# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1_b
_database_code_depnum_ccdc_archive 'CCDC 2304704'
loop_
_audit_author_name
_audit_author_address
'Ni Huaxiu'
;Nanjing University
China
;
_audit_update_record             
;
2023-10-31 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H56 B N3'
_chemical_formula_sum            'C58 H56 B N3'
_chemical_formula_weight         805.86
_chemical_absolute_configuration unk
_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'
B B 0.0013 0.0007 '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'

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

_cell_length_a                   13.2726(3)
_cell_length_b                   13.3635(3)
_cell_length_c                   15.1957(4)
_cell_angle_alpha                67.3960(10)
_cell_angle_beta                 75.2330(10)
_cell_angle_gamma                78.5720(10)
_cell_volume                     2390.82(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.7886.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22433
_diffrn_reflns_point_group_measured_fraction_full 0.700
_diffrn_reflns_point_group_measured_fraction_max 0.683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.378
_reflns_Friedel_fraction_full    0.409
_reflns_Friedel_fraction_max     0.375
_reflns_number_gt                9822
_reflns_number_total             15024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         15024
_refine_ls_number_restraints     1346
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1376P)²+1.9508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C032-C033 \\sim C032-C0
 with sigma of 0.02
 C032-C7 \\sim C032-C7A
 with sigma of 0.02
 C032-C03I \\sim C032-C1
 with sigma of 0.02
 C02Y-C036 \\sim C5-C3
 with sigma of 0.04
 C00N-C01L \\sim C00N-C2
 with sigma of 0.02
 C01L-C02Y \\sim C2-C5
 with sigma of 0.02
 C00N-C03H \\sim C00N-C4
 with sigma of 0.04
 C02Y-C03H \\sim C5-C4
 with sigma of 0.04
 C036-C03H \\sim C3-C4
 with sigma of 0.04
 C01L-C036 \\sim C2-C3
 with sigma of 0.02
 C01L-C03H \\sim C2-C4
 with sigma of 0.02
 C00N-C02Y \\sim C00N-C5
 with sigma of 0.04
 C00N-C036 \\sim C00N-C3
 with sigma of 0.04
 C02F-C03C \\sim C02F-C6
 with sigma of 0.02
 C02F-C030 \\sim C02F-C9
 with sigma of 0.02
 C02F-C03G \\sim C02F-C8
 with sigma of 0.02
 C026-C02K \\sim C026-C10
 with sigma of 0.02
 C02K-C02T \\sim C10-C02T
 with sigma of 0.02
3. Rigid bond restraints
 C01D, C01C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C02D, C032
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C01D \\sim C01C: within 2A with sigma of 0.0005 and sigma for terminal atoms of
0.001 within 2A
C02D \\sim C032: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Uanis(C00U) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C02D) \\sim Ueq: with sigma
of 0.0005 and sigma for terminal atoms of 0.001
Uanis(C1) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C7A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C02D) \\sim Ueq: with sigma of 0.0007 and sigma
for terminal atoms of 0.0014
Uanis(C0) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of
0.0009 and sigma for terminal atoms of 0.0018
Uanis(C0) = Uanis(C032)
Uanis(C03C) = Uanis(C02F)
Uanis(C02F) = Uanis(C030)
Uanis(C03A) = Uanis(C02J)
Uanis(C032) = Uanis(C02D)
5. Rigid body (RIGU) restrains
 C01S, C003, N00A, C021, C027, C00Q, C035, B01R, C00W, C020, C017, C01U, C029,
 C02E, C028, C02Z, C01K, C016, C01Z, C01T, C00J, C02G, C01F, N00B, C01W, N01N,
 C015, C00D, C02C, C02M, C039, C02F, C00Y, C010, C004, C02N, C00P, C030, C03C,
 C03G, C007, C023, C01E, C01X, C02P, C013, C00U, C01H, C00L, C01G, C01O, C02S,
 C02D, C02A, C032, C01A, C033, C03I, C7, C02X, C03F, C03J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C02R, C03I, C03F, C02U, C7, C02Y, C03H, C033, C03J, C036, C038, C02X, C032,
 C01A, C01L, C02W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 C01L, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.007
 C032, C02D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C1, C3, C5, C0, C4, C7A, C2, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0007
 C01C, C01D, C031, C034
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C1, C003, N00A, C021, C027, C00Q, C035, B01R, C00W, C017, C020, C01U, C029,
 C02E, C028, C02Z, C01K, C01S, C016, C01Z, C01T, C00J, C02G, C01F, C01W, N00B,
 N01N, C015, C00D, C02C, C02M, C039, C02F, C004, C00Y, C010, C02N, C00P, C030,
 C03C, C03G, C02P, C023, C007, C01E, C01X, C013, C01O, C01H, C00U, C00L, C01G,
 C02S, C02D, C02A, C032, C01A, C033, C03I, C7, C0, C7A, C02X, C03F, C03J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C011, N002, C00M, C01J, C026, C02O, C03E, C00Z, C00H, C00F, C02K, C018, C00V,
 C00I, C025, B02V, C01Y, C02T, C02H, N005, C00T, N00C, C00R, C02Q, C00S, C01Q,
 C006, C03D, C022, C00O, C02I, C014, C01B, C012, C00X, C008, C01I, C01V, C019,
 C02L, C01P, C01M, C02B, C01D, C00N, C00K, C024, C01C, C031, C034, C01L, C2,
 C02W, C02J, C02Y, C036, C03H, C3, C4, C5, C02R, C02U, C038, C037, C03A, C03B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C02F, C8, C9, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.006
 C8, C9, C02F, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
6. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C033)=Sof(H03D)=Sof(H03E)=Sof(H03F)=Sof(C03I)=Sof(H03S)=Sof(H03T)=
 Sof(H03U)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
 Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(2)
 Sof(C01L)=Sof(C02Y)=Sof(H02Z)=Sof(HA)=Sof(HB)=Sof(C036)=Sof(H03)=Sof(HG)=
 Sof(HH)=Sof(C03H)=Sof(H5)=Sof(HQ)=Sof(HR)=FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(3)
 Sof(C030)=Sof(H03A)=Sof(H03B)=Sof(H03C)=Sof(C03C)=Sof(H03J)=Sof(H03K)=
 Sof(H03L)=Sof(C03G)=Sof(H03P)=Sof(H03Q)=Sof(H03R)=FVAR(3)
 Fixed Sof: C02K(0.5) H02M(0.5) H02W(0.5) H02V(0.5) C10(0.5) H10(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00L(H00L), C00O(H00O), C00P(H00P), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C012(H012), C013(H013), C015(H015), C017(H017),
 C018(H018), C019(H019), C01B(H01B), C01E(H01E), C01G(H01G), C01H(H01H),
 C01I(H01I), C01K(H01K), C01M(H01M), C01O(H01O), C01P(H01P), C01T(H01T),
 C01U(H01U), C01V(H01V), C01Y(H01Y), C01Z(H01Z), C022(H022), C023(H023),
 C02B(H02K), C02E(H02E), C02H(H02L), C02K(H02M), C02L(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02S(H02S), C02T(H02W), C02T(H02V), C10(H10)
7.b Idealised Me refined as rotating group:
 C01C(H01A,H01C,H01D), C02C(H02A,H02B,H02C), C02M(H02D,H02F,H02G), C02R(H02R,
 H02T,H02U), C02U(H02X,H02Y,H), C02X(H02H,H02I,H02J), C02Y(H02Z,HA,HB),
 C030(H03A,H03B,H03C), C031(H03Y,HC,HD), C033(H03D,H03E,H03F), C034(H03Z,HE,HF),
  C036(H03,HG,HH), C037(H1,HI,HJ), C038(H2,HK,HL), C039(H03G,H03H,H03I),
 C03A(H3,HM,HN), C03B(H4,HO,HP), C03C(H03J,H03K,H03L), C03F(H03M,H03N,H03O),
 C03G(H03P,H03Q,H03R), C03H(H5,HQ,HR), C03I(H03S,H03T,H03U), C03J(H03V,H03W,
 H03X), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C0(H0A,H0B,H0C), C7A(H7AA,H7AB,H7AC),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N002 N 0.54692(18) 0.59395(19) 0.31556(17) 0.0285(5) Uani 1 1 d . . . . .
C003 C 0.1758(2) 0.5533(2) 0.4758(2) 0.0267(5) Uani 1 1 d . . . . .
C004 C 0.4161(2) 0.4498(2) 0.8179(2) 0.0298(6) Uani 1 1 d . . . . .
N005 N 0.75571(18) 0.3391(2) 0.18303(17) 0.0299(5) Uani 1 1 d . . . . .
C006 C 0.9221(2) 0.2940(2) 0.4837(2) 0.0277(5) Uani 1 1 d . . . . .
C007 C 0.2590(2) 0.7767(2) 0.8768(2) 0.0248(5) Uani 1 1 d . . . . .
C008 C 0.8039(2) 0.5036(2) 0.6828(2) 0.0254(5) Uani 1 1 d . . . . .
N00A N 0.15837(17) 0.60410(18) 0.54250(17) 0.0249(5) Uani 1 1 d . . . . .
N00B N 0.24121(18) 0.64404(19) 0.82288(17) 0.0285(5) Uani 1 1 d . . . . .
N00C N 0.83749(18) 0.37612(19) 0.46250(18) 0.0294(5) Uani 1 1 d . . . . .
C00D C 0.5955(2) 0.2845(2) 0.6164(2) 0.0305(6) Uani 1 1 d . . . . .
H00D H 0.636093 0.282949 0.660183 0.037 Uiso 1 1 calc R U . . .
C00F C 0.5588(2) 0.6298(2) 0.4595(2) 0.0265(6) Uani 1 1 d . . . . .
C00H C 0.6918(2) 0.4892(2) 0.3954(2) 0.0276(5) Uani 1 1 d . . . . .
C00I C 0.7367(2) 0.3956(2) 0.2513(2) 0.0296(5) Uani 1 1 d . . . . .
C00J C 0.4970(2) 0.3409(2) 0.6172(2) 0.0256(5) Uani 1 1 d . . . . .
C00K C 1.0256(2) 0.2496(2) 0.0025(2) 0.0304(6) Uani 1 1 d . . . . .
C00L C -0.0311(3) 0.6543(3) 0.9637(2) 0.0352(7) Uani 1 1 d . . . . .
H00L H -0.095082 0.623569 0.979985 0.042 Uiso 1 1 calc R U . . .
C00M C 0.5131(2) 0.6064(2) 0.2310(2) 0.0293(6) Uani 1 1 d . . . . .
C00N C 0.5798(2) 0.1184(2) 0.1710(2) 0.0295(5) Uani 1 1 d D . . . .
C00O C 0.5831(2) 0.2614(3) 0.2343(2) 0.0328(7) Uani 1 1 d . . . . .
H00O H 0.548602 0.305537 0.271893 0.039 Uiso 1 1 calc R U . . .
C00P C 0.6342(2) 0.2318(3) 0.5536(2) 0.0348(6) Uani 1 1 d . . . . .
H00P H 0.701459 0.190982 0.555336 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.2187(2) 0.5764(2) 0.6142(2) 0.0257(5) Uani 1 1 d . . . . .
C00R C 0.7377(2) 0.5134(2) 0.5395(2) 0.0269(5) Uani 1 1 d . . . . .
C00S C 0.6897(2) 0.2710(2) 0.1829(2) 0.0272(5) Uani 1 1 d . . . . .
C00T C 0.8025(2) 0.3654(2) 0.3171(2) 0.0292(6) Uani 1 1 d . . . . .
H00T H 0.862934 0.314463 0.312728 0.035 Uiso 1 1 calc R U . . .
C00U C 0.3156(2) 0.8510(2) 0.8820(2) 0.0303(3) Uani 1 1 d . U . . .
H00U H 0.282332 0.894479 0.920483 0.036 Uiso 1 1 calc R U . . .
C00V C 0.5705(2) 0.5350(3) 0.1002(2) 0.0356(7) Uani 1 1 d . . . . .
H00V H 0.617099 0.486849 0.071714 0.043 Uiso 1 1 calc R U . . .
C00W C 0.2625(2) 0.4402(2) 0.3858(2) 0.0293(6) Uani 1 1 d . . . . .
H00W H 0.317414 0.386759 0.373751 0.035 Uiso 1 1 calc R U . . .
C00X C 0.8959(2) 0.3893(2) 0.5893(2) 0.0287(5) Uani 1 1 d . . . . .
C00Y C 0.3136(2) 0.7129(2) 0.8173(2) 0.0258(5) Uani 1 1 d . . . . .
C00Z C 0.6551(2) 0.4740(2) 0.2499(2) 0.0295(6) Uani 1 1 d . . . . .
C010 C 0.1459(2) 0.6700(2) 0.8781(2) 0.0290(6) Uani 1 1 d . . . . .
C011 C 0.9616(2) 0.3020(2) 0.5603(2) 0.0302(6) Uani 1 1 d . . . . .
C012 C 0.9651(2) 0.2075(2) 0.4495(2) 0.0333(7) Uani 1 1 d . . . . .
H012 H 0.940073 0.198090 0.400234 0.040 Uiso 1 1 calc R U . . .
C013 C 0.5570(3) 0.2982(3) 0.8262(2) 0.0387(7) Uani 1 1 d . . . . .
H013 H 0.600535 0.246196 0.800555 0.046 Uiso 1 1 calc R U . . .
C014 C 0.8458(2) 0.2361(2) 0.0893(2) 0.0244(5) Uani 1 1 d . . . . .
C015 C 0.5777(2) 0.2349(3) 0.4845(2) 0.0343(7) Uani 1 1 d . . . . .
H015 H 0.605339 0.196422 0.440786 0.041 Uiso 1 1 calc R U . . .
C016 C 0.3644(2) 0.4677(2) 0.6814(2) 0.0262(5) Uani 1 1 d . . . . .
C017 C 0.1097(2) 0.5598(2) 0.3408(2) 0.0328(6) Uani 1 1 d . . . . .
H017 H 0.060159 0.590640 0.299414 0.039 Uiso 1 1 calc R U . . .
C018 C 0.4294(3) 0.6839(3) 0.0940(2) 0.0402(7) Uani 1 1 d . . . . .
H018 H 0.379335 0.735768 0.060350 0.048 Uiso 1 1 calc R U . . .
C019 C 0.9306(2) 0.2045(2) 0.0283(2) 0.0298(6) Uani 1 1 d . . . . .
H019 H 0.924942 0.151245 0.003178 0.036 Uiso 1 1 calc R U . . .
C01A C -0.1225(2) 0.7651(3) 1.0718(2) 0.0336(6) Uani 1 1 d . . . . .
C01B C 0.9450(2) 0.3646(2) 0.1006(2) 0.0318(7) Uani 1 1 d . . . . .
H01B H 0.951264 0.418601 0.124632 0.038 Uiso 1 1 calc R U . . .
C01C C 0.6950(3) 0.6078(3) 0.7877(2) 0.0424(5) Uani 1 1 d . U . . .
H01A H 0.687810 0.618441 0.849388 0.064 Uiso 1 1 calc R U . . .
H01C H 0.636932 0.570161 0.791418 0.064 Uiso 1 1 calc R U . . .
H01D H 0.693729 0.678866 0.734885 0.064 Uiso 1 1 calc R U . . .
C01D C 0.7985(3) 0.5394(3) 0.7679(2) 0.0394(4) Uani 1 1 d . U . . .
C01E C 0.0546(2) 0.6195(2) 0.9031(2) 0.0326(7) Uani 1 1 d . . . . .
H01E H 0.051208 0.563945 0.879824 0.039 Uiso 1 1 calc R U . . .
C01F C -0.0963(3) 0.8346(3) 0.4494(2) 0.0358(6) Uani 1 1 d . . . . .
C01G C 0.0672(2) 0.7809(2) 0.9747(2) 0.0269(7) Uani 1 1 d . . . . .
H01G H 0.071454 0.835729 0.998522 0.032 Uiso 1 1 calc R U . . .
C01H C 0.4632(2) 0.7986(3) 0.7779(2) 0.0359(6) Uani 1 1 d . . . . .
H01H H 0.533681 0.806705 0.744001 0.043 Uiso 1 1 calc R U . . .
C01I C 0.5330(2) 0.1847(2) 0.2262(2) 0.0329(6) Uani 1 1 d . . . . .
H01I H 0.462593 0.176543 0.260204 0.040 Uiso 1 1 calc R U . . .
C01J C 0.6317(2) 0.5178(2) 0.3259(2) 0.0256(5) Uani 1 1 d . . . . .
C01K C -0.0534(2) 0.7469(3) 0.4146(2) 0.0340(7) Uani 1 1 d . . . . .
H01K H -0.082480 0.735238 0.368795 0.041 Uiso 1 1 calc R U . . .
C01L C 0.5139(3) 0.0389(3) 0.1698(3) 0.0497(7) Uani 0.800(3) 1 d D . P A 1
C01M C 1.0451(3) 0.1373(3) 0.4908(3) 0.0392(7) Uani 1 1 d . . . . .
H01M H 1.067327 0.072545 0.475885 0.047 Uiso 1 1 calc R U . . .
N01N N 0.45496(17) 0.38996(19) 0.68776(17) 0.0261(5) Uani 1 1 d . . . . .
C01O C 0.5035(3) 0.3723(3) 0.9549(3) 0.0389(7) Uani 1 1 d . . . . .
H01O H 0.512563 0.369790 1.015847 0.047 Uiso 1 1 calc R U . . .
C01P C 1.0481(2) 0.2327(3) 0.5899(2) 0.0351(7) Uani 1 1 d . . . . .
H01P H 1.075861 0.240187 0.638589 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.8525(2) 0.3183(2) 0.12671(19) 0.0235(5) Uani 1 1 d . . . . .
B01R B 0.3368(3) 0.4352(3) 0.5369(2) 0.0265(6) Uani 1 1 d . . . . .
C01S C 0.2592(2) 0.5903(2) 0.7569(2) 0.0265(5) Uani 1 1 d . . . . .
C01T C 0.4803(2) 0.2968(2) 0.4836(2) 0.0306(6) Uani 1 1 d . . . . .
H01T H 0.441065 0.298740 0.438604 0.037 Uiso 1 1 calc R U . . .
C01U C 0.1979(2) 0.6241(2) 0.6861(2) 0.0287(6) Uani 1 1 d . . . . .
H01U H 0.141299 0.680135 0.686437 0.034 Uiso 1 1 calc R U . . .
C01V C 0.6864(2) 0.1303(2) 0.1195(2) 0.0283(6) Uani 1 1 d . . . . .
H01V H 0.721244 0.087932 0.080394 0.034 Uiso 1 1 calc R U . . .
C01W C 0.3455(2) 0.5080(2) 0.7558(2) 0.0251(5) Uani 1 1 d . . . . .
C01X C 0.1548(2) 0.7475(2) 0.9126(2) 0.0271(5) Uani 1 1 d . . . . .
C01Y C 0.5120(2) 0.6835(3) 0.5247(2) 0.0351(7) Uani 1 1 d . . . . .
H01Y H 0.546493 0.673799 0.575475 0.042 Uiso 1 1 calc R U . . .
C01Z C -0.0521(3) 0.8439(3) 0.5204(2) 0.0360(7) Uani 1 1 d . . . . .
H01Z H -0.083545 0.897642 0.548720 0.043 Uiso 1 1 calc R U . . .
C020 C 0.0342(2) 0.6775(3) 0.4506(2) 0.0323(6) Uani 1 1 d . . . . .
C021 C 0.2602(2) 0.4728(2) 0.4640(2) 0.0282(6) Uani 1 1 d . . . . .
C022 C 0.7328(2) 0.5457(2) 0.6208(2) 0.0290(6) Uani 1 1 d . . . . .
H022 H 0.677568 0.599081 0.632665 0.035 Uiso 1 1 calc R U . . .
C023 C 0.4125(2) 0.7249(3) 0.7694(2) 0.0333(6) Uani 1 1 d . . . . .
H023 H 0.446809 0.682671 0.730026 0.040 Uiso 1 1 calc R U . . .
C024 C 1.0952(2) 0.1538(3) 0.5520(2) 0.0356(6) Uani 1 1 d . . . . .
C025 C 0.7789(2) 0.4106(2) 0.3900(2) 0.0273(5) Uani 1 1 d . . . . .
C026 C 0.5037(2) 0.6417(2) 0.3861(2) 0.0250(5) Uani 1 1 d D . . . .
C027 C 0.1026(2) 0.5939(2) 0.4188(2) 0.0305(6) Uani 1 1 d . . . . .
C028 C 0.4359(2) 0.3574(2) 0.5463(2) 0.0262(5) Uani 1 1 d . . . . .
C029 C 0.3049(2) 0.4949(2) 0.6090(2) 0.0248(5) Uani 1 1 d . . . . .
C02A C -0.0253(2) 0.7331(2) 1.0009(2) 0.0296(6) Uani 1 1 d . . . . .
C02B C 0.8891(2) 0.4275(2) 0.6626(2) 0.0315(6) Uani 1 1 d . . . . .
H02K H 0.942143 0.402759 0.700351 0.038 Uiso 1 1 calc R U . . .
C02C C 0.1928(3) 0.5448(3) 0.1419(3) 0.0523(12) Uani 1 1 d . . . . .
H02A H 0.192364 0.519124 0.089666 0.079 Uiso 1 1 calc R U . . .
H02B H 0.251987 0.587461 0.122937 0.079 Uiso 1 1 calc R U . . .
H02C H 0.127067 0.590668 0.153470 0.079 Uiso 1 1 calc R U . . .
C02D C 0.4158(2) 0.8635(3) 0.8348(2) 0.0346(2) Uani 1 1 d . U . . .
C02E C 0.0365(3) 0.7763(3) 0.5505(2) 0.0369(7) Uani 1 1 d . . . . .
H02E H 0.070510 0.790590 0.591661 0.044 Uiso 1 1 calc R U . . .
C02F C -0.1942(3) 0.9070(3) 0.4208(3) 0.0420(6) Uani 1 1 d D . . . .
C02G C 0.2039(2) 0.4457(2) 0.2359(2) 0.0282(6) Uani 1 1 d . . . . .
C02H C 0.4936(3) 0.6084(3) 0.0520(2) 0.0442(7) Uani 1 1 d . . . . .
H02L H 0.484504 0.607694 -0.007724 0.053 Uiso 1 1 calc R U . . .
C02I C 0.7373(2) 0.2080(2) 0.1295(2) 0.0253(5) Uani 1 1 d . . . . .
C02J C 1.1953(3) 0.0758(3) 0.5829(3) 0.0564(7) Uani 1 1 d . . . . .
C02K C 0.3994(4) 0.6970(4) 0.3917(4) 0.0223(9) Uani 0.5 1 d D . P B 1
H02M H 0.355408 0.693898 0.352474 0.027 Uiso 0.5 1 calc R U P B 1
C02L C 1.0262(2) 0.3314(2) 0.0402(2) 0.0315(6) Uani 1 1 d . . . . .
H02N H 1.088534 0.365423 0.021441 0.038 Uiso 1 1 calc R U . . .
C02M C 0.1131(3) 0.3766(3) 0.2583(3) 0.0766(10) Uani 1 1 d . . . . .
H02D H 0.045743 0.419674 0.270838 0.115 Uiso 1 1 calc R U . . .
H02F H 0.119917 0.310845 0.315649 0.115 Uiso 1 1 calc R U . . .
H02G H 0.116321 0.355650 0.202393 0.115 Uiso 1 1 calc R U . . .
C02N C 0.4838(2) 0.3743(2) 0.7774(2) 0.0284(6) Uani 1 1 d . . . . .
C02O C 0.4387(2) 0.6831(3) 0.1831(2) 0.0350(7) Uani 1 1 d . . . . .
H02O H 0.395497 0.733510 0.210859 0.042 Uiso 1 1 calc R U . . .
C02P C 0.4302(2) 0.4473(3) 0.9099(2) 0.0338(7) Uani 1 1 d . . . . .
H02P H 0.388543 0.497507 0.938710 0.041 Uiso 1 1 calc R U . . .
C02Q C 0.4193(3) 0.7493(3) 0.5196(3) 0.0390(7) Uani 1 1 d . . . . .
H02Q H 0.395508 0.790356 0.561485 0.047 Uiso 1 1 calc R U . . .
C02R C 1.1167(3) 0.1088(3) -0.0687(3) 0.0805(13) Uani 1 1 d . . . . .
H02R H 1.178780 0.091207 -0.113640 0.121 Uiso 1 1 calc R U . . .
H02T H 1.053312 0.107187 -0.089757 0.121 Uiso 1 1 calc R U . . .
H02U H 1.116889 0.054987 -0.003066 0.121 Uiso 1 1 calc R U . . .
C02S C 0.5629(3) 0.3024(3) 0.9146(2) 0.0416(7) Uani 1 1 d . . . . .
H02S H 0.613144 0.251612 0.948881 0.050 Uiso 1 1 calc R U . . .
C02T C 0.3614(3) 0.7567(3) 0.4562(2) 0.0344(6) Uani 1 1 d D . . . .
H02W H 0.291473 0.791470 0.461459 0.041 Uiso 0.5 1 calc R U P B 2
H02V H 0.295951 0.801164 0.454295 0.041 Uiso 0.5 1 calc R U P B 1
C02U C 1.2200(3) 0.2183(4) -0.0332(4) 0.0845(13) Uani 1 1 d . . . . .
H02X H 1.211990 0.175867 0.036545 0.127 Uiso 1 1 calc R U . . .
H02Y H 1.232429 0.292757 -0.045194 0.127 Uiso 1 1 calc R U . . .
H H 1.279702 0.184073 -0.069000 0.127 Uiso 1 1 calc R U . . .
B02V B 0.6629(2) 0.5465(3) 0.4689(2) 0.0255(6) Uani 1 1 d . . . . .
C02W C 1.1184(2) 0.2218(3) -0.0680(3) 0.0413(7) Uani 1 1 d . . . . .
C02X C -0.1213(3) 0.8760(3) 1.0789(3) 0.0524(10) Uani 1 1 d . . . . .
H02H H -0.059644 0.874243 1.104031 0.079 Uiso 1 1 calc R U . . .
H02I H -0.185043 0.892071 1.123000 0.079 Uiso 1 1 calc R U . . .
H02J H -0.118453 0.932669 1.014291 0.079 Uiso 1 1 calc R U . . .
C02Y C 0.4150(3) 0.0991(4) 0.1270(4) 0.0591(14) Uani 0.800(3) 1 d D . P A 1
H02Z H 0.365719 0.046461 0.141449 0.089 Uiso 0.800(3) 1 calc R U P A 1
HA H 0.435380 0.134431 0.056382 0.089 Uiso 0.800(3) 1 calc R U P A 1
HB H 0.381397 0.154363 0.156088 0.089 Uiso 0.800(3) 1 calc R U P A 1
C02Z C 0.1895(2) 0.4809(2) 0.3243(2) 0.0324(6) Uani 1 1 d . . . . .
C030 C -0.1756(5) 1.0271(4) 0.3736(5) 0.0420(6) Uani 0.581(6) 1 d D . P C 1
H03A H -0.153346 1.049504 0.419404 0.063 Uiso 0.581(6) 1 calc R U P C 1
H03B H -0.240701 1.071592 0.356399 0.063 Uiso 0.581(6) 1 calc R U P C 1
H03C H -0.120843 1.037371 0.314774 0.063 Uiso 0.581(6) 1 calc R U P C 1
C031 C 0.8840(3) 0.6068(3) 0.7473(3) 0.0552(10) Uani 1 1 d . . . . .
H03Y H 0.884449 0.665464 0.683977 0.083 Uiso 1 1 calc R U . . .
HC H 0.951476 0.560970 0.746413 0.083 Uiso 1 1 calc R U . . .
HD H 0.872498 0.638440 0.798038 0.083 Uiso 1 1 calc R U . . .
C032 C 0.4809(2) 0.9458(2) 0.8390(2) 0.0346(2) Uani 1 1 d D U . . .
C033 C 0.5756(3) 0.8815(3) 0.8837(3) 0.0337(10) Uani 0.790(4) 1 d D . P D 1
H03D H 0.552363 0.821374 0.943494 0.051 Uiso 0.790(4) 1 calc R U P D 1
H03E H 0.609685 0.929914 0.899001 0.051 Uiso 0.790(4) 1 calc R U P D 1
H03F H 0.625487 0.852162 0.837399 0.051 Uiso 0.790(4) 1 calc R U P D 1
C034 C 0.8064(3) 0.4364(3) 0.8600(3) 0.0527(11) Uani 1 1 d . . . . .
H03Z H 0.789185 0.457790 0.917456 0.079 Uiso 1 1 calc R U . . .
HE H 0.877966 0.399272 0.854138 0.079 Uiso 1 1 calc R U . . .
HF H 0.757103 0.387057 0.866593 0.079 Uiso 1 1 calc R U . . .
C035 C 0.0746(2) 0.6882(2) 0.5202(2) 0.0314(6) Uani 1 1 d . . . . .
C036 C 0.4825(5) -0.0403(5) 0.2683(5) 0.1065(18) Uani 0.800(3) 1 d D . P A 1
H03 H 0.450817 -0.001188 0.313373 0.160 Uiso 0.800(3) 1 calc R U P A 1
HG H 0.544349 -0.088672 0.289484 0.160 Uiso 0.800(3) 1 calc R U P A 1
HH H 0.431409 -0.083667 0.267519 0.160 Uiso 0.800(3) 1 calc R U P A 1
C037 C 1.2814(4) 0.0909(4) 0.4907(4) 0.0816(18) Uani 1 1 d . . . . .
H1 H 1.258245 0.070263 0.444351 0.122 Uiso 1 1 calc R U . . .
HI H 1.345778 0.044660 0.507939 0.122 Uiso 1 1 calc R U . . .
HJ H 1.295167 0.167481 0.461034 0.122 Uiso 1 1 calc R U . . .
C038 C 1.1219(4) 0.3083(4) -0.1668(4) 0.0942(18) Uani 1 1 d . . . . .
H2 H 1.193558 0.306895 -0.204807 0.141 Uiso 1 1 calc R U . . .
HK H 1.099759 0.379968 -0.160144 0.141 Uiso 1 1 calc R U . . .
HL H 1.074539 0.294805 -0.200082 0.141 Uiso 1 1 calc R U . . .
C039 C 0.3087(3) 0.3840(3) 0.2132(3) 0.0567(10) Uani 1 1 d . . . . .
H03G H 0.311620 0.363891 0.156949 0.085 Uiso 1 1 calc R U . . .
H03H H 0.318595 0.317765 0.269494 0.085 Uiso 1 1 calc R U . . .
H03I H 0.364254 0.429907 0.198466 0.085 Uiso 1 1 calc R U . . .
C03A C 1.2245(3) 0.1000(3) 0.6671(3) 0.0564(7) Uani 1 1 d . . . . .
H3 H 1.246989 0.173203 0.641409 0.085 Uiso 1 1 calc R U . . .
HM H 1.281551 0.045940 0.692241 0.085 Uiso 1 1 calc R U . . .
HN H 1.162968 0.095953 0.719739 0.085 Uiso 1 1 calc R U . . .
C03B C 1.1780(4) -0.0412(4) 0.6194(4) 0.0759(16) Uani 1 1 d . . . . .
H4 H 1.121927 -0.056376 0.677487 0.114 Uiso 1 1 calc R U . . .
HO H 1.242750 -0.087056 0.635904 0.114 Uiso 1 1 calc R U . . .
HP H 1.157816 -0.057258 0.568915 0.114 Uiso 1 1 calc R U . . .
C03C C -0.2478(4) 0.8763(4) 0.3602(4) 0.0420(6) Uani 0.581(6) 1 d D . P C 1
H03J H -0.207344 0.895646 0.293392 0.063 Uiso 0.581(6) 1 calc R U P C 1
H03K H -0.318472 0.915589 0.359980 0.063 Uiso 0.581(6) 1 calc R U P C 1
H03L H -0.252601 0.797530 0.387639 0.063 Uiso 0.581(6) 1 calc R U P C 1
C03D C 0.8177(2) 0.4336(2) 0.5296(2) 0.0271(5) Uani 1 1 d . . . . .
C03E C 0.5770(2) 0.5342(2) 0.1873(2) 0.0290(6) Uani 1 1 d . . . . .
C03F C -0.1251(5) 0.6807(4) 1.1744(4) 0.090(2) Uani 1 1 d . . . . .
H03M H -0.138692 0.610617 1.175783 0.136 Uiso 1 1 calc R U . . .
H03N H -0.180852 0.705401 1.220336 0.136 Uiso 1 1 calc R U . . .
H03O H -0.057444 0.672035 1.192863 0.136 Uiso 1 1 calc R U . . .
C03G C -0.2856(5) 0.8872(5) 0.5073(5) 0.0501(17) Uani 0.581(6) 1 d D . P C 1
H03P H -0.299738 0.810994 0.530828 0.075 Uiso 0.581(6) 1 calc R U P C 1
H03Q H -0.348059 0.935402 0.487326 0.075 Uiso 0.581(6) 1 calc R U P C 1
H03R H -0.267989 0.902309 0.559451 0.075 Uiso 0.581(6) 1 calc R U P C 1
C03H C 0.5790(4) -0.0231(4) 0.0971(4) 0.0838(12) Uani 0.800(3) 1 d D . P A 1
H5 H 0.542958 -0.084658 0.106085 0.126 Uiso 0.800(3) 1 calc R U P A 1
HQ H 0.649498 -0.050002 0.111079 0.126 Uiso 0.800(3) 1 calc R U P A 1
HR H 0.584126 0.027683 0.029758 0.126 Uiso 0.800(3) 1 calc R U P A 1
C03I C 0.4215(4) 1.0204(4) 0.8778(4) 0.0838(12) Uani 0.790(4) 1 d D . P D 1
H03S H 0.367279 1.060745 0.839727 0.126 Uiso 0.790(4) 1 calc R U P D 1
H03T H 0.466304 1.071472 0.876160 0.126 Uiso 0.790(4) 1 calc R U P D 1
H03U H 0.388155 0.982663 0.945213 0.126 Uiso 0.790(4) 1 calc R U P D 1
C03J C -0.2256(3) 0.7657(4) 1.0473(4) 0.0939(13) Uani 1 1 d . . . . .
H03V H -0.225621 0.811884 0.979239 0.141 Uiso 1 1 calc R U . . .
H03W H -0.282765 0.794415 1.089556 0.141 Uiso 1 1 calc R U . . .
H03X H -0.235662 0.691114 1.057211 0.141 Uiso 1 1 calc R U . . .
C7 C 0.5286(4) 1.0174(4) 0.7289(4) 0.0537(14) Uani 0.790(4) 1 d D . P D 1
H7A H 0.583499 0.971952 0.699956 0.081 Uiso 0.790(4) 1 calc R U P D 1
H7B H 0.558473 1.079047 0.728464 0.081 Uiso 0.790(4) 1 calc R U P D 1
H7C H 0.472742 1.044867 0.691079 0.081 Uiso 0.790(4) 1 calc R U P D 1
C1 C 0.4379(14) 0.9707(12) 0.9280(8) 0.0460(8) Uani 0.210(4) 1 d D U P D 2
H1A H 0.365961 1.006239 0.926789 0.069 Uiso 0.210(4) 1 calc R U P D 2
H1B H 0.481139 1.019628 0.932293 0.069 Uiso 0.210(4) 1 calc R U P D 2
H1C H 0.437889 0.902972 0.984599 0.069 Uiso 0.210(4) 1 calc R U P D 2
C0 C 0.5893(8) 0.8878(12) 0.8489(11) 0.0346(2) Uani 0.210(4) 1 d D U P D 2
H0A H 0.585880 0.808845 0.878010 0.052 Uiso 0.210(4) 1 calc R U P D 2
H0B H 0.617361 0.911513 0.890511 0.052 Uiso 0.210(4) 1 calc R U P D 2
H0C H 0.635280 0.905213 0.784472 0.052 Uiso 0.210(4) 1 calc R U P D 2
C7A C 0.4482(12) 1.0640(10) 0.7672(11) 0.0408(9) Uani 0.210(4) 1 d D U P D 2
H7AA H 0.454326 1.061530 0.702419 0.061 Uiso 0.210(4) 1 calc R U P D 2
H7AB H 0.494563 1.114814 0.763400 0.061 Uiso 0.210(4) 1 calc R U P D 2
H7AC H 0.375545 1.088588 0.791493 0.061 Uiso 0.210(4) 1 calc R U P D 2
C2 C 0.5324(7) 0.0236(7) 0.1674(7) 0.0277(4) Uani 0.200(3) 1 d D U P A 2
C3 C 0.5733(10) -0.0835(8) 0.2318(9) 0.0276(7) Uani 0.200(3) 1 d D U P A 2
H3A H 0.527722 -0.138373 0.242900 0.041 Uiso 0.200(3) 1 calc R U P A 2
H3B H 0.574736 -0.078467 0.294133 0.041 Uiso 0.200(3) 1 calc R U P A 2
H3C H 0.644424 -0.104628 0.201111 0.041 Uiso 0.200(3) 1 calc R U P A 2
C4 C 0.5513(11) 0.0221(10) 0.0579(7) 0.0292(7) Uani 0.200(3) 1 d D U P A 2
H4A H 0.626577 0.018485 0.030078 0.044 Uiso 0.200(3) 1 calc R U P A 2
H4B H 0.515116 0.088618 0.017409 0.044 Uiso 0.200(3) 1 calc R U P A 2
H4C H 0.523594 -0.041793 0.060124 0.044 Uiso 0.200(3) 1 calc R U P A 2
C5 C 0.4112(7) 0.0392(11) 0.2022(10) 0.0276(7) Uani 0.200(3) 1 d D U P A 2
H5A H 0.387612 -0.029484 0.250750 0.041 Uiso 0.200(3) 1 calc R U P A 2
H5B H 0.376943 0.060951 0.146610 0.041 Uiso 0.200(3) 1 calc R U P A 2
H5C H 0.392765 0.096072 0.231287 0.041 Uiso 0.200(3) 1 calc R U P A 2
C6 C -0.2115(11) 0.9197(7) 0.3212(6) 0.090(2) Uani 0.419(6) 1 d D . P C 2
H6A H -0.150888 0.948669 0.271214 0.134 Uiso 0.419(6) 1 calc R U P C 2
H6B H -0.274780 0.970044 0.307328 0.134 Uiso 0.419(6) 1 calc R U P C 2
H6C H -0.219942 0.848424 0.321304 0.134 Uiso 0.419(6) 1 calc R U P C 2
C8 C -0.2869(7) 0.8648(13) 0.4966(11) 0.126(4) Uani 0.419(6) 1 d D . P C 2
H8A H -0.290636 0.789505 0.503555 0.189 Uiso 0.419(6) 1 calc R U P C 2
H8B H -0.350772 0.910366 0.477374 0.189 Uiso 0.419(6) 1 calc R U P C 2
H8C H -0.280305 0.866606 0.558705 0.189 Uiso 0.419(6) 1 calc R U P C 2
C9 C -0.1830(9) 1.0248(7) 0.4121(9) 0.108(3) Uani 0.419(6) 1 d D . P C 2
H9A H -0.185926 1.026039 0.476741 0.162 Uiso 0.419(6) 1 calc R U P C 2
H9B H -0.240312 1.075556 0.383910 0.162 Uiso 0.419(6) 1 calc R U P C 2
H9C H -0.115685 1.046745 0.370049 0.162 Uiso 0.419(6) 1 calc R U P C 2
C10 C 0.4043(5) 0.7129(5) 0.3817(5) 0.0352(19) Uani 0.5 1 d D . P B 2
H10 H 0.369381 0.729395 0.329684 0.042 Uiso 0.5 1 calc R U P B 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
N002 C00M 1.407(4) . ?
N002 C01J 1.356(4) . ?
N002 C026 1.397(4) . ?
C003 N00A 1.373(4) . ?
C003 C021 1.419(4) . ?
C003 C027 1.361(4) . ?
C004 C01W 1.404(4) . ?
C004 C02N 1.428(4) . ?
C004 C02P 1.445(5) . ?
N005 C00I 1.451(4) . ?
N005 C00S 1.384(4) . ?
N005 C01Q 1.393(3) . ?
C006 N00C 1.412(3) . ?
C006 C011 1.440(5) . ?
C006 C012 1.407(5) . ?
C007 C00U 1.394(5) . ?
C007 C00Y 1.444(4) . ?
C007 C01X 1.424(4) . ?
C008 C01D 1.524(5) . ?
C008 C022 1.390(4) . ?
C008 C02B 1.420(4) . ?
N00A C00Q 1.409(4) . ?
N00A C035 1.420(4) . ?
N00B C00Y 1.423(4) . ?
N00B C010 1.390(4) . ?
N00B C01S 1.393(4) . ?
N00C C025 1.391(4) . ?
N00C C03D 1.444(4) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.373(4) . ?
C00D C00P 1.339(5) . ?
C00F C01Y 1.393(5) . ?
C00F C026 1.427(5) . ?
C00F B02V 1.593(4) . ?
C00H C01J 1.378(4) . ?
C00H C025 1.408(4) . ?
C00H B02V 1.517(5) . ?
C00I C00T 1.385(4) . ?
C00I C00Z 1.347(4) . ?
C00J N01N 1.407(4) . ?
C00J C028 1.436(4) . ?
C00K C019 1.405(4) . ?
C00K C02L 1.417(5) . ?
C00K C02W 1.502(4) . ?
C00L H00L 0.9500 . ?
C00L C01E 1.393(4) . ?
C00L C02A 1.396(5) . ?
C00M C02O 1.396(4) . ?
C00M C03E 1.404(4) . ?
C00N C01I 1.400(5) . ?
C00N C01L 1.513(5) . ?
C00N C01V 1.439(4) . ?
C00N C2 1.546(11) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.435(4) . ?
C00O C01I 1.384(5) . ?
C00P H00P 0.9500 . ?
C00P C015 1.422(5) . ?
C00Q C01U 1.411(4) . ?
C00Q C029 1.424(4) . ?
C00R C022 1.440(5) . ?
C00R B02V 1.529(5) . ?
C00R C03D 1.371(4) . ?
C00S C02I 1.349(5) . ?
C00T H00T 0.9500 . ?
C00T C025 1.398(5) . ?
C00U H00U 0.9500 . ?
C00U C02D 1.350(4) . ?
C00V H00V 0.9500 . ?
C00V C02H 1.404(4) . ?
C00V C03E 1.345(5) . ?
C00W H00W 0.9500 . ?
C00W C021 1.405(5) . ?
C00W C02Z 1.403(4) . ?
C00X C011 1.452(4) . ?
C00X C02B 1.370(5) . ?
C00X C03D 1.440(4) . ?
C00Y C023 1.337(4) . ?
C00Z C01J 1.428(5) . ?
C00Z C03E 1.486(4) . ?
C010 C01E 1.401(4) . ?
C010 C01X 1.362(5) . ?
C011 C01P 1.378(4) . ?
C012 H012 0.9500 . ?
C012 C01M 1.377(4) . ?
C013 H013 0.9500 . ?
C013 C02N 1.386(4) . ?
C013 C02S 1.389(5) . ?
C014 C019 1.373(4) . ?
C014 C01Q 1.443(5) . ?
C014 C02I 1.476(4) . ?
C015 H015 0.9500 . ?
C015 C01T 1.390(4) . ?
C016 N01N 1.421(3) . ?
C016 C01W 1.378(5) . ?
C016 C029 1.411(4) . ?
C017 H017 0.9500 . ?
C017 C027 1.400(5) . ?
C017 C02Z 1.387(4) . ?
C018 H018 0.9500 . ?
C018 C02H 1.424(5) . ?
C018 C02O 1.386(5) . ?
C019 H019 0.9500 . ?
C01A C02A 1.560(4) . ?
C01A C02X 1.530(5) . ?
C01A C03F 1.530(5) . ?
C01A C03J 1.506(6) . ?
C01B H01B 0.9500 . ?
C01B C01Q 1.383(4) . ?
C01B C02L 1.349(4) . ?
C01C H01A 0.9800 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C C01D 1.521(4) . ?
C01D C031 1.484(5) . ?
C01D C034 1.549(5) . ?
C01E H01E 0.9500 . ?
C01F C01K 1.428(5) . ?
C01F C01Z 1.406(5) . ?
C01F C02F 1.509(5) . ?
C01G H01G 0.9500 . ?
C01G C01X 1.414(4) . ?
C01G C02A 1.392(4) . ?
C01H H01H 0.9500 . ?
C01H C023 1.358(5) . ?
C01H C02D 1.406(5) . ?
C01I H01I 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C020 1.420(4) . ?
C01L C02Y 1.551(6) . ?
C01L C036 1.475(7) . ?
C01L C03H 1.608(7) . ?
C01M H01M 0.9500 . ?
C01M C024 1.374(6) . ?
N01N C02N 1.436(4) . ?
C01O H01O 0.9500 . ?
C01O C02P 1.358(4) . ?
C01O C02S 1.331(5) . ?
C01P H01P 0.9500 . ?
C01P C024 1.363(5) . ?
B01R C021 1.568(5) . ?
B01R C028 1.508(4) . ?
B01R C029 1.522(5) . ?
C01S C01U 1.396(4) . ?
C01S C01W 1.424(4) . ?
C01T H01T 0.9500 . ?
C01T C028 1.423(5) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02I 1.417(5) . ?
C01Y H01Y 0.9500 . ?
C01Y C02Q 1.363(4) . ?
C01Z H01Z 0.9500 . ?
C01Z C02E 1.394(4) . ?
C020 C027 1.447(4) . ?
C020 C035 1.365(5) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 C02J 1.569(5) . ?
C026 C02K 1.433(5) . ?
C026 C10 1.466(6) . ?
C02B H02K 0.9500 . ?
C02C H02A 0.9800 . ?
C02C H02B 0.9800 . ?
C02C H02C 0.9800 . ?
C02C C02G 1.547(4) . ?
C02D C032 1.555(5) . ?
C02E H02E 0.9500 . ?
C02E C035 1.383(5) . ?
C02F C030 1.528(6) . ?
C02F C03C 1.505(8) . ?
C02F C03G 1.523(7) . ?
C02F C6 1.528(11) . ?
C02F C8 1.487(11) . ?
C02F C9 1.562(10) . ?
C02G C02M 1.553(5) . ?
C02G C02Z 1.543(5) . ?
C02G C039 1.502(5) . ?
C02H H02L 0.9500 . ?
C02J C037 1.540(6) . ?
C02J C03A 1.585(7) . ?
C02J C03B 1.489(7) . ?
C02K H02M 0.9500 . ?
C02K C02T 1.430(7) . ?
C02L H02N 0.9500 . ?
C02M H02D 0.9800 . ?
C02M H02F 0.9800 . ?
C02M H02G 0.9800 . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02T 1.343(5) . ?
C02R H02R 0.9800 . ?
C02R H02T 0.9800 . ?
C02R H02U 0.9800 . ?
C02R C02W 1.519(6) . ?
C02S H02S 0.9500 . ?
C02T H02W 0.9500 . ?
C02T H02V 0.9500 . ?
C02T C10 1.413(8) . ?
C02U H02X 0.9800 . ?
C02U H02Y 0.9800 . ?
C02U H 0.9800 . ?
C02U C02W 1.556(6) . ?
C02W C038 1.498(6) . ?
C02X H02H 0.9800 . ?
C02X H02I 0.9800 . ?
C02X H02J 0.9800 . ?
C02Y H02Z 0.9800 . ?
C02Y HA 0.9800 . ?
C02Y HB 0.9800 . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03Y 0.9800 . ?
C031 HC 0.9800 . ?
C031 HD 0.9800 . ?
C032 C033 1.530(5) . ?
C032 C03I 1.366(6) . ?
C032 C7 1.608(6) . ?
C032 C1 1.464(13) . ?
C032 C0 1.508(11) . ?
C032 C7A 1.586(12) . ?
C033 H03D 0.9800 . ?
C033 H03E 0.9800 . ?
C033 H03F 0.9800 . ?
C034 H03Z 0.9800 . ?
C034 HE 0.9800 . ?
C034 HF 0.9800 . ?
C036 H03 0.9800 . ?
C036 HG 0.9800 . ?
C036 HH 0.9800 . ?
C037 H1 0.9800 . ?
C037 HI 0.9800 . ?
C037 HJ 0.9800 . ?
C038 H2 0.9800 . ?
C038 HK 0.9800 . ?
C038 HL 0.9800 . ?
C039 H03G 0.9800 . ?
C039 H03H 0.9800 . ?
C039 H03I 0.9800 . ?
C03A H3 0.9800 . ?
C03A HM 0.9800 . ?
C03A HN 0.9800 . ?
C03B H4 0.9800 . ?
C03B HO 0.9800 . ?
C03B HP 0.9800 . ?
C03C H03J 0.9800 . ?
C03C H03K 0.9800 . ?
C03C H03L 0.9800 . ?
C03F H03M 0.9800 . ?
C03F H03N 0.9800 . ?
C03F H03O 0.9800 . ?
C03G H03P 0.9800 . ?
C03G H03Q 0.9800 . ?
C03G H03R 0.9800 . ?
C03H H5 0.9800 . ?
C03H HQ 0.9800 . ?
C03H HR 0.9800 . ?
C03I H03S 0.9800 . ?
C03I H03T 0.9800 . ?
C03I H03U 0.9800 . ?
C03J H03V 0.9800 . ?
C03J H03W 0.9800 . ?
C03J H03X 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C2 C3 1.479(12) . ?
C2 C4 1.626(13) . ?
C2 C5 1.559(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01J N002 C00M 109.0(3) . . ?
C01J N002 C026 120.6(3) . . ?
C026 N002 C00M 130.3(2) . . ?
N00A C003 C021 125.8(3) . . ?
C027 C003 N00A 110.5(3) . . ?
C027 C003 C021 123.7(3) . . ?
C01W C004 C02N 107.6(3) . . ?
C01W C004 C02P 135.0(3) . . ?
C02N C004 C02P 117.3(3) . . ?
C00S N005 C00I 124.9(2) . . ?
C00S N005 C01Q 107.0(3) . . ?
C01Q N005 C00I 125.7(3) . . ?
N00C C006 C011 108.8(3) . . ?
C012 C006 N00C 132.2(3) . . ?
C012 C006 C011 118.8(3) . . ?
C00U C007 C00Y 116.1(2) . . ?
C00U C007 C01X 136.6(3) . . ?
C01X C007 C00Y 107.2(3) . . ?
C022 C008 C01D 123.5(3) . . ?
C022 C008 C02B 118.1(3) . . ?
C02B C008 C01D 118.4(3) . . ?
C003 N00A C00Q 123.7(2) . . ?
C003 N00A C035 106.7(3) . . ?
C00Q N00A C035 129.6(3) . . ?
C010 N00B C00Y 108.0(3) . . ?
C010 N00B C01S 127.9(3) . . ?
C01S N00B C00Y 121.0(2) . . ?
C006 N00C C03D 108.5(3) . . ?
C025 N00C C006 132.2(3) . . ?
C025 N00C C03D 119.2(2) . . ?
C00J C00D H00D 120.0 . . ?
C00P C00D H00D 120.1 . . ?
C00P C00D C00J 119.9(3) . . ?
C01Y C00F C026 117.4(3) . . ?
C01Y C00F B02V 124.0(3) . . ?
C026 C00F B02V 118.2(3) . . ?
C01J C00H C025 116.4(3) . . ?
C01J C00H B02V 118.6(3) . . ?
C025 C00H B02V 124.9(3) . . ?
C00T C00I N005 118.5(3) . . ?
C00Z C00I N005 119.1(3) . . ?
C00Z C00I C00T 122.4(3) . . ?
C00D C00J N01N 119.1(3) . . ?
C00D C00J C028 123.2(3) . . ?
N01N C00J C028 117.7(2) . . ?
C019 C00K C02L 115.9(3) . . ?
C019 C00K C02W 122.8(3) . . ?
C02L C00K C02W 121.1(3) . . ?
C01E C00L H00L 119.2 . . ?
C01E C00L C02A 121.6(3) . . ?
C02A C00L H00L 119.2 . . ?
C02O C00M N002 130.7(3) . . ?
C02O C00M C03E 119.4(3) . . ?
C03E C00M N002 109.5(2) . . ?
C01I C00N C01L 117.3(3) . . ?
C01I C00N C01V 118.3(3) . . ?
C01I C00N C2 126.4(4) . . ?
C01V C00N C01L 124.4(3) . . ?
C01V C00N C2 115.0(4) . . ?
C00S C00O H00O 121.7 . . ?
C01I C00O H00O 121.7 . . ?
C01I C00O C00S 116.6(3) . . ?
C00D C00P H00P 119.0 . . ?
C00D C00P C015 122.0(3) . . ?
C015 C00P H00P 119.0 . . ?
N00A C00Q C01U 124.1(2) . . ?
N00A C00Q C029 114.5(3) . . ?
C01U C00Q C029 121.4(3) . . ?
C022 C00R B02V 130.3(3) . . ?
C03D C00R C022 114.1(3) . . ?
C03D C00R B02V 115.4(3) . . ?
N005 C00S C00O 126.7(3) . . ?
C02I C00S N005 112.4(2) . . ?
C02I C00S C00O 120.9(3) . . ?
C00I C00T H00T 120.4 . . ?
C00I C00T C025 119.2(3) . . ?
C025 C00T H00T 120.4 . . ?
C007 C00U H00U 118.6 . . ?
C02D C00U C007 122.7(3) . . ?
C02D C00U H00U 118.6 . . ?
C02H C00V H00V 120.7 . . ?
C03E C00V H00V 120.7 . . ?
C03E C00V C02H 118.7(3) . . ?
C021 C00W H00W 117.6 . . ?
C02Z C00W H00W 117.6 . . ?
C02Z C00W C021 124.8(3) . . ?
C02B C00X C011 134.0(3) . . ?
C02B C00X C03D 118.0(3) . . ?
C03D C00X C011 107.7(3) . . ?
N00B C00Y C007 106.1(2) . . ?
C023 C00Y C007 121.9(3) . . ?
C023 C00Y N00B 132.0(3) . . ?
C00I C00Z C01J 117.1(3) . . ?
C00I C00Z C03E 137.6(3) . . ?
C01J C00Z C03E 105.3(2) . . ?
N00B C010 C01E 126.3(3) . . ?
C01X C010 N00B 110.4(3) . . ?
C01X C010 C01E 123.1(3) . . ?
C006 C011 C00X 107.3(3) . . ?
C01P C011 C006 118.9(3) . . ?
C01P C011 C00X 133.8(3) . . ?
C006 C012 H012 121.6 . . ?
C01M C012 C006 116.8(3) . . ?
C01M C012 H012 121.6 . . ?
C02N C013 H013 121.9 . . ?
C02N C013 C02S 116.1(3) . . ?
C02S C013 H013 121.9 . . ?
C019 C014 C01Q 120.2(3) . . ?
C019 C014 C02I 135.3(3) . . ?
C01Q C014 C02I 104.5(2) . . ?
C00P C015 H015 121.5 . . ?
C01T C015 C00P 117.0(3) . . ?
C01T C015 H015 121.5 . . ?
C01W C016 N01N 109.8(3) . . ?
C01W C016 C029 127.3(3) . . ?
C029 C016 N01N 122.9(3) . . ?
C027 C017 H017 120.2 . . ?
C02Z C017 H017 120.2 . . ?
C02Z C017 C027 119.6(3) . . ?
C02H C018 H018 119.4 . . ?
C02O C018 H018 119.4 . . ?
C02O C018 C02H 121.2(3) . . ?
C00K C019 H019 119.5 . . ?
C014 C019 C00K 121.0(3) . . ?
C014 C019 H019 119.5 . . ?
C02X C01A C02A 113.5(3) . . ?
C02X C01A C03F 106.7(4) . . ?
C03F C01A C02A 109.5(3) . . ?
C03J C01A C02A 113.5(3) . . ?
C03J C01A C02X 107.8(3) . . ?
C03J C01A C03F 105.4(4) . . ?
C01Q C01B H01B 120.8 . . ?
C02L C01B H01B 120.8 . . ?
C02L C01B C01Q 118.5(3) . . ?
H01A C01C H01C 109.5 . . ?
H01A C01C H01D 109.5 . . ?
H01C C01C H01D 109.5 . . ?
C01D C01C H01A 109.5 . . ?
C01D C01C H01C 109.5 . . ?
C01D C01C H01D 109.5 . . ?
C008 C01D C034 108.6(3) . . ?
C01C C01D C008 111.0(3) . . ?
C01C C01D C034 108.3(3) . . ?
C031 C01D C008 111.0(3) . . ?
C031 C01D C01C 107.5(3) . . ?
C031 C01D C034 110.4(3) . . ?
C00L C01E C010 117.2(3) . . ?
C00L C01E H01E 121.4 . . ?
C010 C01E H01E 121.4 . . ?
C01K C01F C02F 121.4(3) . . ?
C01Z C01F C01K 117.8(3) . . ?
C01Z C01F C02F 120.4(3) . . ?
C01X C01G H01G 120.1 . . ?
C02A C01G H01G 120.1 . . ?
C02A C01G C01X 119.9(3) . . ?
C023 C01H H01H 118.6 . . ?
C023 C01H C02D 122.7(3) . . ?
C02D C01H H01H 118.6 . . ?
C00N C01I H01I 118.0 . . ?
C00O C01I C00N 124.0(3) . . ?
C00O C01I H01I 118.0 . . ?
N002 C01J C00H 126.3(3) . . ?
N002 C01J C00Z 110.2(3) . . ?
C00H C01J C00Z 123.5(3) . . ?
C01F C01K H01K 121.0 . . ?
C020 C01K C01F 118.0(3) . . ?
C020 C01K H01K 121.0 . . ?
C00N C01L C02Y 111.3(3) . . ?
C00N C01L C03H 109.4(3) . . ?
C02Y C01L C03H 104.8(4) . . ?
C036 C01L C00N 110.9(5) . . ?
C036 C01L C02Y 109.8(4) . . ?
C036 C01L C03H 110.5(4) . . ?
C012 C01M H01M 117.5 . . ?
C024 C01M C012 124.9(3) . . ?
C024 C01M H01M 117.6 . . ?
C00J N01N C016 122.2(3) . . ?
C00J N01N C02N 131.9(2) . . ?
C016 N01N C02N 105.8(2) . . ?
C02P C01O H01O 119.7 . . ?
C02S C01O H01O 119.6 . . ?
C02S C01O C02P 120.7(4) . . ?
C011 C01P H01P 118.8 . . ?
C024 C01P C011 122.4(4) . . ?
C024 C01P H01P 118.8 . . ?
N005 C01Q C014 109.1(2) . . ?
C01B C01Q N005 131.5(3) . . ?
C01B C01Q C014 119.3(3) . . ?
C028 B01R C021 133.0(3) . . ?
C028 B01R C029 115.3(3) . . ?
C029 B01R C021 111.6(2) . . ?
N00B C01S C01U 119.6(2) . . ?
N00B C01S C01W 120.3(3) . . ?
C01U C01S C01W 119.8(3) . . ?
C015 C01T H01T 118.1 . . ?
C015 C01T C028 123.9(3) . . ?
C028 C01T H01T 118.1 . . ?
C00Q C01U H01U 119.5 . . ?
C01S C01U C00Q 121.0(3) . . ?
C01S C01U H01U 119.5 . . ?
C00N C01V H01V 121.4 . . ?
C02I C01V C00N 117.2(3) . . ?
C02I C01V H01V 121.4 . . ?
C004 C01W C01S 134.8(3) . . ?
C016 C01W C004 108.6(3) . . ?
C016 C01W C01S 116.4(3) . . ?
C010 C01X C007 108.2(3) . . ?
C010 C01X C01G 118.8(3) . . ?
C01G C01X C007 133.0(3) . . ?
C00F C01Y H01Y 118.2 . . ?
C02Q C01Y C00F 123.6(3) . . ?
C02Q C01Y H01Y 118.2 . . ?
C01F C01Z H01Z 119.1 . . ?
C02E C01Z C01F 121.8(3) . . ?
C02E C01Z H01Z 119.1 . . ?
C01K C020 C027 130.1(3) . . ?
C035 C020 C01K 122.6(3) . . ?
C035 C020 C027 107.1(3) . . ?
C003 C021 B01R 116.6(3) . . ?
C00W C021 C003 113.5(3) . . ?
C00W C021 B01R 129.9(3) . . ?
C008 C022 C00R 124.0(3) . . ?
C008 C022 H022 118.0 . . ?
C00R C022 H022 118.0 . . ?
C00Y C023 C01H 118.9(3) . . ?
C00Y C023 H023 120.6 . . ?
C01H C023 H023 120.6 . . ?
C01M C024 C02J 119.8(3) . . ?
C01P C024 C01M 116.6(3) . . ?
C01P C024 C02J 123.2(4) . . ?
N00C C025 C00H 117.5(3) . . ?
N00C C025 C00T 121.3(3) . . ?
C00T C025 C00H 121.2(3) . . ?
N002 C026 C00F 121.1(2) . . ?
N002 C026 C02K 121.0(4) . . ?
N002 C026 C10 120.6(4) . . ?
C00F C026 C02K 117.7(4) . . ?
C00F C026 C10 118.1(4) . . ?
C003 C027 C017 120.4(3) . . ?
C003 C027 C020 106.7(3) . . ?
C017 C027 C020 132.6(3) . . ?
C00J C028 B01R 122.8(3) . . ?
C01T C028 C00J 113.5(2) . . ?
C01T C028 B01R 123.7(3) . . ?
C00Q C029 B01R 127.6(3) . . ?
C016 C029 C00Q 114.0(3) . . ?
C016 C029 B01R 118.4(2) . . ?
C00L C02A C01A 119.2(3) . . ?
C01G C02A C00L 119.4(3) . . ?
C01G C02A C01A 121.4(3) . . ?
C008 C02B H02K 119.5 . . ?
C00X C02B C008 120.9(3) . . ?
C00X C02B H02K 119.5 . . ?
H02A C02C H02B 109.5 . . ?
H02A C02C H02C 109.5 . . ?
H02B C02C H02C 109.5 . . ?
C02G C02C H02A 109.5 . . ?
C02G C02C H02B 109.5 . . ?
C02G C02C H02C 109.5 . . ?
C00U C02D C01H 117.6(3) . . ?
C00U C02D C032 123.9(3) . . ?
C01H C02D C032 118.5(3) . . ?
C01Z C02E H02E 120.1 . . ?
C035 C02E C01Z 119.8(4) . . ?
C035 C02E H02E 120.1 . . ?
C01F C02F C030 111.7(4) . . ?
C01F C02F C03G 110.8(3) . . ?
C01F C02F C6 114.8(5) . . ?
C01F C02F C9 107.9(5) . . ?
C03C C02F C01F 116.3(4) . . ?
C03C C02F C030 110.5(4) . . ?
C03C C02F C03G 94.2(4) . . ?
C03G C02F C030 112.2(4) . . ?
C6 C02F C9 104.7(6) . . ?
C8 C02F C01F 109.2(5) . . ?
C8 C02F C6 109.5(9) . . ?
C8 C02F C9 110.5(9) . . ?
C02C C02G C02M 107.3(3) . . ?
C02Z C02G C02C 111.9(3) . . ?
C02Z C02G C02M 106.3(3) . . ?
C039 C02G C02C 105.8(3) . . ?
C039 C02G C02M 111.3(3) . . ?
C039 C02G C02Z 114.2(3) . . ?
C00V C02H C018 119.1(3) . . ?
C00V C02H H02L 120.4 . . ?
C018 C02H H02L 120.4 . . ?
C00S C02I C014 107.0(3) . . ?
C00S C02I C01V 123.0(3) . . ?
C01V C02I C014 130.0(3) . . ?
C024 C02J C03A 109.0(3) . . ?
C037 C02J C024 107.5(3) . . ?
C037 C02J C03A 115.1(4) . . ?
C03B C02J C024 112.0(4) . . ?
C03B C02J C037 104.9(4) . . ?
C03B C02J C03A 108.3(4) . . ?
C026 C02K H02M 119.9 . . ?
C026 C02K C02T 120.1(5) . . ?
C02T C02K H02M 120.0 . . ?
C00K C02L H02N 117.5 . . ?
C01B C02L C00K 125.0(3) . . ?
C01B C02L H02N 117.5 . . ?
C02G C02M H02D 109.5 . . ?
C02G C02M H02F 109.5 . . ?
C02G C02M H02G 109.5 . . ?
H02D C02M H02F 109.5 . . ?
H02D C02M H02G 109.5 . . ?
H02F C02M H02G 109.5 . . ?
C004 C02N N01N 107.7(2) . . ?
C013 C02N C004 121.6(3) . . ?
C013 C02N N01N 130.5(3) . . ?
C00M C02O H02O 120.8 . . ?
C018 C02O C00M 118.3(3) . . ?
C018 C02O H02O 120.8 . . ?
C004 C02P H02P 120.3 . . ?
C01O C02P C004 119.3(3) . . ?
C01O C02P H02P 120.3 . . ?
C01Y C02Q H02Q 119.6 . . ?
C02T C02Q C01Y 120.8(4) . . ?
C02T C02Q H02Q 119.6 . . ?
H02R C02R H02T 109.5 . . ?
H02R C02R H02U 109.5 . . ?
H02T C02R H02U 109.5 . . ?
C02W C02R H02R 109.5 . . ?
C02W C02R H02T 109.5 . . ?
C02W C02R H02U 109.5 . . ?
C013 C02S H02S 117.5 . . ?
C01O C02S C013 124.9(3) . . ?
C01O C02S H02S 117.6 . . ?
C02K C02T H02V 120.5 . . ?
C02Q C02T C02K 119.2(3) . . ?
C02Q C02T H02W 119.9 . . ?
C02Q C02T H02V 120.4 . . ?
C02Q C02T C10 120.0(4) . . ?
C10 C02T H02W 120.1 . . ?
H02X C02U H02Y 109.5 . . ?
H02X C02U H 109.5 . . ?
H02Y C02U H 109.5 . . ?
C02W C02U H02X 109.5 . . ?
C02W C02U H02Y 109.5 . . ?
C02W C02U H 109.5 . . ?
C00H B02V C00F 114.1(3) . . ?
C00H B02V C00R 114.6(2) . . ?
C00R B02V C00F 131.3(3) . . ?
C00K C02W C02R 110.6(3) . . ?
C00K C02W C02U 108.5(3) . . ?
C02R C02W C02U 106.8(3) . . ?
C038 C02W C00K 110.0(3) . . ?
C038 C02W C02R 112.7(4) . . ?
C038 C02W C02U 108.1(3) . . ?
C01A C02X H02H 109.5 . . ?
C01A C02X H02I 109.5 . . ?
C01A C02X H02J 109.5 . . ?
H02H C02X H02I 109.5 . . ?
H02H C02X H02J 109.5 . . ?
H02I C02X H02J 109.5 . . ?
C01L C02Y H02Z 109.5 . . ?
C01L C02Y HA 109.5 . . ?
C01L C02Y HB 109.4 . . ?
H02Z C02Y HA 109.5 . . ?
H02Z C02Y HB 109.5 . . ?
HA C02Y HB 109.5 . . ?
C00W C02Z C02G 120.6(3) . . ?
C017 C02Z C00W 118.0(3) . . ?
C017 C02Z C02G 121.3(3) . . ?
C02F C030 H03A 109.4 . . ?
C02F C030 H03B 109.5 . . ?
C02F C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C01D C031 H03Y 109.5 . . ?
C01D C031 HC 109.5 . . ?
C01D C031 HD 109.5 . . ?
H03Y C031 HC 109.5 . . ?
H03Y C031 HD 109.5 . . ?
HC C031 HD 109.5 . . ?
C02D C032 C7 107.4(3) . . ?
C02D C032 C7A 108.9(7) . . ?
C033 C032 C02D 108.3(3) . . ?
C033 C032 C7 105.5(3) . . ?
C03I C032 C02D 113.4(3) . . ?
C03I C032 C033 117.0(4) . . ?
C03I C032 C7 104.5(3) . . ?
C1 C032 C02D 109.6(7) . . ?
C1 C032 C0 105.9(10) . . ?
C1 C032 C7A 95.4(8) . . ?
C0 C032 C02D 106.9(7) . . ?
C0 C032 C7A 128.7(8) . . ?
C032 C033 H03D 109.5 . . ?
C032 C033 H03E 109.5 . . ?
C032 C033 H03F 109.4 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C01D C034 H03Z 109.5 . . ?
C01D C034 HE 109.5 . . ?
C01D C034 HF 109.5 . . ?
H03Z C034 HE 109.5 . . ?
H03Z C034 HF 109.5 . . ?
HE C034 HF 109.5 . . ?
C020 C035 N00A 108.4(3) . . ?
C020 C035 C02E 119.3(3) . . ?
C02E C035 N00A 132.1(3) . . ?
C01L C036 H03 109.4 . . ?
C01L C036 HG 109.5 . . ?
C01L C036 HH 109.5 . . ?
H03 C036 HG 109.5 . . ?
H03 C036 HH 109.5 . . ?
HG C036 HH 109.5 . . ?
C02J C037 H1 109.5 . . ?
C02J C037 HI 109.5 . . ?
C02J C037 HJ 109.5 . . ?
H1 C037 HI 109.5 . . ?
H1 C037 HJ 109.5 . . ?
HI C037 HJ 109.5 . . ?
C02W C038 H2 109.5 . . ?
C02W C038 HK 109.5 . . ?
C02W C038 HL 109.5 . . ?
H2 C038 HK 109.5 . . ?
H2 C038 HL 109.5 . . ?
HK C038 HL 109.5 . . ?
C02G C039 H03G 109.5 . . ?
C02G C039 H03H 109.5 . . ?
C02G C039 H03I 109.5 . . ?
H03G C039 H03H 109.5 . . ?
H03G C039 H03I 109.5 . . ?
H03H C039 H03I 109.5 . . ?
C02J C03A H3 109.5 . . ?
C02J C03A HM 109.5 . . ?
C02J C03A HN 109.5 . . ?
H3 C03A HM 109.5 . . ?
H3 C03A HN 109.5 . . ?
HM C03A HN 109.5 . . ?
C02J C03B H4 109.4 . . ?
C02J C03B HO 109.5 . . ?
C02J C03B HP 109.5 . . ?
H4 C03B HO 109.5 . . ?
H4 C03B HP 109.5 . . ?
HO C03B HP 109.5 . . ?
C02F C03C H03J 109.4 . . ?
C02F C03C H03K 109.5 . . ?
C02F C03C H03L 109.6 . . ?
H03J C03C H03K 109.5 . . ?
H03J C03C H03L 109.5 . . ?
H03K C03C H03L 109.5 . . ?
C00R C03D N00C 127.7(3) . . ?
C00R C03D C00X 124.6(3) . . ?
C00X C03D N00C 107.6(2) . . ?
C00M C03E C00Z 105.9(3) . . ?
C00V C03E C00M 123.1(3) . . ?
C00V C03E C00Z 130.5(3) . . ?
C01A C03F H03M 109.5 . . ?
C01A C03F H03N 109.5 . . ?
C01A C03F H03O 109.5 . . ?
H03M C03F H03N 109.5 . . ?
H03M C03F H03O 109.5 . . ?
H03N C03F H03O 109.5 . . ?
C02F C03G H03P 109.5 . . ?
C02F C03G H03Q 109.5 . . ?
C02F C03G H03R 109.5 . . ?
H03P C03G H03Q 109.5 . . ?
H03P C03G H03R 109.5 . . ?
H03Q C03G H03R 109.5 . . ?
C01L C03H H5 109.5 . . ?
C01L C03H HQ 109.5 . . ?
C01L C03H HR 109.5 . . ?
H5 C03H HQ 109.5 . . ?
H5 C03H HR 109.5 . . ?
HQ C03H HR 109.5 . . ?
C032 C03I H03S 109.5 . . ?
C032 C03I H03T 109.5 . . ?
C032 C03I H03U 109.5 . . ?
H03S C03I H03T 109.5 . . ?
H03S C03I H03U 109.5 . . ?
H03T C03I H03U 109.5 . . ?
C01A C03J H03V 109.5 . . ?
C01A C03J H03W 109.5 . . ?
C01A C03J H03X 109.5 . . ?
H03V C03J H03W 109.5 . . ?
H03V C03J H03X 109.5 . . ?
H03W C03J H03X 109.5 . . ?
C032 C7 H7A 109.5 . . ?
C032 C7 H7B 109.5 . . ?
C032 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C032 C1 H1A 109.5 . . ?
C032 C1 H1B 109.5 . . ?
C032 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C032 C0 H0A 109.5 . . ?
C032 C0 H0B 109.4 . . ?
C032 C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C032 C7A H7AA 109.5 . . ?
C032 C7A H7AB 109.5 . . ?
C032 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C00N C2 C4 112.8(7) . . ?
C00N C2 C5 108.7(8) . . ?
C3 C2 C00N 111.8(9) . . ?
C3 C2 C4 109.3(9) . . ?
C3 C2 C5 108.1(8) . . ?
C5 C2 C4 105.9(9) . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.3 . . ?
C2 C4 H4B 109.6 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.4 . . ?
C2 C5 H5B 109.6 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C02F C6 H6A 109.3 . . ?
C02F C6 H6B 109.5 . . ?
C02F C6 H6C 109.6 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C02F C8 H8A 109.3 . . ?
C02F C8 H8B 109.5 . . ?
C02F C8 H8C 109.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C02F C9 H9A 109.3 . . ?
C02F C9 H9B 109.5 . . ?
C02F C9 H9C 109.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C026 C10 H10 120.7 . . ?
C02T C10 C026 119.0(5) . . ?
C02T C10 H10 120.3 . . ?

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
N002 C00M C02O C018 172.7(3) . . . . ?
N002 C00M C03E C00V -173.0(3) . . . . ?
N002 C00M C03E C00Z -0.2(3) . . . . ?
N002 C026 C02K C02T -172.3(3) . . . . ?
N002 C026 C10 C02T 177.9(4) . . . . ?
C003 N00A C00Q C01U -176.5(3) . . . . ?
C003 N00A C00Q C029 3.7(4) . . . . ?
C003 N00A C035 C020 8.1(3) . . . . ?
C003 N00A C035 C02E -166.8(3) . . . . ?
N005 C00I C00T C025 -173.2(2) . . . . ?
N005 C00I C00Z C01J 172.4(2) . . . . ?
N005 C00I C00Z C03E -8.8(5) . . . . ?
N005 C00S C02I C014 -0.2(3) . . . . ?
N005 C00S C02I C01V 179.0(2) . . . . ?
C006 N00C C025 C00H 173.9(3) . . . . ?
C006 N00C C025 C00T -3.2(5) . . . . ?
C006 N00C C03D C00R -174.5(3) . . . . ?
C006 N00C C03D C00X 3.2(3) . . . . ?
C006 C011 C01P C024 -2.6(4) . . . . ?
C006 C012 C01M C024 -9.6(5) . . . . ?
C007 C00U C02D C01H 0.3(5) . . . . ?
C007 C00U C02D C032 179.8(3) . . . . ?
C007 C00Y C023 C01H 0.7(4) . . . . ?
N00A C003 C021 C00W -176.0(3) . . . . ?
N00A C003 C021 B01R 3.0(4) . . . . ?
N00A C003 C027 C017 175.1(3) . . . . ?
N00A C003 C027 C020 0.8(3) . . . . ?
N00A C00Q C01U C01S 178.0(2) . . . . ?
N00A C00Q C029 C016 -179.7(2) . . . . ?
N00A C00Q C029 B01R -0.9(4) . . . . ?
N00B C00Y C023 C01H 179.9(3) . . . . ?
N00B C010 C01E C00L 176.7(3) . . . . ?
N00B C010 C01X C007 1.7(3) . . . . ?
N00B C010 C01X C01G -176.9(2) . . . . ?
N00B C01S C01U C00Q 175.7(2) . . . . ?
N00B C01S C01W C004 11.8(5) . . . . ?
N00B C01S C01W C016 -173.1(2) . . . . ?
N00C C006 C011 C00X 2.4(3) . . . . ?
N00C C006 C011 C01P -177.0(3) . . . . ?
N00C C006 C012 C01M -176.1(3) . . . . ?
C00D C00J N01N C016 166.6(3) . . . . ?
C00D C00J N01N C02N -16.7(4) . . . . ?
C00D C00J C028 B01R -169.0(3) . . . . ?
C00D C00J C028 C01T 8.6(4) . . . . ?
C00D C00P C015 C01T 0.9(4) . . . . ?
C00F C01Y C02Q C02T 7.3(5) . . . . ?
C00F C026 C02K C02T 12.6(5) . . . . ?
C00F C026 C10 C02T -7.0(6) . . . . ?
C00I N005 C00S C00O 14.2(4) . . . . ?
C00I N005 C00S C02I -164.0(2) . . . . ?
C00I N005 C01Q C014 164.3(2) . . . . ?
C00I N005 C01Q C01B -18.5(4) . . . . ?
C00I C00T C025 N00C 174.6(3) . . . . ?
C00I C00T C025 C00H -2.4(4) . . . . ?
C00I C00Z C01J N002 -179.0(3) . . . . ?
C00I C00Z C01J C00H 4.4(4) . . . . ?
C00I C00Z C03E C00M -179.9(3) . . . . ?
C00I C00Z C03E C00V -7.7(6) . . . . ?
C00J C00D C00P C015 2.2(5) . . . . ?
C00J N01N C02N C004 177.7(3) . . . . ?
C00J N01N C02N C013 -6.5(5) . . . . ?
C00M N002 C01J C00H 174.5(3) . . . . ?
C00M N002 C01J C00Z -2.0(3) . . . . ?
C00M N002 C026 C00F -171.0(3) . . . . ?
C00M N002 C026 C02K 14.0(5) . . . . ?
C00M N002 C026 C10 3.9(5) . . . . ?
C00N C01V C02I C00S -1.3(4) . . . . ?
C00N C01V C02I C014 177.7(3) . . . . ?
C00O C00S C02I C014 -178.4(2) . . . . ?
C00O C00S C02I C01V 0.7(4) . . . . ?
C00P C00D C00J N01N 176.0(3) . . . . ?
C00P C00D C00J C028 -7.3(4) . . . . ?
C00P C015 C01T C028 1.0(4) . . . . ?
C00Q N00A C035 C020 -174.8(3) . . . . ?
C00Q N00A C035 C02E 10.4(5) . . . . ?
C00S N005 C00I C00T 112.8(3) . . . . ?
C00S N005 C00I C00Z -66.0(4) . . . . ?
C00S N005 C01Q C014 0.9(3) . . . . ?
C00S N005 C01Q C01B 178.1(3) . . . . ?
C00S C00O C01I C00N -0.6(4) . . . . ?
C00T C00I C00Z C01J -6.3(4) . . . . ?
C00T C00I C00Z C03E 172.5(3) . . . . ?
C00U C007 C00Y N00B -180.0(2) . . . . ?
C00U C007 C00Y C023 -0.6(4) . . . . ?
C00U C007 C01X C010 177.3(3) . . . . ?
C00U C007 C01X C01G -4.4(6) . . . . ?
C00U C02D C032 C033 118.4(3) . . . . ?
C00U C02D C032 C03I -13.1(5) . . . . ?
C00U C02D C032 C7 -128.0(3) . . . . ?
C00U C02D C032 C1 23.7(7) . . . . ?
C00U C02D C032 C0 138.0(7) . . . . ?
C00U C02D C032 C7A -79.4(7) . . . . ?
C00X C011 C01P C024 178.2(3) . . . . ?
C00Y C007 C00U C02D 0.0(4) . . . . ?
C00Y C007 C01X C010 0.5(3) . . . . ?
C00Y C007 C01X C01G 178.8(3) . . . . ?
C00Y N00B C010 C01E -178.4(3) . . . . ?
C00Y N00B C010 C01X -3.2(3) . . . . ?
C00Y N00B C01S C01U -108.6(3) . . . . ?
C00Y N00B C01S C01W 65.8(3) . . . . ?
C00Z C00I C00T C025 5.5(4) . . . . ?
C010 N00B C00Y C007 3.4(3) . . . . ?
C010 N00B C00Y C023 -175.9(3) . . . . ?
C010 N00B C01S C01U 48.8(4) . . . . ?
C010 N00B C01S C01W -136.8(3) . . . . ?
C011 C006 N00C C025 173.0(3) . . . . ?
C011 C006 N00C C03D -3.5(3) . . . . ?
C011 C006 C012 C01M -1.6(4) . . . . ?
C011 C00X C02B C008 -169.1(3) . . . . ?
C011 C00X C03D N00C -1.8(3) . . . . ?
C011 C00X C03D C00R 176.1(3) . . . . ?
C011 C01P C024 C01M -7.7(5) . . . . ?
C011 C01P C024 C02J 178.5(3) . . . . ?
C012 C006 N00C C025 -12.1(5) . . . . ?
C012 C006 N00C C03D 171.3(3) . . . . ?
C012 C006 C011 C00X -173.3(3) . . . . ?
C012 C006 C011 C01P 7.4(4) . . . . ?
C012 C01M C024 C01P 14.3(5) . . . . ?
C012 C01M C024 C02J -171.7(3) . . . . ?
C015 C01T C028 C00J -5.4(4) . . . . ?
C015 C01T C028 B01R 172.1(3) . . . . ?
C016 N01N C02N C004 -5.2(3) . . . . ?
C016 N01N C02N C013 170.6(3) . . . . ?
C019 C00K C02L C01B 2.7(4) . . . . ?
C019 C00K C02W C02R -26.8(4) . . . . ?
C019 C00K C02W C02U -143.6(3) . . . . ?
C019 C00K C02W C038 98.3(4) . . . . ?
C019 C014 C01Q N005 177.5(2) . . . . ?
C019 C014 C01Q C01B -0.1(4) . . . . ?
C019 C014 C02I C00S -177.5(3) . . . . ?
C019 C014 C02I C01V 3.4(5) . . . . ?
C01D C008 C022 C00R 179.3(3) . . . . ?
C01D C008 C02B C00X 177.5(3) . . . . ?
C01E C00L C02A C01A -177.4(3) . . . . ?
C01E C00L C02A C01G 2.0(4) . . . . ?
C01E C010 C01X C007 177.0(3) . . . . ?
C01E C010 C01X C01G -1.6(4) . . . . ?
C01F C01K C020 C027 -169.9(3) . . . . ?
C01F C01K C020 C035 3.6(4) . . . . ?
C01F C01Z C02E C035 -8.8(5) . . . . ?
C01H C02D C032 C033 -62.1(4) . . . . ?
C01H C02D C032 C03I 166.3(4) . . . . ?
C01H C02D C032 C7 51.4(4) . . . . ?
C01H C02D C032 C1 -156.8(7) . . . . ?
C01H C02D C032 C0 -42.5(7) . . . . ?
C01H C02D C032 C7A 100.0(7) . . . . ?
C01I C00N C01L C02Y 60.9(5) . . . . ?
C01I C00N C01L C036 -61.7(4) . . . . ?
C01I C00N C01L C03H 176.2(3) . . . . ?
C01I C00N C01V C02I 0.9(4) . . . . ?
C01I C00N C2 C3 -98.3(8) . . . . ?
C01I C00N C2 C4 138.0(7) . . . . ?
C01I C00N C2 C5 20.9(9) . . . . ?
C01I C00O C00S N005 -177.8(3) . . . . ?
C01I C00O C00S C02I 0.3(4) . . . . ?
C01J N002 C00M C02O -171.0(3) . . . . ?
C01J N002 C00M C03E 1.3(3) . . . . ?
C01J N002 C026 C00F 13.2(4) . . . . ?
C01J N002 C026 C02K -161.8(3) . . . . ?
C01J N002 C026 C10 -171.8(4) . . . . ?
C01J C00H C025 N00C -176.6(2) . . . . ?
C01J C00H C025 C00T 0.5(4) . . . . ?
C01J C00H B02V C00F 3.7(4) . . . . ?
C01J C00H B02V C00R -176.9(2) . . . . ?
C01J C00Z C03E C00M -1.0(3) . . . . ?
C01J C00Z C03E C00V 171.2(3) . . . . ?
C01K C01F C01Z C02E 5.6(4) . . . . ?
C01K C01F C02F C030 -123.7(4) . . . . ?
C01K C01F C02F C03C 4.4(5) . . . . ?
C01K C01F C02F C03G 110.5(5) . . . . ?
C01K C01F C02F C6 -29.0(6) . . . . ?
C01K C01F C02F C8 94.5(9) . . . . ?
C01K C01F C02F C9 -145.3(6) . . . . ?
C01K C020 C027 C003 178.5(3) . . . . ?
C01K C020 C027 C017 5.2(6) . . . . ?
C01K C020 C035 N00A 177.6(3) . . . . ?
C01K C020 C035 C02E -6.7(4) . . . . ?
C01L C00N C01I C00O -179.8(3) . . . . ?
C01L C00N C01V C02I -179.3(3) . . . . ?
C01M C024 C02J C037 64.6(5) . . . . ?
C01M C024 C02J C03A -170.0(3) . . . . ?
C01M C024 C02J C03B -50.2(5) . . . . ?
N01N C00J C028 B01R 7.8(4) . . . . ?
N01N C00J C028 C01T -174.7(2) . . . . ?
N01N C016 C01W C004 -6.1(3) . . . . ?
N01N C016 C01W C01S 177.6(2) . . . . ?
N01N C016 C029 C00Q -178.6(2) . . . . ?
N01N C016 C029 B01R 2.4(4) . . . . ?
C01P C024 C02J C037 -121.8(4) . . . . ?
C01P C024 C02J C03A 3.6(4) . . . . ?
C01P C024 C02J C03B 123.4(4) . . . . ?
C01Q N005 C00I C00T -47.7(4) . . . . ?
C01Q N005 C00I C00Z 133.6(3) . . . . ?
C01Q N005 C00S C00O 177.7(3) . . . . ?
C01Q N005 C00S C02I -0.5(3) . . . . ?
C01Q C014 C019 C00K 1.1(4) . . . . ?
C01Q C014 C02I C00S 0.7(3) . . . . ?
C01Q C014 C02I C01V -178.4(3) . . . . ?
C01Q C01B C02L C00K -1.8(5) . . . . ?
C01S N00B C00Y C007 164.8(2) . . . . ?
C01S N00B C00Y C023 -14.5(4) . . . . ?
C01S N00B C010 C01E 21.9(4) . . . . ?
C01S N00B C010 C01X -163.0(3) . . . . ?
C01U C00Q C029 C016 0.5(4) . . . . ?
C01U C00Q C029 B01R 179.3(3) . . . . ?
C01U C01S C01W C004 -173.8(3) . . . . ?
C01U C01S C01W C016 1.3(4) . . . . ?
C01V C00N C01I C00O 0.1(4) . . . . ?
C01V C00N C01L C02Y -119.0(4) . . . . ?
C01V C00N C01L C036 118.5(4) . . . . ?
C01V C00N C01L C03H -3.6(5) . . . . ?
C01V C00N C2 C3 75.2(8) . . . . ?
C01V C00N C2 C4 -48.6(8) . . . . ?
C01V C00N C2 C5 -165.6(6) . . . . ?
C01W C004 C02N C013 -174.6(3) . . . . ?
C01W C004 C02N N01N 1.7(3) . . . . ?
C01W C004 C02P C01O 174.4(3) . . . . ?
C01W C016 N01N C00J -175.6(2) . . . . ?
C01W C016 N01N C02N 7.0(3) . . . . ?
C01W C016 C029 C00Q 2.4(4) . . . . ?
C01W C016 C029 B01R -176.5(3) . . . . ?
C01W C01S C01U C00Q 1.3(4) . . . . ?
C01X C007 C00U C02D -176.7(3) . . . . ?
C01X C007 C00Y N00B -2.4(3) . . . . ?
C01X C007 C00Y C023 177.0(3) . . . . ?
C01X C010 C01E C00L 2.1(4) . . . . ?
C01X C01G C02A C00L -1.4(4) . . . . ?
C01X C01G C02A C01A 178.0(3) . . . . ?
C01Y C00F C026 N002 177.6(3) . . . . ?
C01Y C00F C026 C02K -7.3(4) . . . . ?
C01Y C00F C026 C10 2.5(4) . . . . ?
C01Y C00F B02V C00H 173.7(3) . . . . ?
C01Y C00F B02V C00R -5.5(5) . . . . ?
C01Y C02Q C02T C02K -1.7(5) . . . . ?
C01Y C02Q C02T C10 -11.9(5) . . . . ?
C01Z C01F C01K C020 -2.8(4) . . . . ?
C01Z C01F C02F C030 64.0(5) . . . . ?
C01Z C01F C02F C03C -167.9(3) . . . . ?
C01Z C01F C02F C03G -61.9(5) . . . . ?
C01Z C01F C02F C6 158.7(5) . . . . ?
C01Z C01F C02F C8 -77.9(9) . . . . ?
C01Z C01F C02F C9 42.3(6) . . . . ?
C01Z C02E C035 N00A -176.4(3) . . . . ?
C01Z C02E C035 C020 9.2(4) . . . . ?
C021 C003 N00A C00Q -5.1(4) . . . . ?
C021 C003 N00A C035 172.3(3) . . . . ?
C021 C003 C027 C017 -2.6(4) . . . . ?
C021 C003 C027 C020 -177.0(3) . . . . ?
C021 C00W C02Z C017 0.7(4) . . . . ?
C021 C00W C02Z C02G 175.5(3) . . . . ?
C021 B01R C028 C00J 176.1(3) . . . . ?
C021 B01R C028 C01T -1.2(5) . . . . ?
C021 B01R C029 C00Q -0.7(4) . . . . ?
C021 B01R C029 C016 178.1(2) . . . . ?
C022 C008 C01D C01C 11.5(4) . . . . ?
C022 C008 C01D C031 -107.9(3) . . . . ?
C022 C008 C01D C034 130.5(3) . . . . ?
C022 C008 C02B C00X -5.8(4) . . . . ?
C022 C00R B02V C00F 2.6(5) . . . . ?
C022 C00R B02V C00H -176.5(3) . . . . ?
C022 C00R C03D N00C 173.2(3) . . . . ?
C022 C00R C03D C00X -4.2(4) . . . . ?
C023 C01H C02D C00U -0.2(5) . . . . ?
C023 C01H C02D C032 -179.7(3) . . . . ?
C025 N00C C03D C00R 8.4(4) . . . . ?
C025 N00C C03D C00X -173.8(2) . . . . ?
C025 C00H C01J N002 -177.6(3) . . . . ?
C025 C00H C01J C00Z -1.5(4) . . . . ?
C025 C00H B02V C00F -178.7(2) . . . . ?
C025 C00H B02V C00R 0.6(4) . . . . ?
C026 N002 C00M C02O 12.9(5) . . . . ?
C026 N002 C00M C03E -174.8(3) . . . . ?
C026 N002 C01J C00H -8.9(4) . . . . ?
C026 N002 C01J C00Z 174.6(2) . . . . ?
C026 C00F C01Y C02Q -2.5(4) . . . . ?
C026 C00F B02V C00H 0.5(4) . . . . ?
C026 C00F B02V C00R -178.6(3) . . . . ?
C026 C02K C02T C02Q -8.2(6) . . . . ?
C027 C003 N00A C00Q 177.3(2) . . . . ?
C027 C003 N00A C035 -5.4(3) . . . . ?
C027 C003 C021 C00W 1.4(4) . . . . ?
C027 C003 C021 B01R -179.6(3) . . . . ?
C027 C017 C02Z C00W -1.8(4) . . . . ?
C027 C017 C02Z C02G -176.6(3) . . . . ?
C027 C020 C035 N00A -7.6(3) . . . . ?
C027 C020 C035 C02E 168.0(3) . . . . ?
C028 C00J N01N C016 -10.3(4) . . . . ?
C028 C00J N01N C02N 166.5(3) . . . . ?
C028 B01R C021 C003 -176.9(3) . . . . ?
C028 B01R C021 C00W 1.9(5) . . . . ?
C028 B01R C029 C00Q 176.7(3) . . . . ?
C028 B01R C029 C016 -4.5(4) . . . . ?
C029 C00Q C01U C01S -2.2(4) . . . . ?
C029 C016 N01N C00J 5.3(4) . . . . ?
C029 C016 N01N C02N -172.2(2) . . . . ?
C029 C016 C01W C004 173.0(3) . . . . ?
C029 C016 C01W C01S -3.3(4) . . . . ?
C029 B01R C021 C003 -0.2(4) . . . . ?
C029 B01R C021 C00W 178.6(3) . . . . ?
C029 B01R C028 C00J -0.5(4) . . . . ?
C029 B01R C028 C01T -177.8(3) . . . . ?
C02A C00L C01E C010 -2.3(4) . . . . ?
C02A C01G C01X C007 -177.0(3) . . . . ?
C02A C01G C01X C010 1.1(4) . . . . ?
C02B C008 C01D C01C -171.9(3) . . . . ?
C02B C008 C01D C031 68.6(3) . . . . ?
C02B C008 C01D C034 -53.0(4) . . . . ?
C02B C008 C022 C00R 2.8(4) . . . . ?
C02B C00X C011 C006 173.1(3) . . . . ?
C02B C00X C011 C01P -7.7(6) . . . . ?
C02B C00X C03D N00C -176.4(2) . . . . ?
C02B C00X C03D C00R 1.4(4) . . . . ?
C02C C02G C02Z C00W -130.7(3) . . . . ?
C02C C02G C02Z C017 44.0(4) . . . . ?
C02D C01H C023 C00Y -0.3(5) . . . . ?
C02F C01F C01K C020 -175.4(3) . . . . ?
C02F C01F C01Z C02E 178.2(3) . . . . ?
C02H C00V C03E C00M -2.7(5) . . . . ?
C02H C00V C03E C00Z -173.7(3) . . . . ?
C02H C018 C02O C00M 0.2(5) . . . . ?
C02I C014 C019 C00K 179.1(3) . . . . ?
C02I C014 C01Q N005 -1.0(3) . . . . ?
C02I C014 C01Q C01B -178.6(2) . . . . ?
C02L C00K C019 C014 -2.3(4) . . . . ?
C02L C00K C02W C02R 159.1(3) . . . . ?
C02L C00K C02W C02U 42.3(4) . . . . ?
C02L C00K C02W C038 -75.8(5) . . . . ?
C02L C01B C01Q N005 -176.6(3) . . . . ?
C02L C01B C01Q C014 0.3(4) . . . . ?
C02M C02G C02Z C00W 112.5(3) . . . . ?
C02M C02G C02Z C017 -72.8(3) . . . . ?
C02N C004 C01W C016 2.6(3) . . . . ?
C02N C004 C01W C01S 178.0(3) . . . . ?
C02N C004 C02P C01O -2.0(4) . . . . ?
C02N C013 C02S C01O 0.7(5) . . . . ?
C02O C00M C03E C00V 0.2(5) . . . . ?
C02O C00M C03E C00Z 173.1(3) . . . . ?
C02O C018 C02H C00V -2.7(5) . . . . ?
C02P C004 C01W C016 -174.1(3) . . . . ?
C02P C004 C01W C01S 1.3(6) . . . . ?
C02P C004 C02N C013 2.8(4) . . . . ?
C02P C004 C02N N01N 179.1(2) . . . . ?
C02P C01O C02S C013 0.0(5) . . . . ?
C02Q C02T C10 C026 11.8(7) . . . . ?
C02S C013 C02N C004 -2.2(5) . . . . ?
C02S C013 C02N N01N -177.5(3) . . . . ?
C02S C01O C02P C004 0.7(5) . . . . ?
B02V C00F C01Y C02Q -175.7(3) . . . . ?
B02V C00F C026 N002 -8.9(4) . . . . ?
B02V C00F C026 C02K 166.3(3) . . . . ?
B02V C00F C026 C10 176.1(3) . . . . ?
B02V C00H C01J N002 0.1(4) . . . . ?
B02V C00H C01J C00Z 176.2(3) . . . . ?
B02V C00H C025 N00C 5.8(4) . . . . ?
B02V C00H C025 C00T -177.1(3) . . . . ?
B02V C00R C022 C008 176.0(3) . . . . ?
B02V C00R C03D N00C -1.7(4) . . . . ?
B02V C00R C03D C00X -179.1(3) . . . . ?
C02W C00K C019 C014 -176.7(3) . . . . ?
C02W C00K C02L C01B 177.2(3) . . . . ?
C02X C01A C02A C00L -159.8(3) . . . . ?
C02X C01A C02A C01G 20.8(4) . . . . ?
C02Z C00W C021 C003 -0.4(4) . . . . ?
C02Z C00W C021 B01R -179.2(3) . . . . ?
C02Z C017 C027 C003 2.7(4) . . . . ?
C02Z C017 C027 C020 175.4(3) . . . . ?
C035 N00A C00Q C01U 6.8(4) . . . . ?
C035 N00A C00Q C029 -173.0(2) . . . . ?
C035 C020 C027 C003 4.3(3) . . . . ?
C035 C020 C027 C017 -169.1(3) . . . . ?
C039 C02G C02Z C00W -10.6(4) . . . . ?
C039 C02G C02Z C017 164.1(3) . . . . ?
C03D N00C C025 C00H -9.8(4) . . . . ?
C03D N00C C025 C00T 173.0(2) . . . . ?
C03D C00R C022 C008 2.0(4) . . . . ?
C03D C00R B02V C00F 176.5(3) . . . . ?
C03D C00R B02V C00H -2.6(4) . . . . ?
C03D C00X C011 C006 -0.3(3) . . . . ?
C03D C00X C011 C01P 178.9(3) . . . . ?
C03D C00X C02B C008 3.8(4) . . . . ?
C03E C00M C02O C018 1.0(5) . . . . ?
C03E C00V C02H C018 3.8(5) . . . . ?
C03E C00Z C01J N002 1.9(3) . . . . ?
C03E C00Z C01J C00H -174.8(3) . . . . ?
C03F C01A C02A C00L 81.2(4) . . . . ?
C03F C01A C02A C01G -98.2(4) . . . . ?
C03J C01A C02A C00L -36.2(4) . . . . ?
C03J C01A C02A C01G 144.4(3) . . . . ?
C2 C00N C01I C00O 173.3(5) . . . . ?
C2 C00N C01V C02I -173.1(4) . . . . ?

_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 0.150 -0.040 0.221 179.6 27.2 ?
2 -0.157 0.002 0.784 192.9 30.5 ?
3 0.501 0.991 0.502 29.5 0.0 ?
4 0.661 0.797 0.245 8.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
