# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga390
_database_code_depnum_ccdc_archive 'CCDC 2157422'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3.44(C H2 Cl2), C136 H156 N12 O12, 1.75(C H4 O)'
_chemical_formula_sum            'C141.19 H169.88 Cl6.88 N12 O13.75'
_chemical_formula_weight         2498.94
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9900(8)
_cell_length_b                   23.3144(17)
_cell_length_c                   24.9990(15)
_cell_angle_alpha                94.717(3)
_cell_angle_beta                 99.611(2)
_cell_angle_gamma                101.122(2)
_cell_volume                     7273.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1276 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.8448. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90200
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14321
_reflns_number_total             25299
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0157(18)
_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   1.569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1564
_refine_ls_number_reflns         25299
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1466
_refine_ls_restrained_S_all      1.581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4014
_refine_ls_wR_factor_ref         0.4423
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N10-N04Z
 1.3 with sigma of 0.01
 N10-C1 = N030-C1Z
 1.45 with sigma of 0.003
 C043-C0
 1.32 with sigma of 0.003
 N04Z-N04X
 1.32 with sigma of 0.01
 N0AA-N030
 1.32 with sigma of 0.003
 N10-C1C
 1.35 with sigma of 0.01
 N04X-N10
 2.14 with sigma of 0.01
 N030-C043
 1.35 with sigma of 0.003
 N046-N0AA
 1.35 with sigma of 0.003
 N030-N046
 2.14 with sigma of 0.01
 C1Y-C1C
 1.35 with sigma of 0.01
 C1M-C5
 2.55 with sigma of 0.01
 C9-C1M
 2.5 with sigma of 0.02
 C3-C10
 2.55 with sigma of 0.02
 C10-C14
 2.55 with sigma of 0.02
 C1W-C1V
 2.55 with sigma of 0.02
 C14-C3
 2.55 with sigma of 0.02
 C1T-C11
 2.55 with sigma of 0.02
 C1S-C1U
 2.55 with sigma of 0.02
 C8-C1T
 2.5 with sigma of 0.02
 C11-C8
 2.55 with sigma of 0.02
 C4-C1S
 2.5 with sigma of 0.02
 C1U-C4
 2.5 with sigma of 0.02
 C1K-C1J
 2.55 with sigma of 0.02
 C1H-C1I
 2.55 with sigma of 0.02
 C1I-C7
 2.5 with sigma of 0.02
 C1Q-C15
 2.55 with sigma of 0.02
 C13-C15
 2.5 with sigma of 0.02
 C1H-C7
 2.5 with sigma of 0.02
 C1J-C2
 2.5 with sigma of 0.02
 C2-C1K
 2.55 with sigma of 0.02
 C9-C5
 2.55 with sigma of 0.02
 N04X-C1Y
 1.32 with sigma of 0.02
 C0-N046
 1.35 with sigma of 0.01
 C1Z-C03P \\sim C1-C03P
 with sigma of 0.01
 C1M-C04D \\sim C16-C04D \\sim C1N-C04D \\sim C9-C04D \\sim C5-C04D \\sim
C1O-C04D
 with sigma of 0.02
 Cl1A-C2AA \\sim Cl3-C2AA \\sim Cl-C2AA
 with sigma of 0.01
 Cl04-C04N \\sim Cl0A-C04N \\sim Cl7-C04N
 with sigma of 0.01
 C1R-C03Z \\sim C13-C03Z \\sim C1Q-C03Z \\sim C12-C03Z \\sim C15-C03Z \\sim
C1P-C03Z
 with sigma of 0.02
 C10-C04F \\sim C1X-C04F \\sim C14-C04F \\sim C1V-C04F \\sim C1W-C04F \\sim
C3-C04F
 with sigma of 0.01
 C11-C044 \\sim C1U-C044 \\sim C1T-C044 \\sim C4-C044 \\sim C1S-C044 \\sim
C8-C044
 with sigma of 0.01
 C1I-C049 \\sim C6-C049 \\sim C1H-C049 \\sim C18-C049 \\sim C7-C049 \\sim
C1G-C049
 with sigma of 0.02
 C1J-C045 \\sim C17-C045 \\sim C2-C045 \\sim C1L-C045 \\sim C19-C045 \\sim
C1K-C045
 with sigma of 0.01
 C1Q-C03Z \\sim C12-C03Z \\sim C15-C03Z \\sim C1P-C03Z \\sim C13-C03Z \\sim
C1R-C03Z
 with sigma of 0.01
 C1E-C035 \\sim C0AA-C035 \\sim C1AA-C035 \\sim C1F-C035 \\sim C1D-C035 \\sim
C04Y-C035
 with sigma of 0.01
 Cl6-C00V \\sim Cl4-C00V
 with sigma of 0.01
 O042-C051 \\sim O029-C04C \\sim O04J-C04G
 with sigma of 0.01
 Cl00-C1B \\sim Cl1-C1B
 with sigma of 0.01
 Cl7-C04N \\sim Cl0A-C04N
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C1) = Uiso(C1Z) = Uiso(C03P) = Uiso(N10) = Uiso(N030)
Uiso(C1Z) = Uiso(C1)
Uiso(N030) = Uiso(N10)
Uiso(C1Y) = Uiso(C0)
Uiso(N10) = Uiso(C1C) = Uiso(C1Y)
Uiso(C043) = Uiso(C1C)
Uanis(Cl) = Uanis(Cl3) = Uanis(C2AA) = Uanis(Cl1A)
Uanis(C1B) = Uanis(C00V)
Uanis(C1B) = Uanis(Cl4) = Uanis(Cl6)
Uanis(Cl1) = Uanis(C00V) = Uanis(Cl00)
Uanis(Cl04) = Uanis(C04N) = Uanis(Cl0A) = Uanis(Cl7)
Uanis(C04F) = Uanis(C1V) = Uanis(C1X) = Uanis(C1W)
Uanis(C8) = Uanis(C044) = Uanis(C11) = Uanis(C1T)
Uanis(C04D) = Uanis(C16) = Uanis(C1O) = Uanis(C1N)
Uanis(C045) = Uanis(C19) = Uanis(C1L) = Uanis(C17)
Uanis(C1G) = Uanis(C6) = Uanis(C049) = Uanis(C18)
Uanis(C1R) = Uanis(C12) = Uanis(C03Z) = Uanis(C1P)
Uanis(C03W) = Uanis(C04F) = Uanis(C1V) = Uanis(C1X) = Uanis(C1W) = Uanis(C03I)
= Uanis(C03B) = Uanis(C02N) = Uanis(C038) = Uanis(C03T)
Uanis(O04J) = Uanis(C04G)
Uanis(C1F) = Uanis(C1AA) = Uanis(C1D)
4. Others
 Fixed Sof: Cl01(0.75) Cl02(0.66) Cl03(0.75) Cl04(0.63) Cl00(0.6) Cl1(0.6)
 Cl2(0.66) C00V(0.4) H00A(0.4) H00B(0.4) Cl4(0.4) O029(0.75) H029(0.75)
 N030(0.55) HA(0.55) HB(0.55) H03Y(0.45) HC(0.45) HE(0.55) HF(0.55) H3(0.45)
 HG(0.45) C0(0.55) C1(0.45) H1A(0.45) H1B(0.45) O042(0.5) H042(0.5) C043(0.55)
 H043(0.55) N046(0.55) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.45) H3A(0.45)
 H3B(0.45) H3C(0.45) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) Cl0A(0.38) C04C(0.75)
 H04H(0.75) H04I(0.75) H04J(0.75) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C04G(0.5)
 H04K(0.5) H04L(0.5) H04M(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C04I(0.66)
 H04Q(0.66) H04R(0.66) O04J(0.5) H04N(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
 C04N(0.63) H04D(0.38) H04E(0.38) H04F(0.25) H04G(0.25) C10(0.45) H10A(0.45)
 H10B(0.45) H10C(0.45) C04P(0.75) H04O(0.75) H04P(0.75) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) C14(0.45) H14A(0.45) H14B(0.45) H14C(0.45) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17(0.5)
 H17A(0.5) H17B(0.5) H17C(0.5) N04X(0.45) C04Y(0.5) H04A(0.5) H04B(0.5)
 H04C(0.5) N04Z(0.45) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C051(0.5)
 H05A(0.5) H05B(0.5) H05C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C1B(0.6)
 H1BA(0.6) H1BB(0.6) Cl6(0.4) N10(0.45) C1C(0.45) H1C(0.45) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1D(0.5) H1DA(0.5)
 H1DB(0.5) H1DC(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) H1EC(0.5) C1F(0.5) H1FA(0.5)
 H1FB(0.5) H1FC(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5) H1GC(0.5) C1H(0.5) H1HA(0.5)
 H1HB(0.5) H1HC(0.5) C1I(0.5) H1IA(0.5) H1IB(0.5) H1IC(0.5) C1J(0.5) H1JA(0.5)
 H1JB(0.5) H1JC(0.5) C1K(0.5) H1KA(0.5) H1KB(0.5) H1KC(0.5) C1L(0.5) H1LA(0.5)
 H1LB(0.5) H1LC(0.5) C1M(0.5) H1MA(0.5) H1MB(0.5) H1MC(0.5) C1N(0.5) H1NA(0.5)
 H1NB(0.5) H1NC(0.5) C1O(0.5) H1OA(0.5) H1OB(0.5) H1OC(0.5) C1P(0.5) H1PA(0.5)
 H1PB(0.5) H1PC(0.5) C1Q(0.5) H1QA(0.5) H1QB(0.5) H1QC(0.5) C1R(0.5) H1RA(0.5)
 H1RB(0.5) H1RC(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C1T(0.5) H1TA(0.5)
 H1TB(0.5) H1TC(0.5) C1U(0.5) H1UA(0.5) H1UB(0.5) H1UC(0.5) C1V(0.55)
 H1VA(0.55) H1VB(0.55) H1VC(0.55) C1W(0.55) H1WA(0.55) H1WB(0.55) H1WC(0.55)
 C1X(0.55) H1XA(0.55) H1XB(0.55) H1XC(0.55) C1Y(0.45) C1Z(0.55) H1ZA(0.55)
 H1ZB(0.55) Cl1A(0.4) Cl(0.2) C2AA(0.4) H2AC(0.2) H2AD(0.2) H2AA(0.2) H2AB(0.2)
 Cl3(0.2) Cl7(0.25) N0AA(0.55)
5.a Riding coordinates:
 O00D(H00D), O00H(H00H), O00J(H00J), O029(H029), O04J(H04N)
5.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C01G(H01A,H01B), C01N(H01C,H01D), C01W(H01E,H01F), C01Y(H01G,
 H01H), C02A(H02A,H02B), C02B(H02C,H02D), C02D(H02E,H02F), C02G(H02I,H02J),
 C02J(H02K,H02L), C02K(H02M,H02N), C02O(H02O,H02P), C02Q(H02R,H02S), C02T(H02U,
 H02V), C02Z(H02,H), C032(H03A,H03B), C036(H03C,H03D), C03D(H03F,H03G),
 C03F(H03H,H03I), C03L(H03P,H03Q), C03P(HA,HB), C03P(H03Y,HC), C03S(H1,HD),
 C03U(HE,HF), C03U(H3,HG), C1(H1A,H1B), C03Y(H4,HH), C04I(H04Q,H04R), C04N(H04D,
 H04E), C04N(H04F,H04G), C04P(H04O,H04P), C1B(H1BA,H1BB), C1Z(H1ZA,H1ZB),
 C2AA(H2AC,H2AD), C2AA(H2AA,H2AB)
5.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C1H(H1HA,H1HB,H1HC), C1I(H1IA,H1IB,H1IC), C1J(H1JA,H1JB,
 H1JC), C1Q(H1QA,H1QB,H1QC)
5.d Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C012(H012), C018(H018), C01M(H01M), C01R(H01R), C01S(H01S),
 C01U(H01U), C01V(H01V), C020(H020), C022(H022), C026(H026), C028(H028),
 C02E(H02G), C02F(H02H), C02P(H02Q), C02R(H02T), C02U(H02W), C02W(H02X),
 C02X(H02Y), C02Y(H02Z), C031(H031), C037(H037), C039(H039), C03C(H03E),
 C03G(H03J), C03I(H03N), C03K(H03O), C03M(H03R), C03Q(H03Z), C03R(H03),
 C03T(H2), C043(H043), C1C(H1C)
5.e Idealised Me refined as rotating group:
 C03H(H03K,H03L,H03M), C03N(H03S,H03T,H03U), C03O(H03V,H03W,H03X), C2(H2A,H2B,
 H2C), C4(H4A,H4B,H4C), C04C(H04H,H04I,H04J), C04G(H04K,H04L,H04M), C6(H6A,H6B,
 H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C04Y(H04A,H04B,H04C), C18(H18A,H18B,H18C), C051(H05A,H05B,H05C),
 C19(H19A,H19B,H19C), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,
 H1DC), C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1G(H1GA,H1GB,H1GC), C1K(H1KA,
 H1KB,H1KC), C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C1N(H1NA,H1NB,H1NC),
 C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC), C1R(H1RA,H1RB,H1RC), C1S(H1SA,H1SB,
 H1SC), C1T(H1TA,H1TB,H1TC), C1U(H1UA,H1UB,H1UC), C1V(H1VA,H1VB,H1VC), C1W(H1WA,
 H1WB,H1WC), C1X(H1XA,H1XB,H1XC)
5.f Idealised tetrahedral OH refined as rotating group:
 O009(H009), O042(H042)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.3368(2) -0.03985(12) 0.09761(13) 0.0815(8) Uani 0.75 1 d . . P . .
Cl02 Cl -0.0522(2) 0.18624(13) 0.63250(14) 0.0727(9) Uani 0.66 1 d . . P . .
Cl03 Cl 0.5619(3) 0.00279(14) 0.13800(16) 0.0985(10) Uani 0.75 1 d . . P . .
Cl04 Cl 0.1511(4) -0.13812(15) 0.52678(19) 0.1035(11) Uani 0.63 1 d D . P K .
Cl00 Cl 1.2578(4) 0.65657(18) 0.88752(16) 0.0900(7) Uani 0.6 1 d D . P A 2
O006 O 0.5017(3) 0.18989(15) 0.51121(15) 0.0393(9) Uani 1 1 d . . . . .
O007 O 0.4055(3) 0.29453(16) 0.62846(16) 0.0410(10) Uani 1 1 d . . . . .
Cl1 Cl 1.2065(4) 0.6962(2) 0.78299(17) 0.0900(7) Uani 0.6 1 d D . P A 2
O009 O 0.9927(3) 0.49987(17) 0.72337(17) 0.0465(10) Uani 1 1 d . . . . .
H009 H 1.044454 0.482993 0.724496 0.070 Uiso 1 1 calc R U . . .
O00A O 0.3537(3) 0.13706(16) 0.26914(16) 0.0448(10) Uani 1 1 d . . . . .
O00B O 0.8610(3) 0.49247(17) 0.80661(18) 0.0508(11) Uani 1 1 d . . . . .
Cl2 Cl 0.0676(4) 0.09624(16) 0.6140(2) 0.1155(14) Uani 0.66 1 d . . P . .
O00D O 0.2390(3) 0.02108(17) 0.26125(17) 0.0486(10) Uani 1 1 d . . . . .
H00D H 0.254179 0.057391 0.258984 0.073 Uiso 1 1 d R U . . .
O00E O 0.4189(4) 0.36520(16) 0.50405(17) 0.0503(11) Uani 1 1 d . . . . .
O00F O 0.7063(3) 0.36448(17) 0.57364(19) 0.0524(11) Uani 1 1 d . . . . .
O00G O 0.3526(3) -0.04458(16) 0.33672(17) 0.0469(10) Uani 1 1 d . . . . .
O00H O 0.4915(3) 0.06709(18) 0.31996(17) 0.0480(10) Uani 1 1 d . . . . .
H00H H 0.467785 0.096297 0.309860 0.072 Uiso 1 1 d R U . . .
O00I O 1.1517(3) 0.43825(17) 0.75090(18) 0.0514(11) Uani 1 1 d . . . . .
O00J O 1.0537(4) 0.45655(19) 0.84672(18) 0.0589(12) Uani 1 1 d . . . . .
H00J H 0.994817 0.467024 0.841416 0.088 Uiso 1 1 d R U . . .
N00L N 0.3078(4) 0.2520(2) 0.36373(19) 0.0407(12) Uani 1 1 d . . . . .
N00M N 0.3358(4) 0.0049(2) 0.4473(2) 0.0447(12) Uani 1 1 d . . . . .
N00N N 0.2729(5) 0.2906(2) 0.3321(2) 0.0549(14) Uani 1 1 d . . . . .
N00O N 0.2893(4) 0.3414(2) 0.3632(2) 0.0481(13) Uani 1 1 d . . . . .
N00Q N 0.3627(5) 0.0068(2) 0.5006(2) 0.0587(15) Uani 1 1 d . . . . .
N00R N 0.4326(5) 0.0551(2) 0.5193(2) 0.0558(15) Uani 1 1 d . . . . .
N00S N 0.4546(5) 0.3527(3) 0.7705(2) 0.0612(15) Uani 1 1 d . . . . .
N00T N 0.6162(5) 0.3816(2) 0.7598(3) 0.0622(16) Uani 1 1 d . . . . .
C00U C 0.5595(4) 0.2061(2) 0.5649(2) 0.0349(13) Uani 1 1 d . . . . .
C00V C 1.182(2) 0.6669(6) 0.7954(10) 0.0900(7) Uani 0.4 1 d D . P B 1
H00A H 1.105852 0.663818 0.778827 0.108 Uiso 0.4 1 calc R U P B 1
H00B H 1.216239 0.650095 0.767142 0.108 Uiso 0.4 1 calc R U P B 1
C00W C 0.3890(5) 0.0535(3) 0.4304(3) 0.0474(15) Uani 1 1 d . . . . .
H00W H 0.384308 0.063305 0.394028 0.057 Uiso 1 1 calc R U . . .
C00X C 0.3263(5) 0.2673(3) 0.5843(2) 0.0417(14) Uani 1 1 d . . . . .
C00Y C 0.4503(5) 0.0855(2) 0.4761(3) 0.0434(15) Uani 1 1 d . . . . .
C00Z C 1.0125(5) 0.5493(2) 0.6981(2) 0.0376(13) Uani 1 1 d . . . . .
C010 C 0.3335(5) 0.3348(3) 0.4139(3) 0.0430(14) Uani 1 1 d . . . . .
C011 C 0.6754(5) 0.2965(3) 0.4935(3) 0.0466(15) Uani 1 1 d . . . . .
C012 C 1.3439(5) 0.5707(3) 0.7369(3) 0.0426(14) Uani 1 1 d . . . . .
H012 H 1.356054 0.597481 0.710802 0.051 Uiso 1 1 calc R U . . .
C013 C 0.5057(5) 0.1962(2) 0.6074(2) 0.0399(14) Uani 1 1 d . . . . .
C014 C 0.8774(5) 0.5924(3) 0.7866(3) 0.0449(15) Uani 1 1 d . . . . .
C015 C 0.6672(5) 0.2338(2) 0.5735(3) 0.0399(14) Uani 1 1 d . . . . .
C016 C 0.3178(5) 0.2072(3) 0.5681(2) 0.0432(14) Uani 1 1 d . . . . .
C017 C 1.2559(5) 0.5255(2) 0.7242(2) 0.0395(14) Uani 1 1 d . . . . .
C018 C 1.1175(5) 0.6132(3) 0.6480(2) 0.0445(15) Uani 1 1 d . . . . .
H018 H 1.176745 0.621510 0.630105 0.053 Uiso 1 1 calc R U . . .
C019 C 0.6302(5) 0.1109(2) 0.2748(3) 0.0478(16) Uani 1 1 d . . . . .
C01A C 0.2985(5) -0.1076(2) 0.2526(3) 0.0437(15) Uani 1 1 d . . . . .
C01B C 0.6726(5) 0.3517(3) 0.5179(3) 0.0476(15) Uani 1 1 d . . . . .
C01C C 0.3801(5) -0.0759(2) 0.2942(2) 0.0387(14) Uani 1 1 d . . . . .
C01E C 0.3816(5) 0.1335(2) 0.2173(3) 0.0434(15) Uani 1 1 d . . . . .
C01F C 1.1016(5) 0.5624(3) 0.6719(2) 0.0428(14) Uani 1 1 d . . . . .
C01G C 0.3259(5) -0.0795(2) 0.3801(3) 0.0454(15) Uani 1 1 d . . . . .
H01A H 0.391935 -0.085544 0.403045 0.054 Uiso 1 1 calc R U . . .
H01B H 0.281570 -0.118532 0.364166 0.054 Uiso 1 1 calc R U . . .
C01H C 0.8905(5) 0.5529(2) 0.8245(3) 0.0445(15) Uani 1 1 d . . . . .
C01I C 1.0508(5) 0.6533(3) 0.6487(2) 0.0424(14) Uani 1 1 d . . . . .
C01J C 0.4634(5) 0.3344(3) 0.7180(3) 0.0466(15) Uani 1 1 d . . . . .
C01K C 1.2381(5) 0.4866(2) 0.7629(3) 0.0420(14) Uani 1 1 d . . . . .
C01L C 0.5831(5) 0.0659(3) 0.3016(3) 0.0469(15) Uani 1 1 d . . . . .
C01M C 0.3453(5) 0.2782(3) 0.4152(3) 0.0471(15) Uani 1 1 d . . . . .
H01M H 0.373901 0.260896 0.445877 0.056 Uiso 1 1 calc R U . . .
C01N C 0.7237(5) 0.2523(3) 0.5264(3) 0.0526(17) Uani 1 1 d . . . . .
H01C H 0.799686 0.269830 0.541601 0.063 Uiso 1 1 calc R U . . .
H01D H 0.721171 0.216667 0.501349 0.063 Uiso 1 1 calc R U . . .
C01O C 0.1798(5) -0.0069(3) 0.2120(3) 0.0443(15) Uani 1 1 d . . . . .
C01P C 0.9421(4) 0.5871(2) 0.6981(2) 0.0374(13) Uani 1 1 d . . . . .
N01Q N 0.5522(6) 0.3828(3) 0.7961(3) 0.0745(18) Uani 1 1 d . . . . .
C01R C 0.5660(6) 0.2101(2) 0.6605(3) 0.0485(16) Uani 1 1 d . . . . .
H01R H 0.531324 0.203625 0.690723 0.058 Uiso 1 1 calc R U . . .
C01S C 0.6745(6) 0.2330(3) 0.6699(3) 0.0532(17) Uani 1 1 d . . . . .
H01S H 0.715011 0.239980 0.706009 0.064 Uiso 1 1 calc R U . . .
C01T C 0.6337(5) 0.3937(3) 0.4879(3) 0.0526(16) Uani 1 1 d . . . . .
C01U C 0.7234(5) 0.2457(2) 0.6257(3) 0.0474(16) Uani 1 1 d . . . . .
H01U H 0.797449 0.263025 0.631909 0.057 Uiso 1 1 calc R U . . .
C01V C 0.9025(5) 0.6521(3) 0.8058(3) 0.0536(17) Uani 1 1 d . . . . .
H01V H 0.892084 0.679901 0.780704 0.064 Uiso 1 1 calc R U . . .
C01W C 0.3891(5) 0.1715(2) 0.5979(2) 0.0424(14) Uani 1 1 d . . . . .
H01E H 0.368283 0.166069 0.633726 0.051 Uiso 1 1 calc R U . . .
H01F H 0.375139 0.132042 0.576832 0.051 Uiso 1 1 calc R U . . .
C01X C 1.4160(5) 0.5794(3) 0.7858(3) 0.0460(15) Uani 1 1 d . . . . .
C01Y C 0.3412(6) 0.1951(2) 0.2865(3) 0.0493(16) Uani 1 1 d . . . . .
H01G H 0.287578 0.207349 0.259234 0.059 Uiso 1 1 calc R U . . .
H01H H 0.409904 0.223723 0.290468 0.059 Uiso 1 1 calc R U . . .
Cl4 Cl 1.2397(5) 0.7389(3) 0.8114(2) 0.0900(7) Uani 0.4 1 d D . P B 1
C020 C 0.9619(5) 0.6380(3) 0.6738(3) 0.0478(15) Uani 1 1 d . . . . .
H020 H 0.913661 0.663836 0.674144 0.057 Uiso 1 1 calc R U . . .
C021 C 0.1456(5) -0.0686(3) 0.2060(3) 0.0504(16) Uani 1 1 d . . . . .
C022 C 0.7248(5) 0.1080(3) 0.2574(3) 0.0609(19) Uani 1 1 d . . . . .
H022 H 0.757730 0.140037 0.240692 0.073 Uiso 1 1 calc R U . . .
C023 C 0.6295(5) 0.0171(3) 0.3089(3) 0.0512(16) Uani 1 1 d . . . . .
C024 C 0.3017(5) 0.1145(3) 0.1713(3) 0.0473(15) Uani 1 1 d . . . . .
C025 C 0.4865(5) -0.0738(3) 0.2915(3) 0.0459(15) Uani 1 1 d . . . . .
C026 C 0.2397(5) 0.1805(3) 0.5234(3) 0.0549(17) Uani 1 1 d . . . . .
H026 H 0.232359 0.139968 0.511461 0.066 Uiso 1 1 calc R U . . .
C027 C 0.4495(6) 0.4067(3) 0.5507(3) 0.0500(17) Uani 1 1 d . . . . .
C028 C 0.3270(6) -0.1391(3) 0.2096(3) 0.0521(17) Uani 1 1 d . . . . .
H028 H 0.272147 -0.160281 0.180869 0.062 Uiso 1 1 calc R U . . .
O029 O 0.2825(5) 0.3028(3) 0.8166(3) 0.0673(18) Uani 0.75 1 d D . P . .
H029 H 0.341924 0.316364 0.808535 0.101 Uiso 0.75 1 d R U P . .
C02A C 0.3706(5) 0.2974(3) 0.6791(2) 0.0433(14) Uani 1 1 d . . . . .
H02A H 0.351795 0.257672 0.690496 0.052 Uiso 1 1 calc R U . . .
H02B H 0.307579 0.315793 0.676749 0.052 Uiso 1 1 calc R U . . .
C02B C 0.3049(5) 0.1931(2) 0.3404(3) 0.0460(15) Uani 1 1 d . . . . .
H02C H 0.231349 0.169323 0.335125 0.055 Uiso 1 1 calc R U . . .
H02D H 0.352303 0.174467 0.365525 0.055 Uiso 1 1 calc R U . . .
C02C C 0.1501(5) 0.0255(3) 0.1696(3) 0.0474(15) Uani 1 1 d . . . . .
C02D C 1.1773(5) 0.5199(3) 0.6715(3) 0.0487(16) Uani 1 1 d . . . . .
H02E H 1.134528 0.479079 0.663961 0.058 Uiso 1 1 calc R U . . .
H02F H 1.217194 0.526879 0.641439 0.058 Uiso 1 1 calc R U . . .
C02E C 0.6418(5) 0.2838(3) 0.4378(3) 0.0534(17) Uani 1 1 d . . . . .
H02G H 0.642370 0.245991 0.420646 0.064 Uiso 1 1 calc R U . . .
C02F C 1.3908(5) 0.5406(3) 0.8245(3) 0.0504(16) Uani 1 1 d . . . . .
H02H H 1.436745 0.546467 0.859207 0.060 Uiso 1 1 calc R U . . .
C02G C 0.2654(5) -0.0472(3) 0.4143(3) 0.0503(16) Uani 1 1 d . . . . .
H02I H 0.206972 -0.034947 0.390110 0.060 Uiso 1 1 calc R U . . .
H02J H 0.232998 -0.073788 0.438620 0.060 Uiso 1 1 calc R U . . .
C02H C 0.4888(5) 0.1492(3) 0.2148(3) 0.0502(16) Uani 1 1 d . . . . .
C02I C 0.5469(6) 0.4458(3) 0.5586(3) 0.0526(17) Uani 1 1 d . . . . .
C02J C 0.5303(5) 0.1418(2) 0.4819(2) 0.0433(14) Uani 1 1 d . . . . .
H02K H 0.599925 0.135980 0.501157 0.052 Uiso 1 1 calc R U . . .
H02L H 0.539226 0.151996 0.445092 0.052 Uiso 1 1 calc R U . . .
C02K C 0.8462(5) 0.5744(3) 0.7262(2) 0.0454(15) Uani 1 1 d . . . . .
H02M H 0.791990 0.596038 0.710591 0.055 Uiso 1 1 calc R U . . .
H02N H 0.813839 0.531833 0.719252 0.055 Uiso 1 1 calc R U . . .
C02L C 0.2607(6) 0.3000(3) 0.5578(3) 0.0542(17) Uani 1 1 d . . . . .
C02M C 1.3025(5) 0.4944(3) 0.8145(3) 0.0465(15) Uani 1 1 d . . . . .
C02N C 1.1203(7) 0.4907(4) 0.8915(3) 0.0723(9) Uani 1 1 d . . . . .
C02O C 0.3611(6) 0.3850(3) 0.4575(3) 0.0554(17) Uani 1 1 d . . . . .
H02O H 0.405947 0.419384 0.445907 0.066 Uiso 1 1 calc R U . . .
H02P H 0.295692 0.396351 0.466224 0.066 Uiso 1 1 calc R U . . .
C02P C 0.5630(5) 0.3529(2) 0.7112(3) 0.0484(16) Uani 1 1 d . . . . .
H02Q H 0.590853 0.347082 0.678889 0.058 Uiso 1 1 calc R U . . .
C02Q C 0.7473(6) 0.4701(3) 0.7992(3) 0.0599(18) Uani 1 1 d . . . . .
H02R H 0.707788 0.492599 0.774197 0.072 Uiso 1 1 calc R U . . .
H02S H 0.722777 0.472369 0.834596 0.072 Uiso 1 1 calc R U . . .
C02R C 0.1840(6) 0.2714(4) 0.5134(3) 0.066(2) Uani 1 1 d . . . . .
H02T H 0.138024 0.293038 0.494222 0.079 Uiso 1 1 calc R U . . .
C02S C 0.3806(6) 0.4053(3) 0.5870(3) 0.0526(17) Uani 1 1 d . . . . .
C02T C 0.1869(5) 0.0917(3) 0.1758(3) 0.0515(16) Uani 1 1 d . . . . .
H02U H 0.140551 0.107360 0.147548 0.062 Uiso 1 1 calc R U . . .
H02V H 0.175990 0.107754 0.211870 0.062 Uiso 1 1 calc R U . . .
C02U C 0.1725(6) 0.2122(3) 0.4961(3) 0.0638(19) Uani 1 1 d . . . . .
H02W H 0.118819 0.193510 0.465774 0.077 Uiso 1 1 calc R U . . .
C02V C 1.0749(5) 0.7098(3) 0.6223(3) 0.0579(18) Uani 1 1 d . . . . .
C02W C 0.6035(6) 0.3800(3) 0.4311(3) 0.0576(18) Uani 1 1 d . . . . .
H02X H 0.580654 0.408742 0.409853 0.069 Uiso 1 1 calc R U . . .
C02X C 0.0861(6) -0.0045(3) 0.1229(3) 0.0577(18) Uani 1 1 d . . . . .
H02Y H 0.065223 0.017328 0.093985 0.069 Uiso 1 1 calc R U . . .
C02Y C 0.7256(6) 0.0160(3) 0.2905(3) 0.0619(19) Uani 1 1 d . . . . .
H02Z H 0.758967 -0.016262 0.296867 0.074 Uiso 1 1 calc R U . . .
C02Z C 0.5778(5) 0.1631(3) 0.2646(3) 0.0542(17) Uani 1 1 d . . . . .
H02 H 0.548425 0.174354 0.297065 0.065 Uiso 1 1 calc R U . . .
H H 0.632445 0.197043 0.259358 0.065 Uiso 1 1 calc R U . . .
N030 N 1.0203(7) 0.3471(4) 0.6467(2) 0.0596(11) Uiso 0.55 1 d D . P C 2
C031 C 0.6062(6) 0.3261(3) 0.4052(3) 0.0592(18) Uani 1 1 d . . . . .
H031 H 0.584855 0.317234 0.366695 0.071 Uiso 1 1 calc R U . . .
C032 C 0.2708(6) 0.3653(3) 0.5761(3) 0.0585(18) Uani 1 1 d . . . . .
H03A H 0.224833 0.381039 0.547677 0.070 Uiso 1 1 calc R U . . .
H03B H 0.240823 0.368398 0.609839 0.070 Uiso 1 1 calc R U . . .
C033 C 0.9346(6) 0.5700(3) 0.8792(3) 0.0538(17) Uani 1 1 d . . . . .
C034 C 0.4329(7) -0.1407(3) 0.2071(3) 0.0575(19) Uani 1 1 d . . . . .
C035 C 1.5164(5) 0.6282(3) 0.7995(2) 0.0527(17) Uani 1 1 d D . . . .
C036 C 0.1831(5) -0.1041(3) 0.2509(3) 0.0530(16) Uani 1 1 d . . . . .
H03C H 0.175059 -0.085552 0.286567 0.064 Uiso 1 1 calc R U . . .
H03D H 0.138135 -0.144390 0.244286 0.064 Uiso 1 1 calc R U . . .
C037 C 0.5114(6) -0.1065(3) 0.2488(3) 0.0550(18) Uani 1 1 d . . . . .
H037 H 0.584329 -0.105866 0.247666 0.066 Uiso 1 1 calc R U . . .
C038 C 1.2284(7) 0.4906(4) 0.9000(3) 0.0723(9) Uani 1 1 d . . . . .
C039 C 0.0820(6) -0.0959(3) 0.1585(3) 0.0625(19) Uani 1 1 d . . . . .
H039 H 0.058256 -0.137439 0.154277 0.075 Uiso 1 1 calc R U . . .
C03A C 0.7740(6) 0.0605(3) 0.2632(3) 0.063(2) Uani 1 1 d . . . . .
C03B C 1.0770(7) 0.5239(4) 0.9276(3) 0.0723(9) Uani 1 1 d . . . . .
C03C C 0.9595(6) 0.6315(3) 0.8964(3) 0.063(2) Uani 1 1 d . . . . .
H03E H 0.988724 0.644827 0.933752 0.075 Uiso 1 1 calc R U . . .
C03D C 0.6188(6) 0.4513(3) 0.5160(3) 0.0608(19) Uani 1 1 d . . . . .
H03F H 0.588942 0.473853 0.487565 0.073 Uiso 1 1 calc R U . . .
H03G H 0.689997 0.474663 0.533925 0.073 Uiso 1 1 calc R U . . .
C03E C 0.9431(6) 0.6724(3) 0.8614(3) 0.064(2) Uani 1 1 d . . . . .
C03F C 1.2749(6) 0.4580(3) 0.8584(3) 0.065(2) Uani 1 1 d . . . . .
H03H H 1.340036 0.446519 0.877084 0.077 Uiso 1 1 calc R U . . .
H03I H 1.222690 0.421554 0.841856 0.077 Uiso 1 1 calc R U . . .
C03G C 0.5773(7) 0.4831(3) 0.6077(3) 0.066(2) Uani 1 1 d . . . . .
H03J H 0.645159 0.509268 0.615488 0.079 Uiso 1 1 calc R U . . .
C03H C 1.0760(6) 0.6937(4) 0.5612(3) 0.072(2) Uani 1 1 d . . . . .
H03K H 1.129592 0.669896 0.557799 0.108 Uiso 1 1 calc R U . . .
H03L H 1.093768 0.729827 0.544173 0.108 Uiso 1 1 calc R U . . .
H03M H 1.005436 0.671202 0.542880 0.108 Uiso 1 1 calc R U . . .
C03I C 1.1474(7) 0.5560(4) 0.9729(3) 0.0723(9) Uani 1 1 d . . . . .
H03N H 1.119842 0.578867 0.998052 0.087 Uiso 1 1 calc R U . . .
C03J C 0.0503(7) -0.0644(4) 0.1154(3) 0.071(2) Uani 1 1 d . . . . .
C03K C 0.3318(6) 0.1177(4) 0.1221(3) 0.068(2) Uani 1 1 d . . . . .
H03O H 0.278200 0.104894 0.090307 0.081 Uiso 1 1 calc R U . . .
C03L C 0.5756(5) -0.0339(3) 0.3344(3) 0.0586(18) Uani 1 1 d . . . . .
H03P H 0.545037 -0.019140 0.365154 0.070 Uiso 1 1 calc R U . . .
H03Q H 0.628596 -0.056825 0.348882 0.070 Uiso 1 1 calc R U . . .
C03M C 0.5141(7) 0.1511(3) 0.1620(3) 0.071(2) Uani 1 1 d . . . . .
H03R H 0.587023 0.161322 0.158708 0.085 Uiso 1 1 calc R U . . .
C03N C 1.1810(6) 0.7478(3) 0.6515(3) 0.068(2) Uani 1 1 d . . . . .
H03S H 1.174528 0.762799 0.688280 0.102 Uiso 1 1 calc R U . . .
H03T H 1.200847 0.780985 0.630914 0.102 Uiso 1 1 calc R U . . .
H03U H 1.236120 0.724283 0.653986 0.102 Uiso 1 1 calc R U . . .
C03O C 0.9872(6) 0.7467(3) 0.6268(3) 0.071(2) Uani 1 1 d . . . . .
H03V H 0.917125 0.723004 0.609179 0.107 Uiso 1 1 calc R U . . .
H03W H 1.002909 0.782162 0.608528 0.107 Uiso 1 1 calc R U . . .
H03X H 0.986867 0.758067 0.665342 0.107 Uiso 1 1 calc R U . . .
C03P C 1.1824(6) 0.3873(3) 0.7268(3) 0.0596(11) Uiso 1 1 d D . . . .
HA H 1.226011 0.370856 0.755623 0.072 Uiso 0.55 1 calc R U P D 2
HB H 1.227185 0.399486 0.699631 0.072 Uiso 0.55 1 calc R U P D 2
H03Y H 1.244293 0.377856 0.750654 0.072 Uiso 0.45 1 calc R U P E 1
HC H 1.200660 0.393579 0.690533 0.072 Uiso 0.45 1 calc R U P E 1
C03Q C 0.4115(8) 0.4446(3) 0.6351(3) 0.069(2) Uani 1 1 d . . . . .
H03Z H 0.364769 0.445109 0.660529 0.083 Uiso 1 1 calc R U . . .
C03R C 0.5097(7) 0.4826(3) 0.6453(3) 0.068(2) Uani 1 1 d . . . . .
H03 H 0.531450 0.508597 0.678355 0.082 Uiso 1 1 calc R U . . .
C03S C 0.9620(6) 0.5271(3) 0.9191(3) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.943969 0.539310 0.954684 0.080 Uiso 1 1 calc R U . . .
HD H 0.917886 0.487461 0.905246 0.080 Uiso 1 1 calc R U . . .
C03T C 1.2928(7) 0.5248(4) 0.9467(3) 0.0723(9) Uani 1 1 d . . . . .
H2 H 1.367251 0.525699 0.952962 0.087 Uiso 1 1 calc R U . . .
C03U C 0.8011(6) 0.4091(3) 0.5923(3) 0.070(2) Uiso 1 1 d . . . . .
HE H 0.788016 0.436690 0.621460 0.084 Uiso 0.55 1 calc R U P F 2
HF H 0.816572 0.431610 0.561695 0.084 Uiso 0.55 1 calc R U P F 2
H3 H 0.782551 0.445148 0.608318 0.084 Uiso 0.45 1 calc R U P G 1
HG H 0.836897 0.418982 0.561306 0.084 Uiso 0.45 1 calc R U P G 1
C0 C 0.8962(10) 0.3852(6) 0.6139(4) 0.0596(11) Uiso 0.55 1 d D . P C 2
C03W C 1.2541(7) 0.5565(4) 0.9832(3) 0.0723(9) Uani 1 1 d . . . . .
C1 C 1.0798(8) 0.3373(5) 0.7217(6) 0.0596(11) Uiso 0.45 1 d D . P C 1
H1A H 1.094000 0.299000 0.708222 0.072 Uiso 0.45 1 calc R U P C 1
H1B H 1.058687 0.334069 0.757783 0.072 Uiso 0.45 1 calc R U P C 1
C03Y C 0.7312(6) 0.4081(3) 0.7752(4) 0.080(3) Uani 1 1 d . . . . .
H4 H 0.764688 0.406405 0.742526 0.096 Uiso 1 1 calc R U . . .
HH H 0.765832 0.385502 0.802096 0.096 Uiso 1 1 calc R U . . .
C03Z C 0.8756(6) 0.0590(3) 0.2426(4) 0.081(2) Uani 1 1 d D . . . .
C040 C 0.4369(7) 0.1388(4) 0.1150(4) 0.073(2) Uani 1 1 d . . . . .
O042 O 0.1917(8) 0.2092(4) 0.7423(4) 0.071(3) Uani 0.5 1 d D . P . .
H042 H 0.229817 0.235972 0.765913 0.107 Uiso 0.5 1 calc R U P . .
C043 C 0.9398(8) 0.3709(5) 0.6612(4) 0.0596(11) Uiso 0.55 1 d D . P C 2
H043 H 0.920163 0.375905 0.695964 0.072 Uiso 0.55 1 calc R U P C 2
C044 C 0.9620(6) 0.7391(3) 0.8813(3) 0.089(2) Uani 1 1 d D . . . .
C045 C 0.4602(7) -0.1802(3) 0.1626(3) 0.082(2) Uani 1 1 d D . . . .
N046 N 0.9568(9) 0.3743(5) 0.5756(4) 0.092(4) Uiso 0.55 1 d D . P C 2
C2 C 0.4414(15) -0.2434(6) 0.1780(9) 0.093(8) Uiso 0.5 1 d D . P H 2
H2A H 0.364492 -0.259481 0.172874 0.140 Uiso 0.5 1 calc R U P H 2
H2B H 0.474246 -0.243044 0.216278 0.140 Uiso 0.5 1 calc R U P H 2
H2C H 0.473491 -0.267874 0.154566 0.140 Uiso 0.5 1 calc R U P H 2
C3 C 1.280(2) 0.6336(9) 1.0683(12) 0.105(9) Uiso 0.45 1 d D . P I 2
H3A H 1.215680 0.609808 1.077354 0.157 Uiso 0.45 1 calc R U P I 2
H3B H 1.330126 0.651054 1.102098 0.157 Uiso 0.45 1 calc R U P I 2
H3C H 1.260299 0.665015 1.047566 0.157 Uiso 0.45 1 calc R U P I 2
C049 C -0.0231(8) -0.0962(4) 0.0613(3) 0.101(3) Uani 1 1 d D . . . .
C4 C 0.8721(12) 0.7487(11) 0.9116(7) 0.101(7) Uiso 0.5 1 d D . P J 2
H4A H 0.865796 0.790003 0.912503 0.151 Uiso 0.5 1 calc R U P J 2
H4B H 0.888525 0.739018 0.949097 0.151 Uiso 0.5 1 calc R U P J 2
H4C H 0.804538 0.723306 0.892673 0.151 Uiso 0.5 1 calc R U P J 2
Cl0A Cl 0.0482(6) -0.0548(3) 0.5683(3) 0.1035(11) Uani 0.38 1 d D . P K 1
C04C C 0.2975(10) 0.2997(5) 0.8726(4) 0.084(4) Uani 0.75 1 d D . P . .
H04H H 0.324551 0.264322 0.880740 0.126 Uiso 0.75 1 calc R U P . .
H04I H 0.229375 0.298009 0.884966 0.126 Uiso 0.75 1 calc R U P . .
H04J H 0.349305 0.334664 0.891667 0.126 Uiso 0.75 1 calc R U P . .
C04D C 0.4633(7) 0.1457(3) 0.0577(3) 0.090(2) Uani 1 1 d D . . . .
C5 C 0.435(2) 0.0837(8) 0.0264(17) 0.185(17) Uiso 0.5 1 d D . P L 2
H5A H 0.360695 0.065519 0.027355 0.278 Uiso 0.5 1 calc R U P L 2
H5B H 0.443370 0.086123 -0.011625 0.278 Uiso 0.5 1 calc R U P L 2
H5C H 0.482446 0.059698 0.043471 0.278 Uiso 0.5 1 calc R U P L 2
C04F C 1.3329(6) 0.5943(3) 1.0337(3) 0.0723(9) Uani 1 1 d D . . . .
C04G C 0.9165(14) 0.2862(6) 0.8296(8) 0.090(3) Uani 0.5 1 d D . P . .
H04K H 0.856614 0.258882 0.805600 0.136 Uiso 0.5 1 calc R U P . .
H04L H 0.897932 0.293971 0.865509 0.136 Uiso 0.5 1 calc R U P . .
H04M H 0.979850 0.268854 0.833546 0.136 Uiso 0.5 1 calc R U P . .
C6 C 0.0314(19) -0.0817(10) 0.0124(7) 0.101(3) Uani 0.5 1 d D . P M 1
H6A H 0.059327 -0.039168 0.015364 0.151 Uiso 0.5 1 calc R U P M 1
H6B H -0.020711 -0.094335 -0.021729 0.151 Uiso 0.5 1 calc R U P M 1
H6C H 0.090316 -0.102389 0.012331 0.151 Uiso 0.5 1 calc R U P M 1
C04I C 0.0703(8) 0.1720(4) 0.6202(5) 0.059(3) Uani 0.66 1 d . . P . .
H04Q H 0.085679 0.187903 0.586173 0.071 Uiso 0.66 1 calc R U P . .
H04R H 0.128169 0.192231 0.650639 0.071 Uiso 0.66 1 calc R U P . .
O04J O 0.9380(9) 0.3396(5) 0.8065(5) 0.090(3) Uani 0.5 1 d D . P . .
H04N H 0.977443 0.369453 0.822080 0.136 Uiso 0.5 1 d R U P . .
C7 C -0.0801(18) -0.1598(7) 0.0640(11) 0.113(9) Uiso 0.5 1 d D . P M 2
H7A H -0.125267 -0.175988 0.028545 0.169 Uiso 0.5 1 calc R U P M 2
H7B H -0.124455 -0.160191 0.092156 0.169 Uiso 0.5 1 calc R U P M 2
H7C H -0.026816 -0.183751 0.073217 0.169 Uiso 0.5 1 calc R U P M 2
C8 C 1.0073(15) 0.7789(6) 0.8410(6) 0.089(2) Uani 0.5 1 d D . P J 1
H8A H 1.079309 0.773463 0.838420 0.133 Uiso 0.5 1 calc R U P J 1
H8B H 1.010381 0.820173 0.853947 0.133 Uiso 0.5 1 calc R U P J 1
H8C H 0.961052 0.768520 0.804905 0.133 Uiso 0.5 1 calc R U P J 1
C9 C 0.3850(18) 0.1839(12) 0.0341(16) 0.164(15) Uiso 0.5 1 d D . P L 2
H9A H 0.311429 0.163434 0.033704 0.246 Uiso 0.5 1 calc R U P L 2
H9B H 0.400192 0.221805 0.057026 0.246 Uiso 0.5 1 calc R U P L 2
H9C H 0.393932 0.190468 -0.003181 0.246 Uiso 0.5 1 calc R U P L 2
C04N C 0.1709(13) -0.0763(4) 0.5722(7) 0.1035(11) Uani 0.63 1 d D . P . .
H04D H 0.225032 -0.044499 0.562905 0.124 Uiso 0.38 1 calc R U P K 1
H04E H 0.196453 -0.084800 0.609740 0.124 Uiso 0.38 1 calc R U P K 1
H04F H 0.150814 -0.088676 0.606693 0.124 Uiso 0.25 1 calc R U P K 2
H04G H 0.248345 -0.058670 0.580382 0.124 Uiso 0.25 1 calc R U P K 2
C10 C 1.360(2) 0.5416(9) 1.0643(11) 0.118(9) Uiso 0.45 1 d D . P I 2
H10A H 1.418203 0.556459 1.095727 0.178 Uiso 0.45 1 calc R U P I 2
H10B H 1.382872 0.513884 1.039340 0.178 Uiso 0.45 1 calc R U P I 2
H10C H 1.296963 0.521441 1.076980 0.178 Uiso 0.45 1 calc R U P I 2
C04P C 0.4372(8) -0.0052(4) 0.1531(4) 0.062(3) Uani 0.75 1 d . . P . .
H04O H 0.424375 0.034046 0.164522 0.074 Uiso 0.75 1 calc R U P . .
H04P H 0.433135 -0.028724 0.184178 0.074 Uiso 0.75 1 calc R U P . .
C11 C 1.0382(12) 0.7503(7) 0.9376(5) 0.089(2) Uani 0.5 1 d D . P J 1
H11A H 1.013013 0.720695 0.960739 0.133 Uiso 0.5 1 calc R U P J 1
H11B H 1.039492 0.789652 0.955214 0.133 Uiso 0.5 1 calc R U P J 1
H11C H 1.110370 0.747674 0.932429 0.133 Uiso 0.5 1 calc R U P J 1
C12 C 0.8577(13) 0.0631(8) 0.1796(5) 0.081(2) Uani 0.5 1 d D . P N 1
H12A H 0.797370 0.031941 0.161053 0.121 Uiso 0.5 1 calc R U P N 1
H12B H 0.922236 0.058277 0.165845 0.121 Uiso 0.5 1 calc R U P N 1
H12C H 0.842291 0.101581 0.172586 0.121 Uiso 0.5 1 calc R U P N 1
C13 C 0.973(3) 0.0884(16) 0.2885(16) 0.26(3) Uiso 0.5 1 d D . P N 2
H13A H 1.039248 0.087474 0.275144 0.396 Uiso 0.5 1 calc R U P N 2
H13B H 0.968916 0.129309 0.298678 0.396 Uiso 0.5 1 calc R U P N 2
H13C H 0.971080 0.066832 0.320486 0.396 Uiso 0.5 1 calc R U P N 2
C14 C 1.4364(17) 0.6247(12) 1.0155(14) 0.171(15) Uiso 0.45 1 d D . P I 2
H14A H 1.462753 0.595616 0.993872 0.256 Uiso 0.45 1 calc R U P I 2
H14B H 1.421071 0.655870 0.993286 0.256 Uiso 0.45 1 calc R U P I 2
H14C H 1.490897 0.641910 1.047817 0.256 Uiso 0.45 1 calc R U P I 2
C15 C 0.883(2) -0.0061(5) 0.2265(10) 0.123(9) Uiso 0.5 1 d D . P N 2
H15A H 0.825969 -0.023890 0.195519 0.185 Uiso 0.5 1 calc R U P N 2
H15B H 0.875972 -0.028449 0.257629 0.185 Uiso 0.5 1 calc R U P N 2
H15C H 0.952607 -0.006667 0.216139 0.185 Uiso 0.5 1 calc R U P N 2
C16 C 0.5849(12) 0.1556(10) 0.0618(9) 0.090(2) Uani 0.5 1 d D . P L 1
H16A H 0.619479 0.191210 0.086911 0.135 Uiso 0.5 1 calc R U P L 1
H16B H 0.602512 0.160408 0.025565 0.135 Uiso 0.5 1 calc R U P L 1
H16C H 0.610201 0.121678 0.075483 0.135 Uiso 0.5 1 calc R U P L 1
C17 C 0.3609(11) -0.2027(7) 0.1161(5) 0.082(2) Uani 0.5 1 d D . P H 1
H17A H 0.305195 -0.228392 0.130283 0.123 Uiso 0.5 1 calc R U P H 1
H17B H 0.381361 -0.224907 0.085992 0.123 Uiso 0.5 1 calc R U P H 1
H17C H 0.333667 -0.169115 0.102835 0.123 Uiso 0.5 1 calc R U P H 1
N04X N 0.8453(10) 0.3817(7) 0.6841(6) 0.091(5) Uiso 0.45 1 d D . P C 1
C04Y C 1.4865(12) 0.6891(5) 0.7938(9) 0.079(5) Uani 0.5 1 d D . P O 2
H04A H 1.436823 0.686968 0.759203 0.119 Uiso 0.5 1 calc R U P O 2
H04B H 1.551275 0.718861 0.794207 0.119 Uiso 0.5 1 calc R U P O 2
H04C H 1.452631 0.699751 0.824258 0.119 Uiso 0.5 1 calc R U P O 2
N04Z N 0.9246(12) 0.3644(9) 0.7142(6) 0.109(6) Uiso 0.45 1 d D . P C 1
C18 C -0.1307(15) -0.0751(10) 0.0594(9) 0.101(3) Uani 0.5 1 d D . P M 1
H18A H -0.162338 -0.087016 0.090758 0.151 Uiso 0.5 1 calc R U P M 1
H18B H -0.180097 -0.092884 0.025471 0.151 Uiso 0.5 1 calc R U P M 1
H18C H -0.117161 -0.032104 0.060753 0.151 Uiso 0.5 1 calc R U P M 1
C051 C 0.1276(12) 0.1686(7) 0.7677(7) 0.087(6) Uani 0.5 1 d D . P . .
H05A H 0.091266 0.134423 0.741148 0.131 Uiso 0.5 1 calc R U P . .
H05B H 0.074315 0.187130 0.781716 0.131 Uiso 0.5 1 calc R U P . .
H05C H 0.172361 0.155706 0.798046 0.131 Uiso 0.5 1 calc R U P . .
C19 C 0.5504(13) -0.1499(7) 0.1355(7) 0.082(2) Uani 0.5 1 d D . P H 1
H19A H 0.532951 -0.114030 0.122012 0.123 Uiso 0.5 1 calc R U P H 1
H19B H 0.558622 -0.176688 0.104895 0.123 Uiso 0.5 1 calc R U P H 1
H19C H 0.617282 -0.139784 0.162331 0.123 Uiso 0.5 1 calc R U P H 1
C1B C 1.1913(14) 0.6392(7) 0.8210(4) 0.0900(7) Uani 0.6 1 d D . P A 2
H1BA H 1.217332 0.606383 0.803717 0.108 Uiso 0.6 1 calc R U P A 2
H1BB H 1.114234 0.625177 0.820830 0.108 Uiso 0.6 1 calc R U P A 2
Cl6 Cl 1.1867(6) 0.6255(3) 0.8470(3) 0.0900(7) Uani 0.4 1 d D . P B 1
N10 N 0.9951(8) 0.3527(5) 0.6834(4) 0.0596(11) Uiso 0.45 1 d D . P C 1
C1C C 0.9652(11) 0.3680(7) 0.6333(5) 0.0596(11) Uiso 0.45 1 d D . P C 1
H1C H 1.001293 0.366122 0.603305 0.072 Uiso 0.45 1 calc R U P C 1
C0AA C 1.5863(11) 0.6255(7) 0.7550(6) 0.072(4) Uani 0.5 1 d D . P O 2
H0AA H 1.617072 0.590379 0.756742 0.107 Uiso 0.5 1 calc R U P O 2
H0AB H 1.643887 0.660748 0.761395 0.107 Uiso 0.5 1 calc R U P O 2
H0AC H 1.542035 0.623840 0.718886 0.107 Uiso 0.5 1 calc R U P O 2
C1AA C 1.6119(10) 0.5977(7) 0.8127(8) 0.083(3) Uani 0.5 1 d D . P O 1
H1AA H 1.605168 0.576805 0.844860 0.125 Uiso 0.5 1 calc R U P O 1
H1AB H 1.678777 0.627346 0.820277 0.125 Uiso 0.5 1 calc R U P O 1
H1AC H 1.612306 0.569519 0.781451 0.125 Uiso 0.5 1 calc R U P O 1
C1D C 1.5144(13) 0.6659(7) 0.8533(6) 0.083(3) Uani 0.5 1 d D . P O 1
H1DA H 1.446322 0.678764 0.850229 0.125 Uiso 0.5 1 calc R U P O 1
H1DB H 1.573300 0.700502 0.859663 0.125 Uiso 0.5 1 calc R U P O 1
H1DC H 1.522282 0.642398 0.883827 0.125 Uiso 0.5 1 calc R U P O 1
C1E C 1.5254(15) 0.6637(8) 0.7509(6) 0.090(5) Uani 0.5 1 d D . P O 1
H1EA H 1.525013 0.637233 0.718290 0.135 Uiso 0.5 1 calc R U P O 1
H1EB H 1.592093 0.693505 0.759042 0.135 Uiso 0.5 1 calc R U P O 1
H1EC H 1.464685 0.683163 0.744244 0.135 Uiso 0.5 1 calc R U P O 1
C1F C 1.5876(12) 0.6297(7) 0.8557(5) 0.083(3) Uani 0.5 1 d D . P O 2
H1FA H 1.618127 0.594399 0.856320 0.125 Uiso 0.5 1 calc R U P O 2
H1FB H 1.544630 0.630840 0.884307 0.125 Uiso 0.5 1 calc R U P O 2
H1FC H 1.645409 0.664817 0.862180 0.125 Uiso 0.5 1 calc R U P O 2
C1G C -0.033(2) -0.1636(6) 0.0590(9) 0.101(3) Uani 0.5 1 d D . P M 1
H1GA H 0.038673 -0.172154 0.068608 0.151 Uiso 0.5 1 calc R U P M 1
H1GB H -0.065930 -0.182318 0.022015 0.151 Uiso 0.5 1 calc R U P M 1
H1GC H -0.076657 -0.178969 0.084989 0.151 Uiso 0.5 1 calc R U P M 1
C1H C -0.1086(19) -0.0607(11) 0.0404(13) 0.147(12) Uiso 0.5 1 d D . P M 2
H1HA H -0.073422 -0.020030 0.038435 0.220 Uiso 0.5 1 calc R U P M 2
H1HB H -0.147397 -0.078767 0.004029 0.220 Uiso 0.5 1 calc R U P M 2
H1HC H -0.158858 -0.061103 0.065655 0.220 Uiso 0.5 1 calc R U P M 2
C1I C 0.050(3) -0.0977(17) 0.0179(18) 0.27(3) Uiso 0.5 1 d D . P M 2
H1IA H 0.087429 -0.057567 0.015350 0.401 Uiso 0.5 1 calc R U P M 2
H1IB H 0.102527 -0.121697 0.028812 0.401 Uiso 0.5 1 calc R U P M 2
H1IC H 0.006396 -0.114852 -0.017735 0.401 Uiso 0.5 1 calc R U P M 2
C1J C 0.4054(18) -0.1758(11) 0.1041(6) 0.136(9) Uiso 0.5 1 d D . P H 2
H1JA H 0.427801 -0.202665 0.078336 0.204 Uiso 0.5 1 calc R U P H 2
H1JB H 0.327722 -0.186456 0.101184 0.204 Uiso 0.5 1 calc R U P H 2
H1JC H 0.425601 -0.135320 0.095520 0.204 Uiso 0.5 1 calc R U P H 2
C1K C 0.5835(9) -0.1589(9) 0.1663(9) 0.111(7) Uiso 0.5 1 d D . P H 2
H1KA H 0.620821 -0.162447 0.202927 0.167 Uiso 0.5 1 calc R U P H 2
H1KB H 0.599042 -0.117701 0.159207 0.167 Uiso 0.5 1 calc R U P H 2
H1KC H 0.607628 -0.183281 0.139092 0.167 Uiso 0.5 1 calc R U P H 2
C1L C 0.484(2) -0.2361(7) 0.1863(8) 0.082(2) Uani 0.5 1 d D . P H 1
H1LA H 0.541632 -0.225144 0.218246 0.123 Uiso 0.5 1 calc R U P H 1
H1LB H 0.505341 -0.261138 0.158534 0.123 Uiso 0.5 1 calc R U P H 1
H1LC H 0.419505 -0.257674 0.197116 0.123 Uiso 0.5 1 calc R U P H 1
C1M C 0.5778(11) 0.1775(9) 0.0584(11) 0.104(8) Uiso 0.5 1 d D . P L 2
H1MA H 0.593006 0.215367 0.081301 0.156 Uiso 0.5 1 calc R U P L 2
H1MB H 0.586673 0.184120 0.021051 0.156 Uiso 0.5 1 calc R U P L 2
H1MC H 0.627157 0.153306 0.073168 0.156 Uiso 0.5 1 calc R U P L 2
C1N C 0.419(2) 0.1967(9) 0.0349(9) 0.090(2) Uani 0.5 1 d D . P L 1
H1NA H 0.340569 0.185912 0.026885 0.135 Uiso 0.5 1 calc R U P L 1
H1NB H 0.445293 0.205208 0.001360 0.135 Uiso 0.5 1 calc R U P L 1
H1NC H 0.441906 0.231695 0.062013 0.135 Uiso 0.5 1 calc R U P L 1
C1O C 0.417(2) 0.0882(7) 0.0199(9) 0.090(2) Uani 0.5 1 d D . P L 1
H1OA H 0.446091 0.056144 0.035312 0.135 Uiso 0.5 1 calc R U P L 1
H1OB H 0.435329 0.092478 -0.016210 0.135 Uiso 0.5 1 calc R U P L 1
H1OC H 0.338794 0.079035 0.016286 0.135 Uiso 0.5 1 calc R U P L 1
C1P C 0.9259(13) 0.0059(7) 0.2586(10) 0.081(2) Uani 0.5 1 d D . P N 1
H1PA H 0.953036 0.011060 0.298028 0.121 Uiso 0.5 1 calc R U P N 1
H1PB H 0.984827 0.003800 0.239065 0.121 Uiso 0.5 1 calc R U P N 1
H1PC H 0.871519 -0.030643 0.248614 0.121 Uiso 0.5 1 calc R U P N 1
C1Q C 0.890(3) 0.0913(12) 0.1911(10) 0.195(18) Uiso 0.5 1 d D . P N 2
H1QA H 0.958619 0.087778 0.180980 0.292 Uiso 0.5 1 calc R U P N 2
H1QB H 0.831874 0.073418 0.160643 0.292 Uiso 0.5 1 calc R U P N 2
H1QC H 0.889232 0.133015 0.199357 0.292 Uiso 0.5 1 calc R U P N 2
C1R C 0.9628(10) 0.1149(6) 0.2688(8) 0.081(2) Uani 0.5 1 d D . P N 1
H1RA H 0.935824 0.150372 0.261001 0.121 Uiso 0.5 1 calc R U P N 1
H1RB H 1.027439 0.114995 0.253404 0.121 Uiso 0.5 1 calc R U P N 1
H1RC H 0.979761 0.114331 0.308439 0.121 Uiso 0.5 1 calc R U P N 1
C1S C 0.9528(13) 0.7745(7) 0.8313(5) 0.077(5) Uiso 0.5 1 d D . P J 2
H1SA H 0.880678 0.762387 0.809314 0.115 Uiso 0.5 1 calc R U P J 2
H1SB H 1.005039 0.766842 0.808936 0.115 Uiso 0.5 1 calc R U P J 2
H1SC H 0.967067 0.816703 0.844001 0.115 Uiso 0.5 1 calc R U P J 2
C1T C 0.8547(9) 0.7544(7) 0.8885(9) 0.089(2) Uani 0.5 1 d D . P J 1
H1TA H 0.801247 0.739210 0.855339 0.133 Uiso 0.5 1 calc R U P J 1
H1TB H 0.863433 0.797211 0.895168 0.133 Uiso 0.5 1 calc R U P J 1
H1TC H 0.831006 0.736417 0.919692 0.133 Uiso 0.5 1 calc R U P J 1
C1U C 1.0702(9) 0.7622(8) 0.9195(6) 0.082(5) Uiso 0.5 1 d D . P J 2
H1UA H 1.073734 0.802423 0.935664 0.123 Uiso 0.5 1 calc R U P J 2
H1UB H 1.127690 0.762083 0.898623 0.123 Uiso 0.5 1 calc R U P J 2
H1UC H 1.078385 0.736776 0.948588 0.123 Uiso 0.5 1 calc R U P J 2
C1V C 1.3959(12) 0.6479(6) 1.0101(5) 0.0723(9) Uani 0.55 1 d D . P I 1
H1VA H 1.425310 0.633388 0.979234 0.108 Uiso 0.55 1 calc R U P I 1
H1VB H 1.454287 0.670168 1.038628 0.108 Uiso 0.55 1 calc R U P I 1
H1VC H 1.347440 0.673519 0.997677 0.108 Uiso 0.55 1 calc R U P I 1
C1W C 1.2702(15) 0.6212(8) 1.0738(7) 0.0723(9) Uani 0.55 1 d D . P I 1
H1WA H 1.239003 0.652202 1.057433 0.108 Uiso 0.55 1 calc R U P I 1
H1WB H 1.319033 0.637995 1.108173 0.108 Uiso 0.55 1 calc R U P I 1
H1WC H 1.213150 0.590339 1.081053 0.108 Uiso 0.55 1 calc R U P I 1
C1X C 1.4081(12) 0.5603(6) 1.0655(6) 0.0723(9) Uani 0.55 1 d D . P I 1
H1XA H 1.366825 0.522482 1.072061 0.108 Uiso 0.55 1 calc R U P I 1
H1XB H 1.443214 0.583353 1.100582 0.108 Uiso 0.55 1 calc R U P I 1
H1XC H 1.462235 0.553200 1.044217 0.108 Uiso 0.55 1 calc R U P I 1
C1Y C 0.8740(12) 0.3864(7) 0.6344(6) 0.0596(11) Uiso 0.45 1 d D . P C 1
C1Z C 1.0835(8) 0.3385(5) 0.6982(4) 0.0596(11) Uiso 0.55 1 d D . P C 2
H1ZA H 1.109129 0.301628 0.691903 0.072 Uiso 0.55 1 calc R U P C 2
H1ZB H 1.034531 0.331781 0.724533 0.072 Uiso 0.55 1 calc R U P C 2
Cl1A Cl 0.8935(6) 0.6454(3) 1.0367(2) 0.0959(16) Uani 0.4 1 d D . P P .
Cl Cl 0.6477(10) 0.6048(6) 0.9906(4) 0.0959(16) Uani 0.2 1 d D . P P 2
C2AA C 0.7830(7) 0.6015(8) 0.9900(7) 0.0959(16) Uani 0.4 1 d D . P . .
H2AC H 0.788026 0.560027 0.993139 0.115 Uiso 0.2 1 calc R U P P 2
H2AD H 0.795508 0.609266 0.952983 0.115 Uiso 0.2 1 calc R U P P 2
H2AA H 0.755871 0.563182 1.002450 0.115 Uiso 0.2 1 calc R U P P 1
H2AB H 0.797613 0.595445 0.952513 0.115 Uiso 0.2 1 calc R U P P 1
Cl3 Cl 0.6991(11) 0.6524(6) 0.9966(5) 0.0959(16) Uani 0.2 1 d D . P P 1
Cl7 Cl 0.1052(9) -0.0229(4) 0.5538(5) 0.1035(11) Uani 0.25 1 d D . P K 2
N0AA N 1.0259(5) 0.3405(3) 0.5934(2) 0.0162(14) Uiso 0.55 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C04P 1.755(11) . ?
Cl02 C04I 1.758(10) . ?
Cl03 C04P 1.702(11) . ?
Cl04 C04N 1.711(12) . ?
Cl00 C1B 1.718(12) . ?
O006 C00U 1.407(7) . ?
O006 C02J 1.432(6) . ?
O007 C00X 1.391(7) . ?
O007 C02A 1.415(7) . ?
Cl1 C1B 1.697(12) . ?
O009 H009 0.8400 . ?
O009 C00Z 1.361(7) . ?
O00A C01E 1.403(7) . ?
O00A C01Y 1.435(6) . ?
O00B C01H 1.400(7) . ?
O00B C02Q 1.444(8) . ?
Cl2 C04I 1.754(10) . ?
O00D H00D 0.8403 . ?
O00D C01O 1.376(7) . ?
O00E C027 1.402(7) . ?
O00E C02O 1.436(7) . ?
O00F C01B 1.378(8) . ?
O00F C03U 1.431(9) . ?
O00G C01C 1.375(6) . ?
O00G C01G 1.456(7) . ?
O00H H00H 0.8403 . ?
O00H C01L 1.348(7) . ?
O00I C01K 1.402(7) . ?
O00I C03P 1.441(8) . ?
O00J H00J 0.8403 . ?
O00J C02N 1.377(9) . ?
N00L N00N 1.340(7) . ?
N00L C01M 1.347(8) . ?
N00L C02B 1.438(7) . ?
N00M N00Q 1.316(7) . ?
N00M C00W 1.347(8) . ?
N00M C02G 1.465(8) . ?
N00N N00O 1.321(7) . ?
N00O C010 1.335(8) . ?
N00Q N00R 1.300(7) . ?
N00R C00Y 1.366(8) . ?
N00S C01J 1.376(8) . ?
N00S N01Q 1.350(9) . ?
N00T N01Q 1.330(9) . ?
N00T C02P 1.345(8) . ?
N00T C03Y 1.475(10) . ?
C00U C013 1.377(8) . ?
C00U C015 1.396(8) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V Cl4 1.686(16) . ?
C00V Cl6 1.675(16) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.350(9) . ?
C00X C016 1.404(8) . ?
C00X C02L 1.376(9) . ?
C00Y C02J 1.488(8) . ?
C00Z C01F 1.417(8) . ?
C00Z C01P 1.387(8) . ?
C010 C01M 1.360(8) . ?
C010 C02O 1.477(9) . ?
C011 C01B 1.389(9) . ?
C011 C01N 1.532(9) . ?
C011 C02E 1.377(9) . ?
C012 H012 0.9500 . ?
C012 C017 1.370(9) . ?
C012 C01X 1.385(9) . ?
C013 C01R 1.401(9) . ?
C013 C01W 1.484(9) . ?
C014 C01H 1.387(8) . ?
C014 C01V 1.391(9) . ?
C014 C02K 1.499(9) . ?
C015 C01N 1.535(9) . ?
C015 C01U 1.363(9) . ?
C016 C01W 1.507(9) . ?
C016 C026 1.388(9) . ?
C017 C01K 1.395(9) . ?
C017 C02D 1.506(9) . ?
C018 H018 0.9500 . ?
C018 C01F 1.366(9) . ?
C018 C01I 1.393(8) . ?
C019 C01L 1.388(9) . ?
C019 C022 1.383(9) . ?
C019 C02Z 1.524(8) . ?
C01A C01C 1.397(9) . ?
C01A C028 1.393(8) . ?
C01A C036 1.510(9) . ?
C01B C01T 1.401(9) . ?
C01C C025 1.386(8) . ?
C01E C024 1.391(9) . ?
C01E C02H 1.382(9) . ?
C01F C02D 1.525(8) . ?
C01G H01A 0.9900 . ?
C01G H01B 0.9900 . ?
C01G C02G 1.504(8) . ?
C01H C033 1.386(9) . ?
C01I C020 1.406(9) . ?
C01I C02V 1.523(9) . ?
C01J C02A 1.488(9) . ?
C01J C02P 1.325(9) . ?
C01K C02M 1.393(9) . ?
C01L C023 1.398(9) . ?
C01M H01M 0.9500 . ?
C01N H01C 0.9900 . ?
C01N H01D 0.9900 . ?
C01O C021 1.408(9) . ?
C01O C02C 1.396(9) . ?
C01P C020 1.377(8) . ?
C01P C02K 1.522(8) . ?
C01R H01R 0.9500 . ?
C01R C01S 1.380(10) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.390(10) . ?
C01T C02W 1.403(10) . ?
C01T C03D 1.524(9) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C03E 1.408(10) . ?
C01W H01E 0.9900 . ?
C01W H01F 0.9900 . ?
C01X C02F 1.412(9) . ?
C01X C035 1.527(9) . ?
C01Y H01G 0.9900 . ?
C01Y H01H 0.9900 . ?
C01Y C02B 1.503(8) . ?
C020 H020 0.9500 . ?
C021 C036 1.519(9) . ?
C021 C039 1.359(10) . ?
C022 H022 0.9500 . ?
C022 C03A 1.387(9) . ?
C023 C02Y 1.405(9) . ?
C023 C03L 1.503(9) . ?
C024 C02T 1.510(9) . ?
C024 C03K 1.355(9) . ?
C025 C037 1.380(9) . ?
C025 C03L 1.536(9) . ?
C026 H026 0.9500 . ?
C026 C02U 1.380(10) . ?
C027 C02I 1.382(10) . ?
C027 C02S 1.376(10) . ?
C028 H028 0.9500 . ?
C028 C034 1.395(10) . ?
O029 H029 0.8398 . ?
O029 C04C 1.391(10) . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02C C02T 1.511(9) . ?
C02C C02X 1.365(9) . ?
C02D H02E 0.9900 . ?
C02D H02F 0.9900 . ?
C02E H02G 0.9500 . ?
C02E C031 1.424(10) . ?
C02F H02H 0.9500 . ?
C02F C02M 1.387(9) . ?
C02G H02I 0.9900 . ?
C02G H02J 0.9900 . ?
C02H C02Z 1.516(10) . ?
C02H C03M 1.416(10) . ?
C02I C03D 1.528(10) . ?
C02I C03G 1.396(10) . ?
C02J H02K 0.9900 . ?
C02J H02L 0.9900 . ?
C02K H02M 0.9900 . ?
C02K H02N 0.9900 . ?
C02L C02R 1.388(10) . ?
C02L C032 1.526(9) . ?
C02M C03F 1.490(10) . ?
C02N C038 1.386(12) . ?
C02N C03B 1.398(12) . ?
C02O H02O 0.9900 . ?
C02O H02P 0.9900 . ?
C02P H02Q 0.9500 . ?
C02Q H02R 0.9900 . ?
C02Q H02S 0.9900 . ?
C02Q C03Y 1.480(9) . ?
C02R H02T 0.9500 . ?
C02R C02U 1.383(10) . ?
C02S C032 1.515(10) . ?
C02S C03Q 1.400(10) . ?
C02T H02U 0.9900 . ?
C02T H02V 0.9900 . ?
C02U H02W 0.9500 . ?
C02V C03H 1.547(11) . ?
C02V C03N 1.518(10) . ?
C02V C03O 1.567(10) . ?
C02W H02X 0.9500 . ?
C02W C031 1.375(10) . ?
C02X H02Y 0.9500 . ?
C02X C03J 1.372(11) . ?
C02Y H02Z 0.9500 . ?
C02Y C03A 1.393(10) . ?
C02Z H02 0.9900 . ?
C02Z H 0.9900 . ?
N030 C043 1.360(3) . ?
N030 C1Z 1.457(3) . ?
N030 N0AA 1.345(3) . ?
C031 H031 0.9500 . ?
C032 H03A 0.9900 . ?
C032 H03B 0.9900 . ?
C033 C03C 1.421(9) . ?
C033 C03S 1.518(10) . ?
C034 C037 1.398(10) . ?
C034 C045 1.519(9) . ?
C035 C04Y 1.553(9) . ?
C035 C0AA 1.553(9) . ?
C035 C1AA 1.549(9) . ?
C035 C1D 1.551(9) . ?
C035 C1E 1.534(9) . ?
C035 C1F 1.541(9) . ?
C036 H03C 0.9900 . ?
C036 H03D 0.9900 . ?
C037 H037 0.9500 . ?
C038 C03F 1.509(11) . ?
C038 C03T 1.401(10) . ?
C039 H039 0.9500 . ?
C039 C03J 1.402(11) . ?
C03A C03Z 1.501(9) . ?
C03B C03I 1.390(10) . ?
C03B C03S 1.490(12) . ?
C03C H03E 0.9500 . ?
C03C C03E 1.370(11) . ?
C03D H03F 0.9900 . ?
C03D H03G 0.9900 . ?
C03E C044 1.553(9) . ?
C03F H03H 0.9900 . ?
C03F H03I 0.9900 . ?
C03G H03J 0.9500 . ?
C03G C03R 1.388(11) . ?
C03H H03K 0.9800 . ?
C03H H03L 0.9800 . ?
C03H H03M 0.9800 . ?
C03I H03N 0.9500 . ?
C03I C03W 1.363(12) . ?
C03J C049 1.555(11) . ?
C03K H03O 0.9500 . ?
C03K C040 1.405(11) . ?
C03L H03P 0.9900 . ?
C03L H03Q 0.9900 . ?
C03M H03R 0.9500 . ?
C03M C040 1.382(12) . ?
C03N H03S 0.9800 . ?
C03N H03T 0.9800 . ?
C03N H03U 0.9800 . ?
C03O H03V 0.9800 . ?
C03O H03W 0.9800 . ?
C03O H03X 0.9800 . ?
C03P HA 0.9900 . ?
C03P HB 0.9900 . ?
C03P H03Y 0.9900 . ?
C03P HC 0.9900 . ?
C03P C1 1.573(12) . ?
C03P C1Z 1.567(11) . ?
C03Q H03Z 0.9500 . ?
C03Q C03R 1.377(12) . ?
C03R H03 0.9500 . ?
C03S H1 0.9900 . ?
C03S HD 0.9900 . ?
C03T H2 0.9500 . ?
C03T C03W 1.347(12) . ?
C03U HE 0.9900 . ?
C03U HF 0.9900 . ?
C03U H3 0.9900 . ?
C03U HG 0.9900 . ?
C03U C0 1.490(14) . ?
C03U C1Y 1.495(16) . ?
C0 C043 1.321(3) . ?
C0 N046 1.374(9) . ?
C03W C04F 1.568(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N10 1.453(3) . ?
C03Y H4 0.9900 . ?
C03Y HH 0.9900 . ?
C03Z C12 1.566(9) . ?
C03Z C13 1.559(10) . ?
C03Z C15 1.563(9) . ?
C03Z C1P 1.557(9) . ?
C03Z C1Q 1.565(10) . ?
C03Z C1R 1.567(9) . ?
C040 C04D 1.542(11) . ?
O042 H042 0.8400 . ?
O042 C051 1.404(11) . ?
C043 H043 0.9500 . ?
C044 C4 1.535(8) . ?
C044 C8 1.538(8) . ?
C044 C11 1.550(8) . ?
C044 C1S 1.556(8) . ?
C044 C1T 1.538(8) . ?
C044 C1U 1.534(8) . ?
C045 C2 1.538(8) . ?
C045 C17 1.558(9) . ?
C045 C19 1.533(9) . ?
C045 C1J 1.536(8) . ?
C045 C1K 1.566(8) . ?
C045 C1L 1.538(9) . ?
N046 N0AA 1.350(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C04F 1.541(8) . ?
C049 C6 1.542(14) . ?
C049 C7 1.536(13) . ?
C049 C18 1.564(14) . ?
C049 C1G 1.548(13) . ?
C049 C1H 1.556(14) . ?
C049 C1I 1.560(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Cl0A C04N 1.751(13) . ?
C04C H04H 0.9800 . ?
C04C H04I 0.9800 . ?
C04C H04J 0.9800 . ?
C04D C5 1.533(13) . ?
C04D C9 1.552(13) . ?
C04D C16 1.536(13) . ?
C04D C1M 1.525(12) . ?
C04D C1N 1.529(13) . ?
C04D C1O 1.532(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C04F C10 1.567(8) . ?
C04F C14 1.552(9) . ?
C04F C1V 1.571(8) . ?
C04F C1W 1.558(8) . ?
C04F C1X 1.537(8) . ?
C04G H04K 0.9800 . ?
C04G H04L 0.9800 . ?
C04G H04M 0.9800 . ?
C04G O04J 1.412(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C04I H04Q 0.9900 . ?
C04I H04R 0.9900 . ?
O04J H04N 0.8059 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C04N H04D 0.9900 . ?
C04N H04E 0.9900 . ?
C04N H04F 0.9900 . ?
C04N H04G 0.9900 . ?
C04N Cl7 1.693(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C04P H04O 0.9900 . ?
C04P H04P 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N04X N04Z 1.319(9) . ?
N04X C1Y 1.362(15) . ?
C04Y H04A 0.9800 . ?
C04Y H04B 0.9800 . ?
C04Y H04C 0.9800 . ?
N04Z N10 1.343(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C051 H05A 0.9800 . ?
C051 H05B 0.9800 . ?
C051 H05C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
N10 C1C 1.347(9) . ?
C1C H1C 0.9500 . ?
C1C C1Y 1.340(9) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
C1J H1JA 0.9800 . ?
C1J H1JB 0.9800 . ?
C1J H1JC 0.9800 . ?
C1K H1KA 0.9800 . ?
C1K H1KB 0.9800 . ?
C1K H1KC 0.9800 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C1R H1RA 0.9800 . ?
C1R H1RB 0.9800 . ?
C1R H1RC 0.9800 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C1U H1UA 0.9800 . ?
C1U H1UB 0.9800 . ?
C1U H1UC 0.9800 . ?
C1V H1VA 0.9800 . ?
C1V H1VB 0.9800 . ?
C1V H1VC 0.9800 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C1X H1XA 0.9800 . ?
C1X H1XB 0.9800 . ?
C1X H1XC 0.9800 . ?
C1Z H1ZA 0.9900 . ?
C1Z H1ZB 0.9900 . ?
Cl1A C2AA 1.775(13) . ?
Cl C2AA 1.776(13) . ?
C2AA H2AC 0.9900 . ?
C2AA H2AD 0.9900 . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA Cl3 1.775(14) . ?

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
C00U O006 C02J 114.5(4) . . ?
C00X O007 C02A 114.3(4) . . ?
C00Z O009 H009 109.5 . . ?
C01E O00A C01Y 111.7(4) . . ?
C01H O00B C02Q 112.7(5) . . ?
C01O O00D H00D 108.6 . . ?
C027 O00E C02O 114.4(4) . . ?
C01B O00F C03U 116.8(5) . . ?
C01C O00G C01G 113.8(4) . . ?
C01L O00H H00H 109.4 . . ?
C01K O00I C03P 110.9(5) . . ?
C02N O00J H00J 109.7 . . ?
N00N N00L C01M 109.8(5) . . ?
N00N N00L C02B 120.2(5) . . ?
C01M N00L C02B 130.0(5) . . ?
N00Q N00M C00W 110.0(5) . . ?
N00Q N00M C02G 121.1(5) . . ?
C00W N00M C02G 128.7(5) . . ?
N00O N00N N00L 107.4(5) . . ?
N00N N00O C010 108.7(5) . . ?
N00R N00Q N00M 108.8(5) . . ?
N00Q N00R C00Y 108.0(5) . . ?
N01Q N00S C01J 106.9(6) . . ?
N01Q N00T C02P 111.7(6) . . ?
N01Q N00T C03Y 120.7(7) . . ?
C02P N00T C03Y 127.5(7) . . ?
C013 C00U O006 118.2(5) . . ?
C013 C00U C015 122.3(5) . . ?
C015 C00U O006 119.5(5) . . ?
H00A C00V H00B 107.4 . . ?
Cl4 C00V H00A 108.2 . . ?
Cl4 C00V H00B 108.2 . . ?
Cl6 C00V H00A 108.2 . . ?
Cl6 C00V H00B 108.2 . . ?
Cl6 C00V Cl4 116.2(15) . . ?
N00M C00W H00W 127.3 . . ?
N00M C00W C00Y 105.4(5) . . ?
C00Y C00W H00W 127.3 . . ?
O007 C00X C016 118.1(5) . . ?
C02L C00X O007 119.2(5) . . ?
C02L C00X C016 122.7(6) . . ?
N00R C00Y C02J 122.8(6) . . ?
C00W C00Y N00R 107.9(5) . . ?
C00W C00Y C02J 129.2(6) . . ?
O009 C00Z C01F 121.9(5) . . ?
O009 C00Z C01P 118.1(5) . . ?
C01P C00Z C01F 120.0(5) . . ?
N00O C010 C01M 108.8(5) . . ?
N00O C010 C02O 120.5(5) . . ?
C01M C010 C02O 130.7(6) . . ?
C01B C011 C01N 121.2(6) . . ?
C02E C011 C01B 118.4(6) . . ?
C02E C011 C01N 120.2(6) . . ?
C017 C012 H012 118.4 . . ?
C017 C012 C01X 123.2(6) . . ?
C01X C012 H012 118.4 . . ?
C00U C013 C01R 117.1(6) . . ?
C00U C013 C01W 121.9(5) . . ?
C01R C013 C01W 121.0(5) . . ?
C01H C014 C01V 117.8(6) . . ?
C01H C014 C02K 123.4(5) . . ?
C01V C014 C02K 118.6(5) . . ?
C00U C015 C01N 122.4(5) . . ?
C01U C015 C00U 118.5(6) . . ?
C01U C015 C01N 119.0(6) . . ?
C00X C016 C01W 122.2(5) . . ?
C026 C016 C00X 117.8(6) . . ?
C026 C016 C01W 120.0(5) . . ?
C012 C017 C01K 118.1(5) . . ?
C012 C017 C02D 121.0(6) . . ?
C01K C017 C02D 120.8(6) . . ?
C01F C018 H018 118.5 . . ?
C01F C018 C01I 123.0(5) . . ?
C01I C018 H018 118.5 . . ?
C01L C019 C02Z 120.2(6) . . ?
C022 C019 C01L 119.6(6) . . ?
C022 C019 C02Z 120.2(6) . . ?
C01C C01A C036 121.8(5) . . ?
C028 C01A C01C 118.1(6) . . ?
C028 C01A C036 119.8(6) . . ?
O00F C01B C011 118.6(5) . . ?
O00F C01B C01T 119.4(6) . . ?
C011 C01B C01T 122.0(6) . . ?
O00G C01C C01A 118.5(5) . . ?
O00G C01C C025 120.6(5) . . ?
C025 C01C C01A 120.9(5) . . ?
C024 C01E O00A 119.3(5) . . ?
C02H C01E O00A 117.5(6) . . ?
C02H C01E C024 123.3(5) . . ?
C00Z C01F C02D 119.4(6) . . ?
C018 C01F C00Z 118.8(5) . . ?
C018 C01F C02D 121.8(6) . . ?
O00G C01G H01A 110.0 . . ?
O00G C01G H01B 110.0 . . ?
O00G C01G C02G 108.5(5) . . ?
H01A C01G H01B 108.4 . . ?
C02G C01G H01A 110.0 . . ?
C02G C01G H01B 110.0 . . ?
C014 C01H O00B 118.9(5) . . ?
C033 C01H O00B 117.8(5) . . ?
C033 C01H C014 123.3(5) . . ?
C018 C01I C020 116.5(5) . . ?
C018 C01I C02V 120.2(5) . . ?
C020 C01I C02V 123.3(5) . . ?
N00S C01J C02A 121.0(6) . . ?
C02P C01J N00S 109.6(6) . . ?
C02P C01J C02A 129.4(6) . . ?
C017 C01K O00I 120.2(5) . . ?
C02M C01K O00I 117.5(5) . . ?
C02M C01K C017 122.4(5) . . ?
O00H C01L C019 121.8(5) . . ?
O00H C01L C023 118.4(5) . . ?
C019 C01L C023 119.8(6) . . ?
N00L C01M C010 105.2(5) . . ?
N00L C01M H01M 127.4 . . ?
C010 C01M H01M 127.4 . . ?
C011 C01N C015 114.2(5) . . ?
C011 C01N H01C 108.7 . . ?
C011 C01N H01D 108.7 . . ?
C015 C01N H01C 108.7 . . ?
C015 C01N H01D 108.7 . . ?
H01C C01N H01D 107.6 . . ?
O00D C01O C021 118.7(6) . . ?
O00D C01O C02C 120.5(5) . . ?
C02C C01O C021 120.7(6) . . ?
C00Z C01P C02K 121.2(5) . . ?
C020 C01P C00Z 119.1(5) . . ?
C020 C01P C02K 119.6(5) . . ?
N00T N01Q N00S 106.3(5) . . ?
C013 C01R H01R 119.2 . . ?
C01S C01R C013 121.6(6) . . ?
C01S C01R H01R 119.2 . . ?
C01R C01S H01S 120.6 . . ?
C01R C01S C01U 118.9(6) . . ?
C01U C01S H01S 120.6 . . ?
C01B C01T C02W 117.8(6) . . ?
C01B C01T C03D 121.5(6) . . ?
C02W C01T C03D 120.6(6) . . ?
C015 C01U C01S 121.3(6) . . ?
C015 C01U H01U 119.4 . . ?
C01S C01U H01U 119.4 . . ?
C014 C01V H01V 119.2 . . ?
C014 C01V C03E 121.7(6) . . ?
C03E C01V H01V 119.2 . . ?
C013 C01W C016 116.5(5) . . ?
C013 C01W H01E 108.2 . . ?
C013 C01W H01F 108.2 . . ?
C016 C01W H01E 108.2 . . ?
C016 C01W H01F 108.2 . . ?
H01E C01W H01F 107.3 . . ?
C012 C01X C02F 116.2(6) . . ?
C012 C01X C035 123.7(6) . . ?
C02F C01X C035 120.2(6) . . ?
O00A C01Y H01G 110.3 . . ?
O00A C01Y H01H 110.3 . . ?
O00A C01Y C02B 107.3(5) . . ?
H01G C01Y H01H 108.5 . . ?
C02B C01Y H01G 110.3 . . ?
C02B C01Y H01H 110.3 . . ?
C01I C020 H020 118.7 . . ?
C01P C020 C01I 122.6(5) . . ?
C01P C020 H020 118.7 . . ?
C01O C021 C036 120.6(6) . . ?
C039 C021 C01O 118.6(6) . . ?
C039 C021 C036 120.7(6) . . ?
C019 C022 H022 118.5 . . ?
C019 C022 C03A 123.0(6) . . ?
C03A C022 H022 118.5 . . ?
C01L C023 C02Y 118.5(6) . . ?
C01L C023 C03L 120.5(6) . . ?
C02Y C023 C03L 120.9(6) . . ?
C01E C024 C02T 121.8(5) . . ?
C03K C024 C01E 116.7(6) . . ?
C03K C024 C02T 121.4(6) . . ?
C01C C025 C03L 120.5(6) . . ?
C037 C025 C01C 119.2(6) . . ?
C037 C025 C03L 120.3(6) . . ?
C016 C026 H026 119.5 . . ?
C02U C026 C016 120.9(6) . . ?
C02U C026 H026 119.5 . . ?
C02I C027 O00E 119.3(6) . . ?
C02S C027 O00E 117.3(6) . . ?
C02S C027 C02I 123.4(6) . . ?
C01A C028 H028 118.8 . . ?
C01A C028 C034 122.5(7) . . ?
C034 C028 H028 118.8 . . ?
C04C O029 H029 108.4 . . ?
O007 C02A C01J 104.5(5) . . ?
O007 C02A H02A 110.9 . . ?
O007 C02A H02B 110.9 . . ?
C01J C02A H02A 110.9 . . ?
C01J C02A H02B 110.9 . . ?
H02A C02A H02B 108.9 . . ?
N00L C02B C01Y 109.3(5) . . ?
N00L C02B H02C 109.8 . . ?
N00L C02B H02D 109.8 . . ?
C01Y C02B H02C 109.8 . . ?
C01Y C02B H02D 109.8 . . ?
H02C C02B H02D 108.3 . . ?
C01O C02C C02T 120.9(6) . . ?
C02X C02C C01O 117.8(6) . . ?
C02X C02C C02T 121.3(6) . . ?
C017 C02D C01F 113.8(5) . . ?
C017 C02D H02E 108.8 . . ?
C017 C02D H02F 108.8 . . ?
C01F C02D H02E 108.8 . . ?
C01F C02D H02F 108.8 . . ?
H02E C02D H02F 107.7 . . ?
C011 C02E H02G 119.2 . . ?
C011 C02E C031 121.6(6) . . ?
C031 C02E H02G 119.2 . . ?
C01X C02F H02H 118.3 . . ?
C02M C02F C01X 123.4(6) . . ?
C02M C02F H02H 118.3 . . ?
N00M C02G C01G 111.1(5) . . ?
N00M C02G H02I 109.4 . . ?
N00M C02G H02J 109.4 . . ?
C01G C02G H02I 109.4 . . ?
C01G C02G H02J 109.4 . . ?
H02I C02G H02J 108.0 . . ?
C01E C02H C02Z 123.9(6) . . ?
C01E C02H C03M 116.4(7) . . ?
C03M C02H C02Z 119.6(6) . . ?
C027 C02I C03D 123.4(6) . . ?
C027 C02I C03G 117.0(7) . . ?
C03G C02I C03D 119.5(7) . . ?
O006 C02J C00Y 113.6(5) . . ?
O006 C02J H02K 108.8 . . ?
O006 C02J H02L 108.8 . . ?
C00Y C02J H02K 108.8 . . ?
C00Y C02J H02L 108.8 . . ?
H02K C02J H02L 107.7 . . ?
C014 C02K C01P 111.5(5) . . ?
C014 C02K H02M 109.3 . . ?
C014 C02K H02N 109.3 . . ?
C01P C02K H02M 109.3 . . ?
C01P C02K H02N 109.3 . . ?
H02M C02K H02N 108.0 . . ?
C00X C02L C02R 117.3(6) . . ?
C00X C02L C032 122.0(6) . . ?
C02R C02L C032 120.7(6) . . ?
C01K C02M C03F 122.4(6) . . ?
C02F C02M C01K 116.5(6) . . ?
C02F C02M C03F 120.9(6) . . ?
O00J C02N C038 119.1(7) . . ?
O00J C02N C03B 119.3(7) . . ?
C038 C02N C03B 121.6(7) . . ?
O00E C02O C010 106.0(5) . . ?
O00E C02O H02O 110.5 . . ?
O00E C02O H02P 110.5 . . ?
C010 C02O H02O 110.5 . . ?
C010 C02O H02P 110.5 . . ?
H02O C02O H02P 108.7 . . ?
N00T C02P H02Q 127.3 . . ?
C01J C02P N00T 105.4(6) . . ?
C01J C02P H02Q 127.3 . . ?
O00B C02Q H02R 110.8 . . ?
O00B C02Q H02S 110.8 . . ?
O00B C02Q C03Y 104.6(6) . . ?
H02R C02Q H02S 108.9 . . ?
C03Y C02Q H02R 110.8 . . ?
C03Y C02Q H02S 110.8 . . ?
C02L C02R H02T 119.0 . . ?
C02U C02R C02L 122.0(7) . . ?
C02U C02R H02T 119.0 . . ?
C027 C02S C032 122.9(6) . . ?
C027 C02S C03Q 118.4(7) . . ?
C03Q C02S C032 118.6(7) . . ?
C024 C02T C02C 116.0(5) . . ?
C024 C02T H02U 108.3 . . ?
C024 C02T H02V 108.3 . . ?
C02C C02T H02U 108.3 . . ?
C02C C02T H02V 108.3 . . ?
H02U C02T H02V 107.4 . . ?
C026 C02U C02R 119.3(7) . . ?
C026 C02U H02W 120.3 . . ?
C02R C02U H02W 120.3 . . ?
C01I C02V C03H 108.9(6) . . ?
C01I C02V C03O 110.8(5) . . ?
C03H C02V C03O 108.6(6) . . ?
C03N C02V C01I 110.2(5) . . ?
C03N C02V C03H 111.1(6) . . ?
C03N C02V C03O 107.3(6) . . ?
C01T C02W H02X 119.1 . . ?
C031 C02W C01T 121.9(6) . . ?
C031 C02W H02X 119.1 . . ?
C02C C02X H02Y 118.2 . . ?
C02C C02X C03J 123.6(7) . . ?
C03J C02X H02Y 118.2 . . ?
C023 C02Y H02Z 118.7 . . ?
C03A C02Y C023 122.6(6) . . ?
C03A C02Y H02Z 118.7 . . ?
C019 C02Z H02 109.2 . . ?
C019 C02Z H 109.2 . . ?
C02H C02Z C019 112.1(5) . . ?
C02H C02Z H02 109.2 . . ?
C02H C02Z H 109.2 . . ?
H02 C02Z H 107.9 . . ?
C043 N030 C1Z 104.9(8) . . ?
N0AA N030 C043 117.9(7) . . ?
N0AA N030 C1Z 137.1(8) . . ?
C02E C031 H031 120.9 . . ?
C02W C031 C02E 118.1(7) . . ?
C02W C031 H031 120.9 . . ?
C02L C032 H03A 107.7 . . ?
C02L C032 H03B 107.7 . . ?
C02S C032 C02L 118.5(5) . . ?
C02S C032 H03A 107.7 . . ?
C02S C032 H03B 107.7 . . ?
H03A C032 H03B 107.1 . . ?
C01H C033 C03C 116.2(6) . . ?
C01H C033 C03S 123.3(6) . . ?
C03C C033 C03S 120.3(6) . . ?
C028 C034 C037 116.9(6) . . ?
C028 C034 C045 121.0(7) . . ?
C037 C034 C045 122.0(7) . . ?
C01X C035 C04Y 110.1(7) . . ?
C01X C035 C0AA 110.9(7) . . ?
C01X C035 C1AA 106.6(7) . . ?
C01X C035 C1D 108.9(7) . . ?
C01X C035 C1E 109.8(8) . . ?
C01X C035 C1F 115.8(8) . . ?
C0AA C035 C04Y 100.9(10) . . ?
C1AA C035 C1D 105.7(10) . . ?
C1E C035 C1AA 111.7(11) . . ?
C1E C035 C1D 113.7(11) . . ?
C1F C035 C04Y 109.8(11) . . ?
C1F C035 C0AA 108.3(10) . . ?
C01A C036 C021 110.9(5) . . ?
C01A C036 H03C 109.5 . . ?
C01A C036 H03D 109.5 . . ?
C021 C036 H03C 109.5 . . ?
C021 C036 H03D 109.5 . . ?
H03C C036 H03D 108.0 . . ?
C025 C037 C034 122.2(6) . . ?
C025 C037 H037 118.9 . . ?
C034 C037 H037 118.9 . . ?
C02N C038 C03F 120.8(7) . . ?
C02N C038 C03T 117.2(8) . . ?
C03T C038 C03F 121.9(8) . . ?
C021 C039 H039 119.0 . . ?
C021 C039 C03J 121.9(7) . . ?
C03J C039 H039 119.0 . . ?
C022 C03A C02Y 116.3(6) . . ?
C022 C03A C03Z 120.9(6) . . ?
C02Y C03A C03Z 122.8(6) . . ?
C02N C03B C03S 123.5(7) . . ?
C03I C03B C02N 116.7(8) . . ?
C03I C03B C03S 119.7(8) . . ?
C033 C03C H03E 118.6 . . ?
C03E C03C C033 122.9(7) . . ?
C03E C03C H03E 118.6 . . ?
C01T C03D C02I 116.2(5) . . ?
C01T C03D H03F 108.2 . . ?
C01T C03D H03G 108.2 . . ?
C02I C03D H03F 108.2 . . ?
C02I C03D H03G 108.2 . . ?
H03F C03D H03G 107.4 . . ?
C01V C03E C044 119.6(7) . . ?
C03C C03E C01V 117.9(6) . . ?
C03C C03E C044 122.4(7) . . ?
C02M C03F C038 112.0(6) . . ?
C02M C03F H03H 109.2 . . ?
C02M C03F H03I 109.2 . . ?
C038 C03F H03H 109.2 . . ?
C038 C03F H03I 109.2 . . ?
H03H C03F H03I 107.9 . . ?
C02I C03G H03J 119.5 . . ?
C03R C03G C02I 120.9(8) . . ?
C03R C03G H03J 119.5 . . ?
C02V C03H H03K 109.5 . . ?
C02V C03H H03L 109.5 . . ?
C02V C03H H03M 109.5 . . ?
H03K C03H H03L 109.5 . . ?
H03K C03H H03M 109.5 . . ?
H03L C03H H03M 109.5 . . ?
C03B C03I H03N 118.2 . . ?
C03W C03I C03B 123.6(8) . . ?
C03W C03I H03N 118.2 . . ?
C02X C03J C039 117.4(7) . . ?
C02X C03J C049 121.3(7) . . ?
C039 C03J C049 121.3(7) . . ?
C024 C03K H03O 117.8 . . ?
C024 C03K C040 124.4(8) . . ?
C040 C03K H03O 117.8 . . ?
C023 C03L C025 109.8(6) . . ?
C023 C03L H03P 109.7 . . ?
C023 C03L H03Q 109.7 . . ?
C025 C03L H03P 109.7 . . ?
C025 C03L H03Q 109.7 . . ?
H03P C03L H03Q 108.2 . . ?
C02H C03M H03R 118.7 . . ?
C040 C03M C02H 122.5(7) . . ?
C040 C03M H03R 118.7 . . ?
C02V C03N H03S 109.5 . . ?
C02V C03N H03T 109.5 . . ?
C02V C03N H03U 109.5 . . ?
H03S C03N H03T 109.5 . . ?
H03S C03N H03U 109.5 . . ?
H03T C03N H03U 109.5 . . ?
C02V C03O H03V 109.5 . . ?
C02V C03O H03W 109.5 . . ?
C02V C03O H03X 109.5 . . ?
H03V C03O H03W 109.5 . . ?
H03V C03O H03X 109.5 . . ?
H03W C03O H03X 109.5 . . ?
O00I C03P HA 109.2 . . ?
O00I C03P HB 109.2 . . ?
O00I C03P H03Y 111.1 . . ?
O00I C03P HC 111.1 . . ?
O00I C03P C1 103.2(7) . . ?
O00I C03P C1Z 112.2(7) . . ?
HA C03P HB 107.9 . . ?
H03Y C03P HC 109.1 . . ?
C1 C03P H03Y 111.1 . . ?
C1 C03P HC 111.1 . . ?
C1Z C03P HA 109.2 . . ?
C1Z C03P HB 109.2 . . ?
C02S C03Q H03Z 120.1 . . ?
C03R C03Q C02S 119.7(8) . . ?
C03R C03Q H03Z 120.1 . . ?
C03G C03R H03 119.8 . . ?
C03Q C03R C03G 120.4(7) . . ?
C03Q C03R H03 119.8 . . ?
C033 C03S H1 109.1 . . ?
C033 C03S HD 109.1 . . ?
C03B C03S C033 112.7(6) . . ?
C03B C03S H1 109.1 . . ?
C03B C03S HD 109.1 . . ?
H1 C03S HD 107.8 . . ?
C038 C03T H2 118.4 . . ?
C03W C03T C038 123.2(8) . . ?
C03W C03T H2 118.4 . . ?
O00F C03U HE 108.9 . . ?
O00F C03U HF 108.9 . . ?
O00F C03U H3 110.0 . . ?
O00F C03U HG 110.0 . . ?
O00F C03U C0 113.4(8) . . ?
O00F C03U C1Y 108.7(8) . . ?
HE C03U HF 107.7 . . ?
H3 C03U HG 108.3 . . ?
C0 C03U HE 108.9 . . ?
C0 C03U HF 108.9 . . ?
C1Y C03U H3 110.0 . . ?
C1Y C03U HG 110.0 . . ?
C043 C0 C03U 136.8(9) . . ?
C043 C0 N046 109.0(10) . . ?
N046 C0 C03U 114.2(8) . . ?
C03I C03W C04F 122.8(7) . . ?
C03T C03W C03I 117.8(7) . . ?
C03T C03W C04F 119.3(7) . . ?
C03P C1 H1A 110.2 . . ?
C03P C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N10 C1 C03P 107.5(9) . . ?
N10 C1 H1A 110.2 . . ?
N10 C1 H1B 110.2 . . ?
N00T C03Y C02Q 110.3(6) . . ?
N00T C03Y H4 109.6 . . ?
N00T C03Y HH 109.6 . . ?
C02Q C03Y H4 109.6 . . ?
C02Q C03Y HH 109.6 . . ?
H4 C03Y HH 108.1 . . ?
C03A C03Z C12 109.9(8) . . ?
C03A C03Z C13 109(2) . . ?
C03A C03Z C15 110.2(11) . . ?
C03A C03Z C1P 113.6(7) . . ?
C03A C03Z C1Q 115.9(16) . . ?
C03A C03Z C1R 109.8(7) . . ?
C12 C03Z C1R 105.3(11) . . ?
C13 C03Z C15 108.9(13) . . ?
C13 C03Z C1Q 107(2) . . ?
C15 C03Z C1Q 105.8(12) . . ?
C1P C03Z C12 112.7(12) . . ?
C1P C03Z C1R 104.9(11) . . ?
C03K C040 C04D 121.3(8) . . ?
C03M C040 C03K 116.0(7) . . ?
C03M C040 C04D 122.7(7) . . ?
C051 O042 H042 109.5 . . ?
N030 C043 H043 129.4 . . ?
C0 C043 N030 101.2(9) . . ?
C0 C043 H043 129.4 . . ?
C03E C044 C1S 109.6(9) . . ?
C4 C044 C03E 108.1(10) . . ?
C4 C044 C1S 106.8(9) . . ?
C8 C044 C03E 113.3(7) . . ?
C8 C044 C11 111.1(9) . . ?
C11 C044 C03E 107.2(8) . . ?
C1T C044 C03E 108.9(8) . . ?
C1T C044 C8 107.2(9) . . ?
C1T C044 C11 109.1(9) . . ?
C1U C044 C03E 112.4(9) . . ?
C1U C044 C4 109.4(9) . . ?
C1U C044 C1S 110.2(9) . . ?
C034 C045 C2 108.0(10) . . ?
C034 C045 C17 110.3(8) . . ?
C034 C045 C19 114.2(8) . . ?
C034 C045 C1J 115.4(12) . . ?
C034 C045 C1K 104.7(11) . . ?
C034 C045 C1L 108.5(8) . . ?
C2 C045 C1K 107.2(10) . . ?
C19 C045 C17 106.6(10) . . ?
C19 C045 C1L 112.3(12) . . ?
C1J C045 C2 113.2(11) . . ?
C1J C045 C1K 107.7(10) . . ?
C1L C045 C17 104.6(13) . . ?
N0AA N046 C0 111.4(8) . . ?
C045 C2 H2A 109.5 . . ?
C045 C2 H2B 109.5 . . ?
C045 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C04F C3 H3A 109.5 . . ?
C04F C3 H3B 109.5 . . ?
C04F C3 H3C 109.5 . . ?
C03J C049 C18 105.5(9) . . ?
C03J C049 C1H 111.1(14) . . ?
C03J C049 C1I 106(2) . . ?
C6 C049 C03J 110.0(10) . . ?
C6 C049 C18 113.8(15) . . ?
C6 C049 C1G 102.1(14) . . ?
C7 C049 C03J 115.1(12) . . ?
C7 C049 C1H 108.5(12) . . ?
C7 C049 C1I 107.9(14) . . ?
C1G C049 C03J 110.3(10) . . ?
C1G C049 C18 115.1(16) . . ?
C1H C049 C1I 107.4(14) . . ?
C044 C4 H4A 109.5 . . ?
C044 C4 H4B 109.5 . . ?
C044 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O029 C04C H04H 109.5 . . ?
O029 C04C H04I 109.5 . . ?
O029 C04C H04J 109.5 . . ?
H04H C04C H04I 109.5 . . ?
H04H C04C H04J 109.5 . . ?
H04I C04C H04J 109.5 . . ?
C040 C04D C9 102.4(16) . . ?
C5 C04D C040 106.3(18) . . ?
C5 C04D C9 111.0(14) . . ?
C16 C04D C040 108.9(10) . . ?
C1M C04D C040 113.9(12) . . ?
C1M C04D C5 113.2(11) . . ?
C1M C04D C9 109.5(12) . . ?
C1N C04D C040 109.6(9) . . ?
C1N C04D C16 111.8(14) . . ?
C1N C04D C1O 111.0(15) . . ?
C1O C04D C040 109.8(10) . . ?
C1O C04D C16 105.8(14) . . ?
C04D C5 H5A 109.5 . . ?
C04D C5 H5B 109.5 . . ?
C04D C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C03W C04F C1V 105.3(7) . . ?
C3 C04F C03W 113.7(15) . . ?
C3 C04F C10 111.1(11) . . ?
C3 C04F C14 116.7(13) . . ?
C10 C04F C03W 96.9(12) . . ?
C14 C04F C03W 109.5(15) . . ?
C14 C04F C10 106.9(11) . . ?
C1W C04F C03W 110.7(9) . . ?
C1W C04F C1V 105.8(9) . . ?
C1X C04F C03W 114.0(8) . . ?
C1X C04F C1V 112.0(10) . . ?
C1X C04F C1W 108.8(10) . . ?
H04K C04G H04L 109.5 . . ?
H04K C04G H04M 109.5 . . ?
H04L C04G H04M 109.5 . . ?
O04J C04G H04K 109.5 . . ?
O04J C04G H04L 109.5 . . ?
O04J C04G H04M 109.5 . . ?
C049 C6 H6A 109.5 . . ?
C049 C6 H6B 109.5 . . ?
C049 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cl02 C04I H04Q 109.4 . . ?
Cl02 C04I H04R 109.4 . . ?
Cl2 C04I Cl02 111.1(5) . . ?
Cl2 C04I H04Q 109.4 . . ?
Cl2 C04I H04R 109.4 . . ?
H04Q C04I H04R 108.0 . . ?
C04G O04J H04N 124.8 . . ?
C049 C7 H7A 109.5 . . ?
C049 C7 H7B 109.5 . . ?
C049 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C044 C8 H8A 109.5 . . ?
C044 C8 H8B 109.5 . . ?
C044 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C04D C9 H9A 109.5 . . ?
C04D C9 H9B 109.5 . . ?
C04D C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Cl04 C04N Cl0A 107.3(10) . . ?
Cl04 C04N H04D 110.3 . . ?
Cl04 C04N H04E 110.3 . . ?
Cl04 C04N H04F 107.9 . . ?
Cl04 C04N H04G 107.9 . . ?
Cl0A C04N H04D 110.3 . . ?
Cl0A C04N H04E 110.3 . . ?
H04D C04N H04E 108.5 . . ?
H04F C04N H04G 107.2 . . ?
Cl7 C04N Cl04 117.7(12) . . ?
Cl7 C04N H04F 107.9 . . ?
Cl7 C04N H04G 107.9 . . ?
C04F C10 H10A 109.5 . . ?
C04F C10 H10B 109.5 . . ?
C04F C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl01 C04P H04O 109.1 . . ?
Cl01 C04P H04P 109.1 . . ?
Cl03 C04P Cl01 112.7(5) . . ?
Cl03 C04P H04O 109.1 . . ?
Cl03 C04P H04P 109.1 . . ?
H04O C04P H04P 107.8 . . ?
C044 C11 H11A 109.5 . . ?
C044 C11 H11B 109.5 . . ?
C044 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C03Z C12 H12A 109.5 . . ?
C03Z C12 H12B 109.5 . . ?
C03Z C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C03Z C13 H13A 109.5 . . ?
C03Z C13 H13B 109.5 . . ?
C03Z C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C04F C14 H14A 109.5 . . ?
C04F C14 H14B 109.5 . . ?
C04F C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C03Z C15 H15A 109.5 . . ?
C03Z C15 H15B 109.5 . . ?
C03Z C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C04D C16 H16A 109.5 . . ?
C04D C16 H16B 109.5 . . ?
C04D C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C045 C17 H17A 109.5 . . ?
C045 C17 H17B 109.5 . . ?
C045 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N04Z N04X C1Y 105.2(10) . . ?
C035 C04Y H04A 109.5 . . ?
C035 C04Y H04B 109.5 . . ?
C035 C04Y H04C 109.5 . . ?
H04A C04Y H04B 109.5 . . ?
H04A C04Y H04C 109.5 . . ?
H04B C04Y H04C 109.5 . . ?
N04X N04Z N10 110.0(10) . . ?
C049 C18 H18A 109.5 . . ?
C049 C18 H18B 109.5 . . ?
C049 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O042 C051 H05A 109.5 . . ?
O042 C051 H05B 109.5 . . ?
O042 C051 H05C 109.5 . . ?
H05A C051 H05B 109.5 . . ?
H05A C051 H05C 109.5 . . ?
H05B C051 H05C 109.5 . . ?
C045 C19 H19A 109.5 . . ?
C045 C19 H19B 109.5 . . ?
C045 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl00 C1B H1BA 108.8 . . ?
Cl00 C1B H1BB 108.8 . . ?
Cl1 C1B Cl00 113.8(10) . . ?
Cl1 C1B H1BA 108.8 . . ?
Cl1 C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
N04Z N10 C1 104.3(11) . . ?
N04Z N10 C1C 108.3(10) . . ?
C1C N10 C1 146.4(12) . . ?
N10 C1C H1C 127.2 . . ?
C1Y C1C N10 105.7(12) . . ?
C1Y C1C H1C 127.2 . . ?
C035 C0AA H0AA 109.5 . . ?
C035 C0AA H0AB 109.5 . . ?
C035 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C035 C1AA H1AA 109.5 . . ?
C035 C1AA H1AB 109.5 . . ?
C035 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C035 C1D H1DA 109.5 . . ?
C035 C1D H1DB 109.5 . . ?
C035 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C035 C1E H1EA 109.5 . . ?
C035 C1E H1EB 109.5 . . ?
C035 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C035 C1F H1FA 109.5 . . ?
C035 C1F H1FB 109.5 . . ?
C035 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C049 C1G H1GA 109.5 . . ?
C049 C1G H1GB 109.5 . . ?
C049 C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C049 C1H H1HA 109.5 . . ?
C049 C1H H1HB 109.5 . . ?
C049 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C049 C1I H1IA 109.5 . . ?
C049 C1I H1IB 109.5 . . ?
C049 C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C045 C1J H1JA 109.5 . . ?
C045 C1J H1JB 109.5 . . ?
C045 C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C045 C1K H1KA 109.5 . . ?
C045 C1K H1KB 109.5 . . ?
C045 C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?
C045 C1L H1LA 109.5 . . ?
C045 C1L H1LB 109.5 . . ?
C045 C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C04D C1M H1MA 109.5 . . ?
C04D C1M H1MB 109.5 . . ?
C04D C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C04D C1N H1NA 109.5 . . ?
C04D C1N H1NB 109.5 . . ?
C04D C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
C04D C1O H1OA 109.5 . . ?
C04D C1O H1OB 109.5 . . ?
C04D C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
C03Z C1P H1PA 109.5 . . ?
C03Z C1P H1PB 109.5 . . ?
C03Z C1P H1PC 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
C03Z C1Q H1QA 109.5 . . ?
C03Z C1Q H1QB 109.5 . . ?
C03Z C1Q H1QC 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C03Z C1R H1RA 109.5 . . ?
C03Z C1R H1RB 109.5 . . ?
C03Z C1R H1RC 109.5 . . ?
H1RA C1R H1RB 109.5 . . ?
H1RA C1R H1RC 109.5 . . ?
H1RB C1R H1RC 109.5 . . ?
C044 C1S H1SA 109.5 . . ?
C044 C1S H1SB 109.5 . . ?
C044 C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C044 C1T H1TA 109.5 . . ?
C044 C1T H1TB 109.5 . . ?
C044 C1T H1TC 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C044 C1U H1UA 109.5 . . ?
C044 C1U H1UB 109.5 . . ?
C044 C1U H1UC 109.5 . . ?
H1UA C1U H1UB 109.5 . . ?
H1UA C1U H1UC 109.5 . . ?
H1UB C1U H1UC 109.5 . . ?
C04F C1V H1VA 109.5 . . ?
C04F C1V H1VB 109.5 . . ?
C04F C1V H1VC 109.5 . . ?
H1VA C1V H1VB 109.5 . . ?
H1VA C1V H1VC 109.5 . . ?
H1VB C1V H1VC 109.5 . . ?
C04F C1W H1WA 109.5 . . ?
C04F C1W H1WB 109.5 . . ?
C04F C1W H1WC 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C04F C1X H1XA 109.5 . . ?
C04F C1X H1XB 109.5 . . ?
C04F C1X H1XC 109.5 . . ?
H1XA C1X H1XB 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
N04X C1Y C03U 117.2(11) . . ?
C1C C1Y C03U 132.3(12) . . ?
C1C C1Y N04X 110.5(13) . . ?
N030 C1Z C03P 119.8(9) . . ?
N030 C1Z H1ZA 107.4 . . ?
N030 C1Z H1ZB 107.4 . . ?
C03P C1Z H1ZA 107.4 . . ?
C03P C1Z H1ZB 107.4 . . ?
H1ZA C1Z H1ZB 106.9 . . ?
Cl1A C2AA Cl 124.1(11) . . ?
Cl1A C2AA H2AC 106.3 . . ?
Cl1A C2AA H2AD 106.3 . . ?
Cl1A C2AA H2AA 112.9 . . ?
Cl1A C2AA H2AB 112.9 . . ?
Cl1A C2AA Cl3 94.1(10) . . ?
Cl C2AA H2AC 106.3 . . ?
Cl C2AA H2AD 106.3 . . ?
H2AC C2AA H2AD 106.4 . . ?
H2AA C2AA H2AB 110.3 . . ?
Cl3 C2AA H2AA 112.9 . . ?
Cl3 C2AA H2AB 112.9 . . ?
N030 N0AA N046 98.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O006 C00U C013 C01R 177.1(4) . . . . ?
O006 C00U C013 C01W -2.5(7) . . . . ?
O006 C00U C015 C01N 5.2(7) . . . . ?
O006 C00U C015 C01U -175.9(4) . . . . ?
O007 C00X C016 C01W 1.8(8) . . . . ?
O007 C00X C016 C026 -178.9(5) . . . . ?
O007 C00X C02L C02R 178.8(6) . . . . ?
O007 C00X C02L C032 -1.2(9) . . . . ?
O009 C00Z C01F C018 -179.1(5) . . . . ?
O009 C00Z C01F C02D 0.5(8) . . . . ?
O009 C00Z C01P C020 178.5(5) . . . . ?
O009 C00Z C01P C02K 0.9(8) . . . . ?
O00A C01E C024 C02T -6.3(8) . . . . ?
O00A C01E C024 C03K 173.3(6) . . . . ?
O00A C01E C02H C02Z 7.5(8) . . . . ?
O00A C01E C02H C03M -173.6(5) . . . . ?
O00A C01Y C02B N00L 170.8(5) . . . . ?
O00B C01H C033 C03C -177.4(6) . . . . ?
O00B C01H C033 C03S 6.0(9) . . . . ?
O00B C02Q C03Y N00T -173.8(7) . . . . ?
O00D C01O C021 C036 -6.4(8) . . . . ?
O00D C01O C021 C039 176.2(6) . . . . ?
O00D C01O C02C C02T 3.1(8) . . . . ?
O00D C01O C02C C02X -176.2(5) . . . . ?
O00E C027 C02I C03D 7.4(9) . . . . ?
O00E C027 C02I C03G -175.1(5) . . . . ?
O00E C027 C02S C032 -6.1(8) . . . . ?
O00E C027 C02S C03Q 177.2(5) . . . . ?
O00F C01B C01T C02W 177.9(6) . . . . ?
O00F C01B C01T C03D -5.2(9) . . . . ?
O00F C03U C0 C043 -87.3(18) . . . . ?
O00F C03U C0 N046 92.3(12) . . . . ?
O00F C03U C1Y N04X -72.1(16) . . . . ?
O00F C03U C1Y C1C 106.6(18) . . . . ?
O00G C01C C025 C037 178.8(5) . . . . ?
O00G C01C C025 C03L -3.1(8) . . . . ?
O00G C01G C02G N00M -71.5(7) . . . . ?
O00H C01L C023 C02Y -179.2(6) . . . . ?
O00H C01L C023 C03L 2.7(10) . . . . ?
O00I C01K C02M C02F 176.7(5) . . . . ?
O00I C01K C02M C03F -7.5(8) . . . . ?
O00I C03P C1 N10 64.5(12) . . . . ?
O00I C03P C1Z N030 72.7(11) . . . . ?
O00J C02N C038 C03F 5.4(11) . . . . ?
O00J C02N C038 C03T -178.4(6) . . . . ?
O00J C02N C03B C03I 178.0(6) . . . . ?
O00J C02N C03B C03S -3.3(11) . . . . ?
N00L N00N N00O C010 -0.3(7) . . . . ?
N00M N00Q N00R C00Y 0.5(7) . . . . ?
N00M C00W C00Y N00R 0.1(7) . . . . ?
N00M C00W C00Y C02J 176.2(6) . . . . ?
N00N N00L C01M C010 -0.8(7) . . . . ?
N00N N00L C02B C01Y 42.3(8) . . . . ?
N00N N00O C010 C01M -0.2(7) . . . . ?
N00N N00O C010 C02O 179.6(6) . . . . ?
N00O C010 C01M N00L 0.6(7) . . . . ?
N00O C010 C02O O00E -172.6(5) . . . . ?
N00Q N00M C00W C00Y 0.2(7) . . . . ?
N00Q N00M C02G C01G -109.4(6) . . . . ?
N00Q N00R C00Y C00W -0.4(7) . . . . ?
N00Q N00R C00Y C02J -176.7(5) . . . . ?
N00R C00Y C02J O006 -69.0(8) . . . . ?
N00S C01J C02A O007 172.2(5) . . . . ?
N00S C01J C02P N00T 1.2(7) . . . . ?
C00U O006 C02J C00Y 105.2(6) . . . . ?
C00U C013 C01R C01S 0.3(8) . . . . ?
C00U C013 C01W C016 -61.1(7) . . . . ?
C00U C015 C01N C011 60.3(7) . . . . ?
C00U C015 C01U C01S -2.7(8) . . . . ?
C00W N00M N00Q N00R -0.4(7) . . . . ?
C00W N00M C02G C01G 64.4(8) . . . . ?
C00W C00Y C02J O006 115.5(7) . . . . ?
C00X O007 C02A C01J -173.0(4) . . . . ?
C00X C016 C01W C013 -51.1(8) . . . . ?
C00X C016 C026 C02U -0.3(9) . . . . ?
C00X C02L C02R C02U 0.4(11) . . . . ?
C00X C02L C032 C02S 48.0(10) . . . . ?
C00Z C01F C02D C017 -79.2(7) . . . . ?
C00Z C01P C020 C01I 0.3(9) . . . . ?
C00Z C01P C02K C014 80.6(7) . . . . ?
C011 C01B C01T C02W -4.2(10) . . . . ?
C011 C01B C01T C03D 172.7(6) . . . . ?
C011 C02E C031 C02W -1.6(10) . . . . ?
C012 C017 C01K O00I -177.4(5) . . . . ?
C012 C017 C01K C02M 4.0(8) . . . . ?
C012 C017 C02D C01F -77.2(7) . . . . ?
C012 C01X C02F C02M 3.0(9) . . . . ?
C012 C01X C035 C04Y 55.9(11) . . . . ?
C012 C01X C035 C0AA -54.9(10) . . . . ?
C012 C01X C035 C1AA -122.7(10) . . . . ?
C012 C01X C035 C1D 123.6(9) . . . . ?
C012 C01X C035 C1E -1.6(11) . . . . ?
C012 C01X C035 C1F -178.8(9) . . . . ?
C013 C00U C015 C01N -171.7(5) . . . . ?
C013 C00U C015 C01U 7.2(8) . . . . ?
C013 C01R C01S C01U 3.9(8) . . . . ?
C014 C01H C033 C03C 4.6(9) . . . . ?
C014 C01H C033 C03S -172.0(6) . . . . ?
C014 C01V C03E C03C 1.4(10) . . . . ?
C014 C01V C03E C044 -175.5(6) . . . . ?
C015 C00U C013 C01R -5.9(8) . . . . ?
C015 C00U C013 C01W 174.5(5) . . . . ?
C016 C00X C02L C02R -0.1(10) . . . . ?
C016 C00X C02L C032 179.8(6) . . . . ?
C016 C026 C02U C02R 0.5(11) . . . . ?
C017 C012 C01X C02F -3.7(8) . . . . ?
C017 C012 C01X C035 177.6(5) . . . . ?
C017 C01K C02M C02F -4.7(8) . . . . ?
C017 C01K C02M C03F 171.2(6) . . . . ?
C018 C01F C02D C017 100.4(7) . . . . ?
C018 C01I C020 C01P 1.7(9) . . . . ?
C018 C01I C02V C03H 59.0(8) . . . . ?
C018 C01I C02V C03N -63.1(8) . . . . ?
C018 C01I C02V C03O 178.3(6) . . . . ?
C019 C01L C023 C02Y 2.3(10) . . . . ?
C019 C01L C023 C03L -175.8(6) . . . . ?
C019 C022 C03A C02Y -3.2(12) . . . . ?
C019 C022 C03A C03Z 178.8(7) . . . . ?
C01A C01C C025 C037 -4.2(8) . . . . ?
C01A C01C C025 C03L 173.9(5) . . . . ?
C01A C028 C034 C037 -3.1(9) . . . . ?
C01A C028 C034 C045 174.0(6) . . . . ?
C01B O00F C03U C0 -105.7(7) . . . . ?
C01B O00F C03U C1Y -131.5(8) . . . . ?
C01B C011 C01N C015 61.1(8) . . . . ?
C01B C011 C02E C031 0.9(9) . . . . ?
C01B C01T C02W C031 3.4(10) . . . . ?
C01B C01T C03D C02I -56.6(9) . . . . ?
C01C O00G C01G C02G -162.3(5) . . . . ?
C01C C01A C028 C034 1.0(9) . . . . ?
C01C C01A C036 C021 106.9(7) . . . . ?
C01C C025 C037 C034 1.9(9) . . . . ?
C01C C025 C03L C023 -109.0(7) . . . . ?
C01E O00A C01Y C02B 176.6(5) . . . . ?
C01E C024 C02T C02C -99.0(7) . . . . ?
C01E C024 C03K C040 0.0(11) . . . . ?
C01E C02H C02Z C019 99.0(7) . . . . ?
C01E C02H C03M C040 0.8(10) . . . . ?
C01F C00Z C01P C020 -1.9(8) . . . . ?
C01F C00Z C01P C02K -179.5(5) . . . . ?
C01F C018 C01I C020 -2.3(9) . . . . ?
C01F C018 C01I C02V 178.5(6) . . . . ?
C01G O00G C01C C01A 84.9(6) . . . . ?
C01G O00G C01C C025 -98.0(6) . . . . ?
C01H O00B C02Q C03Y 174.4(6) . . . . ?
C01H C014 C01V C03E 1.9(9) . . . . ?
C01H C014 C02K C01P -101.9(7) . . . . ?
C01H C033 C03C C03E -1.1(10) . . . . ?
C01H C033 C03S C03B 97.6(8) . . . . ?
C01I C018 C01F C00Z 0.8(9) . . . . ?
C01I C018 C01F C02D -178.7(6) . . . . ?
C01J N00S N01Q N00T -0.5(7) . . . . ?
C01K O00I C03P C1 174.9(6) . . . . ?
C01K O00I C03P C1Z -164.0(6) . . . . ?
C01K C017 C02D C01F 99.3(6) . . . . ?
C01K C02M C03F C038 -101.9(7) . . . . ?
C01L C019 C022 C03A 2.9(11) . . . . ?
C01L C019 C02Z C02H -81.4(8) . . . . ?
C01L C023 C02Y C03A -2.8(11) . . . . ?
C01L C023 C03L C025 80.2(8) . . . . ?
C01M N00L N00N N00O 0.7(7) . . . . ?
C01M N00L C02B C01Y -135.1(6) . . . . ?
C01M C010 C02O O00E 7.2(10) . . . . ?
C01N C011 C01B O00F -5.2(9) . . . . ?
C01N C011 C01B C01T 176.8(5) . . . . ?
C01N C011 C02E C031 -173.9(6) . . . . ?
C01N C015 C01U C01S 176.2(5) . . . . ?
C01O C021 C036 C01A -73.4(8) . . . . ?
C01O C021 C039 C03J 0.5(10) . . . . ?
C01O C02C C02T C024 75.9(7) . . . . ?
C01O C02C C02X C03J -0.4(10) . . . . ?
C01P C00Z C01F C018 1.4(8) . . . . ?
C01P C00Z C01F C02D -179.1(5) . . . . ?
N01Q N00S C01J C02A 177.2(6) . . . . ?
N01Q N00S C01J C02P -0.5(7) . . . . ?
N01Q N00T C02P C01J -1.6(7) . . . . ?
N01Q N00T C03Y C02Q -54.0(10) . . . . ?
C01R C013 C01W C016 119.3(6) . . . . ?
C01R C01S C01U C015 -2.6(8) . . . . ?
C01T C02W C031 C02E -0.6(10) . . . . ?
C01U C015 C01N C011 -118.6(6) . . . . ?
C01V C014 C01H O00B 177.0(5) . . . . ?
C01V C014 C01H C033 -5.0(9) . . . . ?
C01V C014 C02K C01P 72.9(7) . . . . ?
C01V C03E C044 C4 104.4(10) . . . . ?
C01V C03E C044 C8 -39.3(12) . . . . ?
C01V C03E C044 C11 -162.2(9) . . . . ?
C01V C03E C044 C1S -11.7(10) . . . . ?
C01V C03E C044 C1T 79.9(11) . . . . ?
C01V C03E C044 C1U -134.7(9) . . . . ?
C01W C013 C01R C01S 179.9(5) . . . . ?
C01W C016 C026 C02U 179.0(6) . . . . ?
C01X C012 C017 C01K 0.4(8) . . . . ?
C01X C012 C017 C02D 177.0(5) . . . . ?
C01X C02F C02M C01K 1.1(9) . . . . ?
C01X C02F C02M C03F -174.8(6) . . . . ?
C01Y O00A C01E C024 -94.4(6) . . . . ?
C01Y O00A C01E C02H 85.7(6) . . . . ?
C020 C01I C02V C03H -120.1(7) . . . . ?
C020 C01I C02V C03N 117.8(7) . . . . ?
C020 C01I C02V C03O -0.8(9) . . . . ?
C020 C01P C02K C014 -97.0(6) . . . . ?
C021 C01O C02C C02T -179.8(5) . . . . ?
C021 C01O C02C C02X 0.9(9) . . . . ?
C021 C039 C03J C02X 0.0(11) . . . . ?
C021 C039 C03J C049 -179.6(7) . . . . ?
C022 C019 C01L O00H 179.2(6) . . . . ?
C022 C019 C01L C023 -2.4(10) . . . . ?
C022 C019 C02Z C02H 98.4(8) . . . . ?
C022 C03A C03Z C12 -59.2(12) . . . . ?
C022 C03A C03Z C13 89.2(19) . . . . ?
C022 C03A C03Z C15 -151.2(12) . . . . ?
C022 C03A C03Z C1P 173.4(12) . . . . ?
C022 C03A C03Z C1Q -31.1(17) . . . . ?
C022 C03A C03Z C1R 56.2(12) . . . . ?
C023 C02Y C03A C022 3.1(12) . . . . ?
C023 C02Y C03A C03Z -178.9(7) . . . . ?
C024 C01E C02H C02Z -172.5(5) . . . . ?
C024 C01E C02H C03M 6.4(9) . . . . ?
C024 C03K C040 C03M 6.5(12) . . . . ?
C024 C03K C040 C04D -175.1(7) . . . . ?
C026 C016 C01W C013 129.7(6) . . . . ?
C027 O00E C02O C010 -178.1(5) . . . . ?
C027 C02I C03D C01T -44.8(9) . . . . ?
C027 C02I C03G C03R -3.0(9) . . . . ?
C027 C02S C032 C02L 50.3(9) . . . . ?
C027 C02S C03Q C03R -1.4(9) . . . . ?
C028 C01A C01C O00G 179.9(5) . . . . ?
C028 C01A C01C C025 2.8(8) . . . . ?
C028 C01A C036 C021 -67.6(7) . . . . ?
C028 C034 C037 C025 1.7(9) . . . . ?
C028 C034 C045 C2 -78.3(10) . . . . ?
C028 C034 C045 C17 14.2(10) . . . . ?
C028 C034 C045 C19 134.2(10) . . . . ?
C028 C034 C045 C1J 49.6(12) . . . . ?
C028 C034 C045 C1K 167.8(9) . . . . ?
C028 C034 C045 C1L -99.7(13) . . . . ?
C02A O007 C00X C016 -95.5(6) . . . . ?
C02A O007 C00X C02L 85.4(7) . . . . ?
C02A C01J C02P N00T -176.2(6) . . . . ?
C02B N00L N00N N00O -177.2(5) . . . . ?
C02B N00L C01M C010 176.8(6) . . . . ?
C02C C01O C021 C036 176.5(6) . . . . ?
C02C C01O C021 C039 -0.9(9) . . . . ?
C02C C02X C03J C039 0.0(11) . . . . ?
C02C C02X C03J C049 179.6(7) . . . . ?
C02D C017 C01K O00I 6.1(8) . . . . ?
C02D C017 C01K C02M -172.6(5) . . . . ?
C02E C011 C01B O00F -180.0(5) . . . . ?
C02E C011 C01B C01T 2.1(9) . . . . ?
C02E C011 C01N C015 -124.2(6) . . . . ?
C02F C01X C035 C04Y -122.7(10) . . . . ?
C02F C01X C035 C0AA 126.5(9) . . . . ?
C02F C01X C035 C1AA 58.7(10) . . . . ?
C02F C01X C035 C1D -55.0(10) . . . . ?
C02F C01X C035 C1E 179.9(9) . . . . ?
C02F C01X C035 C1F 2.6(11) . . . . ?
C02F C02M C03F C038 73.8(8) . . . . ?
C02G N00M N00Q N00R 174.4(5) . . . . ?
C02G N00M C00W C00Y -174.2(6) . . . . ?
C02H C01E C024 C02T 173.6(5) . . . . ?
C02H C01E C024 C03K -6.8(9) . . . . ?
C02H C03M C040 C03K -6.8(12) . . . . ?
C02H C03M C040 C04D 174.8(7) . . . . ?
C02I C027 C02S C032 175.5(6) . . . . ?
C02I C027 C02S C03Q -1.2(9) . . . . ?
C02I C03G C03R C03Q 0.7(10) . . . . ?
C02J O006 C00U C013 -112.1(5) . . . . ?
C02J O006 C00U C015 70.9(6) . . . . ?
C02K C014 C01H O00B -8.1(9) . . . . ?
C02K C014 C01H C033 169.9(6) . . . . ?
C02K C014 C01V C03E -173.3(6) . . . . ?
C02K C01P C020 C01I 178.0(6) . . . . ?
C02L C00X C016 C01W -179.2(6) . . . . ?
C02L C00X C016 C026 0.1(9) . . . . ?
C02L C02R C02U C026 -0.6(12) . . . . ?
C02N C038 C03F C02M 85.6(9) . . . . ?
C02N C038 C03T C03W 0.8(12) . . . . ?
C02N C03B C03I C03W 0.1(12) . . . . ?
C02N C03B C03S C033 -80.5(9) . . . . ?
C02O O00E C027 C02I -89.7(7) . . . . ?
C02O O00E C027 C02S 91.9(7) . . . . ?
C02O C010 C01M N00L -179.2(7) . . . . ?
C02P N00T N01Q N00S 1.3(8) . . . . ?
C02P N00T C03Y C02Q 128.0(8) . . . . ?
C02P C01J C02A O007 -10.6(9) . . . . ?
C02Q O00B C01H C014 -79.3(7) . . . . ?
C02Q O00B C01H C033 102.6(7) . . . . ?
C02R C02L C032 C02S -132.1(7) . . . . ?
C02S C027 C02I C03D -174.2(6) . . . . ?
C02S C027 C02I C03G 3.3(9) . . . . ?
C02S C03Q C03R C03G 1.6(10) . . . . ?
C02T C024 C03K C040 179.6(7) . . . . ?
C02T C02C C02X C03J -179.7(6) . . . . ?
C02V C01I C020 C01P -179.1(6) . . . . ?
C02W C01T C03D C02I 120.2(7) . . . . ?
C02X C02C C02T C024 -104.8(7) . . . . ?
C02X C03J C049 C6 56.6(14) . . . . ?
C02X C03J C049 C7 -164.7(11) . . . . ?
C02X C03J C049 C18 -66.4(14) . . . . ?
C02X C03J C049 C1G 168.6(14) . . . . ?
C02X C03J C049 C1H -40.8(14) . . . . ?
C02X C03J C049 C1I 75.8(15) . . . . ?
C02Y C023 C03L C025 -97.9(8) . . . . ?
C02Y C03A C03Z C12 122.9(11) . . . . ?
C02Y C03A C03Z C13 -88.7(19) . . . . ?
C02Y C03A C03Z C15 30.9(14) . . . . ?
C02Y C03A C03Z C1P -4.5(15) . . . . ?
C02Y C03A C03Z C1Q 151.0(15) . . . . ?
C02Y C03A C03Z C1R -121.7(11) . . . . ?
C02Z C019 C01L O00H -0.9(10) . . . . ?
C02Z C019 C01L C023 177.5(6) . . . . ?
C02Z C019 C022 C03A -176.9(7) . . . . ?
C02Z C02H C03M C040 179.7(7) . . . . ?
C032 C02L C02R C02U -179.6(7) . . . . ?
C032 C02S C03Q C03R -178.2(6) . . . . ?
C033 C03C C03E C01V -1.8(11) . . . . ?
C033 C03C C03E C044 175.0(6) . . . . ?
C035 C01X C02F C02M -178.3(5) . . . . ?
C036 C01A C01C O00G 5.2(8) . . . . ?
C036 C01A C01C C025 -171.8(5) . . . . ?
C036 C01A C028 C034 175.7(5) . . . . ?
C036 C021 C039 C03J -176.9(7) . . . . ?
C037 C025 C03L C023 69.0(8) . . . . ?
C037 C034 C045 C2 98.7(10) . . . . ?
C037 C034 C045 C17 -168.8(9) . . . . ?
C037 C034 C045 C19 -48.8(11) . . . . ?
C037 C034 C045 C1J -133.4(11) . . . . ?
C037 C034 C045 C1K -15.2(11) . . . . ?
C037 C034 C045 C1L 77.3(14) . . . . ?
C038 C02N C03B C03I -1.1(11) . . . . ?
C038 C02N C03B C03S 177.7(7) . . . . ?
C038 C03T C03W C03I -1.7(12) . . . . ?
C038 C03T C03W C04F -178.9(7) . . . . ?
C039 C021 C036 C01A 104.0(7) . . . . ?
C039 C03J C049 C6 -123.7(12) . . . . ?
C039 C03J C049 C7 14.9(14) . . . . ?
C039 C03J C049 C18 113.2(13) . . . . ?
C039 C03J C049 C1G -11.8(17) . . . . ?
C039 C03J C049 C1H 138.8(12) . . . . ?
C039 C03J C049 C1I -104.6(15) . . . . ?
C03B C02N C038 C03F -175.6(7) . . . . ?
C03B C02N C038 C03T 0.7(11) . . . . ?
C03B C03I C03W C03T 1.3(12) . . . . ?
C03B C03I C03W C04F 178.3(7) . . . . ?
C03C C033 C03S C03B -78.8(8) . . . . ?
C03C C03E C044 C4 -72.3(11) . . . . ?
C03C C03E C044 C8 144.0(10) . . . . ?
C03C C03E C044 C11 21.1(10) . . . . ?
C03C C03E C044 C1S 171.6(9) . . . . ?
C03C C03E C044 C1T -96.8(11) . . . . ?
C03C C03E C044 C1U 48.6(11) . . . . ?
C03D C01T C02W C031 -173.5(6) . . . . ?
C03D C02I C03G C03R 174.6(6) . . . . ?
C03F C038 C03T C03W 177.0(7) . . . . ?
C03G C02I C03D C01T 137.7(6) . . . . ?
C03I C03B C03S C033 98.2(8) . . . . ?
C03I C03W C04F C3 -3.6(13) . . . . ?
C03I C03W C04F C10 113.1(11) . . . . ?
C03I C03W C04F C14 -136.3(13) . . . . ?
C03I C03W C04F C1V -104.3(10) . . . . ?
C03I C03W C04F C1W 9.6(12) . . . . ?
C03I C03W C04F C1X 132.6(10) . . . . ?
C03K C024 C02T C02C 81.4(8) . . . . ?
C03K C040 C04D C5 -63.3(15) . . . . ?
C03K C040 C04D C9 53.3(14) . . . . ?
C03K C040 C04D C16 -167.2(11) . . . . ?
C03K C040 C04D C1M 171.4(11) . . . . ?
C03K C040 C04D C1N 70.3(15) . . . . ?
C03K C040 C04D C1O -51.8(16) . . . . ?
C03L C023 C02Y C03A 175.3(7) . . . . ?
C03L C025 C037 C034 -176.2(6) . . . . ?
C03M C02H C02Z C019 -79.8(8) . . . . ?
C03M C040 C04D C5 115.0(15) . . . . ?
C03M C040 C04D C9 -128.4(14) . . . . ?
C03M C040 C04D C16 11.0(13) . . . . ?
C03M C040 C04D C1M -10.3(13) . . . . ?
C03M C040 C04D C1N -111.5(14) . . . . ?
C03M C040 C04D C1O 126.4(14) . . . . ?
C03P O00I C01K C017 90.7(6) . . . . ?
C03P O00I C01K C02M -90.6(6) . . . . ?
C03P C1 N10 N04Z -112.3(14) . . . . ?
C03P C1 N10 C1C 53(3) . . . . ?
C03Q C02S C032 C02L -133.0(7) . . . . ?
C03S C033 C03C C03E 175.6(7) . . . . ?
C03S C03B C03I C03W -178.7(7) . . . . ?
C03T C038 C03F C02M -90.5(9) . . . . ?
C03T C03W C04F C3 173.4(11) . . . . ?
C03T C03W C04F C10 -69.9(11) . . . . ?
C03T C03W C04F C14 40.8(13) . . . . ?
C03T C03W C04F C1V 72.7(10) . . . . ?
C03T C03W C04F C1W -173.4(10) . . . . ?
C03T C03W C04F C1X -50.4(11) . . . . ?
C03U O00F C01B C011 113.7(6) . . . . ?
C03U O00F C01B C01T -68.2(8) . . . . ?
C03U C0 C043 N030 174.5(15) . . . . ?
C03U C0 N046 N0AA -165.5(10) . . . . ?
C0 N046 N0AA N030 -15.6(13) . . . . ?
C1 N10 C1C C1Y -168(2) . . . . ?
C03Y N00T N01Q N00S -177.0(6) . . . . ?
C03Y N00T C02P C01J 176.6(6) . . . . ?
C043 N030 C1Z C03P -93.5(12) . . . . ?
C043 N030 N0AA N046 13.2(12) . . . . ?
C043 C0 N046 N0AA 14.2(16) . . . . ?
C045 C034 C037 C025 -175.4(6) . . . . ?
N046 C0 C043 N030 -5.1(15) . . . . ?
N04X N04Z N10 C1 177.2(15) . . . . ?
N04X N04Z N10 C1C 6(2) . . . . ?
N04Z N04X C1Y C03U -176.4(15) . . . . ?
N04Z N04X C1Y C1C 5(2) . . . . ?
N04Z N10 C1C C1Y -2.5(19) . . . . ?
N10 C1C C1Y C03U 179.9(16) . . . . ?
N10 C1C C1Y N04X -1.3(19) . . . . ?
C1Y N04X N04Z N10 -6(2) . . . . ?
C1Z N030 C043 C0 171.2(10) . . . . ?
C1Z N030 N0AA N046 -162.1(13) . . . . ?
N0AA N030 C043 C0 -5.5(14) . . . . ?
N0AA N030 C1Z C03P 82.3(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 148.1 47.3 ?
2 0.167 0.080 0.383 26.6 3.5 ?
3 0.234 0.873 -0.018 60.9 5.1 ?
4 0.766 0.127 0.018 60.9 5.1 ?
5 0.833 0.920 0.617 26.6 3.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
