# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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. 
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data_cpp-1s_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2144375'
loop_
_audit_author_name
_audit_author_address
'Fang Pengwei'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-06-18 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H64 O4, 1.5[CH2Cl2], 0.5[CH2Cl2]'
_chemical_formula_sum            'C92 H68 Cl4 O4'
_chemical_formula_weight         1377.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.816
_cell_length_b                   15.390
_cell_length_c                   20.122
_cell_angle_alpha                107.32
_cell_angle_beta                 108.42
_cell_angle_gamma                92.58
_cell_volume                     3552.1
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.137
_cell_measurement_theta_min      1.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            10325
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        24.137
_diffrn_reflns_theta_max         24.137
_diffrn_reflns_theta_min         1.130
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SSRF, Beamline BL17B'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                9912
_reflns_number_total             10325
_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 V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.132(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1770
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+1.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_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
 O1-C1
 1.4 with sigma of 0.01
 O5-C12
 1.45 with sigma of 0.01
 C2AA-O15
 1.4 with sigma of 0.01
 C8AA-O0AA = C8AA-O15
 1.4 with sigma of 0.01
 C3AA-O10 = O10-C14 = O2AA-C14
 1.45 with sigma of 0.01
 O1AA-C9
 1.4 with sigma of 0.01
3. Rigid bond restraints
 O15, C8AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C035, O005
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03F, O01N, C04W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C051 \\sim C04K: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C04X \\sim C04G \\sim C050 \\sim C047 \\sim C03Y: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O005 \\sim C041 \\sim C035: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C04X \\sim C04G \\sim C03Y \\sim C047 \\sim C050 \\sim C051 \\sim C11 \\sim
C04K \\sim C00T \\sim C04Q \\sim C02G: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O004 \\sim C03F \\sim O01N \\sim C04W: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04T) \\sim Ueq, Uanis(C04C) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C04X) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C047) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04H) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(C04J) \\sim Ueq, Uanis(C042) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0AA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C2AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3AA) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(O2AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(O1AA) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04W) \\sim Ueq, Uanis(O01N) \\sim Ueq, Uanis(C03F) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(O10) = Uanis(C3AA) = Uanis(C14)
Uanis(C3AA) = Uanis(O10) = Uanis(C14)
5. Others
 Sof(O2AA)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(O10)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(C5)=1-FVAR(1)
 Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(O0AA)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(O15)=Sof(C3)=FVAR(1)
 Sof(O7)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(O1AA)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(O5)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C035(H03B,H03C), C03F(H03I,H03J), C1(H1A,H1B), C8AA(H8AA,H8AB), C2(H2A,H2B),
 C14(H14A,H14B)
6.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
6.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00B(H00B), C00C(H00C), C00F(H00F), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C014(H014),
 C016(H016), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01X(H01X), C021(H021), C022(H022), C024(H024), C026(H026), C027(H027),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02I(H02I), C02J(H02J), C02K(H02K), C02M(H02M), C02O(H02O), C02P(H02P),
 C02T(H02T), C02U(H02U), C02V(H02V), C02X(H02X), C031(H031), C036(H036),
 C038(H038), C039(H039), C03A(H03A), C03B(H03D), C03D(H03E), C03E(H03F),
 C03G(H03G), C03H(H03H), C03J(H03M), C03K(H03K), C03L(H03L), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03S(H03S), C03U(H03U), C03V(H03V), C03W(H03W),
 C03X(H03X), C03Z(H03Z), C040(H040), C042(H042), C043(H043), C045(H045),
 C048(H048), C04A(H04A), C04C(H04C), C04D(H04D), C04E(H04E), C04G(H04G),
 C04H(H04H), C04I(H04I), C04J(H04J), C04N(H04N), C04O(H04O), C04P(H04P),
 C04S(H04S), C04T(H04T), C04V(H04V), C04Y(H04Y), C04Z(H04Z), C054(H054)
6.d Idealised Me refined as rotating group:
 C041(H04B,H04F,H04K), C04W(H04L,H04M,H04Q), C2AA(H2AA,H2AB,H2AC), C9(H9A,H9B,
 H9C), C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O003 O -0.0992(3) 1.3985(2) 1.18972(18) 0.0515(8) Uani 1 1 d . . . A 1
O004 O -0.1249(3) 1.2003(2) 1.18651(17) 0.0535(8) Uani 1 1 d . U . A 1
O005 O -0.0536(3) 1.5415(3) 1.2829(2) 0.0675(10) Uani 1 1 d . U . A 1
C006 C -0.0121(4) 1.3830(3) 0.8893(2) 0.0450(10) Uani 1 1 d . . . A 1
H006 H 0.0325 1.3805 0.9362 0.054 Uiso 1 1 calc R . . A 1
C007 C -0.1255(4) 1.3704(3) 1.3585(3) 0.0481(11) Uani 1 1 d . . . A 1
C008 C -0.2427(4) 1.3383(3) 1.2223(3) 0.0495(11) Uani 1 1 d . . . A 1
C009 C -0.4023(4) 1.3629(4) 1.0981(3) 0.0523(12) Uani 1 1 d . . . A 1
H009 H -0.4558 1.3717 1.0565 0.063 Uiso 1 1 calc R . . A 1
C00A C -0.1216(4) 1.4020(3) 0.8783(2) 0.0428(10) Uani 1 1 d . . . A 1
C00B C -0.2462(4) 1.4577(3) 0.9542(3) 0.0473(10) Uani 1 1 d . . . A 1
H00B H -0.2712 1.4992 0.9280 0.057 Uiso 1 1 calc R . . A 1
C00C C 0.4960(5) 0.6905(3) 0.4753(3) 0.0550(12) Uani 1 1 d . . . A 1
H00C H 0.4180 0.6732 0.4500 0.066 Uiso 1 1 calc R . . A 1
C00D C -0.2125(4) 1.3744(4) 1.1753(3) 0.0492(11) Uani 1 1 d . . . A 1
C00E C 0.0777(4) 1.1708(3) 1.2857(3) 0.0505(11) Uani 1 1 d . . . A 1
C00F C -0.5552(4) 1.3089(4) 1.1348(3) 0.0552(12) Uani 1 1 d . . . A 1
H00F H -0.6097 1.3206 1.0951 0.066 Uiso 1 1 calc R . . A 1
C00G C -0.2896(4) 1.3813(4) 1.1091(3) 0.0529(12) Uani 1 1 d . . . A 1
C00H C -0.1367(4) 1.3404(4) 0.9756(3) 0.0494(11) Uani 1 1 d . . . A 1
H00H H -0.0860 1.3009 0.9631 0.059 Uiso 1 1 calc R . . A 1
C00I C 0.2090(4) 1.0637(3) 1.3037(3) 0.0517(12) Uani 1 1 d . . . A 1
H00I H 0.2466 1.0288 1.3330 0.062 Uiso 1 1 calc R . . A 1
C00J C 0.0312(4) 1.3680(3) 0.8330(2) 0.0477(11) Uani 1 1 d . . . A 1
H00J H 0.1052 1.3550 0.8419 0.057 Uiso 1 1 calc R . . A 1
C00K C 1.4886(5) -0.0147(4) -0.3368(3) 0.0620(13) Uani 1 1 d . . . B 3
H00K H 1.4919 0.0457 -0.3399 0.074 Uiso 1 1 calc R . . B 3
C00L C 0.1352(4) 1.1194(3) 1.3268(3) 0.0489(11) Uani 1 1 d . . . A 1
H00L H 0.1244 1.1219 1.3718 0.059 Uiso 1 1 calc R . . A 1
C00M C -0.1699(4) 1.4017(3) 0.9367(2) 0.0443(10) Uani 1 1 d . . . A 1
C00N C -0.5867(4) 1.2710(4) 1.1795(3) 0.0552(12) Uani 1 1 d . . . A 1
H00N H -0.6638 1.2572 1.1711 0.066 Uiso 1 1 calc R . . A 1
C00O C 1.5835(5) -0.0540(4) -0.3243(3) 0.0701(15) Uani 1 1 d . . . B 3
H00O H 1.6517 -0.0212 -0.3193 0.084 Uiso 1 1 calc R . . B 3
C00P C -0.1374(4) 1.3966(3) 0.7535(3) 0.0483(11) Uani 1 1 d . . . A 1
H00P H -0.1804 1.4019 0.7073 0.058 Uiso 1 1 calc R . . A 1
C00Q C 0.1719(4) 1.0207(4) 0.4819(3) 0.0551(12) Uani 1 1 d . . . A 1
H00Q H 0.1395 0.9576 0.4596 0.066 Uiso 1 1 calc R . . A 1
C00R C 0.5319(4) 0.9318(3) 0.4920(3) 0.0524(11) Uani 1 1 d . . . A 1
H00R H 0.6099 0.9483 0.5176 0.063 Uiso 1 1 calc R . . A 1
C00S C -0.1807(4) 1.4136(3) 0.8108(3) 0.0471(11) Uani 1 1 d . . . A 1
H00S H -0.2514 1.4333 0.8039 0.056 Uiso 1 1 calc R . . A 1
C00T C 1.2903(5) -0.0196(4) -0.3519(3) 0.0598(12) Uani 1 1 d . U . B 3
H00T H 1.2942 0.0417 -0.3530 0.072 Uiso 1 1 calc R . . B 3
C00U C 0.6272(4) 0.3167(4) 0.4590(3) 0.0564(12) Uani 1 1 d . . . B 3
H00U H 0.6614 0.3790 0.4852 0.068 Uiso 1 1 calc R . . B 3
C00V C -0.0341(4) 1.3503(3) 1.4120(3) 0.0476(11) Uani 1 1 d . . . A 1
C00W C 0.2781(4) 1.0479(4) 0.4826(2) 0.0511(11) Uani 1 1 d . . . A 1
C00X C -0.3988(4) 1.2724(3) 1.2522(3) 0.0521(12) Uani 1 1 d . . . A 1
H00X H -0.3469 1.2588 1.2920 0.063 Uiso 1 1 calc R . . A 1
C00Y C 0.7771(4) 0.7111(4) 0.9662(3) 0.0568(12) Uani 1 1 d . . . A 1
H00Y H 0.8340 0.7454 1.0115 0.068 Uiso 1 1 calc R . . A 1
C00Z C -0.1828(4) 1.4417(4) 1.3854(3) 0.0516(11) Uani 1 1 d . . . A 1
H00Z H -0.2433 1.4566 1.3510 0.062 Uiso 1 1 calc R . . A 1
C010 C 0.4865(4) 0.8392(3) 0.4518(3) 0.0509(11) Uani 1 1 d . . . A 1
C011 C 0.1073(4) 1.2387(4) 0.5967(3) 0.0519(11) Uani 1 1 d . . . A 1
C012 C 0.5530(5) 0.6396(4) 0.5171(3) 0.0563(12) Uani 1 1 d . . . A 1
H012 H 0.5137 0.5877 0.5199 0.068 Uiso 1 1 calc R . . A 1
C013 C 0.6676(5) 0.7817(4) 0.4985(3) 0.0579(13) Uani 1 1 d . . . A 1
H013 H 0.7080 0.8274 0.4893 0.069 Uiso 1 1 calc R . . A 1
C014 C 0.5555(5) 0.6967(4) 1.0474(3) 0.0578(13) Uani 1 1 d . . . A 1
H014 H 0.5368 0.6316 1.0276 0.069 Uiso 1 1 calc R . . A 1
C015 C -0.0302(4) 1.3714(3) 0.7634(3) 0.0470(10) Uani 1 1 d . . . A 1
C016 C 0.6164(5) 0.8846(4) 1.1112(3) 0.0643(15) Uani 1 1 d . . . A 1
H016 H 0.6405 0.9490 1.1349 0.077 Uiso 1 1 calc R . . A 1
C017 C -0.1535(4) 1.3190(3) 1.2828(3) 0.0480(11) Uani 1 1 d . . . A 1
C018 C 0.3095(4) 1.0022(4) 1.2142(3) 0.0533(12) Uani 1 1 d . . . A 1
C019 C -0.3590(4) 1.3142(3) 1.2088(2) 0.0491(11) Uani 1 1 d . . . A 1
C01A C 0.7133(5) 0.6324(4) 0.6211(3) 0.0578(13) Uani 1 1 d . . . A 1
C01B C 0.5505(4) 0.7668(4) 0.4693(3) 0.0530(12) Uani 1 1 d . . . A 1
C01C C 0.1130(4) 1.0847(4) 0.5135(3) 0.0544(12) Uani 1 1 d . . . A 1
H01C H 0.0402 1.0646 0.5109 0.065 Uiso 1 1 calc R . . A 1
C01D C 0.2964(4) 0.2952(4) -0.0873(3) 0.0559(12) Uani 1 1 d . . . B 3
H01D H 0.2841 0.2307 -0.1123 0.067 Uiso 1 1 calc R . . B 3
C01E C 0.1753(4) 1.2968(3) 0.6664(3) 0.0498(11) Uani 1 1 d . . . A 1
H01E H 0.2538 1.3037 0.6787 0.060 Uiso 1 1 calc R . . A 1
C01F C 1.0527(4) -0.3771(4) 0.0296(3) 0.0556(12) Uani 1 1 d . . . B 3
H01F H 1.0434 -0.4400 0.0006 0.067 Uiso 1 1 calc R . . B 3
C01G C 0.3280(4) 0.3446(4) 0.3655(3) 0.0581(12) Uani 1 1 d . . . B 3
H01G H 0.2884 0.3013 0.3774 0.070 Uiso 1 1 calc R . . B 3
C01H C 1.1108(4) -0.3086(4) 0.0143(3) 0.0549(12) Uani 1 1 d . . . B 3
C01I C 0.4176(4) 0.8766(4) 1.2112(3) 0.0591(13) Uani 1 1 d . . . A 1
H01I H 0.4390 0.8261 1.2276 0.071 Uiso 1 1 calc R . . A 1
C01J C -0.1536(5) 1.4901(4) 1.4598(3) 0.0570(12) Uani 1 1 d . . . A 1
H01J H -0.1930 1.5380 1.4762 0.068 Uiso 1 1 calc R . . A 1
C01K C -0.5085(4) 1.2516(4) 1.2378(3) 0.0556(12) Uani 1 1 d . . . A 1
H01K H -0.5331 1.2235 1.2674 0.067 Uiso 1 1 calc R . . A 1
C01L C 0.3420(4) 0.9281(3) 1.2365(3) 0.0525(11) Uani 1 1 d . . . A 1
H01L H 0.3126 0.9116 1.2696 0.063 Uiso 1 1 calc R . . A 1
C01M C 0.8569(5) 0.0390(4) 0.3480(3) 0.0602(13) Uani 1 1 d . . . B 3
H01M H 0.9186 0.0570 0.3359 0.072 Uiso 1 1 calc R . . B 3
O01N O -0.2374(5) 1.0694(4) 1.0932(3) 0.0983(15) Uani 1 1 d . U . A 1
C01O C -0.2857(4) 1.4529(3) 1.0101(2) 0.0485(11) Uani 1 1 d . . . A 1
H01O H -0.3378 1.4915 1.0216 0.058 Uiso 1 1 calc R . . A 1
C01P C 0.3635(4) 0.4485(4) -0.0747(3) 0.0562(12) Uani 1 1 d . . . B 3
H01P H 0.3984 0.4898 -0.0911 0.067 Uiso 1 1 calc R . . B 3
C01Q C -0.0085(4) 1.2360(4) 0.5780(3) 0.0546(12) Uani 1 1 d . . . A 1
H01Q H -0.0570 1.1997 0.5298 0.066 Uiso 1 1 calc R . . A 1
C01R C 0.3589(4) 0.3534(4) -0.1065(3) 0.0556(13) Uani 1 1 d . . . B 3
C01S C 0.7537(5) 0.1837(4) -0.2091(3) 0.0656(14) Uani 1 1 d . . . B 3
H01S H 0.7592 0.1944 -0.1590 0.079 Uiso 1 1 calc R . . B 3
C01T C 0.1770(4) 0.3987(4) 0.0939(3) 0.0598(13) Uani 1 1 d . . . B 3
H01T H 0.1191 0.3545 0.0546 0.072 Uiso 1 1 calc R . . B 3
C01U C 0.7246(5) 0.7307(4) 0.5404(3) 0.0620(14) Uani 1 1 d . . . A 1
H01U H 0.8036 0.7417 0.5594 0.074 Uiso 1 1 calc R . . A 1
C01V C 0.6929(4) 0.2492(4) 0.4572(3) 0.0568(12) Uani 1 1 d . . . B 3
H01V H 0.7713 0.2656 0.4805 0.068 Uiso 1 1 calc R . . B 3
C01W C 0.3478(4) 0.9786(4) 0.4606(3) 0.0520(12) Uani 1 1 d . . . A 1
C01X C 0.3039(4) 0.8878(4) 0.4150(3) 0.0554(12) Uani 1 1 d . . . A 1
H01X H 0.2265 0.8721 0.3874 0.066 Uiso 1 1 calc R . . A 1
C01Y C 0.8770(4) -0.1231(4) 0.2896(3) 0.0569(13) Uani 1 1 d . . . B 3
C01Z C 0.7192(5) 0.6306(4) 0.8320(3) 0.0584(13) Uani 1 1 d . . . A 1
C020 C -0.4390(4) 1.3313(3) 1.1476(3) 0.0495(11) Uani 1 1 d . . . A 1
C021 C 0.8046(5) 0.6857(4) 0.7533(3) 0.0603(13) Uani 1 1 d . . . A 1
H021 H 0.8599 0.7274 0.7962 0.072 Uiso 1 1 calc R . . A 1
C022 C 1.0094(5) -0.3525(4) 0.0867(3) 0.0575(12) Uani 1 1 d . . . B 3
H022 H 0.9693 -0.3987 0.0955 0.069 Uiso 1 1 calc R . . B 3
C023 C 0.6672(5) 0.6633(4) 0.5553(3) 0.0556(13) Uani 1 1 d . . . A 1
C024 C 0.3188(4) 0.4832(4) -0.0205(3) 0.0559(12) Uani 1 1 d . . . B 3
H024 H 0.3229 0.5480 -0.0002 0.067 Uiso 1 1 calc R . . B 3
C025 C 0.4619(4) 0.8991(4) 1.1620(3) 0.0555(12) Uani 1 1 d . . . A 1
C026 C 0.8377(5) 0.1482(4) -0.2332(3) 0.0653(14) Uani 1 1 d . . . B 3
H026 H 0.9010 0.1365 -0.1988 0.078 Uiso 1 1 calc R . . B 3
C027 C 1.0808(5) -0.1930(4) 0.1157(3) 0.0629(14) Uani 1 1 d . . . B 3
H027 H 1.0885 -0.1299 0.1438 0.076 Uiso 1 1 calc R . . B 3
C028 C 0.0035(4) 1.2349(3) 1.3123(3) 0.0496(11) Uani 1 1 d . . . A 1
C029 C 0.2704(4) 0.3878(4) 0.3171(3) 0.0576(13) Uani 1 1 d . . . B 3
H029 H 0.1916 0.3736 0.2966 0.069 Uiso 1 1 calc R . . B 3
C02A C -0.1746(4) 1.3352(4) 1.0311(3) 0.0500(11) Uani 1 1 d . . . A 1
H02A H -0.1498 1.2932 1.0569 0.060 Uiso 1 1 calc R . . A 1
C02B C 0.1299(4) 1.3449(3) 0.7186(3) 0.0497(11) Uani 1 1 d . . . A 1
H02B H 0.1781 1.3831 0.7661 0.060 Uiso 1 1 calc R . . A 1
C02C C 0.4969(5) 0.4381(4) 0.3866(3) 0.0577(13) Uani 1 1 d . . . B 3
H02C H 0.5738 0.4597 0.4137 0.069 Uiso 1 1 calc R . . B 3
C02D C 0.7925(5) 0.6927(4) 0.6856(3) 0.0639(14) Uani 1 1 d . . . A 1
H02D H 0.8390 0.7398 0.6822 0.077 Uiso 1 1 calc R . . A 1
C02E C 0.3566(5) 1.0258(4) 1.1667(4) 0.0655(14) Uani 1 1 d . . . A 1
H02E H 0.3371 1.0775 1.1516 0.079 Uiso 1 1 calc R . . A 1
C02F C 1.0242(4) -0.2600(4) 0.1315(3) 0.0560(12) Uani 1 1 d . . . B 3
C02G C 1.3852(5) -0.0622(4) -0.3452(3) 0.0596(12) Uani 1 1 d . U . B 3
C02H C 0.9762(5) -0.2256(4) 0.1913(3) 0.0563(12) Uani 1 1 d . . . B 3
C02I C -0.0051(4) 1.4003(4) 1.4881(3) 0.0539(12) Uani 1 1 d . . . A 1
H02I H 0.0558 1.3873 1.5234 0.065 Uiso 1 1 calc R . . A 1
C02J C 1.0945(5) -0.3950(4) -0.1159(3) 0.0574(12) Uani 1 1 d . . . B 3
H02J H 1.0293 -0.4330 -0.1222 0.069 Uiso 1 1 calc R . . B 3
C02K C 1.1176(5) 0.0713(4) -0.2954(4) 0.0662(14) Uani 1 1 d . . . B 3
H02K H 1.1926 0.0961 -0.2647 0.079 Uiso 1 1 calc R . . B 3
C02L C 0.8317(5) 0.1293(4) -0.3065(3) 0.0638(14) Uani 1 1 d . . . B 3
C02M C 0.6602(5) 0.5555(4) 0.6267(3) 0.0628(14) Uani 1 1 d . . . A 1
H02M H 0.6160 0.5075 0.5829 0.075 Uiso 1 1 calc R . . A 1
C02N C 0.4273(4) 0.3142(4) -0.1531(3) 0.0552(12) Uani 1 1 d . . . B 3
C02O C 0.3717(4) 0.8201(4) 0.4094(3) 0.0552(12) Uani 1 1 d . . . A 1
H02O H 0.3402 0.7595 0.3763 0.066 Uiso 1 1 calc R . . A 1
C02P C 0.4636(4) 1.0002(3) 0.4950(3) 0.0509(11) Uani 1 1 d . . . A 1
H02P H 0.4966 1.0627 0.5209 0.061 Uiso 1 1 calc R . . A 1
C02Q C 0.6679(5) 0.6926(4) 0.9641(3) 0.0576(13) Uani 1 1 d . . . A 1
C02R C 0.7361(5) 0.6170(4) 0.7610(3) 0.0576(13) Uani 1 1 d . . . A 1
C02S C 1.2277(7) -0.3503(4) -0.1684(4) 0.0820(19) Uani 1 1 d . U . B 3
C02T C 0.3197(4) 1.1431(3) 0.5121(3) 0.0508(11) Uani 1 1 d . . . A 1
H02T H 0.3886 1.1644 0.5096 0.061 Uiso 1 1 calc R . . A 1
C02U C 0.8197(5) -0.2032(4) 0.2330(3) 0.0612(13) Uani 1 1 d . . . B 3
H02U H 0.7455 -0.2242 0.2272 0.073 Uiso 1 1 calc R . . B 3
C02V C 0.0301(4) 1.2844(3) 1.3864(3) 0.0513(11) Uani 1 1 d . . . A 1
H02V H 0.0936 1.2739 1.4215 0.062 Uiso 1 1 calc R . . A 1
C02W C 0.2670(4) 0.4247(4) 0.0054(3) 0.0535(12) Uani 1 1 d . . . B 3
C02X C 0.3176(5) 0.5299(4) 0.1363(3) 0.0624(14) Uani 1 1 d . . . B 3
H02X H 0.3557 0.5756 0.1257 0.075 Uiso 1 1 calc R . . B 3
C02Y C 0.0153(4) 1.3379(3) 0.7022(2) 0.0482(11) Uani 1 1 d . . . A 1
C02Z C 0.4456(4) 0.3642(4) 0.3973(3) 0.0564(13) Uani 1 1 d . . . B 3
C030 C 0.5322(4) 0.8425(4) 1.1253(3) 0.0563(13) Uani 1 1 d . . . A 1
C031 C 0.5295(5) 0.1344(4) 0.3966(3) 0.0616(13) Uani 1 1 d . . . B 3
H031 H 0.4945 0.0722 0.3788 0.074 Uiso 1 1 calc R . . B 3
C032 C 0.6609(5) 0.2038(4) -0.2579(3) 0.0612(13) Uani 1 1 d . . . B 3
C033 C 0.1578(4) 1.1764(4) 0.5483(3) 0.0519(12) Uani 1 1 d . . . A 1
C034 C 0.2280(4) 1.0587(3) 1.2387(3) 0.0521(11) Uani 1 1 d . . . A 1
C035 C -0.0650(5) 1.4949(4) 1.2095(3) 0.0612(13) Uani 1 1 d . U . A 1
H03B H 0.0070 1.5053 1.2024 0.073 Uiso 1 1 calc R . . A 1
H03C H -0.1206 1.5200 1.1763 0.073 Uiso 1 1 calc R . . A 1
C036 C -0.0524(4) 1.2867(3) 0.6302(3) 0.0481(11) Uani 1 1 d . . . A 1
H036 H -0.1306 1.2861 0.6162 0.058 Uiso 1 1 calc R . . A 1
C037 C 1.1521(5) -0.3300(4) -0.0480(3) 0.0587(13) Uani 1 1 d . . . B 3
C038 C 0.2516(4) 0.3302(4) -0.0321(3) 0.0559(12) Uani 1 1 d . . . B 3
H038 H 0.2097 0.2890 -0.0196 0.067 Uiso 1 1 calc R . . B 3
C039 C 0.8040(4) 0.1061(4) 0.3802(3) 0.0564(12) Uani 1 1 d . . . B 3
H039 H 0.8300 0.1691 0.3904 0.068 Uiso 1 1 calc R . . B 3
C03A C 0.4535(4) 0.3518(4) -0.2013(3) 0.0577(13) Uani 1 1 d . . . B 3
H03A H 0.4224 0.4042 -0.2093 0.069 Uiso 1 1 calc R . . B 3
C03B C 0.8016(5) 0.6787(4) 0.9010(3) 0.0595(13) Uani 1 1 d . . . A 1
H03D H 0.8765 0.6896 0.9034 0.071 Uiso 1 1 calc R . . A 1
C03C C -0.0939(4) 1.2514(3) 1.2612(3) 0.0515(11) Uani 1 1 d . . . A 1
C03D C 0.5061(4) 0.7466(3) 1.0957(3) 0.0540(12) Uani 1 1 d . . . A 1
H03E H 0.4541 0.7152 1.1087 0.065 Uiso 1 1 calc R . . A 1
C03E C -0.0651(5) 1.4684(4) 1.5115(3) 0.0580(13) Uani 1 1 d . . . A 1
H03F H -0.0463 1.5008 1.5629 0.070 Uiso 1 1 calc R . . A 1
C03F C -0.1883(5) 1.1107(4) 1.1681(3) 0.0663(13) Uani 1 1 d . U . A 1
H03I H -0.1382 1.0708 1.1887 0.080 Uiso 1 1 calc R . . A 1
H03J H -0.2464 1.1178 1.1912 0.080 Uiso 1 1 calc R . . A 1
C03G C 0.1909(4) 0.4067(4) 0.1672(3) 0.0579(13) Uani 1 1 d . . . B 3
H03G H 0.1421 0.3686 0.1775 0.070 Uiso 1 1 calc R . . B 3
C03H C 0.4713(5) 0.2358(4) -0.1444(3) 0.0681(15) Uani 1 1 d . . . B 3
H03H H 0.4520 0.2070 -0.1133 0.082 Uiso 1 1 calc R . . B 3
C03I C -0.2510(4) 1.3930(3) 1.0496(3) 0.0482(11) Uani 1 1 d . . . A 1
C03J C 0.5876(5) 0.6378(4) 0.8976(3) 0.0598(13) Uani 1 1 d . . . A 1
H03M H 0.5146 0.6213 0.8965 0.072 Uiso 1 1 calc R . . A 1
C03K C 0.5445(6) 0.1984(4) -0.1813(4) 0.0730(16) Uani 1 1 d . . . B 3
H03K H 0.5746 0.1450 -0.1745 0.088 Uiso 1 1 calc R . . B 3
C03L C 1.1258(5) -0.2176(4) 0.0596(3) 0.0577(13) Uani 1 1 d . . . B 3
H03L H 1.1677 -0.1713 0.0520 0.069 Uiso 1 1 calc R . . B 3
C03M C 0.8232(4) -0.0552(4) 0.3323(3) 0.0544(12) Uani 1 1 d . . . B 3
C03N C 0.7127(5) 0.0825(4) 0.3980(3) 0.0579(13) Uani 1 1 d . . . B 3
C03O C 0.8687(5) -0.2535(4) 0.1845(3) 0.0596(13) Uani 1 1 d . . . B 3
H03O H 0.8273 -0.3082 0.1459 0.072 Uiso 1 1 calc R . . B 3
C03P C 0.0951(4) 1.1638(4) 1.2194(3) 0.0560(12) Uani 1 1 d . . . A 1
H03P H 0.0556 1.1972 1.1894 0.067 Uiso 1 1 calc R . . A 1
C03Q C 0.4402(5) 0.4809(4) 0.3382(3) 0.0605(13) Uani 1 1 d . . . B 3
H03Q H 0.4787 0.5305 0.3320 0.073 Uiso 1 1 calc R . . B 3
C03R C 0.5108(4) 0.2978(4) 0.4238(3) 0.0553(12) Uani 1 1 d . . . B 3
C03S C 0.3332(5) 0.5390(4) 0.2093(3) 0.0632(14) Uani 1 1 d . . . B 3
H03S H 0.3813 0.5904 0.2483 0.076 Uiso 1 1 calc R . . B 3
C03T C 0.2471(4) 0.4550(4) 0.0775(3) 0.0576(13) Uani 1 1 d . . . B 3
C03U C 0.2617(4) 1.2053(4) 0.5446(3) 0.0518(11) Uani 1 1 d . . . A 1
H03U H 0.2919 1.2689 0.5648 0.062 Uiso 1 1 calc R . . A 1
C03V C 0.1686(5) 1.1092(4) 1.1962(3) 0.0577(13) Uani 1 1 d . . . A 1
H03V H 0.1787 1.1062 1.1508 0.069 Uiso 1 1 calc R . . A 1
C03W C 0.7375(5) 0.1488(4) -0.3560(3) 0.0651(14) Uani 1 1 d . . . B 3
H03W H 0.7298 0.1354 -0.4067 0.078 Uiso 1 1 calc R . . B 3
C03X C 0.6712(5) 0.5482(4) 0.6960(3) 0.0598(13) Uani 1 1 d . . . A 1
H03X H 0.6339 0.4954 0.6988 0.072 Uiso 1 1 calc R . . A 1
C03Y C 1.2881(6) -0.4483(4) -0.3468(4) 0.0762(16) Uani 1 1 d . U . C 3
C03Z C 1.2535(5) -0.2791(4) -0.0390(4) 0.0718(16) Uani 1 1 d . . . B 3
H03Z H 1.2965 -0.2363 0.0082 0.086 Uiso 1 1 calc R . . B 3
C040 C 0.6123(5) 0.6069(4) 0.8327(3) 0.0587(13) Uani 1 1 d . . . A 1
H040 H 0.5561 0.5693 0.7882 0.070 Uiso 1 1 calc R . . A 1
C041 C 0.0430(5) 1.5248(5) 1.3347(3) 0.0729(16) Uani 1 1 d . U . A 1
H04B H 0.0416 1.5511 1.3851 0.109 Uiso 1 1 calc GR . . A 1
H04F H 0.1102 1.5537 1.3315 0.109 Uiso 1 1 calc GR . . A 1
H04K H 0.0433 1.4583 1.3230 0.109 Uiso 1 1 calc GR . . A 1
C042 C 1.2951(6) -0.3809(5) -0.4415(4) 0.0790(18) Uani 1 1 d . U . C 3
H042 H 1.2921 -0.3295 -0.4587 0.095 Uiso 1 1 calc R . . C 3
C043 C 1.0342(5) 0.1180(4) -0.2817(3) 0.0643(14) Uani 1 1 d . . . B 3
H043 H 1.0519 0.1731 -0.2405 0.077 Uiso 1 1 calc R . . B 3
C044 C 0.6452(4) 0.1541(4) 0.4207(3) 0.0570(12) Uani 1 1 d . . . B 3
C045 C 0.6670(5) 0.8347(4) 1.0629(3) 0.0628(14) Uani 1 1 d . . . A 1
H045 H 0.7252 0.8648 1.0542 0.075 Uiso 1 1 calc R . . A 1
C046 C 0.5731(5) 0.2401(4) -0.2283(3) 0.0599(13) Uani 1 1 d . . . B 3
C047 C 1.2887(7) -0.3697(4) -0.3717(5) 0.0859(17) Uani 1 1 d . U . C 3
C048 C 0.6559(4) 0.1876(4) -0.3304(3) 0.0633(14) Uani 1 1 d . . . B 3
H048 H 0.5950 0.2036 -0.3636 0.076 Uiso 1 1 calc R . . B 3
C049 C 1.0953(5) -0.0115(4) -0.3531(4) 0.0755(18) Uani 1 1 d . . . B 3
C04A C 0.6791(5) -0.0109(4) 0.3839(3) 0.0589(13) Uani 1 1 d . . . B 3
H04A H 0.6180 -0.0286 0.3966 0.071 Uiso 1 1 calc R . . B 3
C04B C 0.6312(4) 0.7401(4) 1.0276(3) 0.0542(12) Uani 1 1 d . . . A 1
C04C C 1.1321(6) -0.4052(4) -0.1759(4) 0.0698(15) Uani 1 1 d . U . B 3
H04C H 1.0917 -0.4504 -0.2224 0.084 Uiso 1 1 calc R . . B 3
C04D C 0.9897(4) -0.1005(4) 0.3009(3) 0.0596(13) Uani 1 1 d . . . B 3
H04D H 1.0334 -0.0499 0.3429 0.072 Uiso 1 1 calc R . . B 3
C04E C 0.4654(4) 0.2039(4) 0.3983(3) 0.0560(12) Uani 1 1 d . . . B 3
H04E H 0.3868 0.1878 0.3815 0.067 Uiso 1 1 calc R . . B 3
C04F C 0.9217(5) 0.0852(4) -0.3282(4) 0.0686(15) Uani 1 1 d . . . B 3
C04G C 1.2701(7) -0.4402(4) -0.2798(4) 0.0839(17) Uani 1 1 d . U . C 3
H04G H 1.2688 -0.4926 -0.2642 0.101 Uiso 1 1 calc R . . C 3
C04H C 1.3017(6) -0.5331(4) -0.3920(4) 0.0749(17) Uani 1 1 d . U . C 3
H04H H 1.3045 -0.5847 -0.3752 0.090 Uiso 1 1 calc R . . C 3
C04I C 1.0390(5) -0.1493(4) 0.2532(3) 0.0630(14) Uani 1 1 d . . . B 3
H04I H 1.1154 -0.1317 0.2618 0.076 Uiso 1 1 calc R . . B 3
C04J C 1.3059(5) -0.4648(4) -0.4863(4) 0.0707(15) Uani 1 1 d . U . C 3
H04J H 1.3099 -0.4713 -0.5338 0.085 Uiso 1 1 calc R . . C 3
C04K C 1.1904(6) -0.0643(4) -0.3568(4) 0.0782(17) Uani 1 1 d . U . B 3
C04L C 0.2772(4) 0.4713(4) 0.2257(3) 0.0576(13) Uani 1 1 d . . . B 3
C04M C 0.3256(5) 0.4522(4) 0.2975(3) 0.0571(13) Uani 1 1 d . . . B 3
C04N C 1.5801(6) -0.1417(4) -0.3188(4) 0.0786(18) Uani 1 1 d . . . B 3
H04N H 1.6459 -0.1692 -0.3104 0.094 Uiso 1 1 calc R . . B 3
C04O C 0.4306(5) 0.9752(4) 1.1414(3) 0.0637(14) Uani 1 1 d . . . A 1
H04O H 0.4609 0.9928 1.1091 0.076 Uiso 1 1 calc R . . A 1
C04P C 0.9853(6) -0.0423(5) -0.4015(5) 0.096(3) Uani 1 1 d . . . B 3
H04P H 0.9684 -0.0970 -0.4429 0.115 Uiso 1 1 calc R . . B 3
C04Q C 1.3814(6) -0.1521(4) -0.3391(4) 0.0709(15) Uani 1 1 d . U . B 3
C04S C 0.5245(4) 0.3145(4) -0.2385(3) 0.0558(12) Uani 1 1 d . . . B 3
H04S H 0.5396 0.3416 -0.2718 0.067 Uiso 1 1 calc R . . B 3
C04T C 1.2894(6) -0.2910(5) -0.0975(5) 0.085(2) Uani 1 1 d . U . B 3
H04T H 1.3590 -0.2578 -0.0897 0.102 Uiso 1 1 calc R . . B 3
C04V C 1.4819(7) -0.1890(4) -0.3256(4) 0.0799(19) Uani 1 1 d . . . B 3
H04V H 1.4816 -0.2487 -0.3210 0.096 Uiso 1 1 calc R . . B 3
C04W C -0.3345(7) 1.1115(6) 1.0652(5) 0.103(2) Uani 1 1 d . U . A 1
H04L H -0.3845 1.1100 1.0931 0.154 Uiso 1 1 calc GR . . A 1
H04M H -0.3738 1.0773 1.0125 0.154 Uiso 1 1 calc GR . . A 1
H04Q H -0.3103 1.1756 1.0712 0.154 Uiso 1 1 calc GR . . A 1
C04X C 1.2545(8) -0.3573(5) -0.2365(5) 0.097(2) Uani 1 1 d . U . . .
C04Y C 0.7333(5) -0.0782(4) 0.3516(3) 0.0609(13) Uani 1 1 d . . . B 3
H04Y H 0.7084 -0.1411 0.3425 0.073 Uiso 1 1 calc R . . B 3
C04Z C 1.3111(6) -0.5433(4) -0.4598(4) 0.0746(16) Uani 1 1 d . U . C 3
H04Z H 1.3209 -0.6012 -0.4893 0.090 Uiso 1 1 calc R . . C 3
C050 C 1.2758(8) -0.2842(5) -0.3255(5) 0.101(2) Uani 1 1 d . U . . .
C051 C 1.2780(7) -0.1972(4) -0.3446(5) 0.0895(17) Uani 1 1 d . U . B 3
C054 C 0.9006(6) 0.0062(5) -0.3894(5) 0.090(2) Uani 1 1 d . . . B 3
H054 H 0.8268 -0.0149 -0.4237 0.108 Uiso 1 1 calc R . . B 3
C11 C 1.1861(7) -0.1555(4) -0.3584(5) 0.096(2) Uani 1 1 d . U . . .
O1 O 1.0639(6) -0.2021(4) -0.3880(5) 0.071(3) Uani 0.574(12) 1 d D U P B 3
C1 C 1.017(2) -0.2845(11) -0.4462(10) 0.096(7) Uani 0.574(12) 1 d D U P B 3
H1A H 1.0764 -0.3215 -0.4536 0.116 Uiso 0.574(12) 1 calc R . P B 3
H1B H 0.9640 -0.3207 -0.4344 0.116 Uiso 0.574(12) 1 calc R . P B 3
O5 O 0.9632(9) -0.2654(7) -0.5097(6) 0.104(4) Uani 0.574(12) 1 d D U P B 3
C8AA C 1.4088(11) -0.1436(10) -0.1474(10) 0.117(5) Uani 0.535(12) 1 d D U P B 1
H8AA H 1.4547 -0.1797 -0.1194 0.140 Uiso 0.535(12) 1 calc R . P B 1
H8AB H 1.4452 -0.1303 -0.1808 0.140 Uiso 0.535(12) 1 calc R . P B 1
O0AA O 1.2998(8) -0.1923(5) -0.1885(5) 0.075(3) Uani 0.535(12) 1 d D U P B 1
C12 C 1.0181(15) -0.2396(11) -0.5557(9) 0.112(5) Uani 0.574(12) 1 d D U P B 3
H12A H 0.9623 -0.2294 -0.5978 0.168 Uiso 0.574(12) 1 calc R . P B 3
H12B H 1.0712 -0.1829 -0.5262 0.168 Uiso 0.574(12) 1 calc R . P B 3
H12C H 1.0576 -0.2892 -0.5740 0.168 Uiso 0.574(12) 1 calc R . P B 3
O2AA O 1.2227(8) -0.1984(5) -0.2286(5) 0.053(3) Uani 0.465(12) 1 d D U P B -1
O7 O 1.1145(7) -0.1916(6) -0.3269(6) 0.060(3) Uani 0.426(12) 1 d . U P B -3
C2 C 1.0577(11) -0.2775(9) -0.3781(9) 0.069(4) Uani 0.426(12) 1 d . U P B -3
H2A H 1.0117 -0.3055 -0.3562 0.083 Uiso 0.426(12) 1 calc R . P B -3
H2B H 1.1129 -0.3183 -0.3868 0.083 Uiso 0.426(12) 1 calc R . P B -3
C2AA C 1.3933(16) 0.0264(9) -0.1068(11) 0.107(5) Uani 0.535(12) 1 d D U P B 1
H2AA H 1.4653 0.0494 -0.1076 0.161 Uiso 0.535(12) 1 calc GR . P B 1
H2AB H 1.3783 0.0686 -0.0647 0.161 Uiso 0.535(12) 1 calc GR . P B 1
H2AC H 1.3344 0.0227 -0.1531 0.161 Uiso 0.535(12) 1 calc GR . P B 1
O15 O 1.3960(12) -0.0624(7) -0.0993(6) 0.114(4) Uani 0.535(12) 1 d D U P B 1
C9 C 1.0390(17) -0.2884(14) -0.5024(11) 0.096(6) Uani 0.426(12) 1 d D U P B -3
H9A H 1.0458 -0.3537 -0.5200 0.145 Uiso 0.426(12) 1 calc GR . P B -3
H9B H 1.1132 -0.2513 -0.4803 0.145 Uiso 0.426(12) 1 calc GR . P B -3
H9C H 0.9941 -0.2705 -0.5441 0.145 Uiso 0.426(12) 1 calc GR . P B -3
O1AA O 0.9869(19) -0.2734(16) -0.4484(13) 0.114(9) Uani 0.426(12) 1 d D U P B
-3
C3AA C 1.512(3) -0.121(2) -0.112(2) 0.185(7) Uani 0.465(12) 1 d D U P B -1
H3AA H 1.5844 -0.1078 -0.1168 0.278 Uiso 0.465(12) 1 calc GR . P B -1
H3AB H 1.4830 -0.1864 -0.1362 0.278 Uiso 0.465(12) 1 calc GR . P B -1
H3AC H 1.5206 -0.1029 -0.0594 0.278 Uiso 0.465(12) 1 calc GR . P B -1
O10 O 1.4333(14) -0.0667(15) -0.1479(14) 0.185(7) Uani 0.465(12) 1 d D U P B -1
C14 C 1.322(2) -0.125(2) -0.186(2) 0.185(7) Uani 0.465(12) 1 d D U P B -1
H14A H 1.2908 -0.0822 -0.2130 0.222 Uiso 0.465(12) 1 calc R . P B -1
H14B H 1.3001 -0.1046 -0.1413 0.222 Uiso 0.465(12) 1 calc R . P B -1
C3 C 1.2977(13) -0.2738(8) -0.2403(9) 0.063(3) Uani 0.535(12) 1 d . . P B 1
C5 C 1.2367(13) -0.2817(8) -0.2728(8) 0.046(3) Uani 0.465(12) 1 d . . P B -1


_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
O003 C00D 1.398(6) . ?
O003 C035 1.426(7) . ?
O004 C03C 1.387(6) . ?
O004 C03F 1.451(7) . ?
O005 C035 1.394(7) . ?
O005 C041 1.435(7) . ?
C006 C00A 1.408(6) . ?
C006 C00J 1.378(7) . ?
C007 C00V 1.434(7) . ?
C007 C00Z 1.417(7) . ?
C007 C017 1.410(7) . ?
C008 C00D 1.370(7) . ?
C008 C017 1.497(6) . ?
C008 C019 1.439(7) . ?
C009 C00G 1.392(7) . ?
C009 C020 1.420(7) . ?
C00A C00M 1.492(7) . ?
C00A C00S 1.399(6) . ?
C00B C00M 1.391(6) . ?
C00B C01O 1.391(7) . ?
C00C C012 1.384(8) . ?
C00C C01B 1.394(8) . ?
C00D C00G 1.422(7) . ?
C00E C00L 1.381(7) . ?
C00E C028 1.503(6) . ?
C00E C03P 1.394(7) . ?
C00F C00N 1.354(8) . ?
C00F C020 1.436(7) . ?
C00G C03I 1.486(7) . ?
C00H C00M 1.395(7) . ?
C00H C02A 1.373(7) . ?
C00I C00L 1.399(7) . ?
C00I C034 1.385(7) . ?
C00J C015 1.390(7) . ?
C00K C00O 1.368(8) . ?
C00K C02G 1.420(8) . ?
C00N C01K 1.401(7) . ?
C00O C04N 1.387(10) . ?
C00P C00S 1.393(7) . ?
C00P C015 1.413(7) . ?
C00Q C00W 1.401(8) . ?
C00Q C01C 1.393(7) . ?
C00R C010 1.402(7) . ?
C00R C02P 1.398(7) . ?
C00T C02G 1.397(8) . ?
C00T C04K 1.386(8) . ?
C00U C01V 1.366(8) . ?
C00U C03R 1.408(7) . ?
C00V C02I 1.410(7) . ?
C00V C02V 1.416(7) . ?
C00W C01W 1.478(7) . ?
C00W C02T 1.413(7) . ?
C00X C019 1.421(8) . ?
C00X C01K 1.346(8) . ?
C00Y C02Q 1.401(8) . ?
C00Y C03B 1.397(8) . ?
C00Z C01J 1.376(7) . ?
C010 C01B 1.475(7) . ?
C010 C02O 1.413(7) . ?
C011 C01E 1.392(7) . ?
C011 C01Q 1.407(7) . ?
C011 C033 1.479(7) . ?
C012 C023 1.392(8) . ?
C013 C01B 1.407(8) . ?
C013 C01U 1.385(8) . ?
C014 C03D 1.387(7) . ?
C014 C04B 1.373(8) . ?
C015 C02Y 1.492(6) . ?
C016 C030 1.380(8) . ?
C016 C045 1.397(8) . ?
C017 C03C 1.366(7) . ?
C018 C01L 1.379(8) . ?
C018 C02E 1.401(8) . ?
C018 C034 1.497(7) . ?
C019 C020 1.434(6) . ?
C01A C023 1.494(7) . ?
C01A C02D 1.394(8) . ?
C01A C02M 1.390(8) . ?
C01C C033 1.377(8) . ?
C01D C01R 1.389(8) . ?
C01D C038 1.388(8) . ?
C01E C02B 1.398(7) . ?
C01F C01H 1.423(8) . ?
C01F C022 1.390(8) . ?
C01G C029 1.380(8) . ?
C01G C02Z 1.416(8) . ?
C01H C037 1.468(8) . ?
C01H C03L 1.391(7) . ?
C01I C01L 1.402(7) . ?
C01I C025 1.402(8) . ?
C01J C03E 1.404(8) . ?
C01M C039 1.375(8) . ?
C01M C03M 1.405(8) . ?
O01N C03F 1.366(8) . ?
O01N C04W 1.461(9) . ?
C01O C03I 1.389(7) . ?
C01P C01R 1.402(8) . ?
C01P C024 1.370(8) . ?
C01Q C036 1.398(7) . ?
C01R C02N 1.498(8) . ?
C01S C026 1.385(8) . ?
C01S C032 1.397(8) . ?
C01T C03G 1.394(8) . ?
C01T C03T 1.398(9) . ?
C01U C023 1.401(8) . ?
C01V C044 1.433(8) . ?
C01W C01X 1.397(7) . ?
C01W C02P 1.400(7) . ?
C01X C02O 1.387(7) . ?
C01Y C02U 1.382(8) . ?
C01Y C03M 1.486(8) . ?
C01Y C04D 1.400(8) . ?
C01Z C02R 1.466(8) . ?
C01Z C03B 1.409(8) . ?
C01Z C040 1.407(8) . ?
C021 C02D 1.359(8) . ?
C021 C02R 1.419(9) . ?
C022 C02F 1.406(7) . ?
C024 C02W 1.403(8) . ?
C025 C030 1.491(7) . ?
C025 C04O 1.389(8) . ?
C026 C02L 1.392(9) . ?
C027 C02F 1.401(8) . ?
C027 C03L 1.388(8) . ?
C028 C02V 1.378(7) . ?
C028 C03C 1.433(7) . ?
C029 C04M 1.409(8) . ?
C02A C03I 1.414(7) . ?
C02B C02Y 1.391(7) . ?
C02C C02Z 1.393(8) . ?
C02C C03Q 1.374(8) . ?
C02E C04O 1.379(8) . ?
C02F C02H 1.492(7) . ?
C02G C04Q 1.424(8) . ?
C02H C03O 1.376(8) . ?
C02H C04I 1.410(8) . ?
C02I C03E 1.385(7) . ?
C02J C037 1.376(8) . ?
C02J C04C 1.405(8) . ?
C02K C043 1.369(8) . ?
C02K C049 1.389(8) . ?
C02L C03W 1.411(9) . ?
C02L C04F 1.481(8) . ?
C02M C03X 1.397(8) . ?
C02N C03A 1.382(8) . ?
C02N C03H 1.390(8) . ?
C02Q C03J 1.393(8) . ?
C02Q C04B 1.498(7) . ?
C02R C03X 1.390(8) . ?
C02S C04C 1.398(10) . ?
C02S C04T 1.393(11) . ?
C02S C04X 1.489(10) . ?
C02T C03U 1.376(7) . ?
C02U C03O 1.389(8) . ?
C02W C038 1.397(8) . ?
C02W C03T 1.493(8) . ?
C02X C03S 1.380(8) . ?
C02X C03T 1.401(8) . ?
C02Y C036 1.391(7) . ?
C02Z C03R 1.466(8) . ?
C030 C03D 1.398(7) . ?
C031 C044 1.393(8) . ?
C031 C04E 1.377(8) . ?
C032 C046 1.488(8) . ?
C032 C048 1.386(9) . ?
C033 C03U 1.416(8) . ?
C034 C03V 1.397(7) . ?
C037 C03Z 1.417(8) . ?
C039 C03N 1.390(8) . ?
C03A C04S 1.392(8) . ?
C03G C04L 1.407(8) . ?
C03H C03K 1.413(9) . ?
C03J C040 1.391(8) . ?
C03K C046 1.415(9) . ?
C03M C04Y 1.389(8) . ?
C03N C044 1.485(8) . ?
C03N C04A 1.398(8) . ?
C03P C03V 1.389(7) . ?
C03Q C04M 1.410(8) . ?
C03R C04E 1.408(8) . ?
C03S C04L 1.412(9) . ?
C03W C048 1.388(8) . ?
C03Y C047 1.442(9) . ?
C03Y C04G 1.409(10) . ?
C03Y C04H 1.406(8) . ?
C03Z C04T 1.362(10) . ?
C042 C047 1.393(10) . ?
C042 C04J 1.379(9) . ?
C043 C04F 1.418(8) . ?
C045 C04B 1.398(8) . ?
C046 C04S 1.364(8) . ?
C047 C050 1.418(9) . ?
C049 C04K 1.503(9) . ?
C049 C04P 1.399(10) . ?
C04A C04Y 1.388(8) . ?
C04D C04I 1.372(8) . ?
C04F C054 1.392(9) . ?
C04G C04X 1.377(9) . ?
C04H C04Z 1.370(9) . ?
C04J C04Z 1.454(9) . ?
C04K C11 1.393(10) . ?
C04L C04M 1.505(8) . ?
C04N C04V 1.371(10) . ?
C04P C054 1.388(10) . ?
C04Q C04V 1.411(10) . ?
C04Q C051 1.425(10) . ?
C04X C3 1.409(14) . ?
C04X C5 1.538(15) . ?
C050 C051 1.501(11) . ?
C050 C3 1.604(18) . ?
C050 C5 1.300(14) . ?
C051 C11 1.358(11) . ?
C11 O1 1.541(11) . ?
C11 O7 1.443(12) . ?
O1 C1 1.393(10) . ?
O1 O7 1.152(12) . ?
O1 C2 1.236(17) . ?
O1 O1AA 1.42(2) . ?
C1 O5 1.37(3) . ?
C1 C2 1.27(3) . ?
C1 C9 1.23(4) . ?
O5 C12 1.453(10) . ?
O5 C9 1.03(2) . ?
O5 O1AA 1.22(3) . ?
C8AA O0AA 1.416(10) . ?
C8AA O15 1.387(10) . ?
C8AA C3AA 1.26(3) . ?
C8AA O10 1.21(2) . ?
C8AA C14 1.24(4) . ?
O0AA O2AA 1.038(11) . ?
O0AA C14 1.05(3) . ?
O0AA C3 1.364(15) . ?
O0AA C5 1.751(17) . ?
C12 C9 1.45(3) . ?
O2AA C14 1.498(10) . ?
O2AA C3 1.551(15) . ?
O2AA C5 1.382(13) . ?
O7 C2 1.403(17) . ?
C2 O1AA 1.44(3) . ?
C2AA O15 1.420(9) . ?
C2AA O10 1.62(3) . ?
O15 C3AA 1.82(4) . ?
O15 O10 1.20(3) . ?
O15 C14 1.65(3) . ?
C9 O1AA 1.415(11) . ?
C3AA O10 1.482(11) . ?
O10 C14 1.485(10) . ?
C3 C5 0.821(13) . ?

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
C00D O003 C035 113.8(4) . . ?
C03C O004 C03F 112.7(4) . . ?
C035 O005 C041 112.4(4) . . ?
C00J C006 C00A 121.0(4) . . ?
C00Z C007 C00V 117.5(4) . . ?
C017 C007 C00V 119.0(4) . . ?
C017 C007 C00Z 123.5(4) . . ?
C00D C008 C017 118.8(4) . . ?
C00D C008 C019 119.0(4) . . ?
C019 C008 C017 122.0(4) . . ?
C00G C009 C020 121.4(4) . . ?
C006 C00A C00M 118.2(4) . . ?
C00S C00A C006 117.5(4) . . ?
C00S C00A C00M 124.2(4) . . ?
C00M C00B C01O 120.0(4) . . ?
C012 C00C C01B 121.4(5) . . ?
O003 C00D C00G 118.0(4) . . ?
C008 C00D O003 118.3(4) . . ?
C008 C00D C00G 123.5(4) . . ?
C00L C00E C028 122.0(5) . . ?
C00L C00E C03P 117.1(4) . . ?
C03P C00E C028 120.9(4) . . ?
C00N C00F C020 119.8(5) . . ?
C009 C00G C00D 117.2(5) . . ?
C009 C00G C03I 121.5(4) . . ?
C00D C00G C03I 120.6(4) . . ?
C02A C00H C00M 122.4(4) . . ?
C034 C00I C00L 121.0(4) . . ?
C006 C00J C015 121.9(4) . . ?
C00O C00K C02G 121.5(6) . . ?
C00E C00L C00I 121.7(5) . . ?
C00B C00M C00A 124.3(4) . . ?
C00B C00M C00H 118.3(4) . . ?
C00H C00M C00A 117.4(4) . . ?
C00F C00N C01K 121.6(5) . . ?
C00K C00O C04N 119.8(7) . . ?
C00S C00P C015 120.8(4) . . ?
C01C C00Q C00W 121.0(5) . . ?
C02P C00R C010 120.7(5) . . ?
C00P C00S C00A 121.0(4) . . ?
C04K C00T C02G 121.8(5) . . ?
C01V C00U C03R 122.6(5) . . ?
C02I C00V C007 120.0(4) . . ?
C02I C00V C02V 121.1(4) . . ?
C02V C00V C007 118.8(4) . . ?
C00Q C00W C01W 120.8(5) . . ?
C00Q C00W C02T 117.3(4) . . ?
C02T C00W C01W 121.6(5) . . ?
C01K C00X C019 121.2(5) . . ?
C03B C00Y C02Q 119.5(5) . . ?
C01J C00Z C007 122.0(5) . . ?
C00R C010 C01B 119.1(4) . . ?
C00R C010 C02O 117.0(4) . . ?
C02O C010 C01B 122.2(5) . . ?
C01E C011 C01Q 118.0(4) . . ?
C01E C011 C033 119.3(4) . . ?
C01Q C011 C033 122.5(5) . . ?
C00C C012 C023 121.0(5) . . ?
C01U C013 C01B 120.9(6) . . ?
C04B C014 C03D 121.1(5) . . ?
C00J C015 C00P 117.4(4) . . ?
C00J C015 C02Y 118.0(4) . . ?
C00P C015 C02Y 124.1(4) . . ?
C030 C016 C045 121.5(5) . . ?
C007 C017 C008 123.1(4) . . ?
C03C C017 C007 120.1(4) . . ?
C03C C017 C008 116.7(4) . . ?
C01L C018 C02E 117.7(5) . . ?
C01L C018 C034 123.6(5) . . ?
C02E C018 C034 118.7(5) . . ?
C00X C019 C008 123.3(4) . . ?
C00X C019 C020 118.3(5) . . ?
C020 C019 C008 118.4(4) . . ?
C02D C01A C023 119.5(5) . . ?
C02M C01A C023 121.1(5) . . ?
C02M C01A C02D 117.4(5) . . ?
C00C C01B C010 119.0(5) . . ?
C00C C01B C013 117.0(5) . . ?
C013 C01B C010 122.0(5) . . ?
C033 C01C C00Q 121.5(5) . . ?
C038 C01D C01R 120.8(5) . . ?
C011 C01E C02B 121.0(4) . . ?
C022 C01F C01H 120.5(5) . . ?
C029 C01G C02Z 120.6(6) . . ?
C01F C01H C037 122.8(5) . . ?
C03L C01H C01F 118.0(5) . . ?
C03L C01H C037 119.2(5) . . ?
C01L C01I C025 120.5(5) . . ?
C00Z C01J C03E 119.8(5) . . ?
C00X C01K C00N 120.6(5) . . ?
C018 C01L C01I 121.4(5) . . ?
C039 C01M C03M 122.4(5) . . ?
C03F O01N C04W 110.0(6) . . ?
C03I C01O C00B 121.6(4) . . ?
C024 C01P C01R 121.3(5) . . ?
C036 C01Q C011 120.0(5) . . ?
C01D C01R C01P 117.5(5) . . ?
C01D C01R C02N 119.8(5) . . ?
C01P C01R C02N 122.3(5) . . ?
C026 C01S C032 120.5(6) . . ?
C03G C01T C03T 120.8(5) . . ?
C013 C01U C023 120.9(5) . . ?
C00U C01V C044 120.9(5) . . ?
C01X C01W C00W 123.1(5) . . ?
C01X C01W C02P 117.4(4) . . ?
C02P C01W C00W 118.9(4) . . ?
C02O C01X C01W 121.0(5) . . ?
C02U C01Y C03M 123.8(5) . . ?
C02U C01Y C04D 117.1(5) . . ?
C04D C01Y C03M 118.6(5) . . ?
C03B C01Z C02R 123.0(5) . . ?
C040 C01Z C02R 119.7(5) . . ?
C040 C01Z C03B 116.7(5) . . ?
C009 C020 C00F 121.6(4) . . ?
C009 C020 C019 119.7(4) . . ?
C019 C020 C00F 118.5(4) . . ?
C02D C021 C02R 121.1(6) . . ?
C01F C022 C02F 120.9(5) . . ?
C012 C023 C01A 116.8(5) . . ?
C012 C023 C01U 117.4(5) . . ?
C01U C023 C01A 124.0(5) . . ?
C01P C024 C02W 121.1(5) . . ?
C01I C025 C030 124.5(5) . . ?
C04O C025 C01I 117.5(5) . . ?
C04O C025 C030 117.8(5) . . ?
C01S C026 C02L 121.7(6) . . ?
C03L C027 C02F 120.9(5) . . ?
C02V C028 C00E 121.2(4) . . ?
C02V C028 C03C 117.4(4) . . ?
C03C C028 C00E 121.3(4) . . ?
C01G C029 C04M 121.7(5) . . ?
C00H C02A C03I 119.4(4) . . ?
C02Y C02B C01E 121.2(4) . . ?
C03Q C02C C02Z 122.4(5) . . ?
C021 C02D C01A 121.5(6) . . ?
C04O C02E C018 121.1(5) . . ?
C022 C02F C02H 125.2(5) . . ?
C027 C02F C022 118.3(5) . . ?
C027 C02F C02H 116.3(5) . . ?
C00K C02G C04Q 118.9(6) . . ?
C00T C02G C00K 121.5(5) . . ?
C00T C02G C04Q 119.3(6) . . ?
C03O C02H C02F 124.0(5) . . ?
C03O C02H C04I 118.1(5) . . ?
C04I C02H C02F 117.0(5) . . ?
C03E C02I C00V 120.2(5) . . ?
C037 C02J C04C 120.1(5) . . ?
C043 C02K C049 121.6(6) . . ?
C026 C02L C03W 117.9(5) . . ?
C026 C02L C04F 117.7(6) . . ?
C03W C02L C04F 124.3(6) . . ?
C01A C02M C03X 120.6(5) . . ?
C03A C02N C01R 125.4(5) . . ?
C03A C02N C03H 117.9(5) . . ?
C03H C02N C01R 116.7(5) . . ?
C01X C02O C010 121.5(5) . . ?
C00R C02P C01W 121.6(5) . . ?
C00Y C02Q C04B 122.0(5) . . ?
C03J C02Q C00Y 118.8(5) . . ?
C03J C02Q C04B 118.6(5) . . ?
C021 C02R C01Z 119.9(5) . . ?
C03X C02R C01Z 122.5(5) . . ?
C03X C02R C021 116.5(5) . . ?
C04C C02S C04X 118.1(7) . . ?
C04T C02S C04C 117.0(6) . . ?
C04T C02S C04X 124.9(7) . . ?
C03U C02T C00W 120.8(5) . . ?
C01Y C02U C03O 121.2(5) . . ?
C028 C02V C00V 122.1(4) . . ?
C024 C02W C03T 124.0(5) . . ?
C038 C02W C024 117.1(5) . . ?
C038 C02W C03T 117.8(5) . . ?
C03S C02X C03T 121.8(6) . . ?
C02B C02Y C015 119.6(4) . . ?
C036 C02Y C015 122.1(4) . . ?
C036 C02Y C02B 117.5(4) . . ?
C01G C02Z C03R 121.2(5) . . ?
C02C C02Z C01G 116.5(5) . . ?
C02C C02Z C03R 120.6(5) . . ?
C016 C030 C025 120.2(5) . . ?
C016 C030 C03D 117.9(5) . . ?
C03D C030 C025 121.4(5) . . ?
C04E C031 C044 120.9(5) . . ?
C01S C032 C046 117.4(5) . . ?
C048 C032 C01S 118.1(5) . . ?
C048 C032 C046 124.5(5) . . ?
C01C C033 C011 120.6(5) . . ?
C01C C033 C03U 117.5(5) . . ?
C03U C033 C011 121.2(5) . . ?
C00I C034 C018 121.9(4) . . ?
C00I C034 C03V 117.6(4) . . ?
C03V C034 C018 120.5(5) . . ?
O005 C035 O003 111.6(5) . . ?
C02Y C036 C01Q 121.8(4) . . ?
C02J C037 C01H 122.7(5) . . ?
C02J C037 C03Z 118.6(5) . . ?
C03Z C037 C01H 118.6(5) . . ?
C01D C038 C02W 121.3(5) . . ?
C01M C039 C03N 120.5(5) . . ?
C02N C03A C04S 121.5(5) . . ?
C00Y C03B C01Z 122.2(5) . . ?
O004 C03C C028 118.7(4) . . ?
C017 C03C O004 119.0(4) . . ?
C017 C03C C028 122.3(4) . . ?
C014 C03D C030 120.5(5) . . ?
C02I C03E C01J 120.6(5) . . ?
O01N C03F O004 111.8(5) . . ?
C01T C03G C04L 120.0(6) . . ?
C02N C03H C03K 120.8(6) . . ?
C01O C03I C00G 125.8(4) . . ?
C01O C03I C02A 118.4(5) . . ?
C02A C03I C00G 115.8(4) . . ?
C040 C03J C02Q 121.2(6) . . ?
C03H C03K C046 120.1(5) . . ?
C027 C03L C01H 121.4(5) . . ?
C01M C03M C01Y 118.5(5) . . ?
C04Y C03M C01M 116.7(5) . . ?
C04Y C03M C01Y 124.5(5) . . ?
C039 C03N C044 119.6(5) . . ?
C039 C03N C04A 117.8(5) . . ?
C04A C03N C044 122.0(5) . . ?
C02H C03O C02U 121.1(5) . . ?
C03V C03P C00E 121.8(5) . . ?
C02C C03Q C04M 120.8(6) . . ?
C00U C03R C02Z 122.7(5) . . ?
C00U C03R C04E 114.7(5) . . ?
C04E C03R C02Z 120.6(5) . . ?
C02X C03S C04L 119.6(5) . . ?
C01T C03T C02W 121.1(5) . . ?
C01T C03T C02X 117.5(5) . . ?
C02X C03T C02W 119.8(5) . . ?
C02T C03U C033 121.3(5) . . ?
C03P C03V C034 120.8(5) . . ?
C048 C03W C02L 119.8(6) . . ?
C02R C03X C02M 121.0(6) . . ?
C04G C03Y C047 120.2(5) . . ?
C04H C03Y C047 118.5(6) . . ?
C04H C03Y C04G 121.3(6) . . ?
C04T C03Z C037 120.3(6) . . ?
C03J C040 C01Z 121.1(5) . . ?
C04J C042 C047 121.5(6) . . ?
C02K C043 C04F 120.8(5) . . ?
C01V C044 C03N 121.7(5) . . ?
C031 C044 C01V 116.3(5) . . ?
C031 C044 C03N 121.2(5) . . ?
C016 C045 C04B 119.4(6) . . ?
C03K C046 C032 116.9(5) . . ?
C04S C046 C032 125.1(5) . . ?
C04S C046 C03K 117.8(5) . . ?
C042 C047 C03Y 119.5(6) . . ?
C042 C047 C050 122.2(7) . . ?
C050 C047 C03Y 118.2(6) . . ?
C032 C048 C03W 121.9(6) . . ?
C02K C049 C04K 117.5(6) . . ?
C02K C049 C04P 117.9(5) . . ?
C04P C049 C04K 124.5(6) . . ?
C04Y C04A C03N 121.3(6) . . ?
C014 C04B C02Q 122.7(5) . . ?
C014 C04B C045 118.9(5) . . ?
C045 C04B C02Q 118.0(5) . . ?
C02S C04C C02J 121.3(6) . . ?
C04I C04D C01Y 121.9(5) . . ?
C031 C04E C03R 123.1(5) . . ?
C043 C04F C02L 119.7(5) . . ?
C054 C04F C02L 122.6(5) . . ?
C054 C04F C043 117.3(6) . . ?
C04X C04G C03Y 121.0(7) . . ?
C04Z C04H C03Y 121.8(6) . . ?
C04D C04I C02H 119.9(5) . . ?
C042 C04J C04Z 119.2(6) . . ?
C00T C04K C049 119.7(5) . . ?
C00T C04K C11 117.5(6) . . ?
C11 C04K C049 122.5(6) . . ?
C03G C04L C03S 118.1(5) . . ?
C03G C04L C04M 118.9(5) . . ?
C03S C04L C04M 121.1(5) . . ?
C029 C04M C03Q 116.5(5) . . ?
C029 C04M C04L 122.8(5) . . ?
C03Q C04M C04L 118.7(5) . . ?
C04V C04N C00O 120.2(7) . . ?
C02E C04O C025 121.7(6) . . ?
C054 C04P C049 120.7(6) . . ?
C02G C04Q C051 118.1(6) . . ?
C04V C04Q C02G 117.3(6) . . ?
C04V C04Q C051 124.5(6) . . ?
C046 C04S C03A 121.8(5) . . ?
C03Z C04T C02S 122.2(6) . . ?
C04N C04V C04Q 122.3(6) . . ?
C04G C04X C02S 120.9(7) . . ?
C3 C04X C5 32.0(6) . . ?
C04A C04Y C03M 121.2(5) . . ?
C04H C04Z C04J 119.4(6) . . ?
C047 C050 C051 123.0(7) . . ?
C5 C050 C3 30.6(6) . . ?
C04Q C051 C050 119.1(7) . . ?
C11 C051 C04Q 119.6(6) . . ?
C11 C051 C050 120.8(7) . . ?
C04P C054 C04F 121.3(6) . . ?
C04K C11 O1 109.9(7) . . ?
C04K C11 O7 120.2(6) . . ?
C051 C11 C04K 122.9(7) . . ?
C051 C11 O1 126.8(6) . . ?
C051 C11 O7 105.9(7) . . ?
O7 C11 O1 45.3(5) . . ?
C1 O1 C11 126.2(13) . . ?
C1 O1 O1AA 17.5(17) . . ?
O7 O1 C11 62.8(7) . . ?
O7 O1 C1 128.5(13) . . ?
O7 O1 C2 71.8(10) . . ?
O7 O1 O1AA 136.4(14) . . ?
C2 O1 C11 110.7(9) . . ?
C2 O1 C1 57.4(13) . . ?
C2 O1 O1AA 65.3(13) . . ?
O1AA O1 C11 141.5(10) . . ?
O5 C1 O1 109.2(16) . . ?
C2 C1 O1 55.1(9) . . ?
C2 C1 O5 161(2) . . ?
C9 C1 O1 113.7(19) . . ?
C9 C1 O5 46.3(12) . . ?
C9 C1 C2 145(3) . . ?
C1 O5 C12 124.4(18) . . ?
C9 O5 C1 59.7(18) . . ?
C9 O5 C12 69.0(16) . . ?
C9 O5 O1AA 77.4(12) . . ?
O1AA O5 C1 17.8(17) . . ?
O1AA O5 C12 139.3(15) . . ?
O15 C8AA O0AA 105.6(11) . . ?
C3AA C8AA O0AA 165(2) . . ?
C3AA C8AA O15 86.5(19) . . ?
O10 C8AA O0AA 120.2(15) . . ?
O10 C8AA O15 54.7(13) . . ?
O10 C8AA C3AA 73.5(14) . . ?
O10 C8AA C14 74.4(16) . . ?
C14 C8AA O0AA 45.9(12) . . ?
C14 C8AA O15 77.7(18) . . ?
C14 C8AA C3AA 148(2) . . ?
C8AA O0AA C5 135.7(9) . . ?
O2AA O0AA C8AA 149.1(12) . . ?
O2AA O0AA C14 91.7(18) . . ?
O2AA O0AA C3 79.2(10) . . ?
O2AA O0AA C5 52.1(7) . . ?
C14 O0AA C8AA 58.3(18) . . ?
C14 O0AA C3 130(2) . . ?
C14 O0AA C5 122(2) . . ?
C3 O0AA C8AA 113.0(10) . . ?
C3 O0AA C5 27.1(6) . . ?
C9 C12 O5 41.6(9) . . ?
O0AA O2AA C14 44.4(17) . . ?
O0AA O2AA C3 59.7(9) . . ?
O0AA O2AA C5 91.6(10) . . ?
C14 O2AA C3 91.8(17) . . ?
C5 O2AA C14 118.6(18) . . ?
C5 O2AA C3 31.8(6) . . ?
O1 O7 C11 71.9(8) . . ?
O1 O7 C2 56.9(9) . . ?
C2 O7 C11 107.3(10) . . ?
O1 C2 C1 67.5(12) . . ?
O1 C2 O7 51.3(7) . . ?
O1 C2 O1AA 63.3(13) . . ?
C1 C2 O7 118.2(15) . . ?
C1 C2 O1AA 16.7(17) . . ?
O7 C2 O1AA 114.1(15) . . ?
O15 C2AA O10 46.1(10) . . ?
C8AA O15 C2AA 129.2(14) . . ?
C8AA O15 C3AA 43.9(13) . . ?
C8AA O15 C14 47.3(15) . . ?
C2AA O15 C3AA 117.6(17) . . ?
C2AA O15 C14 98.7(17) . . ?
O10 O15 C8AA 55.3(12) . . ?
O10 O15 C2AA 75.9(15) . . ?
O10 O15 C3AA 54.3(13) . . ?
O10 O15 C14 60.2(12) . . ?
C14 O15 C3AA 87.7(19) . . ?
C1 C9 C12 137(2) . . ?
C1 C9 O1AA 17(2) . . ?
O5 C9 C1 74(2) . . ?
O5 C9 C12 69.4(15) . . ?
O5 C9 O1AA 57.3(16) . . ?
O1AA C9 C12 122(2) . . ?
O1 O1AA C2 51.3(10) . . ?
O5 O1AA O1 117(2) . . ?
O5 O1AA C2 157(2) . . ?
O5 O1AA C9 45.3(11) . . ?
C9 O1AA O1 101.9(16) . . ?
C9 O1AA C2 114(2) . . ?
C8AA C3AA O15 49.6(13) . . ?
C8AA C3AA O10 51.8(14) . . ?
O10 C3AA O15 41.3(13) . . ?
C8AA O10 C2AA 126(2) . . ?
C8AA O10 C3AA 54.8(18) . . ?
C8AA O10 C14 53.7(19) . . ?
O15 O10 C8AA 70.0(14) . . ?
O15 O10 C2AA 58.1(13) . . ?
O15 O10 C3AA 84(2) . . ?
O15 O10 C14 75(2) . . ?
C3AA O10 C2AA 127(2) . . ?
C3AA O10 C14 108(3) . . ?
C14 O10 C2AA 97(2) . . ?
C8AA C14 O2AA 119(3) . . ?
C8AA C14 O15 55.0(13) . . ?
C8AA C14 O10 51.9(13) . . ?
O0AA C14 C8AA 76(3) . . ?
O0AA C14 O2AA 43.9(7) . . ?
O0AA C14 O15 109(3) . . ?
O0AA C14 O10 128(3) . . ?
O2AA C14 O15 140(3) . . ?
O10 C14 O2AA 168(3) . . ?
O10 C14 O15 44.7(12) . . ?
C04X C3 C050 109.0(10) . . ?
C04X C3 O2AA 112.6(10) . . ?
O0AA C3 C04X 120.1(10) . . ?
O0AA C3 C050 122.7(10) . . ?
O0AA C3 O2AA 41.1(5) . . ?
O2AA C3 C050 94.8(10) . . ?
C5 C3 C04X 82.7(14) . . ?
C5 C3 C050 53.8(13) . . ?
C5 C3 O0AA 103.7(16) . . ?
C5 C3 O2AA 62.7(13) . . ?
C04X C5 O0AA 93.6(9) . . ?
C050 C5 C04X 119.6(9) . . ?
C050 C5 O0AA 116.6(10) . . ?
C050 C5 O2AA 120.0(9) . . ?
O2AA C5 C04X 115.0(9) . . ?
O2AA C5 O0AA 36.3(5) . . ?
C3 C5 C04X 65.3(13) . . ?
C3 C5 C050 95.6(16) . . ?
C3 C5 O0AA 49.2(13) . . ?
C3 C5 O2AA 85.5(15) . . ?

# start Validation Reply Form
_vrf_PLAT029_cpp-1s_sq_sq        
;
PROBLEM:diffrn_measured_fraction_theta_full value Low . 0.910 Why? 
RESPONSE: The CPP-1s crystal is labile due to that the solvent molecules 
within the large cavity is easy to escape from the crystal  confronted with
 the crystal measurements. As the result, the corresponding crystal diffraction 
is very weak at high angles, even subjected to synchrotron radiation measurements.
 Dispite the poor quality of the data, the connectivity and gross conformation 
are not in doubt.
;
_vrf_PLAT911_cpp-1s_sq_sq        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.575 1020 Report
RESPONSE: This reason is the same as mentioned above.
;

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
