# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_-100degC
_database_code_depnum_ccdc_archive 'CCDC 1959789'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_-100degC            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 32% Check
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_-100degC            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       14 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8902(10)
_cell_length_b                   20.4055(17)
_cell_length_c                   19.5881(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.618(7)
_cell_angle_gamma                90
_cell_volume                     4637.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             10623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10623
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0813P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.2146
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C0AA \\sim C1AA \\sim C4 \\sim C8 \\sim C9 \\sim C13: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C0AB \\sim C1AB \\sim C4 \\sim C8 \\sim C9A \\sim C13A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C0BA \\sim C1BA \\sim C2BA \\sim C3 \\sim C7 \\sim C10: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C0BB \\sim C1BB \\sim C2BB \\sim C3 \\sim C7 \\sim C10A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C2 \\sim C8AA \\sim C8BA \\sim C9BA \\sim C7AA \\sim C6AA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C5AA \\sim C5 \\sim C5BA \\sim C17 \\sim C20 \\sim C2: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C7BA \\sim C6 \\sim C4BA \\sim C9AA \\sim C3BA \\sim C18: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C6BA \\sim C1 \\sim C16 \\sim C19 \\sim C18 \\sim C4AA: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C7AA) = Uanis(C17)
Uanis(C13) = Uanis(C13A)
3. Rigid body (RIGU) restrains
 C0AA, C1AA, C4, C8, C9, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0AB, C1AB, C4, C8, C9A, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0BA, C1BA, C2BA, C3, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0BB, C1BB, C2BB, C3, C7, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8AA, C6AA, C7AA, C2, C8BA, C9BA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5AA, C5, C5BA, C17, C20, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7BA, C9AA, C6, C4BA, C3BA, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C19, C18, C4AA, C6BA, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00P, C00U
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(C1AA)=Sof(H1AA)=Sof(C9)=Sof(H9)=Sof(C13)=Sof(H13)=
 Sof(C4AA)=Sof(H4AA)=Sof(C16)=Sof(H16)=Sof(C19)=Sof(H19)=Sof(C1)=Sof(C6BA)=
 Sof(H6BA)=Sof(H1)=1-FVAR(1)
 Sof(C0AB)=Sof(H0AB)=Sof(C1AB)=Sof(H1AB)=Sof(C9A)=Sof(H9A)=Sof(C13A)=Sof(H13A)=
 Sof(C6)=Sof(H6)=Sof(C3BA)=Sof(H3BA)=Sof(C9AA)=Sof(H9AA)=Sof(C4BA)=Sof(H4BA)=
 Sof(C7BA)=Sof(H7BA)=FVAR(1)
 Sof(C0BA)=Sof(H0BA)=Sof(C1BA)=Sof(H1BA)=Sof(C2BA)=Sof(H2BA)=Sof(C10)=Sof(H10)=
 Sof(C5)=Sof(H5)=Sof(C5AA)=Sof(H5AA)=Sof(C17)=Sof(H17)=Sof(C20)=Sof(H20)=
 Sof(C5BA)=Sof(H5BA)=1-FVAR(2)
 Sof(C0BB)=Sof(H0BB)=Sof(C1BB)=Sof(H1BB)=Sof(C2BB)=Sof(H2BB)=Sof(C10A)=
 Sof(H10A)=Sof(C6AA)=Sof(H6AA)=Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=Sof(H8AA)=
 Sof(C8BA)=Sof(H8BA)=Sof(C9BA)=Sof(H9BA)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C0BA(H0BA), C0BB(H0BB), C00D(H00D), C00J(H00J), C00M(H00M), C1BA(H1BA),
 C1BB(H1BB), C2BA(H2BA), C2BB(H2BB), C10(H10), C10A(H10A), C0AA(H0AA),
 C0AB(H0AB), C00O(H00O), C00R(H00R), C1AA(H1AA), C1AB(H1AB), C008(H008), C9(H9),
  C9A(H9A), C13(H13), C13A(H13A), C5(H5), C6(H6), C5AA(H5AA), C4AA(H4AA),
 C16(H16), C17(H17), C19(H19), C20(H20), C6AA(H6AA), C3BA(H3BA), C7AA(H7AA),
 C9AA(H9AA), C8AA(H8AA), C4BA(H4BA), C5BA(H5BA), C6BA(H6BA), C8BA(H8BA),
 C9BA(H9BA), C7BA(H7BA)
5.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C00Z(H00E,H00F,H00G), C012(H01A,H01B,H01C), C014(H01D,
 H01E,H01F), C015(H01G,H01H,H01I), C016(H01J,H01K,H01L), C00X(H00H,H00I,H00K),
 C010(H01M,H01N,H01O), C011(H01P,H01Q,H01R), C013(H01S,H01T,H01U), C017(H01V,
 H01W,H01X), C019(H01Y,H,HA)
5.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.1773(3) 0.77744(18) 0.4179(2) 0.0401(9) Uani 1 1 d . . . . .
H001 H 0.220918 0.749248 0.408698 0.060 Uiso 1 1 calc GR . . . .
O2 O 0.6842(3) 0.46528(18) 0.3950(2) 0.0495(11) Uani 1 1 d . . . . .
N006 N 0.3164(3) 0.6780(2) 0.4395(2) 0.0330(10) Uani 1 1 d . . . . .
C00A C 0.1969(4) 0.7088(3) 0.5195(3) 0.0316(11) Uani 1 1 d . . . . .
C0BA C 0.4821(10) 0.5284(5) 0.4162(5) 0.039(2) Uani 0.490(4) 1 d . U P A 1
H0BA H 0.486390 0.484077 0.427533 0.047 Uiso 0.490(4) 1 calc R . P A 1
C0BB C 0.5576(6) 0.5600(5) 0.4469(5) 0.029(2) Uani 0.510(4) 1 d . U P A 2
H0BB H 0.612305 0.537392 0.479621 0.035 Uiso 0.510(4) 1 calc R . P A 2
C00D C 0.1663(4) 0.6949(3) 0.5818(3) 0.0352(12) Uani 1 1 d . . . . .
H00D H 0.199265 0.658737 0.607434 0.042 Uiso 1 1 calc R . . . .
C00F C 0.1487(4) 0.7628(2) 0.4793(3) 0.0318(12) Uani 1 1 d . . . . .
C00H C 0.0868(4) 0.7333(3) 0.6083(3) 0.0357(13) Uani 1 1 d . . . . .
C00J C 0.0405(4) 0.7857(3) 0.5659(3) 0.0388(13) Uani 1 1 d . . . . .
H00J H -0.013279 0.811713 0.581290 0.047 Uiso 1 1 calc R . . . .
C00K C 0.0677(4) 0.8027(2) 0.5026(3) 0.0358(12) Uani 1 1 d . . . . .
C00M C 0.2806(4) 0.6670(3) 0.4959(3) 0.0336(12) Uani 1 1 d . . . . .
H00M H 0.309419 0.630794 0.522975 0.040 Uiso 1 1 calc R . . . .
C00S C 0.0615(4) 0.7178(3) 0.6785(3) 0.0423(14) Uani 1 1 d . . . . .
C00V C 0.0100(4) 0.8632(3) 0.4595(3) 0.0455(15) Uani 1 1 d . . . . .
C00Y C -0.0771(5) 0.8968(3) 0.4938(4) 0.065(2) Uani 1 1 d . . . . .
H00A H -0.136763 0.866282 0.497991 0.097 Uiso 1 1 calc GR . . . .
H00B H -0.110391 0.933351 0.465715 0.097 Uiso 1 1 calc GR . . . .
H00C H -0.039422 0.911955 0.539477 0.097 Uiso 1 1 calc GR . . . .
C00Z C 0.0084(5) 0.6499(3) 0.6770(3) 0.0629(19) Uani 1 1 d . . . . .
H00E H -0.062117 0.648626 0.642019 0.094 Uiso 1 1 calc GR . . . .
H00F H -0.007485 0.640311 0.721947 0.094 Uiso 1 1 calc GR . . . .
H00G H 0.061093 0.617995 0.666121 0.094 Uiso 1 1 calc GR . . . .
C1BA C 0.4039(9) 0.5668(5) 0.4372(5) 0.035(2) Uani 0.490(4) 1 d . U P A 1
H1BA H 0.352835 0.549089 0.462089 0.042 Uiso 0.490(4) 1 calc R . P A 1
C1BB C 0.4734(8) 0.5985(5) 0.4696(6) 0.036(2) Uani 0.510(4) 1 d . U P A 2
H1BB H 0.467423 0.598243 0.516183 0.043 Uiso 0.510(4) 1 calc R . P A 2
C2 C 0.6847(4) 0.5195(3) 0.2894(3) 0.0366(12) Uani 1 1 d . U . . .
C2AA C 0.6453(4) 0.5093(2) 0.3562(3) 0.0300(11) Uani 1 1 d . . . . .
C2BA C 0.5463(11) 0.6171(6) 0.3559(7) 0.038(2) Uani 0.490(4) 1 d . U P A 1
H2BA H 0.591366 0.632928 0.326204 0.046 Uiso 0.490(4) 1 calc R . P A 1
C2BB C 0.4861(10) 0.5980(7) 0.3302(7) 0.048(3) Uani 0.510(4) 1 d . U P A 2
H2BB H 0.491404 0.600899 0.283606 0.058 Uiso 0.510(4) 1 calc R . P A 2
C3 C 0.5595(4) 0.5557(2) 0.3759(3) 0.0354(12) Uani 1 1 d . U . . .
C7 C 0.4004(4) 0.6363(3) 0.4205(3) 0.0335(12) Uani 1 1 d . U . . .
C10 C 0.4695(10) 0.6596(5) 0.3763(6) 0.034(2) Uani 0.490(4) 1 d . U P A 1
H10 H 0.463648 0.702804 0.360912 0.041 Uiso 0.490(4) 1 calc R . P A 1
C10A C 0.4039(10) 0.6361(6) 0.3548(6) 0.041(3) Uani 0.510(4) 1 d . U P A 2
H10A H 0.351673 0.661494 0.323468 0.049 Uiso 0.510(4) 1 calc R . P A 2
C012 C 0.1043(5) 0.9138(3) 0.4535(4) 0.0587(19) Uani 1 1 d . . . . .
H01A H 0.142878 0.927835 0.499387 0.088 Uiso 1 1 calc GR . . . .
H01B H 0.069378 0.950896 0.426931 0.088 Uiso 1 1 calc GR . . . .
H01C H 0.159051 0.894014 0.430313 0.088 Uiso 1 1 calc GR . . . .
C014 C -0.0261(5) 0.7669(3) 0.6974(4) 0.0594(19) Uani 1 1 d . . . . .
H01D H 0.003811 0.810624 0.697298 0.089 Uiso 1 1 calc GR . . . .
H01E H -0.038587 0.756836 0.743006 0.089 Uiso 1 1 calc GR . . . .
H01F H -0.097675 0.763792 0.663564 0.089 Uiso 1 1 calc GR . . . .
C015 C -0.0534(5) 0.8416(3) 0.3860(3) 0.0555(18) Uani 1 1 d . . . . .
H01G H 0.000771 0.822694 0.361857 0.083 Uiso 1 1 calc GR . . . .
H01H H -0.089389 0.879002 0.360491 0.083 Uiso 1 1 calc GR . . . .
H01I H -0.111075 0.809777 0.389860 0.083 Uiso 1 1 calc GR . . . .
C016 C 0.1726(5) 0.7220(4) 0.7352(3) 0.086(3) Uani 1 1 d . . . . .
H01J H 0.228629 0.692119 0.724277 0.128 Uiso 1 1 calc GR . . . .
H01K H 0.156583 0.710599 0.779633 0.128 Uiso 1 1 calc GR . . . .
H01L H 0.202384 0.765831 0.737140 0.128 Uiso 1 1 calc GR . . . .
O1 O 1.1827(3) 0.4648(2) 0.3936(2) 0.0525(11) Uani 1 1 d . . . . .
O002 O 0.6777(3) 0.77760(19) 0.4175(2) 0.0435(10) Uani 1 1 d . . . . .
H002 H 0.724573 0.750222 0.410727 0.065 Uiso 1 1 calc GR . . . .
N005 N 0.8158(3) 0.6781(2) 0.4406(2) 0.0318(10) Uani 1 1 d . . . . .
C0AA C 0.9844(7) 0.5271(5) 0.4151(6) 0.033(2) Uani 0.509(4) 1 d . U P B 2
H0AA H 0.988109 0.482585 0.425378 0.039 Uiso 0.509(4) 1 calc R . P B 2
C0AB C 1.0544(10) 0.5591(4) 0.4458(6) 0.039(2) Uani 0.491(4) 1 d . U P B 1
H0AB H 1.104945 0.533312 0.477745 0.046 Uiso 0.491(4) 1 calc R . P B 1
C00B C 0.6963(4) 0.7099(3) 0.5181(3) 0.0330(12) Uani 1 1 d . . . . .
C00G C 0.6469(4) 0.7644(2) 0.4783(3) 0.0321(12) Uani 1 1 d . . . . .
C00N C 0.5906(4) 0.7335(3) 0.6063(3) 0.0329(12) Uani 1 1 d . . . . .
C00O C 0.5415(4) 0.7872(2) 0.5656(3) 0.0355(12) Uani 1 1 d . . . . .
H00O H 0.489656 0.813260 0.582686 0.043 Uiso 1 1 calc R . . . .
C00P C 0.5653(4) 0.8039(3) 0.5014(3) 0.0341(12) Uani 1 1 d . U . . .
C00Q C 0.5596(5) 0.7188(3) 0.6778(3) 0.0398(13) Uani 1 1 d . . . . .
C00R C 0.6662(4) 0.6953(3) 0.5818(3) 0.0370(13) Uani 1 1 d . . . . .
H00R H 0.698407 0.658952 0.607483 0.044 Uiso 1 1 calc R . . . .
C00U C 0.5121(5) 0.8626(3) 0.4585(3) 0.0454(15) Uani 1 1 d . U . . .
C00X C 0.5086(5) 0.6507(3) 0.6776(3) 0.0514(16) Uani 1 1 d . . . . .
H00H H 0.435342 0.649288 0.645129 0.077 Uiso 1 1 calc GR . . . .
H00I H 0.498326 0.640281 0.723660 0.077 Uiso 1 1 calc GR . . . .
H00K H 0.559711 0.619352 0.663921 0.077 Uiso 1 1 calc GR . . . .
C1AA C 0.9031(7) 0.5683(5) 0.4372(5) 0.032(2) Uani 0.509(4) 1 d . U P B 2
H1AA H 0.853523 0.550566 0.463059 0.039 Uiso 0.509(4) 1 calc R . P B 2
C1AB C 0.9791(9) 0.5971(5) 0.4695(5) 0.035(2) Uani 0.491(4) 1 d . U P B 1
H1AB H 0.980777 0.599016 0.517167 0.043 Uiso 0.491(4) 1 calc R . P B 1
C3AA C 1.1459(5) 0.5118(3) 0.3561(3) 0.0413(14) Uani 1 1 d . . . . .
C4 C 1.0601(4) 0.5564(3) 0.3766(3) 0.0322(11) Uani 1 1 d . U . . .
C008 C 0.7784(4) 0.6673(3) 0.4958(3) 0.0357(12) Uani 1 1 d . . . . .
H008 H 0.805125 0.630694 0.522796 0.043 Uiso 1 1 calc R . . . .
C8 C 0.8960(4) 0.6350(3) 0.4211(3) 0.0286(11) Uani 1 1 d . U . . .
C9 C 0.9673(8) 0.6577(5) 0.3779(5) 0.028(2) Uani 0.509(4) 1 d . U P B 2
H9 H 0.959539 0.701011 0.362825 0.034 Uiso 0.509(4) 1 calc R . P B 2
C9A C 0.9109(9) 0.6390(5) 0.3516(5) 0.028(2) Uani 0.491(4) 1 d . U P B 1
H9A H 0.866763 0.668101 0.320269 0.033 Uiso 0.491(4) 1 calc R . P B 1
C010 C 0.4489(5) 0.8420(3) 0.3859(3) 0.0561(18) Uani 1 1 d . . . . .
H01M H 0.500786 0.818703 0.363325 0.084 Uiso 1 1 calc GR . . . .
H01N H 0.420396 0.880154 0.358959 0.084 Uiso 1 1 calc GR . . . .
H01O H 0.385457 0.814038 0.389439 0.084 Uiso 1 1 calc GR . . . .
C011 C 0.6047(5) 0.9127(3) 0.4537(4) 0.068(2) Uani 1 1 d . . . . .
H01P H 0.643840 0.925529 0.499978 0.102 Uiso 1 1 calc GR . . . .
H01Q H 0.569697 0.950484 0.428499 0.102 Uiso 1 1 calc GR . . . .
H01R H 0.658967 0.893730 0.429682 0.102 Uiso 1 1 calc GR . . . .
C13 C 1.0483(8) 0.6192(5) 0.3569(5) 0.0285(14) Uani 0.509(4) 1 d . U P B 2
H13 H 1.094676 0.636733 0.328915 0.034 Uiso 0.509(4) 1 calc R . P B 2
C013 C 0.4739(6) 0.7667(3) 0.6963(4) 0.067(2) Uani 1 1 d . . . . .
H01S H 0.504363 0.810352 0.697266 0.100 Uiso 1 1 calc GR . . . .
H01T H 0.460149 0.755962 0.741493 0.100 Uiso 1 1 calc GR . . . .
H01U H 0.402862 0.764201 0.661925 0.100 Uiso 1 1 calc GR . . . .
C13A C 0.9896(8) 0.6002(5) 0.3307(5) 0.0285(14) Uani 0.491(4) 1 d . U P B 1
H13A H 0.997264 0.602671 0.284539 0.034 Uiso 0.491(4) 1 calc R . P B 1
C017 C 0.4238(5) 0.8963(3) 0.4939(4) 0.063(2) Uani 1 1 d . . . . .
H01V H 0.364858 0.865492 0.498456 0.094 Uiso 1 1 calc GR . . . .
H01W H 0.389693 0.932737 0.465951 0.094 Uiso 1 1 calc GR . . . .
H01X H 0.461980 0.911575 0.539456 0.094 Uiso 1 1 calc GR . . . .
C019 C 0.6706(5) 0.7193(3) 0.7355(3) 0.0594(18) Uani 1 1 d . . . . .
H01Y H 0.652682 0.707503 0.779322 0.089 Uiso 1 1 calc GR . . . .
H H 0.703891 0.762369 0.739015 0.089 Uiso 1 1 calc GR . . . .
HA H 0.724456 0.688367 0.724031 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.8174(15) 0.4890(9) 0.2211(9) 0.065(4) Uani 0.490(4) 1 d . U P A -2
H5 H 0.886606 0.469652 0.217290 0.078 Uiso 0.490(4) 1 calc R . P A -2
C6 C 1.2630(12) 0.4802(8) 0.1943(8) 0.049(3) Uani 0.491(4) 1 d . U P B -1
H6 H 1.281872 0.444097 0.170082 0.059 Uiso 0.491(4) 1 calc R . P B -1
C5AA C 0.7886(9) 0.4864(6) 0.2828(7) 0.049(3) Uani 0.490(4) 1 d . U P A -2
H5AA H 0.833788 0.463988 0.320275 0.058 Uiso 0.490(4) 1 calc R . P A -2
C4AA C 1.2767(10) 0.4870(5) 0.2817(6) 0.041(2) Uani 0.509(4) 1 d . U P B 1
H4AA H 1.317172 0.462486 0.319145 0.050 Uiso 0.509(4) 1 calc R . P B 1
C16 C 1.1470(13) 0.5472(7) 0.1702(6) 0.079(4) Uani 0.509(4) 1 d . U P B 1
H16 H 1.102970 0.570030 0.132574 0.095 Uiso 0.509(4) 1 calc R . P B 1
C17 C 0.6437(10) 0.5439(6) 0.1667(7) 0.052(2) Uani 0.490(4) 1 d . U P A -2
H17 H 0.596173 0.561877 0.127044 0.062 Uiso 0.490(4) 1 calc R . P A -2
C18 C 1.1820(5) 0.5197(3) 0.2890(3) 0.0433(13) Uani 1 1 d . U . . .
C19 C 1.1079(10) 0.5434(6) 0.2322(7) 0.056(3) Uani 0.509(4) 1 d . U P B 1
H19 H 1.033868 0.556604 0.234257 0.067 Uiso 0.509(4) 1 calc R . P B 1
C20 C 0.6103(10) 0.5418(6) 0.2307(6) 0.046(3) Uani 0.490(4) 1 d . U P A -2
H20 H 0.536846 0.555612 0.233428 0.055 Uiso 0.490(4) 1 calc R . P A -2
C6AA C 0.7024(9) 0.5891(6) 0.2651(6) 0.044(3) Uani 0.510(4) 1 d . U P A 2
H6AA H 0.683161 0.625597 0.288594 0.053 Uiso 0.510(4) 1 calc R . P A 2
C3BA C 1.2074(9) 0.5876(5) 0.2647(5) 0.035(2) Uani 0.491(4) 1 d . U P B -1
H3BA H 1.192728 0.623862 0.290210 0.042 Uiso 0.491(4) 1 calc R . P B -1
C7AA C 0.7483(10) 0.5950(6) 0.2065(6) 0.052(2) Uani 0.510(4) 1 d . U P A 2
H7AA H 0.763828 0.636613 0.191654 0.062 Uiso 0.510(4) 1 calc R . P A 2
C9AA C 1.2516(10) 0.5971(6) 0.2059(6) 0.044(2) Uani 0.491(4) 1 d . U P B -1
H9AA H 1.261103 0.639150 0.189832 0.053 Uiso 0.491(4) 1 calc R . P B -1
C8AA C 0.7189(9) 0.4723(5) 0.2553(5) 0.035(2) Uani 0.510(4) 1 d . U P A 2
H8AA H 0.713613 0.429911 0.271716 0.042 Uiso 0.510(4) 1 calc R . P A 2
C4BA C 1.2176(10) 0.4710(6) 0.2515(8) 0.048(3) Uani 0.491(4) 1 d . U P B -1
H4BA H 1.210309 0.428087 0.265975 0.057 Uiso 0.491(4) 1 calc R . P B -1
C1 C 1.2462(15) 0.5192(8) 0.1627(8) 0.055(3) Uani 0.509(4) 1 d . U P B 1
C5BA C 0.7553(19) 0.5170(9) 0.1650(12) 0.054(5) Uani 0.490(4) 1 d . U P A -2
H5BA H 0.783110 0.519551 0.124215 0.065 Uiso 0.490(4) 1 calc R . P A -2
C6BA C 1.3167(10) 0.4888(7) 0.2186(7) 0.047(3) Uani 0.509(4) 1 d . U P B 1
H6BA H 1.386891 0.470444 0.215246 0.057 Uiso 0.509(4) 1 calc R . P B 1
C8BA C 0.7632(11) 0.4800(8) 0.1956(8) 0.047(3) Uani 0.510(4) 1 d . U P A 2
H8BA H 0.786730 0.443809 0.173457 0.056 Uiso 0.510(4) 1 calc R . P A 2
C9BA C 0.772(2) 0.5425(8) 0.1701(10) 0.055(4) Uani 0.510(4) 1 d . U P A 2
H9BA H 0.793249 0.548429 0.127634 0.066 Uiso 0.510(4) 1 calc R . P A 2
C7BA C 1.2815(9) 0.5431(8) 0.1715(8) 0.041(3) Uani 0.491(4) 1 d . U P B -1
H7BA H 1.314231 0.548652 0.132835 0.049 Uiso 0.491(4) 1 calc R . P B -1
H1 H 1.266(6) 0.520(4) 0.117(4) 0.049 Uiso 0.509(4) 1 d R . 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
O001 C00F 1.353(6) . ?
O2 C2AA 1.203(6) . ?
N006 C00M 1.289(6) . ?
N006 C7 1.421(6) . ?
C00A C00D 1.377(7) . ?
C00A C00F 1.402(7) . ?
C00A C00M 1.459(6) . ?
C0BA C1BA 1.349(14) . ?
C0BA C3 1.447(11) . ?
C0BB C1BB 1.419(11) . ?
C0BB C3 1.397(9) . ?
C00D C00H 1.411(6) . ?
C00F C00K 1.411(6) . ?
C00H C00J 1.391(8) . ?
C00H C00S 1.504(7) . ?
C00J C00K 1.393(7) . ?
C00K C00V 1.566(7) . ?
C00S C00Z 1.519(8) . ?
C00S C014 1.548(7) . ?
C00S C016 1.532(8) . ?
C00V C00Y 1.516(7) . ?
C00V C012 1.548(7) . ?
C00V C015 1.536(9) . ?
C1BA C7 1.454(11) . ?
C1BB C7 1.381(11) . ?
C2 C2AA 1.496(7) . ?
C2 C5AA 1.439(11) . ?
C2 C20 1.366(13) . ?
C2 C6AA 1.526(12) . ?
C2 C8AA 1.289(11) . ?
C2AA C3 1.502(6) . ?
C2BA C3 1.313(13) . ?
C2BA C10 1.380(14) . ?
C2BB C3 1.404(14) . ?
C2BB C10A 1.414(15) . ?
C7 C10 1.401(11) . ?
C7 C10A 1.297(12) . ?
O1 C3AA 1.227(7) . ?
O002 C00G 1.346(6) . ?
N005 C008 1.275(6) . ?
N005 C8 1.410(6) . ?
C0AA C1AA 1.418(12) . ?
C0AA C4 1.426(10) . ?
C0AB C1AB 1.342(14) . ?
C0AB C4 1.374(11) . ?
C00B C00G 1.412(7) . ?
C00B C00R 1.403(7) . ?
C00B C008 1.444(7) . ?
C00G C00P 1.410(6) . ?
C00N C00O 1.404(7) . ?
C00N C00Q 1.552(7) . ?
C00N C00R 1.355(6) . ?
C00O C00P 1.390(7) . ?
C00P C00U 1.521(7) . ?
C00Q C00X 1.517(7) . ?
C00Q C013 1.512(8) . ?
C00Q C019 1.538(8) . ?
C00U C010 1.516(9) . ?
C00U C011 1.520(8) . ?
C00U C017 1.539(7) . ?
C1AA C8 1.395(11) . ?
C1AB C8 1.437(11) . ?
C3AA C4 1.486(7) . ?
C3AA C18 1.479(8) . ?
C4 C13 1.337(11) . ?
C4 C13A 1.408(11) . ?
C8 C9 1.400(11) . ?
C8 C9A 1.412(10) . ?
C9 C13 1.375(12) . ?
C9A C13A 1.355(13) . ?
C5 C5AA 1.33(2) . ?
C5 C8AA 1.51(2) . ?
C5 C5BA 1.31(3) . ?
C5 C8BA 0.747(18) . ?
C5 C9BA 1.50(2) . ?
C6 C4AA 1.691(19) . ?
C6 C16 1.93(2) . ?
C6 C4BA 1.359(19) . ?
C6 C1 1.00(2) . ?
C6 C6BA 0.730(15) . ?
C6 C7BA 1.39(2) . ?
C5AA C8AA 0.930(13) . ?
C5AA C8BA 1.67(2) . ?
C4AA C18 1.342(12) . ?
C4AA C4BA 0.878(14) . ?
C4AA C6BA 1.420(15) . ?
C16 C19 1.394(16) . ?
C16 C3BA 2.011(17) . ?
C16 C9AA 1.640(18) . ?
C16 C1 1.347(19) . ?
C16 C7BA 1.597(18) . ?
C17 C20 1.396(16) . ?
C17 C7AA 1.678(17) . ?
C17 C5BA 1.44(2) . ?
C17 C8BA 1.922(18) . ?
C17 C9BA 1.51(2) . ?
C18 C19 1.349(13) . ?
C18 C3BA 1.516(11) . ?
C18 C4BA 1.357(13) . ?
C19 C3BA 1.513(16) . ?
C19 C4BA 1.952(17) . ?
C20 C6AA 1.504(15) . ?
C20 C8AA 1.908(15) . ?
C6AA C7AA 1.380(14) . ?
C3BA C9AA 1.381(13) . ?
C7AA C5BA 1.80(2) . ?
C7AA C9BA 1.35(2) . ?
C9AA C1 1.795(18) . ?
C9AA C7BA 1.379(18) . ?
C8AA C8BA 1.391(16) . ?
C4BA C6BA 1.506(17) . ?
C1 C6BA 1.37(2) . ?
C1 C7BA 0.642(17) . ?
C5BA C8BA 0.96(2) . ?
C5BA C9BA 0.56(3) . ?
C6BA C7BA 1.44(2) . ?
C8BA C9BA 1.38(2) . ?

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
C00M N006 C7 120.2(4) . . ?
C00D C00A C00F 120.3(5) . . ?
C00D C00A C00M 119.3(4) . . ?
C00F C00A C00M 120.3(5) . . ?
C1BA C0BA C3 120.4(9) . . ?
C3 C0BB C1BB 120.9(8) . . ?
C00A C00D C00H 122.6(5) . . ?
O001 C00F C00A 121.4(4) . . ?
O001 C00F C00K 118.8(5) . . ?
C00A C00F C00K 119.7(5) . . ?
C00D C00H C00S 120.1(5) . . ?
C00J C00H C00D 114.7(5) . . ?
C00J C00H C00S 125.1(5) . . ?
C00H C00J C00K 125.7(5) . . ?
C00F C00K C00V 122.0(5) . . ?
C00J C00K C00F 116.9(5) . . ?
C00J C00K C00V 121.1(5) . . ?
N006 C00M C00A 123.1(5) . . ?
C00H C00S C00Z 109.9(5) . . ?
C00H C00S C014 111.2(5) . . ?
C00H C00S C016 109.7(4) . . ?
C00Z C00S C014 107.2(5) . . ?
C00Z C00S C016 110.7(6) . . ?
C016 C00S C014 108.0(5) . . ?
C00Y C00V C00K 112.3(5) . . ?
C00Y C00V C012 108.0(5) . . ?
C00Y C00V C015 107.6(5) . . ?
C012 C00V C00K 109.1(4) . . ?
C015 C00V C00K 110.3(5) . . ?
C015 C00V C012 109.5(5) . . ?
C0BA C1BA C7 119.0(9) . . ?
C7 C1BB C0BB 118.0(8) . . ?
C2AA C2 C6AA 119.5(6) . . ?
C5AA C2 C2AA 116.9(7) . . ?
C5AA C2 C6AA 103.2(7) . . ?
C20 C2 C2AA 120.9(6) . . ?
C20 C2 C5AA 119.4(8) . . ?
C20 C2 C6AA 62.4(7) . . ?
C8AA C2 C2AA 123.0(7) . . ?
C8AA C2 C5AA 39.4(6) . . ?
C8AA C2 C20 91.8(7) . . ?
C8AA C2 C6AA 116.9(7) . . ?
O2 C2AA C2 120.4(4) . . ?
O2 C2AA C3 119.8(5) . . ?
C2 C2AA C3 119.9(4) . . ?
C3 C2BA C10 123.8(10) . . ?
C3 C2BB C10A 120.0(10) . . ?
C0BA C3 C2AA 116.6(6) . . ?
C0BB C3 C2AA 117.1(5) . . ?
C0BB C3 C2BB 116.9(7) . . ?
C2BA C3 C0BA 118.8(8) . . ?
C2BA C3 C2AA 124.5(7) . . ?
C2BB C3 C2AA 125.8(6) . . ?
N006 C7 C1BA 120.8(6) . . ?
C1BB C7 N006 121.5(5) . . ?
C10 C7 N006 119.9(6) . . ?
C10 C7 C1BA 118.6(7) . . ?
C10A C7 N006 115.9(6) . . ?
C10A C7 C1BB 122.5(7) . . ?
C2BA C10 C7 118.8(9) . . ?
C7 C10A C2BB 121.0(10) . . ?
C008 N005 C8 120.3(4) . . ?
C1AA C0AA C4 117.7(8) . . ?
C1AB C0AB C4 123.1(8) . . ?
C00G C00B C008 122.3(5) . . ?
C00R C00B C00G 120.2(5) . . ?
C00R C00B C008 117.5(5) . . ?
O002 C00G C00B 119.1(4) . . ?
O002 C00G C00P 120.7(4) . . ?
C00P C00G C00B 120.3(5) . . ?
C00O C00N C00Q 120.8(5) . . ?
C00R C00N C00O 118.3(5) . . ?
C00R C00N C00Q 120.9(5) . . ?
C00P C00O C00N 124.3(5) . . ?
C00G C00P C00U 120.3(4) . . ?
C00O C00P C00G 116.2(5) . . ?
C00O C00P C00U 123.4(4) . . ?
C00X C00Q C00N 110.4(4) . . ?
C00X C00Q C019 106.6(5) . . ?
C013 C00Q C00N 113.3(5) . . ?
C013 C00Q C00X 107.6(4) . . ?
C013 C00Q C019 109.5(5) . . ?
C019 C00Q C00N 109.1(4) . . ?
C00N C00R C00B 120.7(5) . . ?
C00P C00U C017 110.2(5) . . ?
C010 C00U C00P 111.1(5) . . ?
C010 C00U C011 110.2(5) . . ?
C010 C00U C017 107.5(5) . . ?
C011 C00U C00P 110.1(5) . . ?
C011 C00U C017 107.6(5) . . ?
C8 C1AA C0AA 121.4(7) . . ?
C0AB C1AB C8 119.8(8) . . ?
O1 C3AA C4 119.6(5) . . ?
O1 C3AA C18 118.8(5) . . ?
C18 C3AA C4 121.5(5) . . ?
C0AA C4 C3AA 115.9(6) . . ?
C0AB C4 C3AA 118.4(6) . . ?
C0AB C4 C13A 116.9(6) . . ?
C13 C4 C0AA 121.0(7) . . ?
C13 C4 C3AA 123.0(6) . . ?
C13A C4 C3AA 124.5(6) . . ?
N005 C008 C00B 122.5(5) . . ?
N005 C8 C1AB 124.4(6) . . ?
N005 C8 C9A 117.4(6) . . ?
C1AA C8 N005 123.9(5) . . ?
C1AA C8 C9 116.4(6) . . ?
C9 C8 N005 119.5(6) . . ?
C9A C8 C1AB 117.0(7) . . ?
C13 C9 C8 123.2(9) . . ?
C13A C9A C8 119.9(9) . . ?
C4 C13 C9 119.9(9) . . ?
C9A C13A C4 122.2(9) . . ?
C5AA C5 C8AA 37.6(7) . . ?
C5AA C5 C9BA 120.5(15) . . ?
C5BA C5 C5AA 124.7(16) . . ?
C5BA C5 C8AA 96.9(15) . . ?
C5BA C5 C9BA 21.5(13) . . ?
C8BA C5 C5AA 104(2) . . ?
C8BA C5 C8AA 66(2) . . ?
C8BA C5 C5BA 45.9(19) . . ?
C8BA C5 C9BA 66(2) . . ?
C9BA C5 C8AA 104.8(14) . . ?
C4AA C6 C16 95.5(8) . . ?
C4BA C6 C4AA 31.1(6) . . ?
C4BA C6 C16 84.7(10) . . ?
C4BA C6 C7BA 120.8(13) . . ?
C1 C6 C4AA 121.5(15) . . ?
C1 C6 C16 41.3(12) . . ?
C1 C6 C4BA 123.9(17) . . ?
C1 C6 C7BA 24.9(12) . . ?
C6BA C6 C4AA 56.1(16) . . ?
C6BA C6 C16 118(2) . . ?
C6BA C6 C4BA 87(2) . . ?
C6BA C6 C1 104(3) . . ?
C6BA C6 C7BA 79.1(19) . . ?
C7BA C6 C4AA 105.3(11) . . ?
C7BA C6 C16 54.7(9) . . ?
C2 C5AA C8BA 99.3(9) . . ?
C5 C5AA C2 117.4(12) . . ?
C5 C5AA C8BA 25.7(9) . . ?
C8AA C5AA C2 61.6(9) . . ?
C8AA C5AA C5 81.9(14) . . ?
C8AA C5AA C8BA 56.3(11) . . ?
C18 C4AA C6 104.5(9) . . ?
C18 C4AA C6BA 121.8(10) . . ?
C4BA C4AA C6 53.1(12) . . ?
C4BA C4AA C18 72.0(12) . . ?
C4BA C4AA C6BA 78.0(14) . . ?
C6BA C4AA C6 25.3(6) . . ?
C6 C16 C3BA 88.4(7) . . ?
C19 C16 C6 96.0(10) . . ?
C19 C16 C3BA 48.8(7) . . ?
C19 C16 C9AA 91.7(9) . . ?
C19 C16 C7BA 120.5(12) . . ?
C9AA C16 C6 84.3(9) . . ?
C9AA C16 C3BA 43.0(5) . . ?
C1 C16 C6 29.3(8) . . ?
C1 C16 C19 122.5(13) . . ?
C1 C16 C3BA 97.4(10) . . ?
C1 C16 C9AA 73.1(10) . . ?
C1 C16 C7BA 23.3(8) . . ?
C7BA C16 C6 45.3(8) . . ?
C7BA C16 C3BA 81.5(9) . . ?
C7BA C16 C9AA 50.4(8) . . ?
C20 C17 C7AA 86.0(9) . . ?
C20 C17 C5BA 116.9(14) . . ?
C20 C17 C8BA 92.9(9) . . ?
C20 C17 C9BA 116.3(12) . . ?
C7AA C17 C8BA 81.9(8) . . ?
C5BA C17 C7AA 69.8(10) . . ?
C5BA C17 C8BA 28.8(9) . . ?
C5BA C17 C9BA 21.6(10) . . ?
C9BA C17 C7AA 49.7(8) . . ?
C9BA C17 C8BA 45.6(8) . . ?
C3AA C18 C3BA 119.6(6) . . ?
C4AA C18 C3AA 116.9(7) . . ?
C4AA C18 C19 120.2(8) . . ?
C4AA C18 C3BA 101.1(7) . . ?
C4AA C18 C4BA 37.9(6) . . ?
C19 C18 C3AA 120.6(7) . . ?
C19 C18 C3BA 63.4(7) . . ?
C19 C18 C4BA 92.3(9) . . ?
C4BA C18 C3AA 125.9(8) . . ?
C4BA C18 C3BA 113.1(8) . . ?
C16 C19 C3BA 87.4(10) . . ?
C16 C19 C4BA 82.8(9) . . ?
C18 C19 C16 117.2(10) . . ?
C18 C19 C3BA 63.7(7) . . ?
C18 C19 C4BA 44.0(6) . . ?
C3BA C19 C4BA 86.7(7) . . ?
C2 C20 C17 120.5(10) . . ?
C2 C20 C6AA 64.0(7) . . ?
C2 C20 C8AA 42.5(5) . . ?
C17 C20 C6AA 93.5(9) . . ?
C17 C20 C8AA 86.6(8) . . ?
C6AA C20 C8AA 88.7(8) . . ?
C20 C6AA C2 53.6(6) . . ?
C7AA C6AA C2 116.5(9) . . ?
C7AA C6AA C20 93.7(10) . . ?
C18 C3BA C16 81.9(7) . . ?
C19 C3BA C16 43.8(7) . . ?
C19 C3BA C18 52.9(6) . . ?
C9AA C3BA C16 54.1(7) . . ?
C9AA C3BA C18 121.8(9) . . ?
C9AA C3BA C19 97.9(10) . . ?
C17 C7AA C5BA 49.0(9) . . ?
C6AA C7AA C17 86.8(9) . . ?
C6AA C7AA C5BA 111.4(11) . . ?
C9BA C7AA C17 58.6(12) . . ?
C9BA C7AA C6AA 122.4(13) . . ?
C9BA C7AA C5BA 12.2(13) . . ?
C16 C9AA C1 45.9(7) . . ?
C3BA C9AA C16 83.0(8) . . ?
C3BA C9AA C1 106.8(9) . . ?
C7BA C9AA C16 63.1(8) . . ?
C7BA C9AA C3BA 118.9(11) . . ?
C7BA C9AA C1 17.9(7) . . ?
C2 C8AA C5 115.1(11) . . ?
C2 C8AA C20 45.7(5) . . ?
C2 C8AA C8BA 124.9(11) . . ?
C5 C8AA C20 105.6(9) . . ?
C5AA C8AA C2 79.1(10) . . ?
C5AA C8AA C5 60.5(11) . . ?
C5AA C8AA C20 112.6(12) . . ?
C5AA C8AA C8BA 89.9(13) . . ?
C8BA C8AA C5 29.5(7) . . ?
C8BA C8AA C20 93.7(9) . . ?
C6 C4BA C19 96.0(11) . . ?
C6 C4BA C6BA 28.9(7) . . ?
C4AA C4BA C6 95.8(14) . . ?
C4AA C4BA C18 70.1(11) . . ?
C4AA C4BA C19 104.5(13) . . ?
C4AA C4BA C6BA 67.2(12) . . ?
C18 C4BA C6 124.9(12) . . ?
C18 C4BA C19 43.7(6) . . ?
C18 C4BA C6BA 114.8(10) . . ?
C6BA C4BA C19 106.6(10) . . ?
C6 C1 C16 109.4(18) . . ?
C6 C1 C9AA 115.5(15) . . ?
C6 C1 C6BA 31.1(11) . . ?
C16 C1 C9AA 61.0(9) . . ?
C16 C1 C6BA 120.1(13) . . ?
C6BA C1 C9AA 94.1(11) . . ?
C7BA C1 C6 114(3) . . ?
C7BA C1 C16 101(2) . . ?
C7BA C1 C9AA 41.3(18) . . ?
C7BA C1 C6BA 83(3) . . ?
C5 C5BA C17 119.9(17) . . ?
C5 C5BA C7AA 94.5(15) . . ?
C17 C5BA C7AA 61.3(8) . . ?
C8BA C5BA C5 34.0(15) . . ?
C8BA C5BA C17 104.5(19) . . ?
C8BA C5BA C7AA 115(2) . . ?
C9BA C5BA C5 98(5) . . ?
C9BA C5BA C17 86(4) . . ?
C9BA C5BA C7AA 31(3) . . ?
C9BA C5BA C8BA 130(5) . . ?
C6 C6BA C4AA 98.6(18) . . ?
C6 C6BA C4BA 64.2(17) . . ?
C6 C6BA C1 45.0(19) . . ?
C6 C6BA C7BA 71(2) . . ?
C4AA C6BA C4BA 34.8(6) . . ?
C4AA C6BA C7BA 118.2(11) . . ?
C1 C6BA C4AA 116.3(11) . . ?
C1 C6BA C4BA 92.9(12) . . ?
C1 C6BA C7BA 26.2(7) . . ?
C7BA C6BA C4BA 108.3(10) . . ?
C5 C8BA C5AA 50.4(19) . . ?
C5 C8BA C17 120(3) . . ?
C5 C8BA C8AA 84(2) . . ?
C5 C8BA C5BA 100(3) . . ?
C5 C8BA C9BA 84(3) . . ?
C5AA C8BA C17 101.8(9) . . ?
C8AA C8BA C5AA 33.8(6) . . ?
C8AA C8BA C17 86.1(8) . . ?
C5BA C8BA C5AA 123(2) . . ?
C5BA C8BA C17 46.6(14) . . ?
C5BA C8BA C8AA 127.7(18) . . ?
C5BA C8BA C9BA 18(2) . . ?
C9BA C8BA C5AA 106.7(14) . . ?
C9BA C8BA C17 51.2(11) . . ?
C9BA C8BA C8AA 118.6(14) . . ?
C5 C9BA C17 105.0(14) . . ?
C7AA C9BA C5 108.1(15) . . ?
C7AA C9BA C17 71.7(12) . . ?
C7AA C9BA C8BA 120.1(15) . . ?
C5BA C9BA C5 60(4) . . ?
C5BA C9BA C17 73(4) . . ?
C5BA C9BA C7AA 137(4) . . ?
C5BA C9BA C8BA 32(3) . . ?
C8BA C9BA C5 29.7(8) . . ?
C8BA C9BA C17 83.2(13) . . ?
C6 C7BA C16 79.9(10) . . ?
C6 C7BA C6BA 29.8(7) . . ?
C9AA C7BA C6 120.2(12) . . ?
C9AA C7BA C16 66.4(8) . . ?
C9AA C7BA C6BA 111.7(13) . . ?
C1 C7BA C6 41(2) . . ?
C1 C7BA C16 56.0(19) . . ?
C1 C7BA C9AA 121(2) . . ?
C1 C7BA C6BA 71(2) . . ?
C6BA C7BA C16 101.6(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_-20degC
_database_code_depnum_ccdc_archive 'CCDC 1959793'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_-20degC             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 37% Check
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_-20degC             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       14 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C28 H31 N O2)'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9399(9)
_cell_length_b                   20.6089(16)
_cell_length_c                   19.6385(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.854(7)
_cell_angle_gamma                90
_cell_volume                     4711.3(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13814
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36227
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      253.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3185
_reflns_number_total             8593
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     696
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.013
_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)+(0.0712P)²+2.4333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.2230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained planarity
 C18C, C16A, C20C, C17C, C21C, C19A
 with sigma of 0.05
 C16A, C18A, C20A, C17A, C19A, C21A
 with sigma of 0.05
 C16B, C20B, C18B, C21B, C19B, C17B
 with sigma of 0.05
 C16B, C20D, C18D, C21D, C19B, C17D
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C19A \\sim C18A \\sim C20A \\sim C17A \\sim C21A \\sim C17C \\sim C18C \\sim
C20C \\sim C21C \\sim C16A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C19B \\sim C18B \\sim C20B \\sim C17B \\sim C21B \\sim C16B \\sim C17D \\sim
C18D \\sim C20D \\sim C21D: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C6AA \\sim C1BA \\sim C0BA \\sim C9AA \\sim C8AA \\sim C7AA: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C2 \\sim C9 \\sim C15 \\sim C4 \\sim C5 \\sim C14: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1 \\sim C10 \\sim C12 \\sim C3 \\sim C6 \\sim C11: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C0AA \\sim C5AA \\sim C4AA \\sim C3AA \\sim C2AA \\sim C1AA: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C19A, C20A, C18C, C21A, C17C, C20C, C18A, C21C, C17A, C16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19B, C16B, C17D, C18D, C18B, C17B, C21B, C21D, C20B, C20D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6AA, C1BA, C0BA, C9AA, C8AA, C7AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C9, C15, C4, C5, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C10, C12, C3, C6, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0AA, C1AA, C2AA, C3AA, C4AA, C5AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C17C)=Sof(H17C)=Sof(C18C)=Sof(H18C)=Sof(C20C)=Sof(H20C)=Sof(C21C)=
 Sof(H21C)=Sof(C0AA)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=Sof(C3AA)=
 Sof(H3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=
 Sof(H21A)=Sof(C1)=Sof(C3)=Sof(H3)=Sof(C6)=Sof(H6)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(H18B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=
 Sof(H21B)=Sof(C2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C9)=Sof(H9)=Sof(C14)=
 Sof(H14)=Sof(C15)=Sof(H15)=1-FVAR(2)
 Sof(C17D)=Sof(H17D)=Sof(C18D)=Sof(H18D)=Sof(C20D)=Sof(H20D)=Sof(C21D)=
 Sof(H21D)=Sof(C6AA)=Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=
 Sof(H9AD)=Sof(C0BA)=Sof(H0BA)=Sof(C1BA)=Sof(H1BA)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C7A(H7A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A),
 C17C(H17C), C18C(H18C), C20C(H20C), C21C(H21C), C3B(H3B), C5B(H5B), C7B(H7B),
 C17B(H17B), C18B(H18B), C20B(H20B), C21B(H21B), C17D(H17D), C18D(H18D),
 C20D(H20D), C21D(H21D), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA),
 C4AA(H4AA), C5AA(H5AA), C7AA(H7AA), C8AA(H8AA), C9AA(H9AD), C0BA(H0BA),
 C1BA(H1BA)
6.b Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C13A(H13A,
 H13B,H13C), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C9B(H9BA,H9BB,H9BC),
 C10B(H10D,H10E,H10F), C11B(H11D,H11E,H11F), C13B(H13D,H13E,H13F), C14B(H14D,
 H14E,H14F), C15B(H15D,H15E,H15F)
6.c Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1A O 0.5684(3) 0.22272(18) 0.0807(2) 0.0610(11) Uani 1 1 d . . . . .
H1A H 0.522698 0.249936 0.088460 0.092 Uiso 1 1 calc GR . . . .
N1A N 0.4301(4) 0.3218(2) 0.0580(2) 0.0482(11) Uani 1 1 d . . . . .
C1A C 0.5968(4) 0.2362(3) 0.0204(3) 0.0457(13) Uani 1 1 d . . . . .
C2A C 0.6764(4) 0.1973(3) -0.0035(3) 0.0478(14) Uani 1 1 d . U . . .
C3A C 0.7009(4) 0.2144(3) -0.0668(3) 0.0560(15) Uani 1 1 d . . . . .
H3A H 0.753208 0.188373 -0.082949 0.067 Uiso 1 1 calc R . . . .
C4A C 0.6553(4) 0.2662(3) -0.1082(3) 0.0511(14) Uani 1 1 d . . . . .
C5A C 0.5791(5) 0.3046(3) -0.0823(3) 0.0541(15) Uani 1 1 d . . . . .
H5A H 0.547296 0.340949 -0.107432 0.065 Uiso 1 1 calc R . . . .
C6A C 0.5488(4) 0.2900(3) -0.0188(3) 0.0470(14) Uani 1 1 d . . . . .
C7A C 0.4656(5) 0.3321(3) 0.0030(3) 0.0494(14) Uani 1 1 d . . . . .
H7A H 0.437474 0.367796 -0.024452 0.059 Uiso 1 1 calc R . . . .
C8A C 0.7314(5) 0.1367(3) 0.0394(3) 0.0641(17) Uani 1 1 d . U . . .
C9A C 0.6387(5) 0.0880(3) 0.0454(4) 0.092(3) Uani 1 1 d . . . . .
H9AA H 0.590057 0.106077 0.073411 0.139 Uiso 1 1 calc GR . . . .
H9AB H 0.673830 0.049003 0.066877 0.139 Uiso 1 1 calc GR . . . .
H9AC H 0.593704 0.078196 -0.000335 0.139 Uiso 1 1 calc GR . . . .
C10A C 0.7968(5) 0.1581(3) 0.1105(3) 0.085(2) Uani 1 1 d . . . . .
H10A H 0.858817 0.186022 0.105442 0.128 Uiso 1 1 calc GR . . . .
H10B H 0.827038 0.120792 0.137635 0.128 Uiso 1 1 calc GR . . . .
H10C H 0.746121 0.181239 0.133612 0.128 Uiso 1 1 calc GR . . . .
C11A C 0.8175(6) 0.1037(3) 0.0029(4) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.778372 0.089453 -0.042703 0.152 Uiso 1 1 calc GR . . . .
H11B H 0.851408 0.067060 0.029992 0.152 Uiso 1 1 calc GR . . . .
H11C H 0.876591 0.134071 -0.001303 0.152 Uiso 1 1 calc GR . . . .
C12A C 0.6832(5) 0.2816(3) -0.1789(3) 0.0631(17) Uani 1 1 d . . . . .
C13A C 0.5750(6) 0.2812(4) -0.2351(3) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.542430 0.238442 -0.239228 0.159 Uiso 1 1 calc GR . . . .
H13B H 0.592526 0.293567 -0.278756 0.159 Uiso 1 1 calc GR . . . .
H13C H 0.521036 0.311397 -0.223414 0.159 Uiso 1 1 calc GR . . . .
C14A C 0.7343(6) 0.3508(4) -0.1773(3) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.681322 0.381479 -0.165382 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.747686 0.361147 -0.222509 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.805541 0.352554 -0.143165 0.135 Uiso 1 1 calc GR . . . .
C15A C 0.7705(7) 0.2351(4) -0.1967(4) 0.100(2) Uani 1 1 d . . . . .
H15A H 0.837765 0.234553 -0.159315 0.150 Uiso 1 1 calc GR . . . .
H15B H 0.791040 0.248971 -0.238958 0.150 Uiso 1 1 calc GR . . . .
H15C H 0.738053 0.192337 -0.203071 0.150 Uiso 1 1 calc GR . . . .
C16A C 0.3496(4) 0.3630(2) 0.0787(3) 0.0466(13) Uani 1 1 d . U . . .
C19A C 0.1904(5) 0.4431(3) 0.1242(3) 0.0523(14) Uani 1 1 d . U . . .
C17A C 0.3377(8) 0.3593(4) 0.1422(5) 0.041(2) Uani 0.506(5) 1 d . U P A 1
H17A H 0.382474 0.329805 0.172359 0.049 Uiso 0.506(5) 1 calc R . P A 1
C18A C 0.2619(8) 0.3969(5) 0.1665(5) 0.046(2) Uani 0.506(5) 1 d . U P A 1
H18A H 0.256627 0.392192 0.212736 0.055 Uiso 0.506(5) 1 calc R . P A 1
C20A C 0.1964(9) 0.4412(4) 0.0514(5) 0.050(2) Uani 0.506(5) 1 d . U P A 1
H20A H 0.146277 0.467095 0.019642 0.060 Uiso 0.506(5) 1 calc R . P A 1
C21A C 0.2710(9) 0.4039(5) 0.0281(5) 0.058(3) Uani 0.506(5) 1 d . U P A 1
H21A H 0.273352 0.403760 -0.018955 0.069 Uiso 0.506(5) 1 calc R . P A 1
C17C C 0.2783(8) 0.3418(5) 0.1210(5) 0.041(2) Uani 0.494(5) 1 d . U P A 2
H17C H 0.283193 0.298829 0.135821 0.050 Uiso 0.494(5) 1 calc R . P A 2
C18C C 0.2003(9) 0.3824(5) 0.1418(5) 0.043(2) Uani 0.494(5) 1 d . U P A 2
H18C H 0.153235 0.365611 0.169394 0.052 Uiso 0.494(5) 1 calc R . P A 2
C20C C 0.2685(9) 0.4700(5) 0.0862(5) 0.056(3) Uani 0.494(5) 1 d . U P A 2
H20C H 0.265205 0.514240 0.076721 0.067 Uiso 0.494(5) 1 calc R . P A 2
C21C C 0.3458(9) 0.4338(5) 0.0640(5) 0.053(3) Uani 0.494(5) 1 d . U P A 2
H21C H 0.396373 0.452536 0.039898 0.063 Uiso 0.494(5) 1 calc R . P A 2
C22A C 0.1081(5) 0.4889(3) 0.1438(3) 0.0509(14) Uani 1 1 d . . . . .
O2A O 0.0701(4) 0.5344(2) 0.1052(2) 0.0813(14) Uani 1 1 d . . . . .
O1B O 0.0674(3) 0.22277(18) 0.0808(2) 0.0594(10) Uani 1 1 d . . . . .
H1B H 0.016310 0.247459 0.086388 0.089 Uiso 1 1 calc GR . . . .
N1B N -0.0695(4) 0.3215(2) 0.0595(2) 0.0468(11) Uani 1 1 d . . . . .
C1B C 0.0971(4) 0.2370(3) 0.0193(3) 0.0472(13) Uani 1 1 d . . . . .
C2B C 0.1765(5) 0.1968(3) -0.0037(3) 0.0522(14) Uani 1 1 d . U . . .
C3B C 0.2027(4) 0.2135(3) -0.0671(3) 0.0553(15) Uani 1 1 d . . . . .
H3B H 0.255108 0.187772 -0.083465 0.066 Uiso 1 1 calc R . . . .
C4B C 0.1543(5) 0.2671(3) -0.1082(3) 0.0550(15) Uani 1 1 d . . . . .
C5B C 0.0781(4) 0.3048(3) -0.0828(3) 0.0535(15) Uani 1 1 d . . . . .
H5B H 0.045643 0.340671 -0.108426 0.064 Uiso 1 1 calc R . . . .
C6B C 0.0481(4) 0.2911(2) -0.0203(3) 0.0449(13) Uani 1 1 d . . . . .
C7B C -0.0323(4) 0.3327(3) 0.0040(3) 0.0500(14) Uani 1 1 d . . . . .
H7B H -0.058647 0.369571 -0.021917 0.060 Uiso 1 1 calc R . . . .
C8B C 0.2318(4) 0.1386(3) 0.0378(3) 0.0597(16) Uani 1 1 d . U . . .
C9B C 0.2969(5) 0.1588(3) 0.1125(3) 0.0679(17) Uani 1 1 d . . . . .
H9BA H 0.354582 0.190432 0.109174 0.102 Uiso 1 1 calc GR . . . .
H9BB H 0.332804 0.121386 0.137140 0.102 Uiso 1 1 calc GR . . . .
H9BC H 0.243598 0.177190 0.137190 0.102 Uiso 1 1 calc GR . . . .
C10B C 0.1375(5) 0.0885(3) 0.0444(4) 0.081(2) Uani 1 1 d . . . . .
H10D H 0.078687 0.109562 0.062530 0.122 Uiso 1 1 calc GR . . . .
H10E H 0.171156 0.054261 0.075454 0.122 Uiso 1 1 calc GR . . . .
H10F H 0.104596 0.070610 -0.000790 0.122 Uiso 1 1 calc GR . . . .
C11B C 0.3186(5) 0.1040(3) 0.0039(3) 0.0771(19) Uani 1 1 d . . . . .
H11D H 0.350564 0.067654 0.032260 0.116 Uiso 1 1 calc GR . . . .
H11E H 0.378910 0.133550 -0.000070 0.116 Uiso 1 1 calc GR . . . .
H11F H 0.280807 0.088983 -0.041685 0.116 Uiso 1 1 calc GR . . . .
C12B C 0.1818(5) 0.2821(4) -0.1790(3) 0.0696(19) Uani 1 1 d . . . . .
C13B C 0.0702(6) 0.2787(5) -0.2364(3) 0.123(3) Uani 1 1 d . . . . .
H13D H 0.012322 0.305154 -0.223157 0.185 Uiso 1 1 calc GR . . . .
H13E H 0.044010 0.234597 -0.242046 0.185 Uiso 1 1 calc GR . . . .
H13F H 0.084879 0.294314 -0.279625 0.185 Uiso 1 1 calc GR . . . .
C14B C 0.2708(6) 0.2335(4) -0.1973(4) 0.097(2) Uani 1 1 d . . . . .
H14D H 0.279630 0.241636 -0.243928 0.146 Uiso 1 1 calc GR . . . .
H14E H 0.244229 0.189922 -0.194065 0.146 Uiso 1 1 calc GR . . . .
H14F H 0.343459 0.239157 -0.165052 0.146 Uiso 1 1 calc GR . . . .
C15B C 0.2339(6) 0.3494(3) -0.1780(3) 0.090(2) Uani 1 1 d . . . . .
H15D H 0.251230 0.358294 -0.222514 0.135 Uiso 1 1 calc GR . . . .
H15E H 0.303239 0.351413 -0.142201 0.135 Uiso 1 1 calc GR . . . .
H15F H 0.180285 0.381021 -0.168588 0.135 Uiso 1 1 calc GR . . . .
C16B C -0.1511(4) 0.3640(2) 0.0777(2) 0.0446(12) Uani 1 1 d . U . . .
C19B C -0.3104(4) 0.4430(3) 0.1223(3) 0.0450(12) Uani 1 1 d . U . . .
C17B C -0.1612(10) 0.3615(5) 0.1488(7) 0.061(3) Uani 0.497(5) 1 d . U P B 5
H17B H -0.114683 0.333624 0.180052 0.073 Uiso 0.497(5) 1 calc R . P B 5
C18B C -0.2398(9) 0.4005(5) 0.1711(6) 0.057(3) Uani 0.497(5) 1 d . U P B 5
H18B H -0.246788 0.399107 0.217320 0.068 Uiso 0.497(5) 1 calc R . P B 5
C20B C -0.3053(8) 0.4410(5) 0.0578(6) 0.049(2) Uani 0.497(5) 1 d . U P B 5
H20B H -0.355886 0.466699 0.026091 0.059 Uiso 0.497(5) 1 calc R . P B 5
C21B C -0.2263(8) 0.4015(4) 0.0324(5) 0.046(2) Uani 0.497(5) 1 d . U P B 5
H21B H -0.226093 0.401337 -0.014901 0.055 Uiso 0.497(5) 1 calc R . P B 5
C17D C -0.2212(9) 0.3416(6) 0.1181(5) 0.052(3) Uani 0.503(5) 1 d . U P B 6
H17D H -0.216271 0.298328 0.132078 0.063 Uiso 0.503(5) 1 calc R . P B 6
C18D C -0.2982(9) 0.3810(6) 0.1384(5) 0.052(3) Uani 0.503(5) 1 d . U P B 6
H18D H -0.345387 0.363299 0.165445 0.063 Uiso 0.503(5) 1 calc R . P B 6
C20D C -0.2317(8) 0.4719(5) 0.0809(5) 0.049(2) Uani 0.503(5) 1 d . U P B 6
H20D H -0.234731 0.515638 0.068894 0.059 Uiso 0.503(5) 1 calc R . P B 6
C21D C -0.1517(8) 0.4286(5) 0.0610(4) 0.048(2) Uani 0.503(5) 1 d . U P B 6
H21D H -0.099337 0.444248 0.036301 0.058 Uiso 0.503(5) 1 calc R . P B 6
C22B C -0.3941(5) 0.4884(3) 0.1431(3) 0.0567(16) Uani 1 1 d . . . . .
O2B O -0.4293(4) 0.5346(2) 0.1067(3) 0.0904(16) Uani 1 1 d . . . . .
C1 C 0.067(3) 0.477(2) 0.2137(17) 0.039(4) Uani 0.506(5) 1 d . U P A 1
C2 C -0.442(2) 0.4702(9) 0.2109(11) 0.046(4) Uani 0.497(5) 1 d . U P B 1
C3 C -0.031(2) 0.4587(14) 0.3245(15) 0.084(5) Uani 0.506(5) 1 d . U P A 1
H3 H -0.068784 0.453813 0.360875 0.101 Uiso 0.506(5) 1 calc R . P A 1
C4 C -0.5215(12) 0.4558(8) 0.3289(9) 0.062(3) Uani 0.497(5) 1 d . U P B 1
H4 H -0.545666 0.449522 0.370256 0.075 Uiso 0.497(5) 1 calc R . P B 1
C5 C -0.5067(15) 0.5201(9) 0.3075(9) 0.073(4) Uani 0.497(5) 1 d . U P B 1
H5 H -0.528466 0.555922 0.330224 0.087 Uiso 0.497(5) 1 calc R . P B 1
C6 C -0.0066(15) 0.5161(9) 0.3059(9) 0.075(4) Uani 0.506(5) 1 d . U P A 1
H6 H -0.020385 0.551544 0.332227 0.090 Uiso 0.506(5) 1 calc R . P A 1
C9 C -0.4560(10) 0.4114(6) 0.2340(6) 0.057(3) Uani 0.497(5) 1 d . U P B 1
H9 H -0.434691 0.375360 0.211366 0.068 Uiso 0.497(5) 1 calc R . P B 1
C10 C 0.0425(8) 0.4125(5) 0.2320(5) 0.050(3) Uani 0.506(5) 1 d . U P A 1
H10 H 0.055873 0.377367 0.205221 0.060 Uiso 0.506(5) 1 calc R . P A 1
C11 C 0.0402(10) 0.5268(6) 0.2471(6) 0.058(3) Uani 0.506(5) 1 d . U P A 1
H11 H 0.051907 0.568744 0.232542 0.069 Uiso 0.506(5) 1 calc R . P A 1
C12 C -0.0013(10) 0.4034(7) 0.2904(6) 0.067(3) Uani 0.506(5) 1 d . U P A 1
H12 H -0.010974 0.361907 0.306777 0.081 Uiso 0.506(5) 1 calc R . P A 1
C14 C -0.4590(12) 0.5258(7) 0.2522(7) 0.071(3) Uani 0.497(5) 1 d . U P B 1
H14 H -0.436070 0.566559 0.240053 0.085 Uiso 0.497(5) 1 calc R . P B 1
C15 C -0.5026(10) 0.4037(6) 0.2926(6) 0.065(3) Uani 0.497(5) 1 d . U P B 1
H15 H -0.520364 0.362453 0.306411 0.078 Uiso 0.497(5) 1 calc R . P B 1
C0AA C 0.071(4) 0.485(2) 0.204(2) 0.052(6) Uani 0.494(5) 1 d . U P A 2
C1AA C 0.1433(12) 0.4587(7) 0.2662(7) 0.085(4) Uani 0.494(5) 1 d . U P A 2
H1AA H 0.216003 0.443382 0.264908 0.102 Uiso 0.494(5) 1 calc R . P A 2
C2AA C 0.1070(14) 0.4561(9) 0.3283(7) 0.108(6) Uani 0.494(5) 1 d . U P A 2
H2AA H 0.156394 0.438624 0.367398 0.129 Uiso 0.494(5) 1 calc R . P A 2
C3AA C 0.003(3) 0.4777(14) 0.3348(16) 0.101(8) Uani 0.494(5) 1 d . U P A 2
H3AA H -0.022734 0.472158 0.375715 0.122 Uiso 0.494(5) 1 calc R . P A 2
C4AA C -0.0666(14) 0.5103(8) 0.2738(8) 0.081(4) Uani 0.494(5) 1 d . U P A 2
H4AA H -0.134990 0.530616 0.276517 0.097 Uiso 0.494(5) 1 calc R . P A 2
C5AA C -0.0307(10) 0.5103(6) 0.2142(7) 0.059(3) Uani 0.494(5) 1 d . U P A 2
H5AA H -0.078895 0.529552 0.175710 0.070 Uiso 0.494(5) 1 calc R . P A 2
C6AA C -0.422(2) 0.4871(7) 0.2095(13) 0.045(4) Uani 0.503(5) 1 d . U P B 2
C7AA C -0.5350(12) 0.5137(7) 0.2120(8) 0.074(4) Uani 0.503(5) 1 d . U P B 2
H7AA H -0.581063 0.533303 0.172990 0.089 Uiso 0.503(5) 1 calc R . P B 2
C8AA C -0.5704(13) 0.5088(8) 0.2731(9) 0.084(4) Uani 0.503(5) 1 d . U P B 2
H8AA H -0.644601 0.521078 0.274849 0.101 Uiso 0.503(5) 1 calc R . P B 2
C9AA C -0.498(2) 0.4860(8) 0.3317(11) 0.084(5) Uani 0.503(5) 1 d . U P B 2
H9AD H -0.516799 0.489743 0.374863 0.100 Uiso 0.503(5) 1 calc R . P B 2
C0BA C -0.3981(15) 0.4581(8) 0.3271(7) 0.104(5) Uani 0.503(5) 1 d . U P B 2
H0BA H -0.352756 0.438002 0.366052 0.125 Uiso 0.503(5) 1 calc R . P B 2
C1BA C -0.3625(11) 0.4591(6) 0.2646(6) 0.072(4) Uani 0.503(5) 1 d . U P B 2
H1BA H -0.293735 0.438944 0.262262 0.086 Uiso 0.503(5) 1 calc R . 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
O1A H1A 0.8200 . ?
O1A C1A 1.333(6) . ?
N1A C7A 1.262(6) . ?
N1A C16A 1.408(6) . ?
C1A C2A 1.402(7) . ?
C1A C6A 1.398(7) . ?
C2A C3A 1.384(7) . ?
C2A C8A 1.567(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(7) . ?
C4A C5A 1.386(7) . ?
C4A C12A 1.530(7) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.406(7) . ?
C6A C7A 1.453(7) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.517(8) . ?
C8A C10A 1.506(8) . ?
C8A C11A 1.536(8) . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C12A C13A 1.501(7) . ?
C12A C14A 1.547(9) . ?
C12A C15A 1.514(9) . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A C17A 1.288(11) . ?
C16A C21A 1.472(11) . ?
C16A C17C 1.386(12) . ?
C16A C21C 1.487(11) . ?
C19A C18A 1.417(11) . ?
C19A C20A 1.448(11) . ?
C19A C18C 1.296(12) . ?
C19A C20C 1.428(13) . ?
C19A C22A 1.476(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.356(14) . ?
C18A H18A 0.9300 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.332(14) . ?
C21A H21A 0.9300 . ?
C17C H17C 0.9300 . ?
C17C C18C 1.379(14) . ?
C18C H18C 0.9300 . ?
C20C H20C 0.9300 . ?
C20C C21C 1.334(15) . ?
C21C H21C 0.9300 . ?
C22A O2A 1.227(6) . ?
C22A C1 1.58(3) . ?
C22A C0AA 1.35(3) . ?
O1B H1B 0.8200 . ?
O1B C1B 1.363(6) . ?
N1B C7B 1.286(6) . ?
N1B C16B 1.413(6) . ?
C1B C2B 1.407(7) . ?
C1B C6B 1.410(7) . ?
C2B C3B 1.393(7) . ?
C2B C8B 1.517(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.413(7) . ?
C4B C5B 1.371(7) . ?
C4B C12B 1.529(8) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.382(7) . ?
C6B C7B 1.445(7) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.557(7) . ?
C8B C10B 1.554(7) . ?
C8B C11B 1.527(8) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12B C13B 1.543(7) . ?
C12B C14B 1.559(9) . ?
C12B C15B 1.519(9) . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.428(13) . ?
C16B C21B 1.358(10) . ?
C16B C17D 1.356(13) . ?
C16B C21D 1.371(11) . ?
C19B C18B 1.428(12) . ?
C19B C20B 1.282(11) . ?
C19B C18D 1.317(12) . ?
C19B C20D 1.496(11) . ?
C19B C22B 1.491(7) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.379(16) . ?
C18B H18B 0.9300 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.417(14) . ?
C21B H21B 0.9300 . ?
C17D H17D 0.9300 . ?
C17D C18D 1.353(15) . ?
C18D H18D 0.9300 . ?
C20D H20D 0.9300 . ?
C20D C21D 1.425(14) . ?
C21D H21D 0.9300 . ?
C22B O2B 1.207(6) . ?
C22B C2 1.61(2) . ?
C22B C6AA 1.42(2) . ?
C1 C10 1.42(4) . ?
C1 C11 1.30(4) . ?
C2 C9 1.315(19) . ?
C2 C14 1.44(2) . ?
C3 H3 0.9300 . ?
C3 C6 1.29(4) . ?
C3 C12 1.41(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C4 C15 1.336(19) . ?
C5 H5 0.9300 . ?
C5 C14 1.339(19) . ?
C6 H6 0.9300 . ?
C6 C11 1.409(19) . ?
C9 H9 0.9300 . ?
C9 C15 1.396(15) . ?
C10 H10 0.9300 . ?
C10 C12 1.373(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C0AA C1AA 1.43(4) . ?
C0AA C5AA 1.38(4) . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.383(19) . ?
C2AA H2AA 0.9300 . ?
C2AA C3AA 1.35(3) . ?
C3AA H3AA 0.9300 . ?
C3AA C4AA 1.46(3) . ?
C4AA H4AA 0.9300 . ?
C4AA C5AA 1.334(17) . ?
C5AA H5AA 0.9300 . ?
C6AA C7AA 1.47(3) . ?
C6AA C1BA 1.29(3) . ?
C7AA H7AA 0.9300 . ?
C7AA C8AA 1.362(18) . ?
C8AA H8AA 0.9300 . ?
C8AA C9AA 1.36(3) . ?
C9AA H9AD 0.9300 . ?
C9AA C0BA 1.34(2) . ?
C0BA H0BA 0.9300 . ?
C0BA C1BA 1.385(18) . ?
C1BA H1BA 0.9300 . ?

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
C1A O1A H1A 109.5 . . ?
C7A N1A C16A 121.7(5) . . ?
O1A C1A C2A 120.2(5) . . ?
O1A C1A C6A 120.0(5) . . ?
C6A C1A C2A 119.7(5) . . ?
C1A C2A C8A 120.7(5) . . ?
C3A C2A C1A 116.7(5) . . ?
C3A C2A C8A 122.6(5) . . ?
C2A C3A H3A 116.9 . . ?
C4A C3A C2A 126.3(5) . . ?
C4A C3A H3A 116.9 . . ?
C3A C4A C5A 115.5(6) . . ?
C3A C4A C12A 124.0(5) . . ?
C5A C4A C12A 120.5(5) . . ?
C4A C5A H5A 119.2 . . ?
C4A C5A C6A 121.6(5) . . ?
C6A C5A H5A 119.2 . . ?
C1A C6A C5A 120.2(5) . . ?
C1A C6A C7A 122.3(5) . . ?
C5A C6A C7A 117.5(5) . . ?
N1A C7A C6A 122.2(5) . . ?
N1A C7A H7A 118.9 . . ?
C6A C7A H7A 118.9 . . ?
C9A C8A C2A 110.1(4) . . ?
C9A C8A C11A 108.6(5) . . ?
C10A C8A C2A 109.5(5) . . ?
C10A C8A C9A 111.0(6) . . ?
C10A C8A C11A 107.4(5) . . ?
C11A C8A C2A 110.2(6) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C4A C12A C14A 109.7(5) . . ?
C13A C12A C4A 110.0(5) . . ?
C13A C12A C14A 106.9(6) . . ?
C13A C12A C15A 110.5(5) . . ?
C15A C12A C4A 112.2(6) . . ?
C15A C12A C14A 107.4(5) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1A C16A C21A 121.6(6) . . ?
N1A C16A C21C 122.0(6) . . ?
C17A C16A N1A 118.2(6) . . ?
C17A C16A C21A 119.8(7) . . ?
C17C C16A N1A 122.2(6) . . ?
C17C C16A C21C 115.4(7) . . ?
C18A C19A C20A 113.9(7) . . ?
C18A C19A C22A 128.8(6) . . ?
C20A C19A C22A 117.2(6) . . ?
C18C C19A C20C 118.9(8) . . ?
C18C C19A C22A 125.1(7) . . ?
C20C C19A C22A 115.9(6) . . ?
C16A C17A H17A 118.9 . . ?
C16A C17A C18A 122.2(9) . . ?
C18A C17A H17A 118.9 . . ?
C19A C18A H18A 118.7 . . ?
C17A C18A C19A 122.7(9) . . ?
C17A C18A H18A 118.7 . . ?
C19A C20A H20A 118.7 . . ?
C21A C20A C19A 122.6(10) . . ?
C21A C20A H20A 118.7 . . ?
C16A C21A H21A 120.9 . . ?
C20A C21A C16A 118.3(9) . . ?
C20A C21A H21A 120.9 . . ?
C16A C17C H17C 118.9 . . ?
C18C C17C C16A 122.1(9) . . ?
C18C C17C H17C 118.9 . . ?
C19A C18C C17C 122.2(10) . . ?
C19A C18C H18C 118.9 . . ?
C17C C18C H18C 118.9 . . ?
C19A C20C H20C 118.9 . . ?
C21C C20C C19A 122.2(10) . . ?
C21C C20C H20C 118.9 . . ?
C16A C21C H21C 120.7 . . ?
C20C C21C C16A 118.6(10) . . ?
C20C C21C H21C 120.7 . . ?
C19A C22A C1 118.7(14) . . ?
O2A C22A C19A 120.2(6) . . ?
O2A C22A C1 121.0(14) . . ?
O2A C22A C0AA 116.3(17) . . ?
C0AA C22A C19A 123.4(17) . . ?
C1B O1B H1B 109.5 . . ?
C7B N1B C16B 119.4(4) . . ?
O1B C1B C2B 119.0(5) . . ?
O1B C1B C6B 120.0(5) . . ?
C2B C1B C6B 120.9(5) . . ?
C1B C2B C8B 122.4(5) . . ?
C3B C2B C1B 116.4(5) . . ?
C3B C2B C8B 121.2(5) . . ?
C2B C3B H3B 118.0 . . ?
C2B C3B C4B 123.9(5) . . ?
C4B C3B H3B 118.0 . . ?
C3B C4B C12B 122.2(5) . . ?
C5B C4B C3B 117.0(6) . . ?
C5B C4B C12B 120.7(6) . . ?
C4B C5B H5B 118.9 . . ?
C4B C5B C6B 122.2(5) . . ?
C6B C5B H5B 118.9 . . ?
C1B C6B C7B 120.7(5) . . ?
C5B C6B C1B 119.6(5) . . ?
C5B C6B C7B 119.7(5) . . ?
N1B C7B C6B 123.6(5) . . ?
N1B C7B H7B 118.2 . . ?
C6B C7B H7B 118.2 . . ?
C2B C8B C9B 111.2(4) . . ?
C2B C8B C10B 109.5(4) . . ?
C2B C8B C11B 113.1(5) . . ?
C10B C8B C9B 108.6(5) . . ?
C11B C8B C9B 106.9(4) . . ?
C11B C8B C10B 107.4(5) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C4B C12B C13B 109.3(5) . . ?
C4B C12B C14B 112.0(6) . . ?
C13B C12B C14B 109.0(5) . . ?
C15B C12B C4B 110.1(5) . . ?
C15B C12B C13B 109.6(6) . . ?
C15B C12B C14B 106.9(5) . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N1B C16B C17B 116.0(6) . . ?
C21B C16B N1B 125.5(6) . . ?
C21B C16B C17B 118.2(8) . . ?
C17D C16B N1B 119.2(7) . . ?
C17D C16B C21D 120.0(8) . . ?
C21D C16B N1B 120.5(6) . . ?
C18B C19B C22B 122.2(6) . . ?
C20B C19B C18B 119.5(8) . . ?
C20B C19B C22B 118.2(6) . . ?
C18D C19B C20D 117.9(8) . . ?
C18D C19B C22B 126.0(7) . . ?
C22B C19B C20D 116.1(6) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B C16B 120.1(10) . . ?
C18B C17B H17B 119.9 . . ?
C19B C18B H18B 120.5 . . ?
C17B C18B C19B 119.1(10) . . ?
C17B C18B H18B 120.5 . . ?
C19B C20B H20B 118.4 . . ?
C19B C20B C21B 123.2(9) . . ?
C21B C20B H20B 118.4 . . ?
C16B C21B C20B 119.5(9) . . ?
C16B C21B H21B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C16B C17D H17D 119.4 . . ?
C18D C17D C16B 121.1(11) . . ?
C18D C17D H17D 119.4 . . ?
C19B C18D C17D 123.9(11) . . ?
C19B C18D H18D 118.0 . . ?
C17D C18D H18D 118.0 . . ?
C19B C20D H20D 121.9 . . ?
C21D C20D C19B 116.1(9) . . ?
C21D C20D H20D 121.9 . . ?
C16B C21D C20D 120.8(10) . . ?
C16B C21D H21D 119.6 . . ?
C20D C21D H21D 119.6 . . ?
C19B C22B C2 117.7(9) . . ?
O2B C22B C19B 119.9(6) . . ?
O2B C22B C2 122.2(10) . . ?
O2B C22B C6AA 115.9(9) . . ?
C6AA C22B C19B 123.3(10) . . ?
C10 C1 C22A 119(3) . . ?
C11 C1 C22A 118(3) . . ?
C11 C1 C10 122(2) . . ?
C9 C2 C22B 126.5(16) . . ?
C9 C2 C14 119.7(17) . . ?
C14 C2 C22B 113.4(13) . . ?
C6 C3 H3 119.7 . . ?
C6 C3 C12 121(2) . . ?
C12 C3 H3 119.7 . . ?
C5 C4 H4 118.4 . . ?
C15 C4 H4 118.4 . . ?
C15 C4 C5 123.3(15) . . ?
C4 C5 H5 122.3 . . ?
C14 C5 C4 115.4(15) . . ?
C14 C5 H5 122.3 . . ?
C3 C6 H6 118.9 . . ?
C3 C6 C11 122.2(18) . . ?
C11 C6 H6 118.9 . . ?
C2 C9 H9 120.3 . . ?
C2 C9 C15 119.5(14) . . ?
C15 C9 H9 120.3 . . ?
C1 C10 H10 120.7 . . ?
C12 C10 C1 118.5(16) . . ?
C12 C10 H10 120.7 . . ?
C1 C11 C6 118.4(18) . . ?
C1 C11 H11 120.8 . . ?
C6 C11 H11 120.8 . . ?
C3 C12 H12 121.0 . . ?
C10 C12 C3 118.1(17) . . ?
C10 C12 H12 121.0 . . ?
C2 C14 H14 119.3 . . ?
C5 C14 C2 121.4(15) . . ?
C5 C14 H14 119.3 . . ?
C4 C15 C9 119.5(13) . . ?
C4 C15 H15 120.2 . . ?
C9 C15 H15 120.2 . . ?
C22A C0AA C1AA 121(3) . . ?
C22A C0AA C5AA 125(3) . . ?
C5AA C0AA C1AA 113(3) . . ?
C0AA C1AA H1AA 119.2 . . ?
C2AA C1AA C0AA 121.5(18) . . ?
C2AA C1AA H1AA 119.2 . . ?
C1AA C2AA H2AA 118.5 . . ?
C3AA C2AA C1AA 123.0(17) . . ?
C3AA C2AA H2AA 118.5 . . ?
C2AA C3AA H3AA 121.9 . . ?
C2AA C3AA C4AA 116(2) . . ?
C4AA C3AA H3AA 121.9 . . ?
C3AA C4AA H4AA 120.5 . . ?
C5AA C4AA C3AA 119.0(17) . . ?
C5AA C4AA H4AA 120.5 . . ?
C0AA C5AA H5AA 116.8 . . ?
C4AA C5AA C0AA 126.3(19) . . ?
C4AA C5AA H5AA 116.8 . . ?
C22B C6AA C7AA 115.4(18) . . ?
C1BA C6AA C22B 125.5(18) . . ?
C1BA C6AA C7AA 118.7(19) . . ?
C6AA C7AA H7AA 121.0 . . ?
C8AA C7AA C6AA 118.0(16) . . ?
C8AA C7AA H7AA 121.0 . . ?
C7AA C8AA H8AA 119.8 . . ?
C7AA C8AA C9AA 120.3(16) . . ?
C9AA C8AA H8AA 119.8 . . ?
C8AA C9AA H9AD 120.0 . . ?
C0BA C9AA C8AA 120.0(18) . . ?
C0BA C9AA H9AD 120.0 . . ?
C9AA C0BA H0BA 119.9 . . ?
C9AA C0BA C1BA 120.3(15) . . ?
C1BA C0BA H0BA 119.9 . . ?
C6AA C1BA C0BA 121.9(15) . . ?
C6AA C1BA H1BA 119.1 . . ?
C0BA C1BA H1BA 119.1 . . ?

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
O1A C1A C2A C3A 179.7(5) . . . . ?
O1A C1A C2A C8A 1.1(8) . . . . ?
O1A C1A C6A C5A 179.6(5) . . . . ?
O1A C1A C6A C7A -1.3(8) . . . . ?
N1A C16A C17A C18A -179.7(6) . . . . ?
N1A C16A C21A C20A 179.4(6) . . . . ?
N1A C16A C17C C18C 179.3(5) . . . . ?
N1A C16A C21C C20C -178.9(6) . . . . ?
C1A C2A C3A C4A 0.5(8) . . . . ?
C1A C2A C8A C9A 61.7(7) . . . . ?
C1A C2A C8A C10A -60.6(7) . . . . ?
C1A C2A C8A C11A -178.5(5) . . . . ?
C1A C6A C7A N1A -1.4(8) . . . . ?
C2A C1A C6A C5A 0.7(7) . . . . ?
C2A C1A C6A C7A 179.7(5) . . . . ?
C2A C3A C4A C5A 1.0(8) . . . . ?
C2A C3A C4A C12A -178.2(5) . . . . ?
C3A C2A C8A C9A -116.8(6) . . . . ?
C3A C2A C8A C10A 120.9(6) . . . . ?
C3A C2A C8A C11A 3.0(7) . . . . ?
C3A C4A C5A C6A -1.7(7) . . . . ?
C3A C4A C12A C13A 120.9(6) . . . . ?
C3A C4A C12A C14A -121.8(6) . . . . ?
C3A C4A C12A C15A -2.5(8) . . . . ?
C4A C5A C6A C1A 0.9(8) . . . . ?
C4A C5A C6A C7A -178.2(5) . . . . ?
C5A C4A C12A C13A -58.2(7) . . . . ?
C5A C4A C12A C14A 59.1(7) . . . . ?
C5A C4A C12A C15A 178.4(5) . . . . ?
C5A C6A C7A N1A 177.7(5) . . . . ?
C6A C1A C2A C3A -1.3(7) . . . . ?
C6A C1A C2A C8A -179.9(5) . . . . ?
C7A N1A C16A C17A -163.7(6) . . . . ?
C7A N1A C16A C21A 23.4(7) . . . . ?
C7A N1A C16A C17C 155.2(6) . . . . ?
C7A N1A C16A C21C -32.7(7) . . . . ?
C8A C2A C3A C4A 179.1(5) . . . . ?
C12A C4A C5A C6A 177.5(5) . . . . ?
C16A N1A C7A C6A 179.8(4) . . . . ?
C16A C17A C18A C19A -0.1(9) . . . . ?
C16A C17C C18C C19A -1.3(9) . . . . ?
C19A C20A C21A C16A 0.3(9) . . . . ?
C19A C20C C21C C16A 0.7(9) . . . . ?
C19A C22A C1 C10 -40(3) . . . . ?
C19A C22A C1 C11 149(2) . . . . ?
C19A C22A C0AA C1AA 31(5) . . . . ?
C19A C22A C0AA C5AA -156(3) . . . . ?
C17A C16A C21A C20A 6.6(8) . . . . ?
C18A C19A C20A C21A -6.4(8) . . . . ?
C18A C19A C22A O2A 165.2(6) . . . . ?
C18A C19A C22A C1 -17(2) . . . . ?
C20A C19A C18A C17A 6.5(8) . . . . ?
C20A C19A C22A O2A -18.7(8) . . . . ?
C20A C19A C22A C1 159.0(19) . . . . ?
C21A C16A C17A C18A -6.7(9) . . . . ?
C17C C16A C21C C20C -6.2(8) . . . . ?
C18C C19A C20C C21C 4.9(9) . . . . ?
C18C C19A C22A O2A -149.9(6) . . . . ?
C18C C19A C22A C0AA 31(3) . . . . ?
C20C C19A C18C C17C -4.7(8) . . . . ?
C20C C19A C22A O2A 33.9(8) . . . . ?
C20C C19A C22A C0AA -145(3) . . . . ?
C21C C16A C17C C18C 6.7(8) . . . . ?
C22A C19A C18A C17A -177.2(6) . . . . ?
C22A C19A C20A C21A 176.9(6) . . . . ?
C22A C19A C18C C17C 179.3(6) . . . . ?
C22A C19A C20C C21C -178.7(6) . . . . ?
C22A C1 C10 C12 -175.3(17) . . . . ?
C22A C1 C11 C6 174.3(19) . . . . ?
C22A C0AA C1AA C2AA 178(3) . . . . ?
C22A C0AA C5AA C4AA -176(3) . . . . ?
O2A C22A C1 C10 137(2) . . . . ?
O2A C22A C1 C11 -33(4) . . . . ?
O2A C22A C0AA C1AA -148(3) . . . . ?
O2A C22A C0AA C5AA 24(5) . . . . ?
O1B C1B C2B C3B 179.4(4) . . . . ?
O1B C1B C2B C8B -0.9(7) . . . . ?
O1B C1B C6B C5B -179.4(5) . . . . ?
O1B C1B C6B C7B 1.0(7) . . . . ?
N1B C16B C17B C18B -179.0(6) . . . . ?
N1B C16B C21B C20B 178.7(6) . . . . ?
N1B C16B C17D C18D 178.1(6) . . . . ?
N1B C16B C21D C20D -178.3(5) . . . . ?
C1B C2B C3B C4B -0.2(8) . . . . ?
C1B C2B C8B C9B -57.5(7) . . . . ?
C1B C2B C8B C10B 62.5(7) . . . . ?
C1B C2B C8B C11B -177.7(5) . . . . ?
C1B C6B C7B N1B -4.4(8) . . . . ?
C2B C1B C6B C5B 0.3(7) . . . . ?
C2B C1B C6B C7B -179.3(5) . . . . ?
C2B C3B C4B C5B 0.7(8) . . . . ?
C2B C3B C4B C12B -177.5(5) . . . . ?
C3B C2B C8B C9B 122.2(5) . . . . ?
C3B C2B C8B C10B -117.8(6) . . . . ?
C3B C2B C8B C11B 2.0(7) . . . . ?
C3B C4B C5B C6B -0.7(8) . . . . ?
C3B C4B C12B C13B 118.6(6) . . . . ?
C3B C4B C12B C14B -2.2(8) . . . . ?
C3B C4B C12B C15B -121.0(6) . . . . ?
C4B C5B C6B C1B 0.3(8) . . . . ?
C4B C5B C6B C7B 179.8(5) . . . . ?
C5B C4B C12B C13B -59.6(8) . . . . ?
C5B C4B C12B C14B 179.6(5) . . . . ?
C5B C4B C12B C15B 60.8(7) . . . . ?
C5B C6B C7B N1B 176.1(5) . . . . ?
C6B C1B C2B C3B -0.3(7) . . . . ?
C6B C1B C2B C8B 179.4(4) . . . . ?
C7B N1B C16B C17B -160.8(6) . . . . ?
C7B N1B C16B C21B 25.7(8) . . . . ?
C7B N1B C16B C17D 155.5(6) . . . . ?
C7B N1B C16B C21D -31.1(7) . . . . ?
C8B C2B C3B C4B -179.9(5) . . . . ?
C12B C4B C5B C6B 177.5(5) . . . . ?
C16B N1B C7B C6B -178.0(4) . . . . ?
C16B C17B C18B C19B 0.0(9) . . . . ?
C16B C17D C18D C19B -1.1(10) . . . . ?
C19B C20B C21B C16B -0.5(9) . . . . ?
C19B C20D C21D C16B 1.8(8) . . . . ?
C19B C22B C2 C9 -30(2) . . . . ?
C19B C22B C2 C14 143.3(14) . . . . ?
C19B C22B C6AA C7AA -155.2(10) . . . . ?
C19B C22B C6AA C1BA 17(2) . . . . ?
C17B C16B C21B C20B 5.3(8) . . . . ?
C18B C19B C20B C21B -4.7(9) . . . . ?
C18B C19B C22B O2B 160.4(6) . . . . ?
C20B C19B C18B C17B 4.9(9) . . . . ?
C20B C19B C22B O2B -22.1(8) . . . . ?
C21B C16B C17B C18B -5.0(8) . . . . ?
C17D C16B C21D C20D -4.9(8) . . . . ?
C18D C19B C20D C21D 1.7(7) . . . . ?
C18D C19B C22B O2B -152.0(7) . . . . ?
C20D C19B C18D C17D -2.1(9) . . . . ?
C20D C19B C22B O2B 29.7(8) . . . . ?
C21D C16B C17D C18D 4.7(9) . . . . ?
C22B C19B C18B C17B -177.6(6) . . . . ?
C22B C19B C20B C21B 177.7(6) . . . . ?
C22B C19B C18D C17D 179.7(6) . . . . ?
C22B C19B C20D C21D -179.9(5) . . . . ?
C22B C2 C9 C15 -177.9(14) . . . . ?
C22B C2 C14 C5 174.9(15) . . . . ?
C22B C6AA C7AA C8AA 174.7(12) . . . . ?
C22B C6AA C1BA C0BA -177.7(13) . . . . ?
O2B C22B C2 C9 145.2(17) . . . . ?
O2B C22B C2 C14 -42(2) . . . . ?
O2B C22B C6AA C7AA 35.1(16) . . . . ?
O2B C22B C6AA C1BA -152.3(13) . . . . ?
C1 C10 C12 C3 7(2) . . . . ?
C2 C9 C15 C4 -7(2) . . . . ?
C3 C6 C11 C1 -5(3) . . . . ?
C4 C5 C14 C2 10(3) . . . . ?
C5 C4 C15 C9 6(2) . . . . ?
C6 C3 C12 C10 -7(3) . . . . ?
C9 C2 C14 C5 -12(3) . . . . ?
C10 C1 C11 C6 4(4) . . . . ?
C11 C1 C10 C12 -6(4) . . . . ?
C12 C3 C6 C11 6(4) . . . . ?
C14 C2 C9 C15 9(3) . . . . ?
C15 C4 C5 C14 -8(2) . . . . ?
C0AA C1AA C2AA C3AA 0(4) . . . . ?
C1AA C0AA C5AA C4AA -3(5) . . . . ?
C1AA C2AA C3AA C4AA -6(4) . . . . ?
C2AA C3AA C4AA C5AA 7(3) . . . . ?
C3AA C4AA C5AA C0AA -3(4) . . . . ?
C5AA C0AA C1AA C2AA 5(5) . . . . ?
C6AA C7AA C8AA C9AA 7(2) . . . . ?
C7AA C6AA C1BA C0BA -5(2) . . . . ?
C7AA C8AA C9AA C0BA -11(3) . . . . ?
C8AA C9AA C0BA C1BA 8(3) . . . . ?
C9AA C0BA C1BA C6AA 1(3) . . . . ?
C1BA C6AA C7AA C8AA 2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_-40degC
_database_code_depnum_ccdc_archive 'CCDC 1959792'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_-40degC             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 33% Check
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_-40degC             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       15 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;

_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9783(13)
_cell_length_b                   20.563(2)
_cell_length_c                   19.717(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.423(7)
_cell_angle_gamma                90
_cell_volume                     4742.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21261
_cell_measurement_temperature    233
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.015
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36015
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      233.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3434
_reflns_number_total             10561
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10561
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.2686
_refine_ls_R_factor_gt           0.1055
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0711P)²+4.9151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C14-C19
 1.395 with sigma of 0.02
 C030-C066
 1.395 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C006 \\sim C12 \\sim C13 \\sim C023 \\sim C5A \\sim C11: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C006 \\sim C050 \\sim C056 \\sim C023 \\sim C5 \\sim C060: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C005 \\sim C2 \\sim C1 \\sim C024 \\sim C6A \\sim C0: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C005 \\sim C049 \\sim C055 \\sim C024 \\sim C6 \\sim C059: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C8 \\sim C7 \\sim C4 \\sim C3 \\sim C10 \\sim C9: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C030 \\sim C066 \\sim C068 \\sim C8 \\sim C064 \\sim C052: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C14 \\sim C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C029 \\sim C065 \\sim C067 \\sim C053 \\sim C063 \\sim C051: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C049) = Uanis(C2)
Uanis(C1) = Uanis(C055)
Uanis(C027) = Uanis(C039)
Uanis(C032) = Uanis(C037)
Uanis(C19) = Uanis(C065)
Uanis(C8) = Uanis(C054)
Uanis(C028) = Uanis(C040)
Uanis(C3) = Uanis(C030)
Uanis(C050) = Uanis(C12)
Uanis(C031) = Uanis(C013)
Uanis(C014) = Uanis(C021)
Uanis(N001) = Uanis(C012)
Uanis(C011) = Uanis(N002)
4. Rigid body (RIGU) restrains
 C006, C12, C13, C023, C5A, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C006, C050, C056, C023, C5, C060
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C005, C2, C1, C024, C6A, C0
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C005, C049, C055, C024, C6, C059
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C7, C4, C3, C10, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C030, C066, C068, C8, C064, C052
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C19, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C029, C065, C067, C053, C063, C051
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O004, C018
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C027, C041
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C012, C016
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C011, C015
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C020, C024
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C030)=Sof(C052)=Sof(H052)=Sof(C054)=Sof(H054)=Sof(C064)=Sof(H064)=
 Sof(C066)=Sof(H066)=Sof(C068)=Sof(H068)=Sof(C0)=Sof(H0)=Sof(C6A)=Sof(H6A)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=1-FVAR(1)
 Sof(C049)=Sof(H049)=Sof(C055)=Sof(H055)=Sof(C059)=Sof(H059)=Sof(C6)=Sof(H6)=
 Sof(C3)=Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C029)=Sof(C051)=Sof(H051)=Sof(C053)=Sof(H053)=Sof(C063)=Sof(H063)=
 Sof(C065)=Sof(H065)=Sof(C067)=Sof(H067)=Sof(C11)=Sof(H11)=Sof(C5A)=Sof(H5A)=
 Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=1-FVAR(2)
 Sof(C050)=Sof(H050)=Sof(C056)=Sof(H056)=Sof(C060)=Sof(H060)=Sof(C5)=Sof(H5)=
 Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=
 Sof(H18)=Sof(C19)=Sof(H19)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C010(H010), C011(H011), C012(H012), C021(H021), C022(H022),
 C049(H049), C050(H050), C051(H051), C052(H052), C054(H054), C055(H055),
 C056(H056), C059(H059), C060(H060), C064(H064), C065(H065), C066(H066),
 C067(H067), C068(H068), C5(H5), C6(H6), C0(H0), C6A(H6A), C1(H1), C2(H2),
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19)
6.b Idealised Me refined as rotating group:
 C033(H03J,H03K,H03L), C034(H03A,H03B,H03C), C035(H03D,H03E,H03F), C036(H03M,
 H03N,H03O), C037(H03P,H03Q,H03R), C038(H03G,H03H,H03I), C039(H03S,H03T,H03U),
 C040(H04A,H04B,H04C), C041(H04J,H04K,H04L), C042(H04D,H04E,H04F), C043(H04G,
 H04H,H04I), C044(H04M,H04N,H04O)
6.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.1821(4) 0.8222(2) 0.0601(2) 0.0399(10) Uani 1 1 d . . . . .
N002 N -0.3178(4) 0.8222(2) 0.0590(3) 0.0391(9) Uani 1 1 d . . . . .
O003 O 0.3213(4) 0.7232(2) 0.0818(2) 0.0515(12) Uani 1 1 d . . . . .
H003 H 0.269136 0.747213 0.086991 0.077 Uiso 1 1 calc GR . . . .
O004 O -0.1814(3) 0.7229(2) 0.0815(2) 0.0494(12) Uani 1 1 d . U . . .
H004 H -0.222871 0.751813 0.090766 0.074 Uiso 1 1 calc GR . . . .
C005 C 0.1002(4) 0.8655(3) 0.0795(3) 0.0348(13) Uani 1 1 d . U . . .
C006 C -0.3991(5) 0.8637(3) 0.0784(3) 0.0377(13) Uani 1 1 d . U . . .
O007 O -0.6837(4) 1.0349(2) 0.1054(3) 0.0662(15) Uani 1 1 d . . . . .
O008 O -0.1804(4) 1.0350(2) 0.1069(3) 0.0628(14) Uani 1 1 d . . . . .
C009 C -0.1678(5) 0.8043(3) -0.0832(3) 0.0457(16) Uani 1 1 d . . . . .
H009 H -0.201143 0.839486 -0.109696 0.055 Uiso 1 1 calc R . . . .
C010 C 0.3310(5) 0.8050(3) -0.0809(3) 0.0378(14) Uani 1 1 d . . . . .
H010 H 0.299699 0.841672 -0.105300 0.045 Uiso 1 1 calc R . . . .
C011 C -0.2816(5) 0.8328(3) 0.0042(3) 0.0391(9) Uani 1 1 d . U . . .
H011 H -0.309022 0.869021 -0.022475 0.047 Uiso 1 1 calc R . . . .
C012 C 0.2181(5) 0.8332(3) 0.0037(3) 0.0399(10) Uani 1 1 d . U . . .
H012 H 0.190189 0.869082 -0.023351 0.048 Uiso 1 1 calc R . . . .
C013 C 0.4296(5) 0.6980(3) -0.0034(3) 0.0406(9) Uani 1 1 d . . . . .
C014 C -0.0697(5) 0.6965(3) -0.0020(3) 0.0424(10) Uani 1 1 d . . . . .
C015 C -0.1992(5) 0.7912(3) -0.0191(3) 0.0356(14) Uani 1 1 d . U . . .
C016 C 0.3015(5) 0.7906(3) -0.0186(3) 0.0414(15) Uani 1 1 d . U . . .
C017 C 0.3506(5) 0.7370(3) 0.0211(3) 0.0477(17) Uani 1 1 d . . . . .
C018 C -0.1515(4) 0.7368(3) 0.0203(3) 0.0313(13) Uani 1 1 d . U . . .
C019 C -0.6460(5) 0.9897(3) 0.1440(4) 0.0484(17) Uani 1 1 d . . . . .
C020 C -0.1434(5) 0.9888(3) 0.1439(3) 0.0372(14) Uani 1 1 d . U . . .
C021 C -0.0437(5) 0.7140(3) -0.0666(3) 0.0424(10) Uani 1 1 d . . . . .
H021 H 0.008513 0.687978 -0.082865 0.051 Uiso 1 1 calc R . . . .
C022 C 0.4540(5) 0.7135(3) -0.0663(3) 0.0449(14) Uani 1 1 d . . . . .
H022 H 0.505987 0.687493 -0.082675 0.054 Uiso 1 1 calc R . . . .
C023 C -0.5603(5) 0.9443(3) 0.1245(3) 0.0373(13) Uani 1 1 d . U . . .
C024 C -0.0599(5) 0.9435(3) 0.1227(3) 0.0409(14) Uani 1 1 d . U . . .
C025 C -0.0894(4) 0.7665(3) -0.1077(3) 0.0424(16) Uani 1 1 d . . . . .
C026 C 0.4046(5) 0.7670(3) -0.1079(3) 0.0422(15) Uani 1 1 d . . . . .
C027 C -0.0642(6) 0.7814(3) -0.1778(3) 0.0610(13) Uani 1 1 d . U . . .
C028 C 0.4362(5) 0.7821(4) -0.1795(4) 0.0713(17) Uani 1 1 d . . . . .
C029 C -0.677(3) 0.9869(10) 0.2101(17) 0.043(4) Uani 0.490(4) 1 d . U P A 1
C030 C -0.178(3) 0.9863(13) 0.2084(15) 0.040(3) Uani 0.511(5) 1 d D U P B 1
C031 C 0.4846(5) 0.6366(3) 0.0393(3) 0.0406(9) Uani 1 1 d . . . . .
C032 C -0.0142(6) 0.6393(3) 0.0404(5) 0.0664(15) Uani 1 1 d . . . . .
C033 C 0.0497(5) 0.6592(3) 0.1126(4) 0.067(2) Uani 1 1 d . . . . .
H03J H 0.115787 0.684307 0.109091 0.100 Uiso 1 1 calc GR . . . .
H03K H 0.073218 0.621014 0.139947 0.100 Uiso 1 1 calc GR . . . .
H03L H 0.000394 0.684896 0.134437 0.100 Uiso 1 1 calc GR . . . .
C034 C 0.5480(6) 0.6588(3) 0.1129(4) 0.068(2) Uani 1 1 d . . . . .
H03A H 0.603552 0.691384 0.108711 0.102 Uiso 1 1 calc GR . . . .
H03B H 0.585680 0.622211 0.138070 0.102 Uiso 1 1 calc GR . . . .
H03C H 0.493790 0.676645 0.137315 0.102 Uiso 1 1 calc GR . . . .
C035 C 0.3900(5) 0.5872(3) 0.0453(5) 0.078(3) Uani 1 1 d . . . . .
H03D H 0.338844 0.606316 0.071074 0.116 Uiso 1 1 calc GR . . . .
H03E H 0.424191 0.548934 0.068955 0.116 Uiso 1 1 calc GR . . . .
H03F H 0.348244 0.575631 -0.000267 0.116 Uiso 1 1 calc GR . . . .
C036 C -0.1058(6) 0.5890(3) 0.0461(4) 0.074(2) Uani 1 1 d . . . . .
H03M H -0.161722 0.608469 0.068117 0.111 Uiso 1 1 calc GR . . . .
H03N H -0.070939 0.552765 0.073231 0.111 Uiso 1 1 calc GR . . . .
H03O H -0.142318 0.574352 0.000489 0.111 Uiso 1 1 calc GR . . . .
C037 C 0.0727(6) 0.6041(3) 0.0058(4) 0.0664(15) Uani 1 1 d . . . . .
H03P H 0.035170 0.589753 -0.039698 0.100 Uiso 1 1 calc GR . . . .
H03Q H 0.103419 0.567236 0.033490 0.100 Uiso 1 1 calc GR . . . .
H03R H 0.133492 0.633418 0.002221 0.100 Uiso 1 1 calc GR . . . .
C038 C 0.5710(7) 0.6034(4) 0.0037(5) 0.091(3) Uani 1 1 d . . . . .
H03G H 0.532498 0.587671 -0.041073 0.136 Uiso 1 1 calc GR . . . .
H03H H 0.605785 0.567522 0.031667 0.136 Uiso 1 1 calc GR . . . .
H03I H 0.628851 0.634023 -0.001707 0.136 Uiso 1 1 calc GR . . . .
C039 C -0.1730(6) 0.7838(3) -0.2346(3) 0.0610(13) Uani 1 1 d . . . . .
H03S H -0.211316 0.742542 -0.237069 0.092 Uiso 1 1 calc GR . . . .
H03T H -0.153737 0.793018 -0.278362 0.092 Uiso 1 1 calc GR . . . .
H03U H -0.222547 0.817213 -0.223966 0.092 Uiso 1 1 calc GR . . . .
C040 C 0.3256(5) 0.7765(4) -0.2356(3) 0.0713(17) Uani 1 1 d . . . . .
H04A H 0.299890 0.732203 -0.238893 0.107 Uiso 1 1 calc GR . . . .
H04B H 0.340086 0.790105 -0.279533 0.107 Uiso 1 1 calc GR . . . .
H04C H 0.267850 0.803820 -0.223551 0.107 Uiso 1 1 calc GR . . . .
C041 C -0.0125(7) 0.8498(4) -0.1775(4) 0.074(2) Uani 1 1 d . U . . .
H04J H -0.065397 0.881264 -0.166938 0.110 Uiso 1 1 calc GR . . . .
H04K H 0.002890 0.858935 -0.222339 0.110 Uiso 1 1 calc GR . . . .
H04L H 0.057498 0.851820 -0.142975 0.110 Uiso 1 1 calc GR . . . .
C042 C 0.4901(6) 0.8499(4) -0.1775(4) 0.069(2) Uani 1 1 d . . . . .
H04D H 0.440284 0.881281 -0.163410 0.103 Uiso 1 1 calc GR . . . .
H04E H 0.501424 0.860887 -0.222898 0.103 Uiso 1 1 calc GR . . . .
H04F H 0.562444 0.850018 -0.145048 0.103 Uiso 1 1 calc GR . . . .
C043 C 0.5217(7) 0.7340(4) -0.1972(4) 0.087(3) Uani 1 1 d . . . . .
H04G H 0.592120 0.736900 -0.163165 0.130 Uiso 1 1 calc GR . . . .
H04H H 0.535519 0.743945 -0.242255 0.130 Uiso 1 1 calc GR . . . .
H04I H 0.491600 0.690714 -0.197392 0.130 Uiso 1 1 calc GR . . . .
C044 C 0.0245(7) 0.7332(3) -0.1972(4) 0.073(2) Uani 1 1 d . . . . .
H04M H 0.094805 0.735840 -0.163001 0.110 Uiso 1 1 calc GR . . . .
H04N H 0.038296 0.744438 -0.241921 0.110 Uiso 1 1 calc GR . . . .
H04O H -0.004934 0.689710 -0.198520 0.110 Uiso 1 1 calc GR . . . .
C049 C 0.0883(11) 0.8591(7) 0.1429(8) 0.045(3) Uani 0.489(5) 1 d . U P B 1
H049 H 0.130181 0.827818 0.171704 0.055 Uiso 0.489(5) 1 calc R . P B 1
C050 C -0.4085(10) 0.8635(5) 0.1482(6) 0.0367(18) Uani 0.510(4) 1 d . U P A 1
H050 H -0.359074 0.837968 0.180241 0.044 Uiso 0.510(4) 1 calc R . P A 1
C051 C -0.7808(12) 1.0135(6) 0.2172(7) 0.044(3) Uani 0.490(4) 1 d . U P A 1
H051 H -0.826715 1.035163 0.180021 0.053 Uiso 0.490(4) 1 calc R . P A 1
C052 C -0.2833(13) 1.0108(8) 0.2168(8) 0.067(4) Uani 0.511(5) 1 d . U P B 1
H052 H -0.332543 1.027326 0.177609 0.080 Uiso 0.511(5) 1 calc R . P B 1
C053 C -0.7400(18) 0.9802(9) 0.3396(9) 0.061(4) Uani 0.490(4) 1 d . U P A 1
H053 H -0.757(9) 0.979(5) 0.384(6) 0.074 Uiso 0.490(4) 1 d R . P A 1
C054 C -0.2596(19) 0.9847(9) 0.3293(10) 0.059(3) Uani 0.511(5) 1 d . . P B 1
H054 H -0.287822 0.980577 0.369514 0.071 Uiso 0.511(5) 1 calc R . P B 1
C055 C 0.0112(12) 0.9001(7) 0.1683(8) 0.045(3) Uani 0.489(5) 1 d . U P B 1
H055 H 0.007418 0.898508 0.214934 0.055 Uiso 0.489(5) 1 calc R . P B 1
C056 C -0.4888(10) 0.9000(6) 0.1694(7) 0.039(2) Uani 0.510(4) 1 d . U P A 1
H056 H -0.497479 0.895902 0.214998 0.046 Uiso 0.510(4) 1 calc R . P A 1
C059 C 0.0194(11) 0.9011(5) 0.0296(7) 0.041(3) Uani 0.489(5) 1 d . U P B 1
H059 H 0.018722 0.897869 -0.017496 0.050 Uiso 0.489(5) 1 calc R . P B 1
C060 C -0.4738(9) 0.9028(6) 0.0313(6) 0.041(3) Uani 0.510(4) 1 d . U P A 1
H060 H -0.469423 0.903880 -0.015222 0.049 Uiso 0.510(4) 1 calc R . P A 1
C063 C -0.8162(13) 1.0079(10) 0.2798(9) 0.062(4) Uani 0.490(4) 1 d . U P A 1
H063 H -0.894(10) 1.026(5) 0.287(6) 0.074 Uiso 0.490(4) 1 d R . P A 1
C064 C -0.3198(18) 1.0124(11) 0.2779(11) 0.089(6) Uani 0.511(5) 1 d . U P B 1
H064 H -0.387221 1.033462 0.281078 0.107 Uiso 0.511(5) 1 calc R . P B 1
C065 C -0.6072(11) 0.9605(6) 0.2688(7) 0.053(2) Uani 0.490(4) 1 d . U P A 1
H065 H -0.534763 0.946237 0.265920 0.064 Uiso 0.490(4) 1 calc R . P A 1
C066 C -0.1090(13) 0.9566(8) 0.2672(7) 0.078(4) Uani 0.511(5) 1 d D U P B 1
H066 H -0.040574 0.936247 0.264939 0.093 Uiso 0.511(5) 1 calc R . P B 1
C067 C -0.6402(15) 0.9546(8) 0.3311(8) 0.079(5) Uani 0.490(4) 1 d . U P A 1
H067 H -0.593294 0.932697 0.367669 0.094 Uiso 0.490(4) 1 calc R . P A 1
C068 C -0.1479(16) 0.9590(9) 0.3288(8) 0.092(5) Uani 0.511(5) 1 d . U P B 1
H068 H -0.101532 0.943864 0.369779 0.111 Uiso 0.511(5) 1 calc R . P B 1
C5 C -0.5546(10) 0.9401(6) 0.0548(6) 0.046(3) Uani 0.510(4) 1 d . U P A 1
H5 H -0.607502 0.963327 0.022325 0.055 Uiso 0.510(4) 1 calc R . P A 1
C6 C -0.0577(11) 0.9406(5) 0.0528(7) 0.039(3) Uani 0.489(5) 1 d . U P B 1
H6 H -0.108936 0.965478 0.021088 0.046 Uiso 0.489(5) 1 calc R . P B 1
C0 C 0.0926(11) 0.9315(6) 0.0608(7) 0.044(3) Uani 0.511(5) 1 d . U P B 2
H0 H 0.139639 0.947975 0.033030 0.053 Uiso 0.511(5) 1 calc R . P B 2
C6A C 0.0165(11) 0.9718(6) 0.0829(7) 0.049(3) Uani 0.511(5) 1 d . U P B 2
H6A H 0.014045 1.015980 0.072631 0.059 Uiso 0.511(5) 1 calc R . P B 2
C1 C -0.0463(11) 0.8826(7) 0.1449(7) 0.045(3) Uani 0.511(5) 1 d . U P B 2
H1 H -0.088680 0.867182 0.175838 0.055 Uiso 0.511(5) 1 calc R . P B 2
C2 C 0.0278(10) 0.8427(7) 0.1233(7) 0.045(3) Uani 0.511(5) 1 d . U P B 2
H2 H 0.032099 0.799358 0.137133 0.055 Uiso 0.511(5) 1 calc R . P B 2
C3 C -0.191(3) 0.9736(13) 0.2119(16) 0.040(3) Uani 0.489(5) 1 d . U P B 2
C4 C -0.2071(10) 0.9103(6) 0.2332(7) 0.039(3) Uani 0.489(5) 1 d . U P B 2
H4 H -0.190(8) 0.876(5) 0.215(5) 0.047 Uiso 0.489(5) 1 d R . P B 2
C7 C -0.2503(11) 0.9046(7) 0.2935(7) 0.055(3) Uani 0.489(5) 1 d . U P B 2
H7 H -0.264188 0.862833 0.307810 0.066 Uiso 0.489(5) 1 calc R . P B 2
C8 C -0.273(2) 0.9536(8) 0.3319(11) 0.059(3) Uani 0.489(5) 1 d . U P B 2
H8 H -0.296218 0.946612 0.373401 0.071 Uiso 0.489(5) 1 calc R . P B 2
C9 C -0.2597(14) 1.0202(10) 0.3057(11) 0.057(4) Uani 0.489(5) 1 d . U P B 2
H9 H -0.281138 1.056333 0.328203 0.069 Uiso 0.489(5) 1 calc R . P B 2
C10 C -0.2146(12) 1.0276(6) 0.2469(9) 0.054(4) Uani 0.489(5) 1 d . U P B 2
H10 H -0.200385 1.068913 0.231488 0.065 Uiso 0.489(5) 1 calc R . P B 2
C11 C -0.3992(10) 0.9327(5) 0.0644(6) 0.031(2) Uani 0.490(4) 1 d . U P A 2
H11 H -0.336(7) 0.954(4) 0.039(4) 0.037 Uiso 0.490(4) 1 d R . P A 2
C5A C -0.4810(10) 0.9722(5) 0.0852(6) 0.036(3) Uani 0.490(4) 1 d . U P A 2
H5A H -0.495(7) 1.020(4) 0.072(5) 0.043 Uiso 0.490(4) 1 d R . P A 2
C12 C -0.4669(10) 0.8424(6) 0.1200(6) 0.0367(18) Uani 0.490(4) 1 d . U P A 2
H12 H -0.458420 0.799827 0.136151 0.044 Uiso 0.490(4) 1 calc R . P A 2
C13 C -0.5514(11) 0.8825(5) 0.1405(6) 0.032(2) Uani 0.490(4) 1 d . U P A 2
H13 H -0.601008 0.864372 0.165661 0.038 Uiso 0.490(4) 1 calc R . P A 2
C14 C -0.686(3) 0.9751(10) 0.2118(11) 0.035(3) Uani 0.510(4) 1 d D U P A 2
C15 C -0.7166(11) 1.0278(7) 0.2477(7) 0.051(3) Uani 0.510(4) 1 d . U P A 2
H15 H -0.707686 1.069746 0.231949 0.061 Uiso 0.510(4) 1 calc R . P A 2
C16 C -0.7596(17) 1.0192(9) 0.3052(9) 0.070(5) Uani 0.510(4) 1 d . U P A 2
H16 H -0.773665 1.054860 0.331074 0.084 Uiso 0.510(4) 1 calc R . P A 2
C17 C -0.7824(14) 0.9574(10) 0.3250(10) 0.062(4) Uani 0.510(4) 1 d . U P A 2
H17 H -0.819453 0.951726 0.361447 0.075 Uiso 0.510(4) 1 calc R . P A 2
C18 C -0.7516(11) 0.9049(7) 0.2922(8) 0.062(4) Uani 0.510(4) 1 d . U P A 2
H18 H -0.761301 0.863201 0.308275 0.074 Uiso 0.510(4) 1 calc R . P A 2
C19 C -0.7055(11) 0.9138(6) 0.2346(7) 0.053(2) Uani 0.510(4) 1 d D U P A 2
H19 H -0.687510 0.877728 0.210650 0.064 Uiso 0.510(4) 1 calc R . P A 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
N001 C005 1.437(7) . ?
N001 C012 1.296(7) . ?
N002 C006 1.409(7) . ?
N002 C011 1.268(7) . ?
O003 C017 1.350(7) . ?
O004 C018 1.361(6) . ?
C005 C049 1.296(14) . ?
C005 C059 1.424(13) . ?
C005 C0 1.403(13) . ?
C005 C2 1.428(13) . ?
C006 C050 1.404(11) . ?
C006 C060 1.398(11) . ?
C006 C11 1.446(12) . ?
C006 C12 1.346(13) . ?
O007 C019 1.223(7) . ?
O008 C020 1.220(6) . ?
C009 C015 1.420(7) . ?
C009 C025 1.384(8) . ?
C010 C016 1.381(7) . ?
C010 C026 1.369(7) . ?
C011 C015 1.453(7) . ?
C012 C016 1.465(7) . ?
C013 C017 1.403(8) . ?
C013 C022 1.371(8) . ?
C013 C031 1.579(8) . ?
C014 C018 1.423(7) . ?
C014 C021 1.422(8) . ?
C014 C032 1.511(9) . ?
C015 C018 1.410(7) . ?
C016 C017 1.405(8) . ?
C019 C023 1.498(8) . ?
C019 C029 1.43(3) . ?
C019 C14 1.54(2) . ?
C020 C024 1.491(8) . ?
C020 C030 1.42(3) . ?
C020 C3 1.60(3) . ?
C021 C025 1.389(8) . ?
C022 C026 1.423(8) . ?
C023 C056 1.422(13) . ?
C023 C5 1.393(13) . ?
C023 C5A 1.467(13) . ?
C023 C13 1.307(12) . ?
C024 C055 1.415(15) . ?
C024 C6 1.385(13) . ?
C024 C6A 1.449(14) . ?
C024 C1 1.326(14) . ?
C025 C027 1.508(9) . ?
C026 C028 1.569(9) . ?
C027 C039 1.525(9) . ?
C027 C041 1.535(9) . ?
C027 C044 1.560(9) . ?
C028 C040 1.537(8) . ?
C028 C042 1.534(10) . ?
C028 C043 1.518(9) . ?
C029 C051 1.39(4) . ?
C029 C065 1.38(3) . ?
C030 C052 1.41(4) . ?
C030 C066 1.407(19) . ?
C031 C034 1.555(9) . ?
C031 C035 1.545(7) . ?
C031 C038 1.531(9) . ?
C032 C033 1.521(10) . ?
C032 C036 1.529(9) . ?
C032 C037 1.541(9) . ?
C049 C055 1.419(18) . ?
C050 C056 1.355(15) . ?
C051 C063 1.393(19) . ?
C052 C064 1.37(2) . ?
C053 C063 1.44(3) . ?
C053 C067 1.35(2) . ?
C054 C064 1.25(3) . ?
C054 C068 1.44(3) . ?
C059 C6 1.379(15) . ?
C060 C5 1.390(15) . ?
C065 C067 1.373(19) . ?
C066 C068 1.39(2) . ?
C0 C6A 1.370(16) . ?
C1 C2 1.343(17) . ?
C3 C4 1.39(2) . ?
C3 C10 1.37(4) . ?
C4 C7 1.401(17) . ?
C7 C8 1.32(2) . ?
C8 C9 1.49(3) . ?
C9 C10 1.39(2) . ?
C11 C5A 1.400(14) . ?
C12 C13 1.430(15) . ?
C14 C15 1.39(3) . ?
C14 C19 1.375(16) . ?
C15 C16 1.35(2) . ?
C16 C17 1.37(3) . ?
C17 C18 1.35(2) . ?
C18 C19 1.377(18) . ?

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
C012 N001 C005 119.4(5) . . ?
C011 N002 C006 120.8(5) . . ?
C049 C005 N001 114.6(8) . . ?
C049 C005 C059 121.3(9) . . ?
C059 C005 N001 122.5(7) . . ?
C0 C005 N001 122.6(7) . . ?
C0 C005 C2 117.6(9) . . ?
C2 C005 N001 119.6(7) . . ?
N002 C006 C11 121.0(6) . . ?
C050 C006 N002 118.1(7) . . ?
C060 C006 N002 123.3(7) . . ?
C060 C006 C050 118.6(8) . . ?
C12 C006 N002 120.8(7) . . ?
C12 C006 C11 117.4(8) . . ?
C025 C009 C015 122.2(6) . . ?
C026 C010 C016 122.2(6) . . ?
N002 C011 C015 123.3(5) . . ?
N001 C012 C016 121.8(5) . . ?
C017 C013 C031 120.6(6) . . ?
C022 C013 C017 117.9(6) . . ?
C022 C013 C031 121.5(5) . . ?
C018 C014 C032 122.2(6) . . ?
C021 C014 C018 115.3(5) . . ?
C021 C014 C032 122.5(6) . . ?
C009 C015 C011 119.8(5) . . ?
C018 C015 C009 119.2(5) . . ?
C018 C015 C011 121.0(5) . . ?
C010 C016 C012 117.4(6) . . ?
C010 C016 C017 120.4(5) . . ?
C017 C016 C012 122.2(6) . . ?
O003 C017 C013 120.5(5) . . ?
O003 C017 C016 120.1(6) . . ?
C013 C017 C016 119.4(6) . . ?
O004 C018 C014 118.8(5) . . ?
O004 C018 C015 120.2(5) . . ?
C015 C018 C014 121.1(5) . . ?
O007 C019 C023 119.7(6) . . ?
O007 C019 C029 117.5(12) . . ?
O007 C019 C14 123.1(11) . . ?
C023 C019 C14 117.2(11) . . ?
C029 C019 C023 122.4(13) . . ?
O008 C020 C024 119.8(6) . . ?
O008 C020 C030 115.3(12) . . ?
O008 C020 C3 120.4(12) . . ?
C024 C020 C3 119.7(12) . . ?
C030 C020 C024 124.6(12) . . ?
C025 C021 C014 125.7(6) . . ?
C013 C022 C026 123.9(5) . . ?
C056 C023 C019 126.4(7) . . ?
C5 C023 C019 118.3(7) . . ?
C5 C023 C056 115.1(8) . . ?
C5A C023 C019 116.7(6) . . ?
C13 C023 C019 124.6(7) . . ?
C13 C023 C5A 118.7(8) . . ?
C055 C024 C020 124.3(8) . . ?
C6 C024 C020 117.6(7) . . ?
C6 C024 C055 117.9(9) . . ?
C6A C024 C020 116.2(7) . . ?
C1 C024 C020 122.7(8) . . ?
C1 C024 C6A 120.7(9) . . ?
C009 C025 C021 116.5(6) . . ?
C009 C025 C027 119.3(6) . . ?
C021 C025 C027 124.1(6) . . ?
C010 C026 C022 116.1(5) . . ?
C010 C026 C028 122.5(6) . . ?
C022 C026 C028 121.4(6) . . ?
C025 C027 C039 111.8(6) . . ?
C025 C027 C041 110.0(6) . . ?
C025 C027 C044 112.1(6) . . ?
C039 C027 C041 104.8(6) . . ?
C039 C027 C044 111.1(6) . . ?
C041 C027 C044 106.7(6) . . ?
C040 C028 C026 107.2(5) . . ?
C042 C028 C026 109.8(6) . . ?
C042 C028 C040 112.2(7) . . ?
C043 C028 C026 112.6(7) . . ?
C043 C028 C040 107.8(6) . . ?
C043 C028 C042 107.3(6) . . ?
C051 C029 C019 119(2) . . ?
C065 C029 C019 123(3) . . ?
C065 C029 C051 118(3) . . ?
C052 C030 C020 122.2(17) . . ?
C052 C030 C066 116(2) . . ?
C066 C030 C020 122(3) . . ?
C034 C031 C013 109.0(5) . . ?
C035 C031 C013 109.8(5) . . ?
C035 C031 C034 109.9(6) . . ?
C038 C031 C013 111.0(6) . . ?
C038 C031 C034 108.4(5) . . ?
C038 C031 C035 108.7(6) . . ?
C014 C032 C033 112.4(6) . . ?
C014 C032 C036 109.3(5) . . ?
C014 C032 C037 112.3(6) . . ?
C033 C032 C036 109.7(6) . . ?
C033 C032 C037 106.8(6) . . ?
C036 C032 C037 106.1(6) . . ?
C005 C049 C055 119.7(12) . . ?
C056 C050 C006 120.9(10) . . ?
C029 C051 C063 120.3(17) . . ?
C064 C052 C030 125.4(18) . . ?
C067 C053 C063 118.2(15) . . ?
C064 C054 C068 122.5(18) . . ?
C024 C055 C049 119.9(13) . . ?
C050 C056 C023 122.3(10) . . ?
C6 C059 C005 118.5(11) . . ?
C5 C060 C006 119.2(10) . . ?
C051 C063 C053 119.8(14) . . ?
C054 C064 C052 117.8(18) . . ?
C067 C065 C029 123(2) . . ?
C068 C066 C030 117(2) . . ?
C053 C067 C065 120.6(14) . . ?
C066 C068 C054 120.3(15) . . ?
C060 C5 C023 123.2(10) . . ?
C059 C6 C024 120.9(11) . . ?
C6A C0 C005 120.7(11) . . ?
C0 C6A C024 118.0(11) . . ?
C024 C1 C2 121.0(12) . . ?
C1 C2 C005 121.3(12) . . ?
C4 C3 C020 122(3) . . ?
C10 C3 C020 114.4(16) . . ?
C10 C3 C4 123(3) . . ?
C3 C4 C7 115.8(19) . . ?
C8 C7 C4 125.5(14) . . ?
C7 C8 C9 116.9(17) . . ?
C10 C9 C8 118.8(17) . . ?
C3 C10 C9 119.4(17) . . ?
C5A C11 C006 119.0(10) . . ?
C11 C5A C023 120.0(9) . . ?
C006 C12 C13 122.8(10) . . ?
C023 C13 C12 121.2(11) . . ?
C15 C14 C019 117.1(14) . . ?
C19 C14 C019 124.7(18) . . ?
C19 C14 C15 117.7(19) . . ?
C16 C15 C14 121.0(16) . . ?
C15 C16 C17 119.6(14) . . ?
C18 C17 C16 120.8(17) . . ?
C17 C18 C19 119.1(15) . . ?
C18 C19 C14 121.4(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_-80degC
_database_code_depnum_ccdc_archive 'CCDC 1959790'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_-80degC             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 34% Check
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_-80degC             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       14 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C28 H31 N O2), 0.5(C28 H31.51 N O2)'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9470(13)
_cell_length_b                   20.491(2)
_cell_length_c                   19.673(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.528(7)
_cell_angle_gamma                90
_cell_volume                     4701.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20022
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0973
_exptl_absorpt_correction_T_min  0.7951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32473
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3549
_reflns_number_total             10467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.039
_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     725
_refine_ls_number_reflns         10467
_refine_ls_number_restraints     594
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+3.8616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.2058
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C19A \\sim C17A \\sim C8 \\sim C0AB \\sim C6A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C2 \\sim C6 \\sim C0AA \\sim C8 \\sim C17 \\sim C19: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C5 \\sim C20 \\sim C15 \\sim C7 \\sim C2AA \\sim C3AA: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C5 \\sim C20A \\sim C15A \\sim C7 \\sim C2AB \\sim C3AB: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C4 \\sim C9 \\sim C1 \\sim C8AA \\sim C12 \\sim C7AA: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C4 \\sim C9A \\sim C8AB \\sim C9AA \\sim C12A \\sim C7AB: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C1AB \\sim C4AB \\sim C43 \\sim C5AB \\sim C6AB \\sim C11: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C11 \\sim C6AA \\sim C0BA \\sim C5AA \\sim C1AA \\sim C4AA: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C4AA) = Uanis(C4AB)
Uanis(C5AA) = Uanis(C43)
3. Rigid body (RIGU) restrains
 C2, C19A, C17A, C8, C0AB, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C6, C0AA, C8, C17, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C20, C15, C7, C2AA, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C20A, C15A, C7, C2AB, C3AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C9, C1, C8AA, C12, C7AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C9A, C8AB, C9AA, C12A, C7AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1AB, C4AB, C43, C5AB, C6AB, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C6AA, C0BA, C5AA, C1AA, C4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C007, C008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00G, C00S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00J, C00P
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00K, C00N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00V, C015
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C3AA)=Sof(H3AA)=Sof(C2AA)=Sof(H2AA)=Sof(C15)=Sof(H15)=Sof(C20)=Sof(H20)=
 Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=Sof(C4AA)=Sof(H4AA)=Sof(C1AA)=
 Sof(H1AA)=Sof(C0BA)=Sof(H0BA)=1-FVAR(1)
 Sof(C3AB)=Sof(H3AB)=Sof(C2AB)=Sof(H2AB)=Sof(C15A)=Sof(H15A)=Sof(C20A)=
 Sof(H20A)=Sof(C5AB)=Sof(H5AB)=Sof(C6AB)=Sof(H6AB)=Sof(C1AB)=Sof(H1AB)=
 Sof(C4AB)=Sof(H4AB)=Sof(C43)=Sof(H43)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(C6)=Sof(H6)=Sof(C17)=Sof(H17)=Sof(C19)=Sof(H19)=
 Sof(C8AA)=Sof(H8AA)=Sof(C7AA)=Sof(H7AA)=Sof(C9)=Sof(H9)=Sof(C12)=Sof(H12)=
 Sof(C1)=Sof(H1)=1-FVAR(2)
 Sof(C0AB)=Sof(H0AB)=Sof(C6A)=Sof(H6A)=Sof(C17A)=Sof(H17A)=Sof(C19A)=Sof(H19A)=
 Sof(H19B)=Sof(C8AB)=Sof(H8AB)=Sof(C9A)=Sof(H9A)=Sof(C12A)=Sof(H12A)=Sof(C7AB)=
 Sof(H7AB)=Sof(C9AA)=Sof(H9AA)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C19A(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00D), C00F(H00F), C00M(H00M), C00N(H00N), C00O(H00O), C00S(H00S),
 C0AA(H0AA), C6(H6), C3AA(H3AA), C2AA(H2AA), C15(H15), C17(H17), C19(H19),
 C20(H20), C3AB(H3AB), C2AB(H2AB), C15A(H15A), C20A(H20A), C0AB(H0AB), C6A(H6A),
  C17A(H17A), C8AA(H8AA), C7AA(H7AA), C9(H9), C12(H12), C8AB(H8AB), C9A(H9A),
 C12A(H12A), C7AB(H7AB), C1(H1), C9AA(H9AA), C5AA(H5AA), C6AA(H6AA), C4AA(H4AA),
  C1AA(H1AA), C5AB(H5AB), C6AB(H6AB), C1AB(H1AB), C4AB(H4AB), C0BA(H0BA),
 C43(H43)
5.c Idealised Me refined as rotating group:
 C00X(H00E,H00G,H00H), C00Y(H00I,H00J,H00K), C00Z(H00A,H00B,H00C), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C013(H01P,H01Q,H01R),
 C014(H01J,H01K,H01L), C015(H01M,H01N,H01O), C016(H01S,H01T,H01U), C017(H01V,
 H01W,H01X), C018(H01Y,H,HA)
5.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.5715(3) 0.2221(2) 0.5819(2) 0.0447(11) Uani 1 1 d . . . . .
H001 H 0.524549 0.248964 0.589153 0.067 Uiso 1 1 calc GR . . . .
O002 O 0.0716(3) 0.2233(2) 0.5824(2) 0.0427(10) Uani 1 1 d . . . . .
H002 H 0.024472 0.250196 0.589362 0.064 Uiso 1 1 calc GR . . . .
C007 C 0.1005(4) 0.2365(3) 0.5202(3) 0.0296(12) Uani 1 1 d . U . . .
C008 C 0.1844(4) 0.1961(3) 0.4975(3) 0.0378(14) Uani 1 1 d . U . . .
C009 C 0.0524(4) 0.2921(3) 0.4798(3) 0.0321(13) Uani 1 1 d . . . . .
C00B C 0.7086(5) 0.2134(3) 0.4338(3) 0.0410(14) Uani 1 1 d . . . . .
H00D H 0.761098 0.186987 0.418203 0.049 Uiso 1 1 calc R . . . .
C00F C -0.0306(5) 0.3324(3) 0.5042(3) 0.0406(15) Uani 1 1 d . . . . .
H00F H -0.059240 0.368517 0.477487 0.049 Uiso 1 1 calc R . . . .
C00G C 0.1578(5) 0.2667(3) 0.3927(3) 0.0353(13) Uani 1 1 d . U . . .
C00J C 0.6801(4) 0.1976(2) 0.4985(3) 0.0329(12) Uani 1 1 d . U . . .
C00K C 0.6623(4) 0.2663(3) 0.3927(3) 0.0352(13) Uani 1 1 d . U . . .
C00L C 0.5531(4) 0.2893(3) 0.4824(3) 0.0330(13) Uani 1 1 d . . . . .
C00M C 0.0823(5) 0.3053(3) 0.4187(3) 0.0423(15) Uani 1 1 d . . . . .
H00M H 0.050816 0.341694 0.393362 0.051 Uiso 1 1 calc R . . . .
C00N C 0.5838(4) 0.3042(3) 0.4174(3) 0.0338(13) Uani 1 1 d . U . . .
H00N H 0.550380 0.339839 0.391564 0.041 Uiso 1 1 calc R . . . .
C00O C 0.4700(4) 0.3335(2) 0.5040(3) 0.0298(12) Uani 1 1 d . . . . .
H00O H 0.443311 0.369810 0.477031 0.036 Uiso 1 1 calc R . . . .
C00P C 0.6022(5) 0.2366(3) 0.5220(3) 0.0356(13) Uani 1 1 d . U . . .
C00R C 0.6868(5) 0.2821(3) 0.3219(3) 0.0466(16) Uani 1 1 d . . . . .
C00S C 0.2065(4) 0.2139(3) 0.4343(3) 0.0361(13) Uani 1 1 d . U . . .
H00S H 0.258938 0.188506 0.417420 0.043 Uiso 1 1 calc R . . . .
C00T C 0.7392(5) 0.1377(3) 0.5398(4) 0.0421(15) Uani 1 1 d . . . . .
C00U C 0.2356(5) 0.1373(3) 0.5407(4) 0.0495(17) Uani 1 1 d . . . . .
C00V C 0.1898(5) 0.2812(3) 0.3215(3) 0.0413(15) Uani 1 1 d . U . . .
C00X C 0.8021(5) 0.1586(3) 0.6135(4) 0.065(2) Uani 1 1 d . . . . .
H00E H 0.868430 0.183964 0.610480 0.097 Uiso 1 1 calc GR . . . .
H00G H 0.825473 0.120514 0.641343 0.097 Uiso 1 1 calc GR . . . .
H00H H 0.751554 0.184355 0.634443 0.097 Uiso 1 1 calc GR . . . .
C00Y C 0.7410(6) 0.3491(3) 0.3226(4) 0.071(2) Uani 1 1 d . . . . .
H00I H 0.691606 0.381069 0.336487 0.107 Uiso 1 1 calc GR . . . .
H00J H 0.751891 0.359334 0.276898 0.107 Uiso 1 1 calc GR . . . .
H00K H 0.813805 0.349280 0.355005 0.107 Uiso 1 1 calc GR . . . .
C00Z C 0.1426(5) 0.0866(3) 0.5465(4) 0.074(2) Uani 1 1 d . . . . .
H00A H 0.087689 0.105988 0.569491 0.110 Uiso 1 1 calc GR . . . .
H00B H 0.177587 0.049704 0.572783 0.110 Uiso 1 1 calc GR . . . .
H00C H 0.104570 0.072670 0.500682 0.110 Uiso 1 1 calc GR . . . .
C010 C 0.3268(5) 0.1042(3) 0.5073(4) 0.070(2) Uani 1 1 d . . . . .
H01A H 0.291231 0.088465 0.461735 0.106 Uiso 1 1 calc GR . . . .
H01B H 0.360687 0.068287 0.535792 0.106 Uiso 1 1 calc GR . . . .
H01C H 0.385246 0.135319 0.503482 0.106 Uiso 1 1 calc GR . . . .
C011 C 0.2746(7) 0.2328(4) 0.3024(4) 0.075(2) Uani 1 1 d . . . . .
H01D H 0.345190 0.234453 0.336789 0.113 Uiso 1 1 calc GR . . . .
H01E H 0.288964 0.243823 0.257662 0.113 Uiso 1 1 calc GR . . . .
H01F H 0.243230 0.189541 0.300814 0.113 Uiso 1 1 calc GR . . . .
C012 C 0.3008(5) 0.1584(3) 0.6136(3) 0.0537(19) Uani 1 1 d . . . . .
H01G H 0.354957 0.191915 0.609241 0.081 Uiso 1 1 calc GR . . . .
H01H H 0.340629 0.121596 0.637575 0.081 Uiso 1 1 calc GR . . . .
H01I H 0.247359 0.174983 0.639455 0.081 Uiso 1 1 calc GR . . . .
C013 C 0.8230(5) 0.1027(3) 0.5036(4) 0.067(2) Uani 1 1 d . . . . .
H01P H 0.783340 0.088602 0.458268 0.101 Uiso 1 1 calc GR . . . .
H01Q H 0.854741 0.065528 0.530768 0.101 Uiso 1 1 calc GR . . . .
H01R H 0.883668 0.132046 0.499142 0.101 Uiso 1 1 calc GR . . . .
C014 C 0.2409(5) 0.3499(3) 0.3227(3) 0.0531(18) Uani 1 1 d . . . . .
H01J H 0.187848 0.381065 0.334176 0.080 Uiso 1 1 calc GR . . . .
H01K H 0.255318 0.359983 0.277734 0.080 Uiso 1 1 calc GR . . . .
H01L H 0.311515 0.351750 0.357016 0.080 Uiso 1 1 calc GR . . . .
C015 C 0.0777(6) 0.2802(4) 0.2647(3) 0.080(3) Uani 1 1 d . U . . .
H01M H 0.042810 0.237906 0.263405 0.121 Uiso 1 1 calc GR . . . .
H01N H 0.094764 0.289614 0.220242 0.121 Uiso 1 1 calc GR . . . .
H01O H 0.025822 0.312585 0.275248 0.121 Uiso 1 1 calc GR . . . .
C016 C 0.6458(5) 0.0876(3) 0.5460(4) 0.0595(19) Uani 1 1 d . . . . .
H01S H 0.592192 0.107130 0.569923 0.089 Uiso 1 1 calc GR . . . .
H01T H 0.680673 0.050316 0.571737 0.089 Uiso 1 1 calc GR . . . .
H01U H 0.606378 0.074180 0.500368 0.089 Uiso 1 1 calc GR . . . .
C017 C 0.5772(5) 0.2788(4) 0.2652(3) 0.072(2) Uani 1 1 d . . . . .
H01V H 0.549739 0.234600 0.260484 0.108 Uiso 1 1 calc GR . . . .
H01W H 0.592942 0.293185 0.221784 0.108 Uiso 1 1 calc GR . . . .
H01X H 0.519894 0.306401 0.277623 0.108 Uiso 1 1 calc GR . . . .
C018 C 0.7758(5) 0.2334(3) 0.3040(3) 0.061(2) Uani 1 1 d . . . . .
H01Y H 0.845670 0.236079 0.338843 0.091 Uiso 1 1 calc GR . . . .
H H 0.790861 0.244169 0.259351 0.091 Uiso 1 1 calc GR . . . .
HA H 0.745804 0.189842 0.302758 0.091 Uiso 1 1 calc GR . . . .
N1 N 0.4339(3) 0.3221(2) 0.5602(2) 0.0327(11) Uani 1 1 d . . . . .
N2 N -0.0674(4) 0.3222(2) 0.5595(2) 0.0358(11) Uani 1 1 d . . . . .
O4 O 0.0670(4) 0.5347(2) 0.6056(2) 0.0547(12) Uani 1 1 d . . . . .
C5 C 0.1899(5) 0.4452(3) 0.6240(3) 0.0360(13) Uani 1 1 d . U . . .
C7 C 0.3495(4) 0.3639(2) 0.5787(3) 0.0309(11) Uani 1 1 d . U . . .
C8 C -0.1468(4) 0.3651(3) 0.5796(3) 0.0324(12) Uani 1 1 d . U . . .
C10 C 0.1027(4) 0.4904(3) 0.6435(3) 0.0348(13) Uani 1 1 d . . . . .
C11 C 0.0670(5) 0.4806(3) 0.7105(3) 0.0452(14) Uani 1 1 d . U . . .
O1 O -0.4335(3) 0.5352(2) 0.6060(2) 0.0531(12) Uani 1 1 d . . . . .
C2 C -0.3099(4) 0.4425(3) 0.6237(3) 0.0322(12) Uani 1 1 d . U . . .
C3 C -0.3933(4) 0.4885(3) 0.6442(3) 0.0378(14) Uani 1 1 d . U . . .
C4 C -0.4339(4) 0.4803(3) 0.7108(3) 0.0354(12) Uani 1 1 d . U . . .
C0AA C -0.1596(8) 0.3615(5) 0.6466(5) 0.026(2) Uani 0.494(5) 1 d . U P A 1
H0AA H -0.114623 0.332593 0.677362 0.031 Uiso 0.494(5) 1 calc R . P A 1
C6 C -0.2414(9) 0.4016(6) 0.6702(6) 0.034(2) Uani 0.494(5) 1 d . U P A 1
H6 H -0.248060 0.399993 0.716436 0.040 Uiso 0.494(5) 1 calc R . P A 1
C3AA C 0.2644(11) 0.3989(6) 0.6682(6) 0.043(3) Uani 0.509(5) 1 d . U P B 1
H3AA H 0.257377 0.394344 0.714145 0.051 Uiso 0.509(5) 1 calc R . P B 1
C2AA C 0.3427(13) 0.3625(7) 0.6462(7) 0.052(3) Uani 0.509(5) 1 d . U P B 1
H2AA H 0.392449 0.336212 0.677567 0.062 Uiso 0.509(5) 1 calc R . P B 1
C15 C 0.2714(9) 0.4032(5) 0.5309(6) 0.039(3) Uani 0.509(5) 1 d . U P B 1
H15 H 0.273502 0.402505 0.483971 0.047 Uiso 0.509(5) 1 calc R . P B 1
C17 C -0.2247(9) 0.4013(5) 0.5288(5) 0.031(2) Uani 0.494(5) 1 d . U P A 1
H17 H -0.222688 0.400450 0.481793 0.037 Uiso 0.494(5) 1 calc R . P A 1
C19 C -0.3072(9) 0.4395(5) 0.5552(6) 0.035(3) Uani 0.494(5) 1 d . U P A 1
H19 H -0.361351 0.463199 0.523735 0.042 Uiso 0.494(5) 1 calc R . P A 1
C20 C 0.1953(10) 0.4411(5) 0.5525(5) 0.033(2) Uani 0.509(5) 1 d . U P B 1
H20 H 0.144245 0.465629 0.519936 0.040 Uiso 0.509(5) 1 calc R . P B 1
C3AB C 0.2006(10) 0.3830(6) 0.6424(6) 0.034(2) Uani 0.491(5) 1 d . U P B 2
H3AB H 0.152350 0.366225 0.669399 0.041 Uiso 0.491(5) 1 calc R . P B 2
C2AB C 0.2810(11) 0.3411(7) 0.6230(7) 0.040(3) Uani 0.491(5) 1 d . U P B 2
H2AB H 0.288786 0.298467 0.639573 0.048 Uiso 0.491(5) 1 calc R . P B 2
C15A C 0.3447(9) 0.4331(5) 0.5637(6) 0.032(2) Uani 0.491(5) 1 d . U P B 2
H15A H 0.396046 0.450610 0.539194 0.038 Uiso 0.491(5) 1 calc R . P B 2
C20A C 0.2670(9) 0.4741(6) 0.5845(5) 0.038(2) Uani 0.491(5) 1 d . U P B 2
H20A H 0.263950 0.518289 0.573609 0.046 Uiso 0.491(5) 1 calc R . P B 2
C0AB C -0.2189(9) 0.3423(5) 0.6211(5) 0.029(2) Uani 0.506(5) 1 d . U P A 2
H0AB H -0.213451 0.298730 0.634520 0.035 Uiso 0.506(5) 1 calc R . P A 2
C6A C -0.2974(11) 0.3810(6) 0.6432(6) 0.036(2) Uani 0.506(5) 1 d . U P A 2
H6A H -0.342142 0.363712 0.672032 0.044 Uiso 0.506(5) 1 calc R . P A 2
C17A C -0.1517(9) 0.4307(5) 0.5617(5) 0.034(2) Uani 0.506(5) 1 d . U P A 2
H17A H -0.102612 0.448112 0.535590 0.041 Uiso 0.506(5) 1 calc R . P A 2
C19A C -0.2326(8) 0.4699(5) 0.5839(6) 0.033(2) Uani 0.506(5) 1 d . U P A 2
H19A H -0.279469 0.489886 0.542733 0.040 Uiso 0.506(5) 1 calc R . P A 2
H19B H -0.190850 0.504924 0.611527 0.040 Uiso 0.506(5) 1 calc R . P A 2
C8AA C -0.5295(11) 0.4568(8) 0.8272(7) 0.041(3) Uani 0.494(5) 1 d . U P A 2
H8AA H -0.562888 0.449927 0.865130 0.049 Uiso 0.494(5) 1 calc R . P A 2
C7AA C -0.4574(9) 0.4121(5) 0.7330(6) 0.035(2) Uani 0.494(5) 1 d . U P A 2
H7AA H -0.441372 0.376192 0.707816 0.042 Uiso 0.494(5) 1 calc R . P A 2
C9 C -0.4628(11) 0.5263(6) 0.7462(7) 0.042(3) Uani 0.494(5) 1 d . U P A 2
H9 H -0.454112 0.568189 0.729851 0.051 Uiso 0.494(5) 1 calc R . P A 2
C12 C -0.5027(9) 0.4038(6) 0.7908(6) 0.041(3) Uani 0.494(5) 1 d . U P A 2
H12 H -0.515472 0.361894 0.805481 0.050 Uiso 0.494(5) 1 calc R . P A 2
C8AB C -0.5641(11) 0.5102(6) 0.7808(7) 0.044(3) Uani 0.506(5) 1 d . U P A -2
H8AB H -0.633585 0.528059 0.785475 0.052 Uiso 0.506(5) 1 calc R . P A -2
C9A C -0.5350(10) 0.5135(6) 0.7184(7) 0.047(3) Uani 0.506(5) 1 d . U P A -2
H9A H -0.579445 0.536614 0.681549 0.056 Uiso 0.506(5) 1 calc R . P A -2
C12A C -0.3939(12) 0.4555(7) 0.8308(6) 0.071(4) Uani 0.506(5) 1 d . U P A -2
H12A H -0.345746 0.436553 0.869279 0.085 Uiso 0.506(5) 1 calc R . P A -2
C7AB C -0.3615(11) 0.4563(7) 0.7693(6) 0.059(3) Uani 0.506(5) 1 d . U P A -2
H7AB H -0.289583 0.440571 0.766515 0.071 Uiso 0.506(5) 1 calc R . P A -2
C1 C -0.5071(12) 0.5224(7) 0.8080(8) 0.044(3) Uani 0.494(5) 1 d . U P A 2
H1 H -0.520207 0.558828 0.833319 0.053 Uiso 0.494(5) 1 calc R . P A 2
C9AA C -0.4941(14) 0.4813(9) 0.8380(9) 0.058(4) Uani 0.506(5) 1 d . U P A -2
H9AA H -0.515826 0.479719 0.880589 0.070 Uiso 0.506(5) 1 calc R . P A -2
C5AA C -0.026(2) 0.4584(9) 0.8305(13) 0.061(4) Uani 0.509(5) 1 d . U P B 1
H5AA H -0.048825 0.453825 0.872498 0.074 Uiso 0.509(5) 1 calc R . P B 1
C6AA C 0.0268(10) 0.5303(6) 0.7465(7) 0.041(3) Uani 0.509(5) 1 d . U P B 1
H6AA H 0.031496 0.573195 0.731987 0.049 Uiso 0.509(5) 1 calc R . P B 1
C4AA C 0.0467(10) 0.4116(6) 0.7365(6) 0.0463(19) Uani 0.509(5) 1 d . U P B 1
H4AA H 0.063668 0.374986 0.712697 0.056 Uiso 0.509(5) 1 calc R . P B 1
C1AA C 0.0022(10) 0.4048(7) 0.7965(7) 0.056(3) Uani 0.509(5) 1 d . U P B 1
H1AA H -0.008299 0.363350 0.813214 0.067 Uiso 0.509(5) 1 calc R . P B 1
C5AB C -0.0737(15) 0.5114(9) 0.7760(9) 0.072(4) Uani 0.491(5) 1 d . U P B -1
H5AB H -0.144993 0.528986 0.777373 0.086 Uiso 0.491(5) 1 calc R . P B -1
C6AB C -0.0306(13) 0.5125(7) 0.7164(7) 0.051(3) Uani 0.491(5) 1 d . U P B -1
H6AB H -0.070046 0.536142 0.678335 0.061 Uiso 0.491(5) 1 calc R . P B -1
C1AB C 0.1030(13) 0.4545(8) 0.8306(7) 0.072(4) Uani 0.491(5) 1 d . U P B -1
H1AB H 0.146358 0.433170 0.869165 0.086 Uiso 0.491(5) 1 calc R . P B -1
C4AB C 0.1437(10) 0.4592(6) 0.7684(7) 0.0463(19) Uani 0.491(5) 1 d . U P B -1
H4AB H 0.218709 0.448243 0.766885 0.056 Uiso 0.491(5) 1 calc R . P B -1
C0BA C -0.0194(11) 0.5179(7) 0.8026(7) 0.044(3) Uani 0.509(5) 1 d . U P B 1
H0BA H -0.048777 0.553027 0.823057 0.053 Uiso 0.509(5) 1 calc R . P B 1
C43 C -0.004(2) 0.4825(10) 0.8340(15) 0.061(4) Uani 0.491(5) 1 d . U P B -1
H43 H -0.028291 0.481405 0.875811 0.074 Uiso 0.491(5) 1 calc R . 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
O001 C00P 1.341(6) . ?
O002 C007 1.368(6) . ?
C007 C008 1.444(7) . ?
C007 C009 1.437(7) . ?
C008 C00S 1.374(8) . ?
C008 C00U 1.525(8) . ?
C009 C00F 1.449(7) . ?
C009 C00M 1.354(7) . ?
C00B C00J 1.423(8) . ?
C00B C00K 1.393(8) . ?
C00F N2 1.276(7) . ?
C00G C00M 1.378(7) . ?
C00G C00S 1.404(8) . ?
C00G C00V 1.558(8) . ?
C00J C00P 1.380(7) . ?
C00J C00T 1.555(7) . ?
C00K C00N 1.385(7) . ?
C00K C00R 1.519(8) . ?
C00L C00N 1.436(7) . ?
C00L C00O 1.473(7) . ?
C00L C00P 1.386(7) . ?
C00O N1 1.292(6) . ?
C00R C00Y 1.516(9) . ?
C00R C017 1.527(7) . ?
C00R C018 1.553(8) . ?
C00T C00X 1.541(9) . ?
C00T C013 1.527(8) . ?
C00T C016 1.541(8) . ?
C00U C00Z 1.542(8) . ?
C00U C010 1.547(9) . ?
C00U C012 1.538(9) . ?
C00V C011 1.522(8) . ?
C00V C014 1.533(8) . ?
C00V C015 1.547(8) . ?
N1 C7 1.429(6) . ?
N2 C8 1.412(6) . ?
O4 C10 1.195(6) . ?
C5 C10 1.503(7) . ?
C5 C3AA 1.454(12) . ?
C5 C20 1.425(11) . ?
C5 C3AB 1.325(12) . ?
C5 C20A 1.454(12) . ?
C7 C2AA 1.349(14) . ?
C7 C15 1.422(11) . ?
C7 C2AB 1.400(13) . ?
C7 C15A 1.448(11) . ?
C8 C0AA 1.361(11) . ?
C8 C17 1.418(11) . ?
C8 C0AB 1.389(12) . ?
C8 C17A 1.388(11) . ?
C10 C11 1.484(8) . ?
C11 C6AA 1.384(13) . ?
C11 C4AA 1.540(13) . ?
C11 C6AB 1.363(14) . ?
C11 C4AB 1.370(13) . ?
O1 C3 1.246(7) . ?
C2 C3 1.489(8) . ?
C2 C6 1.373(12) . ?
C2 C19 1.356(12) . ?
C2 C6A 1.317(12) . ?
C2 C19A 1.448(11) . ?
C3 C4 1.502(8) . ?
C4 C7AA 1.508(12) . ?
C4 C9 1.263(12) . ?
C4 C9A 1.421(12) . ?
C4 C7AB 1.372(13) . ?
C0AA C6 1.429(14) . ?
C3AA C2AA 1.340(17) . ?
C15 C20 1.334(14) . ?
C17 C19 1.441(14) . ?
C3AB C2AB 1.400(16) . ?
C15A C20A 1.377(14) . ?
C0AB C6A 1.369(14) . ?
C17A C19A 1.397(13) . ?
C8AA C12 1.375(18) . ?
C8AA C8AB 1.43(2) . ?
C8AA C12A 1.606(19) . ?
C8AA C1 1.44(2) . ?
C8AA C9AA 0.662(18) . ?
C7AA C12 1.371(14) . ?
C7AA C7AB 1.513(17) . ?
C9 C8AB 1.547(17) . ?
C9 C9A 0.952(14) . ?
C9 C7AB 1.868(17) . ?
C9 C1 1.430(18) . ?
C12 C12A 1.728(18) . ?
C12 C9AA 1.831(19) . ?
C8AB C9A 1.349(18) . ?
C8AB C1 0.808(14) . ?
C8AB C9AA 1.38(2) . ?
C9A C1 1.73(2) . ?
C12A C7AB 1.349(17) . ?
C12A C1 1.909(19) . ?
C12A C9AA 1.343(19) . ?
C1 C9AA 1.02(2) . ?
C5AA C1AA 1.36(2) . ?
C5AA C5AB 1.55(3) . ?
C5AA C1AB 1.54(3) . ?
C5AA C0BA 1.35(2) . ?
C5AA C43 0.55(3) . ?
C6AA C5AB 1.49(2) . ?
C6AA C6AB 0.882(15) . ?
C6AA C4AB 2.000(16) . ?
C6AA C0BA 1.360(18) . ?
C4AA C1AA 1.402(16) . ?
C4AA C1AB 2.028(19) . ?
C4AA C4AB 1.540(17) . ?
C1AA C1AB 1.61(2) . ?
C1AA C43 1.76(3) . ?
C5AB C6AB 1.38(2) . ?
C5AB C0BA 0.751(18) . ?
C5AB C43 1.39(3) . ?
C6AB C0BA 1.675(19) . ?
C1AB C4AB 1.415(18) . ?
C1AB C0BA 1.94(2) . ?
C1AB C43 1.42(3) . ?
C0BA C43 0.95(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 C007 C008 119.4(5) . . ?
O002 C007 C009 120.2(5) . . ?
C009 C007 C008 120.3(5) . . ?
C007 C008 C00U 120.1(5) . . ?
C00S C008 C007 114.2(5) . . ?
C00S C008 C00U 125.6(5) . . ?
C007 C009 C00F 119.3(5) . . ?
C00M C009 C007 119.9(5) . . ?
C00M C009 C00F 120.8(5) . . ?
C00K C00B C00J 123.7(5) . . ?
N2 C00F C009 125.2(5) . . ?
C00M C00G C00S 116.5(5) . . ?
C00M C00G C00V 122.2(5) . . ?
C00S C00G C00V 121.3(5) . . ?
C00B C00J C00T 118.5(5) . . ?
C00P C00J C00B 118.5(5) . . ?
C00P C00J C00T 123.0(5) . . ?
C00B C00K C00R 124.6(5) . . ?
C00N C00K C00B 116.4(5) . . ?
C00N C00K C00R 118.9(5) . . ?
C00N C00L C00O 116.4(5) . . ?
C00P C00L C00N 120.5(5) . . ?
C00P C00L C00O 123.1(5) . . ?
C009 C00M C00G 122.4(5) . . ?
C00K C00N C00L 121.2(5) . . ?
N1 C00O C00L 120.5(4) . . ?
O001 C00P C00J 120.0(5) . . ?
O001 C00P C00L 120.2(5) . . ?
C00J C00P C00L 119.8(5) . . ?
C00K C00R C017 110.8(5) . . ?
C00K C00R C018 110.4(5) . . ?
C00Y C00R C00K 110.6(5) . . ?
C00Y C00R C017 110.1(6) . . ?
C00Y C00R C018 105.8(5) . . ?
C017 C00R C018 109.0(5) . . ?
C008 C00S C00G 126.5(5) . . ?
C00X C00T C00J 110.2(5) . . ?
C013 C00T C00J 113.3(5) . . ?
C013 C00T C00X 109.5(5) . . ?
C013 C00T C016 106.5(5) . . ?
C016 C00T C00J 108.3(4) . . ?
C016 C00T C00X 108.9(5) . . ?
C008 C00U C00Z 111.4(5) . . ?
C008 C00U C010 110.1(5) . . ?
C008 C00U C012 111.0(5) . . ?
C00Z C00U C010 108.8(6) . . ?
C012 C00U C00Z 110.4(6) . . ?
C012 C00U C010 105.0(5) . . ?
C011 C00V C00G 113.8(5) . . ?
C011 C00V C014 108.6(5) . . ?
C011 C00V C015 109.4(5) . . ?
C014 C00V C00G 109.6(5) . . ?
C014 C00V C015 107.6(5) . . ?
C015 C00V C00G 107.7(4) . . ?
C00O N1 C7 119.6(4) . . ?
C00F N2 C8 120.9(5) . . ?
C3AA C5 C10 128.1(6) . . ?
C20 C5 C10 118.1(6) . . ?
C20 C5 C3AA 113.5(7) . . ?
C3AB C5 C10 123.6(7) . . ?
C3AB C5 C20A 120.1(8) . . ?
C20A C5 C10 116.2(6) . . ?
N1 C7 C15A 122.3(6) . . ?
C2AA C7 N1 115.8(7) . . ?
C2AA C7 C15 119.4(8) . . ?
C15 C7 N1 124.8(6) . . ?
C2AB C7 N1 120.0(7) . . ?
C2AB C7 C15A 116.8(8) . . ?
N2 C8 C17 120.4(6) . . ?
C0AA C8 N2 117.4(6) . . ?
C0AA C8 C17 121.1(7) . . ?
C0AB C8 N2 119.6(6) . . ?
C0AB C8 C17A 118.5(7) . . ?
C17A C8 N2 121.8(6) . . ?
O4 C10 C5 118.8(5) . . ?
O4 C10 C11 121.7(5) . . ?
C11 C10 C5 119.5(5) . . ?
C10 C11 C4AA 121.0(7) . . ?
C6AA C11 C10 123.6(7) . . ?
C6AA C11 C4AA 114.1(8) . . ?
C6AB C11 C10 115.3(8) . . ?
C6AB C11 C6AA 37.4(6) . . ?
C6AB C11 C4AA 102.3(8) . . ?
C6AB C11 C4AB 120.9(9) . . ?
C4AB C11 C10 120.8(7) . . ?
C4AB C11 C6AA 93.1(8) . . ?
C4AB C11 C4AA 63.6(7) . . ?
C6 C2 C3 122.9(6) . . ?
C19 C2 C3 117.3(6) . . ?
C19 C2 C6 119.6(8) . . ?
C6A C2 C3 124.6(7) . . ?
C6A C2 C19A 118.9(7) . . ?
C19A C2 C3 116.3(6) . . ?
O1 C3 C2 121.1(5) . . ?
O1 C3 C4 117.2(5) . . ?
C2 C3 C4 121.8(5) . . ?
C3 C4 C7AA 118.2(6) . . ?
C9 C4 C3 125.1(8) . . ?
C9 C4 C7AA 116.2(8) . . ?
C9 C4 C9A 41.0(7) . . ?
C9 C4 C7AB 90.2(8) . . ?
C9A C4 C3 118.7(7) . . ?
C9A C4 C7AA 101.4(7) . . ?
C7AB C4 C3 120.5(7) . . ?
C7AB C4 C7AA 63.2(8) . . ?
C7AB C4 C9A 118.6(9) . . ?
C8 C0AA C6 120.8(9) . . ?
C2 C6 C0AA 119.0(10) . . ?
C2AA C3AA C5 123.4(10) . . ?
C3AA C2AA C7 120.1(11) . . ?
C20 C15 C7 121.0(9) . . ?
C8 C17 C19 115.1(8) . . ?
C2 C19 C17 123.3(9) . . ?
C15 C20 C5 121.9(9) . . ?
C5 C3AB C2AB 123.2(11) . . ?
C3AB C2AB C7 119.6(11) . . ?
C20A C15A C7 122.4(10) . . ?
C15A C20A C5 117.2(10) . . ?
C6A C0AB C8 123.1(9) . . ?
C2 C6A C0AB 120.3(10) . . ?
C8 C17A C19A 118.1(9) . . ?
C17A C19A C2 120.8(9) . . ?
C12 C8AA C8AB 109.8(12) . . ?
C12 C8AA C12A 70.4(9) . . ?
C12 C8AA C1 121.5(13) . . ?
C8AB C8AA C12A 100.9(12) . . ?
C8AB C8AA C1 32.8(7) . . ?
C1 C8AA C12A 77.5(11) . . ?
C9AA C8AA C12 124(3) . . ?
C9AA C8AA C8AB 72(3) . . ?
C9AA C8AA C12A 55(2) . . ?
C9AA C8AA C1 40(2) . . ?
C4 C7AA C7AB 54.0(7) . . ?
C12 C7AA C4 119.1(10) . . ?
C12 C7AA C7AB 94.4(10) . . ?
C4 C9 C8AB 114.6(10) . . ?
C4 C9 C7AB 47.3(6) . . ?
C4 C9 C1 128.5(12) . . ?
C8AB C9 C7AB 104.9(10) . . ?
C9A C9 C4 78.4(11) . . ?
C9A C9 C8AB 59.8(12) . . ?
C9A C9 C7AB 112.7(13) . . ?
C9A C9 C1 91.0(14) . . ?
C1 C9 C8AB 31.2(6) . . ?
C1 C9 C7AB 95.1(10) . . ?
C8AA C12 C12A 61.1(8) . . ?
C8AA C12 C9AA 17.4(8) . . ?
C7AA C12 C8AA 120.8(12) . . ?
C7AA C12 C12A 84.8(9) . . ?
C7AA C12 C9AA 108.9(11) . . ?
C12A C12 C9AA 44.2(7) . . ?
C8AA C8AB C9 107.4(10) . . ?
C9A C8AB C8AA 121.6(12) . . ?
C9A C8AB C9 37.6(7) . . ?
C9A C8AB C9AA 122.2(12) . . ?
C1 C8AB C8AA 74.2(17) . . ?
C1 C8AB C9 66.4(15) . . ?
C1 C8AB C9A 103.9(19) . . ?
C1 C8AB C9AA 47.1(15) . . ?
C9AA C8AB C8AA 27.2(8) . . ?
C9AA C8AB C9 93.3(12) . . ?
C4 C9A C1 100.2(9) . . ?
C9 C9A C4 60.5(10) . . ?
C9 C9A C8AB 82.6(15) . . ?
C9 C9A C1 55.7(12) . . ?
C8AB C9A C4 117.7(12) . . ?
C8AB C9A C1 26.9(7) . . ?
C8AA C12A C12 48.6(7) . . ?
C8AA C12A C1 47.3(8) . . ?
C12 C12A C1 84.7(8) . . ?
C7AB C12A C8AA 116.3(12) . . ?
C7AB C12A C12 86.1(10) . . ?
C7AB C12A C1 96.1(11) . . ?
C9AA C12A C8AA 23.9(8) . . ?
C9AA C12A C12 72.0(10) . . ?
C9AA C12A C7AB 121.7(14) . . ?
C9AA C12A C1 30.8(10) . . ?
C4 C7AB C7AA 62.8(7) . . ?
C4 C7AB C9 42.5(6) . . ?
C7AA C7AB C9 87.7(8) . . ?
C12A C7AB C4 120.3(11) . . ?
C12A C7AB C7AA 94.6(12) . . ?
C12A C7AB C9 86.1(9) . . ?
C8AA C1 C9A 99.4(11) . . ?
C8AA C1 C12A 55.2(9) . . ?
C9 C1 C8AA 113.6(12) . . ?
C9 C1 C9A 33.4(6) . . ?
C9 C1 C12A 82.3(9) . . ?
C8AB C1 C8AA 73.0(16) . . ?
C8AB C1 C9 82.5(17) . . ?
C8AB C1 C9A 49.1(14) . . ?
C8AB C1 C12A 112.7(17) . . ?
C8AB C1 C9AA 97(2) . . ?
C9A C1 C12A 97.7(8) . . ?
C9AA C1 C8AA 24.5(12) . . ?
C9AA C1 C9 120.0(16) . . ?
C9AA C1 C9A 118.3(16) . . ?
C9AA C1 C12A 42.3(13) . . ?
C8AA C9AA C12 38.4(19) . . ?
C8AA C9AA C8AB 80(3) . . ?
C8AA C9AA C12A 101(2) . . ?
C8AA C9AA C1 116(3) . . ?
C8AB C9AA C12 90.0(11) . . ?
C12A C9AA C12 63.8(9) . . ?
C12A C9AA C8AB 118.6(15) . . ?
C1 C9AA C12 115.9(17) . . ?
C1 C9AA C8AB 35.4(11) . . ?
C1 C9AA C12A 107(2) . . ?
C1AA C5AA C5AB 108.5(19) . . ?
C1AA C5AA C1AB 66.9(14) . . ?
C1AB C5AA C5AB 104.9(15) . . ?
C0BA C5AA C1AA 119(2) . . ?
C0BA C5AA C5AB 29.0(8) . . ?
C0BA C5AA C1AB 84.4(14) . . ?
C43 C5AA C1AA 128(6) . . ?
C43 C5AA C5AB 63(5) . . ?
C43 C5AA C1AB 67(5) . . ?
C43 C5AA C0BA 35(5) . . ?
C11 C6AA C5AB 114.0(12) . . ?
C11 C6AA C4AB 43.2(5) . . ?
C5AB C6AA C4AB 108.1(10) . . ?
C6AB C6AA C11 70.0(12) . . ?
C6AB C6AA C5AB 65.2(14) . . ?
C6AB C6AA C4AB 104.4(14) . . ?
C6AB C6AA C0BA 94.3(15) . . ?
C0BA C6AA C11 121.6(12) . . ?
C0BA C6AA C5AB 30.0(7) . . ?
C0BA C6AA C4AB 94.4(10) . . ?
C11 C4AA C1AB 82.0(7) . . ?
C11 C4AA C4AB 52.8(6) . . ?
C1AA C4AA C11 119.1(10) . . ?
C1AA C4AA C1AB 52.1(8) . . ?
C1AA C4AA C4AB 96.2(11) . . ?
C4AB C4AA C1AB 44.2(7) . . ?
C5AA C1AA C4AA 120.8(15) . . ?
C5AA C1AA C1AB 61.7(13) . . ?
C5AA C1AA C43 14.3(16) . . ?
C4AA C1AA C1AB 84.4(10) . . ?
C4AA C1AA C43 108.7(12) . . ?
C1AB C1AA C43 49.4(11) . . ?
C6AA C5AB C5AA 104.1(15) . . ?
C6AB C5AB C5AA 116.7(16) . . ?
C6AB C5AB C6AA 35.4(7) . . ?
C6AB C5AB C43 115.9(17) . . ?
C0BA C5AB C5AA 61(2) . . ?
C0BA C5AB C6AA 65.1(19) . . ?
C0BA C5AB C6AB 99(2) . . ?
C0BA C5AB C43 39.8(18) . . ?
C43 C5AB C5AA 20.9(15) . . ?
C43 C5AB C6AA 92.3(16) . . ?
C11 C6AB C5AB 123.3(13) . . ?
C11 C6AB C0BA 103.7(10) . . ?
C6AA C6AB C11 72.6(13) . . ?
C6AA C6AB C5AB 79.3(16) . . ?
C6AA C6AB C0BA 54.1(13) . . ?
C5AB C6AB C0BA 26.3(8) . . ?
C5AA C1AB C4AA 83.6(12) . . ?
C5AA C1AB C1AA 51.3(10) . . ?
C5AA C1AB C0BA 43.6(9) . . ?
C1AA C1AB C4AA 43.5(7) . . ?
C1AA C1AB C0BA 81.7(9) . . ?
C4AB C1AB C5AA 121.8(15) . . ?
C4AB C1AB C4AA 49.3(8) . . ?
C4AB C1AB C1AA 92.8(11) . . ?
C4AB C1AB C0BA 95.1(10) . . ?
C0BA C1AB C4AA 87.2(8) . . ?
C43 C1AB C5AA 21.1(12) . . ?
C43 C1AB C4AA 95.4(14) . . ?
C43 C1AB C1AA 71.0(13) . . ?
C43 C1AB C4AB 119.8(16) . . ?
C43 C1AB C0BA 27.3(10) . . ?
C11 C4AB C6AA 43.7(6) . . ?
C11 C4AB C4AA 63.6(7) . . ?
C11 C4AB C1AB 116.5(11) . . ?
C4AA C4AB C6AA 86.8(8) . . ?
C1AB C4AB C6AA 83.1(9) . . ?
C1AB C4AB C4AA 86.6(11) . . ?
C5AA C0BA C6AA 124.7(16) . . ?
C5AA C0BA C6AB 110.8(14) . . ?
C5AA C0BA C1AB 52.0(13) . . ?
C6AA C0BA C6AB 31.7(7) . . ?
C6AA C0BA C1AB 86.7(10) . . ?
C5AB C0BA C5AA 90(2) . . ?
C5AB C0BA C6AA 85(2) . . ?
C5AB C0BA C6AB 54.4(18) . . ?
C5AB C0BA C1AB 124(2) . . ?
C5AB C0BA C43 110(3) . . ?
C6AB C0BA C1AB 97.6(9) . . ?
C43 C0BA C5AA 20(3) . . ?
C43 C0BA C6AA 128(2) . . ?
C43 C0BA C6AB 125(2) . . ?
C43 C0BA C1AB 43.4(18) . . ?
C5AA C43 C1AA 38(4) . . ?
C5AA C43 C5AB 96(6) . . ?
C5AA C43 C1AB 92(5) . . ?
C5AA C43 C0BA 126(7) . . ?
C5AB C43 C1AA 96.6(18) . . ?
C5AB C43 C1AB 121(2) . . ?
C1AB C43 C1AA 59.6(11) . . ?
C0BA C43 C1AA 116(2) . . ?
C0BA C43 C5AB 30.6(14) . . ?
C0BA C43 C1AB 109(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_-60degC
_database_code_depnum_ccdc_archive 'CCDC 1959791'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_-60degC             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 31% Check
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_-60degC             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       14 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9648(11)
_cell_length_b                   20.5178(18)
_cell_length_c                   19.690(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.445(7)
_cell_angle_gamma                90
_cell_volume                     4720.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24279
_cell_measurement_temperature    213.15
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.6785
_exptl_absorpt_correction_T_min  0.2740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40172
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3312
_reflns_number_total             10642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         10642
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.2466
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.3094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C00E \\sim C10 \\sim C1 \\sim C008 \\sim C7 \\sim C15: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C10A \\sim C1A \\sim C008 \\sim C7A \\sim C15A \\sim C00E: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C12 \\sim C2 \\sim C00N \\sim C8 \\sim C17 \\sim C00D: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C12A \\sim C2A \\sim C00N \\sim C8A \\sim C17A \\sim C00D: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C0AA \\sim C1AA \\sim C18 \\sim C8AA \\sim C5 \\sim C2AA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C3AA \\sim C9 \\sim C4 \\sim C9AA \\sim C14 \\sim C4AA: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C7AA \\sim C3 \\sim C0BA \\sim C13 \\sim C6AA \\sim C0AA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C00E, C10, C1, C008, C7, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10A, C1A, C008, C7A, C15A, C00E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C2, C00N, C8, C17, C00D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12A, C2A, C00N, C8A, C17A, C00D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0AA, C2AA, C5, C8AA, C18, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3AA, C9, C4, C9AA, C14, C4AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0AA, C6AA, C13, C0BA, C3, C7AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C009, C00K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00B, C00M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C7A)=Sof(H7A)=Sof(C15A)=Sof(H15A)=Sof(C1A)=Sof(H1A)=Sof(C10A)=Sof(H10A)=
 Sof(C9AA)=Sof(H9AA)=Sof(C4)=Sof(H4)=Sof(C4AA)=Sof(H4AA)=Sof(C9)=Sof(H9)=
 Sof(C14)=Sof(H14)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C7)=Sof(H7)=Sof(C10)=Sof(H10)=Sof(C15)=Sof(H15)=Sof(C6)=
 Sof(H6)=Sof(C11)=Sof(H11)=Sof(C16)=Sof(H16)=Sof(C5AA)=Sof(H5AA)=Sof(C1BA)=
 Sof(H1BA)=FVAR(1)
 Sof(C12A)=Sof(H12A)=Sof(C2A)=Sof(H2A)=Sof(C8A)=Sof(H8A)=Sof(C17A)=Sof(H17A)=
 Sof(C3)=Sof(H3)=Sof(C6AA)=Sof(H6AA)=Sof(C7AA)=Sof(H7AA)=Sof(C13)=Sof(H13)=
 Sof(C0BA)=Sof(H0BA)=1-FVAR(2)
 Sof(C2)=Sof(H2)=Sof(C8)=Sof(H8)=Sof(C12)=Sof(H12)=Sof(C17)=Sof(H17)=Sof(C8AA)=
 Sof(H8AA)=Sof(C5)=Sof(H5)=Sof(C2AA)=Sof(H2AA)=Sof(C1AA)=Sof(H1AA)=Sof(C18)=
 Sof(H18)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C00B(H00J), C00C(H00C), C00F(H00F), C00I(H00I), C00O(H00O), C00Q(H00Q),
 C1(H1), C2(H2), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15), C17(H17),
 C7A(H7A), C15A(H15A), C1A(H1A), C10A(H10A), C12A(H12A), C2A(H2A), C8A(H8A),
 C17A(H17A), C8AA(H8AA), C9AA(H9AA), C3(H3), C4(H4), C5(H5), C6(H6), C4AA(H4AA),
  C6AA(H6AA), C9(H9), C2AA(H2AA), C11(H11), C7AA(H7AA), C13(H13), C14(H14),
 C1AA(H1AA), C16(H16), C5AA(H5AA), C18(H18), C0BA(H0BA), C1BA(H1BA)
5.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00D), C00Y(H00K,H00L,H00M), C00Z(H00E,H00G,H00H), C010(H01A,
 H01B,H01C), C011(H01M,H01N,H01O), C012(H01P,H01Q,H01R), C013(H01D,H01E,H01F),
 C014(H01S,H01T,H01U), C015(H01G,H01H,H01I), C016(H01J,H01K,H01L), C017(H01V,
 H01W,H01X), C018(H01Y,H,HA)
5.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 1.3205(3) 0.22325(16) 0.58187(17) 0.0609(10) Uani 1 1 d . . . . .
H001 H 1.277459 0.251744 0.590380 0.091 Uiso 1 1 calc GR . . . .
O002 O 0.8211(3) 0.22306(16) 0.58176(15) 0.0585(9) Uani 1 1 d . . . . .
H002 H 0.778900 0.251740 0.590850 0.088 Uiso 1 1 calc GR . . . .
O003 O 0.3172(3) 0.53539(16) 0.60575(17) 0.0686(11) Uani 1 1 d . . . . .
N004 N 0.6827(3) 0.32274(17) 0.55977(17) 0.0499(10) Uani 1 1 d . . . . .
O005 O 0.8181(3) 0.53468(15) 0.60623(19) 0.0735(12) Uani 1 1 d . . . . .
N006 N 1.1828(3) 0.32182(16) 0.55969(18) 0.0452(9) Uani 1 1 d . . . . .
C007 C 0.8016(4) 0.2916(2) 0.4817(2) 0.0483(12) Uani 1 1 d . . . . .
C008 C 1.1013(4) 0.3644(2) 0.5800(2) 0.0478(12) Uani 1 1 d . U . . .
C009 C 0.9316(4) 0.1975(2) 0.4969(2) 0.0483(12) Uani 1 1 d . U . . .
C00A C 1.4102(4) 0.2664(2) 0.3934(2) 0.0499(13) Uani 1 1 d . . . . .
C00B C 0.8319(4) 0.3053(2) 0.4176(2) 0.0492(12) Uani 1 1 d . U . . .
H00J H 0.800036 0.341431 0.392041 0.059 Uiso 1 1 calc R . . . .
C00C C 1.2209(4) 0.3333(2) 0.5044(2) 0.0468(12) Uani 1 1 d . . . . .
H00C H 1.195623 0.370416 0.478434 0.056 Uiso 1 1 calc R . . . .
C00D C 0.4399(4) 0.4435(2) 0.6236(2) 0.0487(12) Uani 1 1 d . U . . .
C00E C 0.9401(4) 0.4444(2) 0.6233(2) 0.0462(11) Uani 1 1 d . U . . .
C00F C 1.4576(4) 0.2131(2) 0.4345(2) 0.0535(13) Uani 1 1 d . . . . .
H00F H 1.510296 0.187111 0.418648 0.064 Uiso 1 1 calc R . . . .
C00G C 0.3568(4) 0.4895(2) 0.6439(2) 0.0539(13) Uani 1 1 d . . . . .
C00H C 0.8541(4) 0.4888(2) 0.6440(2) 0.0471(12) Uani 1 1 d . . . . .
C00I C 1.3324(4) 0.3044(2) 0.4188(2) 0.0520(13) Uani 1 1 d . . . . .
H00I H 1.299771 0.340338 0.393315 0.062 Uiso 1 1 calc R . . . .
C00K C 0.8500(4) 0.2367(2) 0.5203(2) 0.0492(12) Uani 1 1 d . U . . .
C00L C 1.3508(4) 0.23690(19) 0.5212(2) 0.0450(11) Uani 1 1 d . . . . .
C00M C 0.9072(4) 0.2666(2) 0.3920(2) 0.0492(12) Uani 1 1 d . U . . .
C00N C 0.6013(4) 0.3649(2) 0.5786(2) 0.0457(11) Uani 1 1 d . U . . .
C00O C 0.7180(4) 0.3320(2) 0.5040(2) 0.0511(13) Uani 1 1 d . . . . .
H00O H 0.687925 0.367012 0.475941 0.061 Uiso 1 1 calc R . . . .
C00P C 0.9376(4) 0.2822(3) 0.3217(2) 0.0547(13) Uani 1 1 d . . . . .
C00Q C 0.9561(4) 0.2143(2) 0.4327(2) 0.0517(12) Uani 1 1 d . . . . .
H00Q H 1.008689 0.188743 0.416146 0.062 Uiso 1 1 calc R . . . .
C00R C 1.4366(5) 0.2814(3) 0.3213(3) 0.0638(15) Uani 1 1 d . . . . .
C00S C 1.4302(4) 0.1971(2) 0.4980(2) 0.0494(12) Uani 1 1 d . . . . .
C00T C 0.9860(4) 0.1369(2) 0.5394(3) 0.0557(13) Uani 1 1 d . . . . .
C00U C 1.3022(4) 0.2903(2) 0.48086(19) 0.0437(11) Uani 1 1 d . . . . .
C00V C 1.4866(5) 0.1385(2) 0.5408(3) 0.0664(15) Uani 1 1 d . . . . .
C00X C 1.4896(5) 0.3493(3) 0.3237(2) 0.0773(18) Uani 1 1 d . . . . .
H00A H 1.434650 0.381234 0.330868 0.116 Uiso 1 1 calc GR . . . .
H00B H 1.511675 0.357950 0.280445 0.116 Uiso 1 1 calc GR . . . .
H00D H 1.555836 0.351476 0.361107 0.116 Uiso 1 1 calc GR . . . .
C00Y C 1.0499(5) 0.1582(2) 0.6122(3) 0.0710(16) Uani 1 1 d . . . . .
H00K H 1.110383 0.187700 0.608010 0.107 Uiso 1 1 calc GR . . . .
H00L H 1.081640 0.120661 0.638422 0.107 Uiso 1 1 calc GR . . . .
H00M H 0.997578 0.179701 0.635536 0.107 Uiso 1 1 calc GR . . . .
C00Z C 1.5504(5) 0.1600(3) 0.6141(3) 0.0798(18) Uani 1 1 d . . . . .
H00E H 1.606692 0.192228 0.610073 0.120 Uiso 1 1 calc GR . . . .
H00G H 1.587498 0.122932 0.639104 0.120 Uiso 1 1 calc GR . . . .
H00H H 1.496699 0.178073 0.638814 0.120 Uiso 1 1 calc GR . . . .
C010 C 1.3936(4) 0.0873(2) 0.5452(3) 0.0793(17) Uani 1 1 d . . . . .
H01A H 1.338853 0.105765 0.568875 0.119 Uiso 1 1 calc GR . . . .
H01B H 1.428641 0.049842 0.570405 0.119 Uiso 1 1 calc GR . . . .
H01C H 1.355623 0.074414 0.499150 0.119 Uiso 1 1 calc GR . . . .
C011 C 1.0736(5) 0.1033(3) 0.5043(3) 0.0846(19) Uani 1 1 d . . . . .
H01M H 1.036472 0.089474 0.458368 0.127 Uiso 1 1 calc GR . . . .
H01N H 1.105315 0.066110 0.531239 0.127 Uiso 1 1 calc GR . . . .
H01O H 1.133841 0.133384 0.501239 0.127 Uiso 1 1 calc GR . . . .
C012 C 0.9909(5) 0.3498(3) 0.3213(3) 0.0803(18) Uani 1 1 d . . . . .
H01P H 0.943040 0.381412 0.337044 0.120 Uiso 1 1 calc GR . . . .
H01Q H 0.997872 0.360388 0.274939 0.120 Uiso 1 1 calc GR . . . .
H01R H 1.065316 0.349978 0.351740 0.120 Uiso 1 1 calc GR . . . .
C013 C 1.5247(5) 0.2332(3) 0.3032(3) 0.0818(19) Uani 1 1 d . . . . .
H01D H 1.594632 0.235864 0.337778 0.123 Uiso 1 1 calc GR . . . .
H01E H 1.539413 0.244037 0.258486 0.123 Uiso 1 1 calc GR . . . .
H01F H 1.494866 0.189674 0.301960 0.123 Uiso 1 1 calc GR . . . .
C014 C 0.8271(5) 0.2816(3) 0.2646(2) 0.0860(19) Uani 1 1 d . . . . .
H01S H 0.794581 0.238613 0.260840 0.129 Uiso 1 1 calc GR . . . .
H01T H 0.844586 0.293767 0.220962 0.129 Uiso 1 1 calc GR . . . .
H01U H 0.773250 0.311978 0.276328 0.129 Uiso 1 1 calc GR . . . .
C015 C 1.3273(5) 0.2779(4) 0.2653(3) 0.107(3) Uani 1 1 d . . . . .
H01G H 1.296298 0.234619 0.263755 0.161 Uiso 1 1 calc GR . . . .
H01H H 1.344078 0.288353 0.221022 0.161 Uiso 1 1 calc GR . . . .
H01I H 1.272607 0.308422 0.275718 0.161 Uiso 1 1 calc GR . . . .
C016 C 1.5729(5) 0.1041(3) 0.5063(3) 0.0834(18) Uani 1 1 d . . . . .
H01J H 1.534316 0.087156 0.461988 0.125 Uiso 1 1 calc GR . . . .
H01K H 1.608061 0.068956 0.535398 0.125 Uiso 1 1 calc GR . . . .
H01L H 1.630541 0.134583 0.499815 0.125 Uiso 1 1 calc GR . . . .
C017 C 1.0236(5) 0.2331(3) 0.3033(3) 0.088(2) Uani 1 1 d . . . . .
H01V H 1.093255 0.234419 0.338246 0.133 Uiso 1 1 calc GR . . . .
H01W H 1.039492 0.244110 0.258961 0.133 Uiso 1 1 calc GR . . . .
H01X H 0.991702 0.189980 0.301212 0.133 Uiso 1 1 calc GR . . . .
C018 C 0.8926(5) 0.0878(2) 0.5468(3) 0.087(2) Uani 1 1 d . . . . .
H01Y H 0.841519 0.107478 0.572376 0.131 Uiso 1 1 calc GR . . . .
H H 0.927345 0.049957 0.571259 0.131 Uiso 1 1 calc GR . . . .
HA H 0.850520 0.075338 0.501522 0.131 Uiso 1 1 calc GR . . . .
C1 C 1.0267(11) 0.3417(5) 0.6225(6) 0.059(3) Uani 0.506(5) 1 d . U P A 2
H1 H 1.029464 0.298478 0.636971 0.071 Uiso 0.506(5) 1 calc R . P A 2
C2 C 0.5330(9) 0.3423(4) 0.6215(4) 0.043(2) Uani 0.503(5) 1 d . U P B -1
H2 H 0.540840 0.299062 0.635919 0.051 Uiso 0.503(5) 1 calc R . P B -1
C7 C 1.0962(9) 0.4317(4) 0.5618(4) 0.047(2) Uani 0.506(5) 1 d . U P A 2
H7 H 1.144078 0.448310 0.534534 0.057 Uiso 0.506(5) 1 calc R . P A 2
C8 C 0.5969(8) 0.4323(5) 0.5632(5) 0.052(2) Uani 0.503(5) 1 d . U P B -1
H8 H 0.647756 0.450154 0.538565 0.063 Uiso 0.503(5) 1 calc R . P B -1
C10 C 0.9525(9) 0.3834(5) 0.6412(6) 0.049(3) Uani 0.506(5) 1 d . U P A 2
H10 H 0.905917 0.367263 0.669524 0.058 Uiso 0.506(5) 1 calc R . P A 2
C12 C 0.4531(10) 0.3808(4) 0.6442(4) 0.045(2) Uani 0.503(5) 1 d . U P B -1
H12 H 0.409072 0.363525 0.673440 0.054 Uiso 0.503(5) 1 calc R . P B -1
C15 C 1.0207(9) 0.4719(4) 0.5845(5) 0.054(3) Uani 0.506(5) 1 d . U P A 2
H15 H 1.020459 0.516387 0.575364 0.065 Uiso 0.506(5) 1 calc R . P A 2
C17 C 0.5163(8) 0.4723(5) 0.5848(5) 0.048(2) Uani 0.503(5) 1 d . U P B -1
H17 H 0.512132 0.516539 0.574226 0.057 Uiso 0.503(5) 1 calc R . P B -1
C7A C 1.0911(11) 0.3610(5) 0.6446(6) 0.057(3) Uani 0.494(5) 1 d . U P A -2
H7A H 1.138161 0.332788 0.674902 0.069 Uiso 0.494(5) 1 calc R . P A -2
C15A C 1.0100(12) 0.3994(6) 0.6695(6) 0.062(4) Uani 0.494(5) 1 d . U P A -2
H15A H 1.002323 0.395480 0.715271 0.074 Uiso 0.494(5) 1 calc R . P A -2
C1A C 1.0253(8) 0.4009(4) 0.5302(5) 0.048(2) Uani 0.494(5) 1 d . U P A -2
H1A H 1.027584 0.399110 0.483368 0.058 Uiso 0.494(5) 1 calc R . P A -2
C10A C 0.9458(8) 0.4403(3) 0.5537(4) 0.038(2) Uani 0.494(5) 1 d . U P A -2
H10A H 0.894505 0.464700 0.521371 0.046 Uiso 0.494(5) 1 calc R . P A -2
C12A C 0.5133(8) 0.4010(5) 0.6699(5) 0.042(2) Uani 0.497(5) 1 d . U P B 1
H12A H 0.508400 0.399298 0.716314 0.050 Uiso 0.497(5) 1 calc R . P B 1
C2A C 0.5897(9) 0.3633(5) 0.6475(5) 0.048(2) Uani 0.497(5) 1 d . U P B 1
H2A H 0.636020 0.335414 0.678750 0.058 Uiso 0.497(5) 1 calc R . P B 1
C8A C 0.5217(8) 0.4035(5) 0.5308(4) 0.057(3) Uani 0.497(5) 1 d . U P B 1
H8A H 0.522731 0.403305 0.483740 0.068 Uiso 0.497(5) 1 calc R . P B 1
C17A C 0.4455(10) 0.4399(5) 0.5545(5) 0.061(3) Uani 0.497(5) 1 d . U P B 1
H17A H 0.393408 0.464183 0.522482 0.073 Uiso 0.497(5) 1 calc R . P B 1
C0AA C 0.3165(4) 0.4806(2) 0.7106(2) 0.0512(12) Uani 1 1 d . U . . .
C3AA C 0.8169(5) 0.4805(3) 0.7112(3) 0.0578(13) Uani 1 1 d . U . . .
C8AA C 0.247(2) 0.4833(10) 0.8314(13) 0.087(7) Uani 0.503(5) 1 d . U P B -1
H8AA H 0.222530 0.481061 0.872958 0.105 Uiso 0.503(5) 1 calc R . P B -1
C9AA C 0.7205(12) 0.4564(8) 0.8276(8) 0.062(3) Uani 0.494(5) 1 d . U P A -2
H9AA H 0.690576 0.449432 0.866842 0.074 Uiso 0.494(5) 1 calc R . P A -2
C3 C 0.2388(13) 0.5193(9) 0.8042(7) 0.066(4) Uani 0.497(5) 1 d . U P B 1
H3 H 0.214922 0.555726 0.825261 0.079 Uiso 0.497(5) 1 calc R . P B 1
C4 C 0.7373(14) 0.5211(8) 0.8042(8) 0.065(4) Uani 0.494(5) 1 d . U P A -2
H4 H 0.716754 0.557494 0.826939 0.078 Uiso 0.494(5) 1 calc R . P A -2
C5 C 0.1839(14) 0.5112(8) 0.7799(7) 0.076(4) Uani 0.503(5) 1 d . U P B -1
H5 H 0.116237 0.530964 0.784977 0.091 Uiso 0.503(5) 1 calc R . P B -1
C6 C 0.6792(14) 0.5101(8) 0.7771(9) 0.085(5) Uani 0.506(5) 1 d . . P A 2
H6 H 0.605822 0.524312 0.778291 0.102 Uiso 0.506(5) 1 calc R . P A 2
C4AA C 0.7977(8) 0.4123(5) 0.7342(5) 0.056(3) Uani 0.494(5) 1 d . U P A -2
H4AA H 0.817498 0.375859 0.711224 0.067 Uiso 0.494(5) 1 calc R . P A -2
C6AA C 0.2904(8) 0.4118(4) 0.7343(4) 0.052(3) Uani 0.497(5) 1 d . U P B 1
H6AA H 0.302192 0.376072 0.707712 0.063 Uiso 0.497(5) 1 calc R . P B 1
C9 C 0.7834(13) 0.5273(7) 0.7488(7) 0.071(4) Uani 0.494(5) 1 d . U P A -2
H9 H 0.793378 0.569723 0.734704 0.085 Uiso 0.494(5) 1 calc R . P A -2
C2AA C 0.2139(9) 0.5125(4) 0.7170(5) 0.050(2) Uani 0.503(5) 1 d . U P B -1
H2AA H 0.168416 0.533724 0.679256 0.059 Uiso 0.503(5) 1 calc R . P B -1
C11 C 0.7242(14) 0.5138(7) 0.7164(7) 0.083(5) Uani 0.506(5) 1 d . . P A 2
H11 H 0.688242 0.539992 0.679640 0.100 Uiso 0.506(5) 1 calc R . P A 2
C7AA C 0.2825(9) 0.5282(5) 0.7465(5) 0.052(3) Uani 0.497(5) 1 d . U P B 1
H7AA H 0.288881 0.570727 0.731423 0.062 Uiso 0.497(5) 1 calc R . P B 1
C13 C 0.2500(9) 0.4019(5) 0.7939(5) 0.065(3) Uani 0.497(5) 1 d . U P B 1
H13 H 0.237033 0.360075 0.808597 0.078 Uiso 0.497(5) 1 calc R . P B 1
C14 C 0.7487(9) 0.4068(6) 0.7917(6) 0.067(3) Uani 0.494(5) 1 d . U P A -2
H14 H 0.734519 0.365071 0.806161 0.080 Uiso 0.494(5) 1 calc R . P A -2
C1AA C 0.3896(9) 0.4583(5) 0.7687(5) 0.064(3) Uani 0.503(5) 1 d . U P B -1
H1AA H 0.463255 0.445184 0.766770 0.077 Uiso 0.503(5) 1 calc R . P B -1
C16 C 0.8949(11) 0.4590(5) 0.7684(5) 0.083(4) Uani 0.506(5) 1 d . . P A 2
H16 H 0.968826 0.446980 0.765744 0.100 Uiso 0.506(5) 1 calc R . P A 2
C5AA C 0.8570(14) 0.4562(6) 0.8315(5) 0.097(5) Uani 0.506(5) 1 d . . P A 2
H5AA H 0.901741 0.435920 0.870215 0.116 Uiso 0.506(5) 1 calc R . P A 2
C18 C 0.3544(11) 0.4553(6) 0.8286(6) 0.092(4) Uani 0.503(5) 1 d . U P B -1
H18 H 0.399240 0.435408 0.867477 0.110 Uiso 0.503(5) 1 calc R . P B -1
C0BA C 0.228(2) 0.4587(9) 0.8331(11) 0.070(4) Uani 0.497(5) 1 d . U P B 1
H0BA H 0.207754 0.454549 0.875839 0.083 Uiso 0.497(5) 1 calc R . P B 1
C1BA C 0.7537(19) 0.4835(7) 0.8354(9) 0.084(6) Uani 0.506(5) 1 d . . P A 2
H1BA H 0.732446 0.484437 0.878149 0.100 Uiso 0.506(5) 1 calc R . P A 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
O001 C00L 1.350(5) . ?
O002 C00K 1.358(5) . ?
O003 C00G 1.234(5) . ?
N004 C00N 1.411(5) . ?
N004 C00O 1.273(5) . ?
O005 C00H 1.220(5) . ?
N006 C008 1.429(5) . ?
N006 C00C 1.290(5) . ?
C007 C00B 1.414(6) . ?
C007 C00K 1.411(6) . ?
C007 C00O 1.438(6) . ?
C008 C1 1.427(12) . ?
C008 C7 1.424(8) . ?
C008 C7A 1.305(11) . ?
C008 C1A 1.401(10) . ?
C009 C00K 1.417(6) . ?
C009 C00Q 1.401(6) . ?
C009 C00T 1.561(6) . ?
C00A C00F 1.406(6) . ?
C00A C00I 1.388(6) . ?
C00A C00R 1.549(6) . ?
C00B C00M 1.375(6) . ?
C00C C00U 1.461(6) . ?
C00D C00G 1.487(6) . ?
C00D C12 1.347(10) . ?
C00D C17 1.439(10) . ?
C00D C12A 1.419(10) . ?
C00D C17A 1.380(9) . ?
C00E C00H 1.495(6) . ?
C00E C10 1.301(11) . ?
C00E C15 1.466(10) . ?
C00E C15A 1.431(12) . ?
C00E C10A 1.388(8) . ?
C00F C00S 1.399(6) . ?
C00G C0AA 1.504(6) . ?
C00H C3AA 1.495(6) . ?
C00I C00U 1.377(6) . ?
C00L C00S 1.401(6) . ?
C00L C00U 1.404(5) . ?
C00M C00P 1.538(6) . ?
C00M C00Q 1.391(6) . ?
C00N C2 1.376(10) . ?
C00N C8 1.415(10) . ?
C00N C2A 1.393(9) . ?
C00N C8A 1.426(10) . ?
C00P C012 1.527(7) . ?
C00P C014 1.540(6) . ?
C00P C017 1.539(7) . ?
C00R C00X 1.528(7) . ?
C00R C013 1.543(7) . ?
C00R C015 1.520(7) . ?
C00S C00V 1.538(6) . ?
C00T C00Y 1.535(7) . ?
C00T C011 1.538(6) . ?
C00T C018 1.534(6) . ?
C00V C00Z 1.545(7) . ?
C00V C010 1.546(6) . ?
C00V C016 1.525(7) . ?
C1 C10 1.340(14) . ?
C1 C7A 0.893(14) . ?
C1 C15A 1.542(16) . ?
C2 C12 1.387(12) . ?
C2 C12A 1.584(12) . ?
C2 C2A 0.871(10) . ?
C7 C15 1.367(12) . ?
C7 C1A 1.130(11) . ?
C7 C10A 1.781(13) . ?
C8 C17 1.401(12) . ?
C8 C8A 1.148(12) . ?
C8 C17A 1.789(13) . ?
C10 C7A 1.708(16) . ?
C10 C15A 0.852(13) . ?
C12 C12A 0.888(10) . ?
C12 C2A 1.661(14) . ?
C15 C1A 1.814(11) . ?
C15 C10A 1.165(11) . ?
C17 C8A 1.776(14) . ?
C17 C17A 1.139(12) . ?
C7A C15A 1.417(15) . ?
C1A C10A 1.401(11) . ?
C12A C2A 1.342(12) . ?
C8A C17A 1.337(12) . ?
C0AA C6AA 1.540(10) . ?
C0AA C2AA 1.421(11) . ?
C0AA C7AA 1.320(9) . ?
C0AA C1AA 1.361(10) . ?
C3AA C4AA 1.503(10) . ?
C3AA C9 1.326(15) . ?
C3AA C11 1.325(15) . ?
C3AA C16 1.371(12) . ?
C8AA C3 0.90(2) . ?
C8AA C5 1.27(3) . ?
C8AA C7AA 2.03(2) . ?
C8AA C13 1.83(2) . ?
C8AA C18 1.42(3) . ?
C8AA C0BA 0.56(3) . ?
C9AA C4 1.43(2) . ?
C9AA C6 1.50(2) . ?
C9AA C14 1.322(18) . ?
C9AA C5AA 1.62(2) . ?
C9AA C1BA 0.683(17) . ?
C3 C5 0.744(17) . ?
C3 C2AA 1.683(16) . ?
C3 C7AA 1.360(17) . ?
C3 C18 1.891(19) . ?
C3 C0BA 1.38(3) . ?
C4 C6 0.811(17) . ?
C4 C9 1.33(2) . ?
C4 C11 1.71(2) . ?
C4 C5AA 1.95(2) . ?
C4 C1BA 0.98(2) . ?
C5 C2AA 1.361(17) . ?
C5 C7AA 1.510(19) . ?
C5 C0BA 1.52(3) . ?
C6 C9 1.51(2) . ?
C6 C11 1.41(2) . ?
C6 C1BA 1.40(3) . ?
C4AA C14 1.387(12) . ?
C4AA C16 1.546(15) . ?
C6AA C13 1.377(12) . ?
C6AA C1AA 1.559(13) . ?
C9 C11 0.889(17) . ?
C9 C16 1.916(19) . ?
C9 C1BA 2.02(2) . ?
C2AA C7AA 0.954(11) . ?
C7AA C1AA 1.911(14) . ?
C13 C18 1.692(17) . ?
C13 C0BA 1.45(2) . ?
C14 C5AA 1.698(17) . ?
C14 C1BA 1.789(17) . ?
C1AA C18 1.335(13) . ?
C16 C5AA 1.413(15) . ?
C5AA C1BA 1.37(2) . ?
C18 C0BA 1.53(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00O N004 C00N 120.8(4) . . ?
C00C N006 C008 120.7(4) . . ?
C00B C007 C00O 119.1(4) . . ?
C00K C007 C00B 119.0(4) . . ?
C00K C007 C00O 121.8(4) . . ?
C1 C008 N006 121.0(6) . . ?
C7 C008 N006 121.2(5) . . ?
C7 C008 C1 117.8(7) . . ?
C7A C008 N006 116.9(6) . . ?
C7A C008 C1 37.8(6) . . ?
C7A C008 C7 106.8(7) . . ?
C7A C008 C1A 121.8(7) . . ?
C1A C008 N006 120.7(5) . . ?
C1A C008 C1 101.0(7) . . ?
C1A C008 C7 47.1(5) . . ?
C00K C009 C00T 121.0(4) . . ?
C00Q C009 C00K 116.5(4) . . ?
C00Q C009 C00T 122.4(4) . . ?
C00F C00A C00R 123.0(4) . . ?
C00I C00A C00F 116.6(4) . . ?
C00I C00A C00R 120.3(4) . . ?
C00M C00B C007 121.8(4) . . ?
N006 C00C C00U 122.5(4) . . ?
C12 C00D C00G 124.5(6) . . ?
C12 C00D C17 120.4(7) . . ?
C12 C00D C12A 37.3(5) . . ?
C12 C00D C17A 102.6(7) . . ?
C17 C00D C00G 114.8(5) . . ?
C12A C00D C00G 125.1(5) . . ?
C12A C00D C17 102.5(6) . . ?
C17A C00D C00G 118.5(6) . . ?
C17A C00D C17 47.6(5) . . ?
C17A C00D C12A 116.4(7) . . ?
C10 C00E C00H 123.9(6) . . ?
C10 C00E C15 117.5(7) . . ?
C10 C00E C15A 35.9(5) . . ?
C10 C00E C10A 100.5(7) . . ?
C15 C00E C00H 118.5(5) . . ?
C15A C00E C00H 124.2(6) . . ?
C15A C00E C15 102.7(7) . . ?
C10A C00E C00H 119.3(5) . . ?
C10A C00E C15 48.1(5) . . ?
C10A C00E C15A 116.2(7) . . ?
C00S C00F C00A 123.7(5) . . ?
O003 C00G C00D 120.8(4) . . ?
O003 C00G C0AA 118.1(5) . . ?
C00D C00G C0AA 121.1(4) . . ?
O005 C00H C00E 118.5(4) . . ?
O005 C00H C3AA 119.6(4) . . ?
C3AA C00H C00E 121.8(4) . . ?
C00U C00I C00A 121.8(4) . . ?
O002 C00K C007 119.4(4) . . ?
O002 C00K C009 119.9(4) . . ?
C007 C00K C009 120.6(4) . . ?
O001 C00L C00S 119.8(4) . . ?
O001 C00L C00U 120.3(4) . . ?
C00S C00L C00U 119.9(4) . . ?
C00B C00M C00P 120.7(4) . . ?
C00B C00M C00Q 117.5(4) . . ?
C00Q C00M C00P 121.8(4) . . ?
N004 C00N C8 122.6(5) . . ?
N004 C00N C8A 124.6(5) . . ?
C2 C00N N004 119.3(5) . . ?
C2 C00N C8 117.6(6) . . ?
C2 C00N C2A 36.7(4) . . ?
C2 C00N C8A 101.0(6) . . ?
C8 C00N C8A 47.7(5) . . ?
C2A C00N N004 117.4(5) . . ?
C2A C00N C8 103.1(6) . . ?
C2A C00N C8A 117.6(7) . . ?
N004 C00O C007 124.0(4) . . ?
C00M C00P C014 108.9(4) . . ?
C00M C00P C017 112.1(4) . . ?
C012 C00P C00M 111.9(4) . . ?
C012 C00P C014 107.3(4) . . ?
C012 C00P C017 107.0(4) . . ?
C017 C00P C014 109.5(4) . . ?
C00M C00Q C009 124.4(4) . . ?
C00X C00R C00A 108.6(4) . . ?
C00X C00R C013 107.0(4) . . ?
C013 C00R C00A 111.7(4) . . ?
C015 C00R C00A 110.0(4) . . ?
C015 C00R C00X 110.6(5) . . ?
C015 C00R C013 109.0(4) . . ?
C00F C00S C00L 117.4(4) . . ?
C00F C00S C00V 120.9(4) . . ?
C00L C00S C00V 121.7(4) . . ?
C00Y C00T C009 109.9(4) . . ?
C00Y C00T C011 107.3(4) . . ?
C011 C00T C009 111.2(4) . . ?
C018 C00T C009 110.2(4) . . ?
C018 C00T C00Y 108.9(4) . . ?
C018 C00T C011 109.3(4) . . ?
C00I C00U C00C 118.3(4) . . ?
C00I C00U C00L 120.6(4) . . ?
C00L C00U C00C 121.0(4) . . ?
C00S C00V C00Z 111.0(4) . . ?
C00S C00V C010 109.0(4) . . ?
C00Z C00V C010 111.0(5) . . ?
C016 C00V C00S 112.1(5) . . ?
C016 C00V C00Z 107.6(5) . . ?
C016 C00V C010 106.0(4) . . ?
C008 C1 C15A 106.2(9) . . ?
C10 C1 C008 119.2(9) . . ?
C10 C1 C15A 33.5(6) . . ?
C7A C1 C008 63.6(11) . . ?
C7A C1 C10 97.8(14) . . ?
C7A C1 C15A 64.9(12) . . ?
C00N C2 C12 123.2(8) . . ?
C00N C2 C12A 107.3(7) . . ?
C12 C2 C12A 34.0(5) . . ?
C2A C2 C00N 72.8(10) . . ?
C2A C2 C12 91.8(10) . . ?
C2A C2 C12A 57.9(9) . . ?
C008 C7 C10A 96.1(6) . . ?
C15 C7 C008 119.9(8) . . ?
C15 C7 C10A 40.9(5) . . ?
C1A C7 C008 65.3(6) . . ?
C1A C7 C15 92.7(9) . . ?
C1A C7 C10A 51.8(7) . . ?
C00N C8 C17A 95.5(7) . . ?
C17 C8 C00N 120.2(8) . . ?
C17 C8 C17A 39.5(5) . . ?
C8A C8 C00N 66.7(7) . . ?
C8A C8 C17 87.8(9) . . ?
C8A C8 C17A 48.3(7) . . ?
C00E C10 C1 125.7(10) . . ?
C00E C10 C7A 108.8(8) . . ?
C1 C10 C7A 31.2(6) . . ?
C15A C10 C00E 80.4(13) . . ?
C15A C10 C1 86.4(14) . . ?
C15A C10 C7A 55.8(12) . . ?
C00D C12 C2 119.4(9) . . ?
C00D C12 C2A 105.6(8) . . ?
C2 C12 C2A 31.6(5) . . ?
C12A C12 C00D 75.7(10) . . ?
C12A C12 C2 85.3(12) . . ?
C12A C12 C2A 53.7(9) . . ?
C00E C15 C1A 96.0(6) . . ?
C7 C15 C00E 119.6(7) . . ?
C7 C15 C1A 38.5(5) . . ?
C10A C15 C00E 62.5(7) . . ?
C10A C15 C7 89.0(7) . . ?
C10A C15 C1A 50.5(6) . . ?
C00D C17 C8A 95.8(7) . . ?
C8 C17 C00D 118.6(8) . . ?
C8 C17 C8A 40.2(5) . . ?
C17A C17 C00D 63.5(7) . . ?
C17A C17 C8 89.0(9) . . ?
C17A C17 C8A 48.8(7) . . ?
C008 C7A C10 104.0(9) . . ?
C008 C7A C15A 121.5(10) . . ?
C1 C7A C008 78.5(14) . . ?
C1 C7A C10 51.0(11) . . ?
C1 C7A C15A 80.3(13) . . ?
C15A C7A C10 29.8(5) . . ?
C00E C15A C1 104.3(8) . . ?
C10 C15A C00E 63.6(12) . . ?
C10 C15A C1 60.1(12) . . ?
C10 C15A C7A 94.4(14) . . ?
C7A C15A C00E 119.3(9) . . ?
C7A C15A C1 34.8(6) . . ?
C008 C1A C15 96.6(6) . . ?
C7 C1A C008 67.5(7) . . ?
C7 C1A C15 48.8(6) . . ?
C7 C1A C10A 88.8(8) . . ?
C10A C1A C008 117.5(7) . . ?
C10A C1A C15 40.0(5) . . ?
C00E C10A C7 100.4(6) . . ?
C00E C10A C1A 122.8(7) . . ?
C15 C10A C00E 69.5(6) . . ?
C15 C10A C7 50.1(6) . . ?
C15 C10A C1A 89.5(8) . . ?
C1A C10A C7 39.4(5) . . ?
C00D C12A C2 103.5(7) . . ?
C12 C12A C00D 66.9(9) . . ?
C12 C12A C2 60.7(9) . . ?
C12 C12A C2A 94.1(11) . . ?
C2A C12A C00D 121.0(8) . . ?
C2A C12A C2 33.3(5) . . ?
C00N C2A C12 105.1(7) . . ?
C2 C2A C00N 70.6(9) . . ?
C2 C2A C12 56.6(9) . . ?
C2 C2A C12A 88.8(11) . . ?
C12A C2A C00N 121.5(8) . . ?
C12A C2A C12 32.2(5) . . ?
C00N C8A C17 98.7(6) . . ?
C8 C8A C00N 65.6(6) . . ?
C8 C8A C17 52.0(7) . . ?
C8 C8A C17A 91.8(10) . . ?
C17A C8A C00N 119.3(7) . . ?
C17A C8A C17 39.8(6) . . ?
C00D C17A C8 100.0(7) . . ?
C17 C17A C00D 68.9(7) . . ?
C17 C17A C8 51.5(7) . . ?
C17 C17A C8A 91.3(10) . . ?
C8A C17A C00D 123.7(9) . . ?
C8A C17A C8 39.9(6) . . ?
C00G C0AA C6AA 120.0(5) . . ?
C2AA C0AA C00G 117.9(6) . . ?
C2AA C0AA C6AA 99.2(6) . . ?
C7AA C0AA C00G 124.9(6) . . ?
C7AA C0AA C6AA 114.2(7) . . ?
C7AA C0AA C2AA 40.5(5) . . ?
C7AA C0AA C1AA 90.9(7) . . ?
C1AA C0AA C00G 120.4(6) . . ?
C1AA C0AA C6AA 64.7(6) . . ?
C1AA C0AA C2AA 119.4(7) . . ?
C00H C3AA C4AA 117.8(5) . . ?
C9 C3AA C00H 126.5(8) . . ?
C9 C3AA C4AA 115.0(8) . . ?
C9 C3AA C16 90.5(8) . . ?
C11 C3AA C00H 115.1(7) . . ?
C11 C3AA C4AA 105.8(9) . . ?
C11 C3AA C9 39.2(7) . . ?
C11 C3AA C16 122.4(8) . . ?
C16 C3AA C00H 118.9(7) . . ?
C16 C3AA C4AA 64.9(6) . . ?
C3 C8AA C5 35.4(16) . . ?
C3 C8AA C7AA 32.8(14) . . ?
C3 C8AA C13 121(2) . . ?
C3 C8AA C18 107(2) . . ?
C5 C8AA C7AA 47.9(11) . . ?
C5 C8AA C13 98.6(18) . . ?
C5 C8AA C18 122.9(19) . . ?
C13 C8AA C7AA 93.3(11) . . ?
C18 C8AA C7AA 78.6(12) . . ?
C18 C8AA C13 61.3(10) . . ?
C0BA C8AA C3 141(7) . . ?
C0BA C8AA C5 106(6) . . ?
C0BA C8AA C7AA 128(5) . . ?
C0BA C8AA C13 41(4) . . ?
C0BA C8AA C18 91(5) . . ?
C4 C9AA C6 32.1(7) . . ?
C4 C9AA C5AA 78.9(11) . . ?
C6 C9AA C5AA 102.6(11) . . ?
C14 C9AA C4 118.1(13) . . ?
C14 C9AA C6 107.3(13) . . ?
C14 C9AA C5AA 69.7(9) . . ?
C1BA C9AA C4 37(3) . . ?
C1BA C9AA C6 69(3) . . ?
C1BA C9AA C14 123(3) . . ?
C1BA C9AA C5AA 57(2) . . ?
C8AA C3 C2AA 121(2) . . ?
C8AA C3 C7AA 126(2) . . ?
C8AA C3 C18 45.7(19) . . ?
C8AA C3 C0BA 15(3) . . ?
C5 C3 C8AA 100(3) . . ?
C5 C3 C2AA 52.2(19) . . ?
C5 C3 C7AA 86(2) . . ?
C5 C3 C18 120(3) . . ?
C5 C3 C0BA 85(3) . . ?
C2AA C3 C18 99.3(9) . . ?
C7AA C3 C2AA 34.5(6) . . ?
C7AA C3 C18 85.1(10) . . ?
C7AA C3 C0BA 123.4(15) . . ?
C0BA C3 C2AA 109.5(14) . . ?
C0BA C3 C18 53.2(13) . . ?
C9AA C4 C11 104.7(13) . . ?
C9AA C4 C5AA 54.7(9) . . ?
C6 C4 C9AA 78(2) . . ?
C6 C4 C9 86(2) . . ?
C6 C4 C11 55.4(19) . . ?
C6 C4 C5AA 118(2) . . ?
C6 C4 C1BA 103(3) . . ?
C9 C4 C9AA 117.6(15) . . ?
C9 C4 C11 31.0(9) . . ?
C9 C4 C5AA 83.2(11) . . ?
C11 C4 C5AA 96.9(9) . . ?
C1BA C4 C9AA 24.8(15) . . ?
C1BA C4 C9 122(2) . . ?
C1BA C4 C11 121.9(17) . . ?
C1BA C4 C5AA 41.5(15) . . ?
C8AA C5 C2AA 120.5(17) . . ?
C8AA C5 C7AA 93.6(15) . . ?
C8AA C5 C0BA 20.8(18) . . ?
C3 C5 C8AA 45(2) . . ?
C3 C5 C2AA 102(3) . . ?
C3 C5 C7AA 64(2) . . ?
C3 C5 C0BA 65(2) . . ?
C2AA C5 C7AA 38.4(7) . . ?
C2AA C5 C0BA 121.4(15) . . ?
C7AA C5 C0BA 106.0(14) . . ?
C9AA C6 C9 103.6(12) . . ?
C4 C6 C9AA 70(2) . . ?
C4 C6 C9 61.3(18) . . ?
C4 C6 C11 96(2) . . ?
C4 C6 C1BA 42.9(18) . . ?
C11 C6 C9AA 118.0(13) . . ?
C11 C6 C9 35.2(8) . . ?
C1BA C6 C9AA 27.0(8) . . ?
C1BA C6 C9 87.9(14) . . ?
C1BA C6 C11 114.9(15) . . ?
C3AA C4AA C16 53.4(6) . . ?
C14 C4AA C3AA 116.0(9) . . ?
C14 C4AA C16 96.1(9) . . ?
C0AA C6AA C1AA 52.1(5) . . ?
C13 C6AA C0AA 121.7(8) . . ?
C13 C6AA C1AA 95.4(8) . . ?
C3AA C9 C4 128.2(14) . . ?
C3AA C9 C6 114.2(12) . . ?
C3AA C9 C16 45.7(6) . . ?
C3AA C9 C1BA 106.1(10) . . ?
C4 C9 C6 32.4(8) . . ?
C4 C9 C16 99.2(11) . . ?
C4 C9 C1BA 24.3(9) . . ?
C6 C9 C16 110.5(11) . . ?
C6 C9 C1BA 43.8(10) . . ?
C11 C9 C3AA 70.3(15) . . ?
C11 C9 C4 99(2) . . ?
C11 C9 C6 66.4(17) . . ?
C11 C9 C16 109.2(18) . . ?
C11 C9 C1BA 102.1(19) . . ?
C16 C9 C1BA 75.4(8) . . ?
C0AA C2AA C3 99.3(8) . . ?
C5 C2AA C0AA 118.3(10) . . ?
C5 C2AA C3 25.6(9) . . ?
C7AA C2AA C0AA 64.1(9) . . ?
C7AA C2AA C3 53.9(10) . . ?
C7AA C2AA C5 79.3(11) . . ?
C3AA C11 C4 103.2(11) . . ?
C3AA C11 C6 121.0(12) . . ?
C6 C11 C4 28.2(7) . . ?
C9 C11 C3AA 70.5(16) . . ?
C9 C11 C4 50.3(14) . . ?
C9 C11 C6 78.4(16) . . ?
C0AA C7AA C8AA 104.3(9) . . ?
C0AA C7AA C3 124.4(11) . . ?
C0AA C7AA C5 114.9(10) . . ?
C0AA C7AA C1AA 45.4(5) . . ?
C3 C7AA C8AA 21.1(9) . . ?
C3 C7AA C5 29.5(7) . . ?
C3 C7AA C1AA 93.9(9) . . ?
C5 C7AA C8AA 38.5(9) . . ?
C5 C7AA C1AA 106.0(9) . . ?
C2AA C7AA C0AA 75.4(8) . . ?
C2AA C7AA C8AA 92.5(13) . . ?
C2AA C7AA C3 91.6(12) . . ?
C2AA C7AA C5 62.3(10) . . ?
C2AA C7AA C1AA 109.4(10) . . ?
C1AA C7AA C8AA 73.7(8) . . ?
C6AA C13 C8AA 104.4(10) . . ?
C6AA C13 C18 83.3(8) . . ?
C6AA C13 C0BA 118.1(11) . . ?
C18 C13 C8AA 47.2(9) . . ?
C0BA C13 C8AA 14.5(14) . . ?
C0BA C13 C18 57.8(11) . . ?
C9AA C14 C4AA 125.2(11) . . ?
C9AA C14 C5AA 63.4(9) . . ?
C9AA C14 C1BA 18.7(9) . . ?
C4AA C14 C5AA 85.1(8) . . ?
C4AA C14 C1BA 110.2(10) . . ?
C5AA C14 C1BA 46.4(8) . . ?
C0AA C1AA C6AA 63.2(6) . . ?
C0AA C1AA C7AA 43.7(4) . . ?
C6AA C1AA C7AA 87.1(7) . . ?
C18 C1AA C0AA 119.3(9) . . ?
C18 C1AA C6AA 90.0(9) . . ?
C18 C1AA C7AA 85.0(7) . . ?
C3AA C16 C4AA 61.7(6) . . ?
C3AA C16 C9 43.8(5) . . ?
C3AA C16 C5AA 116.3(12) . . ?
C4AA C16 C9 86.5(9) . . ?
C5AA C16 C4AA 90.2(10) . . ?
C5AA C16 C9 82.2(9) . . ?
C9AA C5AA C4 46.4(9) . . ?
C9AA C5AA C14 46.9(7) . . ?
C14 C5AA C4 80.7(9) . . ?
C16 C5AA C9AA 118.0(12) . . ?
C16 C5AA C4 94.9(9) . . ?
C16 C5AA C14 88.7(8) . . ?
C1BA C5AA C9AA 24.7(7) . . ?
C1BA C5AA C4 28.2(9) . . ?
C1BA C5AA C14 70.3(10) . . ?
C1BA C5AA C16 119.7(13) . . ?
C8AA C18 C3 27.2(9) . . ?
C8AA C18 C13 71.5(13) . . ?
C8AA C18 C0BA 21.3(13) . . ?
C13 C18 C3 84.9(9) . . ?
C1AA C18 C8AA 118.5(13) . . ?
C1AA C18 C3 95.6(8) . . ?
C1AA C18 C13 91.1(9) . . ?
C1AA C18 C0BA 123.4(12) . . ?
C0BA C18 C3 46.2(10) . . ?
C0BA C18 C13 53.2(10) . . ?
C8AA C0BA C3 24(4) . . ?
C8AA C0BA C5 53(4) . . ?
C8AA C0BA C13 125(5) . . ?
C8AA C0BA C18 67(5) . . ?
C3 C0BA C5 29.3(8) . . ?
C3 C0BA C13 117.3(15) . . ?
C3 C0BA C18 80.6(14) . . ?
C5 C0BA C18 101.2(14) . . ?
C13 C0BA C5 106.2(14) . . ?
C13 C0BA C18 69.0(12) . . ?
C9AA C1BA C4 118(4) . . ?
C9AA C1BA C6 84(3) . . ?
C9AA C1BA C9 112(3) . . ?
C9AA C1BA C14 38(2) . . ?
C9AA C1BA C5AA 98(3) . . ?
C4 C1BA C6 34.3(14) . . ?
C4 C1BA C9 33.9(12) . . ?
C4 C1BA C14 114.2(17) . . ?
C4 C1BA C5AA 110(2) . . ?
C6 C1BA C9 48.3(10) . . ?
C6 C1BA C14 89.9(12) . . ?
C14 C1BA C9 88.8(8) . . ?
C5AA C1BA C6 122.2(15) . . ?
C5AA C1BA C9 79.1(11) . . ?
C5AA C1BA C14 63.3(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_60degC
_database_code_depnum_ccdc_archive 'CCDC 1959798'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT910_60degC              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       15 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9960(6)
_cell_length_b                   20.7564(13)
_cell_length_c                   19.7339(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.759(7)
_cell_angle_gamma                90
_cell_volume                     4792.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16806
_cell_measurement_temperature    333(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45697
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.121
_diffrn_ambient_temperature      333.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'Â\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             10910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2016
_refine_ls_R_factor_gt           0.1069
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+3.1114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1AA) = Uanis(C53)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C45(H45), C47(H47)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC),
 C1AA(H1AA,H1AB,H1AC)
3.c Idealised tetrahedral OH refined as rotating group:
 O56(H56), O58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O56 O -0.1805(2) 0.27473(14) 0.08560(13) 0.0701(8) Uani 1 1 d . . . . .
H56 H -0.225394 0.247048 0.092645 0.105 Uiso 1 1 calc GR . . . .
O57 O -0.6884(3) -0.03173(15) 0.09521(17) 0.0916(10) Uani 1 1 d . . . . .
O58 O 0.3115(2) 0.27773(13) 0.07336(13) 0.0659(7) Uani 1 1 d . . . . .
H58 H 0.267497 0.250715 0.082873 0.099 Uiso 1 1 calc GR . . . .
O59 O -0.1642(3) -0.03583(13) 0.11759(16) 0.0853(9) Uani 1 1 d . . . . .
N60 N -0.3187(2) 0.17718(14) 0.06094(15) 0.0557(8) Uani 1 1 d . . . . .
N61 N 0.1757(2) 0.17872(14) 0.05495(15) 0.0539(7) Uani 1 1 d . . . . .
C1 C -0.0507(3) 0.28968(19) -0.06215(19) 0.0582(9) Uani 1 1 d . . . . .
H1 H 0.002578 0.315483 -0.077047 0.070 Uiso 1 1 calc R . . . .
C2 C -0.0742(3) 0.30386(17) 0.00170(18) 0.0529(9) Uani 1 1 d . . . . .
C3 C -0.1536(3) 0.26386(17) 0.02366(17) 0.0511(9) Uani 1 1 d . . . . .
C4 C -0.2050(3) 0.21272(17) -0.01753(17) 0.0539(9) Uani 1 1 d . . . . .
C5 C -0.1767(3) 0.20156(18) -0.08186(18) 0.0595(10) Uani 1 1 d . . . . .
H5 H -0.210540 0.167165 -0.108972 0.071 Uiso 1 1 calc R . . . .
C6 C -0.1002(3) 0.23992(18) -0.10607(18) 0.0568(9) Uani 1 1 d . . . . .
C7 C -0.0192(3) 0.36144(19) 0.0457(2) 0.0619(10) Uani 1 1 d . . . . .
C8 C 0.0667(4) 0.3965(2) 0.0117(2) 0.0843(13) Uani 1 1 d . . . . .
H8A H 0.125395 0.366962 0.005704 0.126 Uiso 1 1 calc GR . . . .
H8B H 0.100482 0.431556 0.040787 0.126 Uiso 1 1 calc GR . . . .
H8C H 0.028045 0.412874 -0.032815 0.126 Uiso 1 1 calc GR . . . .
C9 C -0.1121(4) 0.4099(2) 0.0530(3) 0.0925(15) Uani 1 1 d . . . . .
H9A H -0.151422 0.424087 0.007705 0.139 Uiso 1 1 calc GR . . . .
H9B H -0.077634 0.446191 0.079713 0.139 Uiso 1 1 calc GR . . . .
H9C H -0.165465 0.389678 0.076046 0.139 Uiso 1 1 calc GR . . . .
C10 C 0.0470(4) 0.3379(2) 0.1172(2) 0.0831(13) Uani 1 1 d . . . . .
H10A H -0.004093 0.315499 0.140195 0.125 Uiso 1 1 calc GR . . . .
H10B H 0.079481 0.374193 0.144744 0.125 Uiso 1 1 calc GR . . . .
H10C H 0.107016 0.309315 0.111190 0.125 Uiso 1 1 calc GR . . . .
C14 C -0.2875(3) 0.16987(17) 0.00372(18) 0.0561(9) Uani 1 1 d . . . . .
H14 H -0.318250 0.136092 -0.025428 0.067 Uiso 1 1 calc R . . . .
C15 C -0.3984(3) 0.13395(17) 0.07929(17) 0.0506(8) Uani 1 1 d . . . . .
C16 C -0.4718(3) 0.15717(17) 0.11820(18) 0.0564(9) Uani 1 1 d . . . . .
H16 H -0.468363 0.200417 0.130824 0.068 Uiso 1 1 calc R . . . .
C17 C -0.5499(3) 0.11753(17) 0.13868(19) 0.0563(9) Uani 1 1 d . . . . .
H17 H -0.599117 0.134195 0.164665 0.068 Uiso 1 1 calc R . . . .
C18 C -0.5559(3) 0.05242(17) 0.12074(18) 0.0557(9) Uani 1 1 d . . . . .
C19 C -0.4805(3) 0.02924(19) 0.0831(2) 0.0616(10) Uani 1 1 d . . . . .
H19 H -0.482427 -0.014219 0.071460 0.074 Uiso 1 1 calc R . . . .
C20 C -0.4018(3) 0.06914(18) 0.06232(19) 0.0598(10) Uani 1 1 d . . . . .
H20 H -0.351564 0.052498 0.037035 0.072 Uiso 1 1 calc R . . . .
C21 C -0.6440(3) 0.00850(18) 0.1374(2) 0.0602(10) Uani 1 1 d . . . . .
C22 C -0.6778(3) 0.01318(17) 0.2052(2) 0.0591(10) Uani 1 1 d . . . . .
C23 C -0.6082(4) 0.0384(2) 0.2638(2) 0.0964(16) Uani 1 1 d . . . . .
H23 H -0.536709 0.054612 0.261831 0.116 Uiso 1 1 calc R . . . .
C24 C -0.6434(6) 0.0398(3) 0.3255(3) 0.132(2) Uani 1 1 d . . . . .
H24 H -0.595202 0.057052 0.364772 0.158 Uiso 1 1 calc R . . . .
C25 C -0.7474(6) 0.0165(3) 0.3302(3) 0.1126(19) Uani 1 1 d . . . . .
H25 H -0.770753 0.018284 0.372112 0.135 Uiso 1 1 calc R . . . .
C26 C -0.8167(5) -0.0096(3) 0.2728(3) 0.1045(17) Uani 1 1 d . . . . .
H26 H -0.887407 -0.026539 0.275410 0.125 Uiso 1 1 calc R . . . .
C27 C -0.7825(4) -0.0109(2) 0.2112(2) 0.0787(12) Uani 1 1 d . . . . .
H27 H -0.831002 -0.028430 0.172249 0.094 Uiso 1 1 calc R . . . .
C28 C -0.1809(3) 0.02758(17) 0.21291(18) 0.0531(9) Uani 1 1 d . . . . .
C29 C -0.2078(3) 0.08787(19) 0.2317(2) 0.0633(10) Uani 1 1 d . . . . .
H29 H -0.194869 0.123322 0.205706 0.076 Uiso 1 1 calc R . . . .
C30 C -0.2545(4) 0.0966(2) 0.2895(2) 0.0814(13) Uani 1 1 d . . . . .
H30 H -0.273347 0.137766 0.301950 0.098 Uiso 1 1 calc R . . . .
C31 C -0.2727(4) 0.0449(3) 0.3278(2) 0.0917(15) Uani 1 1 d . . . . .
H31 H -0.303420 0.050750 0.366657 0.110 Uiso 1 1 calc R . . . .
C32 C -0.2460(4) -0.0157(3) 0.3096(3) 0.0997(17) Uani 1 1 d . . . . .
H32 H -0.258710 -0.050945 0.336078 0.120 Uiso 1 1 calc R . . . .
C33 C -0.2005(4) -0.0248(2) 0.2523(2) 0.0778(13) Uani 1 1 d . . . . .
H33 H -0.182898 -0.066116 0.239794 0.093 Uiso 1 1 calc R . . . .
C34 C -0.1378(3) 0.01400(17) 0.1490(2) 0.0563(9) Uani 1 1 d . . . . .
C35 C -0.0626(3) 0.06097(16) 0.12421(18) 0.0492(8) Uani 1 1 d . . . . .
C36 C 0.0090(3) 0.10315(18) 0.16792(19) 0.0589(10) Uani 1 1 d . . . . .
H36 H 0.005158 0.105702 0.214408 0.071 Uiso 1 1 calc R . . . .
C37 C 0.0852(3) 0.14117(19) 0.14383(19) 0.0613(10) Uani 1 1 d . . . . .
H37 H 0.132020 0.169293 0.174128 0.074 Uiso 1 1 calc R . . . .
C38 C 0.0936(3) 0.13833(16) 0.07529(18) 0.0493(8) Uani 1 1 d . . . . .
C39 C 0.0205(3) 0.09775(18) 0.03030(18) 0.0573(9) Uani 1 1 d . . . . .
H39 H 0.022580 0.096494 -0.016508 0.069 Uiso 1 1 calc R . . . .
C40 C -0.0552(3) 0.05934(17) 0.05503(18) 0.0556(9) Uani 1 1 d . . . . .
H40 H -0.102674 0.031597 0.024605 0.067 Uiso 1 1 calc R . . . .
C41 C 0.2157(3) 0.16469(17) 0.00199(18) 0.0531(9) Uani 1 1 d . . . . .
H41 H 0.192409 0.126562 -0.021676 0.064 Uiso 1 1 calc R . . . .
C42 C 0.2961(3) 0.20567(16) -0.02277(17) 0.0489(8) Uani 1 1 d . . . . .
C43 C 0.3410(3) 0.26123(17) 0.01339(18) 0.0520(9) Uani 1 1 d . . . . .
C44 C 0.4190(3) 0.30033(16) -0.01219(19) 0.0526(9) Uani 1 1 d . . . . .
C45 C 0.4445(3) 0.28090(17) -0.07417(19) 0.0554(9) Uani 1 1 d . . . . .
H45 H 0.495464 0.306225 -0.091793 0.066 Uiso 1 1 calc R . . . .
C46 C 0.4003(3) 0.22664(17) -0.11235(18) 0.0522(9) Uani 1 1 d . . . . .
C47 C 0.3272(3) 0.18931(17) -0.08406(17) 0.0534(9) Uani 1 1 d . . . . .
H47 H 0.297630 0.151797 -0.106942 0.064 Uiso 1 1 calc R . . . .
C48 C 0.4722(3) 0.36106(17) 0.0269(2) 0.0618(10) Uani 1 1 d . . . . .
C49 C 0.5397(4) 0.3434(2) 0.1002(2) 0.0820(13) Uani 1 1 d . . . . .
H49A H 0.489318 0.323513 0.125626 0.123 Uiso 1 1 calc GR . . . .
H49B H 0.571949 0.381709 0.123919 0.123 Uiso 1 1 calc GR . . . .
H49C H 0.599891 0.313946 0.096745 0.123 Uiso 1 1 calc GR . . . .
C50 C 0.5557(4) 0.3940(2) -0.0106(3) 0.0915(15) Uani 1 1 d . . . . .
H50A H 0.616576 0.364860 -0.013431 0.137 Uiso 1 1 calc GR . . . .
H50B H 0.586740 0.431819 0.014779 0.137 Uiso 1 1 calc GR . . . .
H50C H 0.516108 0.406126 -0.056566 0.137 Uiso 1 1 calc GR . . . .
C51 C 0.3789(4) 0.4098(2) 0.0328(3) 0.0887(14) Uani 1 1 d . . . . .
H51A H 0.336124 0.420822 -0.012824 0.133 Uiso 1 1 calc GR . . . .
H51B H 0.413522 0.447963 0.055793 0.133 Uiso 1 1 calc GR . . . .
H51C H 0.328560 0.391267 0.059129 0.133 Uiso 1 1 calc GR . . . .
C52 C 0.4262(3) 0.20876(18) -0.18257(19) 0.0610(10) Uani 1 1 d . . . . .
C53 C 0.3165(4) 0.2126(4) -0.2386(2) 0.1269(17) Uani 1 1 d . . . . .
H53A H 0.258860 0.186338 -0.225451 0.190 Uiso 1 1 calc GR . . . .
H53B H 0.330774 0.197363 -0.281815 0.190 Uiso 1 1 calc GR . . . .
H53C H 0.290782 0.256468 -0.243781 0.190 Uiso 1 1 calc GR . . . .
C54 C 0.5128(4) 0.2558(2) -0.2028(2) 0.0971(16) Uani 1 1 d . . . . .
H54A H 0.481355 0.298519 -0.207056 0.146 Uiso 1 1 calc GR . . . .
H54B H 0.528631 0.242819 -0.246457 0.146 Uiso 1 1 calc GR . . . .
H54C H 0.582269 0.255336 -0.167659 0.146 Uiso 1 1 calc GR . . . .
C55 C 0.4768(4) 0.1414(2) -0.1791(2) 0.0899(14) Uani 1 1 d . . . . .
H55A H 0.547324 0.140413 -0.144804 0.135 Uiso 1 1 calc GR . . . .
H55B H 0.490832 0.130076 -0.223598 0.135 Uiso 1 1 calc GR . . . .
H55C H 0.424056 0.111230 -0.166605 0.135 Uiso 1 1 calc GR . . . .
C0AA C -0.0721(4) 0.2275(2) -0.17675(19) 0.0686(11) Uani 1 1 d . . . . .
C2AA C -0.0201(6) 0.1620(3) -0.1789(3) 0.125(2) Uani 1 1 d . . . . .
H2AA H 0.049459 0.159346 -0.143885 0.188 Uiso 1 1 calc GR . . . .
H2AB H -0.003856 0.155031 -0.223783 0.188 Uiso 1 1 calc GR . . . .
H2AC H -0.072715 0.129816 -0.170253 0.188 Uiso 1 1 calc GR . . . .
C3AA C 0.0236(5) 0.2741(3) -0.1905(3) 0.123(2) Uani 1 1 d . . . . .
H3AA H -0.002617 0.317839 -0.190895 0.185 Uiso 1 1 calc GR . . . .
H3AB H 0.040756 0.264038 -0.234542 0.185 Uiso 1 1 calc GR . . . .
H3AC H 0.091208 0.268958 -0.154357 0.185 Uiso 1 1 calc GR . . . .
C1AA C -0.1724(4) 0.2397(3) -0.2318(2) 0.1269(17) Uani 1 1 d . . . . .
H1AA H -0.223913 0.203833 -0.235417 0.190 Uiso 1 1 calc GR . . . .
H1AB H -0.149512 0.245239 -0.275111 0.190 Uiso 1 1 calc GR . . . .
H1AC H -0.210025 0.278048 -0.221325 0.190 Uiso 1 1 calc GR . . . .


_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
O56 H56 0.8200 . ?
O56 C3 1.350(4) . ?
O57 C21 1.216(4) . ?
O58 H58 0.8200 . ?
O58 C43 1.352(4) . ?
O59 C34 1.211(4) . ?
N60 C14 1.275(4) . ?
N60 C15 1.415(4) . ?
N61 C38 1.417(4) . ?
N61 C41 1.277(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.402(5) . ?
C2 C7 1.538(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.404(5) . ?
C4 C14 1.459(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(5) . ?
C6 C0AA 1.528(5) . ?
C7 C8 1.533(5) . ?
C7 C9 1.530(5) . ?
C7 C10 1.537(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14 0.9300 . ?
C15 C16 1.377(5) . ?
C15 C20 1.385(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(5) . ?
C18 C19 1.378(5) . ?
C18 C21 1.487(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.483(5) . ?
C22 C23 1.373(6) . ?
C22 C27 1.381(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(5) . ?
C28 C33 1.386(5) . ?
C28 C34 1.492(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.482(5) . ?
C35 C36 1.386(5) . ?
C35 C40 1.388(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 C39 1.387(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.449(4) . ?
C42 C43 1.400(5) . ?
C42 C47 1.384(4) . ?
C43 C44 1.413(5) . ?
C44 C45 1.385(5) . ?
C44 C48 1.541(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(5) . ?
C46 C47 1.378(5) . ?
C46 C52 1.531(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.538(5) . ?
C48 C50 1.531(5) . ?
C48 C51 1.533(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.522(6) . ?
C52 C54 1.541(5) . ?
C52 C55 1.519(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C0AA C2AA 1.500(6) . ?
C0AA C3AA 1.569(6) . ?
C0AA C1AA 1.455(6) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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
C3 O56 H56 109.5 . . ?
C43 O58 H58 109.5 . . ?
C14 N60 C15 119.9(3) . . ?
C41 N61 C38 120.5(3) . . ?
C2 C1 H1 117.3 . . ?
C2 C1 C6 125.4(3) . . ?
C6 C1 H1 117.3 . . ?
C1 C2 C3 116.4(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 C7 121.4(3) . . ?
O56 C3 C2 119.7(3) . . ?
O56 C3 C4 119.4(3) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 C14 122.5(3) . . ?
C5 C4 C14 118.3(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C0AA 122.9(3) . . ?
C5 C6 C1 116.0(3) . . ?
C5 C6 C0AA 121.2(4) . . ?
C8 C7 C2 111.6(3) . . ?
C8 C7 C10 107.0(3) . . ?
C9 C7 C2 109.4(3) . . ?
C9 C7 C8 107.7(4) . . ?
C9 C7 C10 111.2(4) . . ?
C10 C7 C2 110.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N60 C14 C4 122.2(3) . . ?
N60 C14 H14 118.9 . . ?
C4 C14 H14 118.9 . . ?
C16 C15 N60 118.1(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 N60 122.7(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C21 122.5(3) . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 C21 119.3(3) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
O57 C21 C18 119.6(4) . . ?
O57 C21 C22 119.8(3) . . ?
C22 C21 C18 120.5(3) . . ?
C23 C22 C21 123.3(4) . . ?
C23 C22 C27 117.4(4) . . ?
C27 C22 C21 119.2(4) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.9(5) . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C33 119.1(4) . . ?
C29 C28 C34 123.4(3) . . ?
C33 C28 C34 117.3(3) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
O59 C34 C28 119.6(3) . . ?
O59 C34 C35 120.1(3) . . ?
C35 C34 C28 120.3(3) . . ?
C36 C35 C34 123.3(3) . . ?
C36 C35 C40 117.5(3) . . ?
C40 C35 C34 119.0(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 N61 117.3(3) . . ?
C37 C38 C39 118.7(3) . . ?
C39 C38 N61 124.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.7(3) . . ?
C39 C40 H40 119.2 . . ?
N61 C41 H41 118.6 . . ?
N61 C41 C42 122.7(3) . . ?
C42 C41 H41 118.6 . . ?
C43 C42 C41 121.4(3) . . ?
C47 C42 C41 118.6(3) . . ?
C47 C42 C43 120.0(3) . . ?
O58 C43 C42 120.6(3) . . ?
O58 C43 C44 119.3(3) . . ?
C42 C43 C44 120.1(3) . . ?
C43 C44 C48 121.7(3) . . ?
C45 C44 C43 116.2(3) . . ?
C45 C44 C48 122.1(3) . . ?
C44 C45 H45 117.2 . . ?
C44 C45 C46 125.5(3) . . ?
C46 C45 H45 117.2 . . ?
C45 C46 C52 123.8(3) . . ?
C47 C46 C45 115.8(3) . . ?
C47 C46 C52 120.3(3) . . ?
C42 C47 H47 118.8 . . ?
C46 C47 C42 122.3(3) . . ?
C46 C47 H47 118.8 . . ?
C49 C48 C44 110.5(3) . . ?
C50 C48 C44 111.6(3) . . ?
C50 C48 C49 107.2(3) . . ?
C50 C48 C51 107.9(3) . . ?
C51 C48 C44 110.5(3) . . ?
C51 C48 C49 109.1(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 C54 111.4(3) . . ?
C53 C52 C46 109.2(3) . . ?
C53 C52 C54 107.6(4) . . ?
C55 C52 C46 109.9(3) . . ?
C55 C52 C53 110.7(4) . . ?
C55 C52 C54 108.0(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C6 C0AA C3AA 111.8(4) . . ?
C2AA C0AA C6 110.8(3) . . ?
C2AA C0AA C3AA 103.3(4) . . ?
C1AA C0AA C6 109.8(3) . . ?
C1AA C0AA C2AA 114.6(5) . . ?
C1AA C0AA C3AA 106.3(4) . . ?
C0AA C2AA H2AA 109.5 . . ?
C0AA C2AA H2AB 109.5 . . ?
C0AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C0AA C3AA H3AA 109.5 . . ?
C0AA C3AA H3AB 109.5 . . ?
C0AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O56 C3 C4 C5 -179.9(3) . . . . ?
O56 C3 C4 C14 -0.1(5) . . . . ?
O57 C21 C22 C23 155.4(4) . . . . ?
O57 C21 C22 C27 -22.2(6) . . . . ?
O58 C43 C44 C45 -179.4(3) . . . . ?
O58 C43 C44 C48 0.5(5) . . . . ?
O59 C34 C35 C36 -152.0(4) . . . . ?
O59 C34 C35 C40 22.1(5) . . . . ?
N60 C15 C16 C17 -179.0(3) . . . . ?
N60 C15 C20 C19 178.7(3) . . . . ?
N61 C38 C39 C40 178.9(3) . . . . ?
N61 C41 C42 C43 4.7(6) . . . . ?
N61 C41 C42 C47 -174.5(3) . . . . ?
C1 C2 C3 O56 179.8(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C7 C8 -3.2(5) . . . . ?
C1 C2 C7 C9 115.8(4) . . . . ?
C1 C2 C7 C10 -121.7(4) . . . . ?
C1 C6 C0AA C2AA 118.4(5) . . . . ?
C1 C6 C0AA C3AA 3.8(5) . . . . ?
C1 C6 C0AA C1AA -113.9(5) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C1 C6 C0AA 178.9(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C2 C3 C4 C14 179.6(3) . . . . ?
C3 C2 C7 C8 178.5(3) . . . . ?
C3 C2 C7 C9 -62.5(5) . . . . ?
C3 C2 C7 C10 60.0(4) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C3 C4 C14 N60 1.0(6) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C5 C6 C0AA -179.0(3) . . . . ?
C5 C4 C14 N60 -179.2(3) . . . . ?
C5 C6 C0AA C2AA -61.2(5) . . . . ?
C5 C6 C0AA C3AA -175.8(4) . . . . ?
C5 C6 C0AA C1AA 66.5(5) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C6 C1 C2 C7 -177.5(3) . . . . ?
C7 C2 C3 O56 -1.8(5) . . . . ?
C7 C2 C3 C4 178.4(3) . . . . ?
C14 N60 C15 C16 -148.2(4) . . . . ?
C14 N60 C15 C20 34.7(5) . . . . ?
C14 C4 C5 C6 179.6(3) . . . . ?
C15 N60 C14 C4 -179.6(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C15 C20 C19 1.6(5) . . . . ?
C16 C17 C18 C19 1.0(5) . . . . ?
C16 C17 C18 C21 -175.7(3) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C17 C18 C21 O57 140.3(4) . . . . ?
C17 C18 C21 C22 -40.0(5) . . . . ?
C18 C19 C20 C15 -0.1(6) . . . . ?
C18 C21 C22 C23 -24.3(6) . . . . ?
C18 C21 C22 C27 158.1(4) . . . . ?
C19 C18 C21 O57 -36.4(6) . . . . ?
C19 C18 C21 C22 143.3(4) . . . . ?
C20 C15 C16 C17 -1.7(5) . . . . ?
C21 C18 C19 C20 175.7(4) . . . . ?
C21 C22 C23 C24 -178.3(5) . . . . ?
C21 C22 C27 C26 178.1(4) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C23 C22 C27 C26 0.4(7) . . . . ?
C23 C24 C25 C26 1.0(10) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C25 C26 C27 C22 0.6(8) . . . . ?
C27 C22 C23 C24 -0.7(7) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C28 C34 C35 C36 27.7(5) . . . . ?
C28 C34 C35 C40 -158.2(3) . . . . ?
C29 C28 C33 C32 -0.3(6) . . . . ?
C29 C28 C34 O59 -145.7(4) . . . . ?
C29 C28 C34 C35 34.6(5) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 0.4(7) . . . . ?
C33 C28 C29 C30 -0.1(6) . . . . ?
C33 C28 C34 O59 30.3(5) . . . . ?
C33 C28 C34 C35 -149.4(4) . . . . ?
C34 C28 C29 C30 175.8(4) . . . . ?
C34 C28 C33 C32 -176.5(4) . . . . ?
C34 C35 C36 C37 173.4(3) . . . . ?
C34 C35 C40 C39 -174.1(3) . . . . ?
C35 C36 C37 C38 -0.4(6) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
C36 C37 C38 N61 -179.3(3) . . . . ?
C36 C37 C38 C39 2.2(6) . . . . ?
C37 C38 C39 C40 -2.7(5) . . . . ?
C38 N61 C41 C42 177.3(3) . . . . ?
C38 C39 C40 C35 1.5(6) . . . . ?
C40 C35 C36 C37 -0.9(5) . . . . ?
C41 N61 C38 C37 156.4(3) . . . . ?
C41 N61 C38 C39 -25.1(5) . . . . ?
C41 C42 C43 O58 0.9(5) . . . . ?
C41 C42 C43 C44 -179.8(3) . . . . ?
C41 C42 C47 C46 178.0(3) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C42 C43 C44 C48 -178.7(3) . . . . ?
C43 C42 C47 C46 -1.2(6) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C43 C44 C48 C49 59.6(5) . . . . ?
C43 C44 C48 C50 178.7(4) . . . . ?
C43 C44 C48 C51 -61.2(5) . . . . ?
C44 C45 C46 C47 -1.5(6) . . . . ?
C44 C45 C46 C52 176.8(3) . . . . ?
C45 C44 C48 C49 -120.5(4) . . . . ?
C45 C44 C48 C50 -1.3(5) . . . . ?
C45 C44 C48 C51 118.7(4) . . . . ?
C45 C46 C47 C42 2.2(5) . . . . ?
C45 C46 C52 C53 -115.0(5) . . . . ?
C45 C46 C52 C54 3.7(5) . . . . ?
C45 C46 C52 C55 123.3(4) . . . . ?
C47 C42 C43 O58 -179.9(3) . . . . ?
C47 C42 C43 C44 -0.7(5) . . . . ?
C47 C46 C52 C53 63.1(5) . . . . ?
C47 C46 C52 C54 -178.2(4) . . . . ?
C47 C46 C52 C55 -58.5(5) . . . . ?
C48 C44 C45 C46 179.8(3) . . . . ?
C52 C46 C47 C42 -176.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




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

data_20degC
_database_code_depnum_ccdc_archive 'CCDC 1959796'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT910_20degC              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       15 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9580(6)
_cell_length_b                   20.6958(12)
_cell_length_c                   19.6827(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.024(7)
_cell_angle_gamma                90
_cell_volume                     4745.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21832
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45245
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.126
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5698
_reflns_number_total             10840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      0.912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+2.0218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 C20, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C41(H41),
  C44(H44), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC),
 C1AA(H1AA,H1AB,H1AC)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.31258(16) 0.22168(9) 0.57375(9) 0.0570(5) Uani 1 1 d . . . . .
H1 H 0.264379 0.247180 0.581382 0.086 Uiso 1 1 calc GR . . . .
O3 O -0.17931(17) 0.22466(10) 0.58583(9) 0.0620(5) Uani 1 1 d . . . . .
H3 H -0.227706 0.250878 0.591641 0.093 Uiso 1 1 calc GR . . . .
O57 O -0.16529(19) 0.53637(9) 0.61699(12) 0.0747(6) Uani 1 1 d . . . . .
O58 O -0.68846(19) 0.53183(10) 0.59500(12) 0.0801(7) Uani 1 1 d . . . . .
N59 N -0.31793(18) 0.32214(10) 0.56098(11) 0.0489(5) Uani 1 1 d . . . . .
N60 N 0.17602(18) 0.32102(10) 0.55492(11) 0.0486(5) Uani 1 1 d . . . . .
C1 C -0.0623(2) 0.43898(11) 0.62395(13) 0.0436(6) Uani 1 1 d . . . . .
C2 C 0.2970(2) 0.29413(11) 0.47764(12) 0.0441(6) Uani 1 1 d . . . . .
C3 C -0.2036(2) 0.28722(12) 0.48224(12) 0.0464(6) Uani 1 1 d . . . . .
C4 C 0.0943(2) 0.36145(11) 0.57545(13) 0.0436(6) Uani 1 1 d . . . . .
C5 C 0.3425(2) 0.23810(11) 0.51367(13) 0.0442(6) Uani 1 1 d . . . . .
C6 C -0.0722(2) 0.19547(12) 0.50213(13) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.2165(2) 0.33530(12) 0.50216(13) 0.0469(6) Uani 1 1 d . . . . .
H7 H 0.193491 0.373671 0.478535 0.056 Uiso 1 1 calc R . . . .
C8 C -0.1523(2) 0.23579(12) 0.52395(12) 0.0457(6) Uani 1 1 d . . . . .
C9 C 0.4014(2) 0.27317(12) 0.38796(13) 0.0460(6) Uani 1 1 d . . . . .
C10 C -0.3978(2) 0.36551(12) 0.57935(12) 0.0453(6) Uani 1 1 d . . . . .
C11 C -0.0979(2) 0.26005(13) 0.39455(13) 0.0505(6) Uani 1 1 d . . . . .
C12 C -0.5558(2) 0.44687(12) 0.62104(13) 0.0490(6) Uani 1 1 d . . . . .
C13 C 0.4203(2) 0.19933(11) 0.48828(13) 0.0453(6) Uani 1 1 d . . . . .
C14 C -0.2859(2) 0.32948(12) 0.50358(13) 0.0493(6) Uani 1 1 d . . . . .
H14 H -0.316784 0.363422 0.474366 0.059 Uiso 1 1 calc R . . . .
C15 C -0.1756(2) 0.29829(13) 0.41800(13) 0.0522(6) Uani 1 1 d . . . . .
H15 H -0.210419 0.332380 0.390368 0.063 Uiso 1 1 calc R . . . .
C16 C -0.6449(2) 0.49097(12) 0.63735(15) 0.0530(7) Uani 1 1 d . . . . .
C17 C 0.3280(2) 0.31097(12) 0.41588(12) 0.0462(6) Uani 1 1 d . . . . .
H17 H 0.298475 0.348634 0.392905 0.055 Uiso 1 1 calc R . . . .
C18 C 0.4458(2) 0.21871(12) 0.42612(13) 0.0476(6) Uani 1 1 d . . . . .
H18 H 0.496674 0.193251 0.408438 0.057 Uiso 1 1 calc R . . . .
C19 C -0.1817(2) 0.47253(12) 0.71283(13) 0.0478(6) Uani 1 1 d . . . . .
C20 C 0.4278(2) 0.29084(13) 0.31776(13) 0.0517(6) Uani 1 1 d . U . . .
C21 C -0.1384(2) 0.48589(12) 0.64882(14) 0.0494(6) Uani 1 1 d . . . . .
C22 C -0.0484(2) 0.20976(13) 0.43806(14) 0.0516(6) Uani 1 1 d . . . . .
H22 H 0.004753 0.183792 0.422988 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0860(2) 0.35845(13) 0.64402(14) 0.0535(7) Uani 1 1 d . . . . .
H23 H 0.132855 0.330125 0.674433 0.064 Uiso 1 1 calc R . . . .
C24 C -0.6785(2) 0.48632(12) 0.70530(14) 0.0522(7) Uani 1 1 d . . . . .
C25 C -0.0170(2) 0.13800(13) 0.54642(14) 0.0536(7) Uani 1 1 d . . . . .
C27 C -0.0558(2) 0.44078(12) 0.55442(13) 0.0497(6) Uani 1 1 d . . . . .
H27 H -0.103777 0.468423 0.523744 0.060 Uiso 1 1 calc R . . . .
C28 C 0.0092(2) 0.39677(12) 0.66818(14) 0.0525(7) Uani 1 1 d . . . . .
H28 H 0.005399 0.394292 0.714773 0.063 Uiso 1 1 calc R . . . .
C29 C 0.4746(2) 0.13856(12) 0.52779(15) 0.0535(7) Uani 1 1 d . . . . .
C30 C -0.4716(2) 0.34205(12) 0.61856(13) 0.0501(6) Uani 1 1 d . . . . .
H30 H -0.468240 0.298645 0.631083 0.060 Uiso 1 1 calc R . . . .
C31 C -0.4014(2) 0.43091(12) 0.56245(13) 0.0522(6) Uani 1 1 d . . . . .
H31 H -0.350794 0.447862 0.537494 0.063 Uiso 1 1 calc R . . . .
C32 C -0.5493(2) 0.38164(12) 0.63918(13) 0.0493(6) Uani 1 1 d . . . . .
H32 H -0.598205 0.364947 0.665463 0.059 Uiso 1 1 calc R . . . .
C33 C 0.0203(2) 0.40236(13) 0.53036(13) 0.0519(6) Uani 1 1 d . . . . .
H33 H 0.022526 0.403682 0.483449 0.062 Uiso 1 1 calc R . . . .
C34 C -0.4806(2) 0.47032(13) 0.58297(14) 0.0542(7) Uani 1 1 d . . . . .
H34 H -0.483517 0.513830 0.570887 0.065 Uiso 1 1 calc R . . . .
C35 C 0.0695(3) 0.10285(16) 0.51281(17) 0.0730(9) Uani 1 1 d . . . . .
H35A H 0.030574 0.085282 0.468676 0.110 Uiso 1 1 calc GR . . . .
H35B H 0.104979 0.068494 0.542836 0.110 Uiso 1 1 calc GR . . . .
H35C H 0.127315 0.132757 0.505856 0.110 Uiso 1 1 calc GR . . . .
C36 C -0.2070(2) 0.41162(13) 0.73216(14) 0.0555(7) Uani 1 1 d . . . . .
H36 H -0.192997 0.376083 0.706369 0.067 Uiso 1 1 calc R . . . .
C37 C 0.5420(3) 0.15643(15) 0.60122(16) 0.0717(9) Uani 1 1 d . . . . .
H37A H 0.603450 0.185247 0.597892 0.108 Uiso 1 1 calc GR . . . .
H37B H 0.573052 0.117973 0.625609 0.108 Uiso 1 1 calc GR . . . .
H37C H 0.491678 0.177272 0.626136 0.108 Uiso 1 1 calc GR . . . .
C38 C 0.3817(3) 0.08943(14) 0.53367(19) 0.0775(9) Uani 1 1 d . . . . .
H38A H 0.331024 0.107905 0.559958 0.116 Uiso 1 1 calc GR . . . .
H38B H 0.416911 0.051325 0.556890 0.116 Uiso 1 1 calc GR . . . .
H38C H 0.338711 0.078235 0.487869 0.116 Uiso 1 1 calc GR . . . .
C39 C 0.3175(3) 0.28885(16) 0.26130(14) 0.0703(8) Uani 1 1 d . U . . .
H39A H 0.288798 0.245384 0.256124 0.105 Uiso 1 1 calc GR . . . .
H39B H 0.332780 0.303334 0.217952 0.105 Uiso 1 1 calc GR . . . .
H39C H 0.261354 0.316567 0.274223 0.105 Uiso 1 1 calc GR . . . .
C40 C 0.4778(3) 0.35891(15) 0.32090(16) 0.0757(9) Uani 1 1 d . . . . .
H40A H 0.423841 0.389131 0.332215 0.114 Uiso 1 1 calc GR . . . .
H40B H 0.493008 0.369835 0.276447 0.114 Uiso 1 1 calc GR . . . .
H40C H 0.547952 0.360592 0.356022 0.114 Uiso 1 1 calc GR . . . .
C41 C -0.7835(3) 0.51116(15) 0.71064(18) 0.0704(8) Uani 1 1 d . . . . .
H41 H -0.831745 0.529319 0.671576 0.085 Uiso 1 1 calc R . . . .
C42 C -0.1098(3) 0.08931(14) 0.5532(2) 0.0790(10) Uani 1 1 d . . . . .
H42A H -0.164932 0.109746 0.574852 0.118 Uiso 1 1 calc GR . . . .
H42B H -0.075380 0.053487 0.581221 0.118 Uiso 1 1 calc GR . . . .
H42C H -0.147564 0.074098 0.507710 0.118 Uiso 1 1 calc GR . . . .
C43 C 0.0487(3) 0.16078(16) 0.61831(15) 0.0712(8) Uani 1 1 d . . . . .
H43A H 0.106992 0.190989 0.612968 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.083713 0.124318 0.644986 0.107 Uiso 1 1 calc GR . . . .
H43C H -0.003543 0.181333 0.642105 0.107 Uiso 1 1 calc GR . . . .
C44 C -0.2028(3) 0.52486(15) 0.75212(17) 0.0702(9) Uani 1 1 d . . . . .
H44 H -0.185819 0.566421 0.739554 0.084 Uiso 1 1 calc R . . . .
C45 C 0.5578(3) 0.10546(15) 0.49006(19) 0.0792(10) Uani 1 1 d . . . . .
H45A H 0.516921 0.091753 0.444649 0.119 Uiso 1 1 calc GR . . . .
H45B H 0.591615 0.068571 0.516478 0.119 Uiso 1 1 calc GR . . . .
H45C H 0.617127 0.135283 0.485401 0.119 Uiso 1 1 calc GR . . . .
C46 C 0.5140(3) 0.24379(16) 0.29741(17) 0.0808(10) Uani 1 1 d . . . . .
H46A H 0.584401 0.244657 0.332350 0.121 Uiso 1 1 calc GR . . . .
H46B H 0.528619 0.256417 0.253294 0.121 Uiso 1 1 calc GR . . . .
H46C H 0.482761 0.200863 0.293863 0.121 Uiso 1 1 calc GR . . . .
C47 C -0.2733(3) 0.4550(2) 0.82788(17) 0.0803(10) Uani 1 1 d . . . . .
H47 H -0.304243 0.449031 0.866737 0.096 Uiso 1 1 calc R . . . .
C50 C -0.2482(3) 0.51584(19) 0.80909(19) 0.0849(11) Uani 1 1 d . . . . .
H50 H -0.262075 0.551205 0.835161 0.102 Uiso 1 1 calc R . . . .
C51 C -0.6091(3) 0.46033(17) 0.76355(17) 0.0818(10) Uani 1 1 d . . . . .
H51 H -0.537370 0.444117 0.761474 0.098 Uiso 1 1 calc R . . . .
C52 C -0.2532(3) 0.40280(17) 0.78989(16) 0.0727(9) Uani 1 1 d . . . . .
H52 H -0.270481 0.361409 0.802803 0.087 Uiso 1 1 calc R . . . .
C53 C -0.8176(3) 0.50945(19) 0.7723(2) 0.0900(11) Uani 1 1 d . . . . .
H53 H -0.888384 0.526633 0.774996 0.108 Uiso 1 1 calc R . . . .
C54 C -0.7491(4) 0.4830(2) 0.8295(2) 0.0985(13) Uani 1 1 d . . . . .
H54 H -0.772767 0.481676 0.871368 0.118 Uiso 1 1 calc R . . . .
C55 C -0.6448(4) 0.4580(2) 0.82561(19) 0.1127(15) Uani 1 1 d . . . . .
H55 H -0.597711 0.439426 0.864839 0.135 Uiso 1 1 calc R . . . .
C0AA C -0.0698(3) 0.27213(15) 0.32316(14) 0.0609(7) Uani 1 1 d . . . . .
C2AA C -0.0179(4) 0.33857(18) 0.3219(2) 0.1020(13) Uani 1 1 d . . . . .
H2AA H -0.070693 0.370538 0.331142 0.153 Uiso 1 1 calc GR . . . .
H2AB H -0.002335 0.346319 0.276798 0.153 Uiso 1 1 calc GR . . . .
H2AC H 0.052360 0.341070 0.356848 0.153 Uiso 1 1 calc GR . . . .
C3AA C 0.0254(4) 0.22580(19) 0.30995(19) 0.0998(13) Uani 1 1 d . . . . .
H3AA H 0.093036 0.230720 0.346615 0.150 Uiso 1 1 calc GR . . . .
H3AB H 0.043269 0.236110 0.266019 0.150 Uiso 1 1 calc GR . . . .
H3AC H -0.001158 0.181977 0.309053 0.150 Uiso 1 1 calc GR . . . .
C1AA C -0.1742(3) 0.2632(4) 0.26739(18) 0.183(3) Uani 1 1 d . . . . .
H1AA H -0.211999 0.223981 0.275504 0.275 Uiso 1 1 calc GR . . . .
H1AB H -0.153353 0.260684 0.223123 0.275 Uiso 1 1 calc GR . . . .
H1AC H -0.224979 0.299126 0.267283 0.275 Uiso 1 1 calc GR . . . .


_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
O1 H1 0.8200 . ?
O1 C5 1.353(3) . ?
O3 H3 0.8200 . ?
O3 C8 1.348(3) . ?
O57 C21 1.223(3) . ?
O58 C16 1.219(3) . ?
N59 C10 1.416(3) . ?
N59 C14 1.281(3) . ?
N60 C4 1.413(3) . ?
N60 C7 1.276(3) . ?
C1 C21 1.487(3) . ?
C1 C27 1.389(3) . ?
C1 C28 1.385(3) . ?
C2 C5 1.404(3) . ?
C2 C7 1.447(3) . ?
C2 C17 1.393(3) . ?
C3 C8 1.399(3) . ?
C3 C14 1.448(3) . ?
C3 C15 1.398(3) . ?
C4 C23 1.377(3) . ?
C4 C33 1.390(3) . ?
C5 C13 1.404(3) . ?
C6 C8 1.408(3) . ?
C6 C22 1.386(3) . ?
C6 C25 1.533(4) . ?
C7 H7 0.9300 . ?
C9 C17 1.379(3) . ?
C9 C18 1.392(3) . ?
C9 C20 1.530(3) . ?
C10 C30 1.385(3) . ?
C10 C31 1.392(3) . ?
C11 C15 1.377(3) . ?
C11 C22 1.393(4) . ?
C11 C0AA 1.537(3) . ?
C12 C16 1.492(3) . ?
C12 C32 1.394(3) . ?
C12 C34 1.382(3) . ?
C13 C18 1.385(3) . ?
C13 C29 1.543(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C24 1.484(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C21 1.492(3) . ?
C19 C36 1.370(4) . ?
C19 C44 1.386(4) . ?
C20 C39 1.522(4) . ?
C20 C40 1.526(4) . ?
C20 C46 1.535(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C28 1.376(3) . ?
C24 C41 1.383(4) . ?
C24 C51 1.366(4) . ?
C25 C35 1.531(4) . ?
C25 C42 1.527(4) . ?
C25 C43 1.530(4) . ?
C27 H27 0.9300 . ?
C27 C33 1.371(3) . ?
C28 H28 0.9300 . ?
C29 C37 1.533(4) . ?
C29 C38 1.530(4) . ?
C29 C45 1.531(4) . ?
C30 H30 0.9300 . ?
C30 C32 1.368(3) . ?
C31 H31 0.9300 . ?
C31 C34 1.377(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C52 1.383(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C53 1.366(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C50 1.364(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C50 1.365(5) . ?
C47 C52 1.366(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C55 1.383(5) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.350(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.369(5) . ?
C55 H55 0.9300 . ?
C0AA C2AA 1.512(5) . ?
C0AA C3AA 1.555(4) . ?
C0AA C1AA 1.476(5) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?

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
C5 O1 H1 109.5 . . ?
C8 O3 H3 109.5 . . ?
C14 N59 C10 120.2(2) . . ?
C7 N60 C4 120.6(2) . . ?
C27 C1 C21 118.8(2) . . ?
C27 C1 C28 118.2(2) . . ?
C28 C1 C21 122.8(2) . . ?
C5 C2 C7 122.0(2) . . ?
C17 C2 C5 119.9(2) . . ?
C17 C2 C7 118.1(2) . . ?
C8 C3 C14 121.8(2) . . ?
C8 C3 C15 119.5(2) . . ?
C15 C3 C14 118.7(2) . . ?
C23 C4 N60 117.4(2) . . ?
C23 C4 C33 118.5(2) . . ?
C33 C4 N60 124.0(2) . . ?
O1 C5 C2 120.0(2) . . ?
O1 C5 C13 119.6(2) . . ?
C2 C5 C13 120.3(2) . . ?
C8 C6 C25 121.4(2) . . ?
C22 C6 C8 116.4(2) . . ?
C22 C6 C25 122.2(2) . . ?
N60 C7 C2 122.6(2) . . ?
N60 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
O3 C8 C3 119.8(2) . . ?
O3 C8 C6 119.5(2) . . ?
C3 C8 C6 120.7(2) . . ?
C17 C9 C18 116.4(2) . . ?
C17 C9 C20 120.3(2) . . ?
C18 C9 C20 123.3(2) . . ?
C30 C10 N59 118.1(2) . . ?
C30 C10 C31 119.0(2) . . ?
C31 C10 N59 122.8(2) . . ?
C15 C11 C22 116.7(2) . . ?
C15 C11 C0AA 121.1(2) . . ?
C22 C11 C0AA 122.2(2) . . ?
C32 C12 C16 122.5(2) . . ?
C34 C12 C16 119.1(2) . . ?
C34 C12 C32 118.3(2) . . ?
C5 C13 C29 121.6(2) . . ?
C18 C13 C5 116.4(2) . . ?
C18 C13 C29 122.0(2) . . ?
N59 C14 C3 122.8(2) . . ?
N59 C14 H14 118.6 . . ?
C3 C14 H14 118.6 . . ?
C3 C15 H15 119.1 . . ?
C11 C15 C3 121.8(2) . . ?
C11 C15 H15 119.1 . . ?
O58 C16 C12 119.5(2) . . ?
O58 C16 C24 120.0(2) . . ?
C24 C16 C12 120.4(2) . . ?
C2 C17 H17 119.2 . . ?
C9 C17 C2 121.6(2) . . ?
C9 C17 H17 119.2 . . ?
C9 C18 H18 117.3 . . ?
C13 C18 C9 125.3(2) . . ?
C13 C18 H18 117.3 . . ?
C36 C19 C21 123.0(2) . . ?
C36 C19 C44 119.0(2) . . ?
C44 C19 C21 117.9(2) . . ?
C9 C20 C46 111.8(2) . . ?
C39 C20 C9 109.4(2) . . ?
C39 C20 C40 108.8(2) . . ?
C39 C20 C46 108.3(2) . . ?
C40 C20 C9 110.0(2) . . ?
C40 C20 C46 108.5(2) . . ?
O57 C21 C1 119.9(2) . . ?
O57 C21 C19 119.3(2) . . ?
C1 C21 C19 120.8(2) . . ?
C6 C22 C11 124.9(2) . . ?
C6 C22 H22 117.5 . . ?
C11 C22 H22 117.5 . . ?
C4 C23 H23 119.5 . . ?
C28 C23 C4 120.9(2) . . ?
C28 C23 H23 119.5 . . ?
C41 C24 C16 118.6(3) . . ?
C51 C24 C16 123.0(3) . . ?
C51 C24 C41 118.3(3) . . ?
C6 C25 C43 110.6(2) . . ?
C35 C25 C6 111.7(2) . . ?
C35 C25 C43 106.9(2) . . ?
C42 C25 C6 109.4(2) . . ?
C42 C25 C35 107.4(2) . . ?
C42 C25 C43 110.8(2) . . ?
C1 C27 H27 119.5 . . ?
C33 C27 C1 120.9(2) . . ?
C33 C27 H27 119.5 . . ?
C1 C28 H28 119.6 . . ?
C23 C28 C1 120.8(2) . . ?
C23 C28 H28 119.6 . . ?
C37 C29 C13 110.5(2) . . ?
C37 C29 C38 109.0(3) . . ?
C37 C29 C45 107.7(2) . . ?
C38 C29 C13 110.5(2) . . ?
C38 C29 C45 107.6(2) . . ?
C45 C29 C13 111.5(2) . . ?
C10 C30 H30 119.4 . . ?
C32 C30 C10 121.1(2) . . ?
C32 C30 H30 119.4 . . ?
C10 C31 H31 120.3 . . ?
C34 C31 C10 119.5(2) . . ?
C34 C31 H31 120.3 . . ?
C12 C32 H32 119.8 . . ?
C30 C32 C12 120.4(2) . . ?
C30 C32 H32 119.8 . . ?
C4 C33 H33 119.7 . . ?
C27 C33 C4 120.6(2) . . ?
C27 C33 H33 119.7 . . ?
C12 C34 C31 121.7(2) . . ?
C12 C34 H34 119.2 . . ?
C31 C34 H34 119.2 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C36 H36 119.9 . . ?
C19 C36 C52 120.2(3) . . ?
C52 C36 H36 119.9 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C39 H39A 109.5 . . ?
C20 C39 H39B 109.5 . . ?
C20 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 H41 119.5 . . ?
C53 C41 C24 121.1(3) . . ?
C53 C41 H41 119.5 . . ?
C25 C42 H42A 109.5 . . ?
C25 C42 H42B 109.5 . . ?
C25 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C25 C43 H43A 109.5 . . ?
C25 C43 H43B 109.5 . . ?
C25 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 C44 H44 119.7 . . ?
C50 C44 C19 120.5(3) . . ?
C50 C44 H44 119.7 . . ?
C29 C45 H45A 109.5 . . ?
C29 C45 H45B 109.5 . . ?
C29 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C46 H46A 109.5 . . ?
C20 C46 H46B 109.5 . . ?
C20 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 H47 119.8 . . ?
C50 C47 C52 120.3(3) . . ?
C52 C47 H47 119.8 . . ?
C44 C50 H50 120.0 . . ?
C47 C50 C44 120.1(3) . . ?
C47 C50 H50 120.0 . . ?
C24 C51 H51 119.8 . . ?
C24 C51 C55 120.3(3) . . ?
C55 C51 H51 119.8 . . ?
C36 C52 H52 120.1 . . ?
C47 C52 C36 119.8(3) . . ?
C47 C52 H52 120.1 . . ?
C41 C53 H53 119.8 . . ?
C54 C53 C41 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C51 C55 H55 119.9 . . ?
C54 C55 C51 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C11 C0AA C3AA 111.8(3) . . ?
C2AA C0AA C11 109.8(2) . . ?
C2AA C0AA C3AA 103.8(3) . . ?
C1AA C0AA C11 109.7(2) . . ?
C1AA C0AA C2AA 112.5(4) . . ?
C1AA C0AA C3AA 109.1(3) . . ?
C0AA C2AA H2AA 109.5 . . ?
C0AA C2AA H2AB 109.5 . . ?
C0AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C0AA C3AA H3AA 109.5 . . ?
C0AA C3AA H3AB 109.5 . . ?
C0AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C13 C18 179.2(2) . . . . ?
O1 C5 C13 C29 -0.9(4) . . . . ?
O58 C16 C24 C41 22.6(4) . . . . ?
O58 C16 C24 C51 -155.4(3) . . . . ?
N59 C10 C30 C32 178.8(2) . . . . ?
N59 C10 C31 C34 -179.1(2) . . . . ?
N60 C4 C23 C28 179.3(2) . . . . ?
N60 C4 C33 C27 -179.2(2) . . . . ?
C1 C27 C33 C4 -1.1(4) . . . . ?
C2 C5 C13 C18 -1.7(4) . . . . ?
C2 C5 C13 C29 178.2(2) . . . . ?
C4 N60 C7 C2 -177.6(2) . . . . ?
C4 C23 C28 C1 0.5(4) . . . . ?
C5 C2 C7 N60 -5.0(4) . . . . ?
C5 C2 C17 C9 1.2(4) . . . . ?
C5 C13 C18 C9 0.6(4) . . . . ?
C5 C13 C29 C37 -59.3(3) . . . . ?
C5 C13 C29 C38 61.4(3) . . . . ?
C5 C13 C29 C45 -179.1(3) . . . . ?
C7 N60 C4 C23 -156.1(3) . . . . ?
C7 N60 C4 C33 25.7(4) . . . . ?
C7 C2 C5 O1 -0.9(4) . . . . ?
C7 C2 C5 C13 -180.0(2) . . . . ?
C7 C2 C17 C9 -178.0(2) . . . . ?
C8 C3 C14 N59 -1.0(4) . . . . ?
C8 C3 C15 C11 -0.4(4) . . . . ?
C8 C6 C22 C11 -0.4(4) . . . . ?
C8 C6 C25 C35 -178.3(2) . . . . ?
C8 C6 C25 C42 62.9(3) . . . . ?
C8 C6 C25 C43 -59.4(3) . . . . ?
C10 N59 C14 C3 179.3(2) . . . . ?
C10 C30 C32 C12 -0.1(4) . . . . ?
C10 C31 C34 C12 1.1(4) . . . . ?
C12 C16 C24 C41 -158.9(3) . . . . ?
C12 C16 C24 C51 23.1(4) . . . . ?
C14 N59 C10 C30 148.6(3) . . . . ?
C14 N59 C10 C31 -34.4(4) . . . . ?
C14 C3 C8 O3 0.0(4) . . . . ?
C14 C3 C8 C6 -179.8(2) . . . . ?
C14 C3 C15 C11 179.9(2) . . . . ?
C15 C3 C8 O3 -179.7(2) . . . . ?
C15 C3 C8 C6 0.5(4) . . . . ?
C15 C3 C14 N59 178.7(2) . . . . ?
C15 C11 C22 C6 0.5(4) . . . . ?
C15 C11 C0AA C2AA 61.8(4) . . . . ?
C15 C11 C0AA C3AA 176.5(3) . . . . ?
C15 C11 C0AA C1AA -62.4(4) . . . . ?
C16 C12 C32 C30 175.1(3) . . . . ?
C16 C12 C34 C31 -175.7(3) . . . . ?
C16 C24 C41 C53 -178.5(3) . . . . ?
C16 C24 C51 C55 179.3(3) . . . . ?
C17 C2 C5 O1 179.9(2) . . . . ?
C17 C2 C5 C13 0.9(4) . . . . ?
C17 C2 C7 N60 174.2(2) . . . . ?
C17 C9 C18 C13 1.3(4) . . . . ?
C17 C9 C20 C39 -61.8(3) . . . . ?
C17 C9 C20 C40 57.6(3) . . . . ?
C17 C9 C20 C46 178.2(3) . . . . ?
C18 C9 C17 C2 -2.2(4) . . . . ?
C18 C9 C20 C39 116.6(3) . . . . ?
C18 C9 C20 C40 -124.0(3) . . . . ?
C18 C9 C20 C46 -3.4(4) . . . . ?
C18 C13 C29 C37 120.6(3) . . . . ?
C18 C13 C29 C38 -118.7(3) . . . . ?
C18 C13 C29 C45 0.8(4) . . . . ?
C19 C36 C52 C47 -0.2(5) . . . . ?
C19 C44 C50 C47 0.0(5) . . . . ?
C20 C9 C17 C2 176.2(2) . . . . ?
C20 C9 C18 C13 -177.1(2) . . . . ?
C21 C1 C27 C33 174.4(2) . . . . ?
C21 C1 C28 C23 -173.9(2) . . . . ?
C21 C19 C36 C52 -176.2(3) . . . . ?
C21 C19 C44 C50 176.5(3) . . . . ?
C22 C6 C8 O3 -179.9(2) . . . . ?
C22 C6 C8 C3 -0.1(4) . . . . ?
C22 C6 C25 C35 3.2(4) . . . . ?
C22 C6 C25 C42 -115.6(3) . . . . ?
C22 C6 C25 C43 122.1(3) . . . . ?
C22 C11 C15 C3 -0.1(4) . . . . ?
C22 C11 C0AA C2AA -119.4(3) . . . . ?
C22 C11 C0AA C3AA -4.7(4) . . . . ?
C22 C11 C0AA C1AA 116.5(4) . . . . ?
C23 C4 C33 C27 2.7(4) . . . . ?
C24 C41 C53 C54 -0.4(6) . . . . ?
C24 C51 C55 C54 -1.3(6) . . . . ?
C25 C6 C8 O3 1.5(4) . . . . ?
C25 C6 C8 C3 -178.7(2) . . . . ?
C25 C6 C22 C11 178.1(2) . . . . ?
C27 C1 C21 O57 -22.7(4) . . . . ?
C27 C1 C21 C19 158.0(2) . . . . ?
C27 C1 C28 C23 1.1(4) . . . . ?
C28 C1 C21 O57 152.2(3) . . . . ?
C28 C1 C21 C19 -27.2(4) . . . . ?
C28 C1 C27 C33 -0.8(4) . . . . ?
C29 C13 C18 C9 -179.3(2) . . . . ?
C30 C10 C31 C34 -2.2(4) . . . . ?
C31 C10 C30 C32 1.7(4) . . . . ?
C32 C12 C16 O58 -141.3(3) . . . . ?
C32 C12 C16 C24 40.2(4) . . . . ?
C32 C12 C34 C31 0.6(4) . . . . ?
C33 C4 C23 C28 -2.4(4) . . . . ?
C34 C12 C16 O58 34.8(4) . . . . ?
C34 C12 C16 C24 -143.7(3) . . . . ?
C34 C12 C32 C30 -1.1(4) . . . . ?
C36 C19 C21 O57 146.9(3) . . . . ?
C36 C19 C21 C1 -33.8(4) . . . . ?
C36 C19 C44 C50 -0.1(5) . . . . ?
C41 C24 C51 C55 1.3(5) . . . . ?
C41 C53 C54 C55 0.3(7) . . . . ?
C44 C19 C21 O57 -29.6(4) . . . . ?
C44 C19 C21 C1 149.7(3) . . . . ?
C44 C19 C36 C52 0.2(4) . . . . ?
C50 C47 C52 C36 0.1(5) . . . . ?
C51 C24 C41 C53 -0.4(5) . . . . ?
C52 C47 C50 C44 0.0(6) . . . . ?
C53 C54 C55 C51 0.5(7) . . . . ?
C0AA C11 C15 C3 178.8(2) . . . . ?
C0AA C11 C22 C6 -178.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0degC
_database_code_depnum_ccdc_archive 'CCDC 1959794'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_0degC               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 34% Check
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_0degC               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       14 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C28 H31 N O2)'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9560(7)
_cell_length_b                   20.6140(14)
_cell_length_c                   19.6672(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.850(7)
_cell_angle_gamma                90
_cell_volume                     4725.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11795
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43852
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.986
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075

_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3673
_reflns_number_total             10752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         10752
_refine_ls_number_restraints     599
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+2.3108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1A-C4AB
 1.395 with sigma of 0.02
 C2-C0AA
 1.395 with sigma of 0.02
3. Restrained planarity
 C2, C1AA, C15, C0AA, C3, C2AA
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C10 \\sim C14 \\sim C7 \\sim C012 \\sim C8 \\sim C013: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C012 \\sim C7A \\sim C10A \\sim C013 \\sim C14A \\sim C8A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C011 \\sim C5A \\sim C9A \\sim C014 \\sim C13A \\sim C6A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C6 \\sim C011 \\sim C5 \\sim C9 \\sim C014 \\sim C13: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C1A \\sim C4AB \\sim C12A \\sim C5AB \\sim C6AB \\sim C3AB: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C1 \\sim C4AA \\sim C12 \\sim C5AA \\sim C6AA \\sim C3AA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C2 \\sim C15 \\sim C2AA \\sim C3 \\sim C1AA \\sim C0AA: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C2A \\sim C0AB \\sim C1AB \\sim C3A \\sim C15A \\sim C2AB: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) = Uanis(C0AA)
Uanis(C1A) = Uanis(C1)
Uanis(C2) = Uanis(C2A)
Uanis(C5AB) = Uanis(C5AA)
Uanis(C3) = Uanis(C3A)
Uanis(C9) = Uanis(C9A)
Uanis(C6AA) = Uanis(C6AB)
Uanis(C038) = Uanis(C031)
5. Rigid body (RIGU) restrains
 C10, C14, C7, C012, C8, C013
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C012, C7A, C10A, C013, C14A, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C011, C5A, C9A, C014, C13A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C011, C5, C9, C014, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C4AB, C12A, C5AB, C6AB, C3AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C4AA, C12, C5AA, C6AA, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C2AA, C15, C3, C1AA, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C3A, C15A, C2AB, C1AB, C0AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N003, C011
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C008, C009
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C007, C010
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C018, C024
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C017, C023
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C031, C034
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C14A)=Sof(H14A)=Sof(C8A)=Sof(H8A)=Sof(C10A)=Sof(H10A)=Sof(C7A)=Sof(H7A)=
 Sof(C5AB)=Sof(H5AB)=Sof(C6AB)=Sof(H6AB)=Sof(C3AB)=Sof(H3AB)=Sof(C1A)=Sof(C4AB)=
 Sof(H4AB)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C14)=Sof(H14)=Sof(C1)=
 Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=Sof(C3AA)=Sof(H3AA)=Sof(C4AA)=
 Sof(H4AA)=Sof(C12)=Sof(H12)=FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C13A)=Sof(H13A)=
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=Sof(C0AA)=
 Sof(H0AA)=Sof(C15)=Sof(H15)=1-FVAR(2)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C9)=Sof(H9)=Sof(C13)=Sof(H13)=Sof(C2A)=
 Sof(C2AB)=Sof(H2AB)=Sof(C15A)=Sof(H15A)=Sof(C3A)=Sof(H3A)=Sof(C1AB)=Sof(H1AB)=
 Sof(C0AB)=Sof(H0AB)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C019(H019), C020(H020), C023(H023), C024(H024),
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C14A(H14A), C8A(H8A), C10A(H10A), C7A(H7A), C9A(H9A), C5A(H5A), C6A(H6A),
 C13A(H13A), C3(H3), C1AA(H1AA), C2AA(H2AA), C0AA(H0AA), C15(H15), C2AB(H2AB),
 C15A(H15A), C3A(H3A), C1AB(H1AB), C0AB(H0AB), C5AA(H5AA), C6AA(H6AA),
 C3AA(H3AA), C4AA(H4AA), C12(H12), C6AB(H6AB), C3AB(H3AB), C4AB(H4AB),
 C12A(H12A)
7.b Idealised Me refined as rotating group:
 C033(H03J,H03K,H03L), C034(H03A,H03B,H03C), C035(H03D,H03E,H03F), C036(H03M,
 H03N,H03O), C037(H03P,H03Q,H03R), C038(H03G,H03H,H03I), C041(H04G,H04H,H04I),
 C042(H04A,H04B,H04C), C045(H04J,H04K,H04L), C046(H04D,H04E,H04F), C055(H05A,
 H05B,H05C), C056(H05D,H05E,H05F)
7.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3172(3) 0.27716(18) 0.08009(17) 0.0610(10) Uani 1 1 d . . . . .
H001 H 0.263613 0.253912 0.084578 0.092 Uiso 1 1 calc GR . . . .
O002 O 0.8173(3) 0.27693(18) 0.08082(17) 0.0619(10) Uani 1 1 d . . . . .
H002 H 0.777092 0.247689 0.090591 0.093 Uiso 1 1 calc GR . . . .
N003 N 0.1797(3) 0.1785(2) 0.05839(19) 0.0495(10) Uani 1 1 d . U . . .
N004 N 0.6800(3) 0.1782(2) 0.05880(19) 0.0481(10) Uani 1 1 d . . . . .
C005 C 0.9233(4) 0.3030(2) -0.0041(3) 0.0530(13) Uani 1 1 d . . . . .
C006 C 0.4280(4) 0.3025(2) -0.0039(3) 0.0492(13) Uani 1 1 d . . . . .
C007 C 0.7976(4) 0.2095(2) -0.0198(2) 0.0466(12) Uani 1 1 d . U . . .
C008 C 0.2981(4) 0.2093(3) -0.0195(2) 0.0477(12) Uani 1 1 d . U . . .
C009 C 0.3472(4) 0.2628(2) 0.0194(2) 0.0485(12) Uani 1 1 d . U . . .
C010 C 0.8454(4) 0.2635(2) 0.0200(2) 0.0471(12) Uani 1 1 d . U . . .
C011 C 0.0983(4) 0.1363(3) 0.0775(2) 0.0478(11) Uani 1 1 d . U . . .
C012 C 0.5989(4) 0.1359(2) 0.0783(2) 0.0447(11) Uani 1 1 d . U . . .
C013 C 0.4398(4) 0.0573(3) 0.1228(2) 0.0497(12) Uani 1 1 d . U . . .
C014 C -0.0592(4) 0.0562(3) 0.1229(2) 0.0503(12) Uani 1 1 d . U . . .
C015 C 0.2159(4) 0.1676(2) 0.0031(2) 0.0475(12) Uani 1 1 d . . . . .
H015 H 0.188322 0.131457 -0.023777 0.057 Uiso 1 1 calc R . . . .
C016 C 0.7164(4) 0.1674(2) 0.0034(2) 0.0529(13) Uani 1 1 d . . . . .
H016 H 0.689715 0.130878 -0.023056 0.064 Uiso 1 1 calc R . . . .
C017 C 0.9047(5) 0.2333(3) -0.1082(3) 0.0615(15) Uani 1 1 d . U . . .
C018 C 0.4031(4) 0.2334(3) -0.1083(2) 0.0488(12) Uani 1 1 d . U . . .
C019 C 0.8280(4) 0.1950(3) -0.0826(2) 0.0560(14) Uani 1 1 d . . . . .
H019 H 0.796036 0.158810 -0.107890 0.067 Uiso 1 1 calc R . . . .
C020 C 0.3276(4) 0.1954(3) -0.0824(2) 0.0539(13) Uani 1 1 d . . . . .
H020 H 0.295426 0.159248 -0.107752 0.065 Uiso 1 1 calc R . . . .
O021 O 0.3203(4) -0.0346(2) 0.1055(2) 0.0904(15) Uani 1 1 d . . . . .
O022 O -0.1786(4) -0.0343(2) 0.1067(2) 0.0887(14) Uani 1 1 d . . . . .
C023 C 0.9494(4) 0.2861(3) -0.0671(3) 0.0597(14) Uani 1 1 d . U . . .
H023 H 1.001230 0.312308 -0.083196 0.072 Uiso 1 1 calc R . . . .
C024 C 0.4519(4) 0.2857(3) -0.0673(2) 0.0532(13) Uani 1 1 d . U . . .
H024 H 0.504460 0.311162 -0.083740 0.064 Uiso 1 1 calc R . . . .
C025 C 0.3566(4) 0.0109(2) 0.1433(3) 0.0511(13) Uani 1 1 d . . . . .
C026 C -0.1421(5) 0.0116(3) 0.1436(3) 0.0580(14) Uani 1 1 d . . . . .
C029 C 0.9318(5) 0.2175(3) -0.1787(3) 0.0680(17) Uani 1 1 d . . . . .
C030 C 0.4313(5) 0.2180(3) -0.1792(3) 0.0672(16) Uani 1 1 d . . . . .
C031 C 0.4819(5) 0.3620(3) 0.0392(3) 0.0784(13) Uani 1 1 d . U . . .
C032 C 0.9796(4) 0.3616(2) 0.0376(3) 0.0546(12) Uani 1 1 d . . . . .
C033 C 1.0445(5) 0.3412(3) 0.1109(3) 0.0784(18) Uani 1 1 d . . . . .
H03J H 0.991832 0.321942 0.135340 0.118 Uiso 1 1 calc GR . . . .
H03K H 1.079348 0.378685 0.135950 0.118 Uiso 1 1 calc GR . . . .
H03L H 1.102894 0.310341 0.107078 0.118 Uiso 1 1 calc GR . . . .
C034 C 0.5470(5) 0.3415(3) 0.1113(3) 0.0796(18) Uani 1 1 d . U . . .
H03A H 0.495652 0.319890 0.135085 0.119 Uiso 1 1 calc GR . . . .
H03B H 0.578701 0.379100 0.137407 0.119 Uiso 1 1 calc GR . . . .
H03C H 0.607911 0.312467 0.107061 0.119 Uiso 1 1 calc GR . . . .
C035 C 0.3870(5) 0.4116(3) 0.0440(4) 0.098(2) Uani 1 1 d . . . . .
H03D H 0.349144 0.425231 -0.002026 0.147 Uiso 1 1 calc GR . . . .
H03E H 0.420729 0.448622 0.070522 0.147 Uiso 1 1 calc GR . . . .
H03F H 0.332217 0.391884 0.066618 0.147 Uiso 1 1 calc GR . . . .
C036 C 0.8874(5) 0.4110(3) 0.0449(3) 0.0826(19) Uani 1 1 d . . . . .
H03M H 0.848138 0.425566 -0.000522 0.124 Uiso 1 1 calc GR . . . .
H03N H 0.922722 0.447379 0.071826 0.124 Uiso 1 1 calc GR . . . .
H03O H 0.833434 0.391053 0.067982 0.124 Uiso 1 1 calc GR . . . .
C037 C 1.0681(5) 0.3971(3) 0.0038(4) 0.100(2) Uani 1 1 d . . . . .
H03P H 1.131650 0.368728 0.003487 0.149 Uiso 1 1 calc GR . . . .
H03Q H 1.094952 0.435316 0.030297 0.149 Uiso 1 1 calc GR . . . .
H03R H 1.032339 0.409067 -0.043127 0.149 Uiso 1 1 calc GR . . . .
C038 C 0.5653(5) 0.3954(3) 0.0023(3) 0.0784(13) Uani 1 1 d . . . . .
H03G H 0.620903 0.364512 -0.006021 0.118 Uiso 1 1 calc GR . . . .
H03H H 0.603747 0.429934 0.031008 0.118 Uiso 1 1 calc GR . . . .
H03I H 0.523967 0.412765 -0.041374 0.118 Uiso 1 1 calc GR . . . .
C041 C 0.9828(6) 0.1508(4) -0.1781(3) 0.093(2) Uani 1 1 d . . . . .
H04G H 1.055777 0.149768 -0.145652 0.139 Uiso 1 1 calc GR . . . .
H04H H 0.992831 0.140370 -0.223910 0.139 Uiso 1 1 calc GR . . . .
H04I H 0.932259 0.119740 -0.164297 0.139 Uiso 1 1 calc GR . . . .
C042 C 0.4838(6) 0.1497(4) -0.1773(3) 0.097(2) Uani 1 1 d . . . . .
H04A H 0.552167 0.147674 -0.140903 0.146 Uiso 1 1 calc GR . . . .
H04B H 0.502428 0.140528 -0.221307 0.146 Uiso 1 1 calc GR . . . .
H04C H 0.429493 0.118289 -0.168385 0.146 Uiso 1 1 calc GR . . . .
C045 C 0.8225(5) 0.2215(5) -0.2351(3) 0.137(4) Uani 1 1 d . . . . .
H04J H 0.766062 0.192757 -0.223865 0.206 Uiso 1 1 calc GR . . . .
H04K H 0.838380 0.209165 -0.279055 0.206 Uiso 1 1 calc GR . . . .
H04L H 0.793881 0.265168 -0.238033 0.206 Uiso 1 1 calc GR . . . .
C046 C 0.3222(5) 0.2182(4) -0.2364(3) 0.108(3) Uani 1 1 d . . . . .
H04D H 0.266299 0.190314 -0.223218 0.162 Uiso 1 1 calc GR . . . .
H04E H 0.339084 0.202956 -0.279082 0.162 Uiso 1 1 calc GR . . . .
H04F H 0.292373 0.261579 -0.242832 0.162 Uiso 1 1 calc GR . . . .
C055 C 0.5188(6) 0.2663(4) -0.1976(3) 0.108(3) Uani 1 1 d . . . . .
H05A H 0.485839 0.308961 -0.203014 0.163 Uiso 1 1 calc GR . . . .
H05B H 0.538209 0.253241 -0.240425 0.163 Uiso 1 1 calc GR . . . .
H05C H 0.586803 0.266705 -0.160882 0.163 Uiso 1 1 calc GR . . . .
C056 C 1.0209(6) 0.2647(3) -0.1963(3) 0.097(2) Uani 1 1 d . . . . .
H05D H 0.993769 0.308431 -0.195083 0.146 Uiso 1 1 calc GR . . . .
H05E H 1.032372 0.255290 -0.242093 0.146 Uiso 1 1 calc GR . . . .
H05F H 1.092246 0.259907 -0.162787 0.146 Uiso 1 1 calc GR . . . .
C5 C 0.0293(9) 0.1591(5) 0.1186(5) 0.048(2) Uani 0.515(4) 1 d . U P A 1
H5 H 0.033945 0.202563 0.131507 0.058 Uiso 0.515(4) 1 calc R . P A 1
C6 C 0.0960(9) 0.0693(6) 0.0616(6) 0.066(3) Uani 0.515(4) 1 d . U P A 1
H6 H 0.147164 0.052089 0.037086 0.079 Uiso 0.515(4) 1 calc R . P A 1
C7 C 0.5277(10) 0.1564(6) 0.1202(6) 0.046(3) Uani 0.471(5) 1 d . U P B 1
H7 H 0.533123 0.198809 0.136621 0.055 Uiso 0.471(5) 1 calc R . P B 1
C8 C 0.5989(8) 0.0680(5) 0.0634(4) 0.038(2) Uani 0.471(5) 1 d . U P B 1
H8 H 0.651136 0.050884 0.039585 0.046 Uiso 0.471(5) 1 calc R . P B 1
C9 C -0.0472(8) 0.1193(4) 0.1417(4) 0.0404(14) Uani 0.515(4) 1 d . U P A 1
H9 H -0.091522 0.136319 0.170759 0.048 Uiso 0.515(4) 1 calc R . P A 1
C10 C 0.4477(12) 0.1147(7) 0.1383(6) 0.058(3) Uani 0.471(5) 1 d . U P B 1
H10 H 0.397431 0.131494 0.163739 0.070 Uiso 0.471(5) 1 calc R . P B 1
C13 C 0.0177(9) 0.0302(5) 0.0828(5) 0.061(3) Uani 0.515(4) 1 d . U P A 1
H13 H 0.014145 -0.013652 0.071250 0.073 Uiso 0.515(4) 1 calc R . P A 1
C14 C 0.5200(10) 0.0277(5) 0.0849(5) 0.050(2) Uani 0.471(5) 1 d . U P B 1
H14 H 0.517974 -0.016564 0.075583 0.059 Uiso 0.471(5) 1 calc R . P B 1
C14A C 0.4474(9) 0.0584(5) 0.0555(5) 0.059(3) Uani 0.529(5) 1 d . U P B 2
H14A H 0.399519 0.031168 0.024275 0.071 Uiso 0.529(5) 1 calc R . P B 2
C8A C 0.5229(9) 0.0982(5) 0.0303(5) 0.054(2) Uani 0.529(5) 1 d . U P B 2
H8A H 0.522727 0.099487 -0.017015 0.065 Uiso 0.529(5) 1 calc R . P B 2
C10A C 0.5062(11) 0.1055(7) 0.1669(7) 0.068(3) Uani 0.529(5) 1 d . U P B 2
H10A H 0.494450 0.111872 0.211563 0.081 Uiso 0.529(5) 1 calc R . P B 2
C7A C 0.5880(10) 0.1432(7) 0.1442(6) 0.068(4) Uani 0.529(5) 1 d . U P B 2
H7A H 0.633655 0.172466 0.174062 0.081 Uiso 0.529(5) 1 calc R . P B 2
C9A C 0.0122(8) 0.1006(5) 0.1694(4) 0.0404(14) Uani 0.485(4) 1 d . U P A 2
H9A H 0.007558 0.102971 0.215951 0.048 Uiso 0.485(4) 1 calc R . P A 2
C5A C 0.0858(8) 0.1387(5) 0.1454(5) 0.042(2) Uani 0.485(4) 1 d . U P A 2
H5A H 0.130304 0.167971 0.175899 0.050 Uiso 0.485(4) 1 calc R . P A 2
C6A C 0.0203(9) 0.0973(6) 0.0303(5) 0.054(3) Uani 0.485(4) 1 d . U P A 2
H6A H 0.022318 0.097036 -0.016736 0.065 Uiso 0.485(4) 1 calc R . P A 2
C13A C -0.0582(8) 0.0600(5) 0.0532(5) 0.044(2) Uani 0.485(4) 1 d . U P A 2
H13A H -0.112054 0.036718 0.021038 0.053 Uiso 0.485(4) 1 calc R . P A 2
C2 C -0.1751(16) 0.0173(11) 0.2054(10) 0.0519(16) Uani 0.485(4) 1 d D U P A 1
C3 C -0.2737(16) 0.0448(9) 0.3298(11) 0.082(3) Uani 0.485(4) 1 d . U P A 1
H3 H -0.304469 0.050191 0.368909 0.099 Uiso 0.485(4) 1 calc R . P A 1
C1AA C -0.2467(11) -0.0164(8) 0.3087(8) 0.087(5) Uani 0.485(4) 1 d . U P A 1
H1AA H -0.258094 -0.052147 0.335188 0.104 Uiso 0.485(4) 1 calc R . P A 1
C2AA C -0.2059(8) 0.0871(5) 0.2323(4) 0.048(2) Uani 0.485(4) 1 d . U P A 1
H2AA H -0.191349 0.123368 0.207466 0.057 Uiso 0.485(4) 1 calc R . P A 1
C0AA C -0.2040(8) -0.0261(5) 0.2508(5) 0.0519(16) Uani 0.485(4) 1 d D U P A 1
H0AA H -0.192712 -0.069319 0.240614 0.062 Uiso 0.485(4) 1 calc R . P A 1
C15 C -0.2534(8) 0.0974(6) 0.2906(5) 0.064(3) Uani 0.485(4) 1 d . U P A 1
H15 H -0.270991 0.139193 0.302802 0.077 Uiso 0.485(4) 1 calc R . P A 1
C2A C -0.1872(17) 0.0239(10) 0.2130(10) 0.0519(16) Uani 0.515(4) 1 d . U P A 2
C2AB C -0.1109(10) 0.0405(6) 0.2650(6) 0.084(4) Uani 0.515(4) 1 d . U P A 2
H2AB H -0.036005 0.050046 0.262113 0.100 Uiso 0.515(4) 1 calc R . P A 2
C15A C -0.1479(13) 0.0435(8) 0.3269(6) 0.109(5) Uani 0.515(4) 1 d . U P A 2
H15A H -0.101428 0.061330 0.366784 0.130 Uiso 0.515(4) 1 calc R . P A 2
C3A C -0.2605(19) 0.0183(8) 0.3282(11) 0.082(3) Uani 0.515(4) 1 d . U P A 2
H3A H -0.291093 0.023463 0.367370 0.099 Uiso 0.515(4) 1 calc R . P A 2
C1AB C -0.3153(12) -0.0105(8) 0.2758(7) 0.090(4) Uani 0.515(4) 1 d . U P A 2
H1AB H -0.382040 -0.032108 0.279368 0.108 Uiso 0.515(4) 1 calc R . P A 2
C0AB C -0.2833(9) -0.0124(6) 0.2121(6) 0.070(3) Uani 0.515(4) 1 d . U P A 2
H0AB H -0.322452 -0.035648 0.173589 0.084 Uiso 0.515(4) 1 calc R . P A 2
C1 C 0.322(4) 0.0123(11) 0.2061(19) 0.050(2) Uani 0.471(5) 1 d . U P B 1
C5AA C 0.2558(18) 0.0178(10) 0.3339(11) 0.082(3) Uani 0.471(5) 1 d . U P B 1
H5AA H 0.235500 0.018201 0.376935 0.098 Uiso 0.471(5) 1 calc R . P B 1
C6AA C 0.1786(12) -0.0079(7) 0.2738(6) 0.078(3) Uani 0.471(5) 1 d . U P B 1
H6AA H 0.106049 -0.022687 0.276109 0.094 Uiso 0.471(5) 1 calc R . P B 1
C3AA C 0.2142(11) -0.0098(7) 0.2144(6) 0.066(3) Uani 0.471(5) 1 d . U P B 1
H3AA H 0.164277 -0.026911 0.175384 0.080 Uiso 0.471(5) 1 calc R . P B 1
C4AA C 0.3916(12) 0.0416(7) 0.2655(6) 0.084(4) Uani 0.471(5) 1 d . U P B 1
H4AA H 0.460335 0.061279 0.262291 0.101 Uiso 0.471(5) 1 calc R . P B 1
C12 C 0.3584(14) 0.0413(9) 0.3277(6) 0.107(5) Uani 0.471(5) 1 d . U P B 1
H12 H 0.408186 0.057923 0.366999 0.128 Uiso 0.471(5) 1 calc R . P B 1
C5AB C 0.2222(15) 0.0451(9) 0.3276(9) 0.082(3) Uani 0.529(5) 1 d . U P B 2
H5AB H 0.198(7) 0.051(4) 0.375(5) 0.098 Uiso 0.529(5) 1 d R . P B 2
C6AB C 0.2440(11) -0.0179(8) 0.3066(7) 0.078(3) Uani 0.529(5) 1 d . U P B 2
H6AB H 0.229445 -0.053592 0.332151 0.094 Uiso 0.529(5) 1 calc R . P B 2
C3AB C 0.2871(11) -0.0264(6) 0.2475(7) 0.078(3) Uani 0.529(5) 1 d . U P B 2
H3AB H 0.296492 -0.067972 0.231276 0.094 Uiso 0.529(5) 1 calc R . P B 2
C1A C 0.316(3) 0.0261(10) 0.2131(17) 0.050(2) Uani 0.529(5) 1 d D U P B 2
C4AB C 0.2922(9) 0.0884(5) 0.2333(5) 0.067(3) Uani 0.529(5) 1 d D U P B 2
H4AB H 0.305918 0.124392 0.207776 0.081 Uiso 0.529(5) 1 calc R . P B 2
C12A C 0.2484(9) 0.0955(6) 0.2917(5) 0.078(3) Uani 0.529(5) 1 d . U P B 2
H12A H 0.236577 0.137195 0.306888 0.093 Uiso 0.529(5) 1 calc R . 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
O001 C009 1.353(5) . ?
O002 C010 1.342(5) . ?
N003 C011 1.416(5) . ?
N003 C015 1.277(5) . ?
N004 C012 1.418(5) . ?
N004 C016 1.279(5) . ?
C005 C010 1.397(6) . ?
C005 C023 1.388(6) . ?
C005 C032 1.530(7) . ?
C006 C009 1.419(6) . ?
C006 C024 1.384(6) . ?
C006 C031 1.547(7) . ?
C007 C010 1.407(6) . ?
C007 C016 1.450(6) . ?
C007 C019 1.394(6) . ?
C008 C009 1.395(6) . ?
C008 C015 1.448(6) . ?
C008 C020 1.390(6) . ?
C011 C5 1.361(10) . ?
C011 C6 1.414(12) . ?
C011 C5A 1.378(9) . ?
C011 C6A 1.412(11) . ?
C012 C7 1.376(12) . ?
C012 C8 1.431(10) . ?
C012 C8A 1.394(10) . ?
C012 C7A 1.339(12) . ?
C013 C025 1.499(6) . ?
C013 C10 1.221(14) . ?
C013 C14 1.471(11) . ?
C013 C14A 1.347(9) . ?
C013 C10A 1.437(12) . ?
C014 C026 1.475(7) . ?
C014 C9 1.352(10) . ?
C014 C13 1.441(11) . ?
C014 C9A 1.434(10) . ?
C014 C13A 1.377(9) . ?
C017 C019 1.387(6) . ?
C017 C023 1.389(7) . ?
C017 C029 1.528(7) . ?
C018 C020 1.375(6) . ?
C018 C024 1.395(7) . ?
C018 C030 1.539(6) . ?
O021 C025 1.215(6) . ?
O022 C026 1.213(6) . ?
C025 C1 1.39(3) . ?
C025 C1A 1.59(3) . ?
C026 C2 1.363(19) . ?
C026 C2A 1.594(18) . ?
C029 C041 1.502(9) . ?
C029 C045 1.517(8) . ?
C029 C056 1.539(8) . ?
C030 C042 1.538(8) . ?
C030 C046 1.521(7) . ?
C030 C055 1.545(8) . ?
C031 C034 1.519(8) . ?
C031 C035 1.546(8) . ?
C031 C038 1.522(7) . ?
C032 C033 1.536(7) . ?
C032 C036 1.531(7) . ?
C032 C037 1.550(7) . ?
C5 C9 1.377(12) . ?
C6 C13 1.370(13) . ?
C7 C10 1.390(16) . ?
C8 C14 1.391(13) . ?
C14A C8A 1.390(12) . ?
C10A C7A 1.397(15) . ?
C9A C5A 1.341(12) . ?
C6A C13A 1.364(13) . ?
C2 C2AA 1.60(2) . ?
C2 C0AA 1.360(17) . ?
C3 C1AA 1.39(2) . ?
C3 C15 1.38(2) . ?
C1AA C0AA 1.363(17) . ?
C2AA C15 1.405(12) . ?
C2A C2AB 1.26(2) . ?
C2A C0AB 1.37(2) . ?
C2AB C15A 1.387(15) . ?
C15A C3A 1.45(2) . ?
C3A C1AB 1.24(2) . ?
C1AB C0AB 1.388(16) . ?
C1 C3AA 1.41(4) . ?
C1 C4AA 1.41(4) . ?
C5AA C6AA 1.43(3) . ?
C5AA C12 1.35(2) . ?
C6AA C3AA 1.330(15) . ?
C4AA C12 1.368(16) . ?
C5AB C6AB 1.40(2) . ?
C5AB C12A 1.33(2) . ?
C6AB C3AB 1.384(16) . ?
C3AB C1A 1.36(3) . ?
C1A C4AB 1.391(15) . ?
C4AB C12A 1.373(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
C015 N003 C011 120.1(4) . . ?
C016 N004 C012 120.4(4) . . ?
C010 C005 C032 121.8(4) . . ?
C023 C005 C010 117.0(5) . . ?
C023 C005 C032 121.2(4) . . ?
C009 C006 C031 120.8(4) . . ?
C024 C006 C009 116.0(4) . . ?
C024 C006 C031 123.2(4) . . ?
C010 C007 C016 121.1(4) . . ?
C019 C007 C010 120.5(4) . . ?
C019 C007 C016 118.4(5) . . ?
C009 C008 C015 122.1(4) . . ?
C020 C008 C009 119.5(4) . . ?
C020 C008 C015 118.3(4) . . ?
O001 C009 C006 119.4(4) . . ?
O001 C009 C008 119.7(4) . . ?
C008 C009 C006 120.8(4) . . ?
O002 C010 C005 120.0(4) . . ?
O002 C010 C007 120.5(4) . . ?
C005 C010 C007 119.5(4) . . ?
C5 C011 N003 119.3(6) . . ?
C5 C011 C6 118.9(7) . . ?
C6 C011 N003 121.4(6) . . ?
C5A C011 N003 117.7(6) . . ?
C5A C011 C6A 117.4(6) . . ?
C6A C011 N003 124.6(5) . . ?
N004 C012 C8 121.0(5) . . ?
C7 C012 N004 121.7(6) . . ?
C7 C012 C8 116.8(7) . . ?
C8A C012 N004 122.8(5) . . ?
C7A C012 N004 114.4(6) . . ?
C7A C012 C8A 121.9(7) . . ?
C10 C013 C025 124.8(7) . . ?
C10 C013 C14 120.3(8) . . ?
C14 C013 C025 114.7(6) . . ?
C14A C013 C025 118.0(5) . . ?
C14A C013 C10A 115.5(7) . . ?
C10A C013 C025 126.2(6) . . ?
C9 C014 C026 124.2(5) . . ?
C9 C014 C13 117.8(6) . . ?
C13 C014 C026 118.0(6) . . ?
C9A C014 C026 124.3(5) . . ?
C13A C014 C026 117.8(6) . . ?
C13A C014 C9A 117.6(6) . . ?
N003 C015 C008 122.6(4) . . ?
N004 C016 C007 122.9(5) . . ?
C019 C017 C023 115.8(4) . . ?
C019 C017 C029 119.9(5) . . ?
C023 C017 C029 124.3(5) . . ?
C020 C018 C024 116.8(4) . . ?
C020 C018 C030 120.8(5) . . ?
C024 C018 C030 122.4(4) . . ?
C017 C019 C007 121.5(5) . . ?
C018 C020 C008 121.9(5) . . ?
C017 C023 C005 125.6(4) . . ?
C006 C024 C018 124.8(4) . . ?
C013 C025 C1A 117.2(12) . . ?
O021 C025 C013 119.7(5) . . ?
O021 C025 C1 115.1(14) . . ?
O021 C025 C1A 123.0(12) . . ?
C1 C025 C013 125.0(15) . . ?
C014 C026 C2A 120.8(9) . . ?
O022 C026 C014 119.6(5) . . ?
O022 C026 C2 117.7(10) . . ?
O022 C026 C2A 119.5(9) . . ?
C2 C026 C014 122.6(10) . . ?
C017 C029 C056 111.5(5) . . ?
C041 C029 C017 110.8(5) . . ?
C041 C029 C045 109.8(6) . . ?
C041 C029 C056 106.3(5) . . ?
C045 C029 C017 109.3(4) . . ?
C045 C029 C056 109.1(5) . . ?
C018 C030 C042 109.7(5) . . ?
C018 C030 C055 112.1(5) . . ?
C042 C030 C055 107.6(5) . . ?
C046 C030 C018 110.1(4) . . ?
C046 C030 C042 107.4(6) . . ?
C046 C030 C055 109.8(5) . . ?
C006 C031 C035 109.6(5) . . ?
C034 C031 C006 110.8(5) . . ?
C034 C031 C035 111.0(6) . . ?
C034 C031 C038 108.5(5) . . ?
C038 C031 C006 109.5(5) . . ?
C038 C031 C035 107.3(5) . . ?
C005 C032 C033 110.9(4) . . ?
C005 C032 C037 113.8(5) . . ?
C033 C032 C037 106.3(5) . . ?
C036 C032 C005 109.6(4) . . ?
C036 C032 C033 108.5(5) . . ?
C036 C032 C037 107.5(5) . . ?
C011 C5 C9 121.7(9) . . ?
C13 C6 C011 119.3(9) . . ?
C012 C7 C10 121.1(11) . . ?
C14 C8 C012 119.4(8) . . ?
C014 C9 C5 121.4(8) . . ?
C013 C10 C7 123.7(12) . . ?
C6 C13 C014 120.6(9) . . ?
C8 C14 C013 118.0(8) . . ?
C013 C14A C8A 123.6(8) . . ?
C14A C8A C012 117.7(7) . . ?
C7A C10A C013 121.7(10) . . ?
C012 C7A C10A 118.2(11) . . ?
C5A C9A C014 119.5(7) . . ?
C9A C5A C011 122.8(8) . . ?
C13A C6A C011 120.4(8) . . ?
C6A C13A C014 121.4(8) . . ?
C026 C2 C2AA 120.3(14) . . ?
C026 C2 C0AA 133.9(18) . . ?
C0AA C2 C2AA 105.3(13) . . ?
C15 C3 C1AA 117.7(17) . . ?
C0AA C1AA C3 122.6(14) . . ?
C15 C2AA C2 124.7(11) . . ?
C1AA C0AA C2 130.5(14) . . ?
C3 C15 C2AA 119.3(13) . . ?
C2AB C2A C026 114.6(14) . . ?
C2AB C2A C0AB 128.0(16) . . ?
C0AB C2A C026 110.1(15) . . ?
C2A C2AB C15A 114.2(12) . . ?
C2AB C15A C3A 118.6(13) . . ?
C1AB C3A C15A 118.5(17) . . ?
C3A C1AB C0AB 124.2(15) . . ?
C2A C0AB C1AB 111.8(14) . . ?
C025 C1 C3AA 124(3) . . ?
C025 C1 C4AA 121(3) . . ?
C3AA C1 C4AA 115(2) . . ?
C12 C5AA C6AA 119.3(16) . . ?
C3AA C6AA C5AA 117.6(14) . . ?
C6AA C3AA C1 124.8(18) . . ?
C12 C4AA C1 120(2) . . ?
C5AA C12 C4AA 122.3(15) . . ?
C12A C5AB C6AB 119.0(14) . . ?
C3AB C6AB C5AB 119.6(13) . . ?
C1A C3AB C6AB 119.9(14) . . ?
C3AB C1A C025 115.6(12) . . ?
C3AB C1A C4AB 120(2) . . ?
C4AB C1A C025 123(2) . . ?
C12A C4AB C1A 118.5(16) . . ?
C5AB C12A C4AB 122.5(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_40degC
_database_code_depnum_ccdc_archive 'CCDC 1959797'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT910_40degC              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       15 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9775(6)
_cell_length_b                   20.7298(12)
_cell_length_c                   19.7194(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.934(7)
_cell_angle_gamma                90
_cell_volume                     4771.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17991
_cell_measurement_temperature    313(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45679
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.122
_diffrn_ambient_temperature      313.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '\/Yw scans'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5651
_reflns_number_total             10866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+2.7011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C016)
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00F(H00F), C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00U(H00U), C00W(H00W), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C019(H019), C01B(H01J), C01C(H01K),
 C01H(H01R), C01J(H0AA), C01K(H01V), C01L(H1AA), C01M(H2AA), C01P(H3AA)
3.b Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C017(H01W,H01X,H01Y), C018(H01D,H01E,H01F), C01A(H01G,
 H01H,H01I), C01D(H01L,H01M,H01N), C01E(H01O,H01P,H01Q), C01F(H01Z,H,HA),
 C01G(H01,HB,HC), C01I(H01S,H01T,H01U), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C)
3.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.6878(2) 0.22190(11) 0.42642(12) 0.0607(6) Uani 1 1 d . . . . .
H001 H 0.735045 0.247668 0.418221 0.091 Uiso 1 1 calc GR . . . .
O002 O 0.1798(2) 0.22486(12) 0.41425(11) 0.0659(7) Uani 1 1 d . . . . .
H002 H 0.226859 0.251579 0.407781 0.099 Uiso 1 1 calc GR . . . .
O003 O 1.1647(3) 0.53618(12) 0.38266(15) 0.0799(8) Uani 1 1 d . . . . .
N004 N 0.8239(2) 0.32120(12) 0.44475(13) 0.0499(7) Uani 1 1 d . . . . .
O005 O 0.6886(3) 0.53170(14) 0.40494(15) 0.0852(9) Uani 1 1 d . . . . .
N006 N 0.3182(2) 0.32255(13) 0.43913(13) 0.0522(7) Uani 1 1 d . . . . .
C007 C 1.0622(3) 0.43910(14) 0.37571(16) 0.0466(8) Uani 1 1 d . . . . .
C008 C 0.9061(3) 0.36155(14) 0.42468(16) 0.0466(8) Uani 1 1 d . . . . .
C009 C 0.7034(3) 0.29429(15) 0.52266(15) 0.0455(7) Uani 1 1 d . . . . .
C00A C 0.7840(3) 0.33530(15) 0.49777(16) 0.0497(8) Uani 1 1 d . . . . .
H00A H 0.807623 0.373464 0.521455 0.060 Uiso 1 1 calc R . . . .
C00B C 0.1532(3) 0.23615(15) 0.47616(15) 0.0481(8) Uani 1 1 d . . . . .
C00C C 0.5994(3) 0.27316(15) 0.61202(16) 0.0486(8) Uani 1 1 d . . . . .
C00D C 0.6585(3) 0.23843(15) 0.48654(16) 0.0469(8) Uani 1 1 d . . . . .
C00E C 0.3978(3) 0.36583(15) 0.42066(15) 0.0477(8) Uani 1 1 d . . . . .
C00F C 0.6726(3) 0.31088(15) 0.58409(16) 0.0508(8) Uani 1 1 d . . . . .
H00F H 0.702174 0.348430 0.607072 0.061 Uiso 1 1 calc R . . . .
C00G C 1.1808(3) 0.47237(16) 0.28698(17) 0.0507(8) Uani 1 1 d . . . . .
C00H C 0.5805(3) 0.19938(15) 0.51187(17) 0.0487(8) Uani 1 1 d . . . . .
C00I C 0.2039(3) 0.28717(16) 0.51767(16) 0.0496(8) Uani 1 1 d . . . . .
C00J C 0.5559(3) 0.44734(15) 0.37897(16) 0.0510(8) Uani 1 1 d . . . . .
C00K C 0.5495(3) 0.38219(15) 0.36110(17) 0.0532(8) Uani 1 1 d . . . . .
H00K H 0.598439 0.365550 0.334882 0.064 Uiso 1 1 calc R . . . .
C00L C 0.0731(3) 0.19578(15) 0.49827(16) 0.0497(8) Uani 1 1 d . . . . .
C00M C 0.5735(3) 0.29120(16) 0.68264(17) 0.0559(9) Uani 1 1 d . . . . .
C00N C 1.0554(3) 0.44061(16) 0.44538(17) 0.0527(8) Uani 1 1 d . . . . .
H00N H 1.103489 0.468094 0.476008 0.063 Uiso 1 1 calc R . . . .
C00O C 0.1761(3) 0.29847(16) 0.58182(16) 0.0549(9) Uani 1 1 d . . . . .
H00O H 0.210656 0.332697 0.609116 0.066 Uiso 1 1 calc R . . . .
C00P C 0.9796(3) 0.40249(16) 0.46959(17) 0.0547(9) Uani 1 1 d . . . . .
H00P H 0.977185 0.404003 0.516381 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.5551(3) 0.21886(15) 0.57415(16) 0.0506(8) Uani 1 1 d . . . . .
H00Q H 0.504389 0.193453 0.591920 0.061 Uiso 1 1 calc R . . . .
C00R C 0.6448(3) 0.49128(16) 0.36259(19) 0.0561(9) Uani 1 1 d . . . . .
C00S C 0.9908(3) 0.39695(16) 0.33196(17) 0.0546(9) Uani 1 1 d . . . . .
H00S H 0.994484 0.394506 0.285414 0.066 Uiso 1 1 calc R . . . .
C00T C 1.1384(3) 0.48611(15) 0.35118(18) 0.0523(8) Uani 1 1 d . . . . .
C00U C 0.2867(3) 0.32983(16) 0.49625(16) 0.0534(8) Uani 1 1 d . . . . .
H00U H 0.317630 0.363657 0.525429 0.064 Uiso 1 1 calc R . . . .
C00V C 0.6782(3) 0.48665(16) 0.29478(18) 0.0560(9) Uani 1 1 d . . . . .
C00W C 0.4720(3) 0.34238(16) 0.38175(16) 0.0530(8) Uani 1 1 d . . . . .
H00W H 0.469144 0.298996 0.369457 0.064 Uiso 1 1 calc R . . . .
C00X C 0.0989(3) 0.26037(16) 0.60570(16) 0.0534(9) Uani 1 1 d . . . . .
C00Y C 0.5268(3) 0.13881(16) 0.47279(19) 0.0562(9) Uani 1 1 d . . . . .
C00Z C 0.0183(3) 0.13845(17) 0.45380(18) 0.0563(9) Uani 1 1 d . . . . .
C010 C 0.4013(3) 0.43081(16) 0.43733(17) 0.0558(9) Uani 1 1 d . . . . .
H010 H 0.350414 0.447654 0.462090 0.067 Uiso 1 1 calc R . . . .
C011 C 0.9143(3) 0.35852(17) 0.35605(17) 0.0573(9) Uani 1 1 d . . . . .
H011 H 0.867692 0.330182 0.325740 0.069 Uiso 1 1 calc R . . . .
C012 C 0.4803(3) 0.47043(16) 0.41713(18) 0.0577(9) Uani 1 1 d . . . . .
H012 H 0.483020 0.513806 0.429435 0.069 Uiso 1 1 calc R . . . .
C013 C 0.0498(3) 0.21013(17) 0.56211(17) 0.0553(9) Uani 1 1 d . . . . .
H013 H -0.003033 0.184113 0.577261 0.066 Uiso 1 1 calc R . . . .
C014 C 1.2077(3) 0.41184(17) 0.26822(18) 0.0591(9) Uani 1 1 d . . . . .
H014 H 1.194856 0.376352 0.294308 0.071 Uiso 1 1 calc R . . . .
C016 C 0.6832(4) 0.2877(3) 0.7386(2) 0.1134(14) Uani 1 1 d . . . . .
H01A H 0.710202 0.243996 0.743284 0.170 Uiso 1 1 calc GR . . . .
H01B H 0.668673 0.302219 0.782017 0.170 Uiso 1 1 calc GR . . . .
H01C H 0.740269 0.314787 0.725802 0.170 Uiso 1 1 calc GR . . . .
C017 C -0.0680(3) 0.1033(2) 0.4875(2) 0.0775(12) Uani 1 1 d . . . . .
H01W H -0.029549 0.087168 0.532311 0.116 Uiso 1 1 calc GR . . . .
H01X H -0.101331 0.068010 0.458452 0.116 Uiso 1 1 calc GR . . . .
H01Y H -0.127225 0.132779 0.493000 0.116 Uiso 1 1 calc GR . . . .
C018 C 0.5227(4) 0.35837(19) 0.6793(2) 0.0811(12) Uani 1 1 d . . . . .
H01D H 0.574355 0.388561 0.665658 0.122 Uiso 1 1 calc GR . . . .
H01E H 0.510639 0.370045 0.724215 0.122 Uiso 1 1 calc GR . . . .
H01F H 0.450817 0.359048 0.645852 0.122 Uiso 1 1 calc GR . . . .
C019 C 0.7830(3) 0.51119(19) 0.2892(2) 0.0738(11) Uani 1 1 d . . . . .
H019 H 0.831240 0.529118 0.328246 0.089 Uiso 1 1 calc R . . . .
C01A C 0.4593(4) 0.1564(2) 0.3995(2) 0.0781(12) Uani 1 1 d . . . . .
H01G H 0.399141 0.186008 0.402794 0.117 Uiso 1 1 calc GR . . . .
H01H H 0.426599 0.117985 0.375826 0.117 Uiso 1 1 calc GR . . . .
H01I H 0.509752 0.176037 0.373984 0.117 Uiso 1 1 calc GR . . . .
C01B C 1.2541(3) 0.4032(2) 0.2103(2) 0.0767(12) Uani 1 1 d . . . . .
H01J H 1.272340 0.361968 0.197640 0.092 Uiso 1 1 calc R . . . .
C01C C 1.2016(3) 0.52513(19) 0.2477(2) 0.0749(12) Uani 1 1 d . . . . .
H01K H 1.184875 0.566637 0.260346 0.090 Uiso 1 1 calc R . . . .
C01D C 0.6202(4) 0.08986(18) 0.4671(2) 0.0829(13) Uani 1 1 d . . . . .
H01L H 0.670114 0.108179 0.440310 0.124 Uiso 1 1 calc GR . . . .
H01M H 0.585274 0.051500 0.444509 0.124 Uiso 1 1 calc GR . . . .
H01N H 0.663585 0.079252 0.512774 0.124 Uiso 1 1 calc GR . . . .
C01E C 0.4863(4) 0.2437(2) 0.7024(2) 0.0864(14) Uani 1 1 d . . . . .
H01O H 0.416198 0.244925 0.667451 0.130 Uiso 1 1 calc GR . . . .
H01P H 0.471290 0.255996 0.746502 0.130 Uiso 1 1 calc GR . . . .
H01Q H 0.517170 0.200827 0.705635 0.130 Uiso 1 1 calc GR . . . .
C01F C -0.0476(4) 0.1616(2) 0.38228(19) 0.0779(12) Uani 1 1 d . . . . .
H01Z H -0.107519 0.190469 0.387921 0.117 Uiso 1 1 calc GR . . . .
H H -0.080470 0.125126 0.354921 0.117 Uiso 1 1 calc GR . . . .
HA H 0.003777 0.183616 0.359151 0.117 Uiso 1 1 calc GR . . . .
C01G C 0.1108(4) 0.08976(19) 0.4469(3) 0.0867(13) Uani 1 1 d . . . . .
H01 H 0.164115 0.109611 0.423506 0.130 Uiso 1 1 calc GR . . . .
HB H 0.075919 0.053225 0.420500 0.130 Uiso 1 1 calc GR . . . .
HC H 0.150519 0.075830 0.492328 0.130 Uiso 1 1 calc GR . . . .
C01H C 1.2728(4) 0.4551(3) 0.1721(2) 0.0864(14) Uani 1 1 d . . . . .
H01R H 1.303449 0.449103 0.133242 0.104 Uiso 1 1 calc R . . . .
C01I C 0.4433(4) 0.1055(2) 0.5102(2) 0.0850(13) Uani 1 1 d . . . . .
H01S H 0.482847 0.094079 0.556542 0.127 Uiso 1 1 calc GR . . . .
H01T H 0.413503 0.067186 0.485182 0.127 Uiso 1 1 calc GR . . . .
H01U H 0.381399 0.134251 0.512256 0.127 Uiso 1 1 calc GR . . . .
C01J C 0.6090(4) 0.4605(2) 0.2365(2) 0.0875(14) Uani 1 1 d . . . . .
H0AA H 0.538019 0.443484 0.238541 0.105 Uiso 1 1 calc R . . . .
C01K C 1.2470(4) 0.5156(3) 0.1904(2) 0.0936(15) Uani 1 1 d . . . . .
H01V H 1.260091 0.550786 0.163876 0.112 Uiso 1 1 calc R . . . .
C01L C 0.8172(4) 0.5097(3) 0.2276(3) 0.0955(15) Uani 1 1 d . . . . .
H1AA H 0.887826 0.526875 0.224940 0.115 Uiso 1 1 calc R . . . .
C01M C 0.7482(5) 0.4831(3) 0.1703(3) 0.1041(17) Uani 1 1 d . . . . .
H2AA H 0.771732 0.481121 0.128517 0.125 Uiso 1 1 calc R . . . .
C01P C 0.6448(5) 0.4596(3) 0.1748(2) 0.123(2) Uani 1 1 d . . . . .
H3AA H 0.596769 0.442320 0.135307 0.147 Uiso 1 1 calc R . . . .
C1 C 0.0707(3) 0.27243(19) 0.67678(17) 0.0640(10) Uani 1 1 d . . . . .
C2 C 0.0190(5) 0.3379(2) 0.6784(3) 0.1136(19) Uani 1 1 d . . . . .
H2A H 0.072104 0.370062 0.670067 0.170 Uiso 1 1 calc GR . . . .
H2B H 0.002101 0.345096 0.723111 0.170 Uiso 1 1 calc GR . . . .
H2C H -0.050353 0.340662 0.642945 0.170 Uiso 1 1 calc GR . . . .
C3 C -0.0243(5) 0.2258(3) 0.6902(2) 0.1127(18) Uani 1 1 d . . . . .
H3A H -0.091634 0.230352 0.653521 0.169 Uiso 1 1 calc GR . . . .
H3B H -0.042418 0.236213 0.733923 0.169 Uiso 1 1 calc GR . . . .
H3C H 0.002803 0.182136 0.691370 0.169 Uiso 1 1 calc GR . . . .
C4 C 0.1722(4) 0.2605(3) 0.7320(2) 0.1134(14) Uani 1 1 d . . . . .
H4A H 0.210252 0.222286 0.721399 0.170 Uiso 1 1 calc GR . . . .
H4B H 0.149705 0.254687 0.775419 0.170 Uiso 1 1 calc GR . . . .
H4C H 0.223318 0.296612 0.735640 0.170 Uiso 1 1 calc GR . . . .


_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
O001 C00D 1.354(3) . ?
O002 C00B 1.349(3) . ?
O003 C00T 1.214(4) . ?
N004 C008 1.415(4) . ?
N004 C00A 1.277(4) . ?
O005 C00R 1.216(4) . ?
N006 C00E 1.415(4) . ?
N006 C00U 1.275(4) . ?
C007 C00N 1.395(4) . ?
C007 C00S 1.382(4) . ?
C007 C00T 1.488(4) . ?
C008 C00P 1.389(4) . ?
C008 C011 1.380(4) . ?
C009 C00A 1.452(4) . ?
C009 C00D 1.402(4) . ?
C009 C00F 1.386(4) . ?
C00B C00I 1.391(4) . ?
C00B C00L 1.414(4) . ?
C00C C00F 1.379(4) . ?
C00C C00M 1.539(4) . ?
C00C C00Q 1.389(4) . ?
C00D C00H 1.409(4) . ?
C00E C00W 1.385(4) . ?
C00E C010 1.385(4) . ?
C00G C00T 1.493(4) . ?
C00G C014 1.367(5) . ?
C00G C01C 1.394(5) . ?
C00H C00Q 1.390(4) . ?
C00H C00Y 1.537(4) . ?
C00I C00O 1.398(4) . ?
C00I C00U 1.460(4) . ?
C00J C00K 1.394(4) . ?
C00J C00R 1.491(5) . ?
C00J C012 1.386(4) . ?
C00K C00W 1.371(4) . ?
C00L C00Z 1.534(5) . ?
C00L C013 1.381(4) . ?
C00M C016 1.516(6) . ?
C00M C018 1.515(5) . ?
C00M C01E 1.548(5) . ?
C00N C00P 1.368(4) . ?
C00O C00X 1.377(4) . ?
C00R C00V 1.482(5) . ?
C00S C011 1.376(4) . ?
C00V C019 1.381(5) . ?
C00V C01J 1.369(5) . ?
C00X C013 1.394(5) . ?
C00X C1 1.534(4) . ?
C00Y C01A 1.534(5) . ?
C00Y C01D 1.533(5) . ?
C00Y C01I 1.533(5) . ?
C00Z C017 1.533(5) . ?
C00Z C01F 1.531(5) . ?
C00Z C01G 1.527(5) . ?
C010 C012 1.378(4) . ?
C014 C01B 1.389(5) . ?
C019 C01L 1.367(5) . ?
C01B C01H 1.359(6) . ?
C01C C01K 1.374(6) . ?
C01H C01K 1.360(6) . ?
C01J C01P 1.378(6) . ?
C01L C01M 1.359(7) . ?
C01M C01P 1.352(7) . ?
C1 C2 1.495(6) . ?
C1 C3 1.560(6) . ?
C1 C4 1.461(6) . ?

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
C00A N004 C008 120.3(3) . . ?
C00U N006 C00E 120.2(3) . . ?
C00N C007 C00T 118.7(3) . . ?
C00S C007 C00N 117.7(3) . . ?
C00S C007 C00T 123.4(3) . . ?
C00P C008 N004 124.4(3) . . ?
C011 C008 N004 117.0(3) . . ?
C011 C008 C00P 118.6(3) . . ?
C00D C009 C00A 121.4(3) . . ?
C00F C009 C00A 118.5(3) . . ?
C00F C009 C00D 120.1(3) . . ?
N004 C00A C009 122.8(3) . . ?
O002 C00B C00I 120.3(3) . . ?
O002 C00B C00L 119.4(3) . . ?
C00I C00B C00L 120.4(3) . . ?
C00F C00C C00M 119.9(3) . . ?
C00F C00C C00Q 116.4(3) . . ?
C00Q C00C C00M 123.6(3) . . ?
O001 C00D C009 120.6(3) . . ?
O001 C00D C00H 119.2(3) . . ?
C009 C00D C00H 120.3(3) . . ?
C00W C00E N006 118.2(3) . . ?
C010 C00E N006 122.8(3) . . ?
C010 C00E C00W 118.9(3) . . ?
C00C C00F C009 121.7(3) . . ?
C014 C00G C00T 123.4(3) . . ?
C014 C00G C01C 119.2(3) . . ?
C01C C00G C00T 117.3(3) . . ?
C00D C00H C00Y 121.9(3) . . ?
C00Q C00H C00D 116.1(3) . . ?
C00Q C00H C00Y 122.0(3) . . ?
C00B C00I C00O 119.9(3) . . ?
C00B C00I C00U 121.7(3) . . ?
C00O C00I C00U 118.4(3) . . ?
C00K C00J C00R 122.6(3) . . ?
C012 C00J C00K 117.8(3) . . ?
C012 C00J C00R 119.5(3) . . ?
C00W C00K C00J 120.7(3) . . ?
C00B C00L C00Z 121.0(3) . . ?
C013 C00L C00B 116.3(3) . . ?
C013 C00L C00Z 122.7(3) . . ?
C00C C00M C01E 111.0(3) . . ?
C016 C00M C00C 109.2(3) . . ?
C016 C00M C01E 108.1(3) . . ?
C018 C00M C00C 110.1(3) . . ?
C018 C00M C016 110.5(4) . . ?
C018 C00M C01E 107.9(3) . . ?
C00P C00N C007 121.3(3) . . ?
C00X C00O C00I 121.9(3) . . ?
C00N C00P C008 120.4(3) . . ?
C00C C00Q C00H 125.3(3) . . ?
O005 C00R C00J 119.4(3) . . ?
O005 C00R C00V 120.2(3) . . ?
C00V C00R C00J 120.4(3) . . ?
C011 C00S C007 121.1(3) . . ?
O003 C00T C007 120.1(3) . . ?
O003 C00T C00G 119.9(3) . . ?
C007 C00T C00G 120.0(3) . . ?
N006 C00U C00I 122.6(3) . . ?
C019 C00V C00R 118.8(3) . . ?
C01J C00V C00R 123.2(3) . . ?
C01J C00V C019 118.0(4) . . ?
C00K C00W C00E 120.9(3) . . ?
C00O C00X C013 116.1(3) . . ?
C00O C00X C1 121.4(3) . . ?
C013 C00X C1 122.4(3) . . ?
C01A C00Y C00H 110.6(3) . . ?
C01A C00Y C01D 109.1(3) . . ?
C01D C00Y C00H 110.3(3) . . ?
C01I C00Y C00H 111.8(3) . . ?
C01I C00Y C01A 107.3(3) . . ?
C01I C00Y C01D 107.6(3) . . ?
C00L C00Z C017 111.3(3) . . ?
C01F C00Z C00L 110.5(3) . . ?
C01F C00Z C017 106.8(3) . . ?
C01F C00Z C01G 111.1(3) . . ?
C01G C00Z C00L 109.7(3) . . ?
C01G C00Z C017 107.3(3) . . ?
C012 C010 C00E 119.8(3) . . ?
C00S C011 C008 120.7(3) . . ?
C010 C012 C00J 121.7(3) . . ?
C00L C013 C00X 125.4(3) . . ?
C00G C014 C01B 120.2(3) . . ?
C01L C019 C00V 121.4(4) . . ?
C01H C01B C014 119.9(4) . . ?
C01K C01C C00G 119.8(4) . . ?
C01B C01H C01K 120.6(4) . . ?
C00V C01J C01P 119.8(4) . . ?
C01H C01K C01C 120.3(4) . . ?
C01M C01L C019 120.0(4) . . ?
C01P C01M C01L 119.2(4) . . ?
C01M C01P C01J 121.5(5) . . ?
C00X C1 C3 111.8(3) . . ?
C2 C1 C00X 110.1(3) . . ?
C2 C1 C3 103.8(4) . . ?
C4 C1 C00X 109.7(3) . . ?
C4 C1 C2 114.7(4) . . ?
C4 C1 C3 106.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10degC
_database_code_depnum_ccdc_archive 'CCDC 1959795'
loop_
_audit_author_name
_audit_author_address
'Yuki Hagiwara'
;Waseda University
Japan
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_vrf_PLAT026_10degC              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 19% Check
RESPONSE: This is due to disordered structure.
;
_vrf_RINTA01_10degC              
;
PROBLEM: The value of Rint is greater than 0.18
            Rint given   0.198
RESPONSE: This is because of using Mo irradiation. 
In addition, near the phase transition temperature 
may induce more disordered structure.
;
_vrf_PLAT340_10degC              
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.01066 Ang.
RESPONSE: This is due to disordered structure.
;
_vrf_PLAT910_10degC              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).       14 Note
RESPONSE: The missing reflections at low resolution are shielded 
by the beamstop.
;
_audit_creation_date             2018-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N O2'
_chemical_formula_sum            'C28 H31 N O2'
_chemical_formula_weight         413.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9551(14)
_cell_length_b                   20.612(3)
_cell_length_c                   19.666(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.907(7)
_cell_angle_gamma                90
_cell_volume                     4723.6(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10966
_cell_measurement_temperature    283
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1981
_diffrn_reflns_av_unetI/netI     0.2246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41735
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      283.15
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2088
_reflns_number_total             10760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.3423
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      0.816
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.2206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C3-C29
 1.42 with sigma of 0.02
3. Restrained planarity
 C4AB, C5AB, C2AB, C9A, C3AB, C1AB
 with sigma of 0.1
 C1AA, C9, C3AA, C4AA, C5AA, C2AA
 with sigma of 0.1
 C0AA, C11A, C29A, C22A, C3A, C26A
 with sigma of 0.1
 C00M, C29, C11, C26, C3, C22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C00C \\sim C16 \\sim C18 \\sim C008 \\sim C5 \\sim C2: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C1 \\sim C00H \\sim C15 \\sim C19 \\sim C00E \\sim C6: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C15A \\sim C19A \\sim C00E \\sim C6A \\sim C1A \\sim C00H: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C16 \\sim C2 \\sim C00C \\sim C5 \\sim C18 \\sim C008: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C2A \\sim C5A \\sim C008 \\sim C18A \\sim C16A \\sim C00C: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C11 \\sim C22 \\sim C00M \\sim C26 \\sim C29 \\sim C3: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C0AA \\sim C26A \\sim C29A \\sim C3A \\sim C11A \\sim C22A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C5AA \\sim C9 \\sim C4AA \\sim C1AA \\sim C2AA \\sim C3AA: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C1AB \\sim C4AB \\sim C9A \\sim C5AB \\sim C3AB \\sim C2AB: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C00C, C16, C18, C008, C5, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C00H, C15, C19, C00E, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C19A, C00E, C6A, C1A, C00H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C2, C00C, C5, C18, C008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2A, C5A, C008, C18A, C16A, C00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C22, C00M, C26, C29, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0AA, C26A, C29A, C3A, C11A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3AA, C2AA, C1AA, C4AA, C9, C5AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1AB, C2AB, C3AB, C5AB, C9A, C4AB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C009, C00K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00R, C010
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C16A)=Sof(H16A)=Sof(C18A)=Sof(H18A)=Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=
 Sof(C0AA)=Sof(C22A)=Sof(H22A)=Sof(C26A)=Sof(H26A)=Sof(C29A)=Sof(H29A)=
 Sof(C11A)=Sof(H11A)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C00M)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=Sof(C11)=Sof(H11)=
 Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18)=Sof(C22)=Sof(H22)=Sof(C26)=Sof(H26)=
 Sof(C29)=Sof(H29)=FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C19A)=Sof(H19A)=Sof(C15A)=Sof(H15A)=Sof(C1A)=Sof(H1A)=
 Sof(C1AB)=Sof(C2AB)=Sof(H2AB)=Sof(C3AB)=Sof(H3AB)=Sof(C5AB)=Sof(H5AB)=Sof(C9A)=
 Sof(H9A)=Sof(C4AB)=Sof(H4AB)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C6)=Sof(H6)=Sof(C15)=Sof(H15)=Sof(C19)=Sof(H19)=Sof(C4AA)=
 Sof(H4AA)=Sof(C9)=Sof(H9)=Sof(C5AA)=Sof(H5AA)=Sof(C3AA)=Sof(H3AA)=Sof(C2AA)=
 Sof(H2AA)=Sof(C1AA)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00H), C00G(H00G), C00N(H00N), C00T(H00T), C00U(H00U),
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C15(H15), C16(H16), C18(H18),
  C19(H19), C22(H22), C26(H26), C29(H29), C5A(H5A), C2A(H2A), C22A(H22A),
 C26A(H26A), C29A(H29A), C11A(H11A), C3A(H3A), C6A(H6A), C19A(H19A), C15A(H15A),
  C1A(H1A), C4AA(H4AA), C9(H9), C5AA(H5AA), C3AA(H3AA), C2AA(H2AA), C2AB(H2AB),
 C3AB(H3AB), C5AB(H5AB), C9A(H9A), C4AB(H4AB)
7.b Fitted hexagon refined as free rotating group:
 C4AA(C9,C5AA,C3AA,C2AA,C1AA)
7.c Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Y(H00I,H00J,H00K), C00Z(H00D,H00E,H00F), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C013(H01M,H01N,H01O), C014(H01P,H01Q,H01R),
 C015(H01S,H01T,H01U), C016(H01V,H01W,H01X), C017(H01Y,H,HA), C019(H01G,H01H,
 H01I), C01A(H01J,H01K,H01L)
7.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O001 O 0.4328(4) 0.2230(2) 0.4186(2) 0.0635(14) Uani 1 1 d . . . . .
H001 H 0.474804 0.251680 0.409715 0.095 Uiso 1 1 calc GR . . . .
O002 O -0.0666(4) 0.2233(3) 0.4205(3) 0.0735(16) Uani 1 1 d . . . . .
H002 H -0.011452 0.245305 0.416346 0.110 Uiso 1 1 calc GR . . . .
N003 N 0.0710(4) 0.3214(3) 0.4406(3) 0.0568(16) Uani 1 1 d . . . . .
N004 N 0.5690(4) 0.3222(3) 0.4416(3) 0.0492(14) Uani 1 1 d . . . . .
O005 O 0.9254(5) 0.5338(3) 0.3926(3) 0.104(2) Uani 1 1 d . . . . .
O006 O 0.4315(4) 0.5352(3) 0.3946(3) 0.0892(19) Uani 1 1 d . . . . .
C007 C 0.0328(5) 0.3330(3) 0.4972(3) 0.0502(18) Uani 1 1 d . . . . .
H007 H 0.059626 0.369700 0.523290 0.060 Uiso 1 1 calc R . . . .
C008 C 0.1500(6) 0.3639(3) 0.4214(4) 0.0538(18) Uani 1 1 d . U . . .
C009 C -0.0481(5) 0.2921(4) 0.5209(3) 0.0489(17) Uani 1 1 d . U . . .
C00A C -0.0764(5) 0.3075(4) 0.5821(3) 0.0549(19) Uani 1 1 d . . . . .
H00H H -0.046132 0.344183 0.607059 0.066 Uiso 1 1 calc R . . . .
C00B C 0.8886(6) 0.4876(4) 0.3559(4) 0.061(2) Uani 1 1 d . . . . .
C00C C 0.3111(5) 0.4433(4) 0.3777(4) 0.0545(17) Uani 1 1 d . U . . .
C00D C -0.1761(5) 0.1978(4) 0.5030(4) 0.055(2) Uani 1 1 d . . . . .
C00E C 0.6528(5) 0.3639(3) 0.4226(3) 0.0466(16) Uani 1 1 d . U . . .
C00F C 0.4031(5) 0.2365(3) 0.4785(4) 0.0497(17) Uani 1 1 d . . . . .
C00G C 0.3007(5) 0.2154(4) 0.5687(4) 0.061(2) Uani 1 1 d . . . . .
H00G H 0.247752 0.190086 0.584923 0.073 Uiso 1 1 calc R . . . .
C00H C 0.8084(5) 0.4433(4) 0.3767(4) 0.0519(17) Uani 1 1 d . U . . .
C00I C 0.2687(5) 0.1375(4) 0.4614(4) 0.061(2) Uani 1 1 d . . . . .
C00J C 0.4534(5) 0.2895(4) 0.5183(3) 0.0505(17) Uani 1 1 d . . . . .
C00K C -0.0948(5) 0.2377(4) 0.4824(3) 0.0539(18) Uani 1 1 d . U . . .
C00L C -0.1534(6) 0.2661(4) 0.6071(4) 0.061(2) Uani 1 1 d . . . . .
C00M C 0.4424(12) 0.4755(9) 0.2885(9) 0.042(3) Uani 0.578(6) 1 d . U P A 1
C00N C -0.2006(5) 0.2137(3) 0.5663(4) 0.0583(19) Uani 1 1 d . . . . .
H00N H -0.252301 0.187591 0.582730 0.070 Uiso 1 1 calc R . . . .
C00O C 0.3471(5) 0.2672(4) 0.6098(4) 0.056(2) Uani 1 1 d . . . . .
C00P C 0.3256(5) 0.1969(3) 0.5048(4) 0.0542(18) Uani 1 1 d . . . . .
C00Q C -0.1802(6) 0.2821(4) 0.6783(4) 0.068(2) Uani 1 1 d . . . . .
C00R C 0.3186(6) 0.2816(5) 0.6798(4) 0.076(2) Uani 1 1 d . U . . .
C00T C 0.5358(5) 0.3316(4) 0.4959(4) 0.0576(19) Uani 1 1 d . . . . .
H00T H 0.564763 0.367031 0.523611 0.069 Uiso 1 1 calc R . . . .
C00U C 0.4217(5) 0.3019(4) 0.5836(3) 0.0612(19) Uani 1 1 d . . . . .
H00U H 0.456216 0.337024 0.609664 0.073 Uiso 1 1 calc R . . . .
C00V C 0.3968(5) 0.4897(4) 0.3577(4) 0.0563(19) Uani 1 1 d . . . . .
C00W C -0.2286(6) 0.1392(4) 0.4628(5) 0.070(2) Uani 1 1 d . . . . .
C00X C 0.2055(6) 0.1574(4) 0.3920(4) 0.086(3) Uani 1 1 d . . . . .
H00A H 0.144540 0.186291 0.396372 0.129 Uiso 1 1 calc GR . . . .
H00B H 0.173990 0.119833 0.365757 0.129 Uiso 1 1 calc GR . . . .
H00C H 0.256694 0.179231 0.368206 0.129 Uiso 1 1 calc GR . . . .
C00Y C -0.1347(5) 0.0881(4) 0.4565(4) 0.084(3) Uani 1 1 d . . . . .
H00I H -0.079876 0.107542 0.433713 0.125 Uiso 1 1 calc GR . . . .
H00J H -0.170168 0.051712 0.429680 0.125 Uiso 1 1 calc GR . . . .
H00K H -0.096464 0.073807 0.502225 0.125 Uiso 1 1 calc GR . . . .
C00Z C 0.1844(6) 0.1036(5) 0.4958(4) 0.097(3) Uani 1 1 d . . . . .
H00D H 0.222196 0.090967 0.542265 0.145 Uiso 1 1 calc GR . . . .
H00E H 0.155082 0.065751 0.469320 0.145 Uiso 1 1 calc GR . . . .
H00F H 0.122197 0.132455 0.497823 0.145 Uiso 1 1 calc GR . . . .
C010 C 0.2700(7) 0.3492(5) 0.6769(4) 0.107(3) Uani 1 1 d . U . . .
H01A H 0.320899 0.378820 0.661230 0.160 Uiso 1 1 calc GR . . . .
H01B H 0.261625 0.361773 0.722476 0.160 Uiso 1 1 calc GR . . . .
H01C H 0.196321 0.350119 0.644993 0.160 Uiso 1 1 calc GR . . . .
C011 C 0.3606(6) 0.0893(4) 0.4545(5) 0.106(3) Uani 1 1 d . . . . .
H01D H 0.411427 0.108697 0.428744 0.159 Uiso 1 1 calc GR . . . .
H01E H 0.325517 0.051521 0.430188 0.159 Uiso 1 1 calc GR . . . .
H01F H 0.403271 0.077133 0.500002 0.159 Uiso 1 1 calc GR . . . .
C013 C -0.0715(6) 0.2830(4) 0.7350(4) 0.100(3) Uani 1 1 d . . . . .
H01M H -0.036052 0.240978 0.738423 0.149 Uiso 1 1 calc GR . . . .
H01N H -0.089771 0.293867 0.778756 0.149 Uiso 1 1 calc GR . . . .
H01O H -0.019524 0.314748 0.723929 0.149 Uiso 1 1 calc GR . . . .
C014 C -0.2651(8) 0.2346(5) 0.6969(5) 0.142(4) Uani 1 1 d . . . . .
H01P H -0.335796 0.236507 0.662311 0.213 Uiso 1 1 calc GR . . . .
H01Q H -0.279195 0.245559 0.741689 0.213 Uiso 1 1 calc GR . . . .
H01R H -0.234221 0.191455 0.698514 0.213 Uiso 1 1 calc GR . . . .
C015 C -0.3154(6) 0.1042(4) 0.4997(5) 0.103(3) Uani 1 1 d . . . . .
H01S H -0.274238 0.085039 0.542544 0.155 Uiso 1 1 calc GR . . . .
H01T H -0.355315 0.070892 0.469675 0.155 Uiso 1 1 calc GR . . . .
H01U H -0.369647 0.135133 0.509547 0.155 Uiso 1 1 calc GR . . . .
C016 C -0.2349(7) 0.3500(5) 0.6794(5) 0.104(3) Uani 1 1 d . . . . .
H01V H -0.179232 0.382778 0.676078 0.156 Uiso 1 1 calc GR . . . .
H01W H -0.259917 0.355490 0.722138 0.156 Uiso 1 1 calc GR . . . .
H01X H -0.299484 0.353994 0.640591 0.156 Uiso 1 1 calc GR . . . .
C017 C -0.2959(6) 0.1608(4) 0.3869(4) 0.089(3) Uani 1 1 d . . . . .
H01Y H -0.353547 0.192110 0.390842 0.133 Uiso 1 1 calc GR . . . .
H H -0.331638 0.123597 0.361733 0.133 Uiso 1 1 calc GR . . . .
HA H -0.242966 0.179745 0.362348 0.133 Uiso 1 1 calc GR . . . .
C019 C 0.2275(5) 0.2352(4) 0.6968(4) 0.089(3) Uani 1 1 d . . . . .
H01G H 0.157340 0.239711 0.662141 0.134 Uiso 1 1 calc GR . . . .
H01H H 0.213973 0.245669 0.741869 0.134 Uiso 1 1 calc GR . . . .
H01I H 0.254393 0.191289 0.697035 0.134 Uiso 1 1 calc GR . . . .
C01A C 0.4267(6) 0.2733(7) 0.7355(4) 0.181(6) Uani 1 1 d . . . . .
H01J H 0.457682 0.230780 0.731922 0.272 Uiso 1 1 calc GR . . . .
H01K H 0.409496 0.278412 0.780577 0.272 Uiso 1 1 calc GR . . . .
H01L H 0.481836 0.305397 0.729432 0.272 Uiso 1 1 calc GR . . . .
C1 C 0.7346(14) 0.3987(10) 0.3305(9) 0.054(4) Uani 0.423(7) 1 d . U P B 1
H1 H 0.738748 0.396362 0.283902 0.065 Uiso 0.423(7) 1 calc R . P B 1
C2 C 0.2454(10) 0.3971(7) 0.3329(8) 0.058(3) Uani 0.578(6) 1 d . U P A 1
H2 H 0.254588 0.392682 0.287414 0.069 Uiso 0.578(6) 1 calc R . P A 1
C3 C 0.5307(14) 0.4561(10) 0.1747(11) 0.097(5) Uani 0.578(6) 1 d D U P A 1
H3 H 0.560081 0.450165 0.135123 0.116 Uiso 0.578(6) 1 calc R . P A 1
C5 C 0.1682(12) 0.3587(7) 0.3561(8) 0.065(4) Uani 0.578(6) 1 d . U P A 1
H5 H 0.126793 0.328027 0.325985 0.078 Uiso 0.578(6) 1 calc R . P A 1
C6 C 0.6574(12) 0.3594(9) 0.3547(8) 0.048(4) Uani 0.423(7) 1 d . U P B 1
H6 H 0.610167 0.330595 0.324923 0.058 Uiso 0.423(7) 1 calc R . P B 1
C11 C 0.5110(10) 0.5186(8) 0.1951(8) 0.085(4) Uani 0.578(6) 1 d . U P A 1
H11 H 0.527839 0.554270 0.170124 0.102 Uiso 0.578(6) 1 calc R . P A 1
C15 C 0.8027(12) 0.4391(7) 0.4445(8) 0.039(3) Uani 0.423(7) 1 d . U P B 1
H15 H 0.854800 0.463811 0.476292 0.047 Uiso 0.423(7) 1 calc R . P B 1
C16 C 0.3090(11) 0.4421(7) 0.4472(7) 0.070(4) Uani 0.578(6) 1 d . U P A 1
H16 H 0.358886 0.467781 0.479290 0.084 Uiso 0.578(6) 1 calc R . P A 1
C18 C 0.2295(11) 0.4012(7) 0.4687(7) 0.073(4) Uani 0.578(6) 1 d . U P A 1
H18 H 0.229545 0.398769 0.515928 0.088 Uiso 0.578(6) 1 calc R . P A 1
C19 C 0.7272(12) 0.4016(8) 0.4706(8) 0.044(3) Uani 0.423(7) 1 d . U P B 1
H19 H 0.726070 0.401535 0.517711 0.053 Uiso 0.423(7) 1 calc R . P B 1
C22 C 0.4667(9) 0.5266(6) 0.2522(7) 0.070(3) Uani 0.578(6) 1 d . U P A 1
H22 H 0.452854 0.568319 0.266489 0.084 Uiso 0.578(6) 1 calc R . P A 1
C26 C 0.4655(8) 0.4130(6) 0.2679(6) 0.062(3) Uani 0.578(6) 1 d . U P A 1
H26 H 0.451331 0.377463 0.293888 0.074 Uiso 0.578(6) 1 calc R . P A 1
C29 C 0.5086(8) 0.4036(6) 0.2104(6) 0.075(4) Uani 0.578(6) 1 d D U P A 1
H29 H 0.522415 0.361962 0.195927 0.091 Uiso 0.578(6) 1 calc R . P A 1
C16A C 0.2204(13) 0.4702(8) 0.4165(8) 0.046(3) Uani 0.422(6) 1 d . U P A 2
H16A H 0.214(7) 0.515(5) 0.434(5) 0.055 Uiso 0.422(6) 1 d R . P A 2
C18A C 0.1408(12) 0.4329(7) 0.4374(7) 0.039(3) Uani 0.422(6) 1 d . U P A 2
H18A H 0.088(7) 0.451(4) 0.461(4) 0.047 Uiso 0.422(6) 1 d R . P A 2
C5A C 0.2192(14) 0.3395(10) 0.3808(9) 0.052(4) Uani 0.422(6) 1 d . U P A 2
H5A H 0.213571 0.296454 0.366440 0.062 Uiso 0.422(6) 1 calc R . P A 2
C2A C 0.2997(14) 0.3819(8) 0.3615(10) 0.050(4) Uani 0.422(6) 1 d . U P A 2
H2A H 0.348222 0.364674 0.335158 0.060 Uiso 0.422(6) 1 calc R . P A 2
C0AA C 0.418(2) 0.4894(10) 0.2942(14) 0.040(4) Uani 0.422(6) 1 d . U P A 2
C22A C 0.5268(11) 0.5119(7) 0.2842(8) 0.049(4) Uani 0.422(6) 1 d . U P A 2
H22A H 0.574817 0.531877 0.322114 0.058 Uiso 0.422(6) 1 calc R . P A 2
C26A C 0.3479(14) 0.4598(8) 0.2353(8) 0.073(5) Uani 0.422(6) 1 d . U P A 2
H26A H 0.275570 0.443267 0.235457 0.087 Uiso 0.422(6) 1 calc R . P A 2
C29A C 0.3964(14) 0.4572(8) 0.1752(8) 0.087(6) Uani 0.422(6) 1 d . U P A 2
H29A H 0.350527 0.438883 0.135398 0.104 Uiso 0.422(6) 1 calc R . P A 2
C11A C 0.5671(13) 0.5070(8) 0.2249(9) 0.064(5) Uani 0.422(6) 1 d . U P A 2
H11A H 0.638920 0.523122 0.223007 0.076 Uiso 0.422(6) 1 calc R . P A 2
C3A C 0.500(3) 0.4781(11) 0.1693(14) 0.091(8) Uani 0.422(6) 1 d . U P A 2
H3A H 0.524550 0.472723 0.128018 0.109 Uiso 0.422(6) 1 calc R . P A 2
C6A C 0.7238(11) 0.3436(7) 0.3803(6) 0.060(3) Uani 0.577(7) 1 d . U P B 2
H6A H 0.719717 0.300494 0.365986 0.072 Uiso 0.577(7) 1 calc R . P B 2
C19A C 0.6621(11) 0.4290(6) 0.4390(7) 0.065(4) Uani 0.577(7) 1 d . U P B 2
H19A H 0.615472 0.446137 0.466617 0.078 Uiso 0.577(7) 1 calc R . P B 2
C15A C 0.7385(10) 0.4704(7) 0.4160(7) 0.063(3) Uani 0.577(7) 1 d . U P B 2
H15A H 0.741923 0.514422 0.426738 0.076 Uiso 0.577(7) 1 calc R . P B 2
C1A C 0.8004(12) 0.3838(7) 0.3581(6) 0.059(3) Uani 0.577(7) 1 d . U P B 2
H1A H 0.846300 0.367609 0.329608 0.071 Uiso 0.577(7) 1 calc R . P B 2
C4AA C 0.9462(9) 0.4111(5) 0.2651(5) 0.050(4) Uani 0.423(7) 1 d . U P B 1
H4AA H 0.930898 0.375329 0.290291 0.060 Uiso 0.423(7) 1 calc R . P B 1
C9 C 0.9926(10) 0.4025(4) 0.2069(6) 0.072(5) Uani 0.423(7) 1 d G U P B 1
H9 H 1.008279 0.360938 0.193155 0.087 Uiso 0.423(7) 1 calc R . P B 1
C5AA C 1.0154(12) 0.4560(6) 0.1691(5) 0.062(4) Uani 0.423(7) 1 d G U P B 1
H5AA H 1.046429 0.450257 0.130202 0.074 Uiso 0.423(7) 1 calc R . P B 1
C3AA C 0.9919(12) 0.5182(5) 0.1896(6) 0.078(6) Uani 0.423(7) 1 d G U P B 1
H3AA H 1.007197 0.553965 0.164386 0.094 Uiso 0.423(7) 1 calc R . P B 1
C2AA C 0.9455(11) 0.5268(4) 0.2478(6) 0.063(4) Uani 0.423(7) 1 d G U P B 1
H2AA H 0.929816 0.568357 0.261522 0.075 Uiso 0.423(7) 1 calc R . P B 1
C1AA C 0.9227(11) 0.4733(6) 0.2855(5) 0.044(5) Uani 0.423(7) 1 d G U P B 1
C1AB C 0.9358(15) 0.4822(7) 0.2952(9) 0.062(4) Uani 0.577(7) 1 d . U P B 2
C2AB C 1.0421(12) 0.5102(7) 0.2904(9) 0.097(5) Uani 0.577(7) 1 d . U P B 2
H2AB H 1.089855 0.527687 0.330082 0.116 Uiso 0.577(7) 1 calc R . P B 2
C3AB C 1.0757(15) 0.5119(8) 0.2275(11) 0.122(6) Uani 0.577(7) 1 d . U P B 2
H3AB H 1.146178 0.529012 0.224080 0.147 Uiso 0.577(7) 1 calc R . P B 2
C5AB C 1.001(2) 0.4872(7) 0.1710(11) 0.107(6) Uani 0.577(7) 1 d . U P B 2
H5AB H 1.023597 0.489470 0.128781 0.129 Uiso 0.577(7) 1 calc R . P B 2
C9A C 0.8895(15) 0.4578(8) 0.1686(9) 0.139(7) Uani 0.577(7) 1 d . U P B 2
H9A H 0.840781 0.440854 0.129017 0.167 Uiso 0.577(7) 1 calc R . P B 2
C4AB C 0.8677(11) 0.4589(7) 0.2349(8) 0.092(5) Uani 0.577(7) 1 d . U P B 2
H4AB H 0.797623 0.441589 0.238940 0.111 Uiso 0.577(7) 1 calc R . 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
O001 C00F 1.334(7) . ?
O002 C00K 1.366(7) . ?
N003 C007 1.315(7) . ?
N003 C008 1.401(8) . ?
N004 C00E 1.432(7) . ?
N004 C00T 1.236(7) . ?
O005 C00B 1.216(8) . ?
O006 C00V 1.202(8) . ?
C007 C009 1.436(8) . ?
C008 C5 1.353(14) . ?
C008 C18 1.402(13) . ?
C008 C18A 1.466(15) . ?
C008 C5A 1.367(19) . ?
C009 C00A 1.359(8) . ?
C009 C00K 1.398(9) . ?
C00A C00L 1.420(8) . ?
C00B C00H 1.447(9) . ?
C00B C1AA 1.555(10) . ?
C00B C1AB 1.434(16) . ?
C00C C00V 1.516(9) . ?
C00C C2 1.411(15) . ?
C00C C16 1.373(13) . ?
C00C C16A 1.560(15) . ?
C00C C2A 1.305(18) . ?
C00D C00K 1.400(8) . ?
C00D C00N 1.381(9) . ?
C00D C00W 1.502(10) . ?
C00E C6 1.352(16) . ?
C00E C19 1.381(16) . ?
C00E C6A 1.380(13) . ?
C00E C19A 1.379(13) . ?
C00F C00J 1.398(9) . ?
C00F C00P 1.417(8) . ?
C00G C00O 1.379(10) . ?
C00G C00P 1.408(9) . ?
C00H C1 1.446(18) . ?
C00H C15 1.353(14) . ?
C00H C15A 1.378(12) . ?
C00H C1A 1.278(15) . ?
C00I C00P 1.559(9) . ?
C00I C00X 1.464(10) . ?
C00I C00Z 1.506(9) . ?
C00I C011 1.509(9) . ?
C00J C00T 1.453(9) . ?
C00J C00U 1.441(8) . ?
C00L C00N 1.387(9) . ?
C00L C00Q 1.541(9) . ?
C00M C00V 1.602(17) . ?
C00M C22 1.34(2) . ?
C00M C26 1.398(19) . ?
C00O C00R 1.519(9) . ?
C00O C00U 1.333(8) . ?
C00Q C013 1.512(9) . ?
C00Q C014 1.514(10) . ?
C00Q C016 1.547(11) . ?
C00R C010 1.507(12) . ?
C00R C019 1.542(9) . ?
C00R C01A 1.505(9) . ?
C00V C0AA 1.33(2) . ?
C00W C00Y 1.564(9) . ?
C00W C015 1.569(9) . ?
C00W C017 1.592(10) . ?
C1 C6 1.39(2) . ?
C2 C5 1.369(17) . ?
C3 C11 1.39(3) . ?
C3 C29 1.348(16) . ?
C11 C22 1.356(15) . ?
C15 C19 1.373(18) . ?
C16 C18 1.404(15) . ?
C26 C29 1.358(10) . ?
C16A C18A 1.357(17) . ?
C5A C2A 1.41(2) . ?
C0AA C22A 1.44(3) . ?
C0AA C26A 1.41(3) . ?
C22A C11A 1.36(2) . ?
C26A C29A 1.43(2) . ?
C29A C3A 1.34(3) . ?
C11A C3A 1.34(3) . ?
C6A C1A 1.375(16) . ?
C19A C15A 1.397(14) . ?
C4AA C9 1.3900 . ?
C4AA C1AA 1.3900 . ?
C9 C5AA 1.3900 . ?
C5AA C3AA 1.3900 . ?
C3AA C2AA 1.3900 . ?
C2AA C1AA 1.3900 . ?
C1AB C2AB 1.42(2) . ?
C1AB C4AB 1.37(2) . ?
C2AB C3AB 1.38(2) . ?
C3AB C5AB 1.36(3) . ?
C5AB C9A 1.45(2) . ?
C9A C4AB 1.386(19) . ?

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
C007 N003 C008 119.9(6) . . ?
C00T N004 C00E 120.6(6) . . ?
N003 C007 C009 123.6(6) . . ?
N003 C008 C18 124.1(8) . . ?
N003 C008 C18A 117.4(7) . . ?
C5 C008 N003 117.9(8) . . ?
C5 C008 C18 116.4(9) . . ?
C5A C008 N003 117.5(10) . . ?
C5A C008 C18A 124.5(11) . . ?
C00A C009 C007 118.0(6) . . ?
C00A C009 C00K 121.2(6) . . ?
C00K C009 C007 120.8(6) . . ?
C009 C00A C00L 118.4(7) . . ?
O005 C00B C00H 120.0(7) . . ?
O005 C00B C1AA 123.1(8) . . ?
O005 C00B C1AB 113.5(10) . . ?
C00H C00B C1AA 116.9(7) . . ?
C1AB C00B C00H 126.5(10) . . ?
C00V C00C C16A 119.0(8) . . ?
C2 C00C C00V 125.3(8) . . ?
C16 C00C C00V 115.7(8) . . ?
C16 C00C C2 118.6(9) . . ?
C2A C00C C00V 126.0(10) . . ?
C2A C00C C16A 114.8(11) . . ?
C00K C00D C00W 123.7(6) . . ?
C00N C00D C00K 114.9(7) . . ?
C00N C00D C00W 121.2(6) . . ?
C6 C00E N004 113.6(8) . . ?
C6 C00E C19 123.5(10) . . ?
C19 C00E N004 122.7(8) . . ?
C6A C00E N004 122.4(8) . . ?
C19A C00E N004 123.2(7) . . ?
C19A C00E C6A 114.1(9) . . ?
O001 C00F C00J 119.5(5) . . ?
O001 C00F C00P 121.7(6) . . ?
C00J C00F C00P 118.7(6) . . ?
C00O C00G C00P 126.6(6) . . ?
C1 C00H C00B 125.0(9) . . ?
C15 C00H C00B 120.1(8) . . ?
C15 C00H C1 114.8(10) . . ?
C15A C00H C00B 115.3(8) . . ?
C1A C00H C00B 122.5(9) . . ?
C1A C00H C15A 122.2(10) . . ?
C00X C00I C00P 111.1(7) . . ?
C00X C00I C00Z 107.0(6) . . ?
C00X C00I C011 109.5(7) . . ?
C00Z C00I C00P 111.9(7) . . ?
C00Z C00I C011 108.0(7) . . ?
C011 C00I C00P 109.2(6) . . ?
C00F C00J C00T 122.2(6) . . ?
C00F C00J C00U 118.1(6) . . ?
C00U C00J C00T 119.7(6) . . ?
O002 C00K C009 120.5(6) . . ?
O002 C00K C00D 117.1(6) . . ?
C009 C00K C00D 122.3(6) . . ?
C00A C00L C00Q 117.9(7) . . ?
C00N C00L C00A 118.7(6) . . ?
C00N C00L C00Q 123.5(7) . . ?
C22 C00M C00V 117.7(14) . . ?
C22 C00M C26 119.4(13) . . ?
C26 C00M C00V 122.8(13) . . ?
C00D C00N C00L 124.4(6) . . ?
C00G C00O C00R 122.7(6) . . ?
C00U C00O C00G 113.8(7) . . ?
C00U C00O C00R 123.5(7) . . ?
C00F C00P C00I 119.6(6) . . ?
C00G C00P C00F 117.1(6) . . ?
C00G C00P C00I 123.2(6) . . ?
C00L C00Q C016 112.4(6) . . ?
C013 C00Q C00L 110.8(5) . . ?
C013 C00Q C014 110.0(7) . . ?
C013 C00Q C016 106.0(7) . . ?
C014 C00Q C00L 111.6(7) . . ?
C014 C00Q C016 105.9(6) . . ?
C00O C00R C019 112.8(7) . . ?
C010 C00R C00O 107.9(7) . . ?
C010 C00R C019 107.3(6) . . ?
C01A C00R C00O 107.9(5) . . ?
C01A C00R C010 113.2(9) . . ?
C01A C00R C019 107.8(7) . . ?
N004 C00T C00J 122.6(7) . . ?
C00O C00U C00J 125.6(7) . . ?
O006 C00V C00C 119.9(7) . . ?
O006 C00V C00M 121.1(9) . . ?
O006 C00V C0AA 117.2(13) . . ?
C00C C00V C00M 118.9(9) . . ?
C0AA C00V C00C 121.5(13) . . ?
C00D C00W C00Y 111.1(6) . . ?
C00D C00W C015 111.6(7) . . ?
C00D C00W C017 109.5(7) . . ?
C00Y C00W C015 106.7(6) . . ?
C00Y C00W C017 109.6(7) . . ?
C015 C00W C017 108.4(6) . . ?
C6 C1 C00H 121.0(14) . . ?
C5 C2 C00C 120.3(12) . . ?
C29 C3 C11 122.0(17) . . ?
C008 C5 C2 122.3(13) . . ?
C00E C6 C1 118.3(13) . . ?
C22 C11 C3 118.5(14) . . ?
C00H C15 C19 126.0(13) . . ?
C00C C16 C18 118.3(11) . . ?
C008 C18 C16 122.3(11) . . ?
C15 C19 C00E 115.9(12) . . ?
C00M C22 C11 121.2(13) . . ?
C29 C26 C00M 120.7(11) . . ?
C3 C29 C26 118.3(13) . . ?
C18A C16A C00C 123.8(13) . . ?
C16A C18A C008 113.2(12) . . ?
C008 C5A C2A 117.9(17) . . ?
C00C C2A C5A 125.0(16) . . ?
C00V C0AA C22A 120(2) . . ?
C00V C0AA C26A 125(2) . . ?
C26A C0AA C22A 114.7(19) . . ?
C11A C22A C0AA 126.8(18) . . ?
C0AA C26A C29A 114.8(16) . . ?
C3A C29A C26A 127.8(17) . . ?
C3A C11A C22A 118(2) . . ?
C11A C3A C29A 118(2) . . ?
C1A C6A C00E 123.4(12) . . ?
C00E C19A C15A 122.9(9) . . ?
C00H C15A C19A 117.2(11) . . ?
C00H C1A C6A 120.1(12) . . ?
C9 C4AA C1AA 120.0 . . ?
C4AA C9 C5AA 120.0 . . ?
C3AA C5AA C9 120.0 . . ?
C2AA C3AA C5AA 120.0 . . ?
C3AA C2AA C1AA 120.0 . . ?
C4AA C1AA C00B 122.9(8) . . ?
C2AA C1AA C00B 116.5(8) . . ?
C2AA C1AA C4AA 120.0 . . ?
C2AB C1AB C00B 123.3(16) . . ?
C4AB C1AB C00B 118.7(15) . . ?
C4AB C1AB C2AB 117.1(14) . . ?
C3AB C2AB C1AB 120.8(17) . . ?
C5AB C3AB C2AB 116.9(18) . . ?
C3AB C5AB C9A 127.7(18) . . ?
C4AB C9A C5AB 109.1(15) . . ?
C1AB C4AB C9A 128.4(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
