.0(3) . . . . ?
C22_8 C23_8 C24_8 C25_8 -3.5(4) . . . . ?
C22_8 C23_8 C24_8 C29_8 175.8(2) . . . . ?
C23_8 C24_8 C25_8 C26_8 3.9(4) . . . . ?
C23_8 C24_8 C25_8 O28_8 -179.1(2) . . . . ?
C23_8 C24_8 C29_8 C30_8 -42.7(4) . . . . ?
C23_8 C24_8 C29_8 C42_8 84.6(3) . . . . ?
C24_8 C25_8 C26_8 C21_8 -0.8(4) . . . . ?
C24_8 C25_8 C26_8 C11_9 -179.8(3) . . . . ?
C24_8 C29_8 C30_8 C31_8 -59.5(3) . . . . ?
C24_8 C29_8 C42_8 C41_8 92.8(3) . . . . ?
C24_8 C29_8 C42_8 C43_8 -84.4(3) . . . . ?
C25_8 C24_8 C29_8 C30_8 136.6(3) . . . . ?
C25_8 C24_8 C29_8 C42_8 -96.1(3) . . . . ?
C25_8 C26_8 C11_9 N12_9 -175.8(3) . . . . ?
C26_8 C21_8 C22_8 C9_8 -179.7(2) . . . . ?
C26_8 C21_8 C22_8 C23_8 3.4(4) . . . . ?
C26_8 C11_9 N12_9 N13_9 -177.6(2) . . . . ?
O27_8 C21_8 C22_8 C9_8 -2.0(4) . . . . ?
O27_8 C21_8 C22_8 C23_8 -178.9(2) . . . . ?
O27_8 C21_8 C26_8 C25_8 179.4(2) . . . . ?
O27_8 C21_8 C26_8 C11_9 -1.7(4) . . . . ?
O28_8 C25_8 C26_8 C21_8 -178.0(2) . . . . ?
O28_8 C25_8 C26_8 C11_9 3.0(4) . . . . ?
C29_8 C24_8 C25_8 C26_8 -175.4(2) . . . . ?
C29_8 C24_8 C25_8 O28_8 1.6(4) . . . . ?
C29_8 C30_8 C31_8 C32_8 179.1(3) . . . . ?
C29_8 C30_8 C31_8 C33_8 -57.6(3) . . . . ?
C29_8 C42_8 C43_8 C44_8 178.0(2) . . . . ?
C30_8 C29_8 C42_8 C41_8 -139.3(3) . . . . ?
C30_8 C29_8 C42_8 C43_8 43.6(4) . . . . ?
C41_8 C42_8 C43_8 C44_8 0.8(4) . . . . ?
C41_8 C46_8 C21_9 N22_9 7.5(4) . . . . ?
C42_8 C29_8 C30_8 C31_8 173.4(2) . . . . ?
C42_8 C41_8 C46_8 C45_8 1.2(4) . . . . ?
C42_8 C41_8 C46_8 C21_9 -179.8(3) . . . . ?
C42_8 C43_8 C44_8 C45_8 -0.8(4) . . . . ?
C42_8 C43_8 C44_8 C49_8 178.0(3) . . . . ?
C43_8 C44_8 C45_8 C46_8 1.0(4) . . . . ?
C43_8 C44_8 C45_8 O48_8 178.8(2) . . . . ?
C43_8 C44_8 C49_8 C50_8 -39.7(4) . . . . ?
C43_8 C44_8 C49_8 C62_8 89.4(3) . . . . ?
C44_8 C45_8 C46_8 C41_8 -1.2(4) . . . . ?
C44_8 C45_8 C46_8 C21_9 179.8(3) . . . . ?
C44_8 C49_8 C50_8 C51_8 -170.4(2) . . . . ?
C44_8 C49_8 C62_8 C61_8 90.8(3) . . . . ?
C44_8 C49_8 C62_8 C63_8 -86.4(3) . . . . ?
C45_8 C44_8 C49_8 C50_8 139.0(3) . . . . ?
C45_8 C44_8 C49_8 C62_8 -91.8(3) . . . . ?
C45_8 C46_8 C21_9 N22_9 -173.5(3) . . . . ?
C46_8 C41_8 C42_8 C29_8 -178.3(2) . . . . ?
C46_8 C41_8 C42_8 C43_8 -1.0(4) . . . . ?
C46_8 C21_9 N22_9 N23_9 -179.7(3) . . . . ?
O47_8 C41_8 C42_8 C29_8 0.6(4) . . . . ?
O47_8 C41_8 C42_8 C43_8 178.0(2) . . . . ?
O47_8 C41_8 C46_8 C45_8 -177.7(2) . . . . ?
O47_8 C41_8 C46_8 C21_9 1.3(4) . . . . ?
O48_8 C45_8 C46_8 C41_8 -179.2(2) . . . . ?
O48_8 C45_8 C46_8 C21_9 1.8(4) . . . . ?
C49_8 C44_8 C45_8 C46_8 -177.8(3) . . . . ?
C49_8 C44_8 C45_8 O48_8 0.0(4) . . . . ?
C49_8 C50_8 C51_8 C52_8 176.9(3) . . . . ?
C49_8 C50_8 C51_8 C53_8 53.5(4) . . . . ?
C49_8 C62_8 C63_8 C64_8 178.8(3) . . . . ?
C50_8 C49_8 C62_8 C61_8 -140.3(3) . . . . ?
C50_8 C49_8 C62_8 C63_8 42.4(4) . . . . ?
C61_8 C62_8 C63_8 C64_8 1.4(4) . . . . ?
C61_8 C66_8 C31_9 N32_9 8.0(5) . . . . ?
C62_8 C49_8 C50_8 C51_8 61.5(3) . . . . ?
C62_8 C61_8 C66_8 C65_8 -2.6(4) . . . . ?
C62_8 C61_8 C66_8 C31_9 176.7(3) . . . . ?
C62_8 C63_8 C64_8 C65_8 -4.0(4) . . . . ?
C62_8 C63_8 C64_8 C69_8 175.5(3) . . . . ?
C63_8 C64_8 C65_8 C66_8 3.3(4) . . . . ?
C63_8 C64_8 C65_8 O68_8 -178.1(3) . . . . ?
C63_8 C64_8 C69_8 C2_8 87.5(3) . . . . ?
C63_8 C64_8 C69_8 C70_8 -41.1(4) . . . . ?
C64_8 C65_8 C66_8 C61_8 -0.1(4) . . . . ?
C64_8 C65_8 C66_8 C31_9 -179.4(3) . . . . ?
C64_8 C69_8 C70_8 C71_8 -61.5(3) . . . . ?
C65_8 C64_8 C69_8 C2_8 -93.0(3) . . . . ?
C65_8 C64_8 C69_8 C70_8 138.4(3) . . . . ?
C65_8 C66_8 C31_9 N32_9 -172.8(3) . . . . ?
C66_8 C61_8 C62_8 C49_8 -175.5(3) . . . . ?
C66_8 C61_8 C62_8 C63_8 2.0(4) . . . . ?
C66_8 C31_9 N32_9 N33_9 -178.1(3) . . . . ?
O67_8 C61_8 C62_8 C49_8 4.3(4) . . . . ?
O67_8 C61_8 C62_8 C63_8 -178.3(2) . . . . ?
O67_8 C61_8 C66_8 C65_8 177.7(3) . . . . ?
O67_8 C61_8 C66_8 C31_9 -3.0(4) . . . . ?
O68_8 C65_8 C66_8 C61_8 -178.9(3) . . . . ?
O68_8 C65_8 C66_8 C31_9 1.9(4) . . . . ?
C69_8 C2_8 C3_8 C4_8 177.7(3) . . . . ?
C69_8 C64_8 C65_8 C66_8 -176.2(3) . . . . ?
C69_8 C64_8 C65_8 O68_8 2.4(4) . . . . ?
C69_8 C70_8 C71_8 C72_8 -74.7(4) . . . . ?
C69_8 C70_8 C71_8 C73_8 163.8(3) . . . . ?
C1_9 N2_9 N3_9 C4_9 -177.6(3) . . . . ?
N2_9 N3_9 C4_9 O5_9 2.8(5) . . . . ?
N2_9 N3_9 C4_9 N6_9 179.7(2) . . . . ?
N3_9 C4_9 N6_9 C1_10 177.3(3) . . . . ?
C4_9 N6_9 C1_10 C2_10 -88.1(3) . . . . ?
C4_9 N6_9 C1_10 C6_10 151.6(3) . . . . ?
O5_9 C4_9 N6_9 C1_10 -5.8(5) . . . . ?
N6_9 C1_10 C2_10 O3_10 -45.4(4) . . . . ?
N6_9 C1_10 C2_10 N4_10 137.4(3) . . . . ?
N6_9 C1_10 C6_10 C7_10 -174.9(3) . . . . ?
C11_9 N12_9 N13_9 C14_9 174.1(3) . . . . ?
N12_9 N13_9 C14_9 O15_9 7.3(4) . . . . ?
N12_9 N13_9 C14_9 N16_9 -173.6(2) . . . . ?
N13_9 C14_9 N16_9 C1_11 -174.3(3) . . . . ?
C14_9 N16_9 C1_11 C2_11 -122.0(3) . . . . ?
C14_9 N16_9 C1_11 C6A_11 120.9(7) . . . . ?
C14_9 N16_9 C1_11 C6B_11 117.2(4) . . . . ?
O15_9 C14_9 N16_9 C1_11 4.8(5) . . . . ?
N16_9 C1_11 C2_11 O3_11 -39.3(4) . . . . ?
N16_9 C1_11 C2_11 N4_11 143.9(3) . . . . ?
N16_9 C1_11 C6A_11 C7A_11 -59.6(10) . . . . ?
N16_9 C1_11 C6B_11 C7B_11 -43.0(5) . . . . ?
C21_9 N22_9 N23_9 C24_9 179.8(3) . . . . ?
N22_9 N23_9 C24_9 O25_9 2.3(4) . . . . ?
N22_9 N23_9 C24_9 N26_9 -179.9(3) . . . . ?
N23_9 C24_9 N26_9 C1_12 169.5(2) . . . . ?
C24_9 N26_9 C1_12 C2_12 -99.2(3) . . . . ?
C24_9 N26_9 C1_12 C6_12 139.7(3) . . . . ?
O25_9 C24_9 N26_9 C1_12 -12.8(5) . . . . ?
N26_9 C1_12 C2_12 O3_12 -49.4(4) . . . . ?
N26_9 C1_12 C2_12 N4_12 138.7(3) . . . . ?
N26_9 C1_12 C6_12 C7_12 176.3(3) . . . . ?
C31_9 N32_9 N33_9 C34_9 178.4(3) . . . . ?
N32_9 N33_9 C34_9 O35_9 4.7(5) . . . . ?
N32_9 N33_9 C34_9 N36_9 -177.2(3) . . . . ?
N33_9 C34_9 N36_9 C1_13 -177.5(3) . . . . ?
C34_9 N36_9 C1_13 C2_13 -118.6(4) . . . . ?
C34_9 N36_9 C1_13 C6A_13 129.5(7) . . . . ?
C34_9 N36_9 C1_13 C6C_13 119.3(5) . . . . ?
O35_9 C34_9 N36_9 C1_13 0.5(6) . . . . ?
N36_9 C1_13 C2_13 O3_13 -26.4(5) . . . . ?
N36_9 C1_13 C2_13 N4_13 155.6(3) . . . . ?
N36_9 C1_13 C6A_13 C7A_13 -66.6(11) . . . . ?
N36_9 C1_13 C6C_13 C7C_13 -61.9(10) . . . . ?
C1_10 C2_10 N4_10 C5_10 171.5(3) . . . . ?
C1_10 C6_10 C7_10 C8_10 -83.5(4) . . . . ?
C1_10 C6_10 C7_10 C12_10 95.0(4) . . . . ?
C2_10 C1_10 C6_10 C7_10 64.6(3) . . . . ?
O3_10 C2_10 N4_10 C5_10 -5.6(4) . . . . ?
C6_10 C1_10 C2_10 O3_10 74.8(3) . . . . ?
C6_10 C1_10 C2_10 N4_10 -102.5(3) . . . . ?
C6_10 C7_10 C8_10 C9_10 175.9(3) . . . . ?
C6_10 C7_10 C12_10 C11_10 -177.5(4) . . . . ?
C7_10 C8_10 C9_10 C10_10 1.8(5) . . . . ?
C8_10 C7_10 C12_10 C11_10 1.1(6) . . . . ?
C8_10 C9_10 C10_10 C11_10 0.4(6) . . . . ?
C9_10 C10_10 C11_10 C12_10 -1.9(8) . . . . ?
C10_10 C11_10 C12_10 C7_10 1.1(8) . . . . ?
C12_10 C7_10 C8_10 C9_10 -2.6(5) . . . . ?
C1_11 C2_11 N4_11 C5_11 176.0(3) . . . . ?
C1_11 C6A_11 C7A_11 C8A_11 136.8(7) . . . . ?
C1_11 C6A_11 C7A_11 C12A_11 -40.2(14) . . . . ?
C1_11 C6B_11 C7B_11 C8B_11 114.0(5) . . . . ?
C1_11 C6B_11 C7B_11 C12B_11 -68.5(5) . . . . ?
C2_11 C1_11 C6A_11 C7A_11 -176.5(7) . . . . ?
C2_11 C1_11 C6B_11 C7B_11 -164.3(4) . . . . ?
O3_11 C2_11 N4_11 C5_11 -0.6(5) . . . . ?
C6A_11 C1_11 C2_11 O3_11 74.5(6) . . . . ?
C6A_11 C1_11 C2_11 N4_11 -102.3(6) . . . . ?
C6A_11 C1_11 C6B_11 C7B_11 -65(5) . . . . ?
C6A_11 C7A_11 C8A_11 C9A_11 -177.4(9) . . . . ?
C6A_11 C7A_11 C12A_11 C11A_11 176.6(12) . . . . ?
C7A_11 C8A_11 C9A_11 C10A_11 0.0 . . . . ?
C8A_11 C7A_11 C12A_11 C11A_11 0.0 . . . . ?
C8A_11 C9A_11 C10A_11 C11A_11 0.0 . . . . ?
C9A_11 C10A_11 C11A_11 C12A_11 0.0 . . . . ?
C10A_11 C11A_11 C12A_11 C7A_11 0.0 . . . . ?
C12A_11 C7A_11 C8A_11 C9A_11 0.0 . . . . ?
C6B_11 C1_11 C2_11 O3_11 84.5(4) . . . . ?
C6B_11 C1_11 C2_11 N4_11 -92.3(4) . . . . ?
C6B_11 C1_11 C6A_11 C7A_11 100(5) . . . . ?
C6B_11 C7B_11 C8B_11 C9B_11 177.4(6) . . . . ?
C6B_11 C7B_11 C12B_11 C11B_11 -177.7(5) . . . . ?
C7B_11 C8B_11 C9B_11 C10B_11 0.0 . . . . ?
C8B_11 C7B_11 C12B_11 C11B_11 0.0 . . . . ?
C8B_11 C9B_11 C10B_11 C11B_11 0.0 . . . . ?
C9B_11 C10B_11 C11B_11 C12B_11 0.0 . . . . ?
C10B_11 C11B_11 C12B_11 C7B_11 0.0 . . . . ?
C12B_11 C7B_11 C8B_11 C9B_11 0.0 . . . . ?
C1_12 C2_12 N4_12 C5_12 169.7(3) . . . . ?
C1_12 C6_12 C7_12 C8_12 85.6(4) . . . . ?
C1_12 C6_12 C7_12 C12_12 -90.4(4) . . . . ?
C2_12 C1_12 C6_12 C7_12 55.1(4) . . . . ?
O3_12 C2_12 N4_12 C5_12 -2.1(5) . . . . ?
C6_12 C1_12 C2_12 O3_12 72.5(4) . . . . ?
C6_12 C1_12 C2_12 N4_12 -99.4(3) . . . . ?
C6_12 C7_12 C8_12 C9_12 -177.4(3) . . . . ?
C6_12 C7_12 C12_12 C11_12 177.6(3) . . . . ?
C7_12 C8_12 C9_12 C10_12 0.1(5) . . . . ?
C8_12 C7_12 C12_12 C11_12 1.4(5) . . . . ?
C8_12 C9_12 C10_12 C11_12 1.0(5) . . . . ?
C9_12 C10_12 C11_12 C12_12 -0.8(5) . . . . ?
C10_12 C11_12 C12_12 C7_12 -0.5(5) . . . . ?
C12_12 C7_12 C8_12 C9_12 -1.2(5) . . . . ?
C1_13 C2_13 N4_13 C5_13 174.0(4) . . . . ?
C1_13 C6A_13 C7A_13 C8A_13 85.5(12) . . . . ?
C1_13 C6A_13 C7A_13 C12A_13 -91.9(11) . . . . ?
C1_13 C6C_13 C7C_13 C8C_13 88.0(9) . . . . ?
C1_13 C6C_13 C7C_13 C12C_13 -98.2(8) . . . . ?
C2_13 C1_13 C6A_13 C7A_13 179.9(9) . . . . ?
C2_13 C1_13 C6C_13 C7C_13 175.1(7) . . . . ?
O3_13 C2_13 N4_13 C5_13 -4.0(6) . . . . ?
C6A_13 C1_13 C2_13 O3_13 78.9(7) . . . . ?
C6A_13 C1_13 C2_13 N4_13 -99.2(7) . . . . ?
C6A_13 C1_13 C6C_13 C7C_13 -93(2) . . . . ?
C6A_13 C7A_13 C8A_13 C9A_13 -177.5(10) . . . . ?
C6A_13 C7A_13 C12A_13 C11A_13 177.3(10) . . . . ?
C7A_13 C8A_13 C9A_13 C10A_13 0.0 . . . . ?
C8A_13 C7A_13 C12A_13 C11A_13 0.0 . . . . ?
C8A_13 C9A_13 C10A_13 C11A_13 0.0 . . . . ?
C9A_13 C10A_13 C11A_13 C12A_13 0.0 . . . . ?
C10A_13 C11A_13 C12A_13 C7A_13 0.0 . . . . ?
C12A_13 C7A_13 C8A_13 C9A_13 0.0 . . . . ?
C6C_13 C1_13 C2_13 O3_13 99.9(6) . . . . ?
C6C_13 C1_13 C2_13 N4_13 -78.1(6) . . . . ?
C6C_13 C1_13 C6A_13 C7A_13 86(2) . . . . ?
C6C_13 C7C_13 C8C_13 C9C_13 173.7(6) . . . . ?
C6C_13 C7C_13 C12C_13 C11C_13 -173.9(6) . . . . ?
C7C_13 C8C_13 C9C_13 C10C_13 0.0 . . . . ?
C8C_13 C7C_13 C12C_13 C11C_13 0.0 . . . . ?
C8C_13 C9C_13 C10C_13 C11C_13 0.0 . . . . ?
C9C_13 C10C_13 C11C_13 C12C_13 0.0 . . . . ?
C10C_13 C11C_13 C12C_13 C7C_13 0.0 . . . . ?
C12C_13 C7C_13 C8C_13 C9C_13 0.0 . . . . ?
C1_14 C2_14 C3_14 C4_14 2.1(4) . . . . ?
C1_14 C2_14 C69_14 C64_14 93.3(3) . . . . ?
C1_14 C2_14 C69_14 C70_14 -139.5(3) . . . . ?
C1_14 C6_14 C1_15 N2_15 -164.1(3) . . . . ?
C2_14 C1_14 C6_14 C5_14 -3.1(4) . . . . ?
C2_14 C1_14 C6_14 C1_15 174.0(3) . . . . ?
C2_14 C3_14 C4_14 C5_14 -1.3(4) . . . . ?
C2_14 C3_14 C4_14 C9_14 -178.5(3) . . . . ?
C2_14 C69_14 C70_14 C71_14 170.9(3) . . . . ?
C3_14 C2_14 C69_14 C64_14 -88.2(3) . . . . ?
C3_14 C2_14 C69_14 C70_14 39.0(4) . . . . ?
C3_14 C4_14 C5_14 C6_14 -1.8(4) . . . . ?
C3_14 C4_14 C5_14 O8_14 -179.9(3) . . . . ?
C3_14 C4_14 C9_14 C10_14 -43.5(4) . . . . ?
C3_14 C4_14 C9_14 C22_14 84.7(3) . . . . ?
C4_14 C5_14 C6_14 C1_14 4.0(4) . . . . ?
C4_14 C5_14 C6_14 C1_15 -173.0(3) . . . . ?
C4_14 C9_14 C10_14 C11_14 -61.1(4) . . . . ?
C4_14 C9_14 C22_14 C21_14 93.0(3) . . . . ?
C4_14 C9_14 C22_14 C23_14 -87.2(3) . . . . ?
C5_14 C4_14 C9_14 C10_14 139.3(3) . . . . ?
C5_14 C4_14 C9_14 C22_14 -92.4(3) . . . . ?
C5_14 C6_14 C1_15 N2_15 12.9(5) . . . . ?
C6_14 C1_14 C2_14 C3_14 0.2(4) . . . . ?
C6_14 C1_14 C2_14 C69_14 178.8(3) . . . . ?
C6_14 C1_15 N2_15 N3_15 178.4(3) . . . . ?
O7_14 C1_14 C2_14 C3_14 -179.2(3) . . . . ?
O7_14 C1_14 C2_14 C69_14 -0.5(4) . . . . ?
O7_14 C1_14 C6_14 C5_14 176.3(3) . . . . ?
O7_14 C1_14 C6_14 C1_15 -6.6(4) . . . . ?
O8_14 C5_14 C6_14 C1_14 -178.1(3) . . . . ?
O8_14 C5_14 C6_14 C1_15 5.0(4) . . . . ?
C9_14 C4_14 C5_14 C6_14 175.5(3) . . . . ?
C9_14 C4_14 C5_14 O8_14 -2.6(4) . . . . ?
C9_14 C10_14 C11_14 C12_14 -175.8(3) . . . . ?
C9_14 C10_14 C11_14 C13_14 -52.4(4) . . . . ?
C9_14 C22_14 C23_14 C24_14 179.6(3) . . . . ?
C10_14 C9_14 C22_14 C21_14 -137.6(3) . . . . ?
C10_14 C9_14 C22_14 C23_14 42.2(4) . . . . ?
C21_14 C22_14 C23_14 C24_14 -0.5(5) . . . . ?
C21_14 C26_14 C11_15 N12_15 -166.7(3) . . . . ?
C22_14 C9_14 C10_14 C11_14 171.9(3) . . . . ?
C22_14 C21_14 C26_14 C25_14 -0.9(4) . . . . ?
C22_14 C21_14 C26_14 C11_15 178.5(3) . . . . ?
C22_14 C23_14 C24_14 C25_14 0.5(5) . . . . ?
C22_14 C23_14 C24_14 C29_14 179.9(3) . . . . ?
C23_14 C24_14 C25_14 C26_14 -0.7(4) . . . . ?
C23_14 C24_14 C25_14 O28_14 178.2(3) . . . . ?
C23_14 C24_14 C29_14 C30_14 -38.3(4) . . . . ?
C23_14 C24_14 C29_14 C42_14 88.5(4) . . . . ?
C24_14 C25_14 C26_14 C21_14 0.9(5) . . . . ?
C24_14 C25_14 C26_14 C11_15 -178.5(3) . . . . ?
C24_14 C29_14 C30_14 C31_14 -175.7(3) . . . . ?
C24_14 C29_14 C42_14 C41_14 92.0(4) . . . . ?
C24_14 C29_14 C42_14 C43_14 -87.6(4) . . . . ?
C25_14 C24_14 C29_14 C30_14 141.1(3) . . . . ?
C25_14 C24_14 C29_14 C42_14 -92.1(4) . . . . ?
C25_14 C26_14 C11_15 N12_15 12.7(5) . . . . ?
C26_14 C21_14 C22_14 C9_14 -179.5(3) . . . . ?
C26_14 C21_14 C22_14 C23_14 0.7(4) . . . . ?
C26_14 C11_15 N12_15 N13_15 -179.2(3) . . . . ?
O27_14 C21_14 C22_14 C9_14 -0.6(4) . . . . ?
O27_14 C21_14 C22_14 C23_14 179.5(3) . . . . ?
O27_14 C21_14 C26_14 C25_14 -179.8(3) . . . . ?
O27_14 C21_14 C26_14 C11_15 -0.4(4) . . . . ?
O28_14 C25_14 C26_14 C21_14 -178.0(3) . . . . ?
O28_14 C25_14 C26_14 C11_15 2.6(5) . . . . ?
C29_14 C24_14 C25_14 C26_14 179.9(3) . . . . ?
C29_14 C24_14 C25_14 O28_14 -1.3(4) . . . . ?
C29_14 C30_14 C31_14 C32_14 -167.5(4) . . . . ?
C29_14 C30_14 C31_14 C33_14 67.9(5) . . . . ?
C29_14 C42_14 C43_14 C44_14 -177.7(3) . . . . ?
C30_14 C29_14 C42_14 C41_14 -140.1(3) . . . . ?
C30_14 C29_14 C42_14 C43_14 40.3(4) . . . . ?
C41_14 C42_14 C43_14 C44_14 2.7(5) . . . . ?
C41_14 C46_14 C21_15 N22_15 -163.5(3) . . . . ?
C42_14 C29_14 C30_14 C31_14 57.1(4) . . . . ?
C42_14 C41_14 C46_14 C45_14 -1.0(5) . . . . ?
C42_14 C41_14 C46_14 C21_15 178.5(3) . . . . ?
C42_14 C43_14 C44_14 C45_14 -1.9(5) . . . . ?
C42_14 C43_14 C44_14 C49_14 178.2(3) . . . . ?
C43_14 C44_14 C45_14 C46_14 -0.5(5) . . . . ?
C43_14 C44_14 C45_14 O48_14 179.4(3) . . . . ?
C43_14 C44_14 C49_14 C50_14 -40.5(4) . . . . ?
C43_14 C44_14 C49_14 C62_14 87.7(3) . . . . ?
C44_14 C45_14 C46_14 C41_14 1.9(5) . . . . ?
C44_14 C45_14 C46_14 C21_15 -177.5(3) . . . . ?
C44_14 C49_14 C50_14 C51_14 -173.6(3) . . . . ?
C44_14 C49_14 C62_14 C61_14 90.9(3) . . . . ?
C44_14 C49_14 C62_14 C63_14 -87.4(3) . . . . ?
C45_14 C44_14 C49_14 C50_14 139.5(3) . . . . ?
C45_14 C44_14 C49_14 C62_14 -92.2(3) . . . . ?
C45_14 C46_14 C21_15 N22_15 15.9(5) . . . . ?
C46_14 C41_14 C42_14 C29_14 179.2(3) . . . . ?
C46_14 C41_14 C42_14 C43_14 -1.2(5) . . . . ?
C46_14 C21_15 N22_15 N23_15 179.9(3) . . . . ?
O47_14 C41_14 C42_14 C29_14 0.3(5) . . . . ?
O47_14 C41_14 C42_14 C43_14 180.0(3) . . . . ?
O47_14 C41_14 C46_14 C45_14 177.9(3) . . . . ?
O47_14 C41_14 C46_14 C21_15 -2.6(4) . . . . ?
O48_14 C45_14 C46_14 C41_14 -178.1(3) . . . . ?
O48_14 C45_14 C46_14 C21_15 2.5(5) . . . . ?
C49_14 C44_14 C45_14 C46_14 179.4(3) . . . . ?
C49_14 C44_14 C45_14 O48_14 -0.6(4) . . . . ?
C49_14 C50_14 C51_14 C52_14 56.8(4) . . . . ?
C49_14 C50_14 C51_14 C53_14 -179.5(3) . . . . ?
C49_14 C62_14 C63_14 C64_14 179.4(3) . . . . ?
C50_14 C49_14 C62_14 C61_14 -141.6(3) . . . . ?
C50_14 C49_14 C62_14 C63_14 40.1(4) . . . . ?
C61_14 C62_14 C63_14 C64_14 1.1(5) . . . . ?
C61_14 C66_14 C31_15 N32_15 -165.9(3) . . . . ?
C62_14 C49_14 C50_14 C51_14 61.0(4) . . . . ?
C62_14 C61_14 C66_14 C65_14 -3.7(4) . . . . ?
C62_14 C61_14 C66_14 C31_15 174.7(3) . . . . ?
C62_14 C63_14 C64_14 C65_14 -2.5(5) . . . . ?
C62_14 C63_14 C64_14 C69_14 -179.9(3) . . . . ?
C63_14 C64_14 C65_14 C66_14 0.8(4) . . . . ?
C63_14 C64_14 C65_14 O68_14 -178.4(3) . . . . ?
C63_14 C64_14 C69_14 C2_14 87.3(3) . . . . ?
C63_14 C64_14 C69_14 C70_14 -39.6(4) . . . . ?
C64_14 C65_14 C66_14 C61_14 2.2(4) . . . . ?
C64_14 C65_14 C66_14 C31_15 -176.1(3) . . . . ?
C64_14 C69_14 C70_14 C71_14 -62.0(4) . . . . ?
C65_14 C64_14 C69_14 C2_14 -90.0(3) . . . . ?
C65_14 C64_14 C69_14 C70_14 143.1(3) . . . . ?
C65_14 C66_14 C31_15 N32_15 12.4(5) . . . . ?
C66_14 C61_14 C62_14 C49_14 -176.2(3) . . . . ?
C66_14 C61_14 C62_14 C63_14 2.1(4) . . . . ?
C66_14 C31_15 N32_15 N33_15 -179.7(3) . . . . ?
O67_14 C61_14 C62_14 C49_14 3.2(5) . . . . ?
O67_14 C61_14 C62_14 C63_14 -178.4(3) . . . . ?
O67_14 C61_14 C66_14 C65_14 176.8(3) . . . . ?
O67_14 C61_14 C66_14 C31_15 -4.8(4) . . . . ?
O68_14 C65_14 C66_14 C61_14 -178.6(3) . . . . ?
O68_14 C65_14 C66_14 C31_15 3.1(4) . . . . ?
C69_14 C2_14 C3_14 C4_14 -176.5(3) . . . . ?
C69_14 C64_14 C65_14 C66_14 178.3(3) . . . . ?
C69_14 C64_14 C65_14 O68_14 -0.9(4) . . . . ?
C69_14 C70_14 C71_14 C72_14 -58.4(4) . . . . ?
C69_14 C70_14 C71_14 C73_14 179.8(3) . . . . ?
C1_15 N2_15 N3_15 C4_15 -169.4(3) . . . . ?
N2_15 N3_15 C4_15 O5_15 178.1(2) . . . . ?
N2_15 N3_15 C4_15 N6_15 0.5(4) . . . . ?
N3_15 C4_15 N6_15 C1_16 179.3(3) . . . . ?
C4_15 N6_15 C1_16 C2_16 89.8(3) . . . . ?
C4_15 N6_15 C1_16 C6_16 -148.7(3) . . . . ?
O5_15 C4_15 N6_15 C1_16 1.9(4) . . . . ?
N6_15 C1_16 C2_16 O3_16 29.7(4) . . . . ?
N6_15 C1_16 C2_16 N4_16 -152.9(3) . . . . ?
N6_15 C1_16 C6_16 C7_16 68.0(3) . . . . ?
C11_15 N12_15 N13_15 C14_15 -163.5(3) . . . . ?
N12_15 N13_15 C14_15 O15_15 177.8(3) . . . . ?
N12_15 N13_15 C14_15 N16_15 -1.4(4) . . . . ?
N13_15 C14_15 N16_15 C1_17 -169.5(3) . . . . ?
C14_15 N16_15 C1_17 C2_17 69.1(4) . . . . ?
C14_15 N16_15 C1_17 C6A_17 -174.1(4) . . . . ?
C14_15 N16_15 C1_17 C6B_17 -161.4(5) . . . . ?
O15_15 C14_15 N16_15 C1_17 11.4(5) . . . . ?
N16_15 C1_17 C2_17 O3_17 20.1(5) . . . . ?
N16_15 C1_17 C2_17 N4_17 -160.1(3) . . . . ?
N16_15 C1_17 C6A_17 C7A_17 68.6(5) . . . . ?
N16_15 C1_17 C6B_17 C7B_17 50.2(13) . . . . ?
C21_15 N22_15 N23_15 C24_15 -160.4(3) . . . . ?
N22_15 N23_15 C24_15 O25_15 177.4(3) . . . . ?
N22_15 N23_15 C24_15 N26_15 -3.4(5) . . . . ?
N23_15 C24_15 N26_15 C1_18 -176.3(3) . . . . ?
C24_15 N26_15 C1_18 C2_18 78.4(4) . . . . ?
C24_15 N26_15 C1_18 C6A_18 -161.9(4) . . . . ?
C24_15 N26_15 C1_18 C6B_18 -167.2(11) . . . . ?
O25_15 C24_15 N26_15 C1_18 3.0(5) . . . . ?
N26_15 C1_18 C2_18 O3_18 43.0(5) . . . . ?
N26_15 C1_18 C2_18 N4A_18 -146.4(5) . . . . ?
N26_15 C1_18 C2_18 N4B_18 -111.6(15) . . . . ?
N26_15 C1_18 C6A_18 C7A_18 56.0(7) . . . . ?
N26_15 C1_18 C6B_18 C7B_18 79.6(12) . . . . ?
C31_15 N32_15 N33_15 C34_15 -166.3(3) . . . . ?
N32_15 N33_15 C34_15 O35_15 -173.2(3) . . . . ?
N32_15 N33_15 C34_15 N36_15 8.8(4) . . . . ?
N33_15 C34_15 N36_15 C1_19 -166.1(3) . . . . ?
C34_15 N36_15 C1_19 C2_19 76.0(3) . . . . ?
C34_15 N36_15 C1_19 C6_19 -163.6(3) . . . . ?
O35_15 C34_15 N36_15 C1_19 16.0(4) . . . . ?
N36_15 C1_19 C2_19 O3_19 33.5(4) . . . . ?
N36_15 C1_19 C2_19 N4_19 -149.2(3) . . . . ?
N36_15 C1_19 C6_19 C7_19 63.3(4) . . . . ?
C1_16 C2_16 N4_16 C5_16 -173.9(3) . . . . ?
C1_16 C6_16 C7_16 C8_16 -122.1(4) . . . . ?
C1_16 C6_16 C7_16 C12_16 61.4(4) . . . . ?
C2_16 C1_16 C6_16 C7_16 -168.1(3) . . . . ?
O3_16 C2_16 N4_16 C5_16 3.4(5) . . . . ?
C6_16 C1_16 C2_16 O3_16 -92.7(3) . . . . ?
C6_16 C1_16 C2_16 N4_16 84.6(3) . . . . ?
C6_16 C7_16 C8_16 C9_16 -176.4(4) . . . . ?
C6_16 C7_16 C12_16 C11_16 177.4(3) . . . . ?
C7_16 C8_16 C9_16 C10_16 -1.5(6) . . . . ?
C8_16 C7_16 C12_16 C11_16 0.7(5) . . . . ?
C8_16 C9_16 C10_16 C11_16 1.7(6) . . . . ?
C9_16 C10_16 C11_16 C12_16 -0.8(6) . . . . ?
C10_16 C11_16 C12_16 C7_16 -0.5(5) . . . . ?
C12_16 C7_16 C8_16 C9_16 0.2(6) . . . . ?
C1_17 C2_17 N4_17 C5_17 176.0(3) . . . . ?
C1_17 C6A_17 C7A_17 C8A_17 -123.5(4) . . . . ?
C1_17 C6A_17 C7A_17 C12A_17 58.3(5) . . . . ?
C1_17 C6B_17 C7B_17 C8B_17 -96.9(12) . . . . ?
C1_17 C6B_17 C7B_17 C12B_17 76.7(12) . . . . ?
C2_17 C1_17 C6A_17 C7A_17 -171.2(3) . . . . ?
C2_17 C1_17 C6B_17 C7B_17 174.1(9) . . . . ?
O3_17 C2_17 N4_17 C5_17 -4.2(6) . . . . ?
C6A_17 C1_17 C2_17 O3_17 -101.1(5) . . . . ?
C6A_17 C1_17 C2_17 N4_17 78.7(4) . . . . ?
C6A_17 C1_17 C6B_17 C7B_17 176(4) . . . . ?
C6A_17 C7A_17 C8A_17 C9A_17 -178.2(4) . . . . ?
C6A_17 C7A_17 C12A_17 C11A_17 178.2(4) . . . . ?
C7A_17 C8A_17 C9A_17 C10A_17 0.0 . . . . ?
C8A_17 C7A_17 C12A_17 C11A_17 0.0 . . . . ?
C8A_17 C9A_17 C10A_17 C11A_17 0.0 . . . . ?
C9A_17 C10A_17 C11A_17 C12A_17 0.0 . . . . ?
C10A_17 C11A_17 C12A_17 C7A_17 0.0 . . . . ?
C12A_17 C7A_17 C8A_17 C9A_17 0.0 . . . . ?
C6B_17 C1_17 C2_17 O3_17 -100.5(6) . . . . ?
C6B_17 C1_17 C2_17 N4_17 79.3(6) . . . . ?
C6B_17 C1_17 C6A_17 C7A_17 11(2) . . . . ?
C6B_17 C7B_17 C8B_17 C9B_17 173.4(11) . . . . ?
C6B_17 C7B_17 C12B_17 C11B_17 -173.9(10) . . . . ?
C7B_17 C8B_17 C9B_17 C10B_17 0.0 . . . . ?
C8B_17 C7B_17 C12B_17 C11B_17 0.0 . . . . ?
C8B_17 C9B_17 C10B_17 C11B_17 0.0 . . . . ?
C9B_17 C10B_17 C11B_17 C12B_17 0.0 . . . . ?
C10B_17 C11B_17 C12B_17 C7B_17 0.0 . . . . ?
C12B_17 C7B_17 C8B_17 C9B_17 0.0 . . . . ?
C1_18 C2_18 N4A_18 C5A_18 -169.4(7) . . . . ?
C1_18 C2_18 N4B_18 C5B_18 -175(2) . . . . ?
C1_18 C6A_18 C7A_18 C8A_18 82.4(7) . . . . ?
C1_18 C6A_18 C7A_18 C12A_18 -94.8(8) . . . . ?
C1_18 C6B_18 C7B_18 C8B_18 48.3(17) . . . . ?
C1_18 C6B_18 C7B_18 C12B_18 -132.1(10) . . . . ?
C2_18 C1_18 C6A_18 C7A_18 177.2(6) . . . . ?
C2_18 C1_18 C6B_18 C7B_18 -160.6(8) . . . . ?
O3_18 C2_18 N4A_18 C5A_18 0.9(11) . . . . ?
O3_18 C2_18 N4B_18 C5B_18 29(3) . . . . ?
N4A_18 C2_18 N4B_18 C5B_18 -88(2) . . . . ?
N4B_18 C2_18 N4A_18 C5A_18 81(2) . . . . ?
C6A_18 C1_18 C2_18 O3_18 -76.9(6) . . . . ?
C6A_18 C1_18 C2_18 N4A_18 93.7(6) . . . . ?
C6A_18 C1_18 C2_18 N4B_18 128.4(15) . . . . ?
C6A_18 C1_18 C6B_18 C7B_18 34(10) . . . . ?
C6A_18 C7A_18 C8A_18 C9A_18 -179.4(6) . . . . ?
C6A_18 C7A_18 C12A_18 C11A_18 178.3(6) . . . . ?
C7A_18 C8A_18 C9A_18 C10A_18 2.2(9) . . . . ?
C8A_18 C7A_18 C12A_18 C11A_18 1.2(8) . . . . ?
C8A_18 C9A_18 C10A_18 C11A_18 -1.3(9) . . . . ?
C9A_18 C10A_18 C11A_18 C12A_18 0.4(9) . . . . ?
C10A_18 C11A_18 C12A_18 C7A_18 -0.3(9) . . . . ?
C12A_18 C7A_18 C8A_18 C9A_18 -2.1(8) . . . . ?
C6B_18 C1_18 C2_18 O3_18 -78.7(11) . . . . ?
C6B_18 C1_18 C2_18 N4A_18 91.9(11) . . . . ?
C6B_18 C1_18 C2_18 N4B_18 126.6(18) . . . . ?
C6B_18 C1_18 C6A_18 C7A_18 -168(11) . . . . ?
C6B_18 C7B_18 C8B_18 C9B_18 179.6(13) . . . . ?
C6B_18 C7B_18 C12B_18 C11B_18 -179.7(11) . . . . ?
C7B_18 C8B_18 C9B_18 C10B_18 0.0 . . . . ?
C8B_18 C7B_18 C12B_18 C11B_18 0.0 . . . . ?
C8B_18 C9B_18 C10B_18 C11B_18 0.0 . . . . ?
C9B_18 C10B_18 C11B_18 C12B_18 0.0 . . . . ?
C10B_18 C11B_18 C12B_18 C7B_18 0.0 . . . . ?
C12B_18 C7B_18 C8B_18 C9B_18 0.0 . . . . ?
C1_19 C2_19 N4_19 C5_19 -173.7(3) . . . . ?
C1_19 C6_19 C7_19 C8_19 50.7(4) . . . . ?
C1_19 C6_19 C7_19 C12_19 -131.1(3) . . . . ?
C2_19 C1_19 C6_19 C7_19 -175.9(3) . . . . ?
O3_19 C2_19 N4_19 C5_19 3.5(5) . . . . ?
C6_19 C1_19 C2_19 O3_19 -87.7(4) . . . . ?
C6_19 C1_19 C2_19 N4_19 89.6(3) . . . . ?
C6_19 C7_19 C8_19 C9_19 177.9(3) . . . . ?
C6_19 C7_19 C12_19 C11_19 -177.7(3) . . . . ?
C7_19 C8_19 C9_19 C10_19 0.5(5) . . . . ?
C8_19 C7_19 C12_19 C11_19 0.6(5) . . . . ?
C8_19 C9_19 C10_19 C11_19 -0.7(5) . . . . ?
C9_19 C10_19 C11_19 C12_19 0.9(6) . . . . ?
C10_19 C11_19 C12_19 C7_19 -0.9(5) . . . . ?
C12_19 C7_19 C8_19 C9_19 -0.4(5) . . . . ?
C1_20 C2_20 C3_20 C4_20 0.9(4) . . . . ?
C1_20 C2_20 C69_20 C64_20 90.7(3) . . . . ?
C1_20 C2_20 C69_20 C70_20 -141.3(3) . . . . ?
C1_20 C6_20 C1_21 N2_21 175.8(3) . . . . ?
C2_20 C1_20 C6_20 C5_20 0.0(4) . . . . ?
C2_20 C1_20 C6_20 C1_21 179.4(3) . . . . ?
C2_20 C3_20 C4_20 C5_20 0.9(4) . . . . ?
C2_20 C3_20 C4_20 C9_20 -178.9(3) . . . . ?
C2_20 C69_20 C70_20 C71_20 158.7(3) . . . . ?
C3_20 C2_20 C69_20 C64_20 -90.1(3) . . . . ?
C3_20 C2_20 C69_20 C70_20 37.8(4) . . . . ?
C3_20 C4_20 C5_20 C6_20 -2.3(4) . . . . ?
C3_20 C4_20 C5_20 O8_20 179.1(2) . . . . ?
C3_20 C4_20 C9_20 C10_20 -39.8(4) . . . . ?
C3_20 C4_20 C9_20 C22_20 87.6(3) . . . . ?
C4_20 C5_20 C6_20 C1_20 1.8(4) . . . . ?
C4_20 C5_20 C6_20 C1_21 -177.5(3) . . . . ?
C4_20 C9_20 C10_20 C11_20 -170.2(3) . . . . ?
C4_20 C9_20 C22_20 C21_20 93.2(3) . . . . ?
C4_20 C9_20 C22_20 C23_20 -86.9(3) . . . . ?
C5_20 C4_20 C9_20 C10_20 140.4(3) . . . . ?
C5_20 C4_20 C9_20 C22_20 -92.2(3) . . . . ?
C5_20 C6_20 C1_21 N2_21 -4.8(4) . . . . ?
C6_20 C1_20 C2_20 C3_20 -1.4(4) . . . . ?
C6_20 C1_20 C2_20 C69_20 177.8(3) . . . . ?
C6_20 C1_21 N2_21 N3_21 177.0(2) . . . . ?
O7_20 C1_20 C2_20 C3_20 179.5(3) . . . . ?
O7_20 C1_20 C2_20 C69_20 -1.4(4) . . . . ?
O7_20 C1_20 C6_20 C5_20 179.3(2) . . . . ?
O7_20 C1_20 C6_20 C1_21 -1.3(4) . . . . ?
O8_20 C5_20 C6_20 C1_20 -179.6(2) . . . . ?
O8_20 C5_20 C6_20 C1_21 1.0(4) . . . . ?
C9_20 C4_20 C5_20 C6_20 177.5(2) . . . . ?
C9_20 C4_20 C5_20 O8_20 -1.1(4) . . . . ?
C9_20 C10_20 C11_20 C12_20 -178.1(3) . . . . ?
C9_20 C10_20 C11_20 C13A_20 29.9(8) . . . . ?
C9_20 C10_20 C11_20 C13B_20 -37.1(7) . . . . ?
C9_20 C22_20 C23_20 C24_20 -175.3(3) . . . . ?
C10_20 C9_20 C22_20 C21_20 -139.6(3) . . . . ?
C10_20 C9_20 C22_20 C23_20 40.3(4) . . . . ?
C21_20 C22_20 C23_20 C24_20 4.6(4) . . . . ?
C21_20 C26_20 C11_21 N12_21 177.9(3) . . . . ?
C22_20 C9_20 C10_20 C11_20 63.7(4) . . . . ?
C22_20 C21_20 C26_20 C25_20 0.2(4) . . . . ?
C22_20 C21_20 C26_20 C11_21 177.7(3) . . . . ?
C22_20 C23_20 C24_20 C25_20 -1.4(4) . . . . ?
C22_20 C23_20 C24_20 C29_20 178.5(3) . . . . ?
C23_20 C24_20 C25_20 C26_20 -2.5(4) . . . . ?
C23_20 C24_20 C25_20 O28_20 179.0(2) . . . . ?
C23_20 C24_20 C29_20 C30_20 -40.5(4) . . . . ?
C23_20 C24_20 C29_20 C42_20 87.2(3) . . . . ?
C24_20 C25_20 C26_20 C21_20 3.1(4) . . . . ?
C24_20 C25_20 C26_20 C11_21 -174.3(3) . . . . ?
C24_20 C29_20 C30_20 C31_20 -177.1(2) . . . . ?
C24_20 C29_20 C42_20 C41_20 88.7(3) . . . . ?
C24_20 C29_20 C42_20 C43_20 -91.9(3) . . . . ?
C25_20 C24_20 C29_20 C30_20 139.5(3) . . . . ?
C25_20 C24_20 C29_20 C42_20 -92.9(3) . . . . ?
C25_20 C26_20 C11_21 N12_21 -4.7(4) . . . . ?
C26_20 C21_20 C22_20 C9_20 176.0(3) . . . . ?
C26_20 C21_20 C22_20 C23_20 -3.9(4) . . . . ?
C26_20 C11_21 N12_21 N13_21 177.0(2) . . . . ?
O27_20 C21_20 C22_20 C9_20 -1.6(4) . . . . ?
O27_20 C21_20 C22_20 C23_20 178.5(3) . . . . ?
O27_20 C21_20 C26_20 C25_20 178.0(2) . . . . ?
O27_20 C21_20 C26_20 C11_21 -4.6(4) . . . . ?
O28_20 C25_20 C26_20 C21_20 -178.5(2) . . . . ?
O28_20 C25_20 C26_20 C11_21 4.1(4) . . . . ?
C29_20 C24_20 C25_20 C26_20 177.5(3) . . . . ?
C29_20 C24_20 C25_20 O28_20 -0.9(4) . . . . ?
C29_20 C30_20 C31_20 C32_20 -179.0(3) . . . . ?
C29_20 C30_20 C31_20 C33_20 57.6(4) . . . . ?
C29_20 C42_20 C43_20 C44_20 -176.9(3) . . . . ?
C30_20 C29_20 C42_20 C41_20 -144.2(3) . . . . ?
C30_20 C29_20 C42_20 C43_20 35.3(4) . . . . ?
C41_20 C42_20 C43_20 C44_20 2.5(4) . . . . ?
C41_20 C46_20 C21_21 N22_21 172.2(3) . . . . ?
C42_20 C29_20 C30_20 C31_20 56.4(3) . . . . ?
C42_20 C41_20 C46_20 C45_20 -0.7(4) . . . . ?
C42_20 C41_20 C46_20 C21_21 179.9(3) . . . . ?
C42_20 C43_20 C44_20 C45_20 -0.5(4) . . . . ?
C42_20 C43_20 C44_20 C49_20 -179.0(3) . . . . ?
C43_20 C44_20 C45_20 C46_20 -2.3(4) . . . . ?
C43_20 C44_20 C45_20 O48_20 179.0(2) . . . . ?
C43_20 C44_20 C49_20 C50_20 -43.2(4) . . . . ?
C43_20 C44_20 C49_20 C62_20 85.1(3) . . . . ?
C44_20 C45_20 C46_20 C41_20 2.9(4) . . . . ?
C44_20 C45_20 C46_20 C21_21 -177.7(3) . . . . ?
C44_20 C49_20 C50_20 C51_20 -61.0(3) . . . . ?
C44_20 C49_20 C62_20 C61_20 91.9(3) . . . . ?
C44_20 C49_20 C62_20 C63_20 -86.7(3) . . . . ?
C45_20 C44_20 C49_20 C50_20 138.3(3) . . . . ?
C45_20 C44_20 C49_20 C62_20 -93.4(3) . . . . ?
C45_20 C46_20 C21_21 N22_21 -7.3(4) . . . . ?
C46_20 C41_20 C42_20 C29_20 177.5(3) . . . . ?
C46_20 C41_20 C42_20 C43_20 -1.9(4) . . . . ?
C46_20 C21_21 N22_21 N23_21 179.1(2) . . . . ?
O47_20 C41_20 C42_20 C29_20 -0.7(4) . . . . ?
O47_20 C41_20 C42_20 C43_20 179.9(2) . . . . ?
O47_20 C41_20 C46_20 C45_20 177.7(2) . . . . ?
O47_20 C41_20 C46_20 C21_21 -1.8(4) . . . . ?
O48_20 C45_20 C46_20 C41_20 -178.4(2) . . . . ?
O48_20 C45_20 C46_20 C21_21 1.0(4) . . . . ?
C49_20 C44_20 C45_20 C46_20 176.2(3) . . . . ?
C49_20 C44_20 C45_20 O48_20 -2.6(4) . . . . ?
C49_20 C50_20 C51_20 C52_20 171.1(3) . . . . ?
C49_20 C50_20 C51_20 C53_20 -65.5(4) . . . . ?
C49_20 C62_20 C63_20 C64_20 -176.4(3) . . . . ?
C50_20 C49_20 C62_20 C61_20 -140.5(3) . . . . ?
C50_20 C49_20 C62_20 C63_20 40.8(4) . . . . ?
C61_20 C62_20 C63_20 C64_20 4.9(4) . . . . ?
C61_20 C66_20 C31_21 N32_21 171.5(3) . . . . ?
C62_20 C49_20 C50_20 C51_20 172.8(3) . . . . ?
C62_20 C61_20 C66_20 C65_20 0.4(4) . . . . ?
C62_20 C61_20 C66_20 C31_21 -179.1(3) . . . . ?
C62_20 C63_20 C64_20 C65_20 -2.3(4) . . . . ?
C62_20 C63_20 C64_20 C69_20 177.0(3) . . . . ?
C63_20 C64_20 C65_20 C66_20 -1.5(4) . . . . ?
C63_20 C64_20 C65_20 O68_20 177.8(2) . . . . ?
C63_20 C64_20 C69_20 C2_20 88.8(3) . . . . ?
C63_20 C64_20 C69_20 C70_20 -37.7(4) . . . . ?
C64_20 C65_20 C66_20 C61_20 2.4(4) . . . . ?
C64_20 C65_20 C66_20 C31_21 -178.1(3) . . . . ?
C64_20 C69_20 C70_20 C71_20 -75.9(3) . . . . ?
C65_20 C64_20 C69_20 C2_20 -91.9(3) . . . . ?
C65_20 C64_20 C69_20 C70_20 141.6(3) . . . . ?
C65_20 C66_20 C31_21 N32_21 -8.0(4) . . . . ?
C66_20 C61_20 C62_20 C49_20 177.5(3) . . . . ?
C66_20 C61_20 C62_20 C63_20 -3.8(4) . . . . ?
C66_20 C31_21 N32_21 N33_21 -179.0(3) . . . . ?
O67_20 C61_20 C62_20 C49_20 0.0(4) . . . . ?
O67_20 C61_20 C62_20 C63_20 178.7(2) . . . . ?
O67_20 C61_20 C66_20 C65_20 178.0(2) . . . . ?
O67_20 C61_20 C66_20 C31_21 -1.5(4) . . . . ?
O68_20 C65_20 C66_20 C61_20 -176.9(2) . . . . ?
O68_20 C65_20 C66_20 C31_21 2.6(4) . . . . ?
C69_20 C2_20 C3_20 C4_20 -178.2(3) . . . . ?
C69_20 C64_20 C65_20 C66_20 179.2(2) . . . . ?
C69_20 C64_20 C65_20 O68_20 -1.5(4) . . . . ?
C69_20 C70_20 C71_20 C72_20 -173.8(3) . . . . ?
C69_20 C70_20 C71_20 C73_20 61.8(4) . . . . ?
C1_21 N2_21 N3_21 C4_21 -177.3(3) . . . . ?
N2_21 N3_21 C4_21 O5_21 -2.5(4) . . . . ?
N2_21 N3_21 C4_21 N6_21 178.6(3) . . . . ?
N3_21 C4_21 N6_21 C1A_22 -176.4(6) . . . . ?
N3_21 C4_21 N6_21 C1B_22 -179.1(7) . . . . ?
C4_21 N6_21 C1A_22 C2A_22 132.7(6) . . . . ?
C4_21 N6_21 C1A_22 C6_22 -112.9(7) . . . . ?
C4_21 N6_21 C1B_22 C2B_22 119.7(10) . . . . ?
C4_21 N6_21 C1B_22 C6_22 -111.3(11) . . . . ?
O5_21 C4_21 N6_21 C1A_22 4.6(7) . . . . ?
O5_21 C4_21 N6_21 C1B_22 2.0(8) . . . . ?
N6_21 C1A_22 C2A_22 O3A_22 34.7(11) . . . . ?
N6_21 C1A_22 C2A_22 N4A_22 -145.2(8) . . . . ?
N6_21 C1A_22 C6_22 C1B_22 -172(100) . . . . ?
N6_21 C1A_22 C6_22 C7_22 64.0(9) . . . . ?
N6_21 C1B_22 C2B_22 O3B_22 44.7(17) . . . . ?
N6_21 C1B_22 C2B_22 N4B_22 -142.3(11) . . . . ?
N6_21 C1B_22 C6_22 C1A_22 8(88) . . . . ?
N6_21 C1B_22 C6_22 C7_22 64.1(13) . . . . ?
C11_21 N12_21 N13_21 C14_21 179.4(3) . . . . ?
N12_21 N13_21 C14_21 O15_21 -2.6(4) . . . . ?
N12_21 N13_21 C14_21 N16_21 178.9(2) . . . . ?
N13_21 C14_21 N16_21 C1_23 179.4(3) . . . . ?
C14_21 N16_21 C1_23 C2_23 109.6(3) . . . . ?
C14_21 N16_21 C1_23 C6_23 -129.4(3) . . . . ?
O15_21 C14_21 N16_21 C1_23 1.0(4) . . . . ?
N16_21 C1_23 C2_23 O3_23 29.5(4) . . . . ?
N16_21 C1_23 C2_23 N4_23 -152.2(3) . . . . ?
N16_21 C1_23 C6_23 C7_23 63.2(3) . . . . ?
C21_21 N22_21 N23_21 C24_21 176.2(3) . . . . ?
N22_21 N23_21 C24_21 O25_21 4.2(4) . . . . ?
N22_21 N23_21 C24_21 N26_21 -173.2(2) . . . . ?
N23_21 C24_21 N26_21 C1_24 -166.7(3) . . . . ?
C24_21 N26_21 C1_24 C2_24 78.8(3) . . . . ?
C24_21 N26_21 C1_24 C6_24 -160.4(3) . . . . ?
O25_21 C24_21 N26_21 C1_24 16.0(5) . . . . ?
N26_21 C1_24 C2_24 O3_24 19.4(4) . . . . ?
N26_21 C1_24 C2_24 N4_24 -161.6(3) . . . . ?
N26_21 C1_24 C6_24 C7_24 -63.9(3) . . . . ?
C31_21 N32_21 N33_21 C34_21 -179.0(3) . . . . ?
N32_21 N33_21 C34_21 O35_21 -2.3(4) . . . . ?
N32_21 N33_21 C34_21 N36_21 -179.6(3) . . . . ?
N33_21 C34_21 N36_21 C1_25 -177.5(3) . . . . ?
C34_21 N36_21 C1_25 C2_25 102.8(3) . . . . ?
C34_21 N36_21 C1_25 C6_25 -137.6(3) . . . . ?
O35_21 C34_21 N36_21 C1_25 5.2(5) . . . . ?
N36_21 C1_25 C2_25 O3_25 33.1(4) . . . . ?
N36_21 C1_25 C2_25 N4_25 -149.6(3) . . . . ?
N36_21 C1_25 C6_25 C7_25 62.4(3) . . . . ?
C1A_22 N6_21 C1B_22 C2B_22 54(26) . . . . ?
C1A_22 N6_21 C1B_22 C6_22 -177(100) . . . . ?
C1A_22 C2A_22 N4A_22 C5A_22 -174.3(8) . . . . ?
C1A_22 C6_22 C7_22 C8_22 90.7(7) . . . . ?
C1A_22 C6_22 C7_22 C12_22 -88.4(7) . . . . ?
C2A_22 C1A_22 C6_22 C1B_22 -53(89) . . . . ?
C2A_22 C1A_22 C6_22 C7_22 -177.2(6) . . . . ?
O3A_22 C2A_22 N4A_22 C5A_22 5.9(12) . . . . ?
C1B_22 N6_21 C1A_22 C2A_22 -112(27) . . . . ?
C1B_22 N6_21 C1A_22 C6_22 3(26) . . . . ?
C1B_22 C2B_22 N4B_22 C5B_22 -170.0(13) . . . . ?
C1B_22 C6_22 C7_22 C8_22 90.0(8) . . . . ?
C1B_22 C6_22 C7_22 C12_22 -89.1(8) . . . . ?
C2B_22 C1B_22 C6_22 C1A_22 133(90) . . . . ?
C2B_22 C1B_22 C6_22 C7_22 -171.3(10) . . . . ?
O3B_22 C2B_22 N4B_22 C5B_22 2.3(19) . . . . ?
C6_22 C1A_22 C2A_22 O3A_22 -84.8(9) . . . . ?
C6_22 C1A_22 C2A_22 N4A_22 95.4(9) . . . . ?
C6_22 C1B_22 C2B_22 O3B_22 -82.8(14) . . . . ?
C6_22 C1B_22 C2B_22 N4B_22 90.2(15) . . . . ?
C6_22 C7_22 C8_22 C9_22 180.0(3) . . . . ?
C6_22 C7_22 C12_22 C11_22 -179.3(4) . . . . ?
C7_22 C8_22 C9_22 C10_22 -0.1(6) . . . . ?
C8_22 C7_22 C12_22 C11_22 1.6(6) . . . . ?
C8_22 C9_22 C10_22 C11_22 0.4(6) . . . . ?
C9_22 C10_22 C11_22 C12_22 0.3(7) . . . . ?
C10_22 C11_22 C12_22 C7_22 -1.4(7) . . . . ?
C12_22 C7_22 C8_22 C9_22 -0.9(6) . . . . ?
C1_23 C2_23 N4_23 C5_23 -180.0(3) . . . . ?
C1_23 C6_23 C7_23 C8_23 -96.9(3) . . . . ?
C1_23 C6_23 C7_23 C12_23 80.9(4) . . . . ?
C2_23 C1_23 C6_23 C7_23 -174.9(3) . . . . ?
O3_23 C2_23 N4_23 C5_23 -1.7(5) . . . . ?
C6_23 C1_23 C2_23 O3_23 -92.4(3) . . . . ?
C6_23 C1_23 C2_23 N4_23 85.8(3) . . . . ?
C6_23 C7_23 C8_23 C9_23 178.4(3) . . . . ?
C6_23 C7_23 C12_23 C11_23 -178.0(3) . . . . ?
C7_23 C8_23 C9_23 C10_23 -1.2(5) . . . . ?
C8_23 C7_23 C12_23 C11_23 -0.2(5) . . . . ?
C8_23 C9_23 C10_23 C11_23 1.4(5) . . . . ?
C9_23 C10_23 C11_23 C12_23 -1.0(5) . . . . ?
C10_23 C11_23 C12_23 C7_23 0.4(5) . . . . ?
C12_23 C7_23 C8_23 C9_23 0.6(5) . . . . ?
C1_24 C2_24 N4_24 C5_24 -173.7(3) . . . . ?
C1_24 C6_24 C7_24 C8_24 -86.3(3) . . . . ?
C1_24 C6_24 C7_24 C12_24 94.0(3) . . . . ?
C2_24 C1_24 C6_24 C7_24 57.5(3) . . . . ?
O3_24 C2_24 N4_24 C5_24 5.3(5) . . . . ?
C6_24 C1_24 C2_24 O3_24 -101.1(3) . . . . ?
C6_24 C1_24 C2_24 N4_24 77.9(3) . . . . ?
C6_24 C7_24 C8_24 C9_24 -179.8(3) . . . . ?
C6_24 C7_24 C12_24 C11_24 -180.0(3) . . . . ?
C7_24 C8_24 C9_24 C10_24 -0.2(5) . . . . ?
C8_24 C7_24 C12_24 C11_24 0.4(5) . . . . ?
C8_24 C9_24 C10_24 C11_24 0.3(5) . . . . ?
C9_24 C10_24 C11_24 C12_24 -0.1(5) . . . . ?
C10_24 C11_24 C12_24 C7_24 -0.3(5) . . . . ?
C12_24 C7_24 C8_24 C9_24 -0.1(5) . . . . ?
C1_25 C2_25 N4_25 C5_25 -176.1(3) . . . . ?
C1_25 C6_25 C7_25 C8_25 86.9(4) . . . . ?
C1_25 C6_25 C7_25 C12_25 -93.9(4) . . . . ?
C2_25 C1_25 C6_25 C7_25 -177.2(3) . . . . ?
O3_25 C2_25 N4_25 C5_25 1.1(5) . . . . ?
C6_25 C1_25 C2_25 O3_25 -87.3(4) . . . . ?
C6_25 C1_25 C2_25 N4_25 90.0(3) . . . . ?
C6_25 C7_25 C8_25 C9_25 -179.4(4) . . . . ?
C6_25 C7_25 C12_25 C11_25 179.4(3) . . . . ?
C7_25 C8_25 C9_25 C10_25 -0.3(7) . . . . ?
C8_25 C7_25 C12_25 C11_25 -1.4(5) . . . . ?
C8_25 C9_25 C10_25 C11_25 -0.8(8) . . . . ?
C9_25 C10_25 C11_25 C12_25 0.8(7) . . . . ?
C10_25 C11_25 C12_25 C7_25 0.3(6) . . . . ?
C12_25 C7_25 C8_25 C9_25 1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_hj782
_database_code_depnum_ccdc_archive 'CCDC 1883373'
loop_
_audit_author_name
_audit_author_address
'Hanna J?drzejewska'
;Institute of Organic Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-03-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_hj782               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The above alert comes from weak diffraction of the crystals and subsequent poor quality of the data.
;
_vrf_PLAT029_hj782               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.878 Why?
RESPONSE: The crystals were found to be weakly diffracting and as a result, reflections did not extend out as far in theta as what would normally be considered desirable for small molecules.
;
_vrf_PLAT213_hj782               
;
PROBLEM: Atom N65A            has ADP max/min Ratio .....        6.4 prolat
RESPONSE: These atoms are disordered and could not be satisfactorily refined anisotropically.
;
_vrf_PLAT260_hj782               
;
PROBLEM: Large Average Ueq of Residue Including      Cl2S      0.752 Check
RESPONSE: These alerts are generated by substantial thermal mobility of solvent molecules (as indicated by large thermal parameters), additional disorder is still possible.
;
_vrf_PLAT413_hj782               
;
PROBLEM: Short Inter XH3 .. XHn     H14C     ..H19G     .       1.86 Ang.
RESPONSE: These atoms come from two methyl groups. The hydrogens were placed geometrically  and therefore their real positions may vary by rotation.
;
_vrf_PLAT430_hj782               
;
PROBLEM: Short Inter D...A Contact  O64      ..O69B     .       2.36 Ang.
RESPONSE: These atoms are disordered and could not be satisfactorily modelled.
;
# Added during the CSD deposition process: Wednesday 05 December 2018 03:11 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C202 H253 Cl3 N40 O41'
_chemical_formula_weight         4003.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1772 0.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   36.060
_cell_length_b                   35.480
_cell_length_c                   22.490
_cell_angle_alpha                90
_cell_angle_beta                 101.50
_cell_angle_gamma                90
_cell_volume                     28196.3
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      24.72

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_F_000             8496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91523
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.915
_diffrn_reflns_theta_max         24.931
_diffrn_reflns_theta_full        24.931
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.878
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.850
_reflns_number_total             29386
_reflns_number_gt                21504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.821
_reflns_Friedel_fraction_full    0.821

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7702 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         29386
_refine_ls_number_parameters     2465
_refine_ls_number_restraints     2677
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.3023
_refine_ls_wR_factor_gt          0.2692
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1195(3) 0.4676(3) 0.6388(4) 0.137(4) Uani 1 1 d G U . . .
C2 C 0.1484(3) 0.4837(3) 0.6146(4) 0.137(4) Uani 1 1 d G U . . .
C3 C 0.1604(2) 0.4664(3) 0.5663(4) 0.112(3) Uani 1 1 d G U . . .
C4 C 0.1435(2) 0.4331(3) 0.5422(4) 0.131(4) Uani 1 1 d G U . . .
H4 H 0.151738 0.421268 0.509150 0.158 Uiso 1 1 calc R U . . .
C5 C 0.1146(3) 0.4170(3) 0.5663(4) 0.139(4) Uani 1 1 d G U . . .
C6 C 0.1026(2) 0.4343(3) 0.6147(4) 0.153(5) Uani 1 1 d G U . . .
O7 O 0.1670(2) 0.5187(3) 0.6374(4) 0.131(3) Uani 1 1 d . U . . .
H7 H 0.157535 0.526859 0.666031 0.158 Uiso 1 1 calc R U . . .
O8 O 0.0735(3) 0.4195(4) 0.6385(4) 0.143(3) Uani 1 1 d . U . . .
H8 H 0.073586 0.395935 0.635292 0.172 Uiso 1 1 calc R U . . .
C9 C 0.1084(5) 0.4869(7) 0.6930(8) 0.161(6) Uani 1 1 d . U . . .
H9 H 0.085995 0.478574 0.705173 0.194 Uiso 1 1 calc R U . . .
N10 N 0.1272(4) 0.5138(5) 0.7234(6) 0.153(5) Uani 1 1 d . U . . .
N11 N 0.1117(4) 0.5272(5) 0.7739(6) 0.158(5) Uani 1 1 d . U . . .
H11 H 0.087028 0.527216 0.771568 0.189 Uiso 1 1 calc R U . . .
C12 C 0.1348(5) 0.5398(5) 0.8246(8) 0.139(5) Uani 1 1 d . U . . .
O13 O 0.1197(3) 0.5475(3) 0.8664(4) 0.129(3) Uani 1 1 d . U . . .
N14 N 0.1702(4) 0.5440(3) 0.8214(6) 0.123(3) Uani 1 1 d . U . . .
H14 H 0.178785 0.537936 0.788662 0.148 Uiso 1 1 calc R U . . .
C15 C 0.1953(3) 0.5598(3) 0.8760(6) 0.105(3) Uani 1 1 d D U . . .
H15 H 0.192057 0.544158 0.911629 0.126 Uiso 1 1 calc R U . . .
C16 C 0.2385(4) 0.5608(3) 0.8747(7) 0.115(3) Uani 1 1 d D U . . .
H16A H 0.242543 0.575552 0.839151 0.138 Uiso 1 1 calc R U . . .
H16B H 0.252465 0.573341 0.911792 0.138 Uiso 1 1 calc R U . . .
C17 C 0.2539(3) 0.52020(18) 0.8710(4) 0.110(3) Uani 1 1 d DG U . . .
C18 C 0.2571(3) 0.5028(2) 0.8168(4) 0.129(4) Uani 1 1 d G U . . .
H18 H 0.248888 0.515575 0.779371 0.154 Uiso 1 1 calc R U . . .
C19 C 0.2725(3) 0.4669(3) 0.8175(5) 0.170(6) Uani 1 1 d G U . . .
H19 H 0.274716 0.455012 0.780541 0.204 Uiso 1 1 calc R U . . .
C20 C 0.2845(3) 0.4483(2) 0.8724(6) 0.167(6) Uani 1 1 d G U . . .
H20 H 0.295034 0.423663 0.872830 0.200 Uiso 1 1 calc R U . . .
C21 C 0.2813(2) 0.4656(2) 0.9265(5) 0.144(5) Uani 1 1 d G U . . .
H21 H 0.289526 0.452877 0.963948 0.173 Uiso 1 1 calc R U . . .
C22 C 0.2659(3) 0.5016(2) 0.9258(4) 0.118(4) Uani 1 1 d G U . . .
H22 H 0.263699 0.513440 0.962779 0.142 Uiso 1 1 calc R U . . .
C23 C 0.1864(5) 0.6003(4) 0.8893(8) 0.132(4) Uani 1 1 d . U . . .
O24 O 0.1860(4) 0.6095(3) 0.9418(5) 0.151(4) Uani 1 1 d . U . . .
N25 N 0.1823(4) 0.6257(3) 0.8427(7) 0.138(4) Uani 1 1 d . U . . .
H25 H 0.179240 0.617322 0.805210 0.166 Uiso 1 1 calc R U . . .
C26 C 0.1827(5) 0.6661(4) 0.8533(8) 0.140(4) Uani 1 1 d . U . . .
H26 H 0.170105 0.672980 0.887638 0.168 Uiso 1 1 calc R U . . .
C27 C 0.1626(7) 0.6834(6) 0.7937(11) 0.185(8) Uani 1 1 d . U . . .
H27A H 0.170187 0.709791 0.791953 0.278 Uiso 1 1 calc R U . . .
H27B H 0.135174 0.681916 0.790915 0.278 Uiso 1 1 calc R U . . .
H27C H 0.169517 0.669469 0.759869 0.278 Uiso 1 1 calc R U . . .
C28 C 0.2235(6) 0.6751(4) 0.8669(9) 0.134(4) Uani 1 1 d . U . . .
O29 O 0.2440(4) 0.6768(3) 0.8286(5) 0.146(4) Uani 1 1 d . U . . .
N30 N 0.2365(5) 0.6858(3) 0.9232(7) 0.143(4) Uani 1 1 d . U . . .
H30A H 0.259872 0.694229 0.933915 0.172 Uiso 1 1 calc R U . . .
H30B H 0.221924 0.684570 0.950176 0.172 Uiso 1 1 calc R U . . .
C31 C 0.0972(4) 0.3791(6) 0.5423(6) 0.155(4) Uani 1 1 d . U . . .
H31 H 0.071260 0.377254 0.551489 0.185 Uiso 1 1 calc R U . . .
C32 C 0.0938(5) 0.3783(7) 0.4741(7) 0.173(6) Uani 1 1 d D U . . .
H32A H 0.119215 0.380058 0.463949 0.208 Uiso 1 1 calc R U . . .
H32B H 0.078588 0.400051 0.455451 0.208 Uiso 1 1 calc R U . . .
C33 C 0.0743(6) 0.3409(8) 0.4485(7) 0.223(8) Uani 1 1 d D U . . .
H33 H 0.088991 0.317689 0.463760 0.268 Uiso 1 1 calc R U . . .
C34 C 0.0656(8) 0.3447(10) 0.3776(8) 0.253(14) Uani 1 1 d D U . . .
H34A H 0.062383 0.371415 0.366507 0.380 Uiso 1 1 calc R U . . .
H34B H 0.042380 0.330949 0.360678 0.380 Uiso 1 1 calc R U . . .
H34C H 0.086719 0.334271 0.361338 0.380 Uiso 1 1 calc R U . . .
C35 C 0.0331(7) 0.3409(12) 0.4590(10) 0.287(15) Uani 1 1 d . U . . .
H35A H 0.016717 0.327338 0.425849 0.431 Uiso 1 1 calc R U . . .
H35B H 0.024195 0.366982 0.460079 0.431 Uiso 1 1 calc R U . . .
H35C H 0.032248 0.328529 0.497630 0.431 Uiso 1 1 calc R U . . .
C41 C 0.1319(3) 0.3008(4) 0.6555(4) 0.152(4) Uani 1 1 d G U . . .
C42 C 0.1116(2) 0.3309(4) 0.6256(4) 0.167(5) Uani 1 1 d G U . . .
C43 C 0.1214(2) 0.3456(3) 0.5735(4) 0.139(4) Uani 1 1 d G U . . .
C44 C 0.1514(2) 0.3303(3) 0.5514(3) 0.137(4) Uani 1 1 d G U . . .
H44 H 0.158105 0.340434 0.515850 0.164 Uiso 1 1 calc R U . . .
C45 C 0.1717(2) 0.3003(3) 0.5813(4) 0.133(4) Uani 1 1 d G U . . .
C46 C 0.1620(3) 0.2855(3) 0.6334(4) 0.148(4) Uani 1 1 d G U . . .
O47 O 0.0822(3) 0.3463(5) 0.6491(5) 0.170(5) Uani 1 1 d . U . . .
H47 H 0.080183 0.334686 0.680823 0.204 Uiso 1 1 calc R U . . .
O48 O 0.1780(3) 0.2553(3) 0.6632(5) 0.152(4) Uani 1 1 d . U . . .
H48 H 0.200559 0.253575 0.659061 0.182 Uiso 1 1 calc R U . . .
C49 C 0.1201(4) 0.2857(7) 0.7080(7) 0.171(5) Uani 1 1 d . U . . .
H49 H 0.128062 0.260821 0.720021 0.205 Uiso 1 1 calc R U . . .
N50 N 0.1001(3) 0.3025(5) 0.7393(6) 0.165(5) Uani 1 1 d . U . . .
N51 N 0.0969(4) 0.2790(6) 0.7921(6) 0.171(5) Uani 1 1 d . U . . .
H51 H 0.099325 0.254293 0.793192 0.206 Uiso 1 1 calc R U . . .
C52 C 0.0890(6) 0.3023(8) 0.8434(9) 0.172(5) Uani 1 1 d . U . . .
O53 O 0.0936(4) 0.2755(5) 0.8932(5) 0.193(6) Uani 1 1 d . U . . .
N54 N 0.0820(3) 0.3351(6) 0.8397(6) 0.163(5) Uani 1 1 d D U . . .
H54 H 0.079088 0.348164 0.805814 0.196 Uiso 1 1 calc R U . . .
C55 C 0.0788(4) 0.3515(6) 0.8995(7) 0.162(5) Uani 1 1 d D U . . .
H55 H 0.101312 0.345428 0.931880 0.195 Uiso 1 1 calc R U . . .
C56 C 0.0738(4) 0.3941(5) 0.8889(8) 0.161(5) Uani 1 1 d D U . . .
H56A H 0.064256 0.405218 0.923343 0.193 Uiso 1 1 calc R U . . .
H56B H 0.054390 0.398298 0.851710 0.193 Uiso 1 1 calc R U . . .
C57 C 0.1109(2) 0.4152(3) 0.8823(4) 0.134(4) Uani 1 1 d G U . . .
C58 C 0.1382(3) 0.4213(3) 0.9345(4) 0.132(4) Uani 1 1 d G U . . .
H58 H 0.133081 0.414758 0.973053 0.158 Uiso 1 1 calc R U . . .
C59 C 0.1730(2) 0.4369(3) 0.9303(5) 0.154(5) Uani 1 1 d G U . . .
H59 H 0.191591 0.440995 0.966041 0.185 Uiso 1 1 calc R U . . .
C60 C 0.1804(2) 0.4464(3) 0.8740(7) 0.166(5) Uani 1 1 d G U . . .
H60 H 0.204199 0.457025 0.871109 0.199 Uiso 1 1 calc R U . . .
C61 C 0.1532(3) 0.4403(4) 0.8217(5) 0.181(6) Uani 1 1 d G U . . .
H61 H 0.158298 0.446820 0.783189 0.217 Uiso 1 1 calc R U . . .
C62 C 0.1184(3) 0.4247(4) 0.8259(4) 0.184(6) Uani 1 1 d G U . . .
H62 H 0.099788 0.420584 0.790201 0.220 Uiso 1 1 calc R U . . .
C63 C 0.0423(5) 0.3369(7) 0.9148(9) 0.184(5) Uani 1 1 d D U . . .
O64 O 0.0461(6) 0.3330(6) 0.9792(7) 0.243(8) Uani 1 1 d . U . . .
C71 C 0.2045(5) 0.2832(4) 0.5585(6) 0.130(4) Uani 1 1 d . U . . .
H71 H 0.207031 0.256570 0.573456 0.156 Uiso 1 1 calc R U . . .
C72 C 0.1933(5) 0.2813(5) 0.4868(6) 0.149(5) Uani 1 1 d . U . . .
H72A H 0.168894 0.267894 0.474695 0.178 Uiso 1 1 calc R U . . .
H72B H 0.189996 0.307198 0.470231 0.178 Uiso 1 1 calc R U . . .
C73 C 0.2241(6) 0.2606(6) 0.4592(8) 0.170(6) Uani 1 1 d D U . . .
H73 H 0.248443 0.274780 0.470350 0.204 Uiso 1 1 calc R U . . .
C74 C 0.2110(7) 0.2606(7) 0.3872(7) 0.235(11) Uani 1 1 d D U . . .
H74A H 0.223229 0.281501 0.370072 0.353 Uiso 1 1 calc R U . . .
H74B H 0.183419 0.263688 0.376354 0.353 Uiso 1 1 calc R U . . .
H74C H 0.218143 0.236708 0.370864 0.353 Uiso 1 1 calc R U . . .
C81 C 0.29898(19) 0.30564(17) 0.6585(3) 0.106(3) Uani 1 1 d G U . . .
C82 C 0.2653(2) 0.28768(15) 0.6332(4) 0.100(3) Uani 1 1 d G U . . .
C83 C 0.24226(18) 0.30229(19) 0.5813(3) 0.107(3) Uani 1 1 d G U . . .
C84 C 0.25296(18) 0.3349(2) 0.5548(3) 0.098(3) Uani 1 1 d G U . . .
H84 H 0.237235 0.344840 0.519319 0.117 Uiso 1 1 calc R U . . .
C85 C 0.28667(18) 0.35282(15) 0.5801(3) 0.086(2) Uani 1 1 d G U . . .
C86 C 0.30968(16) 0.33821(16) 0.6320(3) 0.086(2) Uani 1 1 d G U . . .
O87 O 0.2531(3) 0.2567(2) 0.6577(4) 0.117(3) Uani 1 1 d . U . . .
H87 H 0.269099 0.250262 0.688424 0.141 Uiso 1 1 calc R U . . .
O88 O 0.3441(2) 0.35370(18) 0.6589(3) 0.0883(18) Uani 1 1 d . U . . .
H88 H 0.343614 0.377089 0.653013 0.106 Uiso 1 1 calc R U . . .
C89 C 0.3250(4) 0.2912(4) 0.7111(7) 0.116(3) Uani 1 1 d . U . . .
H89 H 0.350544 0.299445 0.719133 0.139 Uiso 1 1 calc R U . . .
N90 N 0.3133(3) 0.2661(3) 0.7493(6) 0.111(3) Uani 1 1 d . U . . .
N91 N 0.3430(3) 0.2569(2) 0.7959(5) 0.100(2) Uani 1 1 d . U . . .
H91 H 0.366840 0.257586 0.792078 0.120 Uiso 1 1 calc R U . . .
C92 C 0.3314(4) 0.2461(3) 0.8518(8) 0.104(3) Uani 1 1 d . U . . .
O93 O 0.3574(3) 0.24453(17) 0.8939(4) 0.096(2) Uani 1 1 d . U . . .
N94 N 0.2940(3) 0.2413(3) 0.8508(5) 0.106(3) Uani 1 1 d . U . . .
H94 H 0.276409 0.243802 0.817751 0.127 Uiso 1 1 calc R U . . .
C95 C 0.2857(4) 0.2316(3) 0.9106(6) 0.108(3) Uani 1 1 d . U . . .
H95 H 0.296730 0.250561 0.942149 0.130 Uiso 1 1 calc R U . . .
C96 C 0.2410(4) 0.2308(4) 0.9001(7) 0.119(3) Uani 1 1 d . U . . .
H96A H 0.231056 0.215855 0.863192 0.142 Uiso 1 1 calc R U . . .
H96B H 0.233461 0.217964 0.934899 0.142 Uiso 1 1 calc R U . . .
C97 C 0.2230(3) 0.2705(2) 0.8929(5) 0.129(3) Uani 1 1 d G U . . .
C98 C 0.2243(3) 0.2928(3) 0.9441(4) 0.134(4) Uani 1 1 d G U . . .
H98 H 0.237015 0.283990 0.982685 0.161 Uiso 1 1 calc R U . . .
C99 C 0.2068(3) 0.3279(3) 0.9388(5) 0.136(4) Uani 1 1 d G U . . .
H99 H 0.207690 0.343121 0.973833 0.163 Uiso 1 1 calc R U . . .
C100 C 0.1882(2) 0.3407(2) 0.8824(6) 0.141(4) Uani 1 1 d G U . . .
H100 H 0.176271 0.364748 0.878791 0.170 Uiso 1 1 calc R U . . .
C101 C 0.1869(2) 0.3185(3) 0.8312(5) 0.146(5) Uani 1 1 d G U . . .
H101 H 0.174179 0.327243 0.792601 0.175 Uiso 1 1 calc R U . . .
C102 C 0.2044(3) 0.2833(3) 0.8364(4) 0.143(4) Uani 1 1 d G U . . .
H102 H 0.203504 0.268111 0.801452 0.171 Uiso 1 1 calc R U . . .
C103 C 0.3008(4) 0.1902(3) 0.9291(9) 0.117(3) Uani 1 1 d . U . . .
O104 O 0.3097(3) 0.1837(2) 0.9827(6) 0.136(3) Uani 1 1 d . U . . .
N105 N 0.2925(4) 0.1659(3) 0.8812(6) 0.138(4) Uani 1 1 d . U . . .
H105 H 0.285599 0.174163 0.843740 0.166 Uiso 1 1 calc R U . . .
C106 C 0.2956(6) 0.1235(4) 0.8959(8) 0.156(5) Uani 1 1 d D U . . .
H106 H 0.312414 0.120338 0.936692 0.187 Uiso 1 1 calc R U . . .
C107 C 0.3128(9) 0.1026(4) 0.8512(11) 0.216(10) Uani 1 1 d . U . . .
H10A H 0.327833 0.119987 0.831634 0.324 Uiso 1 1 calc R U . . .
H10B H 0.292800 0.091401 0.820372 0.324 Uiso 1 1 calc R U . . .
H10C H 0.329255 0.082637 0.871919 0.324 Uiso 1 1 calc R U . . .
C108 C 0.2544(5) 0.1145(3) 0.9020(7) 0.148(5) Uani 1 1 d D U . . .
O109 O 0.2278(5) 0.1132(4) 0.8605(7) 0.213(7) Uani 1 1 d D U . . .
N110 N 0.2477(4) 0.1115(3) 0.9575(6) 0.134(4) Uani 1 1 d D U . . .
H11A H 0.224380 0.108750 0.962972 0.161 Uiso 1 1 calc R U . . .
H11B H 0.266607 0.112366 0.989065 0.161 Uiso 1 1 calc R U . . .
C111 C 0.3011(3) 0.3887(3) 0.5499(5) 0.089(2) Uani 1 1 d . U . . .
H111 H 0.329184 0.390148 0.563449 0.106 Uiso 1 1 calc R U . . .
C112 C 0.2919(2) 0.3869(3) 0.4811(4) 0.074(2) Uani 1 1 d . U . . .
H11C H 0.264117 0.387493 0.467029 0.089 Uiso 1 1 calc R U . . .
H11D H 0.301286 0.362744 0.467812 0.089 Uiso 1 1 calc R U . . .
C113 C 0.3094(3) 0.4194(3) 0.4513(5) 0.083(2) Uani 1 1 d . U . . .
H113 H 0.294330 0.442478 0.455804 0.100 Uiso 1 1 calc R U . . .
C114 C 0.3045(4) 0.4116(3) 0.3820(6) 0.109(4) Uani 1 1 d . U . . .
H11E H 0.316819 0.387720 0.375679 0.163 Uiso 1 1 calc R U . . .
H11F H 0.316048 0.432107 0.362845 0.163 Uiso 1 1 calc R U . . .
H11G H 0.277466 0.410039 0.363806 0.163 Uiso 1 1 calc R U . . .
C115 C 0.3478(3) 0.4287(4) 0.4727(6) 0.107(3) Uani 1 1 d . U . . .
H11H H 0.352040 0.433983 0.516344 0.161 Uiso 1 1 calc R U . . .
H11I H 0.354274 0.451007 0.451257 0.161 Uiso 1 1 calc R U . . .
H11J H 0.363794 0.407491 0.465552 0.161 Uiso 1 1 calc R U . . .
C121 C 0.28965(17) 0.47586(19) 0.6469(3) 0.096(3) Uani 1 1 d G U . . .
C122 C 0.30397(15) 0.44349(19) 0.6249(3) 0.087(3) Uani 1 1 d G U . . .
C123 C 0.28298(18) 0.42480(17) 0.5751(3) 0.094(3) Uani 1 1 d G U . . .
C124 C 0.24766(17) 0.4385(2) 0.5472(3) 0.092(3) Uani 1 1 d G U . . .
H124 H 0.233316 0.425705 0.513086 0.111 Uiso 1 1 calc R U . . .
C125 C 0.23334(16) 0.4709(2) 0.5691(3) 0.108(3) Uani 1 1 d G U . . .
C126 C 0.25433(19) 0.48954(18) 0.6190(4) 0.100(3) Uani 1 1 d G U . . .
O127 O 0.33856(15) 0.42931(16) 0.6517(3) 0.0793(17) Uani 1 1 d . U . . .
H127 H 0.348211 0.442995 0.681230 0.095 Uiso 1 1 calc R U . . .
O128 O 0.2433(2) 0.5233(3) 0.6436(5) 0.130(3) Uani 1 1 d . U . . .
H128 H 0.219559 0.524198 0.638186 0.156 Uiso 1 1 calc R U . . .
C129 C 0.3125(3) 0.4966(3) 0.6992(6) 0.088(2) Uani 1 1 d . U . . .
H129 H 0.305570 0.521751 0.706533 0.106 Uiso 1 1 calc R U . . .
N130 N 0.3403(3) 0.4825(2) 0.7337(5) 0.089(2) Uani 1 1 d . U . . .
N131 N 0.3568(2) 0.5060(2) 0.7818(5) 0.086(2) Uani 1 1 d . U . . .
H131 H 0.355274 0.530622 0.777081 0.103 Uiso 1 1 calc R U . . .
C132 C 0.3748(2) 0.4915(3) 0.8350(6) 0.082(2) Uani 1 1 d . U . . .
O133 O 0.38537(16) 0.51397(18) 0.8787(3) 0.0803(17) Uani 1 1 d . U . . .
N134 N 0.3809(2) 0.4556(2) 0.8397(5) 0.092(2) Uani 1 1 d . U . . .
H134 H 0.371649 0.440814 0.808880 0.111 Uiso 1 1 calc R U . . .
C135 C 0.4037(2) 0.4386(3) 0.8970(5) 0.074(2) Uani 1 1 d . U . . .
H135 H 0.391568 0.445527 0.931791 0.088 Uiso 1 1 calc R U . . .
C136 C 0.4033(2) 0.3961(3) 0.8907(5) 0.082(3) Uani 1 1 d . U . . .
H13A H 0.421055 0.385457 0.926055 0.099 Uiso 1 1 calc R U . . .
H13B H 0.413182 0.389582 0.853976 0.099 Uiso 1 1 calc R U . . .
C137 C 0.36389(15) 0.3765(2) 0.8862(3) 0.090(3) Uani 1 1 d G U . . .
C138 C 0.3433(2) 0.3653(2) 0.8301(3) 0.106(3) Uani 1 1 d G U . . .
H138 H 0.353586 0.368613 0.794654 0.128 Uiso 1 1 calc R U . . .
C139 C 0.3078(2) 0.3491(2) 0.8257(4) 0.128(4) Uani 1 1 d G U . . .
H139 H 0.293723 0.341421 0.787292 0.153 Uiso 1 1 calc R U . . .
C140 C 0.29277(17) 0.3442(2) 0.8775(4) 0.127(4) Uani 1 1 d G U . . .
H140 H 0.268464 0.333175 0.874513 0.152 Uiso 1 1 calc R U . . .
C141 C 0.3133(2) 0.3555(2) 0.9337(4) 0.116(4) Uani 1 1 d G U . . .
H141 H 0.303068 0.352121 0.969098 0.139 Uiso 1 1 calc R U . . .
C142 C 0.34888(19) 0.3716(2) 0.9381(3) 0.109(3) Uani 1 1 d G U . . .
H142 H 0.362932 0.379314 0.976461 0.130 Uiso 1 1 calc R U . . .
C143 C 0.4427(3) 0.4513(3) 0.9102(8) 0.096(3) Uani 1 1 d . U . . .
O144 O 0.4581(2) 0.45894(18) 0.9611(5) 0.107(2) Uani 1 1 d . U . . .
N145 N 0.4600(2) 0.4505(2) 0.8610(6) 0.102(3) Uani 1 1 d . U . . .
H145 H 0.446117 0.449820 0.824120 0.123 Uiso 1 1 calc R U . . .
C146 C 0.5022(3) 0.4510(3) 0.8697(8) 0.113(3) Uani 1 1 d . U . . .
H146 H 0.512434 0.465938 0.907015 0.136 Uiso 1 1 calc R U . . .
C147 C 0.5162(4) 0.4685(4) 0.8171(7) 0.122(4) Uani 1 1 d . U . . .
H14A H 0.543869 0.466567 0.824123 0.182 Uiso 1 1 calc R U . . .
H14B H 0.508829 0.495141 0.813520 0.182 Uiso 1 1 calc R U . . .
H14C H 0.505104 0.455286 0.779528 0.182 Uiso 1 1 calc R U . . .
C148 C 0.5142(3) 0.4089(4) 0.8824(8) 0.097(3) Uani 1 1 d . U . . .
O149 O 0.5095(2) 0.3861(2) 0.8445(5) 0.100(2) Uani 1 1 d . U . . .
N150 N 0.5298(2) 0.4007(2) 0.9433(5) 0.091(2) Uani 1 1 d . U . . .
H15A H 0.536523 0.377504 0.954267 0.109 Uiso 1 1 calc R U . . .
H15B H 0.532904 0.418848 0.970621 0.109 Uiso 1 1 calc R U . . .
C151 C 0.1941(3) 0.4877(4) 0.5393(6) 0.109(3) Uani 1 1 d . U . . .
H151 H 0.193942 0.515089 0.549570 0.131 Uiso 1 1 calc R U . . .
C152 C 0.1864(3) 0.4834(4) 0.4676(6) 0.104(3) Uani 1 1 d . U . . .
H15C H 0.206513 0.496496 0.451336 0.125 Uiso 1 1 calc R U . . .
H15D H 0.186975 0.456375 0.456669 0.125 Uiso 1 1 calc R U . . .
C153 C 0.1485(3) 0.4999(4) 0.4399(8) 0.131(4) Uani 1 1 d D U . . .
H153 H 0.127564 0.486655 0.454528 0.157 Uiso 1 1 calc R U . . .
C154 C 0.1428(7) 0.4989(9) 0.3708(10) 0.225(12) Uani 1 1 d . U . . .
H15E H 0.139888 0.472760 0.356701 0.337 Uiso 1 1 calc R U . . .
H15F H 0.164741 0.510237 0.358084 0.337 Uiso 1 1 calc R U . . .
H15G H 0.119950 0.513219 0.353172 0.337 Uiso 1 1 calc R U . . .
C155 C 0.1501(8) 0.5418(5) 0.4567(11) 0.227(12) Uani 1 1 d D U . . .
H15H H 0.125413 0.553360 0.441258 0.341 Uiso 1 1 calc R U . . .
H15I H 0.169445 0.554325 0.438756 0.341 Uiso 1 1 calc R U . . .
H15J H 0.156494 0.544401 0.500981 0.341 Uiso 1 1 calc R U . . .
C161 C 0.35195(17) 0.48617(15) 1.1017(3) 0.072(2) Uani 1 1 d G U . . .
C162 C 0.32422(16) 0.50290(14) 1.1278(3) 0.083(2) Uani 1 1 d G U . . .
C163 C 0.31455(16) 0.48709(16) 1.1792(3) 0.091(3) Uani 1 1 d G U . . .
C164 C 0.33262(18) 0.45455(16) 1.2045(3) 0.079(2) Uani 1 1 d G U . . .
H164 H 0.326008 0.443748 1.239587 0.095 Uiso 1 1 calc R U . . .
C165 C 0.36035(17) 0.43782(14) 1.1783(3) 0.081(2) Uani 1 1 d G U . . .
C166 C 0.37002(16) 0.45363(15) 1.1270(3) 0.079(2) Uani 1 1 d G U . . .
O167 O 0.3069(2) 0.53521(16) 1.1032(4) 0.093(2) Uani 1 1 d . U . . .
H167 H 0.316008 0.541586 1.073044 0.112 Uiso 1 1 calc R U . . .
O168 O 0.39741(18) 0.43932(18) 1.1009(4) 0.0905(19) Uani 1 1 d . U . . .
H168 H 0.398809 0.415921 1.106557 0.109 Uiso 1 1 calc R U . . .
C169 C 0.3625(3) 0.5011(3) 1.0461(5) 0.086(2) Uani 1 1 d . U . . .
H169 H 0.381089 0.489103 1.027993 0.104 Uiso 1 1 calc R U . . .
N170 N 0.3453(3) 0.5313(3) 1.0233(4) 0.092(2) Uani 1 1 d . U . . .
N171 N 0.3538(2) 0.5454(2) 0.9717(4) 0.084(2) Uani 1 1 d . U . . .
H171 H 0.372318 0.535655 0.956352 0.101 Uiso 1 1 calc R U . . .
C172 C 0.3323(4) 0.5760(4) 0.9430(6) 0.105(3) Uani 1 1 d . U . . .
O173 O 0.3126(3) 0.5948(2) 0.9711(4) 0.119(3) Uani 1 1 d . U . . .
N174 N 0.3380(4) 0.5814(3) 0.8889(5) 0.117(3) Uani 1 1 d D U . . .
H174 H 0.347743 0.563127 0.870602 0.140 Uiso 1 1 calc R U . . .
C175 C 0.3281(4) 0.6193(4) 0.8551(6) 0.126(3) Uani 1 1 d D U . . .
H175 H 0.309010 0.633280 0.873342 0.152 Uiso 1 1 calc R U . . .
C176 C 0.3615(5) 0.6481(6) 0.8445(8) 0.163(5) Uani 1 1 d D U . . .
H17A H 0.371073 0.639406 0.808501 0.196 Uiso 1 1 calc R U . . .
H17B H 0.350185 0.673311 0.834891 0.196 Uiso 1 1 calc R U . . .
C177 C 0.3931(3) 0.6520(4) 0.8938(6) 0.165(5) Uani 1 1 d DG U . . .
C178 C 0.3919(4) 0.6855(4) 0.9255(8) 0.218(8) Uani 1 1 d G U . . .
H178 H 0.371617 0.702670 0.913089 0.262 Uiso 1 1 calc R U . . .
C179 C 0.4203(5) 0.6938(5) 0.9752(9) 0.246(9) Uani 1 1 d G U . . .
H179 H 0.419471 0.716642 0.996844 0.295 Uiso 1 1 calc R U . . .
C180 C 0.4499(4) 0.6686(6) 0.9933(8) 0.273(10) Uani 1 1 d G U . . .
H180 H 0.469332 0.674234 1.027351 0.327 Uiso 1 1 calc R U . . .
C181 C 0.4511(4) 0.6351(5) 0.9617(9) 0.224(8) Uani 1 1 d G U . . .
H181 H 0.471339 0.617853 0.974101 0.269 Uiso 1 1 calc R U . . .
C182 C 0.4227(4) 0.6268(4) 0.9120(8) 0.209(7) Uani 1 1 d G U . . .
H182 H 0.423486 0.603880 0.890345 0.251 Uiso 1 1 calc R U . . .
C183 C 0.3097(3) 0.6053(3) 0.7913(5) 0.101(3) Uani 1 1 d D U . . .
O184 O 0.3245(2) 0.58120(19) 0.7640(4) 0.095(2) Uani 1 1 d D U . . .
N185 N 0.2759(3) 0.6229(3) 0.7645(6) 0.126(3) Uani 1 1 d . U . . .
H185 H 0.264051 0.636765 0.787309 0.151 Uiso 1 1 calc R U . . .
C186 C 0.2590(4) 0.6189(3) 0.6986(6) 0.107(3) Uani 1 1 d . U . . .
H186 H 0.272664 0.598085 0.681967 0.128 Uiso 1 1 calc R U . . .
C187 C 0.2675(5) 0.6546(5) 0.6697(8) 0.143(5) Uani 1 1 d . U . . .
H18A H 0.287667 0.650284 0.647092 0.215 Uiso 1 1 calc R U . . .
H18B H 0.275650 0.673659 0.701104 0.215 Uiso 1 1 calc R U . . .
H18C H 0.244682 0.663425 0.641856 0.215 Uiso 1 1 calc R U . . .
C188 C 0.2194(4) 0.6081(5) 0.6909(6) 0.121(4) Uani 1 1 d . U . . .
O189 O 0.2031(3) 0.5950(3) 0.7307(5) 0.142(3) Uani 1 1 d . U . . .
N190 N 0.1988(5) 0.6050(7) 0.6327(8) 0.217(9) Uani 1 1 d . U . . .
H19A H 0.176237 0.594493 0.626136 0.261 Uiso 1 1 calc R U . . .
H19B H 0.208190 0.613481 0.602067 0.261 Uiso 1 1 calc R U . . .
C191 C 0.3818(3) 0.4028(3) 1.2096(5) 0.079(2) Uani 1 1 d D U . . .
H191 H 0.406858 0.401728 1.196981 0.095 Uiso 1 1 calc R U . . .
C192 C 0.3898(3) 0.4042(3) 1.2808(5) 0.083(2) Uani 1 1 d D U . . .
H19C H 0.366100 0.409805 1.294817 0.100 Uiso 1 1 calc R U . . .
H19D H 0.399194 0.379306 1.297354 0.100 Uiso 1 1 calc R U . . .
C193 C 0.4199(4) 0.4350(4) 1.3043(7) 0.131(4) Uani 1 1 d D U . . .
H193 H 0.415459 0.457062 1.276058 0.157 Uiso 1 1 calc R U . . .
C194 C 0.4573(4) 0.4204(6) 1.3052(10) 0.164(6) Uani 1 1 d . U . . .
H19E H 0.455594 0.393529 1.295117 0.246 Uiso 1 1 calc R U . . .
H19F H 0.472943 0.423828 1.345780 0.246 Uiso 1 1 calc R U . . .
H19G H 0.468678 0.433967 1.275405 0.246 Uiso 1 1 calc R U . . .
C195 C 0.4160(5) 0.4482(8) 1.3679(8) 0.195(10) Uani 1 1 d D U . . .
H19H H 0.389356 0.453672 1.367978 0.293 Uiso 1 1 calc R U . . .
H19I H 0.431119 0.471046 1.378757 0.293 Uiso 1 1 calc R U . . .
H19J H 0.424996 0.428324 1.397502 0.293 Uiso 1 1 calc R U . . .
C201 C 0.35101(17) 0.31480(16) 1.1129(3) 0.081(2) Uani 1 1 d G U . . .
C202 C 0.36957(15) 0.34758(16) 1.1360(3) 0.083(2) Uani 1 1 d G U . . .
C203 C 0.35937(16) 0.36569(14) 1.1852(3) 0.079(2) Uani 1 1 d G U . . .
C204 C 0.33061(16) 0.35101(15) 1.2112(3) 0.073(2) Uani 1 1 d G U . . .
H204 H 0.323644 0.363378 1.244841 0.088 Uiso 1 1 calc R U . . .
C205 C 0.31206(15) 0.31822(15) 1.1881(3) 0.078(2) Uani 1 1 d G U . . .
C206 C 0.32226(17) 0.30012(14) 1.1390(3) 0.084(3) Uani 1 1 d G U . . .
O207 O 0.39854(18) 0.36349(16) 1.1131(4) 0.0862(19) Uani 1 1 d . U . . .
H207 H 0.402518 0.350599 1.083727 0.103 Uiso 1 1 calc R U . . .
O208 O 0.3058(2) 0.26712(18) 1.1134(4) 0.093(2) Uani 1 1 d . U . . .
H208 H 0.283246 0.266089 1.117748 0.112 Uiso 1 1 calc R U . . .
C209 C 0.3611(3) 0.2946(3) 1.0582(5) 0.087(3) Uani 1 1 d . U . . .
H209 H 0.346784 0.273940 1.038925 0.104 Uiso 1 1 calc R U . . .
N210 N 0.3902(2) 0.3077(2) 1.0403(4) 0.081(2) Uani 1 1 d . U . . .
N211 N 0.3974(2) 0.2899(2) 0.9885(4) 0.082(2) Uani 1 1 d . U . . .
H211 H 0.384324 0.270622 0.970721 0.098 Uiso 1 1 calc R U . . .
C212 C 0.4284(3) 0.3064(3) 0.9678(6) 0.087(3) Uani 1 1 d . U . . .
O213 O 0.4489(2) 0.33090(19) 0.9922(3) 0.0873(18) Uani 1 1 d . U . . .
N214 N 0.4301(2) 0.2903(2) 0.9141(5) 0.090(2) Uani 1 1 d . U . . .
H214 H 0.414559 0.271622 0.901315 0.108 Uiso 1 1 calc R U . . .
C215 C 0.4578(4) 0.3029(3) 0.8740(7) 0.108(3) Uani 1 1 d . U . . .
H215 H 0.470895 0.326656 0.890601 0.129 Uiso 1 1 calc R U . . .
C216 C 0.4879(5) 0.2685(5) 0.8819(8) 0.134(4) Uani 1 1 d . U . . .
H21A H 0.505093 0.270983 0.921988 0.160 Uiso 1 1 calc R U . . .
H21B H 0.473877 0.244513 0.882170 0.160 Uiso 1 1 calc R U . . .
C217 C 0.5118(3) 0.2660(2) 0.8335(4) 0.116(3) Uani 1 1 d G U . . .
C218 C 0.5078(3) 0.2364(2) 0.7923(5) 0.143(5) Uani 1 1 d G U . . .
H218 H 0.490876 0.216245 0.795457 0.171 Uiso 1 1 calc R U . . .
C219 C 0.5285(3) 0.2362(3) 0.7464(5) 0.157(5) Uani 1 1 d G U . . .
H219 H 0.525770 0.215911 0.718184 0.188 Uiso 1 1 calc R U . . .
C220 C 0.5532(3) 0.2656(3) 0.7417(4) 0.137(4) Uani 1 1 d G U . . .
H220 H 0.567385 0.265433 0.710348 0.165 Uiso 1 1 calc R U . . .
C221 C 0.5572(2) 0.2952(2) 0.7830(5) 0.124(4) Uani 1 1 d G U . . .
H221 H 0.574106 0.315289 0.779786 0.149 Uiso 1 1 calc R U . . .
C222 C 0.5365(2) 0.2954(2) 0.8289(4) 0.111(3) Uani 1 1 d G U . . .
H222 H 0.539212 0.315623 0.857060 0.134 Uiso 1 1 calc R U . . .
C223 C 0.4396(3) 0.3086(4) 0.8116(6) 0.101(3) Uani 1 1 d . U . . .
O224 O 0.4141(2) 0.2861(2) 0.7863(4) 0.097(2) Uani 1 1 d . U . . .
N225 N 0.4496(2) 0.3393(2) 0.7865(5) 0.094(2) Uani 1 1 d . U . . .
H225 H 0.464605 0.355412 0.809430 0.112 Uiso 1 1 calc R U . . .
C226 C 0.4362(3) 0.3483(3) 0.7184(5) 0.089(3) Uani 1 1 d . U . . .
H226 H 0.412211 0.334311 0.702822 0.106 Uiso 1 1 calc R U . . .
C227 C 0.4674(4) 0.3324(4) 0.6882(6) 0.125(5) Uani 1 1 d . U . . .
H22A H 0.461186 0.306352 0.675403 0.188 Uiso 1 1 calc R U . . .
H22B H 0.491612 0.332841 0.717249 0.188 Uiso 1 1 calc R U . . .
H22C H 0.469378 0.347724 0.652768 0.188 Uiso 1 1 calc R U . . .
C228 C 0.4286(4) 0.3878(3) 0.7137(7) 0.106(3) Uani 1 1 d . U . . .
O229 O 0.4177(2) 0.4074(2) 0.7511(4) 0.105(2) Uani 1 1 d . U . . .
N230 N 0.4284(4) 0.4028(3) 0.6584(7) 0.163(6) Uani 1 1 d . U . . .
H23A H 0.420539 0.426149 0.650570 0.195 Uiso 1 1 calc R U . . .
H23B H 0.436043 0.389375 0.630346 0.195 Uiso 1 1 calc R U . . .
C231 C 0.2785(3) 0.3018(3) 1.2155(5) 0.080(2) Uani 1 1 d . U . . .
H231 H 0.276390 0.274540 1.204071 0.096 Uiso 1 1 calc R U . . .
C232 C 0.2883(3) 0.3033(3) 1.2877(5) 0.088(2) Uani 1 1 d . U . . .
H23C H 0.291528 0.330042 1.300038 0.106 Uiso 1 1 calc R U . . .
H23D H 0.266140 0.293576 1.302745 0.106 Uiso 1 1 calc R U . . .
C233 C 0.3226(4) 0.2821(4) 1.3199(7) 0.123(4) Uani 1 1 d . U . . .
H233 H 0.344203 0.288419 1.299841 0.147 Uiso 1 1 calc R U . . .
C234 C 0.3183(10) 0.2394(5) 1.3197(9) 0.219(11) Uani 1 1 d . U . . .
H23E H 0.336071 0.228004 1.297168 0.328 Uiso 1 1 calc R U . . .
H23F H 0.292328 0.232620 1.300120 0.328 Uiso 1 1 calc R U . . .
H23G H 0.323551 0.229987 1.361478 0.328 Uiso 1 1 calc R U . . .
C235 C 0.3334(7) 0.2950(6) 1.3875(8) 0.169(7) Uani 1 1 d . U . . .
H23H H 0.329399 0.274099 1.414047 0.253 Uiso 1 1 calc R U . . .
H23I H 0.317476 0.316384 1.394037 0.253 Uiso 1 1 calc R U . . .
H23J H 0.360048 0.302583 1.396912 0.253 Uiso 1 1 calc R U . . .
C241 C 0.18332(15) 0.31628(19) 1.1129(3) 0.104(3) Uani 1 1 d G U . . .
C242 C 0.21811(16) 0.30103(15) 1.1399(3) 0.082(2) Uani 1 1 d G U . . .
C243 C 0.24089(14) 0.31950(17) 1.1883(3) 0.081(2) Uani 1 1 d G U . . .
C244 C 0.22889(17) 0.35322(18) 1.2096(3) 0.092(3) Uani 1 1 d G U . . .
H244 H 0.244457 0.365844 1.242712 0.110 Uiso 1 1 calc R U . . .
C245 C 0.19410(18) 0.36847(15) 1.1826(3) 0.092(2) Uani 1 1 d G U . . .
C246 C 0.17132(14) 0.35000(19) 1.1342(3) 0.097(3) Uani 1 1 d G U . . .
O247 O 0.23045(19) 0.26762(18) 1.1211(3) 0.089(2) Uani 1 1 d . U . . .
H247 H 0.214406 0.259296 1.091772 0.107 Uiso 1 1 calc R U . . .
O248 O 0.1373(2) 0.3632(2) 1.1059(4) 0.108(2) Uani 1 1 d . U . . .
H248 H 0.137335 0.386857 1.107565 0.129 Uiso 1 1 calc R U . . .
C249 C 0.1589(3) 0.2999(4) 1.0574(6) 0.103(3) Uani 1 1 d . U . . .
H249 H 0.137469 0.312377 1.034426 0.123 Uiso 1 1 calc R U . . .
N250 N 0.1708(3) 0.2651(3) 1.0432(5) 0.114(3) Uani 1 1 d . U . . .
N251 N 0.1457(4) 0.2523(4) 0.9887(6) 0.139(4) Uani 1 1 d . U . . .
H251 H 0.124458 0.262920 0.970038 0.166 Uiso 1 1 calc R U . . .
C252 C 0.1634(5) 0.2177(5) 0.9710(9) 0.134(5) Uani 1 1 d . U . . .
O253 O 0.1894(5) 0.1987(3) 1.0015(7) 0.155(4) Uani 1 1 d . U . . .
N254 N 0.1403(5) 0.2082(4) 0.9138(7) 0.163(5) Uani 1 1 d . U . . .
H254 H 0.122001 0.223971 0.898346 0.196 Uiso 1 1 calc R U . . .
C255 C 0.1445(6) 0.1752(4) 0.8798(7) 0.187(6) Uani 1 1 d D U . . .
H255 H 0.167248 0.160058 0.898512 0.224 Uiso 1 1 calc R U . . .
C256 C 0.1056(7) 0.1533(6) 0.8799(9) 0.211(7) Uani 1 1 d D U . . .
H25A H 0.106743 0.141517 0.920110 0.253 Uiso 1 1 calc R U . . .
H25B H 0.084489 0.171698 0.873348 0.253 Uiso 1 1 calc R U . . .
C257 C 0.0974(5) 0.1231(4) 0.8314(7) 0.214(7) Uani 1 1 d DG U . . .
C258 C 0.1214(5) 0.0923(5) 0.8333(10) 0.291(11) Uani 1 1 d DG U . . .
H258 H 0.143473 0.090492 0.864303 0.349 Uiso 1 1 calc R U . . .
C259 C 0.1131(6) 0.0641(5) 0.7898(11) 0.315(13) Uani 1 1 d G U . . .
H259 H 0.129514 0.043003 0.791053 0.378 Uiso 1 1 calc R U . . .
C260 C 0.0809(6) 0.0667(4) 0.7443(9) 0.303(13) Uani 1 1 d G U . . .
H260 H 0.075188 0.047433 0.714602 0.363 Uiso 1 1 calc R U . . .
C261 C 0.0569(6) 0.0976(5) 0.7424(10) 0.295(12) Uani 1 1 d G U . . .
H261 H 0.034822 0.099353 0.711401 0.354 Uiso 1 1 calc R U . . .
C262 C 0.0652(5) 0.1258(4) 0.7860(10) 0.262(10) Uani 1 1 d DG U . . .
H262 H 0.048781 0.146842 0.784650 0.314 Uiso 1 1 calc R U . . .
C263 C 0.1444(9) 0.1859(7) 0.8141(10) 0.194(7) Uani 1 1 d D U . . .
O264 O 0.1231(5) 0.2072(5) 0.7868(7) 0.211(7) Uani 1 1 d D U . . .
N265 N 0.1736(5) 0.1680(5) 0.7930(7) 0.198(6) Uani 1 1 d D U . . .
H265 H 0.191443 0.155203 0.817210 0.238 Uiso 1 1 calc R U . . .
C266 C 0.1727(6) 0.1722(6) 0.7236(8) 0.176(6) Uani 1 1 d . U . . .
H266 H 0.159272 0.195979 0.708178 0.212 Uiso 1 1 calc R U . . .
C267 C 0.1521(8) 0.1374(9) 0.6889(10) 0.232(13) Uani 1 1 d . U . . .
H26A H 0.161225 0.133575 0.651101 0.349 Uiso 1 1 calc R U . . .
H26B H 0.124740 0.142067 0.679409 0.349 Uiso 1 1 calc R U . . .
H26C H 0.157344 0.114885 0.714334 0.349 Uiso 1 1 calc R U . . .
C268 C 0.2177(6) 0.1765(5) 0.7245(8) 0.148(5) Uani 1 1 d . U . . .
O269 O 0.2419(4) 0.1894(3) 0.7613(5) 0.157(5) Uani 1 1 d . U . . .
N270 N 0.2255(4) 0.1686(3) 0.6679(6) 0.136(4) Uani 1 1 d . U . . .
H27D H 0.248183 0.173285 0.660658 0.164 Uiso 1 1 calc R U . . .
H27E H 0.207908 0.158868 0.639329 0.164 Uiso 1 1 calc R U . . .
C271 C 0.1809(3) 0.4050(3) 1.2103(5) 0.092(3) Uani 1 1 d . U . . .
H271 H 0.152713 0.404948 1.197719 0.111 Uiso 1 1 calc R U . . .
C272 C 0.1889(3) 0.4064(4) 1.2806(6) 0.101(3) Uani 1 1 d . U . . .
H27F H 0.216621 0.406547 1.295305 0.122 Uiso 1 1 calc R U . . .
H27G H 0.179040 0.430670 1.292881 0.122 Uiso 1 1 calc R U . . .
C273 C 0.1726(4) 0.3754(3) 1.3123(6) 0.103(3) Uani 1 1 d . U . . .
H273 H 0.189908 0.353986 1.308147 0.124 Uiso 1 1 calc R U . . .
C274 C 0.1346(6) 0.3600(7) 1.2804(10) 0.191(9) Uani 1 1 d . U . . .
H27H H 0.123496 0.345114 1.309040 0.287 Uiso 1 1 calc R U . . .
H27I H 0.138146 0.344055 1.246412 0.287 Uiso 1 1 calc R U . . .
H27J H 0.117731 0.381014 1.265082 0.287 Uiso 1 1 calc R U . . .
C275 C 0.1805(5) 0.3813(4) 1.3787(7) 0.130(4) Uani 1 1 d . U . . .
H27K H 0.202449 0.397997 1.390129 0.195 Uiso 1 1 calc R U . . .
H27L H 0.185962 0.356999 1.399320 0.195 Uiso 1 1 calc R U . . .
H27M H 0.158441 0.392820 1.390743 0.195 Uiso 1 1 calc R U . . .
C281 C 0.18583(17) 0.48660(18) 1.0998(3) 0.084(2) Uani 1 1 d G U . . .
C282 C 0.17229(15) 0.45629(19) 1.1283(3) 0.093(3) Uani 1 1 d G U . . .
C283 C 0.19415(18) 0.44107(16) 1.1807(3) 0.090(2) Uani 1 1 d G U . . .
C284 C 0.22956(17) 0.45617(17) 1.2046(3) 0.085(2) Uani 1 1 d G U . . .
H284 H 0.244504 0.445776 1.240418 0.102 Uiso 1 1 calc R U . . .
C285 C 0.24310(14) 0.48649(17) 1.1761(3) 0.080(2) Uani 1 1 d G U . . .
C286 C 0.22123(18) 0.50170(15) 1.1236(3) 0.092(3) Uani 1 1 d G U . . .
O287 O 0.1368(2) 0.4400(2) 1.1078(4) 0.099(2) Uani 1 1 d . U . . .
H287 H 0.125881 0.451081 1.076051 0.119 Uiso 1 1 calc R U . . .
O288 O 0.22996(19) 0.53057(19) 1.0933(4) 0.0935(19) Uani 1 1 d . U . . .
H288 H 0.253582 0.531885 1.097328 0.112 Uiso 1 1 calc R U . . .
C289 C 0.1619(3) 0.5035(3) 1.0446(5) 0.092(3) Uani 1 1 d . U . . .
H289 H 0.171769 0.523036 1.023439 0.110 Uiso 1 1 calc R U . . .
N290 N 0.1285(3) 0.4919(3) 1.0256(5) 0.108(3) Uani 1 1 d . U . . .
N291 N 0.1088(3) 0.5056(3) 0.9705(5) 0.109(3) Uani 1 1 d . U . . .
H291 H 0.119031 0.521265 0.948103 0.131 Uiso 1 1 calc R U . . .
C292 C 0.0720(4) 0.4930(4) 0.9530(7) 0.105(3) Uani 1 1 d . U . . .
O293 O 0.0558(2) 0.4732(3) 0.9833(4) 0.121(3) Uani 1 1 d . U . . .
N294 N 0.0569(2) 0.5070(3) 0.8985(5) 0.112(3) Uani 1 1 d D U . . .
H294 H 0.072364 0.518394 0.878548 0.134 Uiso 1 1 calc R U . . .
C295 C 0.0169(3) 0.5053(4) 0.8687(7) 0.124(3) Uani 1 1 d D U . . .
H295 H 0.005145 0.484269 0.888118 0.149 Uiso 1 1 calc R U . . .
C296 C -0.0035(4) 0.5410(4) 0.8792(10) 0.164(5) Uani 1 1 d D U . . .
H29A H 0.011697 0.562904 0.870831 0.197 Uiso 1 1 calc R U . . .
H29B H -0.005427 0.542255 0.922510 0.197 Uiso 1 1 calc R U . . .
C297 C -0.0432(2) 0.5443(4) 0.8401(7) 0.168(6) Uani 1 1 d DG U . . .
C298 C -0.0700(4) 0.5211(4) 0.8583(6) 0.232(8) Uani 1 1 d G U . . .
H298 H -0.063020 0.505656 0.893193 0.278 Uiso 1 1 calc R U . . .
C299 C -0.1070(3) 0.5206(5) 0.8254(7) 0.203(8) Uani 1 1 d G U . . .
H299 H -0.125273 0.504794 0.837844 0.244 Uiso 1 1 calc R U . . .
C300 C -0.1172(3) 0.5433(4) 0.7744(6) 0.173(6) Uani 1 1 d G U . . .
H300 H -0.142468 0.542949 0.751895 0.208 Uiso 1 1 calc R U . . .
C301 C -0.0904(3) 0.5665(4) 0.7562(5) 0.159(5) Uani 1 1 d G U . . .
H301 H -0.097411 0.581966 0.721297 0.190 Uiso 1 1 calc R U . . .
C302 C -0.0535(3) 0.5670(3) 0.7891(7) 0.170(6) Uani 1 1 d G U . . .
H302 H -0.035158 0.582828 0.776645 0.204 Uiso 1 1 calc R U . . .
C303 C 0.0160(5) 0.4936(4) 0.8011(7) 0.136(4) Uani 1 1 d D U . . .
O304 O 0.0330(2) 0.5106(2) 0.7763(5) 0.109(2) Uani 1 1 d . U . . .
N305 N -0.0085(6) 0.4662(4) 0.7789(6) 0.208(6) Uani 1 1 d D U . . .
H305 H -0.022800 0.455736 0.801751 0.249 Uiso 1 1 calc R U . . .
C306 C -0.0110(5) 0.4537(5) 0.7139(8) 0.220(7) Uani 1 1 d D U . . .
H306 H 0.001177 0.472714 0.691038 0.264 Uiso 1 1 calc R U . . .
C307 C -0.0547(7) 0.4525(10) 0.6892(13) 0.266(12) Uani 1 1 d D U . . .
H30C H -0.067362 0.468740 0.714327 0.399 Uiso 1 1 calc R U . . .
H30D H -0.063783 0.426591 0.690766 0.399 Uiso 1 1 calc R U . . .
H30E H -0.060324 0.461535 0.647208 0.399 Uiso 1 1 calc R U . . .
C308 C 0.0064(8) 0.4156(7) 0.7102(10) 0.225(8) Uani 1 1 d D U . . .
O309 O 0.0198(5) 0.3940(7) 0.7486(10) 0.294(10) Uani 1 1 d D U . . .
N310 N 0.0028(7) 0.3977(9) 0.6547(11) 0.268(11) Uani 1 1 d D U . . .
H31A H 0.010070 0.374104 0.653022 0.321 Uiso 1 1 calc R U . . .
H31B H -0.006866 0.409859 0.621087 0.321 Uiso 1 1 calc R U . . .
C311 C 0.2809(3) 0.5054(3) 1.2063(5) 0.086(2) Uani 1 1 d . U . . .
H311 H 0.279074 0.532393 1.193339 0.103 Uiso 1 1 calc R U . . .
C312 C 0.2893(3) 0.5053(3) 1.2754(5) 0.099(3) Uani 1 1 d . U . . .
H31C H 0.314534 0.516737 1.289521 0.118 Uiso 1 1 calc R U . . .
H31D H 0.290838 0.478774 1.289255 0.118 Uiso 1 1 calc R U . . .
C313 C 0.2608(5) 0.5261(5) 1.3071(6) 0.142(5) Uani 1 1 d D U . . .
H313 H 0.234978 0.516367 1.288829 0.170 Uiso 1 1 calc R U . . .
C314 C 0.2671(7) 0.5189(6) 1.3764(8) 0.178(7) Uani 1 1 d D U . . .
H31E H 0.286602 0.499585 1.387897 0.267 Uiso 1 1 calc R U . . .
H31F H 0.243372 0.510276 1.386941 0.267 Uiso 1 1 calc R U . . .
H31G H 0.275226 0.542330 1.398286 0.267 Uiso 1 1 calc R U . . .
C315 C 0.2606(10) 0.5636(8) 1.2957(12) 0.238(12) Uani 1 1 d . U . . .
H31H H 0.261960 0.577573 1.333663 0.357 Uiso 1 1 calc R U . . .
H31I H 0.237243 0.570350 1.267236 0.357 Uiso 1 1 calc R U . . .
H31J H 0.282466 0.570074 1.277884 0.357 Uiso 1 1 calc R U . . .
N65A N 0.0039(5) 0.3547(4) 0.8620(10) 0.125(5) Uani 0.568(10) 1 d . U P A 1
H65A H 0.007272 0.363393 0.826837 0.151 Uiso 0.568(10) 1 calc R U P A 1
C66A C -0.0323(9) 0.3552(7) 0.8759(19) 0.152(7) Uani 0.568(10) 1 d . U P A 1
H66A H -0.033848 0.337006 0.909337 0.182 Uiso 0.568(10) 1 calc R U P A 1
C67A C -0.0597(6) 0.3443(7) 0.8179(16) 0.138(8) Uani 0.568(10) 1 d . U P A 1
H67A H -0.085015 0.353884 0.819543 0.207 Uiso 0.568(10) 1 calc R U P A 1
H67B H -0.060626 0.316835 0.813969 0.207 Uiso 0.568(10) 1 calc R U P A 1
H67C H -0.051248 0.355344 0.782974 0.207 Uiso 0.568(10) 1 calc R U P A 1
C68A C -0.0407(6) 0.3981(6) 0.8955(15) 0.129(6) Uani 0.568(10) 1 d . U P A 1
O69A O -0.0467(7) 0.4209(4) 0.8516(11) 0.174(9) Uani 0.568(10) 1 d . U P A 1
N70A N -0.0555(5) 0.4030(6) 0.9433(10) 0.123(6) Uani 0.568(10) 1 d . U P A 1
H70A H -0.070095 0.422581 0.945543 0.147 Uiso 0.568(10) 1 calc R U P A 1
H70B H -0.050858 0.386650 0.973290 0.147 Uiso 0.568(10) 1 calc R U P A 1
N65B N 0.0206(6) 0.3095(5) 0.8935(9) 0.085(5) Uani 0.432(10) 1 d . U P A 2
H65B H 0.023999 0.301389 0.857969 0.102 Uiso 0.432(10) 1 calc R U P A 2
C66B C -0.0096(5) 0.2883(6) 0.9172(11) 0.094(5) Uani 0.432(10) 1 d D U P A 2
H66B H -0.005871 0.289951 0.962415 0.113 Uiso 0.432(10) 1 calc R U P A 2
C68B C -0.0478(6) 0.3054(6) 0.8857(12) 0.104(7) Uani 0.432(10) 1 d D U P A 2
C67B C -0.0046(10) 0.2475(6) 0.8960(16) 0.131(11) Uani 0.432(10) 1 d . U P A 2
H67D H 0.007901 0.247924 0.861102 0.196 Uiso 0.432(10) 1 calc R U P A 2
H67E H -0.029393 0.235423 0.884408 0.196 Uiso 0.432(10) 1 calc R U P A 2
H67F H 0.011040 0.233237 0.929204 0.196 Uiso 0.432(10) 1 calc R U P A 2
C1S C 0.1949(11) 0.3963(12) 0.6910(17) 0.67(4) Uani 1 1 d D U . . .
H1S H 0.184936 0.397259 0.646263 0.807 Uiso 1 1 calc R U . . .
Cl4S Cl 0.1580(11) 0.3818(14) 0.725(4) 1.11(6) Uani 1 1 d D U . . .
O69B O -0.0675(4) 0.3233(4) 0.9160(7) 0.091(5) Uani 0.432(10) 1 d D U P A 2
N70B N -0.0642(6) 0.2963(6) 0.8294(8) 0.107(6) Uani 0.432(10) 1 d D U P A 2
H70C H -0.087785 0.302789 0.815059 0.128 Uiso 0.432(10) 1 calc R U P A 2
H70D H -0.051350 0.283706 0.806466 0.128 Uiso 0.432(10) 1 calc R U P A 2
Cl3S Cl 0.2332(8) 0.3664(10) 0.7033(13) 0.583(18) Uani 1 1 d D U . . .
O10S O 0.2801(9) 0.4071(11) 1.0648(11) 0.316(14) Uani 1 1 d D U . . .
H10S H 0.283489 0.414814 1.031004 0.379 Uiso 1 1 calc R U . . .
C9S C 0.2437(11) 0.3942(13) 1.0591(14) 0.33(2) Uani 1 1 d D U . . .
H9SA H 0.229398 0.399971 1.018271 0.500 Uiso 1 1 calc R U . . .
H9SB H 0.231651 0.406678 1.089269 0.500 Uiso 1 1 calc R U . . .
H9SC H 0.243933 0.366932 1.065639 0.500 Uiso 1 1 calc R U . . .
Cl2S Cl 0.2106(7) 0.4416(9) 0.7140(16) 0.64(2) Uani 1 1 d D U . . .
C75 C 0.2309(9) 0.2179(7) 0.4821(11) 0.233(9) Uani 1 1 d D U . . .
H75A H 0.240150 0.217601 0.526128 0.349 Uiso 1 1 calc R U . . .
H75B H 0.249644 0.206011 0.462032 0.349 Uiso 1 1 calc R U . . .
H75C H 0.207001 0.203899 0.472133 0.349 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C9 1.520(19) . ?
C2 C3 1.3900 . ?
C2 O7 1.455(14) . ?
C3 C4 1.3900 . ?
C3 C151 1.647(15) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C31 1.54(2) . ?
C6 O8 1.373(12) . ?
C9 N10 1.29(3) . ?
N10 N11 1.442(16) . ?
N11 C12 1.35(2) . ?
C12 O13 1.209(16) . ?
C12 N14 1.30(2) . ?
N14 C15 1.482(18) . ?
C15 C23 1.514(19) . ?
C15 C16 1.564(16) . ?
C16 C17 1.552(12) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 O24 1.230(19) . ?
C23 N25 1.37(2) . ?
N25 C26 1.45(2) . ?
C26 C28 1.48(3) . ?
C26 C27 1.52(3) . ?
C28 O29 1.242(19) . ?
C28 N30 1.32(2) . ?
C31 C32 1.51(2) . ?
C31 C43 1.56(2) . ?
C32 C33 1.56(2) . ?
C33 C35 1.55(3) . ?
C33 C34 1.57(2) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C49 1.438(17) . ?
C42 O47 1.388(13) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C71 1.505(17) . ?
C46 O48 1.333(17) . ?
C49 N50 1.26(2) . ?
N50 N51 1.47(2) . ?
N51 C52 1.49(3) . ?
C52 N54 1.19(3) . ?
C52 O53 1.45(3) . ?
N54 C55 1.489(16) . ?
C55 C63 1.515(16) . ?
C55 C56 1.54(2) . ?
C56 C57 1.567(16) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C63 N65B 1.28(2) . ?
C63 O64 1.44(2) . ?
C63 N65A 1.75(3) . ?
C71 C83 1.518(14) . ?
C71 C72 1.58(2) . ?
C72 C73 1.56(2) . ?
C73 C74 1.59(2) . ?
C73 C75 1.61(2) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C89 1.448(18) . ?
C82 O87 1.342(8) . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C85 C111 1.577(10) . ?
C86 O88 1.383(8) . ?
C89 N90 1.360(16) . ?
N90 N91 1.380(16) . ?
N91 C92 1.456(17) . ?
C92 O93 1.192(16) . ?
C92 N94 1.355(17) . ?
N94 C95 1.475(14) . ?
C95 C96 1.58(2) . ?
C95 C103 1.60(2) . ?
C96 C97 1.546(17) . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C103 O104 1.205(19) . ?
C103 N105 1.364(19) . ?
N105 C106 1.54(2) . ?
C106 C107 1.48(2) . ?
C106 C108 1.55(2) . ?
C108 O109 1.200(19) . ?
C108 N110 1.323(15) . ?
C111 C112 1.519(15) . ?
C111 C123 1.592(11) . ?
C112 C113 1.531(13) . ?
C113 C115 1.411(16) . ?
C113 C114 1.558(16) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 C129 1.489(13) . ?
C122 O127 1.368(7) . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C125 C151 1.558(13) . ?
C126 O128 1.411(9) . ?
C129 N130 1.244(14) . ?
N130 N131 1.401(13) . ?
N131 C132 1.346(14) . ?
C132 O133 1.263(13) . ?
C132 N134 1.294(13) . ?
N134 C135 1.509(14) . ?
C135 C143 1.451(15) . ?
C135 C136 1.513(14) . ?
C136 C137 1.569(9) . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C141 C142 1.3900 . ?
C143 O144 1.201(15) . ?
C143 N145 1.373(17) . ?
N145 C146 1.494(14) . ?
C146 C147 1.512(19) . ?
C146 C148 1.564(18) . ?
C148 O149 1.161(15) . ?
C148 N150 1.405(17) . ?
C151 C152 1.589(18) . ?
C152 C153 1.502(15) . ?
C153 C155 1.53(2) . ?
C153 C154 1.53(3) . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C161 C169 1.477(12) . ?
C162 O167 1.369(8) . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C163 C311 1.601(10) . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C165 C191 1.556(11) . ?
C166 O168 1.345(7) . ?
C169 N170 1.294(14) . ?
N170 N171 1.354(12) . ?
N171 C172 1.414(14) . ?
C172 O173 1.239(15) . ?
C172 N174 1.287(17) . ?
N174 C175 1.549(18) . ?
C175 C183 1.539(16) . ?
C175 C176 1.63(2) . ?
C176 C177 1.428(18) . ?
C177 C178 1.3900 . ?
C177 C182 1.3900 . ?
C178 C179 1.3900 . ?
C179 C180 1.3900 . ?
C180 C181 1.3900 . ?
C181 C182 1.3900 . ?
C183 O184 1.235(13) . ?
C183 N185 1.395(15) . ?
N185 C186 1.494(18) . ?
C186 C188 1.46(2) . ?
C186 C187 1.48(2) . ?
C188 O189 1.253(15) . ?
C188 N190 1.37(2) . ?
C191 C192 1.569(13) . ?
C191 C203 1.585(10) . ?
C192 C193 1.558(15) . ?
C193 C194 1.44(2) . ?
C193 C195 1.537(18) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C209 1.528(11) . ?
C202 O207 1.374(7) . ?
C202 C203 1.3900 . ?
C203 C204 1.3900 . ?
C204 C205 1.3900 . ?
C205 C206 1.3900 . ?
C205 C231 1.574(10) . ?
C206 O208 1.384(7) . ?
C209 N210 1.285(12) . ?
N210 N211 1.394(11) . ?
N211 C212 1.420(13) . ?
C212 O213 1.201(12) . ?
C212 N214 1.346(14) . ?
N214 C215 1.540(13) . ?
C215 C223 1.440(19) . ?
C215 C216 1.621(19) . ?
C216 C217 1.519(14) . ?
C217 C218 1.3900 . ?
C217 C222 1.3900 . ?
C218 C219 1.3900 . ?
C219 C220 1.3900 . ?
C220 C221 1.3900 . ?
C221 C222 1.3900 . ?
C223 O224 1.261(14) . ?
C223 N225 1.311(15) . ?
N225 C226 1.545(15) . ?
C226 C228 1.425(16) . ?
C226 C227 1.533(15) . ?
C228 O229 1.215(14) . ?
C228 N230 1.352(18) . ?
C231 C243 1.508(11) . ?
C231 C232 1.594(15) . ?
C232 C233 1.503(19) . ?
C233 C234 1.52(2) . ?
C233 C235 1.56(2) . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C241 C249 1.493(14) . ?
C242 O247 1.362(8) . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 C245 1.3900 . ?
C245 C246 1.3900 . ?
C245 C271 1.553(11) . ?
C246 O248 1.348(10) . ?
C249 N250 1.366(16) . ?
N250 N251 1.444(16) . ?
N251 C252 1.47(2) . ?
C252 O253 1.25(2) . ?
C252 N254 1.43(2) . ?
N254 C255 1.42(2) . ?
C255 C263 1.53(2) . ?
C255 C256 1.605(18) . ?
C256 C257 1.515(14) . ?
C257 C258 1.3900 . ?
C257 C262 1.3900 . ?
C258 C259 1.3900 . ?
C259 C260 1.3900 . ?
C260 C261 1.3900 . ?
C261 C262 1.3900 . ?
C263 O264 1.16(4) . ?
C263 N265 1.39(3) . ?
N265 C266 1.56(2) . ?
C266 C267 1.57(3) . ?
C266 C268 1.62(3) . ?
C268 O269 1.172(19) . ?
C268 N270 1.385(18) . ?
C271 C272 1.549(17) . ?
C271 C283 1.561(12) . ?
C272 C273 1.494(17) . ?
C273 C275 1.478(19) . ?
C273 C274 1.51(2) . ?
C281 C282 1.3900 . ?
C281 C286 1.3900 . ?
C281 C289 1.489(13) . ?
C282 C283 1.3900 . ?
C282 O287 1.395(8) . ?
C283 C284 1.3900 . ?
C284 C285 1.3900 . ?
C285 C286 1.3900 . ?
C285 C311 1.548(12) . ?
C286 O288 1.303(9) . ?
C289 N290 1.264(14) . ?
N290 N291 1.389(14) . ?
N291 C292 1.379(17) . ?
C292 O293 1.206(16) . ?
C292 N294 1.337(17) . ?
N294 C295 1.465(13) . ?
C295 C296 1.509(17) . ?
C295 C303 1.572(18) . ?
C296 C297 1.528(15) . ?
C297 C298 1.3900 . ?
C297 C302 1.3900 . ?
C298 C299 1.3900 . ?
C299 C300 1.3900 . ?
C300 C301 1.3900 . ?
C301 C302 1.3900 . ?
C303 O304 1.088(16) . ?
C303 N305 1.340(16) . ?
N305 C306 1.515(18) . ?
C306 C308 1.50(2) . ?
C306 C307 1.56(2) . ?
C308 O309 1.18(2) . ?
C308 N310 1.38(2) . ?
C311 C312 1.523(16) . ?
C312 C313 1.550(16) . ?
C313 C315 1.35(3) . ?
C313 C314 1.552(19) . ?
N65A C66A 1.40(3) . ?
C66A C67A 1.52(5) . ?
C66A C68A 1.63(4) . ?
C68A O69A 1.26(3) . ?
C68A N70A 1.30(3) . ?
N65B C66B 1.51(3) . ?
C66B C67B 1.55(4) . ?
C66B C68B 1.54(2) . ?
C68B O69B 1.25(2) . ?
C68B N70B 1.33(2) . ?
C1S Cl3S 1.72(3) . ?
C1S Cl4S 1.74(3) . ?
C1S Cl2S 1.75(3) . ?
O10S C9S 1.37(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
C2 C1 C6 120.0 . . ?
C2 C1 C9 117.9(12) . . ?
C6 C1 C9 122.1(12) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 O7 122.8(7) . . ?
C3 C2 O7 117.2(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C151 123.0(7) . . ?
C2 C3 C151 117.0(7) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C31 119.5(7) . . ?
C4 C5 C31 120.4(7) . . ?
O8 C6 C5 121.2(8) . . ?
O8 C6 C1 118.8(8) . . ?
C5 C6 C1 120.0 . . ?
N10 C9 C1 124.4(18) . . ?
C9 N10 N11 114.7(17) . . ?
C12 N11 N10 120.2(13) . . ?
O13 C12 N14 128.1(17) . . ?
O13 C12 N11 115.7(15) . . ?
N14 C12 N11 116.1(13) . . ?
C12 N14 C15 116.2(11) . . ?
N14 C15 C23 113.7(12) . . ?
N14 C15 C16 116.0(10) . . ?
C23 C15 C16 103.5(11) . . ?
C17 C16 C15 110.3(9) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 123.5(8) . . ?
C22 C17 C16 116.5(8) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
O24 C23 N25 122.7(13) . . ?
O24 C23 C15 119.0(14) . . ?
N25 C23 C15 118.1(14) . . ?
C23 N25 C26 122.0(15) . . ?
N25 C26 C28 102.9(10) . . ?
N25 C26 C27 105.4(16) . . ?
C28 C26 C27 112.1(16) . . ?
O29 C28 N30 120.3(19) . . ?
O29 C28 C26 125(2) . . ?
N30 C28 C26 114.3(16) . . ?
C32 C31 C5 108.6(14) . . ?
C32 C31 C43 111.6(15) . . ?
C5 C31 C43 110.9(11) . . ?
C31 C32 C33 109.3(15) . . ?
C35 C33 C32 108(2) . . ?
C35 C33 C34 98.7(17) . . ?
C32 C33 C34 106.5(17) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C49 118.0(12) . . ?
C46 C41 C49 121.9(12) . . ?
O47 C42 C43 120.9(10) . . ?
O47 C42 C41 119.1(9) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 C31 117.1(8) . . ?
C44 C43 C31 122.9(8) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C71 121.1(9) . . ?
C46 C45 C71 118.9(9) . . ?
O48 C46 C45 124.8(7) . . ?
O48 C46 C41 115.1(7) . . ?
C45 C46 C41 120.0 . . ?
N50 C49 C41 126(2) . . ?
C49 N50 N51 109.1(18) . . ?
N50 N51 C52 111.4(19) . . ?
N54 C52 O53 133.2(19) . . ?
N54 C52 N51 124(2) . . ?
O53 C52 N51 103(2) . . ?
C52 N54 C55 111.8(19) . . ?
N54 C55 C63 107.4(12) . . ?
N54 C55 C56 105.8(14) . . ?
C63 C55 C56 106.9(14) . . ?
C55 C56 C57 114.2(10) . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C56 117.8(9) . . ?
C62 C57 C56 121.9(9) . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C57 120.0 . . ?
N65B C63 O64 103.3(15) . . ?
N65B C63 C55 132.0(16) . . ?
O64 C63 C55 110.5(15) . . ?
O64 C63 N65A 128.4(15) . . ?
C55 C63 N65A 109.2(15) . . ?
C45 C71 C83 114.6(8) . . ?
C45 C71 C72 107.9(14) . . ?
C83 C71 C72 113.1(8) . . ?
C73 C72 C71 111.7(16) . . ?
C72 C73 C74 108.3(18) . . ?
C72 C73 C75 113.1(17) . . ?
C74 C73 C75 108.8(14) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C89 122.9(6) . . ?
C86 C81 C89 117.0(6) . . ?
O87 C82 C81 122.6(7) . . ?
O87 C82 C83 117.4(7) . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 C71 122.3(8) . . ?
C82 C83 C71 117.6(8) . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C111 118.0(6) . . ?
C84 C85 C111 122.0(6) . . ?
O88 C86 C85 123.6(5) . . ?
O88 C86 C81 116.4(5) . . ?
C85 C86 C81 120.0 . . ?
N90 C89 C81 121.1(12) . . ?
C89 N90 N91 110.0(11) . . ?
N90 N91 C92 113.9(10) . . ?
O93 C92 N94 129.0(13) . . ?
O93 C92 N91 112.5(11) . . ?
N94 C92 N91 118.3(14) . . ?
C92 N94 C95 113.3(12) . . ?
N94 C95 C96 104.7(12) . . ?
N94 C95 C103 109.5(9) . . ?
C96 C95 C103 107.8(8) . . ?
C97 C96 C95 113.1(8) . . ?
C98 C97 C102 120.0 . . ?
C98 C97 C96 119.2(8) . . ?
C102 C97 C96 120.7(8) . . ?
C99 C98 C97 120.0 . . ?
C98 C99 C100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C100 C101 C102 120.0 . . ?
C101 C102 C97 120.0 . . ?
O104 C103 N105 130.0(13) . . ?
O104 C103 C95 116.4(11) . . ?
N105 C103 C95 111.4(15) . . ?
C103 N105 C106 116.9(14) . . ?
C107 C106 N105 111.5(13) . . ?
C107 C106 C108 119.7(15) . . ?
N105 C106 C108 100.8(13) . . ?
O109 C108 N110 117.6(16) . . ?
O109 C108 C106 124.8(15) . . ?
N110 C108 C106 117.3(16) . . ?
C112 C111 C85 112.5(7) . . ?
C112 C111 C123 111.9(8) . . ?
C85 C111 C123 107.7(6) . . ?
C111 C112 C113 113.1(8) . . ?
C115 C113 C112 119.2(10) . . ?
C115 C113 C114 107.0(9) . . ?
C112 C113 C114 109.2(8) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C129 120.2(6) . . ?
C126 C121 C129 119.8(6) . . ?
O127 C122 C123 118.8(5) . . ?
O127 C122 C121 121.2(5) . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 C111 118.3(6) . . ?
C124 C123 C111 121.6(6) . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 C151 122.2(6) . . ?
C126 C125 C151 117.8(6) . . ?
C125 C126 C121 120.0 . . ?
C125 C126 O128 124.8(5) . . ?
C121 C126 O128 115.2(5) . . ?
N130 C129 C121 122.9(9) . . ?
C129 N130 N131 113.9(8) . . ?
C132 N131 N130 121.0(8) . . ?
O133 C132 N134 122.5(11) . . ?
O133 C132 N131 117.9(9) . . ?
N134 C132 N131 119.5(11) . . ?
C132 N134 C135 121.2(10) . . ?
C143 C135 N134 113.0(9) . . ?
C143 C135 C136 108.5(7) . . ?
N134 C135 C136 109.0(8) . . ?
C135 C136 C137 116.0(7) . . ?
C138 C137 C142 120.0 . . ?
C138 C137 C136 119.9(6) . . ?
C142 C137 C136 120.1(6) . . ?
C139 C138 C137 120.0 . . ?
C138 C139 C140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C140 C141 C142 120.0 . . ?
C141 C142 C137 120.0 . . ?
O144 C143 N145 125.0(11) . . ?
O144 C143 C135 120.7(13) . . ?
N145 C143 C135 114.1(12) . . ?
C143 N145 C146 120.5(12) . . ?
N145 C146 C147 113.2(11) . . ?
N145 C146 C148 104.6(8) . . ?
C147 C146 C148 114.3(12) . . ?
O149 C148 N150 122.9(11) . . ?
O149 C148 C146 122.4(14) . . ?
N150 C148 C146 114.7(13) . . ?
C125 C151 C152 111.2(8) . . ?
C125 C151 C3 109.8(10) . . ?
C152 C151 C3 109.8(9) . . ?
C153 C152 C151 110.1(10) . . ?
C152 C153 C155 106.8(12) . . ?
C152 C153 C154 110.0(13) . . ?
C155 C153 C154 105.3(18) . . ?
C162 C161 C166 120.0 . . ?
C162 C161 C169 122.3(6) . . ?
C166 C161 C169 117.7(6) . . ?
O167 C162 C161 119.6(5) . . ?
O167 C162 C163 120.4(5) . . ?
C161 C162 C163 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 C311 120.7(5) . . ?
C162 C163 C311 119.2(5) . . ?
C163 C164 C165 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 C191 119.0(5) . . ?
C166 C165 C191 120.9(5) . . ?
O168 C166 C165 122.6(5) . . ?
O168 C166 C161 117.4(5) . . ?
C165 C166 C161 120.0 . . ?
N170 C169 C161 116.6(10) . . ?
C169 N170 N171 118.1(9) . . ?
N170 N171 C172 118.5(10) . . ?
O173 C172 N174 128.1(10) . . ?
O173 C172 N171 120.0(12) . . ?
N174 C172 N171 111.8(11) . . ?
C172 N174 C175 122.0(9) . . ?
C183 C175 N174 101.1(9) . . ?
C183 C175 C176 105.0(11) . . ?
N174 C175 C176 120.6(13) . . ?
C177 C176 C175 116.3(13) . . ?
C178 C177 C182 120.0 . . ?
C178 C177 C176 112.3(13) . . ?
C182 C177 C176 127.7(13) . . ?
C179 C178 C177 120.0 . . ?
C178 C179 C180 120.0 . . ?
C181 C180 C179 120.0 . . ?
C180 C181 C182 120.0 . . ?
C181 C182 C177 120.0 . . ?
O184 C183 N185 121.5(12) . . ?
O184 C183 C175 122.6(10) . . ?
N185 C183 C175 115.8(11) . . ?
C183 N185 C186 122.3(10) . . ?
C188 C186 C187 117.1(12) . . ?
C188 C186 N185 109.8(11) . . ?
C187 C186 N185 106.0(12) . . ?
O189 C188 N190 114.2(15) . . ?
O189 C188 C186 127.0(13) . . ?
N190 C188 C186 117.7(12) . . ?
C165 C191 C192 114.2(7) . . ?
C165 C191 C203 109.5(7) . . ?
C192 C191 C203 110.9(7) . . ?
C193 C192 C191 110.0(9) . . ?
C194 C193 C195 110.8(16) . . ?
C194 C193 C192 109.7(13) . . ?
C195 C193 C192 110.1(12) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C209 121.3(5) . . ?
C206 C201 C209 118.7(5) . . ?
O207 C202 C203 116.7(5) . . ?
O207 C202 C201 123.3(5) . . ?
C203 C202 C201 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 C191 122.5(5) . . ?
C202 C203 C191 117.5(5) . . ?
C203 C204 C205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 C231 119.0(5) . . ?
C204 C205 C231 120.9(5) . . ?
O208 C206 C205 124.2(4) . . ?
O208 C206 C201 115.8(4) . . ?
C205 C206 C201 120.0 . . ?
N210 C209 C201 115.1(8) . . ?
C209 N210 N211 113.6(8) . . ?
N210 N211 C212 112.2(8) . . ?
O213 C212 N214 125.7(9) . . ?
O213 C212 N211 126.9(10) . . ?
N214 C212 N211 107.4(9) . . ?
C212 N214 C215 123.6(9) . . ?
C223 C215 N214 112.8(10) . . ?
C223 C215 C216 112.2(11) . . ?
N214 C215 C216 102.4(9) . . ?
C217 C216 C215 115.3(11) . . ?
C218 C217 C222 120.0 . . ?
C218 C217 C216 121.7(9) . . ?
C222 C217 C216 118.2(9) . . ?
C217 C218 C219 120.0 . . ?
C220 C219 C218 120.0 . . ?
C219 C220 C221 120.0 . . ?
C220 C221 C222 120.0 . . ?
C221 C222 C217 120.0 . . ?
O224 C223 N225 124.7(13) . . ?
O224 C223 C215 120.2(11) . . ?
N225 C223 C215 115.0(11) . . ?
C223 N225 C226 122.7(10) . . ?
C228 C226 C227 118.6(10) . . ?
C228 C226 N225 107.2(10) . . ?
C227 C226 N225 104.5(9) . . ?
O229 C228 N230 117.7(11) . . ?
O229 C228 C226 126.6(12) . . ?
N230 C228 C226 115.0(12) . . ?
C243 C231 C205 112.8(7) . . ?
C243 C231 C232 113.5(7) . . ?
C205 C231 C232 110.7(7) . . ?
C233 C232 C231 118.0(10) . . ?
C232 C233 C234 114.8(15) . . ?
C232 C233 C235 110.1(14) . . ?
C234 C233 C235 107.5(14) . . ?
C242 C241 C246 120.0 . . ?
C242 C241 C249 123.0(6) . . ?
C246 C241 C249 116.8(7) . . ?
O247 C242 C241 121.7(5) . . ?
O247 C242 C243 118.3(5) . . ?
C241 C242 C243 120.0 . . ?
C244 C243 C242 120.0 . . ?
C244 C243 C231 122.3(5) . . ?
C242 C243 C231 117.7(5) . . ?
C245 C244 C243 120.0 . . ?
C244 C245 C246 120.0 . . ?
C244 C245 C271 118.1(6) . . ?
C246 C245 C271 121.8(6) . . ?
O248 C246 C245 123.1(5) . . ?
O248 C246 C241 116.9(5) . . ?
C245 C246 C241 120.0 . . ?
N250 C249 C241 112.8(10) . . ?
C249 N250 N251 108.0(12) . . ?
N250 N251 C252 104.9(14) . . ?
O253 C252 N254 127.5(17) . . ?
O253 C252 N251 128.6(17) . . ?
N254 C252 N251 103.5(18) . . ?
C255 N254 C252 125(2) . . ?
N254 C255 C263 109.6(15) . . ?
N254 C255 C256 102.1(13) . . ?
C263 C255 C256 106.7(14) . . ?
C257 C256 C255 112.6(11) . . ?
C258 C257 C262 120.0 . . ?
C258 C257 C256 120.3(12) . . ?
C262 C257 C256 119.7(12) . . ?
C259 C258 C257 120.0 . . ?
C258 C259 C260 120.0 . . ?
C261 C260 C259 120.0 . . ?
C262 C261 C260 120.0 . . ?
C261 C262 C257 120.0 . . ?
O264 C263 N265 125.7(18) . . ?
O264 C263 C255 123(3) . . ?
N265 C263 C255 111(3) . . ?
C263 N265 C266 115(2) . . ?
N265 C266 C267 109.6(14) . . ?
N265 C266 C268 100.1(16) . . ?
C267 C266 C268 116.9(18) . . ?
O269 C268 N270 117.9(14) . . ?
O269 C268 C266 130.3(14) . . ?
N270 C268 C266 110.9(15) . . ?
C272 C271 C245 115.4(9) . . ?
C272 C271 C283 113.5(9) . . ?
C245 C271 C283 111.6(6) . . ?
C273 C272 C271 116.9(10) . . ?
C275 C273 C272 111.3(10) . . ?
C275 C273 C274 120.3(12) . . ?
C272 C273 C274 116.3(13) . . ?
C282 C281 C286 120.0 . . ?
C282 C281 C289 119.8(6) . . ?
C286 C281 C289 120.2(6) . . ?
C283 C282 C281 120.0 . . ?
C283 C282 O287 116.6(6) . . ?
C281 C282 O287 123.4(6) . . ?
C282 C283 C284 120.0 . . ?
C282 C283 C271 120.7(6) . . ?
C284 C283 C271 119.1(6) . . ?
C283 C284 C285 120.0 . . ?
C286 C285 C284 120.0 . . ?
C286 C285 C311 120.3(6) . . ?
C284 C285 C311 119.4(6) . . ?
O288 C286 C285 126.4(5) . . ?
O288 C286 C281 113.6(5) . . ?
C285 C286 C281 120.0 . . ?
N290 C289 C281 120.4(10) . . ?
C289 N290 N291 118.1(10) . . ?
C292 N291 N290 115.6(10) . . ?
O293 C292 N294 125.4(12) . . ?
O293 C292 N291 125.1(14) . . ?
N294 C292 N291 109.5(12) . . ?
C292 N294 C295 126.0(12) . . ?
N294 C295 C296 111.1(10) . . ?
N294 C295 C303 106.3(11) . . ?
C296 C295 C303 117.2(14) . . ?
C295 C296 C297 113.9(12) . . ?
C298 C297 C302 120.0 . . ?
C298 C297 C296 114.3(11) . . ?
C302 C297 C296 125.7(11) . . ?
C299 C298 C297 120.0 . . ?
C300 C299 C298 120.0 . . ?
C299 C300 C301 120.0 . . ?
C302 C301 C300 120.0 . . ?
C301 C302 C297 120.0 . . ?
O304 C303 N305 127.4(15) . . ?
O304 C303 C295 116.4(12) . . ?
N305 C303 C295 115.8(14) . . ?
C303 N305 C306 118.6(13) . . ?
C308 C306 N305 111.8(16) . . ?
C308 C306 C307 111.0(17) . . ?
N305 C306 C307 102.2(15) . . ?
O309 C308 N310 108(2) . . ?
O309 C308 C306 131(2) . . ?
N310 C308 C306 120(2) . . ?
C312 C311 C285 115.2(9) . . ?
C312 C311 C163 112.1(8) . . ?
C285 C311 C163 109.0(6) . . ?
C311 C312 C313 116.9(11) . . ?
C315 C313 C312 111.0(18) . . ?
C315 C313 C314 110.3(16) . . ?
C312 C313 C314 113.9(12) . . ?
C66A N65A C63 120(2) . . ?
N65A C66A C67A 106(3) . . ?
N65A C66A C68A 107.7(19) . . ?
C67A C66A C68A 110(3) . . ?
O69A C68A N70A 121.8(19) . . ?
O69A C68A C66A 114(3) . . ?
N70A C68A C66A 118(2) . . ?
C63 N65B C66B 132.8(18) . . ?
N65B C66B C67B 102.7(19) . . ?
N65B C66B C68B 106.4(18) . . ?
C67B C66B C68B 112(2) . . ?
O69B C68B N70B 116.8(17) . . ?
O69B C68B C66B 120.2(19) . . ?
N70B C68B C66B 121.8(16) . . ?
Cl3S C1S Cl4S 114(2) . . ?
Cl3S C1S Cl2S 109(2) . . ?
Cl4S C1S Cl2S 112(2) . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063



