#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159498.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_7159498
loop_
_publ_author_name
'Deng, Yi-Hang'
'Xu, Wen-Li'
'Wang, Lei'
'Tang, Cheng-Yang'
'Fu, Ji-Ya'
'Zhang, Chuan-Bao'
_publ_section_title
;
 Regio- and diastereoselective synthesis of diverse spirocyclic indenes by
 cyclization with indene-dienes as two carbon building blocks.
;
_journal_issue                   33
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6681
_journal_page_last               6686
_journal_paper_doi               10.1039/d3ob00982c
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C40 H37 Cl N2 O2'
_chemical_formula_sum            'C40 H37 Cl N2 O2'
_chemical_formula_weight         613.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.730(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.946(5)
_cell_length_b                   32.16(2)
_cell_length_c                   11.104(6)
_cell_measurement_reflns_used    1424
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.087
_cell_measurement_theta_min      2.334
_cell_volume                     3322(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2271
_diffrn_reflns_av_unetI/netI     0.2093
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.061
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1328 before and 0.0903 after correction. The Ratio of minimum to maximum transmission is 0.6860. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2231
_refine_ls_R_factor_gt           0.0863
_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)+(0.0956P)²+0.1769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2604
_reflns_number_total             6529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00982c2.cif
_cod_data_source_block           m11265_0m
_cod_depositor_comments
;
Adding full bibliography for 7159497--7159499.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C160 H148 Cl4 N8 O8'
_cod_original_formula_weight         2452.66
_cod_original_formula_moiety         '4(C40 H37 Cl N2 O2)'
_cod_original_formula_units_Z            1
_cod_database_code               7159498
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.976
_diffrn_source_source            'Incoatc Ius 3.0 '
_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.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C00A(H00A), C20(H20), C17(H17), C18(H18), C19(H19), C26(H26),
 C23(H23), C22(H22), C5(H5), C24(H24), C2(H2A), C6(H6), C1(H1)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Cl1 Cl 0.39881(18) 0.65634(6) -0.07812(14) 0.0649(6) Uani 1 1 d . . . . .
O1 O 0.3060(4) 0.67690(12) 0.3491(3) 0.0381(10) Uani 1 1 d . . . . .
O2 O 1.0474(4) 0.64418(15) 0.8912(4) 0.0572(12) Uani 1 1 d . . . . .
H2 H 1.090986 0.662752 0.868105 0.086 Uiso 1 1 calc GR . . . .
N2 N 0.7534(5) 0.61249(19) 0.4241(5) 0.0558(15) Uani 1 1 d . . . . .
N1 N 0.7617(5) 0.50656(19) 0.6492(5) 0.0563(15) Uani 1 1 d . . . . .
C15 C 0.3849(5) 0.69490(18) 0.5740(5) 0.0309(13) Uani 1 1 d . . . . .
C27 C 0.6072(5) 0.65246(17) 0.6936(4) 0.0302(13) Uani 1 1 d . . . . .
C9 C 0.4810(5) 0.58053(18) 0.5458(4) 0.0322(13) Uani 1 1 d . . . . .
C28 C 0.7011(5) 0.67792(18) 0.6601(5) 0.0341(13) Uani 1 1 d . . . . .
H28 H 0.662581 0.696909 0.592229 0.041 Uiso 1 1 calc R . . . .
C00A C 0.6648(6) 0.62600(18) 0.7979(4) 0.0341(13) Uani 1 1 d . . . . .
H00A H 0.601972 0.608941 0.822125 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8485(5) 0.67667(18) 0.7220(5) 0.0352(14) Uani 1 1 d . . . . .
C14 C 0.3154(5) 0.70474(19) 0.4460(5) 0.0346(14) Uani 1 1 d . . . . .
C16 C 0.4478(5) 0.65187(17) 0.6175(4) 0.0310(13) Uani 1 1 d . . . . .
H16 H 0.401548 0.641820 0.677678 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3990(5) 0.62124(17) 0.5004(4) 0.0295(12) Uani 1 1 d . . . . .
C20 C 0.3912(5) 0.72547(18) 0.6646(5) 0.0347(14) Uani 1 1 d . . . . .
H20 H 0.439075 0.719702 0.752411 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4139(6) 0.64444(18) 0.3844(5) 0.0363(14) Uani 1 1 d . . . . .
H13 H 0.510078 0.657596 0.411815 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2398(5) 0.60868(19) 0.4764(5) 0.0391(14) Uani 1 1 d . . . . .
H7A H 0.188363 0.631099 0.501549 0.047 Uiso 1 1 calc R . . . .
H7B H 0.188618 0.601695 0.385772 0.047 Uiso 1 1 calc R . . . .
C10 C 0.6114(5) 0.57067(18) 0.5397(5) 0.0351(14) Uani 1 1 d . . . . .
C4 C 0.3966(6) 0.55505(19) 0.6014(5) 0.0375(14) Uani 1 1 d . . . . .
C31 C 0.8101(6) 0.62354(19) 0.8676(5) 0.0386(14) Uani 1 1 d . . . . .
C17 C 0.2478(6) 0.74261(19) 0.4093(5) 0.0394(15) Uani 1 1 d . . . . .
H17 H 0.196820 0.748050 0.321794 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6921(6) 0.5343(2) 0.5996(5) 0.0427(15) Uani 1 1 d . . . . .
C3 C 0.2555(6) 0.57129(19) 0.5610(5) 0.0393(14) Uani 1 1 d . . . . .
C11 C 0.6866(6) 0.5954(2) 0.4748(5) 0.0416(15) Uani 1 1 d . . . . .
C21 C 0.3906(6) 0.6207(2) 0.2615(5) 0.0392(15) Uani 1 1 d . . . . .
C18 C 0.2546(6) 0.7723(2) 0.4999(6) 0.0458(16) Uani 1 1 d . . . . .
H18 H 0.209061 0.798167 0.474721 0.055 Uiso 1 1 calc R . . . .
C30 C 0.8997(6) 0.6483(2) 0.8245(5) 0.0412(15) Uani 1 1 d . . . . .
C19 C 0.3292(6) 0.7640(2) 0.6288(5) 0.0419(15) Uani 1 1 d . . . . .
H19 H 0.337415 0.784431 0.691449 0.050 Uiso 1 1 calc R . . . .
C26 C 0.4074(5) 0.6442(2) 0.1630(5) 0.0424(15) Uani 1 1 d . . . . .
H26 H 0.433105 0.672384 0.176311 0.051 Uiso 1 1 calc R . . . .
C36 C 0.9495(6) 0.7041(2) 0.6775(5) 0.0423(15) Uani 1 1 d . . . . .
C23 C 0.3353(6) 0.5611(2) 0.1198(5) 0.0516(17) Uani 1 1 d . . . . .
H23 H 0.311948 0.532737 0.105957 0.062 Uiso 1 1 calc R . . . .
C22 C 0.3538(6) 0.5792(2) 0.2390(5) 0.0442(16) Uani 1 1 d . . . . .
H22 H 0.341110 0.562950 0.304620 0.053 Uiso 1 1 calc R . . . .
C5 C 0.4292(6) 0.5198(2) 0.6779(5) 0.0467(16) Uani 1 1 d . . . . .
H5 H 0.522262 0.508385 0.704653 0.056 Uiso 1 1 calc R . . . .
C24 C 0.3512(6) 0.5845(2) 0.0241(5) 0.0503(18) Uani 1 1 d . . . . .
H24 H 0.338257 0.572289 -0.056258 0.060 Uiso 1 1 calc R . . . .
C25 C 0.3859(6) 0.6256(2) 0.0438(5) 0.0472(17) Uani 1 1 d . . . . .
C32 C 0.8677(6) 0.5936(2) 0.9840(5) 0.0491(17) Uani 1 1 d . . . . .
C37 C 0.8662(6) 0.7322(2) 0.5665(6) 0.0539(18) Uani 1 1 d . . . . .
H37A H 0.805670 0.715488 0.495297 0.081 Uiso 1 1 calc GR . . . .
H37B H 0.932985 0.748178 0.539003 0.081 Uiso 1 1 calc GR . . . .
H37C H 0.806683 0.751064 0.594275 0.081 Uiso 1 1 calc GR . . . .
C2 C 0.1497(7) 0.5524(2) 0.5979(5) 0.0526(17) Uani 1 1 d . . . . .
H2A H 0.056039 0.563377 0.571829 0.063 Uiso 1 1 calc R . . . .
C6 C 0.3248(7) 0.5015(2) 0.7143(6) 0.0555(18) Uani 1 1 d . . . . .
H6 H 0.348167 0.477876 0.767608 0.067 Uiso 1 1 calc R . . . .
C38 C 1.0432(6) 0.7322(2) 0.7862(5) 0.0535(18) Uani 1 1 d . . . . .
H38A H 0.982190 0.750086 0.815171 0.080 Uiso 1 1 calc GR . . . .
H38B H 1.104562 0.749146 0.754804 0.080 Uiso 1 1 calc GR . . . .
H38C H 1.102282 0.715195 0.857418 0.080 Uiso 1 1 calc GR . . . .
C39 C 1.0440(6) 0.6759(2) 0.6244(6) 0.0565(18) Uani 1 1 d . . . . .
H39A H 1.103777 0.657960 0.692773 0.085 Uiso 1 1 calc GR . . . .
H39B H 1.104663 0.693185 0.593343 0.085 Uiso 1 1 calc GR . . . .
H39C H 0.982274 0.658938 0.554340 0.085 Uiso 1 1 calc GR . . . .
C1 C 0.1870(7) 0.5168(2) 0.6749(6) 0.0604(19) Uani 1 1 d . . . . .
H1 H 0.117250 0.503198 0.699735 0.072 Uiso 1 1 calc R . . . .
C33 C 0.9550(7) 0.6178(2) 1.1060(6) 0.068(2) Uani 1 1 d . . . . .
H33A H 1.037717 0.630516 1.093877 0.102 Uiso 1 1 calc GR . . . .
H33B H 0.987280 0.598887 1.178751 0.102 Uiso 1 1 calc GR . . . .
H33C H 0.895157 0.639245 1.122489 0.102 Uiso 1 1 calc GR . . . .
C34 C 0.9603(7) 0.5591(2) 0.9556(6) 0.069(2) Uani 1 1 d . . . . .
H34A H 0.899405 0.540933 0.888726 0.104 Uiso 1 1 calc GR . . . .
H34B H 1.007107 0.543102 1.033194 0.104 Uiso 1 1 calc GR . . . .
H34C H 1.032449 0.571645 0.926924 0.104 Uiso 1 1 calc GR . . . .
C35 C 0.7450(7) 0.5719(3) 1.0121(6) 0.076(2) Uani 1 1 d . . . . .
H35A H 0.686632 0.592511 1.034458 0.114 Uiso 1 1 calc GR . . . .
H35B H 0.784666 0.552713 1.083413 0.114 Uiso 1 1 calc GR . . . .
H35C H 0.686093 0.556680 0.936405 0.114 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C14 O1 C13 114.7(4) . . ?
C30 O2 H2 109.5 . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 C20 117.4(5) . . ?
C20 C15 C16 120.2(4) . . ?
C28 C27 C16 122.0(5) . . ?
C00A C27 C28 117.8(5) . . ?
C00A C27 C16 120.1(5) . . ?
C10 C9 C8 126.1(5) . . ?
C10 C9 C4 126.3(5) . . ?
C4 C9 C8 107.5(4) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.1(5) . . ?
C29 C28 H28 118.5 . . ?
C27 C00A H00A 118.5 . . ?
C31 C00A C27 123.1(5) . . ?
C31 C00A H00A 118.5 . . ?
C28 C29 C30 116.0(5) . . ?
C28 C29 C36 121.4(5) . . ?
C30 C29 C36 122.6(5) . . ?
O1 C14 C15 121.8(5) . . ?
O1 C14 C17 116.8(5) . . ?
C15 C14 C17 121.4(5) . . ?
C15 C16 H16 105.9 . . ?
C15 C16 C8 109.6(4) . . ?
C27 C16 C15 113.5(4) . . ?
C27 C16 H16 105.9 . . ?
C27 C16 C8 115.4(4) . . ?
C8 C16 H16 105.9 . . ?
C9 C8 C16 107.0(4) . . ?
C9 C8 C13 119.4(4) . . ?
C9 C8 C7 103.0(4) . . ?
C13 C8 C16 107.3(4) . . ?
C13 C8 C7 112.0(4) . . ?
C7 C8 C16 107.6(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.7(5) . . ?
C19 C20 H20 119.2 . . ?
O1 C13 C8 107.1(4) . . ?
O1 C13 H13 108.5 . . ?
O1 C13 C21 104.9(4) . . ?
C8 C13 H13 108.5 . . ?
C21 C13 C8 118.8(5) . . ?
C21 C13 H13 108.5 . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C3 C7 C8 103.1(4) . . ?
C3 C7 H7A 111.2 . . ?
C3 C7 H7B 111.2 . . ?
C9 C10 C12 123.5(5) . . ?
C9 C10 C11 124.6(5) . . ?
C12 C10 C11 112.0(5) . . ?
C3 C4 C9 108.3(5) . . ?
C5 C4 C9 132.5(5) . . ?
C5 C4 C3 119.2(5) . . ?
C00A C31 C30 116.2(5) . . ?
C00A C31 C32 120.6(5) . . ?
C30 C31 C32 123.2(5) . . ?
C14 C17 H17 119.8 . . ?
C18 C17 C14 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
N1 C12 C10 176.9(7) . . ?
C4 C3 C7 111.5(5) . . ?
C2 C3 C7 127.6(5) . . ?
C2 C3 C4 120.9(6) . . ?
N2 C11 C10 174.8(7) . . ?
C26 C21 C13 114.5(6) . . ?
C22 C21 C13 126.7(5) . . ?
C22 C21 C26 118.8(5) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
O2 C30 C29 120.2(5) . . ?
O2 C30 C31 116.1(5) . . ?
C31 C30 C29 123.7(5) . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C29 C36 C39 109.6(5) . . ?
C37 C36 C29 111.8(4) . . ?
C37 C36 C38 107.0(5) . . ?
C37 C36 C39 105.6(5) . . ?
C38 C36 C29 111.6(4) . . ?
C38 C36 C39 111.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 Cl1 118.1(6) . . ?
C24 C25 Cl1 121.1(5) . . ?
C24 C25 C26 120.8(6) . . ?
C33 C32 C31 110.3(5) . . ?
C33 C32 C34 110.6(5) . . ?
C34 C32 C31 110.3(5) . . ?
C35 C32 C31 111.6(5) . . ?
C35 C32 C33 107.0(5) . . ?
C35 C32 C34 106.9(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C2 H2A 121.0 . . ?
C3 C2 C1 118.1(6) . . ?
C1 C2 H2A 121.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C1 121.8(6) . . ?
C1 C6 H6 119.1 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 C1 H1 119.8 . . ?
C6 C1 C2 120.5(6) . . ?
C6 C1 H1 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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
Cl1 C25 1.718(6) . ?
O1 C14 1.378(6) . ?
O1 C13 1.448(6) . ?
O2 H2 0.8300 . ?
O2 C30 1.398(6) . ?
N2 C11 1.151(7) . ?
N1 C12 1.145(7) . ?
C15 C14 1.379(7) . ?
C15 C16 1.525(8) . ?
C15 C20 1.392(7) . ?
C27 C28 1.388(7) . ?
C27 C00A 1.387(7) . ?
C27 C16 1.509(7) . ?
C9 C8 1.530(7) . ?
C9 C10 1.360(7) . ?
C9 C4 1.457(7) . ?
C28 H28 0.9400 . ?
C28 C29 1.382(7) . ?
C00A H00A 0.9400 . ?
C00A C31 1.379(7) . ?
C29 C30 1.405(8) . ?
C29 C36 1.543(8) . ?
C14 C17 1.381(8) . ?
C16 H16 0.9900 . ?
C16 C8 1.565(7) . ?
C8 C13 1.541(7) . ?
C8 C7 1.563(7) . ?
C20 H20 0.9400 . ?
C20 C19 1.377(8) . ?
C13 H13 0.9900 . ?
C13 C21 1.508(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C3 1.499(8) . ?
C10 C12 1.440(8) . ?
C10 C11 1.446(9) . ?
C4 C3 1.414(7) . ?
C4 C5 1.385(8) . ?
C31 C30 1.401(8) . ?
C31 C32 1.550(8) . ?
C17 H17 0.9400 . ?
C17 C18 1.372(8) . ?
C3 C2 1.396(8) . ?
C21 C26 1.387(8) . ?
C21 C22 1.384(8) . ?
C18 H18 0.9400 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9400 . ?
C26 H26 0.9400 . ?
C26 C25 1.398(7) . ?
C36 C37 1.517(8) . ?
C36 C38 1.532(8) . ?
C36 C39 1.564(8) . ?
C23 H23 0.9400 . ?
C23 C22 1.397(8) . ?
C23 C24 1.356(9) . ?
C22 H22 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.373(8) . ?
C24 H24 0.9400 . ?
C24 C25 1.365(9) . ?
C32 C33 1.538(8) . ?
C32 C34 1.543(9) . ?
C32 C35 1.530(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C2 H2A 0.9400 . ?
C2 C1 1.399(9) . ?
C6 H6 0.9400 . ?
C6 C1 1.374(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C1 H1 0.9400 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
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 C14 C17 C18 -178.7(5) . . . . ?
O1 C13 C21 C26 60.9(6) . . . . ?
O1 C13 C21 C22 -118.5(6) . . . . ?
C15 C14 C17 C18 3.4(8) . . . . ?
C15 C16 C8 C9 172.7(4) . . . . ?
C15 C16 C8 C13 43.4(5) . . . . ?
C15 C16 C8 C7 -77.2(5) . . . . ?
C15 C20 C19 C18 2.0(8) . . . . ?
C27 C28 C29 C30 -1.3(8) . . . . ?
C27 C28 C29 C36 177.1(5) . . . . ?
C27 C00A C31 C30 -2.5(8) . . . . ?
C27 C00A C31 C32 179.5(5) . . . . ?
C27 C16 C8 C9 43.1(6) . . . . ?
C27 C16 C8 C13 -86.2(5) . . . . ?
C27 C16 C8 C7 153.2(4) . . . . ?
C9 C8 C13 O1 169.6(4) . . . . ?
C9 C8 C13 C21 51.1(6) . . . . ?
C9 C8 C7 C3 23.9(5) . . . . ?
C9 C4 C3 C7 -0.2(6) . . . . ?
C9 C4 C3 C2 178.7(5) . . . . ?
C9 C4 C5 C6 -178.5(6) . . . . ?
C28 C27 C00A C31 -1.0(8) . . . . ?
C28 C27 C16 C15 -40.5(7) . . . . ?
C28 C27 C16 C8 87.1(6) . . . . ?
C28 C29 C30 O2 178.6(5) . . . . ?
C28 C29 C30 C31 -2.5(8) . . . . ?
C28 C29 C36 C37 2.6(8) . . . . ?
C28 C29 C36 C38 122.4(6) . . . . ?
C28 C29 C36 C39 -114.1(6) . . . . ?
C00A C27 C28 C29 3.0(8) . . . . ?
C00A C27 C16 C15 141.8(5) . . . . ?
C00A C27 C16 C8 -90.5(6) . . . . ?
C00A C31 C30 O2 -176.8(5) . . . . ?
C00A C31 C30 C29 4.3(8) . . . . ?
C00A C31 C32 C33 -123.2(6) . . . . ?
C00A C31 C32 C34 114.3(6) . . . . ?
C00A C31 C32 C35 -4.4(8) . . . . ?
C14 O1 C13 C8 57.9(6) . . . . ?
C14 O1 C13 C21 -175.0(4) . . . . ?
C14 C15 C16 C27 121.5(5) . . . . ?
C14 C15 C16 C8 -9.1(7) . . . . ?
C14 C15 C20 C19 0.8(7) . . . . ?
C14 C17 C18 C19 -0.4(8) . . . . ?
C16 C15 C14 O1 -3.8(7) . . . . ?
C16 C15 C14 C17 174.0(5) . . . . ?
C16 C15 C20 C19 -176.7(5) . . . . ?
C16 C27 C28 C29 -174.7(5) . . . . ?
C16 C27 C00A C31 176.8(5) . . . . ?
C16 C8 C13 O1 -68.5(5) . . . . ?
C16 C8 C13 C21 173.0(4) . . . . ?
C16 C8 C7 C3 -89.0(5) . . . . ?
C8 C9 C10 C12 171.2(5) . . . . ?
C8 C9 C10 C11 -7.7(8) . . . . ?
C8 C9 C4 C3 16.4(6) . . . . ?
C8 C9 C4 C5 -165.6(6) . . . . ?
C8 C13 C21 C26 -179.5(4) . . . . ?
C8 C13 C21 C22 1.1(8) . . . . ?
C8 C7 C3 C4 -15.5(6) . . . . ?
C8 C7 C3 C2 165.7(5) . . . . ?
C20 C15 C14 O1 178.6(4) . . . . ?
C20 C15 C14 C17 -3.5(8) . . . . ?
C20 C15 C16 C27 -61.1(6) . . . . ?
C20 C15 C16 C8 168.4(4) . . . . ?
C13 O1 C14 C15 -21.7(7) . . . . ?
C13 O1 C14 C17 160.4(5) . . . . ?
C13 C8 C7 C3 153.4(4) . . . . ?
C13 C21 C26 C25 -178.9(5) . . . . ?
C13 C21 C22 C23 180.0(5) . . . . ?
C7 C8 C13 O1 49.2(6) . . . . ?
C7 C8 C13 C21 -69.3(6) . . . . ?
C7 C3 C2 C1 178.1(6) . . . . ?
C10 C9 C8 C16 -89.6(6) . . . . ?
C10 C9 C8 C13 32.3(7) . . . . ?
C10 C9 C8 C7 157.2(5) . . . . ?
C10 C9 C4 C3 -165.9(5) . . . . ?
C10 C9 C4 C5 12.1(9) . . . . ?
C4 C9 C8 C16 88.1(5) . . . . ?
C4 C9 C8 C13 -150.0(4) . . . . ?
C4 C9 C8 C7 -25.1(5) . . . . ?
C4 C9 C10 C12 -6.1(8) . . . . ?
C4 C9 C10 C11 175.0(5) . . . . ?
C4 C3 C2 C1 -0.6(9) . . . . ?
C4 C5 C6 C1 1.3(9) . . . . ?
C17 C18 C19 C20 -2.2(8) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C3 C2 C1 C6 1.1(10) . . . . ?
C21 C26 C25 Cl1 176.7(4) . . . . ?
C21 C26 C25 C24 -1.2(8) . . . . ?
C30 C29 C36 C37 -179.2(5) . . . . ?
C30 C29 C36 C38 -59.3(7) . . . . ?
C30 C29 C36 C39 64.2(7) . . . . ?
C30 C31 C32 C33 58.9(7) . . . . ?
C30 C31 C32 C34 -63.6(8) . . . . ?
C30 C31 C32 C35 177.7(6) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
C36 C29 C30 O2 0.3(8) . . . . ?
C36 C29 C30 C31 179.1(5) . . . . ?
C23 C24 C25 Cl1 -177.1(4) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C5 C4 C3 C7 -178.5(5) . . . . ?
C5 C4 C3 C2 0.4(8) . . . . ?
C5 C6 C1 C2 -1.5(10) . . . . ?
C24 C23 C22 C21 -1.1(8) . . . . ?
C32 C31 C30 O2 1.2(8) . . . . ?
C32 C31 C30 C29 -177.7(5) . . . . ?
