# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_241203b_wenjing_0m
_database_code_depnum_ccdc_archive 'CCDC 2440960'
loop_
_audit_author_name
_audit_author_address
'Yixiao Song'
;CCDC
China
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H2 Cl2), 2(C84 H72 N6 O6), C6 H14'
_chemical_formula_sum            'C177 H164 Cl6 N12 O12'
_chemical_formula_weight         2863.89
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   17.3955(11)
_cell_length_b                   17.9852(12)
_cell_length_c                   19.2333(13)
_cell_angle_alpha                68.118(3)
_cell_angle_beta                 83.583(3)
_cell_angle_gamma                74.293(3)
_cell_volume                     5374.9(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      37.64
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.885
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            155285
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.216
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           3.58
_diffrn_source_power             0.250421
_diffrn_source_voltage           69.95
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.856
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                17090
_reflns_number_total             36283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 6143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.46(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1686
_refine_ls_number_reflns         36283
_refine_ls_number_restraints     4911
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C04C-C38
 2.54 with sigma of 0.01
 C01R-C010
 1.55 with sigma of 0.001
 C04Q-C03Y
 1.55 with sigma of 0.001
 C00T-C00R
 1.55 with sigma of 0.001
 C011-C00Z
 1.55 with sigma of 0.001
 C024-C012
 1.55 with sigma of 0.001
 C02E-C02A
 1.55 with sigma of 0.001
 C03Q-C02W
 1.55 with sigma of 0.001
 C061-C04S
 2.65 with sigma of 0.01
 C05R-C05W
 2.58 with sigma of 0.01
 C046-C019
 1.55 with sigma of 0.001
 C04K-C02Y \\sim C04K-C02G \\sim C041-C02G \\sim C04Y-C041 \\sim C057-C04Y
\\sim C057-C04V \\sim C04V-
 C00Y \\sim C04L-C02X \\sim C04M-C04L \\sim C04M-C03P \\sim C03P-C02R \\sim
C04B-C02R \\sim C04U-C04B ~
 C04U-C04A \\sim C056-C04I \\sim C056-C052 \\sim C05L-C052 \\sim C05L-C059
\\sim C05B-C059 \\sim C05F-
 C05B \\sim C05F-C050
 with sigma of 0.008
 C05W-C038 \\sim C05W-C05I \\sim C05R-C05I \\sim C05R-C04Z \\sim C38-C04Z \\sim
C38-C05D \\sim C05D-
 C04C \\sim C03R-C015 \\sim C04X-C03R \\sim C04X-C04T \\sim C05K-C04T \\sim
C061-C05K \\sim C061-C05Y ~
 C05Y-C04S \\sim C05O-C02S \\sim C05O-C05H \\sim C29-C05H \\sim C29-C05P \\sim
C05P-C04D \\sim C05S-
 C04D \\sim C05S-C051
 with sigma of 0.008
 Cl6-C50 \\sim Cl5-C50 \\sim Cl3-C05A \\sim Cl4-C05A \\sim Cl1-C14 \\sim Cl2-C14
 with sigma of 0.008
 C26-C22 \\sim C25-C22 \\sim C25-C12 \\sim C17-C12 \\sim C7-C17
 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within -3A
4.a Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C015(H01B,H01D), C02G(H02A,H02B), C02R(H02C,H02D), C02S(H02P,
 H02Q), C02X(H02E,H02F), C02Y(H02G,H02H), C038(H03E,H03F), C03P(H03A,H03C),
 C03R(H03G,H03J), C041(H04A,H04B), C04A(H04C,H04D), C04B(H04E,H04I), C04C(H04Z,
 H), C04D(H04,HA), C04I(H04J,H04K), C04K(H04L,H04M), C04L(H04N,H04O), C04M(H04P,
 H04Q), C04S(H2,HB), C04T(H3,HC), C04U(H04R,H04S), C04V(H04T,H04U), C04X(H4,HD),
  C04Y(H04V,H04W), C04Z(H5,HE), C050(H05A,H05B), C051(H05Q,H05R), C052(H05C,
 H05D), C056(H05E,H05F), C057(H05G,H05H), C059(H05I,H05J), C05A(H10,HF),
 C05B(H05K,H05L), C05D(H05S,H05T), C05F(H05M,H05N), C05H(H05U,H05V), C05I(H05W,
 H05X), C05K(H05Y,HG), C05L(H05O,H05P), C05O(H05Z,HH), C05P(H05,HI), C05R(H6,
 HJ), C05S(H7,HK), C05W(H8,HL), C05Y(H9,HM), C061(H06A,H06B), C29(H29A,H29B),
 C38(H38A,H38B), C12(H12A,H12B), C14(H14A,H14B), C17(H17A,H17B), C22(H22A,H22B),
  C25(H25A,H25B), C50(H50A,H50B)
4.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C034(H034), C01L(H01L), C02B(H02J), C04J(H04X), C040(H040),
 C02O(H02O), C04N(H04Y), C026(H026), C01C(H01C), C047(H047), C016(H016),
 C014(H014), C01I(H01I), C03U(H03U), C03O(H03O), C018(H018), C02Z(H02Z),
 C04F(H04F), C02L(H02L), C01A(H01A), C031(H031), C01E(H01E), C029(H029),
 C03H(H03H), C04H(H04H), C02M(H02M), C03V(H03V), C01H(H01H), C01K(H01K),
 C02D(H02K), C01O(H01O), C03I(H03I), C03K(H03K), C01T(H01T), C01U(H01U),
 C039(H039), C03B(H03B), C030(H030), C03A(H03D), C03X(H03X), C01Y(H01Y),
 C02V(H02V), C04G(H04G), C02I(H02I), C02J(H02N), C04E(H1), C03W(H03W)
4.c Fitted hexagon refined as free rotating group:
 C00U(C02K,C04O,C034,C02W,C01L), C00Z(C02B,C02U,C044,C04J,C040), C011(C02O,
 C04N,C04Q,C03Z,C026), C012(C01C,C03F,C048,C047,C016), C017(C01I,C01R,C01N,C03U,
 C03O), C019(C02Z,C04F,C02E,C02L,C022), C01A(C023,C046,C031,C02P,C033),
 C01E(C029,C03N,C036,C03H,C02H), C01F(C03E,C04H,C024,C02M,C03V), C01K(C02T,C027,
 C02D,C035,C01X), C01P(C01O,C03I,C03J,C03K,C02N), C01U(C039,C02A,C03B,C01J,
 C03M), C01V(C021,C030,C03Q,C03A,C03X), C02F(C02V,C01G,C00W,C04G,C01W),
 C04E(C03G,C049,C03W,C01D,C03Y)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.3286(2) 0.95710(16) -0.15203(18) 0.1074(10) Uani 1 1 d D U . . .
Cl4 Cl 0.1943(2) 0.8876(3) -0.1221(2) 0.1460(15) Uani 1 1 d D U . . .
O6 O 0.9776(3) 0.4651(3) -0.1522(3) 0.0527(13) Uani 1 1 d . U . . .
O11 O 0.5518(3) -0.0187(3) 0.2609(3) 0.0568(13) Uani 1 1 d . U . . .
O7 O 0.6914(3) 0.6491(3) -0.1686(3) 0.0619(14) Uani 1 1 d . U . . .
O1 O 1.2148(3) 0.3471(3) 0.3012(3) 0.0631(14) Uani 1 1 d . U . . .
O4 O 0.3362(3) 0.8383(3) 0.0523(3) 0.0685(15) Uani 1 1 d . U . . .
N5 N 0.9155(4) 0.6014(4) -0.1725(4) 0.0553(14) Uani 1 1 d . U . . .
O12 O 0.3930(3) 0.5375(3) 0.2790(3) 0.0595(14) Uani 1 1 d . U . . .
O8 O 0.1664(3) 0.8477(3) -0.4017(3) 0.0664(15) Uani 1 1 d . U . . .
N9 N 0.2739(4) 0.8252(4) -0.3299(4) 0.0605(15) Uani 1 1 d . U . . .
O3 O 0.5680(3) 0.6898(3) 0.5386(3) 0.0667(15) Uani 1 1 d . U . . .
N1 N 1.1120(4) 0.3098(4) 0.3749(4) 0.0558(14) Uani 1 1 d . U . . .
O9 O 0.2736(4) 0.3092(4) -0.4219(4) 0.0749(16) Uani 1 1 d . U . . .
N7 N 0.4108(4) 0.3993(4) 0.3010(4) 0.0525(14) Uani 1 1 d . U . . .
N2 N 0.8492(4) 0.1781(4) 0.4467(4) 0.0639(16) Uani 1 1 d . U . . .
O2 O 0.7376(4) 0.1543(3) 0.5153(4) 0.0765(17) Uani 1 1 d . U . . .
N12 N 0.0589(4) 0.2255(4) -0.0473(4) 0.0685(16) Uani 1 1 d . U . . .
O10 O 0.0262(3) 0.1621(3) 0.0770(3) 0.0651(15) Uani 1 1 d . U . . .
N3 N 0.5184(4) 0.7577(4) 0.4209(4) 0.0583(15) Uani 1 1 d . U . . .
N6 N 0.8848(4) 0.8945(4) -0.1255(4) 0.0606(15) Uani 1 1 d . U . . .
C00N C 1.1504(5) 0.3287(5) 0.3096(5) 0.0622(19) Uani 1 1 d . U . . .
N10 N 0.5907(4) 0.6860(4) -0.2472(4) 0.0674(16) Uani 1 1 d . U . . .
N11 N 0.2427(4) 0.2413(4) -0.2993(4) 0.0681(16) Uani 1 1 d . U . . .
N8 N 0.5536(4) 0.1063(4) 0.2643(4) 0.0647(16) Uani 1 1 d . U . . .
C00R C 0.5585(4) 0.6734(5) -0.1187(4) 0.0611(17) Uani 1 1 d D U . . .
O5 O 0.8116(4) 1.0173(4) -0.1183(4) 0.0880(19) Uani 1 1 d . U . . .
C00T C 0.6209(5) 0.6690(5) -0.1822(5) 0.0660(19) Uani 1 1 d D U . . .
C00U C 0.3884(2) 0.6177(3) -0.3901(3) 0.0610(19) Uani 1 1 d G U . . .
H00U H 0.444951 0.598003 -0.388729 0.073 Uiso 1 1 calc R U . . .
C02K C 0.3524(3) 0.6918(3) -0.3796(3) 0.0650(19) Uani 1 1 d G U . . .
C04O C 0.2698(3) 0.7206(2) -0.3816(3) 0.0630(19) Uani 1 1 d G U . . .
C034 C 0.2231(2) 0.6752(3) -0.3941(3) 0.0559(17) Uani 1 1 d G U . . .
H034 H 0.166595 0.694839 -0.395460 0.067 Uiso 1 1 calc R U . . .
C02W C 0.2591(3) 0.6010(3) -0.4046(3) 0.0572(17) Uani 1 1 d DG U . . .
C01L C 0.3418(3) 0.5723(2) -0.4026(3) 0.0632(19) Uani 1 1 d G U . . .
H01L H 0.366393 0.521613 -0.409828 0.076 Uiso 1 1 calc R U . . .
N4 N 0.3747(4) 0.7732(4) 0.1729(4) 0.0532(14) Uani 1 1 d . U . . .
C00X C 0.4781(5) 0.7194(5) -0.1349(5) 0.0564(17) Uani 1 1 d . U . . .
C00Y C 0.8795(5) 0.6121(5) -0.2389(4) 0.0647(19) Uani 1 1 d D U . . .
H00A H 0.822842 0.642175 -0.237744 0.078 Uiso 1 1 calc R U . . .
H00B H 0.880148 0.556650 -0.238401 0.078 Uiso 1 1 calc R U . . .
C00Z C 0.3121(3) 0.0866(3) 0.1859(2) 0.0562(17) Uani 1 1 d DG U . . .
C02B C 0.3938(3) 0.0567(3) 0.1979(3) 0.0591(17) Uani 1 1 d G U . . .
H02J H 0.423670 0.014943 0.179631 0.071 Uiso 1 1 calc R U . . .
C02U C 0.4319(2) 0.0879(3) 0.2366(3) 0.0576(17) Uani 1 1 d G U . . .
C044 C 0.3882(3) 0.1491(3) 0.2634(3) 0.0580(16) Uani 1 1 d G U . . .
C04J C 0.3065(3) 0.1790(3) 0.2514(3) 0.0569(17) Uani 1 1 d G U . . .
H04X H 0.276639 0.220754 0.269654 0.068 Uiso 1 1 calc R U . . .
C040 C 0.2684(2) 0.1478(3) 0.2127(3) 0.0599(18) Uani 1 1 d G U . . .
H040 H 0.212508 0.168211 0.204474 0.072 Uiso 1 1 calc R U . . .
C010 C 0.9678(4) 0.5276(5) -0.1391(3) 0.0577(18) Uani 1 1 d D U . . .
C011 C 0.2752(3) 0.0752(3) 0.12183(19) 0.0594(17) Uani 1 1 d DG U . . .
C02O C 0.3255(2) 0.0622(3) 0.0638(3) 0.0570(18) Uani 1 1 d G U . . .
H02O H 0.380994 0.037930 0.072447 0.068 Uiso 1 1 calc R U . . .
C04N C 0.2948(3) 0.0847(3) -0.0068(2) 0.0667(19) Uani 1 1 d G U . . .
H04Y H 0.329182 0.075869 -0.046493 0.080 Uiso 1 1 calc R U . . .
C04Q C 0.2136(3) 0.1203(3) -0.01948(17) 0.0628(17) Uani 1 1 d DG U . . .
C03Z C 0.1633(2) 0.1333(3) 0.0385(3) 0.0580(17) Uani 1 1 d G U . . .
C026 C 0.1940(3) 0.1107(3) 0.1092(2) 0.0601(18) Uani 1 1 d G U . . .
H026 H 0.159623 0.119599 0.148841 0.072 Uiso 1 1 calc R U . . .
C012 C 0.5477(3) 0.9234(3) 0.0015(2) 0.0612(18) Uani 1 1 d DG U . . .
C01C C 0.4846(3) 0.8858(3) 0.0158(2) 0.0556(17) Uani 1 1 d G U . . .
H01C H 0.463921 0.877137 -0.023407 0.067 Uiso 1 1 calc R U . . .
C03F C 0.4519(3) 0.8609(3) 0.0876(3) 0.0590(17) Uani 1 1 d G U . . .
C048 C 0.4822(3) 0.8736(3) 0.14500(19) 0.0601(17) Uani 1 1 d G U . . .
C047 C 0.5453(3) 0.9112(3) 0.1307(2) 0.0553(17) Uani 1 1 d G U . . .
H047 H 0.565970 0.919813 0.169893 0.066 Uiso 1 1 calc R U . . .
C016 C 0.5780(2) 0.9360(3) 0.0589(3) 0.0619(19) Uani 1 1 d G U . . .
H016 H 0.621154 0.961727 0.049095 0.074 Uiso 1 1 calc R U . . .
C014 C 0.3750(5) 0.7793(4) -0.2328(5) 0.0561(17) Uani 1 1 d . U . . .
H014 H 0.340277 0.810002 -0.205759 0.067 Uiso 1 1 calc R U . . .
C015 C 0.3619(5) 0.3898(5) 0.3726(5) 0.071(2) Uani 1 1 d D U . . .
H01B H 0.336014 0.445342 0.374379 0.085 Uiso 1 1 calc R U . . .
H01D H 0.319114 0.363153 0.372128 0.085 Uiso 1 1 calc R U . . .
C017 C 1.0888(3) 0.4440(2) 0.0402(2) 0.0569(17) Uani 1 1 d G U . . .
C01I C 1.0454(3) 0.4481(2) -0.0181(3) 0.0569(17) Uani 1 1 d G U . . .
H01I H 1.038346 0.398767 -0.021078 0.068 Uiso 1 1 calc R U . . .
C01R C 1.0125(3) 0.5242(3) -0.0722(2) 0.0567(17) Uani 1 1 d DG U . . .
C01N C 1.0228(3) 0.5963(2) -0.0679(2) 0.0549(16) Uani 1 1 d G U . . .
C03U C 1.0662(3) 0.5923(2) -0.0096(3) 0.0572(18) Uani 1 1 d G U . . .
H03U H 1.073280 0.641623 -0.006649 0.069 Uiso 1 1 calc R U . . .
C03O C 1.0992(3) 0.5162(3) 0.0445(2) 0.0591(18) Uani 1 1 d G U . . .
H03O H 1.128809 0.513433 0.084337 0.071 Uiso 1 1 calc R U . . .
C018 C 0.4324(5) 0.6901(5) 0.2969(5) 0.0569(17) Uani 1 1 d . U . . .
H018 H 0.411625 0.645705 0.298737 0.068 Uiso 1 1 calc R U . . .
C019 C 0.8434(2) 0.3041(3) 0.5017(3) 0.0698(19) Uani 1 1 d DG U . . .
C02Z C 0.8356(2) 0.3785(3) 0.5116(3) 0.0639(19) Uani 1 1 d G U . . .
H02Z H 0.881683 0.397534 0.510945 0.077 Uiso 1 1 calc R U . . .
C04F C 0.7604(3) 0.4250(2) 0.5225(3) 0.0663(19) Uani 1 1 d G U . . .
H04F H 0.755101 0.475872 0.529301 0.080 Uiso 1 1 calc R U . . .
C02E C 0.6930(2) 0.3971(3) 0.5235(3) 0.0664(19) Uani 1 1 d DG U . . .
C02L C 0.7008(2) 0.3227(3) 0.5136(3) 0.069(2) Uani 1 1 d G U . . .
H02L H 0.654792 0.303683 0.514242 0.082 Uiso 1 1 calc R U . . .
C022 C 0.7760(3) 0.2762(3) 0.5027(3) 0.0677(19) Uani 1 1 d G U . . .
C01A C 0.9514(3) 0.2213(3) 0.3561(3) 0.0584(18) Uani 1 1 d G U . . .
H01A H 0.940303 0.193373 0.326609 0.070 Uiso 1 1 calc R U . . .
C023 C 0.9010(2) 0.2299(3) 0.4155(3) 0.0679(19) Uani 1 1 d G U . . .
C046 C 0.9172(3) 0.2708(3) 0.4587(3) 0.0674(19) Uani 1 1 d DG U . . .
C031 C 0.9839(3) 0.3031(3) 0.4425(3) 0.0622(19) Uani 1 1 d G U . . .
H031 H 0.995064 0.331106 0.472019 0.075 Uiso 1 1 calc R U . . .
C02P C 1.0344(3) 0.2946(3) 0.3831(3) 0.0617(18) Uani 1 1 d G U . . .
C033 C 1.0181(3) 0.2537(3) 0.3399(2) 0.0613(18) Uani 1 1 d G U . . .
C01B C 0.4678(5) 0.8160(5) 0.2250(5) 0.0567(17) Uani 1 1 d . U . . .
C01E C 1.0394(3) 0.3201(3) 0.1272(2) 0.0562(17) Uani 1 1 d G U . . .
H01E H 1.015328 0.317953 0.086305 0.067 Uiso 1 1 calc R U . . .
C029 C 1.0202(3) 0.2753(3) 0.2003(3) 0.0635(19) Uani 1 1 d G U . . .
H029 H 0.982891 0.242624 0.209286 0.076 Uiso 1 1 calc R U . . .
C03N C 1.0555(3) 0.2784(3) 0.2602(2) 0.0576(17) Uani 1 1 d G U . . .
C036 C 1.1100(3) 0.3263(3) 0.2470(2) 0.0566(17) Uani 1 1 d G U . . .
C03H C 1.1293(3) 0.3711(3) 0.1740(3) 0.0597(17) Uani 1 1 d G U . . .
H03H H 1.166598 0.403759 0.165001 0.072 Uiso 1 1 calc R U . . .
C02H C 1.0940(3) 0.3679(3) 0.1141(2) 0.0577(17) Uani 1 1 d G U . . .
C01F C 0.7391(2) 0.8531(3) -0.1381(3) 0.0648(18) Uani 1 1 d G U . . .
C03E C 0.7409(2) 0.9145(3) -0.1114(3) 0.0595(17) Uani 1 1 d G U . . .
C04H C 0.6745(3) 0.9467(3) -0.0746(3) 0.0657(18) Uani 1 1 d G U . . .
H04H H 0.675741 0.988706 -0.056282 0.079 Uiso 1 1 calc R U . . .
C024 C 0.6063(3) 0.9175(3) -0.0645(3) 0.070(2) Uani 1 1 d DG U . . .
C02M C 0.6045(2) 0.8561(3) -0.0912(3) 0.0629(18) Uani 1 1 d G U . . .
H02M H 0.557840 0.836096 -0.084285 0.076 Uiso 1 1 calc R U . . .
C03V C 0.6709(3) 0.8239(3) -0.1280(3) 0.0601(18) Uani 1 1 d G U . . .
H03V H 0.669607 0.781882 -0.146301 0.072 Uiso 1 1 calc R U . . .
C01H C 0.4500(5) 0.6825(5) -0.0003(5) 0.0588(18) Uani 1 1 d . U . . .
H01H H 0.412819 0.686221 0.039160 0.071 Uiso 1 1 calc R U . . .
C01K C 0.5547(2) 0.2517(3) 0.2348(3) 0.0622(18) Uani 1 1 d G U . . .
H01K H 0.607980 0.243408 0.216028 0.075 Uiso 1 1 calc R U . . .
C02T C 0.5173(3) 0.3253(3) 0.2458(3) 0.0575(17) Uani 1 1 d G U . . .
C027 C 0.4393(3) 0.3375(2) 0.2732(3) 0.0624(18) Uani 1 1 d G U . . .
C02D C 0.3987(2) 0.2761(3) 0.2897(3) 0.0554(16) Uani 1 1 d G U . . .
H02K H 0.345408 0.284417 0.308407 0.066 Uiso 1 1 calc R U . . .
C035 C 0.4361(3) 0.2025(3) 0.2786(3) 0.0557(16) Uani 1 1 d G U . . .
C01X C 0.5141(3) 0.1903(2) 0.2512(3) 0.0598(17) Uani 1 1 d G U . . .
C01M C 0.3954(5) 0.7222(5) -0.3350(5) 0.0573(17) Uani 1 1 d . U . . .
C01P C 0.5440(3) 0.4048(2) 0.2009(3) 0.0575(17) Uani 1 1 d G U . . .
C01O C 0.6000(3) 0.4096(2) 0.1430(3) 0.0606(18) Uani 1 1 d G U . . .
H01O H 0.637637 0.360871 0.141267 0.073 Uiso 1 1 calc R U . . .
C03I C 0.6010(3) 0.4856(3) 0.0874(3) 0.0559(17) Uani 1 1 d G U . . .
H03I H 0.639334 0.488918 0.047789 0.067 Uiso 1 1 calc R U . . .
C03J C 0.5460(3) 0.5569(2) 0.0899(3) 0.0550(17) Uani 1 1 d G U . . .
C03K C 0.4900(3) 0.5521(2) 0.1479(3) 0.0587(17) Uani 1 1 d G U . . .
H03K H 0.452421 0.600832 0.149575 0.070 Uiso 1 1 calc R U . . .
C02N C 0.4890(3) 0.4761(3) 0.2034(3) 0.0579(17) Uani 1 1 d G U . . .
C01Q C 0.4721(5) 0.6848(5) 0.3571(5) 0.0563(17) Uani 1 1 d . U . . .
C01S C 0.3463(5) 0.7760(5) -0.2988(5) 0.0577(17) Uani 1 1 d . U . . .
C01T C 0.4291(5) 0.7314(5) -0.0771(5) 0.0628(19) Uani 1 1 d . U . . .
H01T H 0.380286 0.772847 -0.087959 0.075 Uiso 1 1 calc R U . . .
C01U C 0.5078(3) 0.5292(3) 0.4157(3) 0.0574(18) Uani 1 1 d G U . . .
H01U H 0.473615 0.526119 0.382104 0.069 Uiso 1 1 calc R U . . .
C039 C 0.5618(3) 0.4582(2) 0.4584(3) 0.0610(18) Uani 1 1 d G U . . .
H039 H 0.564685 0.406610 0.454112 0.073 Uiso 1 1 calc R U . . .
C02A C 0.6118(2) 0.4627(2) 0.5075(3) 0.0631(19) Uani 1 1 d DG U . . .
C03B C 0.6076(3) 0.5382(3) 0.5139(3) 0.0633(19) Uani 1 1 d G U . . .
H03B H 0.641776 0.541301 0.547438 0.076 Uiso 1 1 calc R U . . .
C01J C 0.5535(3) 0.6092(2) 0.4711(3) 0.0543(16) Uani 1 1 d G U . . .
C03M C 0.5036(3) 0.6047(2) 0.4220(3) 0.0615(18) Uani 1 1 d G U . . .
C01V C 0.1592(3) 0.3947(2) -0.2920(3) 0.0608(17) Uani 1 1 d G U . . .
C021 C 0.2186(3) 0.3904(2) -0.3461(3) 0.0672(19) Uani 1 1 d G U . . .
C030 C 0.2436(3) 0.4609(3) -0.3903(3) 0.0636(18) Uani 1 1 d G U . . .
H030 H 0.284267 0.458019 -0.427183 0.076 Uiso 1 1 calc R U . . .
C03Q C 0.2091(3) 0.5357(2) -0.3804(3) 0.0562(17) Uani 1 1 d DG U . . .
C03A C 0.1496(3) 0.5400(2) -0.3264(3) 0.067(2) Uani 1 1 d G U . . .
H03D H 0.126052 0.591096 -0.319697 0.081 Uiso 1 1 calc R U . . .
C03X C 0.1247(3) 0.4695(3) -0.2822(3) 0.0633(19) Uani 1 1 d G U . . .
H03X H 0.084017 0.472376 -0.245289 0.076 Uiso 1 1 calc R U . . .
C01Y C 0.5849(5) 0.6294(5) -0.0443(5) 0.0552(17) Uani 1 1 d . U . . .
H01Y H 0.639632 0.601733 -0.035061 0.066 Uiso 1 1 calc R U . . .
C01Z C 0.4284(5) 0.4760(5) 0.2614(5) 0.0614(18) Uani 1 1 d . U . . .
C020 C 0.5311(5) 0.6263(5) 0.0159(5) 0.0597(18) Uani 1 1 d . U . . .
C025 C 0.5158(5) 0.0528(5) 0.2561(5) 0.0577(17) Uani 1 1 d . U . . .
C028 C 0.5490(5) 0.6861(5) 0.4838(5) 0.0625(19) Uani 1 1 d . U . . .
C02C C 0.4510(5) 0.7393(5) -0.2084(5) 0.0580(17) Uani 1 1 d . U . . .
C02F C 0.8228(3) 0.7994(3) -0.1485(3) 0.0607(17) Uani 1 1 d G U . . .
C02V C 0.8306(3) 0.7265(3) -0.1612(3) 0.0546(17) Uani 1 1 d G U . . .
H02V H 0.787456 0.718773 -0.181781 0.066 Uiso 1 1 calc R U . . .
C01G C 0.9014(3) 0.6650(2) -0.1439(3) 0.0608(17) Uani 1 1 d G U . . .
C00W C 0.9645(3) 0.6764(3) -0.1138(3) 0.0634(18) Uani 1 1 d G U . . .
C04G C 0.9567(3) 0.7493(3) -0.1010(3) 0.0575(17) Uani 1 1 d G U . . .
H04G H 0.999787 0.757068 -0.080449 0.069 Uiso 1 1 calc R U . . .
C01W C 0.8858(3) 0.8108(3) -0.1184(3) 0.0642(18) Uani 1 1 d G U . . .
C02G C 1.0208(6) 0.8676(5) -0.2540(6) 0.090(3) Uani 1 1 d D U . . .
H02A H 1.064428 0.880452 -0.290652 0.108 Uiso 1 1 calc R U . . .
H02B H 1.044768 0.819414 -0.209870 0.108 Uiso 1 1 calc R U . . .
C02I C 0.5008(5) 0.8187(5) 0.2865(5) 0.0556(17) Uani 1 1 d . U . . .
H02I H 0.525355 0.861222 0.282746 0.067 Uiso 1 1 calc R U . . .
C02J C 0.4736(5) 0.6915(5) -0.3159(5) 0.0585(18) Uani 1 1 d . U . . .
H02N H 0.508045 0.658256 -0.340933 0.070 Uiso 1 1 calc R U . . .
C02Q C 0.2444(5) 0.3124(5) -0.3596(6) 0.0651(19) Uani 1 1 d . U . . .
C02R C 1.0624(4) 0.0557(5) 0.4968(5) 0.072(2) Uani 1 1 d D U . . .
H02C H 1.095936 -0.001085 0.506093 0.087 Uiso 1 1 calc R U . . .
H02D H 1.047081 0.080070 0.443365 0.087 Uiso 1 1 calc R U . . .
C02S C -0.0291(5) 0.2577(5) -0.0705(5) 0.0658(19) Uani 1 1 d D U . . .
H02P H -0.063822 0.257756 -0.026021 0.079 Uiso 1 1 calc R U . . .
H02Q H -0.038636 0.315141 -0.106978 0.079 Uiso 1 1 calc R U . . .
C02X C 1.1622(5) 0.2793(4) 0.4469(5) 0.0575(18) Uani 1 1 d D U . . .
H02E H 1.194852 0.318455 0.441775 0.069 Uiso 1 1 calc R U . . .
H02F H 1.126031 0.277515 0.490758 0.069 Uiso 1 1 calc R U . . .
C02Y C 0.9592(5) 0.9233(5) -0.1473(4) 0.069(2) Uani 1 1 d D U . . .
H02G H 1.002936 0.880640 -0.115504 0.083 Uiso 1 1 calc R U . . .
H02H H 0.952018 0.974137 -0.135943 0.083 Uiso 1 1 calc R U . . .
C037 C 0.3809(5) 0.8260(5) 0.1011(5) 0.0588(18) Uani 1 1 d . U . . .
C038 C 0.2470(5) 0.9101(5) -0.3292(5) 0.073(2) Uani 1 1 d D U . . .
H03E H 0.189810 0.932205 -0.342429 0.088 Uiso 1 1 calc R U . . .
H03F H 0.252221 0.908366 -0.277813 0.088 Uiso 1 1 calc R U . . .
C03C C 0.0765(6) 0.1725(5) 0.0214(6) 0.0663(19) Uani 1 1 d . U . . .
C03D C 0.4232(5) 0.7610(5) 0.2335(5) 0.0569(17) Uani 1 1 d . U . . .
C03L C 0.4951(5) 0.7536(5) 0.3549(5) 0.0580(17) Uani 1 1 d . U . . .
C03P C 1.1118(4) 0.1065(5) 0.5109(4) 0.062(2) Uani 1 1 d D U . . .
H03A H 1.136742 0.075360 0.560641 0.075 Uiso 1 1 calc R U . . .
H03C H 1.075310 0.158423 0.513068 0.075 Uiso 1 1 calc R U . . .
C03R C 0.4103(6) 0.3399(4) 0.4409(5) 0.075(2) Uani 1 1 d D U . . .
H03G H 0.377003 0.346366 0.484465 0.090 Uiso 1 1 calc R U . . .
H03J H 0.455705 0.364445 0.437751 0.090 Uiso 1 1 calc R U . . .
C03S C 0.7825(6) 0.1988(6) 0.4910(5) 0.071(2) Uani 1 1 d . U . . .
C041 C 0.9617(6) 0.8431(5) -0.2891(5) 0.078(2) Uani 1 1 d D U . . .
H04A H 0.913262 0.840507 -0.256823 0.094 Uiso 1 1 calc R U . . .
H04B H 0.945475 0.887017 -0.338343 0.094 Uiso 1 1 calc R U . . .
C042 C 0.5061(5) 0.7080(5) -0.2581(5) 0.0637(18) Uani 1 1 d . U . . .
C043 C 0.2356(5) 0.8016(5) -0.3712(5) 0.0618(19) Uani 1 1 d . U . . .
C04A C 0.8774(5) 0.0895(5) 0.4507(5) 0.072(2) Uani 1 1 d D U . . .
H04C H 0.913608 0.088689 0.407270 0.086 Uiso 1 1 calc R U . . .
H04D H 0.830261 0.072178 0.443834 0.086 Uiso 1 1 calc R U . . .
C04B C 0.9869(4) 0.0506(5) 0.5449(5) 0.071(2) Uani 1 1 d D U . . .
H04E H 0.963393 0.105680 0.548556 0.085 Uiso 1 1 calc R U . . .
H04I H 1.003190 0.011533 0.596069 0.085 Uiso 1 1 calc R U . . .
C04C C 0.6450(6) 0.7032(5) -0.3114(5) 0.078(2) Uani 1 1 d D U . . .
H04Z H 0.626568 0.690561 -0.351637 0.093 Uiso 1 1 calc R U . . .
H H 0.698953 0.666812 -0.296451 0.093 Uiso 1 1 calc R U . . .
C04D C 0.0987(5) 0.1970(6) -0.3166(6) 0.092(2) Uani 1 1 d D U . . .
H04 H 0.094969 0.232195 -0.370359 0.111 Uiso 1 1 calc R U . . .
HA H 0.098126 0.233017 -0.288095 0.111 Uiso 1 1 calc R U . . .
C04E C 0.2312(3) 0.1763(2) -0.1622(3) 0.0618(18) Uani 1 1 d G U . . .
H1 H 0.274976 0.130563 -0.160346 0.074 Uiso 1 1 calc R U . . .
C03G C 0.2166(3) 0.2460(3) -0.2272(2) 0.0607(17) Uani 1 1 d G U . . .
C049 C 0.1525(3) 0.3128(2) -0.2299(2) 0.0633(17) Uani 1 1 d G U . . .
C03W C 0.1030(3) 0.3100(2) -0.1675(3) 0.0614(17) Uani 1 1 d G U . . .
H03W H 0.059247 0.355671 -0.169298 0.074 Uiso 1 1 calc R U . . .
C01D C 0.1176(3) 0.2403(3) -0.1024(2) 0.0592(17) Uani 1 1 d G U . . .
C03Y C 0.1817(3) 0.1734(2) -0.09974(18) 0.0646(18) Uani 1 1 d DG U . . .
C04I C 0.4950(5) 0.8408(5) 0.4296(5) 0.068(2) Uani 1 1 d D U . . .
H04J H 0.533786 0.873062 0.401628 0.082 Uiso 1 1 calc R U . . .
H04K H 0.497824 0.832545 0.483197 0.082 Uiso 1 1 calc R U . . .
C04K C 0.9855(6) 0.9417(5) -0.2291(4) 0.073(2) Uani 1 1 d D U . . .
H04L H 1.025735 0.974472 -0.239672 0.088 Uiso 1 1 calc R U . . .
H04M H 0.938730 0.977179 -0.260797 0.088 Uiso 1 1 calc R U . . .
C04L C 1.2169(5) 0.1929(4) 0.4592(5) 0.067(2) Uani 1 1 d D U . . .
H04N H 1.240589 0.171068 0.509515 0.080 Uiso 1 1 calc R U . . .
H04O H 1.261185 0.198586 0.422025 0.080 Uiso 1 1 calc R U . . .
C04M C 1.1775(5) 0.1288(5) 0.4532(5) 0.072(2) Uani 1 1 d D U . . .
H04P H 1.154658 0.150077 0.402544 0.086 Uiso 1 1 calc R U . . .
H04Q H 1.219584 0.077551 0.457921 0.086 Uiso 1 1 calc R U . . .
C04P C 0.8156(6) 0.9478(5) -0.1203(5) 0.0674(19) Uani 1 1 d . U . . .
C04S C 0.6416(5) 0.0717(5) 0.2872(4) 0.071(2) Uani 1 1 d D U . . .
H2 H 0.666182 0.026256 0.268224 0.086 Uiso 1 1 calc R U . . .
HB H 0.670425 0.115703 0.264012 0.086 Uiso 1 1 calc R U . . .
C04T C 0.5280(5) 0.2158(6) 0.4414(6) 0.098(3) Uani 1 1 d D U . . .
H3 H 0.559597 0.216312 0.480893 0.118 Uiso 1 1 calc R U . . .
HC H 0.542386 0.255962 0.393646 0.118 Uiso 1 1 calc R U . . .
C04U C 0.9203(5) 0.0240(5) 0.5208(5) 0.080(2) Uani 1 1 d D U . . .
H04R H 0.943803 -0.027916 0.511039 0.096 Uiso 1 1 calc R U . . .
H04S H 0.880967 0.012616 0.562266 0.096 Uiso 1 1 calc R U . . .
C04V C 0.9165(7) 0.6579(5) -0.3132(5) 0.091(3) Uani 1 1 d D U . . .
H04T H 0.970051 0.622104 -0.316510 0.109 Uiso 1 1 calc R U . . .
H04U H 0.884302 0.659504 -0.353242 0.109 Uiso 1 1 calc R U . . .
C04X C 0.4433(6) 0.2499(5) 0.4571(6) 0.093(3) Uani 1 1 d D U . . .
H4 H 0.433603 0.221338 0.511075 0.111 Uiso 1 1 calc R U . . .
HD H 0.410722 0.233239 0.429242 0.111 Uiso 1 1 calc R U . . .
C04Y C 0.9934(5) 0.7608(5) -0.3005(6) 0.085(2) Uani 1 1 d D U . . .
H04V H 1.009715 0.715919 -0.251826 0.103 Uiso 1 1 calc R U . . .
H04W H 1.040657 0.762854 -0.334346 0.103 Uiso 1 1 calc R U . . .
C04Z C 0.5189(6) 0.8871(7) -0.3749(7) 0.111(3) Uani 1 1 d D U . . .
H5 H 0.511110 0.839523 -0.330075 0.133 Uiso 1 1 calc R U . . .
HE H 0.545244 0.917165 -0.354881 0.133 Uiso 1 1 calc R U . . .
C050 C 0.2930(5) 0.7507(5) 0.1955(5) 0.0638(19) Uani 1 1 d D U . . .
H05A H 0.268879 0.751265 0.150967 0.077 Uiso 1 1 calc R U . . .
H05B H 0.301515 0.694114 0.233426 0.077 Uiso 1 1 calc R U . . .
C051 C 0.2529(5) 0.1589(5) -0.3147(6) 0.076(2) Uani 1 1 d D U . . .
H05Q H 0.272992 0.166620 -0.366478 0.091 Uiso 1 1 calc R U . . .
H05R H 0.292731 0.113813 -0.279870 0.091 Uiso 1 1 calc R U . . .
C052 C 0.3422(4) 0.8463(5) 0.4273(5) 0.081(2) Uani 1 1 d D U . . .
H05C H 0.359212 0.791279 0.422431 0.098 Uiso 1 1 calc R U . . .
H05D H 0.329439 0.837969 0.480729 0.098 Uiso 1 1 calc R U . . .
C056 C 0.4113(4) 0.8902(5) 0.4015(5) 0.073(2) Uani 1 1 d D U . . .
H05E H 0.413457 0.910854 0.346042 0.088 Uiso 1 1 calc R U . . .
H05F H 0.397358 0.939148 0.416692 0.088 Uiso 1 1 calc R U . . .
C057 C 0.9274(6) 0.7443(5) -0.3346(5) 0.085(2) Uani 1 1 d D U . . .
H05G H 0.876215 0.778775 -0.323568 0.102 Uiso 1 1 calc R U . . .
H05H H 0.935285 0.765703 -0.389607 0.102 Uiso 1 1 calc R U . . .
C059 C 0.2692(6) 0.8863(6) 0.3055(5) 0.096(3) Uani 1 1 d D U . . .
H05I H 0.236294 0.937779 0.269937 0.116 Uiso 1 1 calc R U . . .
H05J H 0.324737 0.880060 0.285882 0.116 Uiso 1 1 calc R U . . .
C05A C 0.2479(5) 0.9396(7) -0.0943(7) 0.119(4) Uani 1 1 d D U . . .
H10 H 0.212590 0.993110 -0.094712 0.143 Uiso 1 1 calc R U . . .
HF H 0.266415 0.906598 -0.042423 0.143 Uiso 1 1 calc R U . . .
C05B C 0.2398(6) 0.8139(6) 0.3052(5) 0.086(3) Uani 1 1 d D U . . .
H05K H 0.185910 0.816938 0.328606 0.103 Uiso 1 1 calc R U . . .
H05L H 0.275768 0.761675 0.336475 0.103 Uiso 1 1 calc R U . . .
C05D C 0.6494(7) 0.7924(5) -0.3409(6) 0.111(3) Uani 1 1 d D U . . .
H05S H 0.636352 0.814918 -0.300075 0.133 Uiso 1 1 calc R U . . .
H05T H 0.704295 0.795819 -0.359004 0.133 Uiso 1 1 calc R U . . .
C05F C 0.2357(5) 0.8111(5) 0.2272(5) 0.078(2) Uani 1 1 d D U . . .
H05M H 0.181739 0.804518 0.223648 0.094 Uiso 1 1 calc R U . . .
H05N H 0.237099 0.866990 0.191326 0.094 Uiso 1 1 calc R U . . .
C05H C -0.0204(7) 0.2159(6) -0.1838(6) 0.104(3) Uani 1 1 d D U . . .
H05U H -0.067008 0.250941 -0.215918 0.125 Uiso 1 1 calc R U . . .
H05V H 0.018609 0.249987 -0.194157 0.125 Uiso 1 1 calc R U . . .
C05I C 0.3693(5) 0.9454(6) -0.4217(6) 0.091(2) Uani 1 1 d D U . . .
H05W H 0.369254 0.988534 -0.472060 0.110 Uiso 1 1 calc R U . . .
H05X H 0.375277 0.891870 -0.427891 0.110 Uiso 1 1 calc R U . . .
C05K C 0.5579(6) 0.1327(6) 0.4355(6) 0.110(3) Uani 1 1 d D U . . .
H05Y H 0.517056 0.125336 0.408452 0.132 Uiso 1 1 calc R U . . .
HG H 0.559533 0.091526 0.487102 0.132 Uiso 1 1 calc R U . . .
C05L C 0.2678(6) 0.8974(6) 0.3805(5) 0.087(3) Uani 1 1 d D U . . .
H05O H 0.220312 0.881703 0.409618 0.104 Uiso 1 1 calc R U . . .
H05P H 0.262079 0.956562 0.371109 0.104 Uiso 1 1 calc R U . . .
C05O C -0.0485(7) 0.2027(7) -0.1051(6) 0.100(3) Uani 1 1 d D U . . .
H05Z H -0.024840 0.144467 -0.073794 0.120 Uiso 1 1 calc R U . . .
HH H -0.107158 0.210706 -0.103384 0.120 Uiso 1 1 calc R U . . .
C05P C 0.0264(6) 0.1642(7) -0.2950(6) 0.105(3) Uani 1 1 d D U . . .
H05 H 0.034159 0.112612 -0.305186 0.127 Uiso 1 1 calc R U . . .
HI H -0.020775 0.205293 -0.322725 0.127 Uiso 1 1 calc R U . . .
C05R C 0.4372(5) 0.9399(7) -0.3772(7) 0.107(3) Uani 1 1 d D U . . .
H6 H 0.443222 0.997081 -0.392802 0.128 Uiso 1 1 calc R U . . .
HJ H 0.417994 0.925039 -0.324549 0.128 Uiso 1 1 calc R U . . .
C05S C 0.1764(5) 0.1353(6) -0.3045(7) 0.101(3) Uani 1 1 d D U . . .
H7 H 0.178246 0.104353 -0.338097 0.121 Uiso 1 1 calc R U . . .
HK H 0.175380 0.095482 -0.252615 0.121 Uiso 1 1 calc R U . . .
C05W C 0.2927(5) 0.9664(6) -0.3816(6) 0.106(3) Uani 1 1 d D U . . .
H8 H 0.302926 0.999133 -0.353689 0.127 Uiso 1 1 calc R U . . .
HL H 0.254677 1.005449 -0.421433 0.127 Uiso 1 1 calc R U . . .
C05Y C 0.6499(7) 0.0394(6) 0.3716(5) 0.112(3) Uani 1 1 d D U . . .
H9 H 0.610710 0.006153 0.395487 0.134 Uiso 1 1 calc R U . . .
HM H 0.704109 0.002988 0.385542 0.134 Uiso 1 1 calc R U . . .
C061 C 0.6363(6) 0.1094(6) 0.3995(6) 0.103(3) Uani 1 1 d D U . . .
H06A H 0.678600 0.095315 0.436038 0.124 Uiso 1 1 calc R U . . .
H06B H 0.643705 0.158933 0.356628 0.124 Uiso 1 1 calc R U . . .
C29 C 0.0165(8) 0.1480(7) -0.2127(6) 0.117(3) Uani 1 1 d D U . . .
H29A H -0.015250 0.106271 -0.192020 0.141 Uiso 1 1 calc R U . . .
H29B H 0.070246 0.121515 -0.190516 0.141 Uiso 1 1 calc R U . . .
C38 C 0.5918(7) 0.8426(7) -0.4038(6) 0.130(4) Uani 1 1 d D U . . .
H38A H 0.616649 0.882690 -0.443790 0.156 Uiso 1 1 calc R U . . .
H38B H 0.577983 0.805812 -0.425348 0.156 Uiso 1 1 calc R U . . .
Cl6 Cl 0.7401(4) 0.9476(4) -0.3218(3) 0.217(2) Uani 1 1 d D U . . .
Cl2 Cl 0.8565(5) 0.1553(4) 0.6801(4) 0.226(3) Uani 1 1 d D U . . .
Cl5 Cl 0.7790(4) 0.9186(4) -0.4627(3) 0.199(2) Uani 1 1 d D U . . .
Cl1 Cl 0.7367(5) 0.2557(4) 0.7308(4) 0.241(3) Uani 1 1 d D U . . .
C7 C 1.2187(8) 0.6516(7) -0.1644(7) 0.114(4) Uani 1 1 d D U . . .
H7A H 1.224689 0.697262 -0.210777 0.171 Uiso 1 1 calc R U . . .
H7B H 1.261849 0.639572 -0.130143 0.171 Uiso 1 1 calc R U . . .
H7C H 1.167087 0.667371 -0.140655 0.171 Uiso 1 1 calc R U . . .
C12 C 1.2537(10) 0.4963(6) -0.1296(8) 0.135(4) Uani 1 1 d D U . . .
H12A H 1.308927 0.494238 -0.119552 0.162 Uiso 1 1 calc R U . . .
H12B H 1.223318 0.493002 -0.082284 0.162 Uiso 1 1 calc R U . . .
C14 C 0.7635(8) 0.1604(7) 0.7205(9) 0.205(8) Uani 1 1 d D U . . .
H14A H 0.765049 0.115137 0.769751 0.246 Uiso 1 1 calc R U . . .
H14B H 0.725542 0.156865 0.687897 0.246 Uiso 1 1 calc R U . . .
C17 C 1.2222(10) 0.5793(6) -0.1813(8) 0.141(4) Uani 1 1 d D U . . .
H17A H 1.253508 0.584857 -0.228442 0.170 Uiso 1 1 calc R U . . .
H17B H 1.166989 0.582533 -0.192737 0.170 Uiso 1 1 calc R U . . .
C22 C 1.2945(10) 0.3377(7) -0.0903(7) 0.136(4) Uani 1 1 d D U . . .
H22A H 1.350679 0.334868 -0.082588 0.163 Uiso 1 1 calc R U . . .
H22B H 1.295351 0.299400 -0.116511 0.163 Uiso 1 1 calc R U . . .
C25 C 1.2587(11) 0.4197(7) -0.1388(8) 0.150(4) Uani 1 1 d D U . . .
H25A H 1.202796 0.419705 -0.144546 0.181 Uiso 1 1 calc R U . . .
H25B H 1.284891 0.424929 -0.188173 0.181 Uiso 1 1 calc R U . . .
C26 C 1.2574(9) 0.3076(7) -0.0174(7) 0.128(4) Uani 1 1 d D U . . .
H26A H 1.219397 0.277136 -0.019892 0.192 Uiso 1 1 calc R U . . .
H26B H 1.229033 0.354504 -0.002528 0.192 Uiso 1 1 calc R U . . .
H26C H 1.298498 0.270773 0.019423 0.192 Uiso 1 1 calc R U . . .
C50 C 0.7176(10) 0.9758(12) -0.4143(6) 0.180(6) Uani 1 1 d D U . . .
H50A H 0.718806 1.034481 -0.440327 0.216 Uiso 1 1 calc R U . . .
H50B H 0.662215 0.972264 -0.416781 0.216 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
Cl3 C05A 1.713(9) . ?
Cl4 C05A 1.727(8) . ?
O6 C010 1.206(8) . ?
O11 C025 1.242(9) . ?
O7 C00T 1.210(10) . ?
O1 C00N 1.230(10) . ?
O4 C037 1.205(9) . ?
N5 C00Y 1.411(10) . ?
N5 C010 1.358(10) . ?
N5 C01G 1.401(7) . ?
O12 C01Z 1.258(9) . ?
O8 C043 1.316(10) . ?
N9 C01S 1.376(10) . ?
N9 C038 1.476(10) . ?
N9 C043 1.334(11) . ?
O3 C028 1.169(9) . ?
N1 C00N 1.325(10) . ?
N1 C02P 1.429(7) . ?
N1 C02X 1.557(10) . ?
O9 C02Q 1.264(10) . ?
N7 C015 1.514(10) . ?
N7 C027 1.360(7) . ?
N7 C01Z 1.403(10) . ?
N2 C023 1.399(8) . ?
N2 C03S 1.411(11) . ?
N2 C04A 1.510(10) . ?
O2 C03S 1.203(11) . ?
N12 C02S 1.535(10) . ?
N12 C03C 1.320(11) . ?
N12 C01D 1.391(8) . ?
O10 C03C 1.293(11) . ?
N3 C028 1.420(11) . ?
N3 C03L 1.408(10) . ?
N3 C04I 1.507(10) . ?
N6 C01W 1.456(7) . ?
N6 C02Y 1.483(10) . ?
N6 C04P 1.340(10) . ?
C00N C036 1.479(9) . ?
N10 C00T 1.307(11) . ?
N10 C042 1.435(11) . ?
N10 C04C 1.456(11) . ?
N11 C02Q 1.374(11) . ?
N11 C03G 1.436(8) . ?
N11 C051 1.577(10) . ?
N8 C01X 1.417(7) . ?
N8 C025 1.365(10) . ?
N8 C04S 1.535(10) . ?
C00R C00T 1.5502(14) . ?
C00R C00X 1.420(11) . ?
C00R C01Y 1.411(11) . ?
O5 C04P 1.249(9) . ?
C00U H00U 0.9500 . ?
C00U C02K 1.3900 . ?
C00U C01L 1.3900 . ?
C02K C04O 1.3900 . ?
C02K C01M 1.519(9) . ?
C04O C034 1.3900 . ?
C04O C043 1.496(9) . ?
C034 H034 0.9500 . ?
C034 C02W 1.3900 . ?
C02W C01L 1.3900 . ?
C02W C03Q 1.5520(14) . ?
C01L H01L 0.9500 . ?
N4 C037 1.366(11) . ?
N4 C03D 1.430(10) . ?
N4 C050 1.554(10) . ?
C00X C01T 1.369(11) . ?
C00X C02C 1.426(11) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C04V 1.529(7) . ?
C00Z C02B 1.3900 . ?
C00Z C040 1.3900 . ?
C00Z C011 1.5527(14) . ?
C02B H02J 0.9500 . ?
C02B C02U 1.3900 . ?
C02U C044 1.3900 . ?
C02U C025 1.454(8) . ?
C044 C04J 1.3900 . ?
C044 C035 1.549(5) . ?
C04J H04X 0.9500 . ?
C04J C040 1.3900 . ?
C040 H040 0.9500 . ?
C010 C01R 1.5493(14) . ?
C011 C02O 1.3900 . ?
C011 C026 1.3900 . ?
C02O H02O 0.9500 . ?
C02O C04N 1.3900 . ?
C04N H04Y 0.9500 . ?
C04N C04Q 1.3900 . ?
C04Q C03Z 1.3900 . ?
C04Q C03Y 1.5522(14) . ?
C03Z C026 1.3900 . ?
C03Z C03C 1.498(9) . ?
C026 H026 0.9500 . ?
C012 C01C 1.3900 . ?
C012 C016 1.3900 . ?
C012 C024 1.5524(14) . ?
C01C H01C 0.9500 . ?
C01C C03F 1.3900 . ?
C03F C048 1.3900 . ?
C03F C037 1.487(10) . ?
C048 C047 1.3900 . ?
C048 C01B 1.539(9) . ?
C047 H047 0.9500 . ?
C047 C016 1.3900 . ?
C016 H016 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01S 1.443(11) . ?
C014 C02C 1.363(11) . ?
C015 H01B 0.9900 . ?
C015 H01D 0.9900 . ?
C015 C03R 1.484(7) . ?
C017 C01I 1.3900 . ?
C017 C03O 1.3900 . ?
C017 C02H 1.554(5) . ?
C01I H01I 0.9500 . ?
C01I C01R 1.3900 . ?
C01R C01N 1.3900 . ?
C01N C03U 1.3900 . ?
C01N C00W 1.531(5) . ?
C03U H03U 0.9500 . ?
C03U C03O 1.3900 . ?
C03O H03O 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01Q 1.375(11) . ?
C018 C03D 1.382(11) . ?
C019 C02Z 1.3900 . ?
C019 C022 1.3900 . ?
C019 C046 1.5512(14) . ?
C02Z H02Z 0.9500 . ?
C02Z C04F 1.3900 . ?
C04F H04F 0.9500 . ?
C04F C02E 1.3900 . ?
C02E C02L 1.3900 . ?
C02E C02A 1.5517(14) . ?
C02L H02L 0.9500 . ?
C02L C022 1.3900 . ?
C022 C03S 1.463(11) . ?
C01A H01A 0.9500 . ?
C01A C023 1.3900 . ?
C01A C033 1.3900 . ?
C023 C046 1.3900 . ?
C046 C031 1.3900 . ?
C031 H031 0.9500 . ?
C031 C02P 1.3900 . ?
C02P C033 1.3900 . ?
C033 C03N 1.548(5) . ?
C01B C02I 1.394(11) . ?
C01B C03D 1.369(11) . ?
C01E H01E 0.9500 . ?
C01E C029 1.3900 . ?
C01E C02H 1.3900 . ?
C029 H029 0.9500 . ?
C029 C03N 1.3900 . ?
C03N C036 1.3900 . ?
C036 C03H 1.3900 . ?
C03H H03H 0.9500 . ?
C03H C02H 1.3900 . ?
C01F C03E 1.3900 . ?
C01F C03V 1.3900 . ?
C01F C02F 1.552(5) . ?
C03E C04H 1.3900 . ?
C03E C04P 1.540(10) . ?
C04H H04H 0.9500 . ?
C04H C024 1.3900 . ?
C024 C02M 1.3900 . ?
C02M H02M 0.9500 . ?
C02M C03V 1.3900 . ?
C03V H03V 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01T 1.437(12) . ?
C01H C020 1.483(11) . ?
C01K H01K 0.9500 . ?
C01K C02T 1.3900 . ?
C01K C01X 1.3900 . ?
C02T C027 1.3900 . ?
C02T C01P 1.534(5) . ?
C027 C02D 1.3900 . ?
C02D H02K 0.9500 . ?
C02D C035 1.3900 . ?
C035 C01X 1.3900 . ?
C01M C01S 1.439(11) . ?
C01M C02J 1.358(11) . ?
C01P C01O 1.3900 . ?
C01P C02N 1.3900 . ?
C01O H01O 0.9500 . ?
C01O C03I 1.3900 . ?
C03I H03I 0.9500 . ?
C03I C03J 1.3900 . ?
C03J C03K 1.3900 . ?
C03J C020 1.494(9) . ?
C03K H03K 0.9500 . ?
C03K C02N 1.3900 . ?
C02N C01Z 1.446(10) . ?
C01Q C03M 1.522(8) . ?
C01Q C03L 1.384(10) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C039 1.3900 . ?
C01U C03M 1.3900 . ?
C039 H039 0.9500 . ?
C039 C02A 1.3900 . ?
C02A C03B 1.3900 . ?
C03B H03B 0.9500 . ?
C03B C01J 1.3900 . ?
C01J C03M 1.3900 . ?
C01J C028 1.473(9) . ?
C01V C021 1.3900 . ?
C01V C03X 1.3900 . ?
C01V C049 1.536(4) . ?
C021 C030 1.3900 . ?
C021 C02Q 1.464(9) . ?
C030 H030 0.9500 . ?
C030 C03Q 1.3900 . ?
C03Q C03A 1.3900 . ?
C03A H03D 0.9500 . ?
C03A C03X 1.3900 . ?
C03X H03X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C020 1.400(11) . ?
C02C C042 1.433(11) . ?
C02F C02V 1.3900 . ?
C02F C01W 1.3900 . ?
C02V H02V 0.9500 . ?
C02V C01G 1.3900 . ?
C01G C00W 1.3900 . ?
C00W C04G 1.3900 . ?
C04G H04G 0.9500 . ?
C04G C01W 1.3900 . ?
C02G H02A 0.9900 . ?
C02G H02B 0.9900 . ?
C02G C041 1.527(7) . ?
C02G C04K 1.532(7) . ?
C02I H02I 0.9500 . ?
C02I C03L 1.412(11) . ?
C02J H02N 0.9500 . ?
C02J C042 1.458(12) . ?
C02R H02C 0.9900 . ?
C02R H02D 0.9900 . ?
C02R C03P 1.520(7) . ?
C02R C04B 1.522(7) . ?
C02S H02P 0.9900 . ?
C02S H02Q 0.9900 . ?
C02S C05O 1.503(7) . ?
C02X H02E 0.9900 . ?
C02X H02F 0.9900 . ?
C02X C04L 1.534(7) . ?
C02Y H02G 0.9900 . ?
C02Y H02H 0.9900 . ?
C02Y C04K 1.526(7) . ?
C038 H03E 0.9900 . ?
C038 H03F 0.9900 . ?
C038 C05W 1.473(7) . ?
C03P H03A 0.9900 . ?
C03P H03C 0.9900 . ?
C03P C04M 1.526(7) . ?
C03R H03G 0.9900 . ?
C03R H03J 0.9900 . ?
C03R C04X 1.485(7) . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C041 C04Y 1.521(7) . ?
C04A H04C 0.9900 . ?
C04A H04D 0.9900 . ?
C04A C04U 1.526(7) . ?
C04B H04E 0.9900 . ?
C04B H04I 0.9900 . ?
C04B C04U 1.541(7) . ?
C04C H04Z 0.9900 . ?
C04C H 0.9900 . ?
C04C C05D 1.510(7) . ?
C04D H04 0.9900 . ?
C04D HA 0.9900 . ?
C04D C05P 1.484(7) . ?
C04D C05S 1.475(7) . ?
C04E H1 0.9500 . ?
C04E C03G 1.3900 . ?
C04E C03Y 1.3900 . ?
C03G C049 1.3900 . ?
C049 C03W 1.3900 . ?
C03W H03W 0.9500 . ?
C03W C01D 1.3900 . ?
C01D C03Y 1.3900 . ?
C04I H04J 0.9900 . ?
C04I H04K 0.9900 . ?
C04I C056 1.522(7) . ?
C04K H04L 0.9900 . ?
C04K H04M 0.9900 . ?
C04L H04N 0.9900 . ?
C04L H04O 0.9900 . ?
C04L C04M 1.535(7) . ?
C04M H04P 0.9900 . ?
C04M H04Q 0.9900 . ?
C04S H2 0.9900 . ?
C04S HB 0.9900 . ?
C04S C05Y 1.516(7) . ?
C04T H3 0.9900 . ?
C04T HC 0.9900 . ?
C04T C04X 1.479(7) . ?
C04T C05K 1.486(7) . ?
C04U H04R 0.9900 . ?
C04U H04S 0.9900 . ?
C04V H04T 0.9900 . ?
C04V H04U 0.9900 . ?
C04V C057 1.511(7) . ?
C04X H4 0.9900 . ?
C04X HD 0.9900 . ?
C04Y H04V 0.9900 . ?
C04Y H04W 0.9900 . ?
C04Y C057 1.528(7) . ?
C04Z H5 0.9900 . ?
C04Z HE 0.9900 . ?
C04Z C05R 1.476(7) . ?
C04Z C38 1.477(7) . ?
C050 H05A 0.9900 . ?
C050 H05B 0.9900 . ?
C050 C05F 1.521(7) . ?
C051 H05Q 0.9900 . ?
C051 H05R 0.9900 . ?
C051 C05S 1.475(7) . ?
C052 H05C 0.9900 . ?
C052 H05D 0.9900 . ?
C052 C056 1.551(7) . ?
C052 C05L 1.527(7) . ?
C056 H05E 0.9900 . ?
C056 H05F 0.9900 . ?
C057 H05G 0.9900 . ?
C057 H05H 0.9900 . ?
C059 H05I 0.9900 . ?
C059 H05J 0.9900 . ?
C059 C05B 1.524(7) . ?
C059 C05L 1.525(7) . ?
C05A H10 0.9900 . ?
C05A HF 0.9900 . ?
C05B H05K 0.9900 . ?
C05B H05L 0.9900 . ?
C05B C05F 1.531(7) . ?
C05D H05S 0.9900 . ?
C05D H05T 0.9900 . ?
C05D C38 1.499(8) . ?
C05F H05M 0.9900 . ?
C05F H05N 0.9900 . ?
C05H H05U 0.9900 . ?
C05H H05V 0.9900 . ?
C05H C05O 1.490(7) . ?
C05H C29 1.488(7) . ?
C05I H05W 0.9900 . ?
C05I H05X 0.9900 . ?
C05I C05R 1.495(7) . ?
C05I C05W 1.492(7) . ?
C05K H05Y 0.9900 . ?
C05K HG 0.9900 . ?
C05K C061 1.487(7) . ?
C05L H05O 0.9900 . ?
C05L H05P 0.9900 . ?
C05O H05Z 0.9900 . ?
C05O HH 0.9900 . ?
C05P H05 0.9900 . ?
C05P HI 0.9900 . ?
C05P C29 1.497(7) . ?
C05R H6 0.9900 . ?
C05R HJ 0.9900 . ?
C05S H7 0.9900 . ?
C05S HK 0.9900 . ?
C05W H8 0.9900 . ?
C05W HL 0.9900 . ?
C05Y H9 0.9900 . ?
C05Y HM 0.9900 . ?
C05Y C061 1.499(7) . ?
C061 H06A 0.9900 . ?
C061 H06B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Cl6 C50 1.718(9) . ?
Cl2 C14 1.708(10) . ?
Cl5 C50 1.722(9) . ?
Cl1 C14 1.729(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C17 1.440(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C17 1.446(9) . ?
C12 C25 1.432(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C25 1.427(9) . ?
C22 C26 1.448(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C010 N5 C00Y 117.0(6) . . ?
C010 N5 C01G 120.9(6) . . ?
C01G N5 C00Y 122.0(6) . . ?
C01S N9 C038 119.3(7) . . ?
C043 N9 C01S 119.8(6) . . ?
C043 N9 C038 120.0(7) . . ?
C00N N1 C02P 122.5(6) . . ?
C00N N1 C02X 117.3(7) . . ?
C02P N1 C02X 117.9(6) . . ?
C027 N7 C015 123.7(6) . . ?
C027 N7 C01Z 118.1(6) . . ?
C01Z N7 C015 118.1(7) . . ?
C023 N2 C03S 121.6(7) . . ?
C023 N2 C04A 118.1(6) . . ?
C03S N2 C04A 118.2(7) . . ?
C03C N12 C02S 118.5(8) . . ?
C03C N12 C01D 121.5(7) . . ?
C01D N12 C02S 118.9(7) . . ?
C028 N3 C04I 118.8(7) . . ?
C03L N3 C028 122.8(7) . . ?
C03L N3 C04I 117.3(6) . . ?
C01W N6 C02Y 119.4(6) . . ?
C04P N6 C01W 120.2(6) . . ?
C04P N6 C02Y 120.1(7) . . ?
O1 C00N N1 122.8(8) . . ?
O1 C00N C036 122.1(8) . . ?
N1 C00N C036 115.1(7) . . ?
C00T N10 C042 121.7(7) . . ?
C00T N10 C04C 116.0(7) . . ?
C042 N10 C04C 120.3(7) . . ?
C02Q N11 C03G 119.8(6) . . ?
C02Q N11 C051 118.2(7) . . ?
C03G N11 C051 120.8(6) . . ?
C01X N8 C04S 121.4(6) . . ?
C025 N8 C01X 121.8(6) . . ?
C025 N8 C04S 116.8(6) . . ?
C00X C00R C00T 121.4(7) . . ?
C01Y C00R C00T 117.2(7) . . ?
C01Y C00R C00X 121.5(6) . . ?
O7 C00T N10 125.4(6) . . ?
O7 C00T C00R 119.7(8) . . ?
N10 C00T C00R 114.9(8) . . ?
C02K C00U H00U 120.0 . . ?
C02K C00U C01L 120.0 . . ?
C01L C00U H00U 120.0 . . ?
C00U C02K C01M 119.4(4) . . ?
C04O C02K C00U 120.0 . . ?
C04O C02K C01M 115.7(4) . . ?
C02K C04O C043 116.8(5) . . ?
C034 C04O C02K 120.0 . . ?
C034 C04O C043 123.1(5) . . ?
C04O C034 H034 120.0 . . ?
C04O C034 C02W 120.0 . . ?
C02W C034 H034 120.0 . . ?
C034 C02W C01L 120.0 . . ?
C034 C02W C03Q 116.2(4) . . ?
C01L C02W C03Q 117.5(4) . . ?
C00U C01L H01L 120.0 . . ?
C02W C01L C00U 120.0 . . ?
C02W C01L H01L 120.0 . . ?
C037 N4 C03D 124.4(7) . . ?
C037 N4 C050 115.9(7) . . ?
C03D N4 C050 115.8(6) . . ?
C00R C00X C02C 116.8(7) . . ?
C01T C00X C00R 118.4(8) . . ?
C01T C00X C02C 124.1(8) . . ?
N5 C00Y H00A 108.0 . . ?
N5 C00Y H00B 108.0 . . ?
N5 C00Y C04V 117.2(7) . . ?
H00A C00Y H00B 107.2 . . ?
C04V C00Y H00A 108.0 . . ?
C04V C00Y H00B 108.0 . . ?
C02B C00Z C040 120.0 . . ?
C02B C00Z C011 119.2(3) . . ?
C040 C00Z C011 117.5(3) . . ?
C00Z C02B H02J 120.0 . . ?
C02U C02B C00Z 120.0 . . ?
C02U C02B H02J 120.0 . . ?
C02B C02U C044 120.0 . . ?
C02B C02U C025 121.3(4) . . ?
C044 C02U C025 118.4(4) . . ?
C02U C044 C035 116.3(3) . . ?
C04J C044 C02U 120.0 . . ?
C04J C044 C035 119.9(3) . . ?
C044 C04J H04X 120.0 . . ?
C044 C04J C040 120.0 . . ?
C040 C04J H04X 120.0 . . ?
C00Z C040 H040 120.0 . . ?
C04J C040 C00Z 120.0 . . ?
C04J C040 H040 120.0 . . ?
O6 C010 N5 127.2(4) . . ?
O6 C010 C01R 118.5(6) . . ?
N5 C010 C01R 114.1(6) . . ?
C02O C011 C00Z 117.8(4) . . ?
C02O C011 C026 120.0 . . ?
C026 C011 C00Z 117.0(4) . . ?
C011 C02O H02O 120.0 . . ?
C04N C02O C011 120.0 . . ?
C04N C02O H02O 120.0 . . ?
C02O C04N H04Y 120.0 . . ?
C02O C04N C04Q 120.0 . . ?
C04Q C04N H04Y 120.0 . . ?
C04N C04Q C03Y 121.1(4) . . ?
C03Z C04Q C04N 120.0 . . ?
C03Z C04Q C03Y 115.5(4) . . ?
C04Q C03Z C026 120.0 . . ?
C04Q C03Z C03C 117.6(5) . . ?
C026 C03Z C03C 122.4(5) . . ?
C011 C026 H026 120.0 . . ?
C03Z C026 C011 120.0 . . ?
C03Z C026 H026 120.0 . . ?
C01C C012 C016 120.0 . . ?
C01C C012 C024 119.3(4) . . ?
C016 C012 C024 115.8(4) . . ?
C012 C01C H01C 120.0 . . ?
C012 C01C C03F 120.0 . . ?
C03F C01C H01C 120.0 . . ?
C01C C03F C037 119.5(5) . . ?
C048 C03F C01C 120.0 . . ?
C048 C03F C037 120.4(5) . . ?
C03F C048 C047 120.0 . . ?
C03F C048 C01B 115.8(4) . . ?
C047 C048 C01B 119.8(4) . . ?
C048 C047 H047 120.0 . . ?
C016 C047 C048 120.0 . . ?
C016 C047 H047 120.0 . . ?
C012 C016 H016 120.0 . . ?
C047 C016 C012 120.0 . . ?
C047 C016 H016 120.0 . . ?
C01S C014 H014 119.4 . . ?
C02C C014 H014 119.4 . . ?
C02C C014 C01S 121.3(7) . . ?
N7 C015 H01B 109.0 . . ?
N7 C015 H01D 109.0 . . ?
H01B C015 H01D 107.8 . . ?
C03R C015 N7 112.9(7) . . ?
C03R C015 H01B 109.0 . . ?
C03R C015 H01D 109.0 . . ?
C01I C017 C03O 120.0 . . ?
C01I C017 C02H 117.6(3) . . ?
C03O C017 C02H 117.7(3) . . ?
C017 C01I H01I 120.0 . . ?
C017 C01I C01R 120.0 . . ?
C01R C01I H01I 120.0 . . ?
C01I C01R C010 119.6(4) . . ?
C01N C01R C010 120.4(4) . . ?
C01N C01R C01I 120.0 . . ?
C01R C01N C03U 120.0 . . ?
C01R C01N C00W 115.5(3) . . ?
C03U C01N C00W 121.8(4) . . ?
C01N C03U H03U 120.0 . . ?
C03O C03U C01N 120.0 . . ?
C03O C03U H03U 120.0 . . ?
C017 C03O H03O 120.0 . . ?
C03U C03O C017 120.0 . . ?
C03U C03O H03O 120.0 . . ?
C01Q C018 H018 120.4 . . ?
C01Q C018 C03D 119.1(8) . . ?
C03D C018 H018 120.4 . . ?
C02Z C019 C022 120.0 . . ?
C02Z C019 C046 119.5(4) . . ?
C022 C019 C046 116.0(4) . . ?
C019 C02Z H02Z 120.0 . . ?
C019 C02Z C04F 120.0 . . ?
C04F C02Z H02Z 120.0 . . ?
C02Z C04F H04F 120.0 . . ?
C02E C04F C02Z 120.0 . . ?
C02E C04F H04F 120.0 . . ?
C04F C02E C02L 120.0 . . ?
C04F C02E C02A 117.0(4) . . ?
C02L C02E C02A 119.5(4) . . ?
C02E C02L H02L 120.0 . . ?
C022 C02L C02E 120.0 . . ?
C022 C02L H02L 120.0 . . ?
C019 C022 C03S 121.1(5) . . ?
C02L C022 C019 120.0 . . ?
C02L C022 C03S 118.9(5) . . ?
C023 C01A H01A 120.0 . . ?
C023 C01A C033 120.0 . . ?
C033 C01A H01A 120.0 . . ?
C01A C023 N2 120.3(5) . . ?
C01A C023 C046 120.0 . . ?
C046 C023 N2 116.9(5) . . ?
C023 C046 C019 113.9(4) . . ?
C023 C046 C031 120.0 . . ?
C031 C046 C019 122.3(4) . . ?
C046 C031 H031 120.0 . . ?
C02P C031 C046 120.0 . . ?
C02P C031 H031 120.0 . . ?
C031 C02P N1 121.5(4) . . ?
C033 C02P N1 117.0(4) . . ?
C033 C02P C031 120.0 . . ?
C01A C033 C03N 121.6(4) . . ?
C02P C033 C01A 120.0 . . ?
C02P C033 C03N 113.8(4) . . ?
C02I C01B C048 120.8(7) . . ?
C03D C01B C048 117.9(7) . . ?
C03D C01B C02I 121.2(8) . . ?
C029 C01E H01E 120.0 . . ?
C029 C01E C02H 120.0 . . ?
C02H C01E H01E 120.0 . . ?
C01E C029 H029 120.0 . . ?
C01E C029 C03N 120.0 . . ?
C03N C029 H029 120.0 . . ?
C029 C03N C033 121.4(4) . . ?
C036 C03N C033 115.9(4) . . ?
C036 C03N C029 120.0 . . ?
C03N C036 C00N 121.1(5) . . ?
C03H C036 C00N 118.8(5) . . ?
C03H C036 C03N 120.0 . . ?
C036 C03H H03H 120.0 . . ?
C036 C03H C02H 120.0 . . ?
C02H C03H H03H 120.0 . . ?
C01E C02H C017 119.1(3) . . ?
C03H C02H C017 115.9(3) . . ?
C03H C02H C01E 120.0 . . ?
C03E C01F C03V 120.0 . . ?
C03E C01F C02F 114.0(4) . . ?
C03V C01F C02F 121.6(4) . . ?
C01F C03E C04P 121.7(4) . . ?
C04H C03E C01F 120.0 . . ?
C04H C03E C04P 118.3(4) . . ?
C03E C04H H04H 120.0 . . ?
C024 C04H C03E 120.0 . . ?
C024 C04H H04H 120.0 . . ?
C04H C024 C012 120.0(4) . . ?
C04H C024 C02M 120.0 . . ?
C02M C024 C012 115.3(4) . . ?
C024 C02M H02M 120.0 . . ?
C03V C02M C024 120.0 . . ?
C03V C02M H02M 120.0 . . ?
C01F C03V H03V 120.0 . . ?
C02M C03V C01F 120.0 . . ?
C02M C03V H03V 120.0 . . ?
C01T C01H H01H 120.8 . . ?
C01T C01H C020 118.4(7) . . ?
C020 C01H H01H 120.8 . . ?
C02T C01K H01K 120.0 . . ?
C02T C01K C01X 120.0 . . ?
C01X C01K H01K 120.0 . . ?
C01K C02T C027 120.0 . . ?
C01K C02T C01P 120.5(4) . . ?
C027 C02T C01P 115.0(3) . . ?
N7 C027 C02T 118.9(4) . . ?
N7 C027 C02D 119.1(4) . . ?
C02D C027 C02T 120.0 . . ?
C027 C02D H02K 120.0 . . ?
C027 C02D C035 120.0 . . ?
C035 C02D H02K 120.0 . . ?
C02D C035 C044 122.0(3) . . ?
C02D C035 C01X 120.0 . . ?
C01X C035 C044 113.2(3) . . ?
C01K C01X N8 122.8(4) . . ?
C035 C01X N8 114.2(4) . . ?
C035 C01X C01K 120.0 . . ?
C01S C01M C02K 116.7(6) . . ?
C02J C01M C02K 124.8(7) . . ?
C02J C01M C01S 117.4(8) . . ?
C01O C01P C02T 122.7(4) . . ?
C01O C01P C02N 120.0 . . ?
C02N C01P C02T 113.4(3) . . ?
C01P C01O H01O 120.0 . . ?
C03I C01O C01P 120.0 . . ?
C03I C01O H01O 120.0 . . ?
C01O C03I H03I 120.0 . . ?
C01O C03I C03J 120.0 . . ?
C03J C03I H03I 120.0 . . ?
C03I C03J C03K 120.0 . . ?
C03I C03J C020 114.5(4) . . ?
C03K C03J C020 121.2(4) . . ?
C03J C03K H03K 120.0 . . ?
C02N C03K C03J 120.0 . . ?
C02N C03K H03K 120.0 . . ?
C01P C02N C01Z 123.3(4) . . ?
C03K C02N C01P 120.0 . . ?
C03K C02N C01Z 116.7(4) . . ?
C018 C01Q C03M 124.3(6) . . ?
C018 C01Q C03L 118.6(7) . . ?
C03L C01Q C03M 116.5(7) . . ?
N9 C01S C014 121.7(7) . . ?
N9 C01S C01M 118.8(7) . . ?
C01M C01S C014 119.5(7) . . ?
C00X C01T C01H 121.5(8) . . ?
C00X C01T H01T 119.3 . . ?
C01H C01T H01T 119.3 . . ?
C039 C01U H01U 120.0 . . ?
C039 C01U C03M 120.0 . . ?
C03M C01U H01U 120.0 . . ?
C01U C039 H039 120.0 . . ?
C01U C039 C02A 120.0 . . ?
C02A C039 H039 120.0 . . ?
C039 C02A C02E 116.1(4) . . ?
C03B C02A C02E 117.8(4) . . ?
C03B C02A C039 120.0 . . ?
C02A C03B H03B 120.0 . . ?
C02A C03B C01J 120.0 . . ?
C01J C03B H03B 120.0 . . ?
C03B C01J C028 117.1(5) . . ?
C03M C01J C03B 120.0 . . ?
C03M C01J C028 122.8(5) . . ?
C01U C03M C01Q 119.8(4) . . ?
C01J C03M C01Q 115.8(4) . . ?
C01J C03M C01U 120.0 . . ?
C021 C01V C03X 120.0 . . ?
C021 C01V C049 117.1(4) . . ?
C03X C01V C049 120.2(4) . . ?
C01V C021 C030 120.0 . . ?
C01V C021 C02Q 116.5(5) . . ?
C030 C021 C02Q 123.0(5) . . ?
C021 C030 H030 120.0 . . ?
C03Q C030 C021 120.0 . . ?
C03Q C030 H030 120.0 . . ?
C030 C03Q C02W 117.5(3) . . ?
C030 C03Q C03A 120.0 . . ?
C03A C03Q C02W 117.8(4) . . ?
C03Q C03A H03D 120.0 . . ?
C03X C03A C03Q 120.0 . . ?
C03X C03A H03D 120.0 . . ?
C01V C03X H03X 120.0 . . ?
C03A C03X C01V 120.0 . . ?
C03A C03X H03X 120.0 . . ?
C00R C01Y H01Y 119.7 . . ?
C020 C01Y C00R 120.6(7) . . ?
C020 C01Y H01Y 119.7 . . ?
O12 C01Z N7 119.4(8) . . ?
O12 C01Z C02N 125.3(7) . . ?
N7 C01Z C02N 115.3(7) . . ?
C01H C020 C03J 119.1(7) . . ?
C01Y C020 C01H 117.5(7) . . ?
C01Y C020 C03J 121.9(7) . . ?
O11 C025 N8 122.1(7) . . ?
O11 C025 C02U 123.2(6) . . ?
N8 C025 C02U 114.7(7) . . ?
O3 C028 N3 122.6(8) . . ?
O3 C028 C01J 125.3(8) . . ?
N3 C028 C01J 112.2(7) . . ?
C00X C02C C042 117.1(7) . . ?
C014 C02C C00X 125.0(7) . . ?
C014 C02C C042 117.6(8) . . ?
C02V C02F C01F 120.7(4) . . ?
C02V C02F C01W 120.0 . . ?
C01W C02F C01F 115.4(4) . . ?
C02F C02V H02V 120.0 . . ?
C02F C02V C01G 120.0 . . ?
C01G C02V H02V 120.0 . . ?
C02V C01G N5 119.1(4) . . ?
C00W C01G N5 119.3(4) . . ?
C00W C01G C02V 120.0 . . ?
C01G C00W C01N 114.7(4) . . ?
C01G C00W C04G 120.0 . . ?
C04G C00W C01N 120.6(4) . . ?
C00W C04G H04G 120.0 . . ?
C01W C04G C00W 120.0 . . ?
C01W C04G H04G 120.0 . . ?
C02F C01W N6 118.0(4) . . ?
C04G C01W N6 119.7(4) . . ?
C04G C01W C02F 120.0 . . ?
H02A C02G H02B 107.5 . . ?
C041 C02G H02A 108.5 . . ?
C041 C02G H02B 108.5 . . ?
C041 C02G C04K 115.3(8) . . ?
C04K C02G H02A 108.5 . . ?
C04K C02G H02B 108.5 . . ?
C01B C02I H02I 122.4 . . ?
C01B C02I C03L 115.2(7) . . ?
C03L C02I H02I 122.4 . . ?
C01M C02J H02N 119.1 . . ?
C01M C02J C042 121.7(7) . . ?
C042 C02J H02N 119.1 . . ?
O9 C02Q N11 120.8(8) . . ?
O9 C02Q C021 121.9(8) . . ?
N11 C02Q C021 117.0(8) . . ?
H02C C02R H02D 107.6 . . ?
C03P C02R H02C 108.7 . . ?
C03P C02R H02D 108.7 . . ?
C03P C02R C04B 114.3(7) . . ?
C04B C02R H02C 108.7 . . ?
C04B C02R H02D 108.7 . . ?
N12 C02S H02P 109.9 . . ?
N12 C02S H02Q 109.9 . . ?
H02P C02S H02Q 108.3 . . ?
C05O C02S N12 108.9(7) . . ?
C05O C02S H02P 109.9 . . ?
C05O C02S H02Q 109.9 . . ?
N1 C02X H02E 109.6 . . ?
N1 C02X H02F 109.6 . . ?
H02E C02X H02F 108.2 . . ?
C04L C02X N1 110.1(6) . . ?
C04L C02X H02E 109.6 . . ?
C04L C02X H02F 109.6 . . ?
N6 C02Y H02G 108.2 . . ?
N6 C02Y H02H 108.2 . . ?
N6 C02Y C04K 116.2(7) . . ?
H02G C02Y H02H 107.4 . . ?
C04K C02Y H02G 108.2 . . ?
C04K C02Y H02H 108.2 . . ?
O4 C037 N4 122.8(8) . . ?
O4 C037 C03F 123.2(8) . . ?
N4 C037 C03F 113.7(7) . . ?
N9 C038 H03E 109.0 . . ?
N9 C038 H03F 109.0 . . ?
H03E C038 H03F 107.8 . . ?
C05W C038 N9 112.8(7) . . ?
C05W C038 H03E 109.0 . . ?
C05W C038 H03F 109.0 . . ?
N12 C03C C03Z 116.8(9) . . ?
O10 C03C N12 124.6(8) . . ?
O10 C03C C03Z 117.7(8) . . ?
C018 C03D N4 121.0(7) . . ?
C01B C03D N4 119.2(7) . . ?
C01B C03D C018 119.4(8) . . ?
N3 C03L C02I 118.3(7) . . ?
C01Q C03L N3 120.2(7) . . ?
C01Q C03L C02I 121.4(8) . . ?
C02R C03P H03A 108.3 . . ?
C02R C03P H03C 108.3 . . ?
C02R C03P C04M 116.0(6) . . ?
H03A C03P H03C 107.4 . . ?
C04M C03P H03A 108.3 . . ?
C04M C03P H03C 108.3 . . ?
C015 C03R H03G 107.7 . . ?
C015 C03R H03J 107.7 . . ?
C015 C03R C04X 118.6(8) . . ?
H03G C03R H03J 107.1 . . ?
C04X C03R H03G 107.7 . . ?
C04X C03R H03J 107.7 . . ?
N2 C03S C022 113.5(8) . . ?
O2 C03S N2 120.1(9) . . ?
O2 C03S C022 126.3(8) . . ?
C02G C041 H04A 108.6 . . ?
C02G C041 H04B 108.6 . . ?
H04A C041 H04B 107.6 . . ?
C04Y C041 C02G 114.6(7) . . ?
C04Y C041 H04A 108.6 . . ?
C04Y C041 H04B 108.6 . . ?
N10 C042 C02J 120.5(7) . . ?
C02C C042 N10 121.4(8) . . ?
C02C C042 C02J 117.9(7) . . ?
O8 C043 N9 120.9(7) . . ?
O8 C043 C04O 119.0(8) . . ?
N9 C043 C04O 120.1(7) . . ?
N2 C04A H04C 107.6 . . ?
N2 C04A H04D 107.6 . . ?
N2 C04A C04U 118.9(7) . . ?
H04C C04A H04D 107.0 . . ?
C04U C04A H04C 107.6 . . ?
C04U C04A H04D 107.6 . . ?
C02R C04B H04E 107.6 . . ?
C02R C04B H04I 107.6 . . ?
C02R C04B C04U 118.8(7) . . ?
H04E C04B H04I 107.0 . . ?
C04U C04B H04E 107.6 . . ?
C04U C04B H04I 107.6 . . ?
N10 C04C H04Z 109.3 . . ?
N10 C04C H 109.3 . . ?
N10 C04C C05D 111.7(8) . . ?
H04Z C04C H 107.9 . . ?
C05D C04C H04Z 109.3 . . ?
C05D C04C H 109.3 . . ?
H04 C04D HA 107.3 . . ?
C05P C04D H04 108.2 . . ?
C05P C04D HA 108.2 . . ?
C05S C04D H04 108.2 . . ?
C05S C04D HA 108.2 . . ?
C05S C04D C05P 116.6(9) . . ?
C03G C04E H1 120.0 . . ?
C03G C04E C03Y 120.0 . . ?
C03Y C04E H1 120.0 . . ?
C04E C03G N11 121.5(4) . . ?
C049 C03G N11 114.1(4) . . ?
C049 C03G C04E 120.0 . . ?
C03G C049 C01V 114.4(4) . . ?
C03G C049 C03W 120.0 . . ?
C03W C049 C01V 122.4(4) . . ?
C049 C03W H03W 120.0 . . ?
C01D C03W C049 120.0 . . ?
C01D C03W H03W 120.0 . . ?
C03W C01D N12 121.1(4) . . ?
C03W C01D C03Y 120.0 . . ?
C03Y C01D N12 116.6(4) . . ?
C04E C03Y C04Q 120.9(4) . . ?
C01D C03Y C04Q 113.6(4) . . ?
C01D C03Y C04E 120.0 . . ?
N3 C04I H04J 109.0 . . ?
N3 C04I H04K 109.0 . . ?
N3 C04I C056 112.9(7) . . ?
H04J C04I H04K 107.8 . . ?
C056 C04I H04J 109.0 . . ?
C056 C04I H04K 109.0 . . ?
C02G C04K H04L 108.0 . . ?
C02G C04K H04M 108.0 . . ?
C02Y C04K C02G 117.3(7) . . ?
C02Y C04K H04L 108.0 . . ?
C02Y C04K H04M 108.0 . . ?
H04L C04K H04M 107.2 . . ?
C02X C04L H04N 108.2 . . ?
C02X C04L H04O 108.2 . . ?
C02X C04L C04M 116.2(6) . . ?
H04N C04L H04O 107.4 . . ?
C04M C04L H04N 108.2 . . ?
C04M C04L H04O 108.2 . . ?
C03P C04M C04L 115.8(7) . . ?
C03P C04M H04P 108.3 . . ?
C03P C04M H04Q 108.3 . . ?
C04L C04M H04P 108.3 . . ?
C04L C04M H04Q 108.3 . . ?
H04P C04M H04Q 107.4 . . ?
N6 C04P C03E 114.8(7) . . ?
O5 C04P N6 123.1(8) . . ?
O5 C04P C03E 121.9(7) . . ?
N8 C04S H2 109.4 . . ?
N8 C04S HB 109.4 . . ?
H2 C04S HB 108.0 . . ?
C05Y C04S N8 111.3(8) . . ?
C05Y C04S H2 109.4 . . ?
C05Y C04S HB 109.4 . . ?
H3 C04T HC 106.6 . . ?
C04X C04T H3 106.6 . . ?
C04X C04T HC 106.6 . . ?
C04X C04T C05K 122.9(9) . . ?
C05K C04T H3 106.6 . . ?
C05K C04T HC 106.6 . . ?
C04A C04U C04B 112.7(7) . . ?
C04A C04U H04R 109.1 . . ?
C04A C04U H04S 109.1 . . ?
C04B C04U H04R 109.1 . . ?
C04B C04U H04S 109.1 . . ?
H04R C04U H04S 107.8 . . ?
C00Y C04V H04T 106.3 . . ?
C00Y C04V H04U 106.3 . . ?
H04T C04V H04U 106.4 . . ?
C057 C04V C00Y 124.0(8) . . ?
C057 C04V H04T 106.3 . . ?
C057 C04V H04U 106.3 . . ?
C03R C04X H4 107.0 . . ?
C03R C04X HD 107.0 . . ?
C04T C04X C03R 121.5(9) . . ?
C04T C04X H4 107.0 . . ?
C04T C04X HD 107.0 . . ?
H4 C04X HD 106.7 . . ?
C041 C04Y H04V 110.0 . . ?
C041 C04Y H04W 110.0 . . ?
C041 C04Y C057 108.5(7) . . ?
H04V C04Y H04W 108.4 . . ?
C057 C04Y H04V 110.0 . . ?
C057 C04Y H04W 110.0 . . ?
H5 C04Z HE 103.5 . . ?
C05R C04Z H5 97.1 . . ?
C05R C04Z HE 97.1 . . ?
C05R C04Z C38 157.0(11) . . ?
C38 C04Z H5 97.1 . . ?
C38 C04Z HE 97.1 . . ?
N4 C050 H05A 109.3 . . ?
N4 C050 H05B 109.3 . . ?
H05A C050 H05B 107.9 . . ?
C05F C050 N4 111.7(6) . . ?
C05F C050 H05A 109.3 . . ?
C05F C050 H05B 109.3 . . ?
N11 C051 H05Q 109.4 . . ?
N11 C051 H05R 109.4 . . ?
H05Q C051 H05R 108.0 . . ?
C05S C051 N11 111.1(7) . . ?
C05S C051 H05Q 109.4 . . ?
C05S C051 H05R 109.4 . . ?
H05C C052 H05D 108.0 . . ?
C056 C052 H05C 109.4 . . ?
C056 C052 H05D 109.4 . . ?
C05L C052 H05C 109.4 . . ?
C05L C052 H05D 109.4 . . ?
C05L C052 C056 111.0(7) . . ?
C04I C056 C052 118.3(7) . . ?
C04I C056 H05E 107.7 . . ?
C04I C056 H05F 107.7 . . ?
C052 C056 H05E 107.7 . . ?
C052 C056 H05F 107.7 . . ?
H05E C056 H05F 107.1 . . ?
C04V C057 C04Y 121.4(8) . . ?
C04V C057 H05G 107.0 . . ?
C04V C057 H05H 107.0 . . ?
C04Y C057 H05G 107.0 . . ?
C04Y C057 H05H 107.0 . . ?
H05G C057 H05H 106.7 . . ?
H05I C059 H05J 107.3 . . ?
C05B C059 H05I 108.0 . . ?
C05B C059 H05J 108.0 . . ?
C05B C059 C05L 117.0(8) . . ?
C05L C059 H05I 108.0 . . ?
C05L C059 H05J 108.0 . . ?
Cl3 C05A Cl4 111.6(7) . . ?
Cl3 C05A H10 109.3 . . ?
Cl3 C05A HF 109.3 . . ?
Cl4 C05A H10 109.3 . . ?
Cl4 C05A HF 109.3 . . ?
H10 C05A HF 108.0 . . ?
C059 C05B H05K 108.7 . . ?
C059 C05B H05L 108.7 . . ?
C059 C05B C05F 114.2(8) . . ?
H05K C05B H05L 107.6 . . ?
C05F C05B H05K 108.7 . . ?
C05F C05B H05L 108.7 . . ?
C04C C05D H05S 109.6 . . ?
C04C C05D H05T 109.6 . . ?
H05S C05D H05T 108.1 . . ?
C38 C05D C04C 110.2(8) . . ?
C38 C05D H05S 109.6 . . ?
C38 C05D H05T 109.6 . . ?
C050 C05F C05B 125.8(8) . . ?
C050 C05F H05M 105.9 . . ?
C050 C05F H05N 105.9 . . ?
C05B C05F H05M 105.9 . . ?
C05B C05F H05N 105.9 . . ?
H05M C05F H05N 106.2 . . ?
H05U C05H H05V 106.4 . . ?
C05O C05H H05U 106.3 . . ?
C05O C05H H05V 106.3 . . ?
C29 C05H H05U 106.3 . . ?
C29 C05H H05V 106.3 . . ?
C29 C05H C05O 124.2(9) . . ?
H05W C05I H05X 108.3 . . ?
C05R C05I H05W 109.9 . . ?
C05R C05I H05X 109.9 . . ?
C05W C05I H05W 109.9 . . ?
C05W C05I H05X 109.9 . . ?
C05W C05I C05R 109.0(8) . . ?
C04T C05K H05Y 107.0 . . ?
C04T C05K HG 107.0 . . ?
C04T C05K C061 121.3(9) . . ?
H05Y C05K HG 106.7 . . ?
C061 C05K H05Y 107.0 . . ?
C061 C05K HG 107.0 . . ?
C052 C05L H05O 108.8 . . ?
C052 C05L H05P 108.8 . . ?
C059 C05L C052 113.8(8) . . ?
C059 C05L H05O 108.8 . . ?
C059 C05L H05P 108.8 . . ?
H05O C05L H05P 107.7 . . ?
C02S C05O H05Z 108.3 . . ?
C02S C05O HH 108.3 . . ?
C05H C05O C02S 115.9(9) . . ?
C05H C05O H05Z 108.3 . . ?
C05H C05O HH 108.3 . . ?
H05Z C05O HH 107.4 . . ?
C04D C05P H05 110.9 . . ?
C04D C05P HI 110.9 . . ?
C04D C05P C29 104.3(10) . . ?
H05 C05P HI 108.9 . . ?
C29 C05P H05 110.9 . . ?
C29 C05P HI 110.9 . . ?
C04Z C05R C05I 126.3(10) . . ?
C04Z C05R H6 105.7 . . ?
C04Z C05R HJ 105.7 . . ?
C05I C05R H6 105.7 . . ?
C05I C05R HJ 105.7 . . ?
H6 C05R HJ 106.2 . . ?
C04D C05S C051 122.2(8) . . ?
C04D C05S H7 106.8 . . ?
C04D C05S HK 106.8 . . ?
C051 C05S H7 106.8 . . ?
C051 C05S HK 106.8 . . ?
H7 C05S HK 106.6 . . ?
C038 C05W C05I 128.6(8) . . ?
C038 C05W H8 105.1 . . ?
C038 C05W HL 105.1 . . ?
C05I C05W H8 105.1 . . ?
C05I C05W HL 105.1 . . ?
H8 C05W HL 105.9 . . ?
C04S C05Y H9 109.5 . . ?
C04S C05Y HM 109.5 . . ?
H9 C05Y HM 108.1 . . ?
C061 C05Y C04S 110.8(7) . . ?
C061 C05Y H9 109.5 . . ?
C061 C05Y HM 109.5 . . ?
C05K C061 C05Y 117.8(10) . . ?
C05K C061 H06A 107.9 . . ?
C05K C061 H06B 107.9 . . ?
C05Y C061 H06A 107.9 . . ?
C05Y C061 H06B 107.9 . . ?
H06A C061 H06B 107.2 . . ?
C05H C29 C05P 121.5(9) . . ?
C05H C29 H29A 107.0 . . ?
C05H C29 H29B 107.0 . . ?
C05P C29 H29A 107.0 . . ?
C05P C29 H29B 107.0 . . ?
H29A C29 H29B 106.7 . . ?
C04Z C38 C05D 109.2(10) . . ?
C04Z C38 H38A 109.8 . . ?
C04Z C38 H38B 109.8 . . ?
C05D C38 H38A 109.8 . . ?
C05D C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C7 H7A 109.5 . . ?
C17 C7 H7B 109.5 . . ?
C17 C7 H7C 109.5 . . ?
H12A C12 H12B 106.0 . . ?
C17 C12 H12A 105.3 . . ?
C17 C12 H12B 105.3 . . ?
C25 C12 H12A 105.3 . . ?
C25 C12 H12B 105.3 . . ?
C25 C12 C17 128.1(14) . . ?
Cl2 C14 Cl1 104.3(9) . . ?
Cl2 C14 H14A 110.9 . . ?
Cl2 C14 H14B 110.9 . . ?
Cl1 C14 H14A 110.9 . . ?
Cl1 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C7 C17 C12 122.6(13) . . ?
C7 C17 H17A 106.7 . . ?
C7 C17 H17B 106.7 . . ?
C12 C17 H17A 106.7 . . ?
C12 C17 H17B 106.7 . . ?
H17A C17 H17B 106.6 . . ?
H22A C22 H22B 107.3 . . ?
C25 C22 H22A 108.0 . . ?
C25 C22 H22B 108.0 . . ?
C25 C22 C26 117.1(13) . . ?
C26 C22 H22A 108.0 . . ?
C26 C22 H22B 108.0 . . ?
C12 C25 H25A 105.2 . . ?
C12 C25 H25B 105.2 . . ?
C22 C25 C12 128.4(14) . . ?
C22 C25 H25A 105.2 . . ?
C22 C25 H25B 105.2 . . ?
H25A C25 H25B 105.9 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl6 C50 Cl5 116.2(9) . . ?
Cl6 C50 H50A 108.2 . . ?
Cl6 C50 H50B 108.2 . . ?
Cl5 C50 H50A 108.2 . . ?
Cl5 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C010 C01R C01I -16.4(9) . . . . ?
O6 C010 C01R C01N 160.6(6) . . . . ?
O1 C00N C036 C03N 156.2(6) . . . . ?
O1 C00N C036 C03H -21.9(9) . . . . ?
N5 C00Y C04V C057 -56.8(13) . . . . ?
N5 C010 C01R C01I 158.0(5) . . . . ?
N5 C010 C01R C01N -25.0(8) . . . . ?
N5 C01G C00W C01N -39.1(5) . . . . ?
N5 C01G C00W C04G 165.2(6) . . . . ?
N9 C038 C05W C05I -13.1(16) . . . . ?
N1 C00N C036 C03N -23.9(8) . . . . ?
N1 C00N C036 C03H 158.0(5) . . . . ?
N1 C02P C033 C01A 166.2(5) . . . . ?
N1 C02P C033 C03N -37.4(5) . . . . ?
N1 C02X C04L C04M -48.0(10) . . . . ?
N7 C015 C03R C04X -69.2(10) . . . . ?
N7 C027 C02D C035 -163.9(5) . . . . ?
N2 C023 C046 C019 -40.3(5) . . . . ?
N2 C023 C046 C031 161.3(5) . . . . ?
N2 C04A C04U C04B -48.2(11) . . . . ?
N12 C02S C05O C05H -77.8(11) . . . . ?
N12 C01D C03Y C04Q -43.0(5) . . . . ?
N12 C01D C03Y C04E 162.9(5) . . . . ?
N3 C04I C056 C052 48.5(11) . . . . ?
N6 C02Y C04K C02G -73.4(10) . . . . ?
C00N N1 C02P C031 -157.4(6) . . . . ?
C00N N1 C02P C033 36.6(8) . . . . ?
C00N N1 C02X C04L -70.1(9) . . . . ?
C00N C036 C03H C02H 178.1(6) . . . . ?
N10 C04C C05D C38 -94.5(11) . . . . ?
N11 C03G C049 C01V -43.4(5) . . . . ?
N11 C03G C049 C03W 156.6(5) . . . . ?
N11 C051 C05S C04D 28.1(15) . . . . ?
N8 C04S C05Y C061 -76.0(11) . . . . ?
C00R C00X C01T C01H -15.9(12) . . . . ?
C00R C00X C02C C014 176.6(7) . . . . ?
C00R C00X C02C C042 2.6(11) . . . . ?
C00R C01Y C020 C01H -11.0(10) . . . . ?
C00R C01Y C020 C03J 154.8(7) . . . . ?
C00T N10 C042 C02C 21.2(12) . . . . ?
C00T N10 C042 C02J -152.7(8) . . . . ?
C00T N10 C04C C05D -84.1(9) . . . . ?
C00T C00R C00X C01T -170.1(7) . . . . ?
C00T C00R C00X C02C 19.0(11) . . . . ?
C00T C00R C01Y C020 -176.1(7) . . . . ?
C00U C02K C04O C034 0.0 . . . . ?
C00U C02K C04O C043 -178.8(6) . . . . ?
C00U C02K C01M C01S -154.3(5) . . . . ?
C00U C02K C01M C02J 13.4(9) . . . . ?
C02K C00U C01L C02W 0.0 . . . . ?
C02K C04O C034 C02W 0.0 . . . . ?
C02K C04O C043 O8 152.3(6) . . . . ?
C02K C04O C043 N9 -29.6(9) . . . . ?
C02K C01M C01S N9 -28.5(10) . . . . ?
C02K C01M C01S C014 153.8(7) . . . . ?
C02K C01M C02J C042 -164.2(7) . . . . ?
C04O C02K C01M C01S 1.0(8) . . . . ?
C04O C02K C01M C02J 168.7(6) . . . . ?
C04O C034 C02W C01L 0.0 . . . . ?
C04O C034 C02W C03Q 151.4(5) . . . . ?
C034 C04O C043 O8 -26.5(9) . . . . ?
C034 C04O C043 N9 151.6(6) . . . . ?
C034 C02W C01L C00U 0.0 . . . . ?
C034 C02W C03Q C030 -180.0(3) . . . . ?
C034 C02W C03Q C03A -24.2(5) . . . . ?
C02W C03Q C03A C03X -155.2(5) . . . . ?
C01L C00U C02K C04O 0.0 . . . . ?
C01L C00U C02K C01M 154.3(5) . . . . ?
C01L C02W C03Q C030 -27.8(5) . . . . ?
C01L C02W C03Q C03A 128.0(3) . . . . ?
N4 C050 C05F C05B -75.0(11) . . . . ?
C00X C00R C00T O7 160.3(8) . . . . ?
C00X C00R C00T N10 -21.2(11) . . . . ?
C00X C00R C01Y C020 3.6(11) . . . . ?
C00X C02C C042 N10 -23.0(11) . . . . ?
C00X C02C C042 C02J 151.0(7) . . . . ?
C00Y N5 C010 O6 -13.2(12) . . . . ?
C00Y N5 C010 C01R 173.0(6) . . . . ?
C00Y N5 C01G C02V 25.5(8) . . . . ?
C00Y N5 C01G C00W -139.9(6) . . . . ?
C00Y C04V C057 C04Y 75.3(14) . . . . ?
C00Z C02B C02U C044 0.0 . . . . ?
C00Z C02B C02U C025 174.3(6) . . . . ?
C00Z C011 C02O C04N -153.6(4) . . . . ?
C00Z C011 C026 C03Z 153.8(4) . . . . ?
C02B C00Z C040 C04J 0.0 . . . . ?
C02B C00Z C011 C02O -21.7(5) . . . . ?
C02B C00Z C011 C026 -176.1(3) . . . . ?
C02B C02U C044 C04J 0.0 . . . . ?
C02B C02U C044 C035 -158.0(5) . . . . ?
C02B C02U C025 O11 -22.4(10) . . . . ?
C02B C02U C025 N8 153.8(6) . . . . ?
C02U C044 C04J C040 0.0 . . . . ?
C02U C044 C035 C02D 165.8(3) . . . . ?
C02U C044 C035 C01X 10.3(5) . . . . ?
C044 C02U C025 O11 151.9(7) . . . . ?
C044 C02U C025 N8 -31.8(9) . . . . ?
C044 C04J C040 C00Z 0.0 . . . . ?
C044 C035 C01X N8 -42.8(5) . . . . ?
C044 C035 C01X C01K 156.1(5) . . . . ?
C04J C044 C035 C02D 7.8(6) . . . . ?
C04J C044 C035 C01X -147.8(3) . . . . ?
C040 C00Z C02B C02U 0.0 . . . . ?
C040 C00Z C011 C02O 138.1(3) . . . . ?
C040 C00Z C011 C026 -16.3(5) . . . . ?
C010 N5 C00Y C04V -97.7(9) . . . . ?
C010 N5 C01G C02V -157.7(6) . . . . ?
C010 N5 C01G C00W 36.9(8) . . . . ?
C010 C01R C01N C03U -177.0(6) . . . . ?
C010 C01R C01N C00W 21.3(6) . . . . ?
C011 C00Z C02B C02U 159.3(5) . . . . ?
C011 C00Z C040 C04J -159.6(5) . . . . ?
C011 C02O C04N C04Q 0.0 . . . . ?
C02O C011 C026 C03Z 0.0 . . . . ?
C02O C04N C04Q C03Z 0.0 . . . . ?
C02O C04N C04Q C03Y 158.2(5) . . . . ?
C04N C04Q C03Z C026 0.0 . . . . ?
C04N C04Q C03Z C03C 179.4(5) . . . . ?
C04N C04Q C03Y C04E 10.3(5) . . . . ?
C04N C04Q C03Y C01D -143.5(3) . . . . ?
C04Q C03Z C026 C011 0.0 . . . . ?
C04Q C03Z C03C N12 -31.2(8) . . . . ?
C04Q C03Z C03C O10 159.1(5) . . . . ?
C03Z C04Q C03Y C04E 169.4(3) . . . . ?
C03Z C04Q C03Y C01D 15.6(4) . . . . ?
C026 C011 C02O C04N 0.0 . . . . ?
C026 C03Z C03C N12 148.2(6) . . . . ?
C026 C03Z C03C O10 -21.4(9) . . . . ?
C012 C01C C03F C048 0.0 . . . . ?
C012 C01C C03F C037 175.9(5) . . . . ?
C012 C024 C02M C03V -155.7(5) . . . . ?
C01C C012 C016 C047 0.0 . . . . ?
C01C C012 C024 C04H -172.9(3) . . . . ?
C01C C012 C024 C02M -17.3(5) . . . . ?
C01C C03F C048 C047 0.0 . . . . ?
C01C C03F C048 C01B -156.3(5) . . . . ?
C01C C03F C037 O4 -21.5(9) . . . . ?
C01C C03F C037 N4 153.4(5) . . . . ?
C03F C048 C047 C016 0.0 . . . . ?
C03F C048 C01B C02I 175.0(6) . . . . ?
C03F C048 C01B C03D -3.7(8) . . . . ?
C048 C03F C037 O4 154.3(6) . . . . ?
C048 C03F C037 N4 -30.7(8) . . . . ?
C048 C047 C016 C012 0.0 . . . . ?
C048 C01B C02I C03L -169.4(6) . . . . ?
C048 C01B C03D N4 -16.6(10) . . . . ?
C048 C01B C03D C018 156.3(7) . . . . ?
C047 C048 C01B C02I 18.6(8) . . . . ?
C047 C048 C01B C03D -160.1(6) . . . . ?
C016 C012 C01C C03F 0.0 . . . . ?
C016 C012 C024 C04H -17.7(5) . . . . ?
C016 C012 C024 C02M 138.0(3) . . . . ?
C014 C02C C042 N10 162.6(7) . . . . ?
C014 C02C C042 C02J -23.4(11) . . . . ?
C015 N7 C027 C02T -136.5(6) . . . . ?
C015 N7 C027 C02D 27.5(8) . . . . ?
C015 N7 C01Z O12 -11.5(10) . . . . ?
C015 N7 C01Z C02N 167.0(6) . . . . ?
C015 C03R C04X C04T 101.9(12) . . . . ?
C017 C01I C01R C010 177.0(5) . . . . ?
C017 C01I C01R C01N 0.0 . . . . ?
C01I C017 C03O C03U 0.0 . . . . ?
C01I C017 C02H C01E -17.5(5) . . . . ?
C01I C017 C02H C03H -172.4(3) . . . . ?
C01I C01R C01N C03U 0.0 . . . . ?
C01I C01R C01N C00W -161.7(5) . . . . ?
C01R C01N C03U C03O 0.0 . . . . ?
C01R C01N C00W C01G 9.7(5) . . . . ?
C01R C01N C00W C04G 165.2(3) . . . . ?
C01N C03U C03O C017 0.0 . . . . ?
C01N C00W C04G C01W -154.3(5) . . . . ?
C03U C01N C00W C01G -151.7(3) . . . . ?
C03U C01N C00W C04G 3.9(6) . . . . ?
C03O C017 C01I C01R 0.0 . . . . ?
C03O C017 C02H C01E 138.2(3) . . . . ?
C03O C017 C02H C03H -16.6(5) . . . . ?
C018 C01Q C03M C01U 13.2(10) . . . . ?
C018 C01Q C03M C01J 169.6(6) . . . . ?
C018 C01Q C03L N3 165.0(7) . . . . ?
C018 C01Q C03L C02I -19.2(12) . . . . ?
C019 C02Z C04F C02E 0.0 . . . . ?
C019 C022 C03S N2 -27.9(9) . . . . ?
C019 C022 C03S O2 152.0(8) . . . . ?
C019 C046 C031 C02P -156.6(5) . . . . ?
C02Z C019 C022 C02L 0.0 . . . . ?
C02Z C019 C022 C03S 178.9(6) . . . . ?
C02Z C019 C046 C023 -144.7(3) . . . . ?
C02Z C019 C046 C031 13.2(6) . . . . ?
C02Z C04F C02E C02L 0.0 . . . . ?
C02Z C04F C02E C02A -158.9(5) . . . . ?
C04F C02E C02L C022 0.0 . . . . ?
C04F C02E C02A C039 135.2(3) . . . . ?
C04F C02E C02A C03B -17.3(5) . . . . ?
C02E C02L C022 C019 0.0 . . . . ?
C02E C02L C022 C03S -178.9(6) . . . . ?
C02E C02A C03B C01J 151.4(5) . . . . ?
C02L C02E C02A C039 -23.8(5) . . . . ?
C02L C02E C02A C03B -176.3(3) . . . . ?
C02L C022 C03S N2 151.0(5) . . . . ?
C02L C022 C03S O2 -29.1(11) . . . . ?
C022 C019 C02Z C04F 0.0 . . . . ?
C022 C019 C046 C023 11.3(5) . . . . ?
C022 C019 C046 C031 169.3(3) . . . . ?
C01A C023 C046 C019 158.5(5) . . . . ?
C01A C023 C046 C031 0.0 . . . . ?
C01A C033 C03N C029 5.1(5) . . . . ?
C01A C033 C03N C036 166.3(3) . . . . ?
C023 N2 C03S O2 177.8(8) . . . . ?
C023 N2 C03S C022 -2.3(10) . . . . ?
C023 N2 C04A C04U 91.0(9) . . . . ?
C023 C01A C033 C02P 0.0 . . . . ?
C023 C01A C033 C03N -154.5(5) . . . . ?
C023 C046 C031 C02P 0.0 . . . . ?
C046 C019 C02Z C04F 155.1(5) . . . . ?
C046 C019 C022 C02L -155.9(5) . . . . ?
C046 C019 C022 C03S 23.0(6) . . . . ?
C046 C031 C02P N1 -165.6(5) . . . . ?
C046 C031 C02P C033 0.0 . . . . ?
C031 C02P C033 C01A 0.0 . . . . ?
C031 C02P C033 C03N 156.4(4) . . . . ?
C02P N1 C00N O1 175.1(7) . . . . ?
C02P N1 C00N C036 -4.8(10) . . . . ?
C02P N1 C02X C04L 93.4(7) . . . . ?
C02P C033 C03N C029 -150.9(3) . . . . ?
C02P C033 C03N C036 10.3(5) . . . . ?
C033 C01A C023 N2 -160.6(5) . . . . ?
C033 C01A C023 C046 0.0 . . . . ?
C033 C03N C036 C00N 20.4(6) . . . . ?
C033 C03N C036 C03H -161.5(5) . . . . ?
C01B C048 C047 C016 155.4(5) . . . . ?
C01B C02I C03L N3 -172.5(7) . . . . ?
C01B C02I C03L C01Q 11.6(11) . . . . ?
C01E C029 C03N C033 160.5(5) . . . . ?
C01E C029 C03N C036 0.0 . . . . ?
C029 C01E C02H C017 -153.8(5) . . . . ?
C029 C01E C02H C03H 0.0 . . . . ?
C029 C03N C036 C00N -178.1(6) . . . . ?
C029 C03N C036 C03H 0.0 . . . . ?
C03N C036 C03H C02H 0.0 . . . . ?
C036 C03H C02H C017 154.6(5) . . . . ?
C036 C03H C02H C01E 0.0 . . . . ?
C02H C017 C01I C01R 155.1(5) . . . . ?
C02H C017 C03O C03U -155.1(5) . . . . ?
C02H C01E C029 C03N 0.0 . . . . ?
C01F C03E C04H C024 0.0 . . . . ?
C01F C03E C04P N6 -26.4(9) . . . . ?
C01F C03E C04P O5 157.7(7) . . . . ?
C01F C02F C02V C01G -156.7(5) . . . . ?
C01F C02F C01W N6 -39.3(5) . . . . ?
C01F C02F C01W C04G 157.9(5) . . . . ?
C03E C01F C03V C02M 0.0 . . . . ?
C03E C01F C02F C02V 167.9(3) . . . . ?
C03E C01F C02F C01W 10.2(5) . . . . ?
C03E C04H C024 C012 154.5(5) . . . . ?
C03E C04H C024 C02M 0.0 . . . . ?
C04H C03E C04P N6 152.7(6) . . . . ?
C04H C03E C04P O5 -23.2(10) . . . . ?
C04H C024 C02M C03V 0.0 . . . . ?
C024 C012 C01C C03F 154.2(5) . . . . ?
C024 C012 C016 C047 -155.1(4) . . . . ?
C024 C02M C03V C01F 0.0 . . . . ?
C03V C01F C03E C04H 0.0 . . . . ?
C03V C01F C03E C04P 179.1(6) . . . . ?
C03V C01F C02F C02V 11.5(6) . . . . ?
C03V C01F C02F C01W -146.2(3) . . . . ?
C01K C02T C027 N7 163.9(6) . . . . ?
C01K C02T C027 C02D 0.0 . . . . ?
C01K C02T C01P C01O 6.5(5) . . . . ?
C01K C02T C01P C02N 164.1(3) . . . . ?
C02T C01K C01X N8 -159.5(6) . . . . ?
C02T C01K C01X C035 0.0 . . . . ?
C02T C027 C02D C035 0.0 . . . . ?
C02T C01P C01O C03I 156.2(5) . . . . ?
C02T C01P C02N C03K -158.3(5) . . . . ?
C02T C01P C02N C01Z 21.0(6) . . . . ?
C027 N7 C015 C03R 73.7(9) . . . . ?
C027 N7 C01Z O12 169.2(6) . . . . ?
C027 N7 C01Z C02N -12.3(9) . . . . ?
C027 C02T C01P C01O -149.7(3) . . . . ?
C027 C02T C01P C02N 7.9(5) . . . . ?
C027 C02D C035 C044 -153.9(5) . . . . ?
C027 C02D C035 C01X 0.0 . . . . ?
C02D C035 C01X N8 161.1(5) . . . . ?
C02D C035 C01X C01K 0.0 . . . . ?
C035 C044 C04J C040 157.2(5) . . . . ?
C01X N8 C025 O11 173.4(7) . . . . ?
C01X N8 C025 C02U -2.9(11) . . . . ?
C01X N8 C04S C05Y 89.1(9) . . . . ?
C01X C01K C02T C027 0.0 . . . . ?
C01X C01K C02T C01P -155.0(5) . . . . ?
C01M C02K C04O C034 -155.2(5) . . . . ?
C01M C02K C04O C043 26.0(6) . . . . ?
C01M C02J C042 N10 -170.2(7) . . . . ?
C01M C02J C042 C02C 15.7(12) . . . . ?
C01P C02T C027 N7 -39.8(5) . . . . ?
C01P C02T C027 C02D 156.3(5) . . . . ?
C01P C01O C03I C03J 0.0 . . . . ?
C01P C02N C01Z O12 158.6(6) . . . . ?
C01P C02N C01Z N7 -19.8(9) . . . . ?
C01O C01P C02N C03K 0.0 . . . . ?
C01O C01P C02N C01Z 179.2(6) . . . . ?
C01O C03I C03J C03K 0.0 . . . . ?
C01O C03I C03J C020 -157.0(5) . . . . ?
C03I C03J C03K C02N 0.0 . . . . ?
C03I C03J C020 C01H 146.0(6) . . . . ?
C03I C03J C020 C01Y -19.6(8) . . . . ?
C03J C03K C02N C01P 0.0 . . . . ?
C03J C03K C02N C01Z -179.3(6) . . . . ?
C03K C03J C020 C01H -10.7(8) . . . . ?
C03K C03J C020 C01Y -176.3(6) . . . . ?
C03K C02N C01Z O12 -22.1(10) . . . . ?
C03K C02N C01Z N7 159.5(5) . . . . ?
C02N C01P C01O C03I 0.0 . . . . ?
C01Q C018 C03D N4 -172.8(7) . . . . ?
C01Q C018 C03D C01B 14.4(11) . . . . ?
C01S N9 C038 C05W 71.8(11) . . . . ?
C01S N9 C043 O8 -179.9(7) . . . . ?
C01S N9 C043 C04O 2.0(11) . . . . ?
C01S C014 C02C C00X -161.6(8) . . . . ?
C01S C014 C02C C042 12.3(11) . . . . ?
C01S C01M C02J C042 3.4(11) . . . . ?
C01T C00X C02C C014 6.3(13) . . . . ?
C01T C00X C02C C042 -167.7(8) . . . . ?
C01T C01H C020 C03J -160.8(7) . . . . ?
C01T C01H C020 C01Y 5.4(10) . . . . ?
C01U C039 C02A C02E -151.9(5) . . . . ?
C01U C039 C02A C03B 0.0 . . . . ?
C039 C01U C03M C01Q 155.3(6) . . . . ?
C039 C01U C03M C01J 0.0 . . . . ?
C039 C02A C03B C01J 0.0 . . . . ?
C02A C02E C02L C022 158.3(5) . . . . ?
C02A C03B C01J C03M 0.0 . . . . ?
C02A C03B C01J C028 176.5(6) . . . . ?
C03B C01J C03M C01Q -156.3(5) . . . . ?
C03B C01J C03M C01U 0.0 . . . . ?
C03B C01J C028 O3 -23.3(11) . . . . ?
C03B C01J C028 N3 156.7(5) . . . . ?
C03M C01Q C03L N3 -23.6(11) . . . . ?
C03M C01Q C03L C02I 152.3(7) . . . . ?
C03M C01U C039 C02A 0.0 . . . . ?
C03M C01J C028 O3 153.1(7) . . . . ?
C03M C01J C028 N3 -26.9(9) . . . . ?
C01V C021 C030 C03Q 0.0 . . . . ?
C01V C021 C02Q O9 153.4(7) . . . . ?
C01V C021 C02Q N11 -32.8(9) . . . . ?
C01V C049 C03W C01D -158.4(5) . . . . ?
C021 C01V C03X C03A 0.0 . . . . ?
C021 C01V C049 C03G 11.6(5) . . . . ?
C021 C01V C049 C03W 171.1(3) . . . . ?
C021 C030 C03Q C02W 155.2(5) . . . . ?
C021 C030 C03Q C03A 0.0 . . . . ?
C030 C021 C02Q O9 -18.6(10) . . . . ?
C030 C021 C02Q N11 155.3(6) . . . . ?
C030 C03Q C03A C03X 0.0 . . . . ?
C03Q C02W C01L C00U -151.1(5) . . . . ?
C03Q C03A C03X C01V 0.0 . . . . ?
C03X C01V C021 C030 0.0 . . . . ?
C03X C01V C021 C02Q -172.2(6) . . . . ?
C03X C01V C049 C03G -149.7(3) . . . . ?
C03X C01V C049 C03W 9.8(6) . . . . ?
C01Y C00R C00T O7 -20.0(11) . . . . ?
C01Y C00R C00T N10 158.5(7) . . . . ?
C01Y C00R C00X C01T 10.2(11) . . . . ?
C01Y C00R C00X C02C -160.7(7) . . . . ?
C01Z N7 C015 C03R -105.6(8) . . . . ?
C01Z N7 C027 C02T 42.8(7) . . . . ?
C01Z N7 C027 C02D -153.2(5) . . . . ?
C020 C01H C01T C00X 8.2(11) . . . . ?
C020 C03J C03K C02N 155.5(5) . . . . ?
C025 N8 C01X C01K -158.2(6) . . . . ?
C025 N8 C01X C035 41.3(8) . . . . ?
C025 N8 C04S C05Y -92.0(9) . . . . ?
C025 C02U C044 C04J -174.5(6) . . . . ?
C025 C02U C044 C035 27.5(6) . . . . ?
C028 N3 C03L C01Q 24.7(11) . . . . ?
C028 N3 C03L C02I -151.2(8) . . . . ?
C028 N3 C04I C056 -129.2(8) . . . . ?
C028 C01J C03M C01Q 27.4(7) . . . . ?
C028 C01J C03M C01U -176.3(6) . . . . ?
C02C C00X C01T C01H 154.3(8) . . . . ?
C02C C014 C01S N9 -170.7(7) . . . . ?
C02C C014 C01S C01M 7.0(12) . . . . ?
C02F C01F C03E C04H -156.9(5) . . . . ?
C02F C01F C03E C04P 22.2(6) . . . . ?
C02F C01F C03V C02M 155.1(5) . . . . ?
C02F C02V C01G N5 -165.2(5) . . . . ?
C02F C02V C01G C00W 0.0 . . . . ?
C02V C02F C01W N6 162.8(5) . . . . ?
C02V C02F C01W C04G 0.0 . . . . ?
C02V C01G C00W C01N 155.7(5) . . . . ?
C02V C01G C00W C04G 0.0 . . . . ?
C01G N5 C00Y C04V 79.2(9) . . . . ?
C01G N5 C010 O6 169.8(7) . . . . ?
C01G N5 C010 C01R -4.0(9) . . . . ?
C01G C00W C04G C01W 0.0 . . . . ?
C00W C01N C03U C03O 160.6(5) . . . . ?
C00W C04G C01W N6 -162.5(5) . . . . ?
C00W C04G C01W C02F 0.0 . . . . ?
C01W N6 C02Y C04K 73.5(9) . . . . ?
C01W N6 C04P O5 172.4(7) . . . . ?
C01W N6 C04P C03E -3.4(10) . . . . ?
C01W C02F C02V C01G 0.0 . . . . ?
C02G C041 C04Y C057 179.0(8) . . . . ?
C02I C01B C03D N4 164.8(7) . . . . ?
C02I C01B C03D C018 -22.3(11) . . . . ?
C02J C01M C01S N9 162.9(7) . . . . ?
C02J C01M C01S C014 -14.9(11) . . . . ?
C02Q N11 C03G C04E -164.8(6) . . . . ?
C02Q N11 C03G C049 39.0(8) . . . . ?
C02Q N11 C051 C05S -106.6(10) . . . . ?
C02Q C021 C030 C03Q 171.7(6) . . . . ?
C02R C03P C04M C04L 169.1(7) . . . . ?
C02R C04B C04U C04A -70.2(10) . . . . ?
C02S N12 C03C O10 -19.6(12) . . . . ?
C02S N12 C03C C03Z 171.5(6) . . . . ?
C02S N12 C01D C03W 29.5(7) . . . . ?
C02S N12 C01D C03Y -133.3(5) . . . . ?
C02X N1 C00N O1 -22.3(11) . . . . ?
C02X N1 C00N C036 157.9(6) . . . . ?
C02X N1 C02P C031 40.1(7) . . . . ?
C02X N1 C02P C033 -126.0(5) . . . . ?
C02X C04L C04M C03P -62.8(10) . . . . ?
C02Y N6 C01W C02F -136.3(6) . . . . ?
C02Y N6 C01W C04G 26.6(8) . . . . ?
C02Y N6 C04P O5 -14.7(12) . . . . ?
C02Y N6 C04P C03E 169.5(6) . . . . ?
C037 N4 C03D C018 -158.9(7) . . . . ?
C037 N4 C03D C01B 13.9(11) . . . . ?
C037 N4 C050 C05F -89.6(8) . . . . ?
C037 C03F C048 C047 -175.9(5) . . . . ?
C037 C03F C048 C01B 27.8(6) . . . . ?
C038 N9 C01S C014 36.0(11) . . . . ?
C038 N9 C01S C01M -141.7(7) . . . . ?
C038 N9 C043 O8 -11.3(11) . . . . ?
C038 N9 C043 C04O 170.7(6) . . . . ?
C03C N12 C02S C05O -91.9(9) . . . . ?
C03C N12 C01D C03W -162.9(6) . . . . ?
C03C N12 C01D C03Y 34.4(8) . . . . ?
C03C C03Z C026 C011 -179.4(6) . . . . ?
C03D N4 C037 O4 -175.7(7) . . . . ?
C03D N4 C037 C03F 9.3(10) . . . . ?
C03D N4 C050 C05F 69.5(8) . . . . ?
C03D C018 C01Q C03M -164.9(7) . . . . ?
C03D C018 C01Q C03L 5.9(11) . . . . ?
C03D C01B C02I C03L 9.2(11) . . . . ?
C03L N3 C028 O3 -179.7(8) . . . . ?
C03L N3 C028 C01J 0.3(11) . . . . ?
C03L N3 C04I C056 39.5(10) . . . . ?
C03L C01Q C03M C01U -157.7(6) . . . . ?
C03L C01Q C03M C01J -1.4(8) . . . . ?
C03P C02R C04B C04U 162.1(7) . . . . ?
C03S N2 C023 C01A -161.6(6) . . . . ?
C03S N2 C023 C046 37.2(8) . . . . ?
C03S N2 C04A C04U -72.8(10) . . . . ?
C041 C02G C04K C02Y 95.1(10) . . . . ?
C041 C04Y C057 C04V -143.5(9) . . . . ?
C042 N10 C00T O7 179.2(8) . . . . ?
C042 N10 C00T C00R 0.8(11) . . . . ?
C042 N10 C04C C05D 80.1(10) . . . . ?
C043 N9 C01S C014 -155.3(8) . . . . ?
C043 N9 C01S C01M 27.0(11) . . . . ?
C043 N9 C038 C05W -96.9(10) . . . . ?
C043 C04O C034 C02W 178.8(6) . . . . ?
C04A N2 C023 C01A 35.1(8) . . . . ?
C04A N2 C023 C046 -126.1(6) . . . . ?
C04A N2 C03S O2 -19.0(12) . . . . ?
C04A N2 C03S C022 160.9(7) . . . . ?
C04B C02R C03P C04M -167.4(7) . . . . ?
C04C N10 C00T O7 -16.8(12) . . . . ?
C04C N10 C00T C00R 164.8(7) . . . . ?
C04C N10 C042 C02C -142.1(8) . . . . ?
C04C N10 C042 C02J 44.1(11) . . . . ?
C04C C05D C38 C04Z 99.6(12) . . . . ?
C04D C05P C29 C05H 79.9(14) . . . . ?
C04E C03G C049 C01V 160.0(5) . . . . ?
C04E C03G C049 C03W 0.0 . . . . ?
C03G N11 C02Q O9 173.9(7) . . . . ?
C03G N11 C02Q C021 0.0(11) . . . . ?
C03G N11 C051 C05S 61.0(10) . . . . ?
C03G C04E C03Y C04Q -152.2(5) . . . . ?
C03G C04E C03Y C01D 0.0 . . . . ?
C03G C049 C03W C01D 0.0 . . . . ?
C049 C01V C021 C030 -161.4(5) . . . . ?
C049 C01V C021 C02Q 26.4(6) . . . . ?
C049 C01V C03X C03A 160.8(5) . . . . ?
C049 C03W C01D N12 -162.2(5) . . . . ?
C049 C03W C01D C03Y 0.0 . . . . ?
C03W C01D C03Y C04Q 154.1(5) . . . . ?
C03W C01D C03Y C04E 0.0 . . . . ?
C01D N12 C02S C05O 76.2(9) . . . . ?
C01D N12 C03C O10 172.7(7) . . . . ?
C01D N12 C03C C03Z 3.8(10) . . . . ?
C03Y C04Q C03Z C026 -159.3(4) . . . . ?
C03Y C04Q C03Z C03C 20.1(6) . . . . ?
C03Y C04E C03G N11 -154.8(6) . . . . ?
C03Y C04E C03G C049 0.0 . . . . ?
C04I N3 C028 O3 -11.6(12) . . . . ?
C04I N3 C028 C01J 168.4(6) . . . . ?
C04I N3 C03L C01Q -143.5(7) . . . . ?
C04I N3 C03L C02I 40.6(10) . . . . ?
C04K C02G C041 C04Y -169.4(8) . . . . ?
C04P N6 C01W C02F 36.7(8) . . . . ?
C04P N6 C01W C04G -160.5(6) . . . . ?
C04P N6 C02Y C04K -99.4(9) . . . . ?
C04P C03E C04H C024 -179.1(6) . . . . ?
C04S N8 C01X C01K 20.7(9) . . . . ?
C04S N8 C01X C035 -139.8(6) . . . . ?
C04S N8 C025 O11 -5.5(12) . . . . ?
C04S N8 C025 C02U 178.2(6) . . . . ?
C04S C05Y C061 C05K 102.7(11) . . . . ?
C04T C05K C061 C05Y -159.0(10) . . . . ?
C04X C04T C05K C061 162.7(10) . . . . ?
C050 N4 C037 O4 -18.6(10) . . . . ?
C050 N4 C037 C03F 166.4(5) . . . . ?
C050 N4 C03D C018 44.0(9) . . . . ?
C050 N4 C03D C01B -143.2(7) . . . . ?
C051 N11 C02Q O9 -18.4(12) . . . . ?
C051 N11 C02Q C021 167.7(6) . . . . ?
C051 N11 C03G C04E 27.7(8) . . . . ?
C051 N11 C03G C049 -128.5(6) . . . . ?
C056 C052 C05L C059 81.8(10) . . . . ?
C059 C05B C05F C050 106.3(11) . . . . ?
C05B C059 C05L C052 85.8(11) . . . . ?
C05K C04T C04X C03R -161.7(10) . . . . ?
C05L C052 C056 C04I -166.9(8) . . . . ?
C05L C059 C05B C05F 174.8(8) . . . . ?
C05O C05H C29 C05P 165.9(11) . . . . ?
C05P C04D C05S C051 -172.3(11) . . . . ?
C05R C04Z C38 C05D -175(3) . . . . ?
C05R C05I C05W C038 -94.7(14) . . . . ?
C05S C04D C05P C29 84.0(12) . . . . ?
C05W C05I C05R C04Z 150.2(11) . . . . ?
C29 C05H C05O C02S 137.9(11) . . . . ?
C38 C04Z C05R C05I 34(4) . . . . ?
C17 C12 C25 C22 175.3(17) . . . . ?
C25 C12 C17 C7 178.3(17) . . . . ?
C26 C22 C25 C12 67(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.051 -0.074 -0.230 2311.5 546.6 ?
2 0.439 0.047 0.445 14.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_250304d_wenjing_r_m_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2440962'
loop_
_audit_author_name
_audit_author_address
'Yixiao Song'
;UCAS
China
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_audit_creation_date             2025-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H72 N6 O6'
_chemical_formula_sum            'C84 H72 N6 O6'
_chemical_formula_weight         1261.47
_chemical_absolute_configuration ?
_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 0.0137 0.0067 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   17.728(2)
_cell_length_b                   17.892(2)
_cell_length_c                   19.632(2)
_cell_angle_alpha                65.980(5)
_cell_angle_beta                 81.665(6)
_cell_angle_gamma                77.601(6)
_cell_volume                     5543.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      42.57
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1665
_diffrn_reflns_av_unetI/netI     0.1868
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            101204
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        42.573
_diffrn_reflns_theta_max         42.573
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.200057
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                9386
_reflns_number_total             23091
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(6)
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1737
_refine_ls_number_reflns         23091
_refine_ls_number_restraints     2466
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      30.262
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2860
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(6)
 0.5(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 C088-C081
 1.56 with sigma of 0.01
 C103-C108
 1.56 with sigma of 0.01
 C070-C147
 1.56 with sigma of 0.01
 C020-C034
 1.56 with sigma of 0.01
 C116-C146
 1.55 with sigma of 0.01
 C036-C066
 1.55 with sigma of 0.01
 C117-C122
 1.55 with sigma of 0.01
 C039-C061
 1.55 with sigma of 0.01
 C024-C025
 1.55 with sigma of 0.008
 C139-C150
 1.55 with sigma of 0.008
 C011-C013
 1.55 with sigma of 0.008
 C064-C114
 1.55 with sigma of 0.005
 C081-C088
 1.55 with sigma of 0.005
 C025-C024
 1.39 with sigma of 0.01
 C034-C020
 1.54 with sigma of 0.01
 C129-C070
 1.39 with sigma of 0.01
 C108-C103
 1.39 with sigma of 0.01
 H19C_$1-H16N
 2.15 with sigma of 0.01
 C013-C011
 1.54 with sigma of 0.005
 C146-C116
 1.39 with sigma of 0.01
 C063-C048
 1.39 with sigma of 0.01
 C196-C187
 2.3 with sigma of 0.01
 C150-C139
 1.54 with sigma of 0.01
 C182-C170 \\sim C186-C182 \\sim C182-C178 \\sim C186-C163 \\sim C178-C163
\\sim C163-C110 \\sim C191-
 C170 \\sim C199-C170 \\sim C199-C158 \\sim C191-C158 \\sim C158-C124 \\sim
C192-C157 \\sim C203-C192 ~
 C203-C194 \\sim C196-C194 \\sim C30-C196 \\sim C30-C187 \\sim C187-C152 \\sim
C138-C055 \\sim C138-
 C111 \\sim C125-C111 \\sim C168-C125 \\sim C177-C168 \\sim C177-C173 \\sim
C173-C112 \\sim C166-C159 ~
 C181-C166 \\sim C181-C174 \\sim C180-C174 \\sim C180-C176 \\sim C189-C176
\\sim C189-C135 \\sim C161-
 C120 \\sim C161-C160 \\sim C160-C130 \\sim C145-C130 \\sim C164-C145 \\sim
C164-C149 \\sim C149-C115 ~
 C183-C052 \\sim C193-C183 \\sim C193-C188 \\sim C188-C179 \\sim C179-C175
\\sim C175-C155 \\sim C155-
 C151
 with sigma of 0.01
4. Rigid bond restraints
 C152, C187
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within -2A
6. Others
 Fixed Sof: H15G(0.5) H15H(0.5) H15E(0.5) H15F(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) H16D(0.5) H17C(0.5) H17D(0.5) H17A(0.5) H17B(0.5) C178(0.5)
 H17I(0.5) H17J(0.5) H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) C186(0.5)
 H18E(0.5) H18F(0.5) C191(0.5) H19A(0.5) H19B(0.5) C199(0.5) H19I(0.5) H19J(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C052(H05C,H05D), C055(H05A,H05B), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,
 H11F), C115(H11G,H11H), C120(H12E,H12F), C124(H12A,H12B), C125(H12C,H12D),
 C130(H13C,H13D), C135(H13E,H13F), C138(H13A,H13B), C145(H14A,H14B), C149(H14C,
 H14D), C151(H15I,H15J), C152(H15A,H15B), C155(H15K,H15L), C157(H15C,H15D),
 C158(H15G,H15H), C158(H15E,H15F), C159(H15M,H15N), C160(H16G,H16H), C161(H16I,
 H16J), C163(H16A,H16B), C163(H16C,H16D), C164(H16K,H16L), C166(H16M,H16N),
 C168(H16E,H16F), C170(H17C,H17D), C170(H17A,H17B), C173(H17E,H17F), C174(H17K,
 H17L), C175(H17M,H17N), C176(H17O,H17P), C177(H17G,H17H), C178(H17I,H17J),
 C179(H17Q,H17R), C180(H18I,H18J), C181(H18K,H18L), C182(H18A,H18B), C182(H18C,
 H18D), C183(H18M,H18N), C186(H18E,H18F), C187(H18G,H18H), C188(H18O,H18P),
 C189(H18Q,H18R), C191(H19A,H19B), C192(H19C,H19D), C193(H19K,H19L), C194(H19E,
 H19F), C196(H19G,H19H), C199(H19I,H19J), C203(H20A,H20B), C30(H30A,H30B)
7.b Aromatic/amide H refined with riding coordinates:
 C014(H014), C017(H017), C038(H038), C044(H044), C046(H046), C049(H049),
 C054(H054), C060(H060), C147(H147), C117(H117), C122(H122), C073(H073),
 C075(H075), C078(H078), C080(H080), C083(H083), C086(H086), C090(H090),
 C093(H093), C095(H095), C096(H096), C097(H097), C098(H098), C101(H101),
 C109(H109), C113(H113), C114(H114), C118(H118), C119(H119), C123(H123),
 C126(H126), C127(H127), C128(H128), C132(H132), C133(H133), C136(H136),
 C140(H140), C141(H141), C142(H142), C143(H143), C144(H144), C148(H148),
 C153(H153), C156(H156), C165(H165), C167(H167), C169(H169), C171(H171)
7.c Fitted hexagon refined as free rotating group:
 C070(C147,C104,C117,C122,C072)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.5897(7) 0.0325(7) 0.4791(7) 0.112(3) Uani 1 1 d . U . . .
O002 O 0.4145(5) -0.2358(5) 0.2361(5) 0.100(3) Uani 1 1 d . U . . .
O003 O 0.5963(5) -0.1021(5) 0.5023(4) 0.105(3) Uani 1 1 d . U . . .
N004 N 0.4619(7) -0.3074(8) 0.3517(7) 0.110(3) Uani 1 1 d . U . . .
O005 O 0.2867(6) -0.2269(6) 0.9558(5) 0.104(3) Uani 1 1 d . U . . .
N006 N 0.4455(8) 0.3285(8) 0.5070(6) 0.118(3) Uani 1 1 d . U . . .
N007 N -0.1113(9) 0.1566(8) 0.3852(9) 0.140(4) Uani 1 1 d . U . . .
N008 N 0.6964(8) -0.3897(8) 1.1009(7) 0.117(3) Uani 1 1 d . U . . .
O009 O 0.0088(6) -0.0008(7) 0.9029(6) 0.136(3) Uani 1 1 d . U . . .
N010 N 0.5950(8) -0.3344(7) 0.5996(8) 0.119(3) Uani 1 1 d . U . . .
C011 C 0.3556(9) -0.2446(9) 0.9626(8) 0.101(4) Uani 1 1 d D U . . .
O012 O 0.7956(7) -0.4028(7) 1.1659(6) 0.136(4) Uani 1 1 d . U . . .
C013 C 0.4193(8) -0.2480(8) 0.9010(7) 0.099(3) Uani 1 1 d D U . . .
C014 C 0.3984(8) -0.2027(8) 0.8262(8) 0.097(3) Uani 1 1 d . U . . .
H014 H 0.346499 -0.175103 0.817038 0.116 Uiso 1 1 calc R U . . .
C015 C 0.4564(9) 0.0260(8) 0.5828(8) 0.098(3) Uani 1 1 d . U . . .
N016 N 0.0649(9) -0.4254(9) 0.8878(7) 0.125(3) Uani 1 1 d . U . . .
C017 C 0.4489(8) 0.1805(8) 0.5350(7) 0.094(3) Uani 1 1 d . U . . .
H017 H 0.396145 0.185695 0.553049 0.113 Uiso 1 1 calc R U . . .
C018 C 0.4924(9) -0.2914(9) 0.9153(8) 0.100(3) Uani 1 1 d . U . . .
N019 N 0.3899(8) -0.2650(7) 1.0296(7) 0.115(3) Uani 1 1 d . U . . .
C020 C 0.4808(8) 0.2450(9) 0.5131(8) 0.108(3) Uani 1 1 d D U . . .
O021 O 0.4448(6) 0.4506(7) 0.5138(5) 0.137(3) Uani 1 1 d . U . . .
C022 C 0.5570(9) 0.1033(8) 0.4982(8) 0.101(3) Uani 1 1 d . U . . .
C023 C 0.5421(8) -0.3173(9) 0.5407(9) 0.103(3) Uani 1 1 d . U . . .
C024 C 0.4332(8) -0.2356(8) 0.2925(9) 0.094(3) Uani 1 1 d D U . . .
C025 C 0.4350(9) -0.1573(8) 0.3007(8) 0.105(3) Uani 1 1 d D U . . .
O026 O 0.6224(7) -0.3997(7) 0.7201(6) 0.143(4) Uani 1 1 d . U . . .
N027 N 0.0596(8) -0.1326(9) 0.9218(7) 0.131(3) Uani 1 1 d . U . . .
O028 O -0.2183(7) 0.1221(7) 0.4583(6) 0.141(4) Uani 1 1 d . U . . .
C029 C 0.0056(10) -0.2027(11) 0.8628(8) 0.117(4) Uani 1 1 d . U . . .
C030 C 0.4767(8) -0.1591(10) 0.3576(9) 0.106(3) Uani 1 1 d . U . . .
C031 C 0.4508(9) -0.1976(9) 0.7669(8) 0.095(3) Uani 1 1 d . U . . .
C032 C 0.5034(8) -0.0466(9) 0.5776(8) 0.093(3) Uani 1 1 d . U . . .
C033 C 0.4684(9) -0.2811(8) 1.0383(8) 0.097(3) Uani 1 1 d . U . . .
C034 C 0.5685(8) 0.2371(8) 0.4969(7) 0.098(3) Uani 1 1 d D U . . .
C035 C 0.4823(9) 0.1089(8) 0.5346(7) 0.093(3) Uani 1 1 d . U . . .
C036 C 0.6163(8) -0.2545(9) 1.1397(8) 0.102(3) Uani 1 1 d D U . . .
C037 C 0.4440(8) -0.1280(8) 0.6933(8) 0.093(3) Uani 1 1 d . U . . .
C038 C 0.6002(8) 0.1668(8) 0.4855(7) 0.099(3) Uani 1 1 d . U . . .
H038 H 0.653229 0.159632 0.468533 0.119 Uiso 1 1 calc R U . . .
C039 C 0.3798(9) -0.0136(9) 0.2693(9) 0.120(4) Uani 1 1 d D U . . .
O040 O 0.9594(9) 0.3119(8) 0.6723(8) 0.169(4) Uani 1 1 d . U . . .
N041 N 0.1653(11) 0.2834(9) 0.3128(9) 0.150(4) Uani 1 1 d . U . . .
C042 C 0.5785(9) -0.2884(9) 1.1003(8) 0.099(3) Uani 1 1 d . U . . .
N043 N 0.7386(9) 0.2049(11) 1.0546(9) 0.153(4) Uani 1 1 d . U . . .
C044 C 0.5955(8) -0.3489(8) 1.0113(8) 0.101(4) Uani 1 1 d . U . . .
H044 H 0.630270 -0.377104 0.984486 0.121 Uiso 1 1 calc R U . . .
C045 C 0.5657(9) -0.0408(9) 0.5181(8) 0.100(3) Uani 1 1 d . U . . .
C046 C 0.5005(9) -0.2642(8) 1.0884(8) 0.101(4) Uani 1 1 d . U . . .
H046 H 0.468260 -0.234893 1.115879 0.121 Uiso 1 1 calc R U . . .
C047 C 0.4788(9) -0.4271(9) 0.6249(9) 0.106(3) Uani 1 1 d . U . . .
C048 C 0.5040(9) -0.4194(8) 0.6834(9) 0.106(4) Uani 1 1 d D U . . .
C049 C 0.0093(10) -0.2820(10) 0.8590(8) 0.115(4) Uani 1 1 d . U . . .
H049 H -0.031612 -0.289196 0.837020 0.138 Uiso 1 1 calc R U . . .
C050 C 0.3969(10) -0.4730(8) 0.7699(9) 0.114(4) Uani 1 1 d . U . . .
N051 N 0.9230(10) 0.2409(10) 0.7946(10) 0.147(4) Uani 1 1 d . U . . .
C052 C 0.4758(9) -0.3896(9) 0.3435(8) 0.119(4) Uani 1 1 d D U . . .
H05C H 0.472253 -0.378673 0.290264 0.143 Uiso 1 1 calc R U . . .
H05D H 0.433802 -0.420407 0.372541 0.143 Uiso 1 1 calc R U . . .
C053 C 0.7606(11) -0.0847(12) 1.1281(10) 0.131(4) Uani 1 1 d . U . . .
C054 C 0.3757(9) -0.4915(9) 0.7124(9) 0.115(4) Uani 1 1 d . U . . .
H054 H 0.332643 -0.518848 0.721530 0.138 Uiso 1 1 calc R U . . .
C055 C 0.6444(9) 0.0440(8) 0.4141(7) 0.118(4) Uani 1 1 d D U . . .
H05A H 0.670903 -0.010903 0.414810 0.142 Uiso 1 1 calc R U . . .
H05B H 0.684192 0.074009 0.416628 0.142 Uiso 1 1 calc R U . . .
C056 C 0.5022(9) -0.3769(9) 0.5516(9) 0.106(3) Uani 1 1 d . U . . .
C057 C 0.4769(8) -0.3067(9) 0.4187(9) 0.097(3) Uani 1 1 d . U . . .
C058 C 0.9089(13) 0.2922(13) 0.7291(14) 0.136(5) Uani 1 1 d . U . . .
C059 C 0.6071(10) 0.2918(9) 0.5063(7) 0.102(3) Uani 1 1 d . U . . .
C060 C 0.3869(8) -0.0865(10) 0.2626(8) 0.110(4) Uani 1 1 d . U . . .
H060 H 0.355639 -0.088798 0.228316 0.132 Uiso 1 1 calc R U . . .
C061 C 0.3046(10) 0.0515(10) 0.2581(9) 0.121(4) Uani 1 1 d D U . . .
O062 O 0.2808(8) 0.2980(8) 0.2440(8) 0.170(5) Uani 1 1 d . U . . .
C063 C 0.5726(10) -0.3876(10) 0.6701(10) 0.115(4) Uani 1 1 d D U . . .
C064 C 0.8233(10) 0.3280(9) 0.7179(8) 0.120(4) Uani 1 1 d D U . . .
C065 C 0.8257(10) 0.1427(12) 0.9797(10) 0.124(4) Uani 1 1 d . U . . .
C066 C 0.7027(8) -0.2859(9) 1.1445(7) 0.103(3) Uani 1 1 d D U . . .
C067 C 0.4868(12) 0.3808(10) 0.5166(8) 0.113(4) Uani 1 1 d . U . . .
O068 O 0.1248(8) -0.5512(8) 0.8869(6) 0.168(4) Uani 1 1 d . U . . .
C069 C 0.6198(9) -0.3405(9) 1.0730(8) 0.102(3) Uani 1 1 d . U . . .
C070 C 0.2035(6) -0.4529(6) 0.8722(5) 0.111(4) Uani 1 1 d DG U . . .
C147 C 0.2679(7) -0.4902(5) 0.8409(5) 0.124(4) Uani 1 1 d DG U . . .
H147 H 0.263260 -0.532163 0.824572 0.149 Uiso 1 1 calc R U . . .
C104 C 0.3392(6) -0.4661(6) 0.8333(5) 0.118(4) Uani 1 1 d G U . . .
C117 C 0.3461(5) -0.4047(6) 0.8572(6) 0.119(4) Uani 1 1 d DG U . . .
H117 H 0.394781 -0.388250 0.851996 0.143 Uiso 1 1 calc R U . . .
C122 C 0.2817(7) -0.3674(5) 0.8885(5) 0.115(4) Uani 1 1 d DG U . . .
H122 H 0.286335 -0.325491 0.904826 0.138 Uiso 1 1 calc R U . . .
C072 C 0.2104(6) -0.3915(6) 0.8961(5) 0.114(4) Uani 1 1 d G U . . .
C071 C 0.7348(11) -0.3659(11) 1.1377(9) 0.107(4) Uani 1 1 d . U . . .
C073 C 0.4843(9) -0.0843(10) 0.3579(8) 0.118(4) Uani 1 1 d . U . . .
H073 H 0.523092 -0.082177 0.385397 0.142 Uiso 1 1 calc R U . . .
C074 C -0.0155(11) 0.2109(10) 0.4232(11) 0.127(4) Uani 1 1 d . U . . .
C075 C 0.7503(9) -0.2358(10) 1.1530(8) 0.114(4) Uani 1 1 d . U . . .
H075 H 0.804104 -0.255514 1.158791 0.137 Uiso 1 1 calc R U . . .
C076 C 0.7168(10) -0.1570(11) 1.1526(8) 0.115(4) Uani 1 1 d . U . . .
C077 C 0.1406(10) -0.3331(10) 0.8990(7) 0.115(4) Uani 1 1 d . U . . .
C078 C 0.5918(8) -0.1887(9) 1.1547(7) 0.103(4) Uani 1 1 d . U . . .
H078 H 0.537423 -0.175693 1.163525 0.123 Uiso 1 1 calc R U . . .
C079 C 0.5172(9) -0.3140(9) 0.9897(8) 0.101(3) Uani 1 1 d . U . . .
C080 C 0.1710(11) 0.0707(10) 0.2615(8) 0.127(4) Uani 1 1 d . U . . .
H080 H 0.126326 0.052808 0.256154 0.153 Uiso 1 1 calc R U . . .
C081 C 0.7118(10) 0.3808(9) 0.6348(8) 0.119(4) Uani 1 1 d D U . . .
C082 C 0.5048(8) -0.2342(9) 0.4141(8) 0.099(3) Uani 1 1 d . U . . .
C083 C 0.8729(10) 0.1540(11) 0.9113(10) 0.123(4) Uani 1 1 d . U . . .
H083 H 0.910429 0.109169 0.907101 0.147 Uiso 1 1 calc R U . . .
C084 C 0.5653(10) 0.3567(9) 0.5278(8) 0.106(3) Uani 1 1 d . U . . .
C085 C 0.7991(11) 0.2833(11) 0.8491(10) 0.119(4) Uani 1 1 d . U . . .
C086 C 0.4706(8) -0.3700(9) 0.4876(9) 0.104(4) Uani 1 1 d . U . . .
H086 H 0.442880 -0.411848 0.492032 0.125 Uiso 1 1 calc R U . . .
C087 C -0.0426(10) -0.1290(12) 0.8249(9) 0.121(4) Uani 1 1 d . U . . .
C088 C 0.6762(10) 0.3738(9) 0.5705(8) 0.111(4) Uani 1 1 d D U . . .
C089 C 0.8223(10) 0.0610(12) 1.0391(10) 0.133(4) Uani 1 1 d . U . . .
C090 C 0.3974(9) 0.0201(8) 0.6331(8) 0.107(4) Uani 1 1 d . U . . .
H090 H 0.362244 0.069333 0.630505 0.129 Uiso 1 1 calc R U . . .
C091 C -0.1032(10) 0.0314(12) 0.7162(11) 0.135(4) Uani 1 1 d . U . . .
C092 C 0.0714(11) -0.2010(11) 0.8972(8) 0.124(4) Uani 1 1 d . U . . .
C093 C 0.1377(10) -0.2587(10) 0.9103(7) 0.113(4) Uani 1 1 d . U . . .
H093 H 0.181319 -0.249377 0.926749 0.135 Uiso 1 1 calc R U . . .
C094 C 0.7792(11) 0.2065(12) 0.9811(10) 0.128(4) Uani 1 1 d . U . . .
C095 C 0.6006(10) 0.3925(8) 0.5608(8) 0.110(4) Uani 1 1 d . U . . .
H095 H 0.569912 0.432873 0.577687 0.132 Uiso 1 1 calc R U . . .
C096 C 0.4963(8) -0.1220(8) 0.6334(7) 0.091(3) Uani 1 1 d . U . . .
H096 H 0.527977 -0.170924 0.630586 0.109 Uiso 1 1 calc R U . . .
C097 C 0.7377(10) -0.0173(12) 1.1434(10) 0.138(5) Uani 1 1 d . U . . .
H097 H 0.703727 -0.020473 1.186204 0.166 Uiso 1 1 calc R U . . .
C098 C 0.6855(10) 0.2752(8) 0.5075(7) 0.105(4) Uani 1 1 d . U . . .
H098 H 0.715306 0.239500 0.484858 0.126 Uiso 1 1 calc R U . . .
C099 C -0.0313(11) 0.1793(10) 0.3720(10) 0.126(4) Uani 1 1 d . U . . .
C100 C 0.0680(11) -0.3475(12) 0.8849(8) 0.118(4) Uani 1 1 d . U . . .
C101 C 0.4674(9) -0.4428(8) 0.7527(9) 0.108(4) Uani 1 1 d . U . . .
H101 H 0.490342 -0.438616 0.791552 0.130 Uiso 1 1 calc R U . . .
C102 C 0.1621(11) 0.1449(10) 0.2798(9) 0.124(4) Uani 1 1 d . U . . .
C103 C 0.0132(10) -0.0590(13) 0.8862(9) 0.125(4) Uani 1 1 d D U . . .
C105 C 0.7624(10) 0.0604(12) 1.0976(10) 0.133(4) Uani 1 1 d . U . . .
C106 C 0.8642(12) 0.2261(13) 0.8550(11) 0.126(4) Uani 1 1 d . U . . .
C107 C 0.0970(12) 0.1779(10) 0.3126(9) 0.129(4) Uani 1 1 d . U . . .
C108 C -0.0332(9) -0.0550(11) 0.8276(9) 0.119(4) Uani 1 1 d D U . . .
C109 C 0.6681(9) 0.3951(9) 0.6909(10) 0.122(4) Uani 1 1 d . U . . .
H109 H 0.616967 0.425327 0.681959 0.147 Uiso 1 1 calc R U . . .
C110 C 0.3343(8) -0.2829(8) 1.0991(8) 0.112(4) Uani 1 1 d D U . . .
H11A H 0.284014 -0.245155 1.086872 0.134 Uiso 1 1 calc R U . . .
H11B H 0.355870 -0.273932 1.138380 0.134 Uiso 1 1 calc R U . . .
C111 C 0.5736(8) 0.1862(8) 0.3169(8) 0.131(4) Uani 1 1 d D U . . .
H11C H 0.585500 0.213226 0.262440 0.157 Uiso 1 1 calc R U . . .
H11D H 0.602813 0.208315 0.341778 0.157 Uiso 1 1 calc R U . . .
C112 C 0.3670(10) 0.3578(9) 0.4797(8) 0.124(4) Uani 1 1 d D U . . .
H11E H 0.341365 0.405222 0.493228 0.149 Uiso 1 1 calc R U . . .
H11F H 0.336143 0.312705 0.504116 0.149 Uiso 1 1 calc R U . . .
C113 C 0.2992(11) 0.1289(11) 0.2585(9) 0.127(4) Uani 1 1 d . U . . .
H113 H 0.345934 0.149768 0.251207 0.152 Uiso 1 1 calc R U . . .
C114 C 0.7943(10) 0.3537(9) 0.6405(8) 0.126(4) Uani 1 1 d D U . . .
H114 H 0.828274 0.351911 0.598830 0.152 Uiso 1 1 calc R U . . .
C115 C 0.1030(9) -0.1411(9) 0.9853(8) 0.128(4) Uani 1 1 d D U . . .
H11G H 0.109392 -0.085550 0.980602 0.153 Uiso 1 1 calc R U . . .
H11H H 0.155130 -0.174571 0.983940 0.153 Uiso 1 1 calc R U . . .
C116 C 0.2346(12) 0.1762(10) 0.2682(10) 0.136(4) Uani 1 1 d D U . . .
C118 C 0.7234(9) 0.3123(9) 0.5431(8) 0.118(4) Uani 1 1 d . U . . .
H118 H 0.777602 0.297268 0.548730 0.142 Uiso 1 1 calc R U . . .
C119 C 0.6364(9) -0.1330(9) 1.1599(8) 0.112(4) Uani 1 1 d . U . . .
H119 H 0.613079 -0.083761 1.167535 0.134 Uiso 1 1 calc R U . . .
C120 C -0.0099(9) -0.4561(9) 0.9135(7) 0.123(4) Uani 1 1 d D U . . .
H12E H -0.006725 -0.506394 0.902980 0.147 Uiso 1 1 calc R U . . .
H12F H -0.051268 -0.413281 0.884145 0.147 Uiso 1 1 calc R U . . .
C121 C -0.1031(11) 0.1023(12) 0.6431(11) 0.141(4) Uani 1 1 d . U . . .
C123 C 0.5204(8) -0.2547(9) 0.7821(8) 0.103(4) Uani 1 1 d . U . . .
H123 H 0.553557 -0.263416 0.742404 0.123 Uiso 1 1 calc R U . . .
C124 C 0.7132(9) -0.4734(9) 1.1059(8) 0.116(4) Uani 1 1 d D U . . .
H12A H 0.769996 -0.491773 1.107028 0.139 Uiso 1 1 calc R U . . .
H12B H 0.697465 -0.473928 1.059799 0.139 Uiso 1 1 calc R U . . .
C125 C 0.4874(8) 0.2121(9) 0.3333(9) 0.133(4) Uani 1 1 d D U . . .
H12C H 0.471067 0.171785 0.382536 0.159 Uiso 1 1 calc R U . . .
H12D H 0.458255 0.209460 0.295150 0.159 Uiso 1 1 calc R U . . .
C126 C 0.7589(10) 0.2728(11) 0.9165(10) 0.125(4) Uani 1 1 d . U . . .
H126 H 0.715150 0.313366 0.918388 0.150 Uiso 1 1 calc R U . . .
C127 C 0.3839(9) -0.0576(9) 0.6916(8) 0.113(4) Uani 1 1 d . U . . .
H127 H 0.339845 -0.062452 0.726038 0.135 Uiso 1 1 calc R U . . .
C128 C 0.0512(11) 0.2450(10) 0.4005(10) 0.130(4) Uani 1 1 d . U . . .
H128 H 0.061300 0.277283 0.425376 0.156 Uiso 1 1 calc R U . . .
C129 C 0.1296(9) -0.4763(11) 0.8843(9) 0.127(4) Uani 1 1 d D U . . .
C130 C 0.0044(9) -0.3845(9) 1.0546(8) 0.133(4) Uani 1 1 d D U . . .
H13C H 0.051895 -0.383660 1.021025 0.160 Uiso 1 1 calc R U . . .
H13D H 0.016583 -0.428604 1.104150 0.160 Uiso 1 1 calc R U . . .
C131 C 0.7358(11) 0.1337(14) 1.1101(12) 0.141(5) Uani 1 1 d . U . . .
C132 C 0.5416(8) -0.2458(9) 0.4767(9) 0.105(4) Uani 1 1 d . U . . .
H132 H 0.566931 -0.203428 0.475318 0.126 Uiso 1 1 calc R U . . .
C133 C -0.1347(10) 0.1075(11) 0.5797(11) 0.139(4) Uani 1 1 d . U . . .
H133 H -0.175094 0.076926 0.587808 0.166 Uiso 1 1 calc R U . . .
C134 C 0.7722(11) 0.3341(10) 0.7771(10) 0.117(4) Uani 1 1 d . U . . .
C135 C 0.1513(11) 0.3736(10) 0.3000(9) 0.149(5) Uani 1 1 d D U . . .
H13E H 0.201106 0.390966 0.298703 0.179 Uiso 1 1 calc R U . . .
H13F H 0.117291 0.382565 0.341685 0.179 Uiso 1 1 calc R U . . .
C136 C 0.4320(9) -0.0065(9) 0.3152(9) 0.124(4) Uani 1 1 d . U . . .
H136 H 0.433022 0.044910 0.318160 0.148 Uiso 1 1 calc R U . . .
C137 C -0.0571(11) 0.1962(10) 0.4918(11) 0.130(4) Uani 1 1 d . U . . .
C138 C 0.6038(9) 0.0933(8) 0.3411(8) 0.131(4) Uani 1 1 d D U . . .
H13A H 0.640260 0.085597 0.300286 0.157 Uiso 1 1 calc R U . . .
H13B H 0.559293 0.066580 0.344009 0.157 Uiso 1 1 calc R U . . .
C139 C -0.1527(13) 0.1388(11) 0.4496(11) 0.134(5) Uani 1 1 d D U . . .
C140 C 0.0219(11) 0.1564(10) 0.3258(9) 0.127(4) Uani 1 1 d . U . . .
H140 H 0.009493 0.125041 0.301041 0.153 Uiso 1 1 calc R U . . .
C141 C 0.2422(11) 0.0281(10) 0.2522(8) 0.118(4) Uani 1 1 d . U . . .
H141 H 0.246433 -0.019721 0.241166 0.142 Uiso 1 1 calc R U . . .
C142 C 0.5416(8) -0.3007(8) 0.8593(8) 0.103(4) Uani 1 1 d . U . . .
H142 H 0.589902 -0.337000 0.869967 0.124 Uiso 1 1 calc R U . . .
C143 C 0.8537(10) -0.0154(11) 1.0363(10) 0.132(4) Uani 1 1 d . U . . .
H143 H 0.898643 -0.017917 1.003899 0.159 Uiso 1 1 calc R U . . .
C144 C 0.4163(10) -0.4706(9) 0.6427(9) 0.118(4) Uani 1 1 d . U . . .
H144 H 0.401622 -0.486088 0.606228 0.142 Uiso 1 1 calc R U . . .
C145 C -0.0175(9) -0.3015(9) 1.0625(9) 0.139(5) Uani 1 1 d D U . . .
H14A H -0.059545 -0.304891 1.102245 0.167 Uiso 1 1 calc R U . . .
H14B H -0.037299 -0.258227 1.015071 0.167 Uiso 1 1 calc R U . . .
C146 C 0.2278(15) 0.2588(11) 0.2719(12) 0.151(5) Uani 1 1 d D U . . .
C148 C 0.8261(10) -0.0870(12) 1.0758(10) 0.141(5) Uani 1 1 d . U . . .
H148 H 0.849024 -0.136891 1.069180 0.169 Uiso 1 1 calc R U . . .
C149 C 0.0577(10) -0.1840(9) 1.0601(8) 0.142(5) Uani 1 1 d D U . . .
H14C H 0.081646 -0.179526 1.100522 0.170 Uiso 1 1 calc R U . . .
H14D H 0.004182 -0.152579 1.057775 0.170 Uiso 1 1 calc R U . . .
C150 C -0.1138(10) 0.1507(11) 0.5101(10) 0.125(4) Uani 1 1 d D U . . .
C151 C 0.6707(8) -0.3053(9) 0.5791(8) 0.115(4) Uani 1 1 d D U . . .
H15I H 0.690081 -0.304735 0.623708 0.138 Uiso 1 1 calc R U . . .
H15J H 0.663767 -0.247774 0.540890 0.138 Uiso 1 1 calc R U . . .
C152 C 1.0099(11) 0.2137(11) 0.8095(10) 0.152(5) Uani 1 1 d D U . . .
H15A H 1.019023 0.158444 0.850926 0.183 Uiso 1 1 calc R U . . .
H15B H 1.040986 0.210576 0.764324 0.183 Uiso 1 1 calc R U . . .
C153 C -0.0637(9) 0.0193(10) 0.7761(10) 0.122(4) Uani 1 1 d . U . . .
H153 H -0.057087 0.067612 0.782055 0.147 Uiso 1 1 calc R U . . .
C154 C 0.1040(12) 0.2358(11) 0.3450(11) 0.140(4) Uani 1 1 d . U . . .
C155 C 0.7304(9) -0.3617(10) 0.5484(8) 0.135(4) Uani 1 1 d D U . . .
H15K H 0.726724 -0.420397 0.579954 0.162 Uiso 1 1 calc R U . . .
H15L H 0.783027 -0.353193 0.551378 0.162 Uiso 1 1 calc R U . . .
C156 C 0.6950(11) 0.3667(10) 0.7642(9) 0.127(4) Uani 1 1 d . U . . .
H156 H 0.659446 0.370209 0.804394 0.153 Uiso 1 1 calc R U . . .
C157 C 0.7262(12) 0.2851(13) 1.0699(11) 0.173(5) Uani 1 1 d D U . . .
H15C H 0.699816 0.332454 1.028290 0.208 Uiso 1 1 calc R U . . .
H15D H 0.693302 0.278361 1.116568 0.208 Uiso 1 1 calc R U . . .
C158 C 0.6752(9) -0.5371(9) 1.1728(8) 0.140(4) Uani 1 1 d D U . . .
H15G H 0.670993 -0.581589 1.156620 0.168 Uiso 0.5 1 calc R U P A 2
H15H H 0.713447 -0.562020 1.211547 0.168 Uiso 0.5 1 calc R U P A 2
H15E H 0.658024 -0.517028 1.213643 0.168 Uiso 0.5 1 calc R U P B 1
H15F H 0.710455 -0.591107 1.192173 0.168 Uiso 0.5 1 calc R U P B 1
C159 C -0.1500(10) 0.1754(9) 0.3131(9) 0.138(4) Uani 1 1 d D U . . .
H15M H -0.111273 0.165277 0.274674 0.165 Uiso 1 1 calc R U . . .
H15N H -0.190222 0.140800 0.323332 0.165 Uiso 1 1 calc R U . . .
C160 C -0.0577(9) -0.4064(9) 1.0241(9) 0.135(4) Uani 1 1 d D U . . .
H16G H -0.079438 -0.356272 0.981838 0.162 Uiso 1 1 calc R U . . .
H16H H -0.099943 -0.420951 1.063543 0.162 Uiso 1 1 calc R U . . .
C161 C -0.0325(9) -0.4775(9) 0.9972(7) 0.129(4) Uani 1 1 d D U . . .
H16I H -0.075235 -0.509728 1.011178 0.155 Uiso 1 1 calc R U . . .
H16J H 0.012235 -0.514694 1.025382 0.155 Uiso 1 1 calc R U . . .
O162 O 0.7056(8) 0.1341(8) 1.1732(8) 0.173(4) Uani 1 1 d . U . . .
C163 C 0.3227(10) -0.3744(9) 1.1274(10) 0.150(5) Uani 1 1 d D U . . .
H16A H 0.318607 -0.397850 1.182689 0.180 Uiso 0.5 1 calc R U P C 1
H16B H 0.273148 -0.375423 1.110402 0.180 Uiso 0.5 1 calc R U P C 1
H16C H 0.337064 -0.396793 1.087819 0.180 Uiso 0.5 1 calc R U P D 2
H16D H 0.268893 -0.381010 1.147305 0.180 Uiso 0.5 1 calc R U P D 2
C164 C 0.0532(9) -0.2760(9) 1.0822(9) 0.143(5) Uani 1 1 d D U . . .
H16K H 0.056412 -0.303739 1.137092 0.172 Uiso 1 1 calc R U . . .
H16L H 0.100333 -0.300407 1.059602 0.172 Uiso 1 1 calc R U . . .
C165 C -0.0560(11) 0.1545(12) 0.6268(11) 0.144(5) Uani 1 1 d . U . . .
H165 H -0.039498 0.163055 0.666551 0.173 Uiso 1 1 calc R U . . .
C166 C -0.1857(10) 0.2674(9) 0.2880(11) 0.161(5) Uani 1 1 d D U . . .
H16M H -0.233948 0.269977 0.319998 0.193 Uiso 1 1 calc R U . . .
H16N H -0.201850 0.284416 0.236799 0.193 Uiso 1 1 calc DR U . . .
C167 C -0.0915(10) -0.1267(12) 0.7775(10) 0.144(5) Uani 1 1 d . U . . .
H167 H -0.106584 -0.175933 0.780742 0.172 Uiso 1 1 calc R U . . .
C168 C 0.4657(9) 0.2998(9) 0.3337(9) 0.136(4) Uani 1 1 d D U . . .
H16E H 0.503060 0.307492 0.362209 0.163 Uiso 1 1 calc R U . . .
H16F H 0.468854 0.341469 0.281806 0.163 Uiso 1 1 calc R U . . .
C169 C -0.0280(10) 0.1990(10) 0.5537(10) 0.132(4) Uani 1 1 d . U . . .
H169 H 0.010902 0.231270 0.545968 0.158 Uiso 1 1 calc R U . . .
C170 C 0.5300(10) -0.5102(10) 1.1691(11) 0.163(5) Uani 1 1 d D U . . .
H17C H 0.524833 -0.568533 1.182268 0.195 Uiso 0.5 1 calc R U P E 2
H17D H 0.552380 -0.491131 1.116879 0.195 Uiso 0.5 1 calc R U P E 2
H17A H 0.549201 -0.477260 1.190922 0.195 Uiso 0.5 1 calc R U P F 1
H17B H 0.521578 -0.561586 1.212578 0.195 Uiso 0.5 1 calc R U P F 1
C171 C -0.1208(10) -0.0455(11) 0.7205(10) 0.142(5) Uani 1 1 d . U . . .
H171 H -0.152764 -0.043516 0.684714 0.170 Uiso 1 1 calc R U . . .
C173 C 0.3697(10) 0.3848(9) 0.3951(8) 0.144(5) Uani 1 1 d D U . . .
H17E H 0.319823 0.420601 0.376928 0.173 Uiso 1 1 calc R U . . .
H17F H 0.410905 0.418776 0.372015 0.173 Uiso 1 1 calc R U . . .
C174 C -0.0830(11) 0.3574(12) 0.2241(11) 0.184(6) Uani 1 1 d D U . . .
H17K H -0.107298 0.395204 0.176929 0.221 Uiso 1 1 calc R U . . .
H17L H -0.057256 0.305587 0.217691 0.221 Uiso 1 1 calc R U . . .
C175 C 0.7184(11) -0.3442(12) 0.4652(8) 0.165(6) Uani 1 1 d D U . . .
H17M H 0.688777 -0.287067 0.444393 0.198 Uiso 1 1 calc R U . . .
H17N H 0.770447 -0.342134 0.439009 0.198 Uiso 1 1 calc R U . . .
C176 C 0.0582(11) 0.3925(13) 0.1943(12) 0.192(6) Uani 1 1 d D U . . .
H17O H 0.053661 0.425672 0.140169 0.231 Uiso 1 1 calc R U . . .
H17P H 0.079462 0.334073 0.201496 0.231 Uiso 1 1 calc R U . . .
C177 C 0.3843(9) 0.3135(9) 0.3687(9) 0.146(5) Uani 1 1 d D U . . .
H17G H 0.375663 0.261887 0.411860 0.175 Uiso 1 1 calc R U . . .
H17H H 0.346517 0.325091 0.331708 0.175 Uiso 1 1 calc R U . . .
C178 C 0.3878(13) -0.4302(17) 1.1007(14) 0.133(6) Uani 0.5 1 d D U P G 1
H17I H 0.367697 -0.475435 1.096288 0.159 Uiso 0.5 1 calc R U P G 1
H17J H 0.411630 -0.397515 1.051524 0.159 Uiso 0.5 1 calc R U P G 1
C179 C 0.6806(11) -0.3960(13) 0.4389(10) 0.193(7) Uani 1 1 d D U . . .
H17Q H 0.633979 -0.410512 0.472485 0.231 Uiso 1 1 calc R U . . .
H17R H 0.716987 -0.448548 0.445887 0.231 Uiso 1 1 calc R U . . .
C180 C -0.0216(11) 0.3976(12) 0.2359(11) 0.176(6) Uani 1 1 d D U . . .
H18I H -0.013496 0.373016 0.290066 0.211 Uiso 1 1 calc R U . . .
H18J H -0.043329 0.457176 0.222842 0.211 Uiso 1 1 calc R U . . .
C181 C -0.1453(11) 0.3371(11) 0.2852(11) 0.181(6) Uani 1 1 d D U . . .
H18K H -0.184531 0.387707 0.278403 0.218 Uiso 1 1 calc R U . . .
H18L H -0.122679 0.319758 0.333720 0.218 Uiso 1 1 calc R U . . .
C182 C 0.4463(10) -0.4652(11) 1.1604(11) 0.169(5) Uani 1 1 d D U . . .
H18A H 0.418353 -0.502662 1.203966 0.203 Uiso 0.5 1 calc R U P G 1
H18B H 0.446914 -0.416836 1.172655 0.203 Uiso 0.5 1 calc R U P G 1
H18C H 0.449040 -0.427847 1.106877 0.203 Uiso 0.5 1 calc R U P G 2
H18D H 0.420546 -0.509823 1.161992 0.203 Uiso 0.5 1 calc R U P G 2
C183 C 0.5537(9) -0.4455(11) 0.3688(11) 0.171(6) Uani 1 1 d D U . . .
H18M H 0.554092 -0.460301 0.423198 0.206 Uiso 1 1 calc R U . . .
H18N H 0.554839 -0.497608 0.362062 0.206 Uiso 1 1 calc R U . . .
C186 C 0.3804(14) -0.415(2) 1.1901(14) 0.169(7) Uani 0.5 1 d D U P G 2
H18E H 0.399029 -0.372321 1.199910 0.203 Uiso 0.5 1 calc R U P G 2
H18F H 0.355796 -0.451609 1.237020 0.203 Uiso 0.5 1 calc R U P G 2
C187 C 1.0323(11) 0.2787(11) 0.8302(10) 0.180(5) Uani 1 1 d D U . . .
H18G H 1.059527 0.313857 0.784456 0.216 Uiso 1 1 calc R U . . .
H18H H 1.072401 0.247657 0.866691 0.216 Uiso 1 1 calc R U . . .
C188 C 0.6561(12) -0.3574(13) 0.3572(10) 0.193(7) Uani 1 1 d D U . . .
H18O H 0.614683 -0.308768 0.351442 0.232 Uiso 1 1 calc R U . . .
H18P H 0.700983 -0.337047 0.323368 0.232 Uiso 1 1 calc R U . . .
C189 C 0.1129(12) 0.4265(11) 0.2253(10) 0.177(5) Uani 1 1 d D U . . .
H18Q H 0.155216 0.443062 0.186400 0.213 Uiso 1 1 calc R U . . .
H18R H 0.083268 0.478010 0.229883 0.213 Uiso 1 1 calc R U . . .
C191 C 0.5981(10) -0.5196(17) 1.2130(14) 0.121(6) Uani 0.5 1 d D U P H 2
H19A H 0.595081 -0.468041 1.221297 0.146 Uiso 0.5 1 calc R U P H 2
H19B H 0.594503 -0.565702 1.262507 0.146 Uiso 0.5 1 calc R U P H 2
C192 C 0.8051(12) 0.3016(15) 1.0770(13) 0.207(7) Uani 1 1 d D U . . .
H19C H 0.803517 0.292354 1.130426 0.249 Uiso 1 1 calc R U . . .
H19D H 0.800318 0.362482 1.049621 0.249 Uiso 1 1 calc R U . . .
C193 C 0.6281(11) -0.4148(13) 0.3330(12) 0.187(6) Uani 1 1 d D U . . .
H19K H 0.669328 -0.464120 0.341034 0.224 Uiso 1 1 calc R U . . .
H19L H 0.622430 -0.386703 0.278505 0.224 Uiso 1 1 calc R U . . .
C194 C 0.9076(13) 0.3239(15) 0.9786(12) 0.225(7) Uani 1 1 d D U . . .
H19E H 0.913295 0.379400 0.974696 0.269 Uiso 1 1 calc R U . . .
H19F H 0.863497 0.331429 0.949366 0.269 Uiso 1 1 calc R U . . .
C196 C 0.9819(14) 0.2854(14) 0.9452(10) 0.218(7) Uani 1 1 d D U . . .
H19G H 1.028410 0.287792 0.966232 0.261 Uiso 1 1 calc R U . . .
H19H H 0.980957 0.226859 0.954626 0.261 Uiso 1 1 calc R U . . .
C199 C 0.6058(10) -0.5431(19) 1.1371(16) 0.134(6) Uani 0.5 1 d D U P H 1
H19I H 0.610335 -0.511005 1.082494 0.161 Uiso 0.5 1 calc R U P H 1
H19J H 0.607003 -0.601811 1.145828 0.161 Uiso 0.5 1 calc R U P H 1
C203 C 0.8903(12) 0.2700(14) 1.0599(12) 0.206(6) Uani 1 1 d D U . . .
H20A H 0.924041 0.276155 1.092625 0.247 Uiso 1 1 calc R U . . .
H20B H 0.898208 0.210765 1.067352 0.247 Uiso 1 1 calc R U . . .
C30 C 0.9808(13) 0.3398(11) 0.8614(11) 0.203(6) Uani 1 1 d D U . . .
H30A H 1.003398 0.390264 0.848594 0.243 Uiso 1 1 calc R U . . .
H30B H 0.927824 0.355961 0.843819 0.243 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
N001 C022 1.445(15) . ?
N001 C045 1.346(16) . ?
N001 C055 1.458(16) . ?
O002 C024 1.203(14) . ?
O003 C045 1.251(14) . ?
N004 C024 1.391(16) . ?
N004 C052 1.509(15) . ?
N004 C057 1.386(16) . ?
O005 C011 1.208(14) . ?
N006 C020 1.452(17) . ?
N006 C067 1.389(17) . ?
N006 C112 1.473(17) . ?
N007 C099 1.52(2) . ?
N007 C139 1.32(2) . ?
N007 C159 1.543(18) . ?
N008 C069 1.493(17) . ?
N008 C071 1.297(18) . ?
N008 C124 1.427(16) . ?
O009 C103 1.197(16) . ?
N010 C023 1.487(17) . ?
N010 C063 1.381(18) . ?
N010 C151 1.487(17) . ?
C011 C013 1.541(6) . ?
C011 N019 1.406(18) . ?
O012 C071 1.216(16) . ?
C013 C014 1.419(17) . ?
C013 C018 1.363(17) . ?
C014 H014 0.9500 . ?
C014 C031 1.365(16) . ?
C015 C032 1.419(17) . ?
C015 C035 1.526(17) . ?
C015 C090 1.321(16) . ?
N016 C100 1.385(18) . ?
N016 C120 1.486(17) . ?
N016 C129 1.316(17) . ?
C017 H017 0.9500 . ?
C017 C020 1.282(16) . ?
C017 C035 1.293(16) . ?
C018 C079 1.455(17) . ?
C018 C142 1.343(16) . ?
N019 C033 1.381(16) . ?
N019 C110 1.524(16) . ?
C020 C034 1.529(9) . ?
O021 C067 1.295(16) . ?
C022 C035 1.415(17) . ?
C022 C038 1.424(17) . ?
C023 C056 1.332(18) . ?
C023 C132 1.380(18) . ?
C024 C025 1.482(8) . ?
C025 C030 1.412(18) . ?
C025 C060 1.356(17) . ?
O026 C063 1.337(16) . ?
N027 C092 1.455(19) . ?
N027 C103 1.361(19) . ?
N027 C115 1.498(17) . ?
O028 C139 1.233(19) . ?
C029 C049 1.439(19) . ?
C029 C087 1.39(2) . ?
C029 C092 1.44(2) . ?
C030 C073 1.375(17) . ?
C030 C082 1.394(18) . ?
C031 C037 1.474(18) . ?
C031 C123 1.405(17) . ?
C032 C045 1.474(18) . ?
C032 C096 1.365(16) . ?
C033 C046 1.365(17) . ?
C033 C079 1.416(17) . ?
C034 C038 1.354(16) . ?
C034 C059 1.391(17) . ?
C036 C042 1.456(19) . ?
C036 C066 1.517(12) . ?
C036 C078 1.299(17) . ?
C037 C096 1.372(16) . ?
C037 C127 1.457(17) . ?
C038 H038 0.9500 . ?
C039 C060 1.342(18) . ?
C039 C061 1.547(12) . ?
C039 C136 1.437(19) . ?
O040 C058 1.30(2) . ?
N041 C135 1.500(19) . ?
N041 C146 1.37(2) . ?
N041 C154 1.44(2) . ?
C042 C046 1.382(17) . ?
C042 C069 1.301(17) . ?
N043 C094 1.51(2) . ?
N043 C131 1.30(2) . ?
N043 C157 1.55(2) . ?
C044 H044 0.9500 . ?
C044 C069 1.416(17) . ?
C044 C079 1.442(17) . ?
C046 H046 0.9500 . ?
C047 C048 1.356(18) . ?
C047 C056 1.410(19) . ?
C047 C144 1.412(19) . ?
C048 C063 1.398(12) . ?
C048 C101 1.359(18) . ?
C049 H049 0.9500 . ?
C049 C100 1.364(19) . ?
C050 C054 1.416(18) . ?
C050 C104 1.522(17) . ?
C050 C101 1.409(18) . ?
N051 C058 1.26(2) . ?
N051 C106 1.44(2) . ?
N051 C152 1.55(2) . ?
C052 H05C 0.9900 . ?
C052 H05D 0.9900 . ?
C052 C183 1.535(10) . ?
C053 C076 1.52(2) . ?
C053 C097 1.33(2) . ?
C053 C148 1.44(2) . ?
C054 H054 0.9500 . ?
C054 C144 1.395(18) . ?
C055 H05A 0.9900 . ?
C055 H05B 0.9900 . ?
C055 C138 1.533(10) . ?
C056 C086 1.398(18) . ?
C057 C082 1.449(17) . ?
C057 C086 1.374(18) . ?
C058 C064 1.53(2) . ?
C059 C084 1.420(18) . ?
C059 C098 1.359(17) . ?
C060 H060 0.9500 . ?
C061 C113 1.37(2) . ?
C061 C141 1.299(18) . ?
O062 C146 1.22(2) . ?
C064 C114 1.532(7) . ?
C064 C134 1.39(2) . ?
C065 C083 1.44(2) . ?
C065 C089 1.46(2) . ?
C065 C094 1.26(2) . ?
C066 C071 1.474(19) . ?
C066 C075 1.425(18) . ?
C067 C084 1.386(19) . ?
O068 C129 1.340(17) . ?
C070 C147 1.3900 . ?
C070 C072 1.3900 . ?
C070 C129 1.419(12) . ?
C147 H147 0.9500 . ?
C147 C104 1.3900 . ?
C104 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C072 1.3900 . ?
C072 C077 1.448(17) . ?
C073 H073 0.9500 . ?
C073 C136 1.489(18) . ?
C074 C099 1.42(2) . ?
C074 C128 1.38(2) . ?
C074 C137 1.39(2) . ?
C075 H075 0.9500 . ?
C075 C076 1.406(19) . ?
C076 C119 1.403(18) . ?
C077 C093 1.426(18) . ?
C077 C100 1.45(2) . ?
C078 H078 0.9500 . ?
C078 C119 1.439(18) . ?
C080 H080 0.9500 . ?
C080 C102 1.48(2) . ?
C080 C141 1.356(18) . ?
C081 C088 1.550(6) . ?
C081 C109 1.332(18) . ?
C081 C114 1.444(19) . ?
C082 C132 1.395(17) . ?
C083 H083 0.9500 . ?
C083 C106 1.31(2) . ?
C084 C095 1.359(18) . ?
C085 C106 1.35(2) . ?
C085 C126 1.37(2) . ?
C085 C134 1.42(2) . ?
C086 H086 0.9500 . ?
C087 C108 1.39(2) . ?
C087 C167 1.35(2) . ?
C088 C095 1.331(17) . ?
C088 C118 1.468(18) . ?
C089 C105 1.45(2) . ?
C089 C143 1.38(2) . ?
C090 H090 0.9500 . ?
C090 C127 1.440(18) . ?
C091 C121 1.48(2) . ?
C091 C153 1.37(2) . ?
C091 C171 1.44(2) . ?
C092 C093 1.365(19) . ?
C093 H093 0.9500 . ?
C094 C126 1.37(2) . ?
C095 H095 0.9500 . ?
C096 H096 0.9500 . ?
C097 H097 0.9500 . ?
C097 C105 1.44(2) . ?
C098 H098 0.9500 . ?
C098 C118 1.445(18) . ?
C099 C140 1.33(2) . ?
C101 H101 0.9500 . ?
C102 C107 1.38(2) . ?
C102 C116 1.46(2) . ?
C103 C108 1.479(10) . ?
C105 C131 1.40(2) . ?
C107 C140 1.42(2) . ?
C107 C154 1.45(2) . ?
C108 C153 1.355(19) . ?
C109 H109 0.9500 . ?
C109 C156 1.43(2) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C163 1.549(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C125 1.527(10) . ?
C111 C138 1.525(10) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C173 1.526(10) . ?
C113 H113 0.9500 . ?
C113 C116 1.31(2) . ?
C114 H114 0.9500 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 C149 1.549(10) . ?
C116 C146 1.487(10) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
C120 C161 1.539(9) . ?
C121 C133 1.40(2) . ?
C121 C165 1.30(2) . ?
C123 H123 0.9500 . ?
C123 C142 1.461(17) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C124 C158 1.527(10) . ?
C125 H12C 0.9900 . ?
C125 H12D 0.9900 . ?
C125 C168 1.536(10) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C128 C154 1.37(2) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C130 C145 1.517(10) . ?
C130 C160 1.513(10) . ?
C131 O162 1.278(18) . ?
C132 H132 0.9500 . ?
C133 H133 0.9500 . ?
C133 C150 1.31(2) . ?
C134 C156 1.384(19) . ?
C135 H13E 0.9900 . ?
C135 H13F 0.9900 . ?
C135 C189 1.547(10) . ?
C136 H136 0.9500 . ?
C137 C150 1.35(2) . ?
C137 C169 1.41(2) . ?
C138 H13A 0.9900 . ?
C138 H13B 0.9900 . ?
C139 C150 1.560(9) . ?
C140 H140 0.9500 . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C143 C148 1.35(2) . ?
C144 H144 0.9500 . ?
C145 H14A 0.9900 . ?
C145 H14B 0.9900 . ?
C145 C164 1.568(10) . ?
C148 H148 0.9500 . ?
C149 H14C 0.9900 . ?
C149 H14D 0.9900 . ?
C149 C164 1.540(10) . ?
C151 H15I 0.9900 . ?
C151 H15J 0.9900 . ?
C151 C155 1.534(10) . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C152 C187 1.517(10) . ?
C153 H153 0.9500 . ?
C155 H15K 0.9900 . ?
C155 H15L 0.9900 . ?
C155 C175 1.570(10) . ?
C156 H156 0.9500 . ?
C157 H15C 0.9900 . ?
C157 H15D 0.9900 . ?
C157 C192 1.527(10) . ?
C158 H15G 0.9900 . ?
C158 H15H 0.9900 . ?
C158 H15E 0.9900 . ?
C158 H15F 0.9900 . ?
C158 C191 1.515(11) . ?
C158 C199 1.543(11) . ?
C159 H15M 0.9900 . ?
C159 H15N 0.9900 . ?
C159 C166 1.528(10) . ?
C160 H16G 0.9900 . ?
C160 H16H 0.9900 . ?
C160 C161 1.526(10) . ?
C161 H16I 0.9900 . ?
C161 H16J 0.9900 . ?
C163 H16A 0.9900 . ?
C163 H16B 0.9900 . ?
C163 H16C 0.9900 . ?
C163 H16D 0.9900 . ?
C163 C178 1.535(11) . ?
C163 C186 1.553(11) . ?
C164 H16K 0.9900 . ?
C164 H16L 0.9900 . ?
C165 H165 0.9500 . ?
C165 C169 1.40(2) . ?
C166 H16M 0.9900 . ?
C166 H16N 0.9900 . ?
C166 C181 1.545(10) . ?
C167 H167 0.9500 . ?
C167 C171 1.47(2) . ?
C168 H16E 0.9900 . ?
C168 H16F 0.9900 . ?
C168 C177 1.521(10) . ?
C169 H169 0.9500 . ?
C170 H17C 0.9900 . ?
C170 H17D 0.9900 . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C182 1.525(10) . ?
C170 C191 1.524(10) . ?
C170 C199 1.505(11) . ?
C171 H171 0.9500 . ?
C173 H17E 0.9900 . ?
C173 H17F 0.9900 . ?
C173 C177 1.522(10) . ?
C174 H17K 0.9900 . ?
C174 H17L 0.9900 . ?
C174 C180 1.517(10) . ?
C174 C181 1.493(10) . ?
C175 H17M 0.9900 . ?
C175 H17N 0.9900 . ?
C175 C179 1.525(10) . ?
C176 H17O 0.9900 . ?
C176 H17P 0.9900 . ?
C176 C180 1.532(10) . ?
C176 C189 1.552(10) . ?
C177 H17G 0.9900 . ?
C177 H17H 0.9900 . ?
C178 H17I 0.9900 . ?
C178 H17J 0.9900 . ?
C178 C182 1.523(11) . ?
C179 H17Q 0.9900 . ?
C179 H17R 0.9900 . ?
C179 C188 1.553(10) . ?
C180 H18I 0.9900 . ?
C180 H18J 0.9900 . ?
C181 H18K 0.9900 . ?
C181 H18L 0.9900 . ?
C182 H18A 0.9900 . ?
C182 H18B 0.9900 . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C182 C186 1.511(11) . ?
C183 H18M 0.9900 . ?
C183 H18N 0.9900 . ?
C183 C193 1.504(10) . ?
C186 H18E 0.9900 . ?
C186 H18F 0.9900 . ?
C187 H18G 0.9900 . ?
C187 H18H 0.9900 . ?
C187 C30 1.536(10) . ?
C188 H18O 0.9900 . ?
C188 H18P 0.9900 . ?
C188 C193 1.487(10) . ?
C189 H18Q 0.9900 . ?
C189 H18R 0.9900 . ?
C191 H19A 0.9900 . ?
C191 H19B 0.9900 . ?
C192 H19C 0.9900 . ?
C192 H19D 0.9900 . ?
C192 C203 1.534(10) . ?
C193 H19K 0.9900 . ?
C193 H19L 0.9900 . ?
C194 H19E 0.9900 . ?
C194 H19F 0.9900 . ?
C194 C196 1.540(10) . ?
C194 C203 1.519(10) . ?
C196 H19G 0.9900 . ?
C196 H19H 0.9900 . ?
C196 C30 1.533(10) . ?
C199 H19I 0.9900 . ?
C199 H19J 0.9900 . ?
C203 H20A 0.9900 . ?
C203 H20B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C022 N001 C055 118.5(12) . . ?
C045 N001 C022 120.0(13) . . ?
C045 N001 C055 121.3(11) . . ?
C024 N004 C052 119.0(11) . . ?
C057 N004 C024 122.4(12) . . ?
C057 N004 C052 118.6(12) . . ?
C020 N006 C112 115.6(12) . . ?
C067 N006 C020 121.8(15) . . ?
C067 N006 C112 122.1(13) . . ?
C099 N007 C159 114.3(15) . . ?
C139 N007 C099 124.3(15) . . ?
C139 N007 C159 120.0(15) . . ?
C071 N008 C069 120.0(15) . . ?
C071 N008 C124 120.4(15) . . ?
C124 N008 C069 116.8(13) . . ?
C063 N010 C023 114.6(14) . . ?
C063 N010 C151 124.4(14) . . ?
C151 N010 C023 120.3(13) . . ?
O005 C011 C013 126.3(14) . . ?
O005 C011 N019 124.1(12) . . ?
N019 C011 C013 109.6(13) . . ?
C014 C013 C011 116.5(13) . . ?
C018 C013 C011 123.5(14) . . ?
C018 C013 C014 120.1(12) . . ?
C013 C014 H014 119.1 . . ?
C031 C014 C013 121.8(13) . . ?
C031 C014 H014 119.1 . . ?
C032 C015 C035 117.3(13) . . ?
C090 C015 C032 120.3(13) . . ?
C090 C015 C035 122.0(13) . . ?
C100 N016 C120 117.8(15) . . ?
C129 N016 C100 119.6(16) . . ?
C129 N016 C120 120.9(14) . . ?
C020 C017 H017 117.1 . . ?
C020 C017 C035 125.7(15) . . ?
C035 C017 H017 117.1 . . ?
C013 C018 C079 116.8(13) . . ?
C142 C018 C013 120.0(14) . . ?
C142 C018 C079 122.4(14) . . ?
C011 N019 C110 115.0(12) . . ?
C033 N019 C011 125.5(13) . . ?
C033 N019 C110 118.8(12) . . ?
N006 C020 C034 111.5(13) . . ?
C017 C020 N006 128.5(14) . . ?
C017 C020 C034 119.7(13) . . ?
C035 C022 N001 120.6(13) . . ?
C035 C022 C038 117.7(12) . . ?
C038 C022 N001 121.6(14) . . ?
C056 C023 N010 116.2(15) . . ?
C056 C023 C132 124.2(15) . . ?
C132 C023 N010 119.4(14) . . ?
O002 C024 N004 123.3(11) . . ?
O002 C024 C025 121.8(14) . . ?
N004 C024 C025 114.6(13) . . ?
C030 C025 C024 119.8(14) . . ?
C060 C025 C024 120.2(14) . . ?
C060 C025 C030 119.2(12) . . ?
C092 N027 C115 119.4(14) . . ?
C103 N027 C092 121.9(14) . . ?
C103 N027 C115 118.6(13) . . ?
C049 C029 C092 111.8(16) . . ?
C087 C029 C049 127.0(16) . . ?
C087 C029 C092 119.7(16) . . ?
C073 C030 C025 117.7(14) . . ?
C073 C030 C082 121.4(14) . . ?
C082 C030 C025 120.8(13) . . ?
C014 C031 C037 123.5(14) . . ?
C014 C031 C123 116.5(14) . . ?
C123 C031 C037 119.1(14) . . ?
C015 C032 C045 120.8(13) . . ?
C096 C032 C015 119.1(13) . . ?
C096 C032 C045 119.7(13) . . ?
N019 C033 C079 116.8(13) . . ?
C046 C033 N019 123.7(13) . . ?
C046 C033 C079 119.5(14) . . ?
C038 C034 C020 112.4(12) . . ?
C038 C034 C059 127.3(14) . . ?
C059 C034 C020 119.4(13) . . ?
C017 C035 C015 125.7(14) . . ?
C017 C035 C022 117.7(13) . . ?
C022 C035 C015 115.4(13) . . ?
C042 C036 C066 114.2(13) . . ?
C078 C036 C042 128.9(14) . . ?
C078 C036 C066 114.6(14) . . ?
C096 C037 C031 124.1(14) . . ?
C096 C037 C127 120.5(13) . . ?
C127 C037 C031 114.6(13) . . ?
C022 C038 H038 118.8 . . ?
C034 C038 C022 122.4(14) . . ?
C034 C038 H038 118.8 . . ?
C060 C039 C061 124.5(15) . . ?
C060 C039 C136 118.1(14) . . ?
C136 C039 C061 113.3(14) . . ?
C146 N041 C135 115.0(17) . . ?
C146 N041 C154 122.0(17) . . ?
C154 N041 C135 119.9(17) . . ?
C046 C042 C036 121.9(14) . . ?
C069 C042 C036 119.1(15) . . ?
C069 C042 C046 119.0(15) . . ?
C094 N043 C157 117.9(16) . . ?
C131 N043 C094 119.2(17) . . ?
C131 N043 C157 119.8(17) . . ?
C069 C044 H044 120.4 . . ?
C069 C044 C079 119.2(13) . . ?
C079 C044 H044 120.4 . . ?
N001 C045 C032 119.3(13) . . ?
O003 C045 N001 119.2(13) . . ?
O003 C045 C032 121.5(13) . . ?
C033 C046 C042 121.8(14) . . ?
C033 C046 H046 119.1 . . ?
C042 C046 H046 119.1 . . ?
C048 C047 C056 119.1(16) . . ?
C048 C047 C144 115.2(16) . . ?
C056 C047 C144 123.8(15) . . ?
C047 C048 C063 116.6(16) . . ?
C047 C048 C101 123.4(16) . . ?
C101 C048 C063 120.0(16) . . ?
C029 C049 H049 118.1 . . ?
C100 C049 C029 123.8(16) . . ?
C100 C049 H049 118.1 . . ?
C054 C050 C104 121.5(15) . . ?
C101 C050 C054 113.4(15) . . ?
C101 C050 C104 123.5(13) . . ?
C058 N051 C106 122(2) . . ?
C058 N051 C152 115(2) . . ?
C106 N051 C152 121.3(17) . . ?
N004 C052 H05C 108.4 . . ?
N004 C052 H05D 108.4 . . ?
N004 C052 C183 115.4(12) . . ?
H05C C052 H05D 107.5 . . ?
C183 C052 H05C 108.4 . . ?
C183 C052 H05D 108.4 . . ?
C097 C053 C076 125.5(18) . . ?
C097 C053 C148 118.8(18) . . ?
C148 C053 C076 115.1(16) . . ?
C050 C054 H054 119.2 . . ?
C144 C054 C050 121.7(15) . . ?
C144 C054 H054 119.2 . . ?
N001 C055 H05A 109.3 . . ?
N001 C055 H05B 109.3 . . ?
N001 C055 C138 111.5(12) . . ?
H05A C055 H05B 108.0 . . ?
C138 C055 H05A 109.3 . . ?
C138 C055 H05B 109.3 . . ?
C023 C056 C047 119.5(15) . . ?
C023 C056 C086 114.5(16) . . ?
C086 C056 C047 123.9(15) . . ?
N004 C057 C082 116.3(13) . . ?
C086 C057 N004 125.3(13) . . ?
C086 C057 C082 118.3(13) . . ?
O040 C058 C064 120(2) . . ?
N051 C058 O040 126(2) . . ?
N051 C058 C064 114(2) . . ?
C034 C059 C084 120.4(15) . . ?
C098 C059 C034 119.9(14) . . ?
C098 C059 C084 118.8(14) . . ?
C025 C060 H060 117.3 . . ?
C039 C060 C025 125.4(14) . . ?
C039 C060 H060 117.3 . . ?
C113 C061 C039 124.4(16) . . ?
C141 C061 C039 116.5(16) . . ?
C141 C061 C113 119.0(16) . . ?
N010 C063 C048 121.2(16) . . ?
O026 C063 N010 111.4(15) . . ?
O026 C063 C048 127.4(17) . . ?
C058 C064 C114 118.2(16) . . ?
C134 C064 C058 121.1(16) . . ?
C134 C064 C114 120.7(16) . . ?
C083 C065 C089 122.6(17) . . ?
C094 C065 C083 115.6(18) . . ?
C094 C065 C089 121.1(18) . . ?
C071 C066 C036 118.8(14) . . ?
C075 C066 C036 118.8(13) . . ?
C075 C066 C071 122.4(14) . . ?
O021 C067 N006 113.1(17) . . ?
O021 C067 C084 126.1(15) . . ?
C084 C067 N006 120.7(15) . . ?
C042 C069 N008 122.7(14) . . ?
C042 C069 C044 120.4(15) . . ?
C044 C069 N008 116.7(13) . . ?
C147 C070 C072 120.0 . . ?
C147 C070 C129 123.2(11) . . ?
C072 C070 C129 116.7(10) . . ?
C070 C147 H147 120.0 . . ?
C104 C147 C070 120.0 . . ?
C104 C147 H147 120.0 . . ?
C147 C104 C050 118.9(10) . . ?
C147 C104 C117 120.0 . . ?
C117 C104 C050 114.9(9) . . ?
C104 C117 H117 120.0 . . ?
C122 C117 C104 120.0 . . ?
C122 C117 H117 120.0 . . ?
C117 C122 H122 120.0 . . ?
C072 C122 C117 120.0 . . ?
C072 C122 H122 120.0 . . ?
C070 C072 C077 116.6(10) . . ?
C122 C072 C070 120.0 . . ?
C122 C072 C077 118.7(10) . . ?
N008 C071 C066 117.2(17) . . ?
O012 C071 N008 125.9(17) . . ?
O012 C071 C066 116.8(16) . . ?
C030 C073 H073 119.8 . . ?
C030 C073 C136 120.4(14) . . ?
C136 C073 H073 119.8 . . ?
C128 C074 C099 111.2(19) . . ?
C128 C074 C137 126.2(18) . . ?
C137 C074 C099 121.9(19) . . ?
C066 C075 H075 120.3 . . ?
C076 C075 C066 119.4(14) . . ?
C076 C075 H075 120.3 . . ?
C075 C076 C053 124.0(16) . . ?
C119 C076 C053 113.1(16) . . ?
C119 C076 C075 121.6(15) . . ?
C072 C077 C100 118.6(14) . . ?
C093 C077 C072 125.1(15) . . ?
C093 C077 C100 116.2(16) . . ?
C036 C078 H078 115.8 . . ?
C036 C078 C119 128.5(14) . . ?
C119 C078 H078 115.8 . . ?
C033 C079 C018 118.3(14) . . ?
C033 C079 C044 115.3(13) . . ?
C044 C079 C018 124.4(13) . . ?
C102 C080 H080 119.5 . . ?
C141 C080 H080 119.5 . . ?
C141 C080 C102 120.9(15) . . ?
C109 C081 C088 122.0(15) . . ?
C109 C081 C114 119.9(13) . . ?
C114 C081 C088 116.8(14) . . ?
C030 C082 C057 116.2(13) . . ?
C030 C082 C132 127.5(13) . . ?
C132 C082 C057 114.4(13) . . ?
C065 C083 H083 120.0 . . ?
C106 C083 C065 120.0(18) . . ?
C106 C083 H083 120.0 . . ?
C067 C084 C059 118.3(14) . . ?
C095 C084 C059 120.9(16) . . ?
C095 C084 C067 120.8(15) . . ?
C106 C085 C126 112.8(19) . . ?
C106 C085 C134 118.9(18) . . ?
C126 C085 C134 127.0(19) . . ?
C056 C086 H086 117.8 . . ?
C057 C086 C056 124.3(14) . . ?
C057 C086 H086 117.8 . . ?
C029 C087 C108 120.2(16) . . ?
C167 C087 C029 119.9(17) . . ?
C167 C087 C108 119.2(18) . . ?
C095 C088 C081 123.4(15) . . ?
C095 C088 C118 118.0(12) . . ?
C118 C088 C081 113.4(14) . . ?
C105 C089 C065 114.5(17) . . ?
C143 C089 C065 127.3(18) . . ?
C143 C089 C105 115.7(18) . . ?
C015 C090 H090 118.6 . . ?
C015 C090 C127 122.9(14) . . ?
C127 C090 H090 118.6 . . ?
C153 C091 C121 125.6(17) . . ?
C153 C091 C171 111.5(17) . . ?
C171 C091 C121 119.2(16) . . ?
C029 C092 N027 113.2(16) . . ?
C093 C092 N027 121.3(15) . . ?
C093 C092 C029 125.5(16) . . ?
C077 C093 H093 120.4 . . ?
C092 C093 C077 119.2(16) . . ?
C092 C093 H093 120.4 . . ?
C065 C094 N043 119.0(19) . . ?
C065 C094 C126 120.9(18) . . ?
C126 C094 N043 119.6(17) . . ?
C084 C095 H095 118.4 . . ?
C088 C095 C084 123.2(14) . . ?
C088 C095 H095 118.4 . . ?
C032 C096 C037 120.8(13) . . ?
C032 C096 H096 119.6 . . ?
C037 C096 H096 119.6 . . ?
C053 C097 H097 118.7 . . ?
C053 C097 C105 122.5(17) . . ?
C105 C097 H097 118.7 . . ?
C059 C098 H098 120.1 . . ?
C059 C098 C118 119.7(13) . . ?
C118 C098 H098 120.1 . . ?
C074 C099 N007 113.7(17) . . ?
C140 C099 N007 120.8(16) . . ?
C140 C099 C074 124.4(19) . . ?
N016 C100 C077 118.0(17) . . ?
C049 C100 N016 121.8(17) . . ?
C049 C100 C077 119.5(16) . . ?
C048 C101 C050 123.2(15) . . ?
C048 C101 H101 118.4 . . ?
C050 C101 H101 118.4 . . ?
C107 C102 C080 126.4(17) . . ?
C107 C102 C116 120.5(16) . . ?
C116 C102 C080 112.7(16) . . ?
O009 C103 N027 121.4(14) . . ?
O009 C103 C108 121.6(17) . . ?
N027 C103 C108 117.0(16) . . ?
C097 C105 C089 117.7(17) . . ?
C131 C105 C089 118.5(18) . . ?
C131 C105 C097 123.7(18) . . ?
C083 C106 N051 118(2) . . ?
C083 C106 C085 122(2) . . ?
C085 C106 N051 120(2) . . ?
C102 C107 C140 127.5(17) . . ?
C102 C107 C154 119.0(19) . . ?
C140 C107 C154 113.2(19) . . ?
C087 C108 C103 118.6(17) . . ?
C153 C108 C087 120.8(14) . . ?
C153 C108 C103 120.5(16) . . ?
C081 C109 H109 118.7 . . ?
C081 C109 C156 122.7(15) . . ?
C156 C109 H109 118.7 . . ?
N019 C110 H11A 110.0 . . ?
N019 C110 H11B 110.0 . . ?
N019 C110 C163 108.4(12) . . ?
H11A C110 H11B 108.4 . . ?
C163 C110 H11A 110.0 . . ?
C163 C110 H11B 110.0 . . ?
H11C C111 H11D 107.3 . . ?
C125 C111 H11C 108.1 . . ?
C125 C111 H11D 108.1 . . ?
C138 C111 H11C 108.1 . . ?
C138 C111 H11D 108.1 . . ?
C138 C111 C125 116.7(13) . . ?
N006 C112 H11E 109.4 . . ?
N006 C112 H11F 109.4 . . ?
N006 C112 C173 111.2(13) . . ?
H11E C112 H11F 108.0 . . ?
C173 C112 H11E 109.4 . . ?
C173 C112 H11F 109.4 . . ?
C061 C113 H113 117.4 . . ?
C116 C113 C061 125.1(17) . . ?
C116 C113 H113 117.4 . . ?
C064 C114 H114 122.2 . . ?
C081 C114 C064 115.6(14) . . ?
C081 C114 H114 122.2 . . ?
N027 C115 H11G 109.8 . . ?
N027 C115 H11H 109.8 . . ?
N027 C115 C149 109.3(12) . . ?
H11G C115 H11H 108.3 . . ?
C149 C115 H11G 109.8 . . ?
C149 C115 H11H 109.8 . . ?
C102 C116 C146 115.8(19) . . ?
C113 C116 C102 118.2(16) . . ?
C113 C116 C146 126(2) . . ?
C088 C118 H118 120.8 . . ?
C098 C118 C088 118.4(13) . . ?
C098 C118 H118 120.8 . . ?
C076 C119 C078 114.8(14) . . ?
C076 C119 H119 122.6 . . ?
C078 C119 H119 122.6 . . ?
N016 C120 H12E 108.7 . . ?
N016 C120 H12F 108.7 . . ?
N016 C120 C161 114.1(11) . . ?
H12E C120 H12F 107.6 . . ?
C161 C120 H12E 108.7 . . ?
C161 C120 H12F 108.7 . . ?
C133 C121 C091 124.5(18) . . ?
C165 C121 C091 121.0(18) . . ?
C165 C121 C133 112(2) . . ?
C031 C123 H123 120.2 . . ?
C031 C123 C142 119.5(13) . . ?
C142 C123 H123 120.2 . . ?
N008 C124 H12A 108.1 . . ?
N008 C124 H12B 108.1 . . ?
N008 C124 C158 116.7(12) . . ?
H12A C124 H12B 107.3 . . ?
C158 C124 H12A 108.1 . . ?
C158 C124 H12B 108.1 . . ?
C111 C125 H12C 108.8 . . ?
C111 C125 H12D 108.8 . . ?
C111 C125 C168 113.9(12) . . ?
H12C C125 H12D 107.7 . . ?
C168 C125 H12C 108.8 . . ?
C168 C125 H12D 108.8 . . ?
C085 C126 H126 118.6 . . ?
C094 C126 C085 122.9(17) . . ?
C094 C126 H126 118.6 . . ?
C037 C127 H127 123.0 . . ?
C090 C127 C037 113.9(13) . . ?
C090 C127 H127 123.0 . . ?
C074 C128 H128 117.5 . . ?
C154 C128 C074 125.0(18) . . ?
C154 C128 H128 117.5 . . ?
N016 C129 O068 118.3(14) . . ?
N016 C129 C070 122.6(15) . . ?
O068 C129 C070 118.9(15) . . ?
H13C C130 H13D 107.6 . . ?
C145 C130 H13C 108.7 . . ?
C145 C130 H13D 108.7 . . ?
C160 C130 H13C 108.7 . . ?
C160 C130 H13D 108.7 . . ?
C160 C130 C145 114.3(12) . . ?
N043 C131 C105 119.1(19) . . ?
O162 C131 N043 118.1(19) . . ?
O162 C131 C105 123(2) . . ?
C023 C132 C082 121.6(14) . . ?
C023 C132 H132 119.2 . . ?
C082 C132 H132 119.2 . . ?
C121 C133 H133 116.9 . . ?
C150 C133 C121 126.2(19) . . ?
C150 C133 H133 116.9 . . ?
C064 C134 C085 114.7(17) . . ?
C156 C134 C064 118.9(17) . . ?
C156 C134 C085 123.4(18) . . ?
N041 C135 H13E 109.7 . . ?
N041 C135 H13F 109.7 . . ?
N041 C135 C189 110.0(13) . . ?
H13E C135 H13F 108.2 . . ?
C189 C135 H13E 109.7 . . ?
C189 C135 H13F 109.7 . . ?
C039 C136 C073 116.4(13) . . ?
C039 C136 H136 121.8 . . ?
C073 C136 H136 121.8 . . ?
C074 C137 C169 123.3(19) . . ?
C150 C137 C074 118.9(17) . . ?
C150 C137 C169 113.9(18) . . ?
C055 C138 H13A 107.2 . . ?
C055 C138 H13B 107.2 . . ?
C111 C138 C055 120.6(12) . . ?
C111 C138 H13A 107.2 . . ?
C111 C138 H13B 107.2 . . ?
H13A C138 H13B 106.8 . . ?
N007 C139 C150 112.9(18) . . ?
O028 C139 N007 122.9(15) . . ?
O028 C139 C150 123.9(19) . . ?
C099 C140 C107 121.2(17) . . ?
C099 C140 H140 119.4 . . ?
C107 C140 H140 119.4 . . ?
C061 C141 C080 121.2(16) . . ?
C061 C141 H141 119.4 . . ?
C080 C141 H141 119.4 . . ?
C018 C142 C123 119.7(13) . . ?
C018 C142 H142 120.1 . . ?
C123 C142 H142 120.1 . . ?
C089 C143 H143 117.2 . . ?
C148 C143 C089 125.7(18) . . ?
C148 C143 H143 117.2 . . ?
C047 C144 H144 119.2 . . ?
C054 C144 C047 121.6(15) . . ?
C054 C144 H144 119.2 . . ?
C130 C145 H14A 109.3 . . ?
C130 C145 H14B 109.3 . . ?
C130 C145 C164 111.7(12) . . ?
H14A C145 H14B 107.9 . . ?
C164 C145 H14A 109.3 . . ?
C164 C145 H14B 109.3 . . ?
N041 C146 C116 118(2) . . ?
O062 C146 N041 123.3(17) . . ?
O062 C146 C116 119(2) . . ?
C053 C148 H148 121.2 . . ?
C143 C148 C053 117.6(18) . . ?
C143 C148 H148 121.2 . . ?
C115 C149 H14C 108.1 . . ?
C115 C149 H14D 108.1 . . ?
H14C C149 H14D 107.3 . . ?
C164 C149 C115 116.8(13) . . ?
C164 C149 H14C 108.1 . . ?
C164 C149 H14D 108.1 . . ?
C133 C150 C137 122.2(16) . . ?
C133 C150 C139 115.8(18) . . ?
C137 C150 C139 121.8(18) . . ?
N010 C151 H15I 109.4 . . ?
N010 C151 H15J 109.4 . . ?
N010 C151 C155 111.2(11) . . ?
H15I C151 H15J 108.0 . . ?
C155 C151 H15I 109.4 . . ?
C155 C151 H15J 109.4 . . ?
N051 C152 H15A 110.4 . . ?
N051 C152 H15B 110.4 . . ?
H15A C152 H15B 108.6 . . ?
C187 C152 N051 106.8(14) . . ?
C187 C152 H15A 110.4 . . ?
C187 C152 H15B 110.4 . . ?
C091 C153 H153 116.9 . . ?
C108 C153 C091 126.1(16) . . ?
C108 C153 H153 116.9 . . ?
N041 C154 C107 116(2) . . ?
C128 C154 N041 124.2(19) . . ?
C128 C154 C107 120(2) . . ?
C151 C155 H15K 109.1 . . ?
C151 C155 H15L 109.1 . . ?
C151 C155 C175 112.5(13) . . ?
H15K C155 H15L 107.8 . . ?
C175 C155 H15K 109.1 . . ?
C175 C155 H15L 109.1 . . ?
C109 C156 H156 119.6 . . ?
C134 C156 C109 120.7(16) . . ?
C134 C156 H156 119.6 . . ?
N043 C157 H15C 110.0 . . ?
N043 C157 H15D 110.0 . . ?
H15C C157 H15D 108.4 . . ?
C192 C157 N043 108.5(16) . . ?
C192 C157 H15C 110.0 . . ?
C192 C157 H15D 110.0 . . ?
C124 C158 H15G 105.9 . . ?
C124 C158 H15H 105.9 . . ?
C124 C158 H15E 111.6 . . ?
C124 C158 H15F 111.6 . . ?
C124 C158 C199 101.0(16) . . ?
H15G C158 H15H 106.2 . . ?
H15E C158 H15F 109.4 . . ?
C191 C158 C124 125.9(17) . . ?
C191 C158 H15G 105.9 . . ?
C191 C158 H15H 105.9 . . ?
C199 C158 H15E 111.6 . . ?
C199 C158 H15F 111.6 . . ?
N007 C159 H15M 111.0 . . ?
N007 C159 H15N 111.0 . . ?
H15M C159 H15N 109.0 . . ?
C166 C159 N007 103.8(11) . . ?
C166 C159 H15M 111.0 . . ?
C166 C159 H15N 111.0 . . ?
C130 C160 H16G 108.2 . . ?
C130 C160 H16H 108.2 . . ?
C130 C160 C161 116.4(13) . . ?
H16G C160 H16H 107.3 . . ?
C161 C160 H16G 108.2 . . ?
C161 C160 H16H 108.2 . . ?
C120 C161 H16I 107.7 . . ?
C120 C161 H16J 107.7 . . ?
C160 C161 C120 118.5(12) . . ?
C160 C161 H16I 107.7 . . ?
C160 C161 H16J 107.7 . . ?
H16I C161 H16J 107.1 . . ?
C110 C163 H16A 108.7 . . ?
C110 C163 H16B 108.7 . . ?
C110 C163 H16C 111.9 . . ?
C110 C163 H16D 111.9 . . ?
C110 C163 C186 99.6(17) . . ?
H16A C163 H16B 107.6 . . ?
H16C C163 H16D 109.6 . . ?
C178 C163 C110 114.2(17) . . ?
C178 C163 H16A 108.7 . . ?
C178 C163 H16B 108.7 . . ?
C186 C163 H16C 111.9 . . ?
C186 C163 H16D 111.9 . . ?
C145 C164 H16K 107.1 . . ?
C145 C164 H16L 107.1 . . ?
C149 C164 C145 120.9(13) . . ?
C149 C164 H16K 107.1 . . ?
C149 C164 H16L 107.1 . . ?
H16K C164 H16L 106.8 . . ?
C121 C165 H165 118.1 . . ?
C121 C165 C169 123.8(19) . . ?
C169 C165 H165 118.1 . . ?
C159 C166 H16M 105.9 . . ?
C159 C166 H16N 105.9 . . ?
C159 C166 C181 125.6(15) . . ?
H16M C166 H16N 106.2 . . ?
C181 C166 H16M 105.9 . . ?
C181 C166 H16N 105.9 . . ?
C087 C167 H167 121.1 . . ?
C087 C167 C171 117.7(18) . . ?
C171 C167 H167 121.1 . . ?
C125 C168 H16E 109.4 . . ?
C125 C168 H16F 109.4 . . ?
H16E C168 H16F 108.0 . . ?
C177 C168 C125 111.1(12) . . ?
C177 C168 H16E 109.4 . . ?
C177 C168 H16F 109.4 . . ?
C137 C169 H169 119.7 . . ?
C165 C169 C137 120.7(17) . . ?
C165 C169 H169 119.7 . . ?
H17C C170 H17D 104.9 . . ?
H17A C170 H17B 103.9 . . ?
C182 C170 H17C 102.6 . . ?
C182 C170 H17D 102.6 . . ?
C182 C170 H17A 98.9 . . ?
C182 C170 H17B 98.9 . . ?
C191 C170 H17C 102.6 . . ?
C191 C170 H17D 102.6 . . ?
C191 C170 C182 138.2(17) . . ?
C199 C170 H17A 98.9 . . ?
C199 C170 H17B 98.9 . . ?
C199 C170 C182 150.9(18) . . ?
C091 C171 C167 123.0(16) . . ?
C091 C171 H171 118.5 . . ?
C167 C171 H171 118.5 . . ?
C112 C173 H17E 108.6 . . ?
C112 C173 H17F 108.6 . . ?
H17E C173 H17F 107.6 . . ?
C177 C173 C112 114.5(13) . . ?
C177 C173 H17E 108.6 . . ?
C177 C173 H17F 108.6 . . ?
H17K C174 H17L 107.5 . . ?
C180 C174 H17K 108.4 . . ?
C180 C174 H17L 108.4 . . ?
C181 C174 H17K 108.4 . . ?
C181 C174 H17L 108.4 . . ?
C181 C174 C180 115.4(18) . . ?
C155 C175 H17M 105.7 . . ?
C155 C175 H17N 105.7 . . ?
H17M C175 H17N 106.2 . . ?
C179 C175 C155 126.3(15) . . ?
C179 C175 H17M 105.7 . . ?
C179 C175 H17N 105.7 . . ?
H17O C176 H17P 108.3 . . ?
C180 C176 H17O 109.9 . . ?
C180 C176 H17P 109.9 . . ?
C180 C176 C189 108.9(17) . . ?
C189 C176 H17O 109.9 . . ?
C189 C176 H17P 109.9 . . ?
C168 C177 C173 113.2(14) . . ?
C168 C177 H17G 108.9 . . ?
C168 C177 H17H 108.9 . . ?
C173 C177 H17G 108.9 . . ?
C173 C177 H17H 108.9 . . ?
H17G C177 H17H 107.8 . . ?
C163 C178 H17I 110.7 . . ?
C163 C178 H17J 110.7 . . ?
H17I C178 H17J 108.8 . . ?
C182 C178 C163 105.0(16) . . ?
C182 C178 H17I 110.7 . . ?
C182 C178 H17J 110.7 . . ?
C175 C179 H17Q 107.8 . . ?
C175 C179 H17R 107.8 . . ?
C175 C179 C188 118.1(16) . . ?
H17Q C179 H17R 107.1 . . ?
C188 C179 H17Q 107.8 . . ?
C188 C179 H17R 107.8 . . ?
C174 C180 C176 119.7(17) . . ?
C174 C180 H18I 107.4 . . ?
C174 C180 H18J 107.4 . . ?
C176 C180 H18I 107.4 . . ?
C176 C180 H18J 107.4 . . ?
H18I C180 H18J 106.9 . . ?
C166 C181 H18K 108.9 . . ?
C166 C181 H18L 108.9 . . ?
C174 C181 C166 113.3(18) . . ?
C174 C181 H18K 108.9 . . ?
C174 C181 H18L 108.9 . . ?
H18K C181 H18L 107.7 . . ?
C170 C182 H18A 102.7 . . ?
C170 C182 H18B 102.7 . . ?
C170 C182 H18C 100.5 . . ?
C170 C182 H18D 100.5 . . ?
C178 C182 C170 137.6(19) . . ?
C178 C182 H18A 102.7 . . ?
C178 C182 H18B 102.7 . . ?
H18A C182 H18B 105.0 . . ?
H18C C182 H18D 104.3 . . ?
C186 C182 C170 145.5(18) . . ?
C186 C182 H18C 100.5 . . ?
C186 C182 H18D 100.5 . . ?
C052 C183 H18M 107.3 . . ?
C052 C183 H18N 107.3 . . ?
H18M C183 H18N 106.9 . . ?
C193 C183 C052 120.0(17) . . ?
C193 C183 H18M 107.3 . . ?
C193 C183 H18N 107.3 . . ?
C163 C186 H18E 110.8 . . ?
C163 C186 H18F 110.8 . . ?
C182 C186 C163 104.7(16) . . ?
C182 C186 H18E 110.8 . . ?
C182 C186 H18F 110.8 . . ?
H18E C186 H18F 108.9 . . ?
C152 C187 H18G 105.0 . . ?
C152 C187 H18H 105.0 . . ?
C152 C187 C30 129.2(17) . . ?
H18G C187 H18H 105.8 . . ?
C30 C187 H18G 105.0 . . ?
C30 C187 H18H 105.0 . . ?
C179 C188 H18O 108.5 . . ?
C179 C188 H18P 108.5 . . ?
H18O C188 H18P 107.5 . . ?
C193 C188 C179 115.0(18) . . ?
C193 C188 H18O 108.5 . . ?
C193 C188 H18P 108.5 . . ?
C135 C189 C176 121.8(16) . . ?
C135 C189 H18Q 106.9 . . ?
C135 C189 H18R 106.9 . . ?
C176 C189 H18Q 106.9 . . ?
C176 C189 H18R 106.9 . . ?
H18Q C189 H18R 106.7 . . ?
C158 C191 C170 112.1(16) . . ?
C158 C191 H19A 109.2 . . ?
C158 C191 H19B 109.2 . . ?
C170 C191 H19A 109.2 . . ?
C170 C191 H19B 109.2 . . ?
H19A C191 H19B 107.9 . . ?
C157 C192 H19C 102.9 . . ?
C157 C192 H19D 102.9 . . ?
C157 C192 C203 137(2) . . ?
H19C C192 H19D 105.0 . . ?
C203 C192 H19C 102.9 . . ?
C203 C192 H19D 102.9 . . ?
C183 C193 H19K 107.6 . . ?
C183 C193 H19L 107.6 . . ?
C188 C193 C183 119.1(19) . . ?
C188 C193 H19K 107.6 . . ?
C188 C193 H19L 107.6 . . ?
H19K C193 H19L 107.0 . . ?
H19E C194 H19F 107.9 . . ?
C196 C194 H19E 109.2 . . ?
C196 C194 H19F 109.2 . . ?
C203 C194 H19E 109.2 . . ?
C203 C194 H19F 109.2 . . ?
C203 C194 C196 111.9(18) . . ?
C194 C196 H19G 111.1 . . ?
C194 C196 H19H 111.1 . . ?
H19G C196 H19H 109.0 . . ?
C30 C196 C194 103.4(18) . . ?
C30 C196 H19G 111.1 . . ?
C30 C196 H19H 111.1 . . ?
C158 C199 H19I 109.3 . . ?
C158 C199 H19J 109.3 . . ?
C170 C199 C158 111.6(16) . . ?
C170 C199 H19I 109.3 . . ?
C170 C199 H19J 109.3 . . ?
H19I C199 H19J 108.0 . . ?
C192 C203 H20A 110.8 . . ?
C192 C203 H20B 110.8 . . ?
C194 C203 C192 104.9(18) . . ?
C194 C203 H20A 110.8 . . ?
C194 C203 H20B 110.8 . . ?
H20A C203 H20B 108.8 . . ?
C187 C30 H30A 111.9 . . ?
C187 C30 H30B 111.9 . . ?
C196 C30 C187 99.6(10) . . ?
C196 C30 H30A 111.9 . . ?
C196 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C022 C035 C015 27.4(17) . . . . ?
N001 C022 C035 C017 -164.5(12) . . . . ?
N001 C022 C038 C034 174.0(12) . . . . ?
N001 C055 C138 C111 72.6(17) . . . . ?
O002 C024 C025 C030 -162.5(13) . . . . ?
O002 C024 C025 C060 29(2) . . . . ?
N004 C024 C025 C030 11.5(19) . . . . ?
N004 C024 C025 C060 -157.5(13) . . . . ?
N004 C052 C183 C193 -59(2) . . . . ?
N004 C057 C082 C030 33.1(18) . . . . ?
N004 C057 C082 C132 -161.0(12) . . . . ?
N004 C057 C086 C056 164.7(13) . . . . ?
O005 C011 C013 C014 21(2) . . . . ?
O005 C011 C013 C018 -159.3(14) . . . . ?
O005 C011 N019 C033 -176.3(13) . . . . ?
O005 C011 N019 C110 13.5(19) . . . . ?
N006 C020 C034 C038 -166.0(11) . . . . ?
N006 C020 C034 C059 23.7(17) . . . . ?
N006 C067 C084 C059 20(2) . . . . ?
N006 C067 C084 C095 -158.4(13) . . . . ?
N006 C112 C173 C177 77.0(17) . . . . ?
N007 C099 C140 C107 179.6(14) . . . . ?
N007 C139 C150 C133 -156.1(16) . . . . ?
N007 C139 C150 C137 18(2) . . . . ?
N007 C159 C166 C181 45(2) . . . . ?
N008 C124 C158 C191 30(2) . . . . ?
N008 C124 C158 C199 98.9(16) . . . . ?
O009 C103 C108 C087 -162.1(16) . . . . ?
O009 C103 C108 C153 20(3) . . . . ?
N010 C023 C056 C047 32.7(19) . . . . ?
N010 C023 C056 C086 -162.9(12) . . . . ?
N010 C023 C132 C082 167.5(12) . . . . ?
N010 C151 C155 C175 77.7(17) . . . . ?
C011 C013 C014 C031 176.7(11) . . . . ?
C011 C013 C018 C079 -18.7(19) . . . . ?
C011 C013 C018 C142 171.1(12) . . . . ?
C011 N019 C033 C046 149.3(14) . . . . ?
C011 N019 C033 C079 -28.1(19) . . . . ?
C011 N019 C110 C163 82.8(14) . . . . ?
C013 C011 N019 C033 3.3(18) . . . . ?
C013 C011 N019 C110 -166.9(10) . . . . ?
C013 C014 C031 C037 -153.9(12) . . . . ?
C013 C014 C031 C123 15.0(18) . . . . ?
C013 C018 C079 C033 -7.8(19) . . . . ?
C013 C018 C079 C044 -170.5(13) . . . . ?
C013 C018 C142 C123 9(2) . . . . ?
C014 C013 C018 C079 161.2(12) . . . . ?
C014 C013 C018 C142 -9(2) . . . . ?
C014 C031 C037 C096 179.8(12) . . . . ?
C014 C031 C037 C127 9.9(17) . . . . ?
C014 C031 C123 C142 -15.1(18) . . . . ?
C015 C032 C045 N001 14.9(19) . . . . ?
C015 C032 C045 O003 -164.2(12) . . . . ?
C015 C032 C096 C037 0.7(19) . . . . ?
C015 C090 C127 C037 4(2) . . . . ?
N016 C120 C161 C160 71.2(18) . . . . ?
C017 C020 C034 C038 19.2(18) . . . . ?
C017 C020 C034 C059 -151.1(14) . . . . ?
C018 C013 C014 C031 -3.2(19) . . . . ?
N019 C011 C013 C014 -158.7(11) . . . . ?
N019 C011 C013 C018 21.2(18) . . . . ?
N019 C033 C046 C042 173.8(13) . . . . ?
N019 C033 C079 C018 30.2(18) . . . . ?
N019 C033 C079 C044 -165.5(12) . . . . ?
N019 C110 C163 C178 21.5(19) . . . . ?
N019 C110 C163 C186 98.5(16) . . . . ?
C020 N006 C067 O021 -176.0(11) . . . . ?
C020 N006 C067 C084 4(2) . . . . ?
C020 N006 C112 C173 -78.0(15) . . . . ?
C020 C017 C035 C015 157.9(14) . . . . ?
C020 C017 C035 C022 -9(2) . . . . ?
C020 C034 C038 C022 -8.3(18) . . . . ?
C020 C034 C059 C084 -3(2) . . . . ?
C020 C034 C059 C098 166.3(13) . . . . ?
O021 C067 C084 C059 -160.3(14) . . . . ?
O021 C067 C084 C095 22(2) . . . . ?
C022 N001 C045 O003 -177.9(12) . . . . ?
C022 N001 C045 C032 3.0(19) . . . . ?
C022 N001 C055 C138 -72.2(14) . . . . ?
C023 N010 C063 O026 -179.6(10) . . . . ?
C023 N010 C063 C048 -2.0(19) . . . . ?
C023 N010 C151 C155 -77.8(15) . . . . ?
C023 C056 C086 C057 -2(2) . . . . ?
C024 N004 C052 C183 133.8(14) . . . . ?
C024 N004 C057 C082 -34.4(18) . . . . ?
C024 N004 C057 C086 148.5(14) . . . . ?
C024 C025 C030 C073 172.7(13) . . . . ?
C024 C025 C030 C082 -11(2) . . . . ?
C024 C025 C060 C039 175.4(14) . . . . ?
C025 C030 C073 C136 18(2) . . . . ?
C025 C030 C082 C057 -11(2) . . . . ?
C025 C030 C082 C132 -174.8(14) . . . . ?
N027 C092 C093 C077 167.5(13) . . . . ?
N027 C103 C108 C087 16(2) . . . . ?
N027 C103 C108 C153 -161.8(15) . . . . ?
N027 C115 C149 C164 68.5(17) . . . . ?
O028 C139 C150 C133 30(3) . . . . ?
O028 C139 C150 C137 -155.8(18) . . . . ?
C029 C049 C100 N016 172.5(13) . . . . ?
C029 C049 C100 C077 -17(2) . . . . ?
C029 C087 C108 C103 -16(2) . . . . ?
C029 C087 C108 C153 161.6(16) . . . . ?
C029 C087 C167 C171 -159.2(16) . . . . ?
C029 C092 C093 C077 -9(2) . . . . ?
C030 C025 C060 C039 6(2) . . . . ?
C030 C073 C136 C039 -6(2) . . . . ?
C030 C082 C132 C023 156.4(15) . . . . ?
C031 C037 C096 C032 -156.3(12) . . . . ?
C031 C037 C127 C090 155.2(11) . . . . ?
C031 C123 C142 C018 3.7(19) . . . . ?
C032 C015 C035 C017 -176.3(13) . . . . ?
C032 C015 C035 C022 -9.3(17) . . . . ?
C032 C015 C090 C127 9(2) . . . . ?
C033 N019 C110 C163 -88.1(14) . . . . ?
C034 C059 C084 C067 -20(2) . . . . ?
C034 C059 C084 C095 158.1(13) . . . . ?
C034 C059 C098 C118 -157.5(13) . . . . ?
C035 C015 C032 C045 -11.3(17) . . . . ?
C035 C015 C032 C096 161.2(11) . . . . ?
C035 C015 C090 C127 -163.6(12) . . . . ?
C035 C017 C020 N006 175.2(13) . . . . ?
C035 C017 C020 C034 -11(2) . . . . ?
C035 C022 C038 C034 -9.9(19) . . . . ?
C036 C042 C046 C033 165.3(13) . . . . ?
C036 C042 C069 N008 22(2) . . . . ?
C036 C042 C069 C044 -154.2(13) . . . . ?
C036 C066 C071 N008 25.6(19) . . . . ?
C036 C066 C071 O012 -155.7(13) . . . . ?
C036 C066 C075 C076 -3.4(19) . . . . ?
C036 C078 C119 C076 -5(2) . . . . ?
C037 C031 C123 C142 154.3(11) . . . . ?
C038 C022 C035 C015 -148.7(12) . . . . ?
C038 C022 C035 C017 19.4(19) . . . . ?
C038 C034 C059 C084 -171.4(13) . . . . ?
C038 C034 C059 C098 -2(2) . . . . ?
C039 C061 C113 C116 -161.6(17) . . . . ?
C039 C061 C141 C080 162.8(15) . . . . ?
O040 C058 C064 C114 26(2) . . . . ?
O040 C058 C064 C134 -156.6(15) . . . . ?
N041 C135 C189 C176 31(3) . . . . ?
C042 C036 C066 C071 -23.1(18) . . . . ?
C042 C036 C066 C075 154.9(12) . . . . ?
C042 C036 C078 C119 -147.5(15) . . . . ?
N043 C094 C126 C085 172.1(13) . . . . ?
N043 C157 C192 C203 13(4) . . . . ?
C045 N001 C022 C035 -25.1(19) . . . . ?
C045 N001 C022 C038 150.9(13) . . . . ?
C045 N001 C055 C138 103.5(15) . . . . ?
C045 C032 C096 C037 173.3(11) . . . . ?
C046 C033 C079 C018 -147.3(14) . . . . ?
C046 C033 C079 C044 17.0(19) . . . . ?
C046 C042 C069 N008 -160.9(12) . . . . ?
C046 C042 C069 C044 23(2) . . . . ?
C047 C048 C063 N010 28(2) . . . . ?
C047 C048 C063 O026 -155.1(14) . . . . ?
C047 C048 C101 C050 -4(2) . . . . ?
C047 C056 C086 C057 161.9(14) . . . . ?
C048 C047 C056 C023 -7(2) . . . . ?
C048 C047 C056 C086 -169.5(13) . . . . ?
C048 C047 C144 C054 10(2) . . . . ?
C049 C029 C087 C108 -172.4(14) . . . . ?
C049 C029 C087 C167 -1(3) . . . . ?
C049 C029 C092 N027 -163.2(13) . . . . ?
C049 C029 C092 C093 13(2) . . . . ?
C050 C054 C144 C047 -3(2) . . . . ?
C050 C104 C117 C122 152.1(10) . . . . ?
N051 C058 C064 C114 -150.1(14) . . . . ?
N051 C058 C064 C134 27(2) . . . . ?
N051 C152 C187 C30 23(2) . . . . ?
C052 N004 C024 O002 4(2) . . . . ?
C052 N004 C024 C025 -169.4(11) . . . . ?
C052 N004 C057 C082 146.8(12) . . . . ?
C052 N004 C057 C086 -30(2) . . . . ?
C052 C183 C193 C188 80(2) . . . . ?
C053 C076 C119 C078 157.5(13) . . . . ?
C053 C097 C105 C089 -9(3) . . . . ?
C053 C097 C105 C131 176.3(17) . . . . ?
C054 C050 C104 C147 9.4(16) . . . . ?
C054 C050 C104 C117 -142.9(11) . . . . ?
C054 C050 C101 C048 11(2) . . . . ?
C055 N001 C022 C035 150.6(13) . . . . ?
C055 N001 C022 C038 -33.4(18) . . . . ?
C055 N001 C045 O003 7(2) . . . . ?
C055 N001 C045 C032 -172.6(12) . . . . ?
C056 C023 C132 C082 -7(2) . . . . ?
C056 C047 C048 C063 -24(2) . . . . ?
C056 C047 C048 C101 157.9(14) . . . . ?
C056 C047 C144 C054 -154.1(14) . . . . ?
C057 N004 C024 O002 -174.4(13) . . . . ?
C057 N004 C024 C025 11.7(19) . . . . ?
C057 N004 C052 C183 -47.4(18) . . . . ?
C057 C082 C132 C023 -8(2) . . . . ?
C058 N051 C106 C083 154.4(17) . . . . ?
C058 N051 C106 C085 -20(2) . . . . ?
C058 N051 C152 C187 84.9(17) . . . . ?
C058 C064 C114 C081 175.2(13) . . . . ?
C058 C064 C134 C085 -18(2) . . . . ?
C058 C064 C134 C156 -179.7(14) . . . . ?
C059 C034 C038 C022 161.1(13) . . . . ?
C059 C084 C095 C088 5(2) . . . . ?
C059 C098 C118 C088 -6(2) . . . . ?
C060 C025 C030 C073 -18(2) . . . . ?
C060 C025 C030 C082 157.8(14) . . . . ?
C060 C039 C061 C113 -174.0(15) . . . . ?
C060 C039 C061 C141 10(2) . . . . ?
C060 C039 C136 C073 -6(2) . . . . ?
C061 C039 C060 C025 -149.6(15) . . . . ?
C061 C039 C136 C073 152.1(14) . . . . ?
C061 C113 C116 C102 0(3) . . . . ?
C061 C113 C116 C146 177.4(17) . . . . ?
C063 N010 C023 C056 -28.1(17) . . . . ?
C063 N010 C023 C132 157.2(13) . . . . ?
C063 N010 C151 C155 92.8(16) . . . . ?
C063 C048 C101 C050 178.0(13) . . . . ?
C064 C134 C156 C109 -1(2) . . . . ?
C065 C083 C106 N051 166.2(13) . . . . ?
C065 C083 C106 C085 -20(2) . . . . ?
C065 C089 C105 C097 159.5(15) . . . . ?
C065 C089 C105 C131 -25(2) . . . . ?
C065 C089 C143 C148 -151.2(18) . . . . ?
C065 C094 C126 C085 -15(3) . . . . ?
C066 C036 C042 C046 -177.6(12) . . . . ?
C066 C036 C042 C069 -0.4(19) . . . . ?
C066 C036 C078 C119 14(2) . . . . ?
C066 C075 C076 C053 -152.7(14) . . . . ?
C066 C075 C076 C119 14(2) . . . . ?
C067 N006 C020 C017 149.5(15) . . . . ?
C067 N006 C020 C034 -24.7(17) . . . . ?
C067 N006 C112 C173 93.7(15) . . . . ?
C067 C084 C095 C088 -177.6(15) . . . . ?
C069 N008 C071 O012 176.4(14) . . . . ?
C069 N008 C071 C066 -5(2) . . . . ?
C069 N008 C124 C158 -78.0(17) . . . . ?
C069 C042 C046 C033 -12(2) . . . . ?
C069 C044 C079 C018 156.8(13) . . . . ?
C069 C044 C079 C033 -6.3(19) . . . . ?
C070 C147 C104 C050 -150.9(10) . . . . ?
C070 C147 C104 C117 0.0 . . . . ?
C070 C072 C077 C093 -169.5(11) . . . . ?
C070 C072 C077 C100 6.4(15) . . . . ?
C147 C070 C072 C122 0.0 . . . . ?
C147 C070 C072 C077 155.5(10) . . . . ?
C147 C070 C129 N016 -154.8(12) . . . . ?
C147 C070 C129 O068 20.2(18) . . . . ?
C147 C104 C117 C122 0.0 . . . . ?
C104 C050 C054 C144 157.5(13) . . . . ?
C104 C050 C101 C048 -153.9(13) . . . . ?
C104 C117 C122 C072 0.0 . . . . ?
C117 C122 C072 C070 0.0 . . . . ?
C117 C122 C072 C077 -154.9(10) . . . . ?
C122 C072 C077 C093 -13.8(17) . . . . ?
C122 C072 C077 C100 162.2(10) . . . . ?
C072 C070 C147 C104 0.0 . . . . ?
C072 C070 C129 N016 27.5(18) . . . . ?
C072 C070 C129 O068 -157.4(11) . . . . ?
C072 C077 C093 C092 167.1(13) . . . . ?
C072 C077 C100 N016 15.7(19) . . . . ?
C072 C077 C100 C049 -154.8(13) . . . . ?
C071 N008 C069 C042 -20(2) . . . . ?
C071 N008 C069 C044 156.2(14) . . . . ?
C071 N008 C124 C158 83.3(18) . . . . ?
C071 C066 C075 C076 174.5(13) . . . . ?
C073 C030 C082 C057 164.9(13) . . . . ?
C073 C030 C082 C132 1(2) . . . . ?
C074 C099 C140 C107 -13(3) . . . . ?
C074 C128 C154 N041 168.2(15) . . . . ?
C074 C128 C154 C107 -9(3) . . . . ?
C074 C137 C150 C133 152.9(17) . . . . ?
C074 C137 C150 C139 -21(3) . . . . ?
C074 C137 C169 C165 -155.2(17) . . . . ?
C075 C066 C071 N008 -152.3(14) . . . . ?
C075 C066 C071 O012 26(2) . . . . ?
C075 C076 C119 C078 -10(2) . . . . ?
C076 C053 C097 C105 -155.2(17) . . . . ?
C076 C053 C148 C143 161.9(15) . . . . ?
C078 C036 C042 C046 -16(2) . . . . ?
C078 C036 C042 C069 161.3(15) . . . . ?
C078 C036 C066 C071 172.5(13) . . . . ?
C078 C036 C066 C075 -9.6(18) . . . . ?
C079 C018 C142 C123 -161.1(12) . . . . ?
C079 C033 C046 C042 -9(2) . . . . ?
C079 C044 C069 N008 169.8(11) . . . . ?
C079 C044 C069 C042 -14(2) . . . . ?
C080 C102 C107 C140 -10(3) . . . . ?
C080 C102 C107 C154 163.5(15) . . . . ?
C080 C102 C116 C113 -13(2) . . . . ?
C080 C102 C116 C146 169.2(14) . . . . ?
C081 C088 C095 C084 -151.8(14) . . . . ?
C081 C088 C118 C098 155.1(13) . . . . ?
C081 C109 C156 C134 10(2) . . . . ?
C082 C030 C073 C136 -158.2(14) . . . . ?
C082 C057 C086 C056 -12(2) . . . . ?
C083 C065 C089 C105 -170.1(14) . . . . ?
C083 C065 C089 C143 -9(3) . . . . ?
C083 C065 C094 N043 -168.5(13) . . . . ?
C083 C065 C094 C126 19(2) . . . . ?
C084 C059 C098 C118 12(2) . . . . ?
C085 C134 C156 C109 -160.6(14) . . . . ?
C086 C057 C082 C030 -149.6(14) . . . . ?
C086 C057 C082 C132 16.4(19) . . . . ?
C087 C029 C049 C100 165.8(16) . . . . ?
C087 C029 C092 N027 30(2) . . . . ?
C087 C029 C092 C093 -153.4(16) . . . . ?
C087 C108 C153 C091 -2(3) . . . . ?
C087 C167 C171 C091 -4(3) . . . . ?
C088 C081 C109 C156 151.5(14) . . . . ?
C088 C081 C114 C064 -156.4(12) . . . . ?
C089 C065 C083 C106 168.4(16) . . . . ?
C089 C065 C094 N043 21(2) . . . . ?
C089 C065 C094 C126 -152.2(16) . . . . ?
C089 C105 C131 N043 29(3) . . . . ?
C089 C105 C131 O162 -154.6(17) . . . . ?
C089 C143 C148 C053 -3(3) . . . . ?
C090 C015 C032 C045 175.4(13) . . . . ?
C090 C015 C032 C096 -12.2(19) . . . . ?
C090 C015 C035 C017 -3(2) . . . . ?
C090 C015 C035 C022 163.9(13) . . . . ?
C091 C121 C133 C150 -154.2(18) . . . . ?
C091 C121 C165 C169 151.6(17) . . . . ?
C092 N027 C103 O009 -173.7(15) . . . . ?
C092 N027 C103 C108 8(2) . . . . ?
C092 N027 C115 C149 -86.2(16) . . . . ?
C092 C029 C049 C100 0(2) . . . . ?
C092 C029 C087 C108 -8(2) . . . . ?
C092 C029 C087 C167 163.2(15) . . . . ?
C093 C077 C100 N016 -167.9(12) . . . . ?
C093 C077 C100 C049 22(2) . . . . ?
C094 N043 C131 C105 -7(3) . . . . ?
C094 N043 C131 O162 175.6(15) . . . . ?
C094 N043 C157 C192 -67(2) . . . . ?
C094 C065 C083 C106 -2(2) . . . . ?
C094 C065 C089 C105 0(2) . . . . ?
C094 C065 C089 C143 161.5(17) . . . . ?
C095 C088 C118 C098 0(2) . . . . ?
C096 C032 C045 N001 -157.5(12) . . . . ?
C096 C032 C045 O003 23.4(19) . . . . ?
C096 C037 C127 C090 -15.1(18) . . . . ?
C097 C053 C076 C075 -162.8(16) . . . . ?
C097 C053 C076 C119 30(2) . . . . ?
C097 C053 C148 C143 -10(2) . . . . ?
C097 C105 C131 N043 -156.3(18) . . . . ?
C097 C105 C131 O162 21(3) . . . . ?
C098 C059 C084 C067 171.1(14) . . . . ?
C098 C059 C084 C095 -11(2) . . . . ?
C099 N007 C139 O028 178.5(15) . . . . ?
C099 N007 C139 C150 5(2) . . . . ?
C099 N007 C159 C166 -83.3(16) . . . . ?
C099 C074 C128 C154 -12(2) . . . . ?
C099 C074 C137 C150 0(3) . . . . ?
C099 C074 C137 C169 156.4(15) . . . . ?
C100 N016 C120 C161 -69.9(17) . . . . ?
C100 N016 C129 O068 -179.7(13) . . . . ?
C100 N016 C129 C070 -5(2) . . . . ?
C100 C077 C093 C092 -9(2) . . . . ?
C101 C048 C063 N010 -154.1(13) . . . . ?
C101 C048 C063 O026 23(2) . . . . ?
C101 C050 C054 C144 -8(2) . . . . ?
C101 C050 C104 C147 173.5(11) . . . . ?
C101 C050 C104 C117 21.1(16) . . . . ?
C102 C080 C141 C061 -1(2) . . . . ?
C102 C107 C140 C099 165.1(17) . . . . ?
C102 C107 C154 N041 28(2) . . . . ?
C102 C107 C154 C128 -155.3(17) . . . . ?
C102 C116 C146 N041 25(2) . . . . ?
C102 C116 C146 O062 -160.9(18) . . . . ?
C103 N027 C092 C029 -30(2) . . . . ?
C103 N027 C092 C093 152.9(16) . . . . ?
C103 N027 C115 C149 97.4(16) . . . . ?
C103 C108 C153 C091 175.4(16) . . . . ?
C105 C089 C143 C148 10(3) . . . . ?
C106 N051 C058 O040 176.7(15) . . . . ?
C106 N051 C058 C064 -8(2) . . . . ?
C106 N051 C152 C187 -79.4(19) . . . . ?
C106 C085 C126 C094 -6(2) . . . . ?
C106 C085 C134 C064 -9(2) . . . . ?
C106 C085 C134 C156 150.9(16) . . . . ?
C107 C102 C116 C113 159.8(16) . . . . ?
C107 C102 C116 C146 -18(2) . . . . ?
C108 C087 C167 C171 12(2) . . . . ?
C109 C081 C088 C095 10(2) . . . . ?
C109 C081 C088 C118 -144.3(15) . . . . ?
C109 C081 C114 C064 11(2) . . . . ?
C110 N019 C033 C046 -40.9(19) . . . . ?
C110 N019 C033 C079 141.7(12) . . . . ?
C110 C163 C178 C182 90(2) . . . . ?
C110 C163 C186 C182 -109(2) . . . . ?
C111 C125 C168 C177 -165.9(13) . . . . ?
C112 N006 C020 C017 -39(2) . . . . ?
C112 N006 C020 C034 147.0(11) . . . . ?
C112 N006 C067 O021 12.9(18) . . . . ?
C112 N006 C067 C084 -167.0(13) . . . . ?
C112 C173 C177 C168 -106.1(17) . . . . ?
C113 C061 C141 C080 -13(2) . . . . ?
C113 C116 C146 N041 -152.2(19) . . . . ?
C113 C116 C146 O062 22(3) . . . . ?
C114 C064 C134 C085 158.9(13) . . . . ?
C114 C064 C134 C156 -2(2) . . . . ?
C114 C081 C088 C095 176.6(14) . . . . ?
C114 C081 C088 C118 22.7(19) . . . . ?
C114 C081 C109 C156 -15(2) . . . . ?
C115 N027 C092 C029 153.3(13) . . . . ?
C115 N027 C092 C093 -23(2) . . . . ?
C115 N027 C103 O009 3(2) . . . . ?
C115 N027 C103 C108 -175.6(13) . . . . ?
C115 C149 C164 C145 -94.3(18) . . . . ?
C116 C102 C107 C140 178.0(16) . . . . ?
C116 C102 C107 C154 -9(2) . . . . ?
C118 C088 C095 C084 1(2) . . . . ?
C120 N016 C100 C049 -42(2) . . . . ?
C120 N016 C100 C077 148.2(13) . . . . ?
C120 N016 C129 O068 16(2) . . . . ?
C120 N016 C129 C070 -169.3(12) . . . . ?
C121 C091 C153 C108 -147.8(18) . . . . ?
C121 C091 C171 C167 152.7(17) . . . . ?
C121 C133 C150 C137 0(3) . . . . ?
C121 C133 C150 C139 174.1(16) . . . . ?
C121 C165 C169 C137 7(3) . . . . ?
C123 C031 C037 C096 11.3(18) . . . . ?
C123 C031 C037 C127 -158.7(12) . . . . ?
C124 N008 C069 C042 141.4(14) . . . . ?
C124 N008 C069 C044 -42.4(17) . . . . ?
C124 N008 C071 O012 16(2) . . . . ?
C124 N008 C071 C066 -165.7(12) . . . . ?
C124 C158 C191 C170 76(2) . . . . ?
C124 C158 C199 C170 -114(2) . . . . ?
C125 C111 C138 C055 -99.0(17) . . . . ?
C125 C168 C177 C173 160.2(12) . . . . ?
C126 C085 C106 N051 -163.2(13) . . . . ?
C126 C085 C106 C083 23(2) . . . . ?
C126 C085 C134 C064 -175.1(14) . . . . ?
C126 C085 C134 C156 -15(2) . . . . ?
C127 C037 C096 C032 13.1(18) . . . . ?
C128 C074 C099 N007 -168.6(13) . . . . ?
C128 C074 C099 C140 24(2) . . . . ?
C128 C074 C137 C150 -169.6(16) . . . . ?
C128 C074 C137 C169 -13(3) . . . . ?
C129 N016 C100 C049 153.4(15) . . . . ?
C129 N016 C100 C077 -17(2) . . . . ?
C129 N016 C120 C161 95.0(16) . . . . ?
C129 C070 C147 C104 -177.6(12) . . . . ?
C129 C070 C072 C122 177.7(11) . . . . ?
C129 C070 C072 C077 -26.8(12) . . . . ?
C130 C145 C164 C149 152.9(14) . . . . ?
C130 C160 C161 C120 -95.3(17) . . . . ?
C131 N043 C094 C065 -18(3) . . . . ?
C131 N043 C094 C126 155.1(18) . . . . ?
C131 N043 C157 C192 93(2) . . . . ?
C132 C023 C056 C047 -152.8(14) . . . . ?
C132 C023 C056 C086 12(2) . . . . ?
C133 C121 C165 C169 -12(3) . . . . ?
C134 C064 C114 C081 -2(2) . . . . ?
C134 C085 C106 N051 29(2) . . . . ?
C134 C085 C106 C083 -144.9(16) . . . . ?
C134 C085 C126 C094 160.4(15) . . . . ?
C135 N041 C146 O062 20(3) . . . . ?
C135 N041 C146 C116 -166.3(14) . . . . ?
C135 N041 C154 C107 139.0(15) . . . . ?
C135 N041 C154 C128 -38(2) . . . . ?
C136 C039 C060 C025 6(2) . . . . ?
C136 C039 C061 C113 29(2) . . . . ?
C136 C039 C061 C141 -146.7(15) . . . . ?
C137 C074 C099 N007 20(2) . . . . ?
C137 C074 C099 C140 -147.5(18) . . . . ?
C137 C074 C128 C154 158.5(17) . . . . ?
C138 C111 C125 C168 159.7(12) . . . . ?
C139 N007 C099 C074 -23(2) . . . . ?
C139 N007 C099 C140 145.4(18) . . . . ?
C139 N007 C159 C166 83.6(19) . . . . ?
C140 C107 C154 N041 -158.0(14) . . . . ?
C140 C107 C154 C128 19(2) . . . . ?
C141 C061 C113 C116 14(3) . . . . ?
C141 C080 C102 C107 -158.5(17) . . . . ?
C141 C080 C102 C116 14(2) . . . . ?
C142 C018 C079 C033 162.2(13) . . . . ?
C142 C018 C079 C044 -1(2) . . . . ?
C143 C089 C105 C097 -4(2) . . . . ?
C143 C089 C105 C131 171.2(16) . . . . ?
C144 C047 C048 C063 170.9(13) . . . . ?
C144 C047 C048 C101 -7(2) . . . . ?
C144 C047 C056 C023 157.2(14) . . . . ?
C144 C047 C056 C086 -6(2) . . . . ?
C145 C130 C160 C161 165.6(13) . . . . ?
C146 N041 C135 C189 77(2) . . . . ?
C146 N041 C154 C107 -20(2) . . . . ?
C146 N041 C154 C128 163.0(17) . . . . ?
C148 C053 C076 C075 26(2) . . . . ?
C148 C053 C076 C119 -141.1(15) . . . . ?
C148 C053 C097 C105 16(3) . . . . ?
C150 C137 C169 C165 2(2) . . . . ?
C151 N010 C023 C056 143.4(13) . . . . ?
C151 N010 C023 C132 -31.3(17) . . . . ?
C151 N010 C063 O026 9.3(18) . . . . ?
C151 N010 C063 C048 -173.1(12) . . . . ?
C151 C155 C175 C179 -102(2) . . . . ?
C152 N051 C058 O040 13(2) . . . . ?
C152 N051 C058 C064 -171.7(12) . . . . ?
C152 N051 C106 C083 -43(2) . . . . ?
C152 N051 C106 C085 143.2(15) . . . . ?
C152 C187 C30 C196 88(2) . . . . ?
C153 C091 C121 C133 170.5(17) . . . . ?
C153 C091 C121 C165 9(3) . . . . ?
C153 C091 C171 C167 -7(2) . . . . ?
C154 N041 C135 C189 -83(2) . . . . ?
C154 N041 C146 O062 -179.9(17) . . . . ?
C154 N041 C146 C116 -6(3) . . . . ?
C154 C107 C140 C099 -9(2) . . . . ?
C155 C175 C179 C188 165.4(16) . . . . ?
C157 N043 C094 C065 142.3(17) . . . . ?
C157 N043 C094 C126 -45(2) . . . . ?
C157 N043 C131 C105 -167.2(16) . . . . ?
C157 N043 C131 O162 16(3) . . . . ?
C157 C192 C203 C194 87(3) . . . . ?
C159 N007 C099 C074 143.4(13) . . . . ?
C159 N007 C099 C140 -48.3(19) . . . . ?
C159 N007 C139 O028 13(3) . . . . ?
C159 N007 C139 C150 -160.7(12) . . . . ?
C159 C166 C181 C174 72(2) . . . . ?
C160 C130 C145 C164 -171.1(13) . . . . ?
C163 C178 C182 C170 -165.8(19) . . . . ?
C165 C121 C133 C150 9(3) . . . . ?
C167 C087 C108 C103 172.6(15) . . . . ?
C167 C087 C108 C153 -9(2) . . . . ?
C169 C137 C150 C133 -5(3) . . . . ?
C169 C137 C150 C139 -179.0(14) . . . . ?
C170 C182 C186 C163 164(2) . . . . ?
C171 C091 C121 C133 14(3) . . . . ?
C171 C091 C121 C165 -146.9(19) . . . . ?
C171 C091 C153 C108 10(3) . . . . ?
C175 C179 C188 C193 173.3(18) . . . . ?
C179 C188 C193 C183 66(3) . . . . ?
C180 C174 C181 C166 -156.7(15) . . . . ?
C180 C176 C189 C135 79(2) . . . . ?
C181 C174 C180 C176 157.7(17) . . . . ?
C182 C170 C191 C158 -152(2) . . . . ?
C182 C170 C199 C158 146(3) . . . . ?
C189 C176 C180 C174 -171.6(16) . . . . ?
C191 C170 C182 C186 -9(5) . . . . ?
C194 C196 C30 C187 -156.7(18) . . . . ?
C196 C194 C203 C192 -163.2(19) . . . . ?
C199 C170 C182 C178 7(5) . . . . ?
C203 C194 C196 C30 170.1(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.868 -0.508 0.855 2945.3 835.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(6)
2 0.5(6)

####################################################################### 
# 
# 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_241110_1107_01_zwj
_database_code_depnum_ccdc_archive 'CCDC 2440966'
loop_
_audit_author_name
_audit_author_address
'Yixiao Song'
;UCAS
China
;
_audit_update_record             
;
2025-04-03 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2.333(C H Cl3), 0.333(C Cl3), C78 H72 N6'
_chemical_formula_sum            'C80.67 H74.33 Cl8 N6'
_chemical_formula_weight         1411.35
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   34.900(3)
_cell_length_b                   34.900(3)
_cell_length_c                   14.8617(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15676(3)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      45.384
_cell_measurement_theta_min      2.882
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1110 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.8038.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6627
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            97418
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.063
_diffrn_reflns_theta_min         3.629
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                10474
_reflns_number_total             14145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 4188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         14145
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2337
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Cl12 \\sim Cl8 \\sim Cl10 \\sim C4 \\sim Cl3 \\sim Cl7 \\sim Cl2 \\sim C6:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C6) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(Cl2)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(Cl8) \\sim Ueq,
Uanis(Cl10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl8(0.33333) Cl10(0.33333) C4(0.33333) Cl12(0.33333) C6(0.333)
 H6(0.333) Cl3(0.333) Cl7(0.333) Cl2(0.333)
4.a :
 C4(Cl12), C6(Cl3,Cl7,Cl2)
4.b Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C8(H8)
4.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C32(H32A,H32B), C36(H36A,H36B), C44(H44A,H44B), C48(H48A,
 H48B), C52(H52A,H52B), C68(H68A,H68B), C72(H72A,H72B), C76(H76A,H76B),
 C80(H80A,H80B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B), C49(H49A,H49B),
  C25(H25A,H25B), C55(H55A,H55B), C15(H15A,H15B), C61(H61A,H61B), C65(H65A,
 H65B), C33(H33A,H33B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,H71B),
 C39(H39A,H39B)
4.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C30(H30), C38(H38), C50(H50), C54(H54), C60(H60),
 C64(H64), C78(H78), C21(H21), C23(H23), C51(H51), C13(H13), C53(H53), C57(H57),
  C63(H63), C2(H2), C35(H35), C9(H9), C73(H73), C75(H75), C19(H19), C77(H77),
 C79(H79)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.53657(7) 0.46712(7) 0.66500(14) 0.0742(6) Uani 1 1 d . . . . .
Cl4 Cl 0.51858(8) 0.42425(8) 0.83871(16) 0.0808(6) Uani 1 1 d . . . . .
Cl6 Cl 0.60010(8) 0.50604(7) 0.80754(18) 0.0854(7) Uani 1 1 d . . . . .
C1 C 0.5442(3) 0.4756(3) 0.7803(6) 0.0645(19) Uani 1 1 d . . . . .
H1 H 0.529811 0.492823 0.800026 0.077 Uiso 1 1 calc R U . . .
Cl8 Cl 0.2821(5) 0.6593(5) 0.4637(13) 0.075(3) Uani 0.3333 1 d . U P . .
Cl10 Cl 0.3397(6) 0.6230(7) 0.5036(13) 0.111(5) Uani 0.3333 1 d . U P . .
C4 C 0.3242(18) 0.658(2) 0.446(2) 0.104(7) Uani 0.3333 1 d G U P A -1
Cl12 Cl 0.3738(9) 0.7152(8) 0.4260(17) 0.133(7) Uani 0.3333 1 d G U P A -1
C6 C 0.3384(10) 0.6755(11) 0.7637(17) 0.242(13) Uani 0.333 1 d G U P B -1
H6 H 0.347623 0.688642 0.825079 0.291 Uiso 0.333 1 calc R U P B -1
Cl3 Cl 0.2792(13) 0.6345(13) 0.768(3) 0.286(17) Uani 0.333 1 d G U P B -1
Cl7 Cl 0.3495(11) 0.7206(14) 0.686(3) 0.257(14) Uani 0.333 1 d G U P B -1
Cl2 Cl 0.3714(8) 0.6495(9) 0.735(2) 0.185(9) Uani 0.333 1 d G U P B -1
Cl9 Cl 0.35107(14) 0.6066(2) 1.0736(4) 0.171(2) Uani 1 1 d . . . . .
Cl5 Cl 0.2882(3) 0.5369(3) 0.9547(4) 0.211(3) Uani 1 1 d . . . . .
Cl11 Cl 0.26189(10) 0.54942(13) 1.1307(3) 0.1168(11) Uani 1 1 d . . . . .
C8 C 0.3039(7) 0.5493(7) 1.0653(11) 0.144(6) Uani 1 1 d . . . . .
H8 H 0.312208 0.527979 1.090678 0.173 Uiso 1 1 calc R U . . .
N1 N 0.25681(17) 0.42812(18) 0.6257(4) 0.0461(12) Uani 1 1 d . . . . .
N2 N 0.4405(2) 0.53189(18) 0.2497(4) 0.0542(13) Uani 1 1 d . . . . .
N3 N 0.50423(18) 0.69721(17) 0.3672(4) 0.0474(12) Uani 1 1 d . . . . .
N4 N 0.34936(17) 0.37776(16) 0.8333(4) 0.0450(11) Uani 1 1 d . . . . .
N5 N 0.5044(2) 0.62162(19) 1.0108(4) 0.0510(13) Uani 1 1 d . . . . .
N6 N 0.62545(17) 0.65395(17) 0.7581(4) 0.0472(12) Uani 1 1 d . . . . .
C10 C 0.27935(18) 0.37666(19) 0.6475(5) 0.0429(13) Uani 1 1 d . . . . .
C12 C 0.4861(2) 0.6610(2) 0.3063(4) 0.0494(14) Uani 1 1 d . . . . .
C14 C 0.5728(2) 0.5906(2) 0.6573(5) 0.0551(16) Uani 1 1 d . . . . .
H14A H 0.572006 0.565844 0.623077 0.066 Uiso 1 1 calc R U . . .
H14B H 0.572089 0.611381 0.612967 0.066 Uiso 1 1 calc R U . . .
C16 C 0.27832(19) 0.38406(19) 0.5520(5) 0.0446(13) Uani 1 1 d . . . . .
C18 C 0.26615(18) 0.40474(19) 0.6911(5) 0.0447(13) Uani 1 1 d . . . . .
C20 C 0.3447(3) 0.5436(2) 0.2793(5) 0.0585(18) Uani 1 1 d . . . . .
H20 H 0.337503 0.566242 0.270929 0.070 Uiso 1 1 calc R U . . .
C22 C 0.62561(19) 0.6898(2) 0.7145(5) 0.0474(14) Uani 1 1 d . . . . .
C24 C 0.5069(2) 0.6077(2) 0.2525(4) 0.0524(16) Uani 1 1 d . . . . .
H24 H 0.528128 0.599775 0.234751 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3208(2) 0.4143(2) 0.9122(4) 0.0467(14) Uani 1 1 d . . . . .
C28 C 0.4300(3) 0.5919(2) 0.2558(4) 0.0528(16) Uani 1 1 d . . . . .
C30 C 0.26934(19) 0.4110(2) 0.7848(4) 0.0446(13) Uani 1 1 d . . . . .
H30 H 0.254748 0.423855 0.815747 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4655(2) 0.6724(2) 0.5222(5) 0.0575(17) Uani 1 1 d . . . . .
H32A H 0.493588 0.683098 0.555694 0.069 Uiso 1 1 calc R U . . .
H32B H 0.445569 0.677919 0.560441 0.069 Uiso 1 1 calc R U . . .
C34 C 0.5467(2) 0.7057(2) 0.3905(5) 0.0492(14) Uani 1 1 d . . . . .
C36 C 0.2619(2) 0.4716(2) 0.6454(5) 0.0536(15) Uani 1 1 d . . . . .
H36A H 0.250616 0.470607 0.706990 0.064 Uiso 1 1 calc R U . . .
H36B H 0.242683 0.476407 0.603458 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6114(2) 0.75458(19) 0.6479(5) 0.0481(14) Uani 1 1 d . . . . .
H38 H 0.609043 0.778754 0.625061 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5191(2) 0.6497(2) 0.2856(4) 0.0519(15) Uani 1 1 d . . . . .
C42 C 0.6074(2) 0.72297(19) 0.4908(5) 0.0462(14) Uani 1 1 d . . . . .
C44 C 0.4656(3) 0.6260(3) 0.8234(5) 0.0609(17) Uani 1 1 d . . . . .
H44A H 0.445733 0.625918 0.775726 0.073 Uiso 1 1 calc R U . . .
H44B H 0.492634 0.655555 0.823419 0.073 Uiso 1 1 calc R U . . .
C46 C 0.26781(19) 0.4179(2) 0.5430(5) 0.0465(14) Uani 1 1 d . . . . .
C48 C 0.4769(2) 0.6063(2) 0.4889(5) 0.0501(14) Uani 1 1 d . . . . .
H48A H 0.496118 0.611870 0.542062 0.060 Uiso 1 1 calc R U . . .
H48B H 0.496041 0.624036 0.438359 0.060 Uiso 1 1 calc R U . . .
C50 C 0.2937(2) 0.3713(2) 0.4770(5) 0.0468(14) Uani 1 1 d . . . . .
H50 H 0.297557 0.346284 0.480347 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5302(2) 0.5717(2) 0.7154(5) 0.0520(15) Uani 1 1 d . . . . .
H52A H 0.506817 0.544459 0.686389 0.062 Uiso 1 1 calc R U . . .
H52B H 0.536368 0.563320 0.775054 0.062 Uiso 1 1 calc R U . . .
C54 C 0.3219(2) 0.4431(2) 0.9781(4) 0.0481(14) Uani 1 1 d . . . . .
H54 H 0.296995 0.446808 0.987104 0.058 Uiso 1 1 calc R U . . .
C56 C 0.5584(2) 0.6799(2) 0.3360(4) 0.0489(14) Uani 1 1 d . . . . .
C58 C 0.3554(2) 0.4050(2) 0.9066(4) 0.0463(14) Uani 1 1 d . . . . .
C60 C 0.6217(2) 0.7014(2) 0.4282(5) 0.0506(15) Uani 1 1 d . . . . .
H60 H 0.648945 0.702105 0.438724 0.061 Uiso 1 1 calc R U . . .
C62 C 0.3139(2) 0.37449(19) 0.7828(4) 0.0436(13) Uani 1 1 d . . . . .
C64 C 0.6063(2) 0.7463(2) 0.7370(5) 0.0515(15) Uani 1 1 d . . . . .
H64 H 0.599351 0.763599 0.775576 0.062 Uiso 1 1 calc R U . . .
C66 C 0.4420(2) 0.4987(2) 1.0380(4) 0.0515(15) Uani 1 1 d . . . . .
C68 C 0.3084(3) 0.5115(2) 0.6394(6) 0.0598(17) Uani 1 1 d . . . . .
H68A H 0.306757 0.538011 0.657189 0.072 Uiso 1 1 calc R U . . .
H68B H 0.317641 0.515400 0.575525 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5963(2) 0.6853(2) 0.8530(5) 0.0479(14) Uani 1 1 d . . . . .
C72 C 0.4626(3) 0.5073(2) 0.2744(5) 0.0605(18) Uani 1 1 d . . . . .
H72A H 0.493072 0.523087 0.249918 0.073 Uiso 1 1 calc R U . . .
H72B H 0.446880 0.477904 0.245157 0.073 Uiso 1 1 calc R U . . .
C74 C 0.3973(2) 0.4622(2) 1.0156(4) 0.0493(14) Uani 1 1 d . . . . .
C76 C 0.6172(2) 0.6147(2) 0.7079(5) 0.0516(15) Uani 1 1 d . . . . .
H76A H 0.618590 0.593606 0.750349 0.062 Uiso 1 1 calc R U . . .
H76B H 0.641391 0.623458 0.663737 0.062 Uiso 1 1 calc R U . . .
C78 C 0.5655(2) 0.6808(2) 0.9191(5) 0.0468(14) Uani 1 1 d . . . . .
H78 H 0.559000 0.703813 0.930454 0.056 Uiso 1 1 calc R U . . .
C80 C 0.4424(3) 0.6185(3) 0.9148(5) 0.0580(17) Uani 1 1 d . . . . .
H80A H 0.422328 0.586272 0.922346 0.070 Uiso 1 1 calc R U . . .
H80B H 0.423724 0.632436 0.912690 0.070 Uiso 1 1 calc R U . . .
C82 C 0.29512(19) 0.39706(19) 0.8290(4) 0.0441(13) Uani 1 1 d . . . . .
C41 C 0.4220(2) 0.4218(2) 0.7468(5) 0.0532(15) Uani 1 1 d . . . . .
H41A H 0.436287 0.443233 0.796447 0.064 Uiso 1 1 calc R U . . .
H41B H 0.445005 0.416975 0.718957 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3637(2) 0.4744(2) 0.2959(4) 0.0503(15) Uani 1 1 d . . . . .
H21 H 0.369543 0.450601 0.296849 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4865(2) 0.5418(2) 0.4334(5) 0.0518(15) Uani 1 1 d . . . . .
H43A H 0.510750 0.565907 0.398532 0.062 Uiso 1 1 calc R U . . .
H43B H 0.499768 0.536290 0.487095 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2973(2) 0.4331(2) 0.3924(4) 0.0467(14) Uani 1 1 d . . . . .
C45 C 0.3906(2) 0.4727(2) 0.7166(5) 0.0548(16) Uani 1 1 d . . . . .
H45A H 0.416391 0.499909 0.740193 0.066 Uiso 1 1 calc R U . . .
H45B H 0.370968 0.457010 0.768056 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4795(2) 0.4928(2) 1.0320(4) 0.0499(14) Uani 1 1 d . . . . .
H23 H 0.475463 0.463991 1.039597 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6063(2) 0.6507(2) 0.8416(5) 0.0467(14) Uani 1 1 d . . . . .
C3 C 0.5601(2) 0.6100(2) 0.9630(4) 0.0456(14) Uani 1 1 d . . . . .
C49 C 0.3447(2) 0.5107(2) 0.6954(5) 0.0579(17) Uani 1 1 d . . . . .
H49A H 0.332000 0.496488 0.754023 0.070 Uiso 1 1 calc R U . . .
H49B H 0.368161 0.541480 0.707488 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4721(3) 0.6360(2) 1.0000(5) 0.0552(16) Uani 1 1 d . . . . .
H25A H 0.488095 0.668699 0.998510 0.066 Uiso 1 1 calc R U . . .
H25B H 0.452746 0.626484 1.053669 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3939(2) 0.4289(2) 0.9577(4) 0.0454(13) Uani 1 1 d . . . . .
H51 H 0.417397 0.422769 0.953252 0.055 Uiso 1 1 calc R U . . .
C13 C 0.30261(19) 0.36036(18) 0.6955(4) 0.0435(13) Uani 1 1 d . . . . .
H13 H 0.310305 0.340369 0.668842 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4426(3) 0.6347(2) 0.2817(4) 0.0535(16) Uani 1 1 d . . . . .
H53 H 0.422259 0.645289 0.282409 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6115(2) 0.7117(2) 0.7724(5) 0.0483(14) Uani 1 1 d . . . . .
C55 C 0.3655(2) 0.4860(2) 0.6505(5) 0.0567(16) Uani 1 1 d . . . . .
H55A H 0.386173 0.505049 0.603064 0.068 Uiso 1 1 calc R U . . .
H55B H 0.341909 0.459013 0.621088 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3873(3) 0.5522(2) 0.2604(4) 0.0516(15) Uani 1 1 d . . . . .
C57 C 0.5977(2) 0.6800(2) 0.3546(5) 0.0537(16) Uani 1 1 d . . . . .
H57 H 0.607531 0.665128 0.315655 0.064 Uiso 1 1 calc R U . . .
C29 C 0.5447(2) 0.6410(2) 0.9675(4) 0.0493(14) Uani 1 1 d . . . . .
C59 C 0.4914(2) 0.5769(2) 1.0276(4) 0.0520(15) Uani 1 1 d . . . . .
C15 C 0.3870(2) 0.3777(2) 0.7885(5) 0.0469(14) Uani 1 1 d . . . . .
H15A H 0.375242 0.355065 0.740376 0.056 Uiso 1 1 calc R U . . .
H15B H 0.401909 0.368432 0.833014 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4783(2) 0.5909(2) 0.8013(5) 0.0528(15) Uani 1 1 d . . . . .
H61A H 0.489464 0.584073 0.856753 0.063 Uiso 1 1 calc R U . . .
H61B H 0.451396 0.563481 0.782256 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3954(2) 0.5163(2) 0.2648(4) 0.0486(14) Uani 1 1 d . . . . .
C63 C 0.5920(2) 0.6155(2) 0.9015(4) 0.0460(13) Uani 1 1 d . . . . .
H63 H 0.603744 0.596075 0.900049 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5711(2) 0.7278(2) 0.4663(4) 0.0447(13) Uani 1 1 d . . . . .
H2 H 0.563372 0.745831 0.500989 0.054 Uiso 1 1 calc R U . . .
C65 C 0.4443(2) 0.6218(2) 0.5096(5) 0.0528(15) Uani 1 1 d . . . . .
H65A H 0.428009 0.606867 0.565214 0.063 Uiso 1 1 calc R U . . .
H65B H 0.422500 0.612307 0.460046 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4549(2) 0.5575(2) 0.4645(5) 0.0540(16) Uani 1 1 d . . . . .
H33A H 0.433129 0.551465 0.416055 0.065 Uiso 1 1 calc R U . . .
H33B H 0.438414 0.539880 0.517614 0.065 Uiso 1 1 calc R U . . .
C67 C 0.5127(3) 0.6042(3) 0.7290(5) 0.0556(16) Uani 1 1 d . . . . .
H67A H 0.538010 0.633672 0.743991 0.067 Uiso 1 1 calc R U . . .
H67B H 0.500018 0.606928 0.671513 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3234(2) 0.4686(2) 0.3251(4) 0.0514(15) Uani 1 1 d . . . . .
C69 C 0.4756(2) 0.7007(2) 0.4349(5) 0.0526(15) Uani 1 1 d . . . . .
H69A H 0.447031 0.692567 0.405771 0.063 Uiso 1 1 calc R U . . .
H69B H 0.489309 0.732117 0.453037 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6308(2) 0.6978(2) 0.6232(5) 0.0477(14) Uani 1 1 d . . . . .
H35 H 0.641412 0.682922 0.586135 0.057 Uiso 1 1 calc R U . . .
C71 C 0.4068(2) 0.4433(2) 0.6763(5) 0.0519(15) Uani 1 1 d . . . . .
H71A H 0.431826 0.461305 0.635172 0.062 Uiso 1 1 calc R U . . .
H71B H 0.382726 0.419830 0.640149 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3032(2) 0.3952(2) 0.3989(5) 0.0469(14) Uani 1 1 d . . . . .
H9 H 0.313801 0.386629 0.348295 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2774(2) 0.4420(2) 0.4635(5) 0.0502(15) Uani 1 1 d . . . . .
H73 H 0.270179 0.464753 0.457947 0.060 Uiso 1 1 calc R U . . .
C37 C 0.62017(19) 0.7282(2) 0.5862(5) 0.0471(14) Uani 1 1 d . . . . .
C75 C 0.3592(2) 0.4662(2) 1.0301(4) 0.0508(15) Uani 1 1 d . . . . .
H75 H 0.359434 0.485048 1.076437 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3129(2) 0.5030(2) 0.3099(5) 0.0538(16) Uani 1 1 d . . . . .
H19 H 0.283777 0.497498 0.321014 0.065 Uiso 1 1 calc R U . . .
C77 C 0.5213(2) 0.5275(2) 1.0156(5) 0.0524(15) Uani 1 1 d . . . . .
H77 H 0.545761 0.522834 1.009984 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4653(3) 0.5004(2) 0.3762(6) 0.0589(17) Uani 1 1 d . . . . .
H39A H 0.434945 0.480791 0.398827 0.071 Uiso 1 1 calc R U . . .
H39B H 0.482140 0.484784 0.384924 0.071 Uiso 1 1 calc R U . . .
C79 C 0.4491(3) 0.5413(2) 1.0411(4) 0.0532(15) Uani 1 1 d . . . . .
H79 H 0.425078 0.546213 1.052448 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5268(2) 0.5706(2) 1.0071(4) 0.0467(13) Uani 1 1 d . . . . .
C81 C 0.4615(3) 0.5783(2) 0.2472(4) 0.0518(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.737(9) . ?
Cl4 C1 1.779(8) . ?
Cl6 C1 1.740(9) . ?
C1 H1 1.0000 . ?
Cl8 Cl10 0.593(18) 3_565 ?
Cl8 C4 1.51(9) . ?
Cl10 C4 1.79(9) . ?
C4 Cl12 1.90(5) . ?
C6 H6 1.0000 . ?
C6 Cl3 1.834(19) . ?
C6 Cl7 1.834(19) . ?
C6 Cl2 1.833(18) . ?
Cl9 C8 1.85(2) . ?
Cl5 C8 1.718(18) . ?
Cl11 C8 1.76(2) . ?
C8 H8 1.0000 . ?
N1 C18 1.407(9) . ?
N1 C36 1.465(9) . ?
N1 C46 1.387(9) . ?
N2 C72 1.459(10) . ?
N2 C31 1.402(10) . ?
N2 C81 1.405(9) . ?
N3 C12 1.421(9) . ?
N3 C34 1.401(9) . ?
N3 C69 1.465(9) . ?
N4 C58 1.389(9) . ?
N4 C62 1.403(8) . ?
N4 C15 1.475(8) . ?
N5 C25 1.453(9) . ?
N5 C29 1.377(10) . ?
N5 C59 1.413(9) . ?
N6 C22 1.408(8) . ?
N6 C76 1.455(9) . ?
N6 C47 1.387(9) . ?
C10 C16 1.446(10) . ?
C10 C18 1.430(9) . ?
C10 C13 1.398(9) . ?
C12 C40 1.422(10) . ?
C12 C53 1.376(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C52 1.552(10) . ?
C14 C76 1.539(10) . ?
C16 C46 1.407(9) . ?
C16 C50 1.403(10) . ?
C18 C30 1.406(10) . ?
C20 H20 0.9500 . ?
C20 C7 1.393(12) . ?
C20 C19 1.368(11) . ?
C22 C27 1.392(10) . ?
C22 C35 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C40 1.395(10) . ?
C24 C81 1.394(11) . ?
C26 C54 1.390(10) . ?
C26 C58 1.402(10) . ?
C26 C82 1.468(9) . ?
C28 C53 1.383(10) . ?
C28 C7 1.440(11) . ?
C28 C81 1.406(11) . ?
C30 H30 0.9500 . ?
C30 C82 1.383(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C65 1.548(10) . ?
C32 C69 1.561(11) . ?
C34 C56 1.416(10) . ?
C34 C2 1.390(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C68 1.523(11) . ?
C38 H38 0.9500 . ?
C38 C64 1.348(11) . ?
C38 C37 1.436(10) . ?
C40 C56 1.452(10) . ?
C42 C60 1.438(10) . ?
C42 C2 1.406(9) . ?
C42 C37 1.470(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C80 1.535(11) . ?
C44 C61 1.534(10) . ?
C46 C73 1.390(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C65 1.515(10) . ?
C48 C33 1.520(10) . ?
C50 H50 0.9500 . ?
C50 C9 1.369(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C67 1.546(9) . ?
C54 H54 0.9500 . ?
C54 C75 1.375(10) . ?
C56 C57 1.397(10) . ?
C58 C51 1.399(10) . ?
C60 H60 0.9500 . ?
C60 C57 1.352(11) . ?
C62 C82 1.427(9) . ?
C62 C13 1.375(9) . ?
C64 H64 0.9500 . ?
C64 C27 1.410(9) . ?
C66 C74 1.479(10) . ?
C66 C23 1.423(11) . ?
C66 C79 1.382(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C49 1.529(11) . ?
C70 C78 1.406(10) . ?
C70 C47 1.423(9) . ?
C70 C27 1.442(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C39 1.542(12) . ?
C74 C51 1.400(10) . ?
C74 C75 1.421(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C78 H78 0.9500 . ?
C78 C29 1.402(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C25 1.555(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C15 1.536(10) . ?
C41 C71 1.531(10) . ?
C21 H21 0.9500 . ?
C21 C31 1.401(10) . ?
C21 C17 1.385(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C33 1.527(10) . ?
C43 C39 1.512(11) . ?
C11 C17 1.495(10) . ?
C11 C9 1.439(9) . ?
C11 C73 1.383(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C55 1.534(10) . ?
C45 C71 1.520(10) . ?
C23 H23 0.9500 . ?
C23 C77 1.373(10) . ?
C47 C63 1.394(9) . ?
C3 C29 1.429(9) . ?
C3 C63 1.380(10) . ?
C3 C5 1.442(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C55 1.530(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C53 H53 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C7 C31 1.416(10) . ?
C57 H57 0.9500 . ?
C59 C79 1.390(11) . ?
C59 C5 1.391(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C67 1.501(11) . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C17 C19 1.438(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C37 1.401(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C75 H75 0.9500 . ?
C19 H19 0.9500 . ?
C77 H77 0.9500 . ?
C77 C5 1.423(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C79 H79 0.9500 . ?

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
Cl1 C1 Cl4 110.6(5) . . ?
Cl1 C1 Cl6 111.3(5) . . ?
Cl1 C1 H1 108.2 . . ?
Cl4 C1 H1 108.2 . . ?
Cl6 C1 Cl4 110.3(4) . . ?
Cl6 C1 H1 108.2 . . ?
Cl10 Cl8 C4 98(3) 3_565 . ?
Cl8 Cl10 C4 64(3) 2_665 . ?
Cl8 C4 Cl10 124(2) . . ?
Cl8 C4 Cl12 113(5) . . ?
Cl10 C4 Cl12 111(4) . . ?
Cl3 C6 H6 107.5 . . ?
Cl3 C6 Cl7 111.4 . . ?
Cl7 C6 H6 107.5 . . ?
Cl2 C6 H6 107.5 . . ?
Cl2 C6 Cl3 111.4 . . ?
Cl2 C6 Cl7 111.4 . . ?
Cl9 C8 H8 110.3 . . ?
Cl5 C8 Cl9 109.5(10) . . ?
Cl5 C8 Cl11 111.7(11) . . ?
Cl5 C8 H8 110.3 . . ?
Cl11 C8 Cl9 104.7(10) . . ?
Cl11 C8 H8 110.3 . . ?
C18 N1 C36 121.3(5) . . ?
C46 N1 C18 106.8(5) . . ?
C46 N1 C36 122.5(6) . . ?
C31 N2 C72 123.6(6) . . ?
C31 N2 C81 106.7(6) . . ?
C81 N2 C72 124.1(7) . . ?
C12 N3 C69 119.6(5) . . ?
C34 N3 C12 107.4(5) . . ?
C34 N3 C69 120.4(6) . . ?
C58 N4 C62 107.5(5) . . ?
C58 N4 C15 121.6(5) . . ?
C62 N4 C15 120.6(5) . . ?
C29 N5 C25 123.8(6) . . ?
C29 N5 C59 108.2(6) . . ?
C59 N5 C25 121.6(6) . . ?
C22 N6 C76 120.7(6) . . ?
C47 N6 C22 105.8(5) . . ?
C47 N6 C76 121.4(5) . . ?
C18 C10 C16 106.1(5) . . ?
C13 C10 C16 130.2(6) . . ?
C13 C10 C18 120.0(6) . . ?
N3 C12 C40 108.8(6) . . ?
C53 C12 N3 127.9(6) . . ?
C53 C12 C40 122.3(6) . . ?
H14A C14 H14B 107.3 . . ?
C52 C14 H14A 108.1 . . ?
C52 C14 H14B 108.1 . . ?
C76 C14 H14A 108.1 . . ?
C76 C14 H14B 108.1 . . ?
C76 C14 C52 116.6(6) . . ?
C46 C16 C10 106.4(6) . . ?
C50 C16 C10 132.5(6) . . ?
C50 C16 C46 119.5(6) . . ?
N1 C18 C10 109.4(6) . . ?
C30 C18 N1 128.1(6) . . ?
C30 C18 C10 121.8(6) . . ?
C7 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C7 121.1(6) . . ?
C27 C22 N6 110.9(6) . . ?
C35 C22 N6 125.1(6) . . ?
C35 C22 C27 123.1(6) . . ?
C40 C24 H24 122.2 . . ?
C81 C24 H24 122.2 . . ?
C81 C24 C40 115.6(7) . . ?
C54 C26 C58 119.6(6) . . ?
C54 C26 C82 132.8(6) . . ?
C58 C26 C82 106.0(5) . . ?
C53 C28 C7 130.0(7) . . ?
C53 C28 C81 120.6(7) . . ?
C81 C28 C7 106.6(6) . . ?
C18 C30 H30 122.2 . . ?
C82 C30 C18 115.6(6) . . ?
C82 C30 H30 122.2 . . ?
H32A C32 H32B 107.3 . . ?
C65 C32 H32A 108.1 . . ?
C65 C32 H32B 108.1 . . ?
C65 C32 C69 116.7(6) . . ?
C69 C32 H32A 108.1 . . ?
C69 C32 H32B 108.1 . . ?
N3 C34 C56 109.6(6) . . ?
C2 C34 N3 127.4(6) . . ?
C2 C34 C56 121.7(6) . . ?
N1 C36 H36A 108.0 . . ?
N1 C36 H36B 108.0 . . ?
N1 C36 C68 117.2(6) . . ?
H36A C36 H36B 107.2 . . ?
C68 C36 H36A 108.0 . . ?
C68 C36 H36B 108.0 . . ?
C64 C38 H38 118.8 . . ?
C64 C38 C37 122.4(6) . . ?
C37 C38 H38 118.8 . . ?
C12 C40 C56 106.8(6) . . ?
C24 C40 C12 120.2(7) . . ?
C24 C40 C56 128.6(7) . . ?
C60 C42 C37 121.7(6) . . ?
C2 C42 C60 117.8(6) . . ?
C2 C42 C37 118.1(6) . . ?
H44A C44 H44B 107.8 . . ?
C80 C44 H44A 109.0 . . ?
C80 C44 H44B 109.0 . . ?
C61 C44 H44A 109.0 . . ?
C61 C44 H44B 109.0 . . ?
C61 C44 C80 113.0(7) . . ?
N1 C46 C16 110.7(6) . . ?
N1 C46 C73 127.7(6) . . ?
C73 C46 C16 120.2(6) . . ?
H48A C48 H48B 107.7 . . ?
C65 C48 H48A 108.9 . . ?
C65 C48 H48B 108.9 . . ?
C65 C48 C33 113.5(6) . . ?
C33 C48 H48A 108.9 . . ?
C33 C48 H48B 108.9 . . ?
C16 C50 H50 120.1 . . ?
C9 C50 C16 119.7(6) . . ?
C9 C50 H50 120.1 . . ?
C14 C52 H52A 108.7 . . ?
C14 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C67 C52 C14 114.0(6) . . ?
C67 C52 H52A 108.7 . . ?
C67 C52 H52B 108.7 . . ?
C26 C54 H54 120.1 . . ?
C75 C54 C26 119.7(6) . . ?
C75 C54 H54 120.1 . . ?
C34 C56 C40 106.7(6) . . ?
C57 C56 C34 118.7(6) . . ?
C57 C56 C40 132.5(6) . . ?
N4 C58 C26 110.6(6) . . ?
N4 C58 C51 127.4(6) . . ?
C51 C58 C26 120.6(6) . . ?
C42 C60 H60 119.0 . . ?
C57 C60 C42 122.0(6) . . ?
C57 C60 H60 119.0 . . ?
N4 C62 C82 109.1(5) . . ?
C13 C62 N4 128.1(6) . . ?
C13 C62 C82 121.6(6) . . ?
C38 C64 H64 120.2 . . ?
C38 C64 C27 119.5(6) . . ?
C27 C64 H64 120.2 . . ?
C23 C66 C74 120.9(6) . . ?
C79 C66 C74 118.5(7) . . ?
C79 C66 C23 118.4(7) . . ?
C36 C68 H68A 107.9 . . ?
C36 C68 H68B 107.9 . . ?
C36 C68 C49 117.6(6) . . ?
H68A C68 H68B 107.2 . . ?
C49 C68 H68A 107.9 . . ?
C49 C68 H68B 107.9 . . ?
C78 C70 C47 119.3(6) . . ?
C78 C70 C27 131.9(6) . . ?
C47 C70 C27 105.8(6) . . ?
N2 C72 H72A 108.4 . . ?
N2 C72 H72B 108.4 . . ?
N2 C72 C39 115.5(6) . . ?
H72A C72 H72B 107.5 . . ?
C39 C72 H72A 108.4 . . ?
C39 C72 H72B 108.4 . . ?
C51 C74 C66 117.9(6) . . ?
C51 C74 C75 118.6(6) . . ?
C75 C74 C66 121.3(6) . . ?
N6 C76 C14 116.0(5) . . ?
N6 C76 H76A 108.3 . . ?
N6 C76 H76B 108.3 . . ?
C14 C76 H76A 108.3 . . ?
C14 C76 H76B 108.3 . . ?
H76A C76 H76B 107.4 . . ?
C70 C78 H78 121.5 . . ?
C29 C78 C70 117.0(6) . . ?
C29 C78 H78 121.5 . . ?
C44 C80 H80A 107.9 . . ?
C44 C80 H80B 107.9 . . ?
C44 C80 C25 117.5(6) . . ?
H80A C80 H80B 107.2 . . ?
C25 C80 H80A 107.9 . . ?
C25 C80 H80B 107.9 . . ?
C30 C82 C26 128.9(6) . . ?
C30 C82 C62 121.6(6) . . ?
C62 C82 C26 106.0(5) . . ?
H41A C41 H41B 107.1 . . ?
C15 C41 H41A 107.8 . . ?
C15 C41 H41B 107.8 . . ?
C71 C41 H41A 107.8 . . ?
C71 C41 H41B 107.8 . . ?
C71 C41 C15 118.2(5) . . ?
C31 C21 H21 120.9 . . ?
C17 C21 H21 120.9 . . ?
C17 C21 C31 118.1(6) . . ?
H43A C43 H43B 107.6 . . ?
C33 C43 H43A 108.6 . . ?
C33 C43 H43B 108.6 . . ?
C39 C43 H43A 108.6 . . ?
C39 C43 H43B 108.6 . . ?
C39 C43 C33 114.7(6) . . ?
C9 C11 C17 119.9(6) . . ?
C73 C11 C17 119.5(6) . . ?
C73 C11 C9 118.3(6) . . ?
H45A C45 H45B 107.6 . . ?
C55 C45 H45A 108.6 . . ?
C55 C45 H45B 108.6 . . ?
C71 C45 H45A 108.6 . . ?
C71 C45 H45B 108.6 . . ?
C71 C45 C55 114.4(6) . . ?
C66 C23 H23 119.0 . . ?
C77 C23 C66 122.1(6) . . ?
C77 C23 H23 119.0 . . ?
N6 C47 C70 110.5(6) . . ?
N6 C47 C63 126.0(6) . . ?
C63 C47 C70 122.7(7) . . ?
C29 C3 C5 105.9(6) . . ?
C63 C3 C29 120.7(6) . . ?
C63 C3 C5 130.0(6) . . ?
C68 C49 H49A 108.8 . . ?
C68 C49 H49B 108.8 . . ?
C68 C49 C55 113.9(7) . . ?
H49A C49 H49B 107.7 . . ?
C55 C49 H49A 108.8 . . ?
C55 C49 H49B 108.8 . . ?
N5 C25 C80 115.8(5) . . ?
N5 C25 H25A 108.3 . . ?
N5 C25 H25B 108.3 . . ?
C80 C25 H25A 108.3 . . ?
C80 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C58 C51 C74 119.2(6) . . ?
C58 C51 H51 120.4 . . ?
C74 C51 H51 120.4 . . ?
C10 C13 H13 121.4 . . ?
C62 C13 C10 117.1(6) . . ?
C62 C13 H13 121.4 . . ?
C12 C53 C28 116.4(7) . . ?
C12 C53 H53 121.8 . . ?
C28 C53 H53 121.8 . . ?
C22 C27 C64 118.0(6) . . ?
C22 C27 C70 106.4(5) . . ?
C64 C27 C70 133.9(7) . . ?
C45 C55 H55A 108.9 . . ?
C45 C55 H55B 108.9 . . ?
C49 C55 C45 113.3(7) . . ?
C49 C55 H55A 108.9 . . ?
C49 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C20 C7 C28 134.1(6) . . ?
C20 C7 C31 117.6(6) . . ?
C31 C7 C28 106.6(6) . . ?
C56 C57 H57 120.0 . . ?
C60 C57 C56 120.0(6) . . ?
C60 C57 H57 120.0 . . ?
N5 C29 C78 128.4(6) . . ?
N5 C29 C3 109.0(6) . . ?
C78 C29 C3 121.5(6) . . ?
C79 C59 N5 128.6(7) . . ?
C79 C59 C5 121.4(6) . . ?
C5 C59 N5 108.4(6) . . ?
N4 C15 C41 116.3(5) . . ?
N4 C15 H15A 108.2 . . ?
N4 C15 H15B 108.2 . . ?
C41 C15 H15A 108.2 . . ?
C41 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C44 C61 H61A 108.6 . . ?
C44 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C67 C61 C44 114.5(6) . . ?
C67 C61 H61A 108.6 . . ?
C67 C61 H61B 108.6 . . ?
N2 C31 C7 109.4(6) . . ?
C21 C31 N2 127.3(6) . . ?
C21 C31 C7 122.4(7) . . ?
C47 C63 H63 121.6 . . ?
C3 C63 C47 116.9(6) . . ?
C3 C63 H63 121.6 . . ?
C34 C2 C42 118.8(6) . . ?
C34 C2 H2 120.6 . . ?
C42 C2 H2 120.6 . . ?
C32 C65 H65A 108.6 . . ?
C32 C65 H65B 108.6 . . ?
C48 C65 C32 114.5(6) . . ?
C48 C65 H65A 108.6 . . ?
C48 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C48 C33 C43 115.0(6) . . ?
C48 C33 H33A 108.5 . . ?
C48 C33 H33B 108.5 . . ?
C43 C33 H33A 108.5 . . ?
C43 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C52 C67 H67A 108.6 . . ?
C52 C67 H67B 108.6 . . ?
C61 C67 C52 114.6(6) . . ?
C61 C67 H67A 108.6 . . ?
C61 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C21 C17 C11 119.0(6) . . ?
C21 C17 C19 119.4(7) . . ?
C19 C17 C11 119.6(7) . . ?
N3 C69 C32 117.8(5) . . ?
N3 C69 H69A 107.9 . . ?
N3 C69 H69B 107.9 . . ?
C32 C69 H69A 107.9 . . ?
C32 C69 H69B 107.9 . . ?
H69A C69 H69B 107.2 . . ?
C22 C35 H35 120.6 . . ?
C22 C35 C37 118.8(6) . . ?
C37 C35 H35 120.6 . . ?
C41 C71 H71A 108.9 . . ?
C41 C71 H71B 108.9 . . ?
C45 C71 C41 113.5(6) . . ?
C45 C71 H71A 108.9 . . ?
C45 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C50 C9 C11 120.9(6) . . ?
C50 C9 H9 119.6 . . ?
C11 C9 H9 119.6 . . ?
C46 C73 H73 119.7 . . ?
C11 C73 C46 120.7(6) . . ?
C11 C73 H73 119.7 . . ?
C38 C37 C42 123.1(6) . . ?
C35 C37 C38 117.2(6) . . ?
C35 C37 C42 117.6(6) . . ?
C54 C75 C74 121.0(6) . . ?
C54 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C20 C19 C17 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C17 C19 H19 119.9 . . ?
C23 C77 H77 121.0 . . ?
C23 C77 C5 118.0(7) . . ?
C5 C77 H77 121.0 . . ?
C72 C39 H39A 108.2 . . ?
C72 C39 H39B 108.2 . . ?
C43 C39 C72 116.2(6) . . ?
C43 C39 H39A 108.2 . . ?
C43 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C66 C79 C59 119.6(7) . . ?
C66 C79 H79 120.2 . . ?
C59 C79 H79 120.2 . . ?
C59 C5 C3 107.6(6) . . ?
C59 C5 C77 119.1(6) . . ?
C77 C5 C3 131.9(6) . . ?
N2 C81 C28 110.0(6) . . ?
C24 C81 N2 126.4(7) . . ?
C24 C81 C28 122.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl8 Cl10 C4 Cl8 131(4) 2_665 . . . ?
Cl8 Cl10 C4 Cl12 -89(4) 2_665 . . . ?
Cl10 Cl8 C4 Cl10 47(5) 3_565 . . . ?
Cl10 Cl8 C4 Cl12 -92(4) 3_565 . . . ?
N1 C18 C30 C82 -155.2(6) . . . . ?
N1 C36 C68 C49 -55.1(10) . . . . ?
N1 C46 C73 C11 165.3(6) . . . . ?
N2 C72 C39 C43 -55.3(9) . . . . ?
N3 C12 C40 C24 158.9(6) . . . . ?
N3 C12 C40 C56 0.3(7) . . . . ?
N3 C12 C53 C28 -152.1(6) . . . . ?
N3 C34 C56 C40 -8.0(7) . . . . ?
N3 C34 C56 C57 -173.5(5) . . . . ?
N3 C34 C2 C42 163.0(6) . . . . ?
N4 C58 C51 C74 165.6(6) . . . . ?
N4 C62 C82 C26 -0.6(6) . . . . ?
N4 C62 C82 C30 160.0(5) . . . . ?
N4 C62 C13 C10 -153.6(6) . . . . ?
N5 C59 C79 C66 166.5(6) . . . . ?
N5 C59 C5 C3 -9.3(7) . . . . ?
N5 C59 C5 C77 -177.8(6) . . . . ?
N6 C22 C27 C64 -174.9(6) . . . . ?
N6 C22 C27 C70 -7.6(7) . . . . ?
N6 C22 C35 C37 165.3(6) . . . . ?
N6 C47 C63 C3 -156.5(6) . . . . ?
C10 C16 C46 N1 -7.5(6) . . . . ?
C10 C16 C46 C73 160.1(5) . . . . ?
C10 C16 C50 C9 -156.1(6) . . . . ?
C10 C18 C30 C82 14.5(8) . . . . ?
C12 N3 C34 C56 8.3(7) . . . . ?
C12 N3 C34 C2 -158.4(6) . . . . ?
C12 N3 C69 C32 80.8(8) . . . . ?
C12 C40 C56 C34 4.6(7) . . . . ?
C12 C40 C56 C57 167.3(7) . . . . ?
C14 C52 C67 C61 -166.6(6) . . . . ?
C16 C10 C18 N1 0.7(6) . . . . ?
C16 C10 C18 C30 -170.8(5) . . . . ?
C16 C10 C13 C62 151.4(6) . . . . ?
C16 C46 C73 C11 -0.1(9) . . . . ?
C16 C50 C9 C11 -0.4(9) . . . . ?
C18 N1 C36 C68 81.3(8) . . . . ?
C18 N1 C46 C16 7.9(6) . . . . ?
C18 N1 C46 C73 -158.5(6) . . . . ?
C18 C10 C16 C46 4.0(6) . . . . ?
C18 C10 C16 C50 169.2(6) . . . . ?
C18 C10 C13 C62 -3.5(8) . . . . ?
C18 C30 C82 C26 150.7(6) . . . . ?
C18 C30 C82 C62 -5.2(8) . . . . ?
C20 C7 C31 N2 -176.1(5) . . . . ?
C20 C7 C31 C21 -6.6(9) . . . . ?
C22 N6 C76 C14 -58.3(8) . . . . ?
C22 N6 C47 C70 -2.7(7) . . . . ?
C22 N6 C47 C63 167.8(6) . . . . ?
C22 C35 C37 C38 10.0(9) . . . . ?
C22 C35 C37 C42 -154.2(6) . . . . ?
C24 C40 C56 C34 -151.6(7) . . . . ?
C24 C40 C56 C57 11.1(12) . . . . ?
C26 C54 C75 C74 2.1(9) . . . . ?
C26 C58 C51 C74 0.7(9) . . . . ?
C28 C7 C31 N2 -8.7(7) . . . . ?
C28 C7 C31 C21 160.8(6) . . . . ?
C34 N3 C12 C40 -5.2(7) . . . . ?
C34 N3 C12 C53 163.6(6) . . . . ?
C34 N3 C69 C32 -56.0(8) . . . . ?
C34 C56 C57 C60 5.8(9) . . . . ?
C36 N1 C18 C10 -152.3(5) . . . . ?
C36 N1 C18 C30 18.6(9) . . . . ?
C36 N1 C46 C16 154.5(5) . . . . ?
C36 N1 C46 C73 -12.0(9) . . . . ?
C36 C68 C49 C55 83.7(9) . . . . ?
C38 C64 C27 C22 5.6(9) . . . . ?
C38 C64 C27 C70 -157.5(7) . . . . ?
C40 C12 C53 C28 15.4(9) . . . . ?
C40 C24 C81 N2 -154.3(6) . . . . ?
C40 C24 C81 C28 13.1(9) . . . . ?
C40 C56 C57 C60 -155.2(7) . . . . ?
C42 C60 C57 C56 2.3(9) . . . . ?
C44 C80 C25 N5 -53.3(9) . . . . ?
C44 C61 C67 C52 172.2(6) . . . . ?
C46 N1 C18 C10 -5.2(6) . . . . ?
C46 N1 C18 C30 165.6(6) . . . . ?
C46 N1 C36 C68 -60.6(8) . . . . ?
C46 C16 C50 C9 7.5(8) . . . . ?
C50 C16 C46 N1 -175.0(5) . . . . ?
C50 C16 C46 C73 -7.4(8) . . . . ?
C52 C14 C76 N6 -61.4(8) . . . . ?
C54 C26 C58 N4 -176.4(5) . . . . ?
C54 C26 C58 C51 -9.1(9) . . . . ?
C54 C26 C82 C30 12.1(11) . . . . ?
C54 C26 C82 C62 170.8(6) . . . . ?
C56 C34 C2 C42 -2.2(9) . . . . ?
C58 N4 C62 C82 -4.7(6) . . . . ?
C58 N4 C62 C13 163.1(6) . . . . ?
C58 N4 C15 C41 -60.7(8) . . . . ?
C58 C26 C54 C75 7.6(9) . . . . ?
C58 C26 C82 C30 -153.1(6) . . . . ?
C58 C26 C82 C62 5.6(6) . . . . ?
C60 C42 C2 C34 10.0(8) . . . . ?
C60 C42 C37 C38 171.5(6) . . . . ?
C60 C42 C37 C35 -25.3(8) . . . . ?
C62 N4 C58 C26 8.6(7) . . . . ?
C62 N4 C58 C51 -157.6(6) . . . . ?
C62 N4 C15 C41 80.1(7) . . . . ?
C64 C38 C37 C42 152.7(6) . . . . ?
C64 C38 C37 C35 -10.5(9) . . . . ?
C66 C74 C51 C58 -154.2(6) . . . . ?
C66 C74 C75 C54 152.0(6) . . . . ?
C66 C23 C77 C5 1.9(10) . . . . ?
C68 C49 C55 C45 -162.0(6) . . . . ?
C70 C78 C29 N5 -155.3(6) . . . . ?
C70 C78 C29 C3 12.0(9) . . . . ?
C70 C47 C63 C3 12.9(9) . . . . ?
C72 N2 C31 C21 -7.2(10) . . . . ?
C72 N2 C31 C7 161.6(6) . . . . ?
C72 N2 C81 C24 11.5(10) . . . . ?
C72 N2 C81 C28 -157.2(6) . . . . ?
C74 C66 C23 C77 152.6(6) . . . . ?
C74 C66 C79 C59 -155.5(6) . . . . ?
C76 N6 C22 C27 149.4(6) . . . . ?
C76 N6 C22 C35 -19.3(9) . . . . ?
C76 N6 C47 C70 -145.4(6) . . . . ?
C76 N6 C47 C63 25.1(9) . . . . ?
C76 C14 C52 C67 90.7(7) . . . . ?
C78 C70 C47 N6 161.1(5) . . . . ?
C78 C70 C47 C63 -9.7(9) . . . . ?
C78 C70 C27 C22 -154.2(6) . . . . ?
C78 C70 C27 C64 10.2(12) . . . . ?
C80 C44 C61 C67 -161.8(6) . . . . ?
C82 C26 C54 C75 -155.9(7) . . . . ?
C82 C26 C58 N4 -8.8(7) . . . . ?
C82 C26 C58 C51 158.4(5) . . . . ?
C82 C62 C13 C10 12.8(8) . . . . ?
C21 C17 C19 C20 -9.9(10) . . . . ?
C11 C17 C19 C20 153.7(6) . . . . ?
C23 C66 C74 C51 -23.9(8) . . . . ?
C23 C66 C74 C75 173.5(6) . . . . ?
C23 C66 C79 C59 7.6(9) . . . . ?
C23 C77 C5 C3 -156.6(7) . . . . ?
C23 C77 C5 C59 8.6(9) . . . . ?
C47 N6 C22 C27 6.5(7) . . . . ?
C47 N6 C22 C35 -162.2(6) . . . . ?
C47 N6 C76 C14 78.9(8) . . . . ?
C47 C70 C78 C29 -2.9(9) . . . . ?
C47 C70 C27 C22 5.6(6) . . . . ?
C47 C70 C27 C64 170.0(7) . . . . ?
C25 N5 C29 C78 11.5(10) . . . . ?
C25 N5 C29 C3 -157.0(6) . . . . ?
C25 N5 C59 C79 -3.7(10) . . . . ?
C25 N5 C59 C5 161.7(6) . . . . ?
C51 C74 C75 C54 -10.5(9) . . . . ?
C13 C10 C16 C46 -153.4(6) . . . . ?
C13 C10 C16 C50 11.7(11) . . . . ?
C13 C10 C18 N1 160.9(5) . . . . ?
C13 C10 C18 C30 -10.6(9) . . . . ?
C13 C62 C82 C26 -169.3(5) . . . . ?
C13 C62 C82 C30 -8.7(9) . . . . ?
C53 C12 C40 C24 -10.7(10) . . . . ?
C53 C12 C40 C56 -169.3(6) . . . . ?
C53 C28 C7 C20 10.1(12) . . . . ?
C53 C28 C7 C31 -154.2(7) . . . . ?
C53 C28 C81 N2 160.8(6) . . . . ?
C53 C28 C81 C24 -8.5(10) . . . . ?
C27 C22 C35 C37 -2.1(9) . . . . ?
C27 C70 C78 C29 154.7(6) . . . . ?
C27 C70 C47 N6 -1.8(7) . . . . ?
C27 C70 C47 C63 -172.6(6) . . . . ?
C55 C45 C71 C41 -166.5(6) . . . . ?
C7 C20 C19 C17 1.6(10) . . . . ?
C7 C28 C53 C12 152.5(7) . . . . ?
C7 C28 C81 N2 -2.2(7) . . . . ?
C7 C28 C81 C24 -171.5(6) . . . . ?
C29 N5 C25 C80 81.3(8) . . . . ?
C29 N5 C59 C79 -156.4(7) . . . . ?
C29 N5 C59 C5 9.0(7) . . . . ?
C29 C3 C63 C47 -3.7(9) . . . . ?
C29 C3 C5 C59 6.1(7) . . . . ?
C29 C3 C5 C77 172.5(6) . . . . ?
C59 N5 C25 C80 -67.0(9) . . . . ?
C59 N5 C29 C78 163.4(6) . . . . ?
C59 N5 C29 C3 -5.1(7) . . . . ?
C15 N4 C58 C26 153.8(5) . . . . ?
C15 N4 C58 C51 -12.3(9) . . . . ?
C15 N4 C62 C82 -150.3(5) . . . . ?
C15 N4 C62 C13 17.4(9) . . . . ?
C15 C41 C71 C45 86.5(7) . . . . ?
C61 C44 C80 C25 83.2(8) . . . . ?
C31 N2 C72 C39 -65.6(9) . . . . ?
C31 N2 C81 C24 165.7(6) . . . . ?
C31 N2 C81 C28 -3.1(7) . . . . ?
C31 C21 C17 C11 -154.1(6) . . . . ?
C31 C21 C17 C19 9.7(9) . . . . ?
C63 C3 C29 N5 160.6(6) . . . . ?
C63 C3 C29 C78 -8.9(9) . . . . ?
C63 C3 C5 C59 -152.6(6) . . . . ?
C63 C3 C5 C77 13.8(11) . . . . ?
C2 C34 C56 C40 159.6(6) . . . . ?
C2 C34 C56 C57 -5.9(9) . . . . ?
C2 C42 C60 C57 -10.4(9) . . . . ?
C2 C42 C37 C38 -26.4(8) . . . . ?
C2 C42 C37 C35 136.8(6) . . . . ?
C65 C32 C69 N3 -57.0(8) . . . . ?
C65 C48 C33 C43 173.7(6) . . . . ?
C33 C48 C65 C32 -172.2(6) . . . . ?
C33 C43 C39 C72 86.2(8) . . . . ?
C17 C21 C31 N2 166.0(6) . . . . ?
C17 C21 C31 C7 -1.6(9) . . . . ?
C17 C11 C9 C50 155.5(6) . . . . ?
C17 C11 C73 C46 -155.4(6) . . . . ?
C69 N3 C12 C40 -147.0(6) . . . . ?
C69 N3 C12 C53 21.8(9) . . . . ?
C69 N3 C34 C56 149.7(6) . . . . ?
C69 N3 C34 C2 -17.0(9) . . . . ?
C69 C32 C65 C48 82.8(8) . . . . ?
C35 C22 C27 C64 -6.0(9) . . . . ?
C35 C22 C27 C70 161.4(6) . . . . ?
C71 C41 C15 N4 -57.3(8) . . . . ?
C71 C45 C55 C49 172.9(6) . . . . ?
C9 C11 C17 C21 -25.3(8) . . . . ?
C9 C11 C17 C19 171.0(6) . . . . ?
C9 C11 C73 C46 7.1(9) . . . . ?
C73 C11 C17 C21 136.9(6) . . . . ?
C73 C11 C17 C19 -26.8(8) . . . . ?
C73 C11 C9 C50 -6.9(9) . . . . ?
C37 C38 C64 C27 2.6(10) . . . . ?
C37 C42 C60 C57 151.8(6) . . . . ?
C37 C42 C2 C34 -152.8(6) . . . . ?
C75 C74 C51 C58 8.9(9) . . . . ?
C19 C20 C7 C28 -156.6(7) . . . . ?
C19 C20 C7 C31 6.4(9) . . . . ?
C39 C43 C33 C48 -157.2(6) . . . . ?
C79 C66 C74 C51 138.8(6) . . . . ?
C79 C66 C74 C75 -23.8(9) . . . . ?
C79 C66 C23 C77 -10.1(10) . . . . ?
C79 C59 C5 C3 157.4(6) . . . . ?
C79 C59 C5 C77 -11.1(9) . . . . ?
C5 C3 C29 N5 -0.6(7) . . . . ?
C5 C3 C29 C78 -170.0(6) . . . . ?
C5 C3 C63 C47 152.4(6) . . . . ?
C5 C59 C79 C66 2.8(10) . . . . ?
C81 N2 C72 C39 84.4(8) . . . . ?
C81 N2 C31 C21 -161.5(6) . . . . ?
C81 N2 C31 C7 7.3(7) . . . . ?
C81 C24 C40 C12 -3.8(9) . . . . ?
C81 C24 C40 C56 149.7(7) . . . . ?
C81 C28 C53 C12 -6.0(9) . . . . ?
C81 C28 C7 C20 171.0(7) . . . . ?
C81 C28 C7 C31 6.6(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
