#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:56:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570878
loop_
_publ_author_name
'Liao, Qiuyan'
'Li, Aisen'
'Huang, Arui'
'Wang, Jiaqiang'
'Chang, Kai'
'Li, Hehua'
'Yao, Pengfei'
'Zhong, Cheng'
'Xie, Peidong'
'Wang, Jinfeng'
'Li, Zhen'
'Li, Qianqian'
_publ_section_title
;
 Controllable π-π coupling of intramolecular dimer models in
 aggregated states.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4364
_journal_page_last               4373
_journal_paper_doi               10.1039/d3sc05533g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C37 H38 O'
_chemical_formula_sum            'C37 H38 O'
_chemical_formula_weight         498.713
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.254(3)
_cell_length_b                   11.5590(16)
_cell_length_c                   38.103(5)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.40
_cell_volume                     5837.5(17)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            44149
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8292.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             2144.855
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2772
_refine_diff_density_min         -0.2432
_refine_diff_density_rms         0.0612
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.8802
_refine_ls_goodness_of_fit_ref   1.0934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.0885
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+1.9776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1495
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                3355
_reflns_number_total             5126
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc05533g4.cif
_cod_data_source_block           Y
_cod_depositor_comments
'Adding full bibliography for 1570870--1570891.cif.'
_cod_original_cell_volume        5837.6(18)
_cod_database_code               1570878
_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
2. Restrained distances
 C30-C31 \\sim C30-C31a
 with sigma of 0.02
 C30-C32 \\sim C30-C32a
 with sigma of 0.02
 C30-C33 \\sim C30-C33a
 with sigma of 0.02
3. Rigid bond restraints
 C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(C32a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C33) \\sim Ueq, Uanis(C33a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C35a)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C36a)=Sof(H36d)=Sof(H36e)=
 Sof(H36f)=Sof(C37a)=Sof(H37d)=Sof(H37e)=Sof(H37f)=Sof(H35d)=Sof(H35e)=
 Sof(H35f)=Sof(H36d)=Sof(H36e)=Sof(H36f)=Sof(H37d)=Sof(H37e)=Sof(H37f)=1-FVAR(1)
 Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(H36c)=
 Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(H36a)=
 Sof(H36b)=Sof(H36c)=Sof(H37a)=Sof(H37b)=Sof(H37c)=FVAR(1)
 Sof(C31a)=Sof(C32a)=Sof(C33a)=Sof(H31d)=Sof(H31e)=Sof(H31f)=Sof(H32d)=
 Sof(H32e)=Sof(H32f)=Sof(H33d)=Sof(H33e)=Sof(H33f)=1-FVAR(2)
 Sof(C31)=Sof(C32)=Sof(C33)=Sof(H31a)=Sof(H31b)=Sof(H31c)=Sof(H32a)=Sof(H32b)=
 Sof(H32c)=Sof(H33a)=Sof(H33b)=Sof(H33c)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C12(H12), C11(H11), C9(H9), C26(H26), C17(H17), C16(H16),
 C15(H15), C14(H14), C21(H21), C22(H22), C23(H23), C24(H24)
6.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C35a(H35d,H35e,H35f),
 C36(H36a,H36b,H36c), C36a(H36d,H36e,H36f), C37(H37a,H37b,H37c), C37a(H37d,H37e,
 H37f), C31a(H31d,H31e,H31f), C32a(H32d,H32e,H32f), C33a(H33d,H33e,H33f)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.49277(10) 0.54210(14) 0.14574(3) 0.0475(4) Uani 1.000000 . . .
C1 C 0.52303(15) 0.57767(19) 0.11288(5) 0.0386(5) Uani 1.000000 . . .
C2 C 0.46093(16) 0.6598(2) 0.09711(6) 0.0445(6) Uani 1.000000 . . .
C3 C 0.48730(18) 0.6998(2) 0.06424(6) 0.0519(6) Uani 1.000000 . . .
C4 C 0.57243(17) 0.6622(2) 0.04641(5) 0.0464(6) Uani 1.000000 . . .
C5 C 0.63077(16) 0.5801(2) 0.06311(5) 0.0434(6) Uani 1.000000 . . .
C6 C 0.60840(15) 0.53557(19) 0.09631(5) 0.0370(5) Uani 1.000000 . . .
C7 C 0.55244(15) 0.46452(18) 0.16378(5) 0.0371(5) Uani 1.000000 . . .
C8 C 0.63854(15) 0.41587(18) 0.14990(5) 0.0356(5) Uani 1.000000 . . .
C9 C 0.69050(16) 0.33804(18) 0.17148(5) 0.0416(5) Uani 1.000000 . . .
C10 C 0.66006(17) 0.30872(18) 0.20516(5) 0.0405(5) Uani 1.000000 . . .
C11 C 0.57281(17) 0.3612(2) 0.21762(6) 0.0466(6) Uani 1.000000 . . .
C12 C 0.51919(17) 0.4376(2) 0.19722(5) 0.0450(6) Uani 1.000000 . . .
C13 C 0.1848(2) 0.7156(4) 0.11966(8) 0.0802(11) Uani 1.000000 . . .
C14 C 0.0886(2) 0.6650(5) 0.11065(10) 0.1120(16) Uani 1.000000 . . .
C15 C 0.0818(3) 0.5739(5) 0.08917(11) 0.1224(18) Uani 1.000000 . . .
C16 C 0.1684(2) 0.5228(3) 0.07538(8) 0.0934(11) Uani 1.000000 . . .
C17 C 0.2610(2) 0.5659(3) 0.08304(7) 0.0716(9) Uani 1.000000 . . .
C18 C 0.27354(18) 0.6628(3) 0.10557(7) 0.0593(7) Uani 1.000000 . . .
C19 C 0.36876(17) 0.7067(2) 0.11482(6) 0.0502(6) Uani 1.000000 . . .
C20 C 0.3779(2) 0.7989(2) 0.13868(6) 0.0578(7) Uani 1.000000 . . .
C21 C 0.4723(2) 0.8412(3) 0.15055(7) 0.0700(8) Uani 1.000000 . . .
C22 C 0.4785(3) 0.9319(3) 0.17282(8) 0.0940(11) Uani 1.000000 . . .
C23 C 0.3910(4) 0.9897(3) 0.18426(10) 0.1098(13) Uani 1.000000 . . .
C24 C 0.2996(4) 0.9521(4) 0.17376(10) 0.1023(13) Uani 1.000000 . . .
C25 C 0.2883(2) 0.8544(3) 0.15155(8) 0.0754(9) Uani 1.000000 . . .
C26 C 0.1945(3) 0.8098(4) 0.14156(9) 0.0924(12) Uani 1.000000 . . .
C27 C 0.67562(16) 0.44393(19) 0.11296(5) 0.0410(5) Uani 1.000000 . . .
C28 C 0.78445(17) 0.4892(3) 0.11443(7) 0.0633(8) Uani 1.000000 . . .
C29 C 0.6724(2) 0.3334(2) 0.09034(6) 0.0679(8) Uani 1.000000 . . .
C30 C 0.5972(2) 0.7115(2) 0.01008(6) 0.0586(7) Uani 1.000000 D . .
C31 C 0.5177(3) 0.6754(4) -0.01589(8) 0.0967(17) Uani 0.861(6) D U 1
C32 C 0.6003(4) 0.8450(3) 0.01273(9) 0.0913(16) Uani 0.861(6) D U 1
C33 C 0.7005(3) 0.6745(4) -0.00272(9) 0.0917(16) Uani 0.861(6) D U 1
C34 C 0.72083(19) 0.2248(2) 0.22797(6) 0.0514(6) Uani 1.000000 . U .
C35 C 0.7568(8) 0.1257(6) 0.20693(14) 0.112(4) Uani 0.720(15) . . 1
C35a C 0.8346(13) 0.202(2) 0.2113(4) 0.111(9) Uani 0.280(15) . . 2
C36 C 0.8072(5) 0.2904(5) 0.2441(2) 0.096(3) Uani 0.720(15) . . 1
C36a C 0.744(2) 0.2673(18) 0.2622(4) 0.133(14) Uani 0.280(15) . . 2
C37 C 0.6562(4) 0.1778(6) 0.25871(16) 0.094(3) Uani 0.720(15) . . 1
C37a C 0.6746(19) 0.1070(13) 0.2273(7) 0.146(14) Uani 0.280(15) . . 2
C31a C 0.518(2) 0.797(2) -0.0036(7) 0.100(10) Uani 0.139(6) D U 2
C32a C 0.695(2) 0.777(3) 0.0090(10) 0.133(13) Uani 0.139(6) D U 2
C33a C 0.601(3) 0.606(2) -0.0173(7) 0.120(12) Uani 0.139(6) D U 2
H5 H 0.68806(16) 0.5530(2) 0.05167(5) 0.0521(7) Uiso 1.000000 R . .
H3 H 0.44607(18) 0.7545(2) 0.05355(6) 0.0623(8) Uiso 1.000000 R . .
H12 H 0.46054(17) 0.4713(2) 0.20590(5) 0.0540(7) Uiso 1.000000 R . .
H11 H 0.55028(17) 0.3443(2) 0.24016(6) 0.0560(7) Uiso 1.000000 R . .
H9 H 0.74887(16) 0.30397(18) 0.16272(5) 0.0499(6) Uiso 1.000000 R . .
H26 H 0.1363(3) 0.8452(4) 0.15004(9) 0.1109(15) Uiso 1.000000 R . .
H17 H 0.3177(2) 0.5311(3) 0.07330(7) 0.0859(10) Uiso 1.000000 R . .
H16 H 0.1626(2) 0.4586(3) 0.06081(8) 0.1121(14) Uiso 1.000000 R . .
H15 H 0.0187(3) 0.5443(5) 0.08338(11) 0.147(2) Uiso 1.000000 R . .
H14 H 0.0299(2) 0.6966(5) 0.12001(10) 0.1344(19) Uiso 1.000000 R . .
H21 H 0.5312(2) 0.8058(3) 0.14284(7) 0.0840(9) Uiso 1.000000 R . .
H22 H 0.5413(3) 0.9565(3) 0.18068(8) 0.1128(13) Uiso 1.000000 R . .
H23 H 0.3963(4) 1.0535(3) 0.19900(10) 0.1317(16) Uiso 1.000000 R . .
H24 H 0.2422(4) 0.9913(4) 0.18129(10) 0.1228(16) Uiso 1.000000 R . .
H28a H 0.8077(5) 0.5053(15) 0.09107(7) 0.0950(12) Uiso 1.000000 GR . .
H28b H 0.7866(3) 0.5588(9) 0.1282(4) 0.0950(12) Uiso 1.000000 GR . .
H28c H 0.8271(3) 0.4318(7) 0.1250(4) 0.0950(12) Uiso 1.000000 GR . .
H29a H 0.6044(3) 0.3048(9) 0.0894(4) 0.1018(12) Uiso 1.000000 GR . .
H29b H 0.6953(13) 0.3509(4) 0.06704(15) 0.1018(12) Uiso 1.000000 GR . .
H29c H 0.7153(11) 0.2756(6) 0.1006(3) 0.1018(12) Uiso 1.000000 GR . .
H31a H 0.5185(16) 0.5928(5) -0.0184(6) 0.145(3) Uiso 0.861(6) GR . 1
H31b H 0.4526(4) 0.700(2) -0.0077(4) 0.145(3) Uiso 0.861(6) GR . 1
H31c H 0.5312(13) 0.711(2) -0.0382(2) 0.145(3) Uiso 0.861(6) GR . 1
H32a H 0.5344(6) 0.8735(4) 0.0186(8) 0.137(2) Uiso 0.861(6) GR . 1
H32b H 0.6473(17) 0.8674(3) 0.0306(5) 0.137(2) Uiso 0.861(6) GR . 1
H32c H 0.621(2) 0.8769(3) -0.0094(2) 0.137(2) Uiso 0.861(6) GR . 1
H33a H 0.7500(4) 0.692(2) 0.0149(3) 0.138(2) Uiso 0.861(6) GR . 1
H33b H 0.7003(7) 0.5929(7) -0.0073(7) 0.138(2) Uiso 0.861(6) GR . 1
H33c H 0.7168(10) 0.716(2) -0.0239(4) 0.138(2) Uiso 0.861(6) GR . 1
H35a H 0.7001(8) 0.086(2) 0.1968(10) 0.168(6) Uiso 0.720(15) GR . 1
H35b H 0.800(3) 0.1531(7) 0.1886(8) 0.168(6) Uiso 0.720(15) GR . 1
H35c H 0.793(3) 0.073(2) 0.2218(3) 0.168(6) Uiso 0.720(15) GR . 1
H35d H 0.8284(13) 0.174(9) 0.1878(11) 0.166(14) Uiso 0.280(15) GR . 2
H35e H 0.872(3) 0.274(3) 0.211(3) 0.166(14) Uiso 0.280(15) GR . 2
H35f H 0.870(4) 0.146(8) 0.2254(17) 0.166(14) Uiso 0.280(15) GR . 2
H36a H 0.8503(17) 0.319(3) 0.2259(2) 0.145(5) Uiso 0.720(15) GR . 1
H36b H 0.7813(5) 0.354(2) 0.2576(9) 0.145(5) Uiso 0.720(15) GR . 1
H36c H 0.8450(19) 0.2398(10) 0.2591(9) 0.145(5) Uiso 0.720(15) GR . 1
H36d H 0.784(9) 0.336(8) 0.2603(4) 0.20(2) Uiso 0.280(15) GR . 2
H36e H 0.682(2) 0.285(12) 0.2744(14) 0.20(2) Uiso 0.280(15) GR . 2
H36f H 0.780(10) 0.209(5) 0.2750(14) 0.20(2) Uiso 0.280(15) GR . 2
H37a H 0.638(2) 0.2404(8) 0.2740(6) 0.141(5) Uiso 0.720(15) GR . 1
H37b H 0.5962(14) 0.142(3) 0.24957(17) 0.141(5) Uiso 0.720(15) GR . 1
H37c H 0.6944(11) 0.121(2) 0.2716(6) 0.141(5) Uiso 0.720(15) GR . 1
H37d H 0.609(5) 0.110(3) 0.238(4) 0.22(2) Uiso 0.280(15) GR . 2
H37e H 0.668(11) 0.082(6) 0.2034(7) 0.22(2) Uiso 0.280(15) GR . 2
H37f H 0.717(6) 0.054(3) 0.240(4) 0.22(2) Uiso 0.280(15) GR . 2
H31d H 0.452(3) 0.762(7) -0.003(5) 0.151(14) Uiso 0.139(6) GR . 2
H31e H 0.518(11) 0.865(8) 0.011(3) 0.151(14) Uiso 0.139(6) GR . 2
H31f H 0.534(9) 0.818(14) -0.027(2) 0.151(14) Uiso 0.139(6) GR . 2
H32d H 0.695(9) 0.835(16) 0.027(5) 0.199(19) Uiso 0.139(6) GR . 2
H32e H 0.750(3) 0.725(5) 0.013(7) 0.199(19) Uiso 0.139(6) GR . 2
H32f H 0.703(10) 0.813(19) -0.014(3) 0.199(19) Uiso 0.139(6) GR . 2
H33d H 0.653(13) 0.553(11) -0.010(4) 0.181(17) Uiso 0.139(6) GR . 2
H33e H 0.537(7) 0.567(13) -0.018(5) 0.181(17) Uiso 0.139(6) GR . 2
H33f H 0.616(18) 0.635(3) -0.0403(13) 0.181(17) Uiso 0.139(6) GR . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 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
C7 O1 C1 118.70(15) . . ?
C2 C1 O1 115.06(18) . . ?
C6 C1 O1 123.21(18) . . ?
C6 C1 C2 121.74(18) . . ?
C3 C2 C1 118.1(2) . . ?
C19 C2 C1 122.31(18) . . ?
C19 C2 C3 119.63(19) . . ?
C4 C3 C2 123.1(2) . . ?
C5 C4 C3 116.47(19) . . ?
C30 C4 C3 120.0(2) . . ?
C30 C4 C5 123.5(2) . . ?
C6 C5 C4 123.5(2) . . ?
C5 C6 C1 117.17(19) . . ?
C27 C6 C1 122.21(17) . . ?
C27 C6 C5 120.62(18) . . ?
C8 C7 O1 123.28(17) . . ?
C12 C7 O1 114.99(18) . . ?
C12 C7 C8 121.72(19) . . ?
C9 C8 C7 116.37(18) . . ?
C27 C8 C7 122.30(18) . . ?
C27 C8 C9 121.33(18) . . ?
C10 C9 C8 123.9(2) . . ?
C11 C10 C9 116.84(19) . . ?
C34 C10 C9 121.8(2) . . ?
C34 C10 C11 121.36(19) . . ?
C12 C11 C10 121.2(2) . . ?
C11 C12 C7 120.0(2) . . ?
C18 C13 C14 117.6(4) . . ?
C26 C13 C14 123.1(3) . . ?
C26 C13 C18 119.3(3) . . ?
C15 C14 C13 121.6(4) . . ?
C16 C15 C14 120.7(4) . . ?
C17 C16 C15 120.5(4) . . ?
C18 C17 C16 121.7(3) . . ?
C17 C18 C13 117.9(3) . . ?
C19 C18 C13 119.4(3) . . ?
C19 C18 C17 122.8(2) . . ?
C18 C19 C2 119.3(2) . . ?
C20 C19 C2 119.7(2) . . ?
C20 C19 C18 120.9(2) . . ?
C21 C20 C19 123.0(2) . . ?
C25 C20 C19 119.2(3) . . ?
C25 C20 C21 117.8(3) . . ?
C22 C21 C20 121.5(3) . . ?
C23 C22 C21 120.8(4) . . ?
C24 C23 C22 119.7(4) . . ?
C25 C24 C23 121.9(4) . . ?
C24 C25 C20 118.2(3) . . ?
C26 C25 C20 118.5(3) . . ?
C26 C25 C24 123.3(3) . . ?
C25 C26 C13 122.6(3) . . ?
C8 C27 C6 110.11(16) . . ?
C28 C27 C6 109.14(18) . . ?
C28 C27 C8 109.95(17) . . ?
C29 C27 C6 109.11(18) . . ?
C29 C27 C8 109.29(18) . . ?
C29 C27 C28 109.2(2) . . ?
C31 C30 C4 109.9(2) . . ?
C32 C30 C4 108.5(2) . . ?
C32 C30 C31 109.8(3) . . ?
C33 C30 C4 112.3(2) . . ?
C33 C30 C31 110.1(3) . . ?
C33 C30 C32 106.2(3) . . ?
C31a C30 C4 113.5(10) . . ?
C31a C30 C31 58.3(12) . . ?
C31a C30 C32 53.0(12) . . ?
C31a C30 C33 133.8(10) . . ?
C32a C30 C4 113.4(14) . . ?
C32a C30 C31 136.6(14) . . ?
C32a C30 C32 58.5(16) . . ?
C32a C30 C33 49.7(16) . . ?
C32a C30 C31a 105.0(19) . . ?
C33a C30 C4 108.2(11) . . ?
C33a C30 C31 52.1(13) . . ?
C33a C30 C32 143.0(11) . . ?
C33a C30 C33 63.0(13) . . ?
C33a C30 C31a 107.0(17) . . ?
C33a C30 C32a 110(2) . . ?
C35 C34 C10 110.7(3) . . ?
C35a C34 C10 111.2(5) . . ?
C35a C34 C35 51.4(7) . . ?
C36 C34 C10 108.2(3) . . ?
C36 C34 C35 111.6(5) . . ?
C36 C34 C35a 62.8(8) . . ?
C36a C34 C10 114.4(7) . . ?
C36a C34 C35 134.0(7) . . ?
C36a C34 C35a 102.1(12) . . ?
C36a C34 C36 44.8(11) . . ?
C37 C34 C10 111.1(2) . . ?
C37 C34 C35 108.5(4) . . ?
C37 C34 C35a 137.5(5) . . ?
C37 C34 C36 106.8(4) . . ?
C37 C34 C36a 63.1(12) . . ?
C37a C34 C10 110.6(7) . . ?
C37a C34 C35 54.3(10) . . ?
C37a C34 C35a 102.9(12) . . ?
C37a C34 C36 141.2(7) . . ?
C37a C34 C36a 114.7(13) . . ?
C37a C34 C37 57.8(11) . . ?
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 C1 1.378(2) . ?
O1 C7 1.379(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.380(3) . ?
C2 C19 1.497(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.379(3) . ?
C4 C30 1.533(3) . ?
C5 C6 1.398(3) . ?
C6 C27 1.522(3) . ?
C7 C8 1.378(3) . ?
C7 C12 1.383(3) . ?
C8 C9 1.400(3) . ?
C8 C27 1.526(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.390(3) . ?
C10 C34 1.532(3) . ?
C11 C12 1.375(3) . ?
C13 C14 1.445(5) . ?
C13 C18 1.430(4) . ?
C13 C26 1.378(5) . ?
C14 C15 1.337(6) . ?
C15 C16 1.393(6) . ?
C16 C17 1.357(4) . ?
C17 C18 1.421(4) . ?
C18 C19 1.405(4) . ?
C19 C20 1.407(4) . ?
C20 C21 1.417(4) . ?
C20 C25 1.436(4) . ?
C21 C22 1.351(4) . ?
C22 C23 1.407(5) . ?
C23 C24 1.349(5) . ?
C24 C25 1.419(5) . ?
C25 C26 1.400(5) . ?
C27 C28 1.535(3) . ?
C27 C29 1.542(3) . ?
C30 C31 1.505(4) . ?
C30 C32 1.546(5) . ?
C30 C33 1.515(4) . ?
C30 C31a 1.54(2) . ?
C30 C32a 1.51(3) . ?
C30 C33a 1.61(2) . ?
C34 C35 1.477(5) . ?
C34 C35a 1.657(15) . ?
C34 C36 1.505(6) . ?
C34 C36a 1.427(13) . ?
C34 C37 1.550(5) . ?
C34 C37a 1.493(14) . ?
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 C1 C2 C3 179.5(2) . . . . ?
O1 C1 C2 C19 0.6(2) . . . . ?
O1 C1 C6 C5 -179.4(2) . . . . ?
O1 C1 C6 C27 1.1(3) . . . . ?
O1 C7 C8 C9 -179.6(2) . . . . ?
O1 C7 C8 C27 -0.0(2) . . . . ?
O1 C7 C12 C11 -179.99(19) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C19 C18 -100.3(2) . . . . ?
C1 C2 C19 C20 83.9(2) . . . . ?
C1 C6 C5 C4 -0.3(2) . . . . ?
C1 C6 C27 C8 -4.1(2) . . . . ?
C1 C6 C27 C28 -124.8(2) . . . . ?
C1 C6 C27 C29 115.9(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C2 C3 C4 C30 -179.5(2) . . . . ?
C2 C19 C18 C13 -173.4(2) . . . . ?
C2 C19 C18 C17 7.7(2) . . . . ?
C2 C19 C20 C21 -8.5(2) . . . . ?
C2 C19 C20 C25 170.9(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C3 C4 C30 C31 -66.0(3) . . . . ?
C3 C4 C30 C32 54.1(3) . . . . ?
C3 C4 C30 C33 171.1(3) . . . . ?
C3 C4 C30 C31a -2.8(14) . . . . ?
C3 C4 C30 C32a 116.9(19) . . . . ?
C3 C4 C30 C33a -121.3(14) . . . . ?
C4 C5 C6 C27 179.2(2) . . . . ?
C5 C6 C27 C8 176.4(2) . . . . ?
C5 C6 C27 C28 55.7(2) . . . . ?
C5 C6 C27 C29 -63.6(2) . . . . ?
C6 C27 C8 C7 3.6(2) . . . . ?
C6 C27 C8 C9 -176.88(17) . . . . ?
C7 C8 C9 C10 -0.0(2) . . . . ?
C7 C8 C27 C28 123.8(2) . . . . ?
C7 C8 C27 C29 -116.3(2) . . . . ?
C7 C12 C11 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C8 C9 C10 C34 -178.8(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C9 C10 C34 C35 -41.8(5) . . . . ?
C9 C10 C34 C35a 13.5(10) . . . . ?
C9 C10 C34 C36 80.7(4) . . . . ?
C9 C10 C34 C36a 128.6(15) . . . . ?
C9 C10 C34 C37 -162.4(4) . . . . ?
C9 C10 C34 C37a -100.1(13) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C13 C18 C17 C16 -1.1(3) . . . . ?
C13 C18 C19 C20 2.3(3) . . . . ?
C13 C26 C25 C20 -0.6(3) . . . . ?
C13 C26 C25 C24 179.3(3) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C19 177.8(2) . . . . ?
C17 C18 C19 C20 -176.6(2) . . . . ?
C18 C19 C20 C21 175.8(2) . . . . ?
C18 C19 C20 C25 -4.8(3) . . . . ?
C19 C20 C21 C22 178.3(3) . . . . ?
C19 C20 C25 C24 -175.9(2) . . . . ?
C19 C20 C25 C26 4.0(3) . . . . ?
C20 C21 C22 C23 -1.8(3) . . . . ?
C20 C25 C24 C23 -3.3(3) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C30 C31 1 1
C30 C32 1 2
C30 C33 1 3
C30 C31a 1 1
C30 C32a 1 2
C30 C33a 1 3
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5207 0.0160 0.0160
2 0.0200 1.5260 0.0204 0.0204
3 0.0200 1.5611 0.0457 0.0457
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C31 0.0100
C32 0.0100
C33 0.0100
C31a 0.0100
C32a 0.0100
C33a 0.0100
