#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:20:41 +0300 (Thu, 05 May 2022) $
#$Revision: 274950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/98/7129836.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_7129836
loop_
_publ_author_name
'Yao, Tuanli'
'Zhao, Shuaijing'
'Liu, Tao'
'Wu, Yuting'
'Ma, Yanhui'
'Li, Tao'
'Qin, Xiangyang'
_publ_section_title
;
 Transition-metal-free approaches to 2,3-diarylated indenones from
 2-alkynylbenzaldehydes and phenols with tunable selectivity.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4592
_journal_page_last               4595
_journal_paper_doi               10.1039/d2cc01324j
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C30 H31 N O4'
_chemical_formula_sum            'C30 H31 N O4'
_chemical_formula_weight         469.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-22 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.223(2)
_cell_angle_beta                 92.734(2)
_cell_angle_gamma                119.2730(10)
_cell_formula_units_Z            4
_cell_length_a                   11.4176(5)
_cell_length_b                   11.6040(5)
_cell_length_c                   22.5633(10)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.40
_cell_volume                     2556.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79310
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.9249.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                5475
_reflns_number_total             9018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc01324j2.cif
_cod_data_source_block           sust_3232_0m_a
_cod_depositor_comments
'Adding full bibliography for 7129831--7129837.cif.'
_cod_original_cell_volume        2556.78(19)
_cod_database_code               7129836
_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
 H5-H59c
 2.45 with sigma of 0.02
 H1-H37a
 2.45 with sigma of 0.02
 H1-H40c
 2.2 with sigma of 0.02
 H5-H58a
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C20(H20), C23(H23), C26(H26), C30(H30), C34(H34),
 C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C50(H50), C51(H51)
4.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C40(H40a,H40b,H40c), C43(H43a,H43b,
 H43c), C48(H48a,H48b,H48c), C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C54(H54a,
 H54b,H54c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c),
 C58(H58a,H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5)
;
_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, -y, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O -0.01209(17) 0.23481(18) -0.03615(6) 0.0560(5) Uani 1 d . . . .
H1 H -0.0824 0.1621 -0.0459 0.084 Uiso 1 calc . . DGR .
C1 C -0.0652(2) 0.2820(2) 0.06336(9) 0.0340(5) Uani 1 d . . . .
N1 N 0.3238(2) 0.3617(2) 0.75627(13) 0.0656(7) Uani 1 d . . . .
O2 O 0.2961(2) 0.3274(2) 0.80480(11) 0.0958(8) Uani 1 d . . . .
O3 O 0.30536(18) 0.54498(18) 0.35927(7) 0.0616(5) Uani 1 d . . . .
O4 O 0.6484(2) 1.0752(2) 0.21648(10) 0.0852(7) Uani 1 d . . . .
N2 N 0.5538(3) 0.9851(2) 0.18126(12) 0.0711(7) Uani 1 d . . . .
O5 O 0.35024(17) 0.6695(2) 0.48747(7) 0.0701(6) Uani 1 d . . . .
H5 H 0.3651 0.7107 0.4595 0.105 Uiso 1 calc . . DGR .
O6 O 0.79603(19) 0.9957(2) 0.85444(8) 0.0767(6) Uani 1 d . . . .
O7 O 0.2779(2) 0.2828(2) 0.70783(11) 0.0887(7) Uani 1 d . . . .
C2 C 0.1470(2) 0.2812(2) 0.04823(9) 0.0351(5) Uani 1 d . . . .
C3 C 0.0215(2) 0.2647(2) 0.02588(9) 0.0361(5) Uani 1 d . . . .
C4 C 0.4656(2) 0.8417(2) 0.64266(10) 0.0389(6) Uani 1 d . . . .
H4 H 0.4283 0.8508 0.6776 0.047 Uiso 1 calc . . R .
C5 C 0.0968(2) 0.3266(2) 0.14937(9) 0.0362(5) Uani 1 d . . . .
C6 C -0.0246(2) 0.3114(2) 0.12508(9) 0.0370(6) Uani 1 d . . . .
H6 H -0.0811 0.3214 0.1512 0.044 Uiso 1 calc . . R .
C7 C 0.1817(2) 0.3129(2) 0.11056(9) 0.0378(6) Uani 1 d . . . .
H7 H 0.2643 0.3253 0.1268 0.045 Uiso 1 calc . . R .
C8 C 0.6052(2) 0.9105(2) 0.64494(9) 0.0371(6) Uani 1 d . . . .
C9 C 0.3793(2) 0.7599(2) 0.59027(10) 0.0398(6) Uani 1 d . . . .
C10 C 0.1374(2) 0.3581(2) 0.21592(9) 0.0371(6) Uani 1 d . . . .
C11 C -0.2001(2) 0.2686(2) 0.03757(10) 0.0402(6) Uani 1 d . . . .
C12 C 0.6919(2) 0.9773(2) 0.70382(10) 0.0382(6) Uani 1 d . . . .
C13 C 0.1420(2) 0.3170(3) 0.31417(10) 0.0437(6) Uani 1 d . . . .
C14 C 0.5865(2) 0.7723(2) 0.75362(10) 0.0405(6) Uani 1 d . . . .
C15 C 0.6781(2) 0.9151(2) 0.75162(9) 0.0398(6) Uani 1 d . . . .
C16 C 0.2297(2) 0.4792(2) 0.25014(9) 0.0387(6) Uani 1 d . . . .
C17 C 0.8077(2) 1.1193(2) 0.72016(10) 0.0401(6) Uani 1 d . . . .
C18 C 0.0808(2) 0.2529(2) 0.25462(10) 0.0403(6) Uani 1 d . . . .
C19 C 0.3116(2) 0.6093(2) 0.23181(10) 0.0417(6) Uani 1 d . . . .
C20 C 0.6598(2) 0.9009(2) 0.59222(9) 0.0401(6) Uani 1 d . . . .
H20 H 0.7535 0.9482 0.5934 0.048 Uiso 1 calc . . R .
C21 C 0.2406(2) 0.2621(3) 0.00600(10) 0.0449(6) Uani 1 d . . . .
C22 C 0.2365(2) 0.4602(3) 0.31432(10) 0.0428(6) Uani 1 d . . . .
C23 C 0.5263(2) 0.7329(3) 0.80475(10) 0.0480(6) Uani 1 d . . . .
H23 H 0.5434 0.7980 0.8385 0.058 Uiso 1 calc . . R .
C24 C 0.5800(2) 0.8235(2) 0.53761(9) 0.0419(6) Uani 1 d . . . .
C25 C 0.4393(2) 0.7526(2) 0.53816(10) 0.0459(6) Uani 1 d . . . .
C26 C 0.5586(2) 0.6719(2) 0.70372(10) 0.0455(6) Uani 1 d . . . .
H26 H 0.5997 0.6959 0.6694 0.055 Uiso 1 calc . . R .
C27 C 0.4142(2) 0.5039(2) 0.75545(11) 0.0461(6) Uani 1 d . . . .
C28 C 0.4710(3) 0.8558(2) 0.19937(11) 0.0507(7) Uani 1 d . . . .
C29 C 0.2246(2) 0.6759(3) 0.59118(11) 0.0504(7) Uani 1 d . . . .
C30 C 0.4721(2) 0.5392(3) 0.70436(11) 0.0496(7) Uani 1 d . . . .
H30 H 0.4528 0.4737 0.6705 0.060 Uiso 1 calc . . R .
C31 C 0.8639(2) 1.1388(2) 0.77976(10) 0.0466(6) Uani 1 d . . . .
C32 C 0.8595(2) 1.2254(2) 0.68911(11) 0.0467(6) Uani 1 d . . . .
C33 C -0.0095(2) 0.1158(3) 0.24090(11) 0.0487(6) Uani 1 d . . . .
C34 C 0.4415(3) 0.5991(3) 0.80628(11) 0.0525(7) Uani 1 d . . . .
H34 H 0.4033 0.5734 0.8410 0.063 Uiso 1 calc . . R .
C35 C 0.7822(2) 1.0133(3) 0.80334(11) 0.0500(7) Uani 1 d . . . .
C36 C -0.2692(2) 0.3037(3) 0.08806(11) 0.0579(7) Uani 1 d . . . .
H36A H -0.2898 0.2425 0.1155 0.087 Uiso 1 calc . . GR .
H36B H -0.3514 0.2967 0.0708 0.087 Uiso 1 calc . . GR .
H36C H -0.2095 0.3941 0.1095 0.087 Uiso 1 calc . . GR .
C37 C -0.3009(2) 0.1238(3) 0.00527(12) 0.0583(7) Uani 1 d . . . .
H37A H -0.2707 0.1043 -0.0319 0.087 Uiso 1 calc . . DGR .
H37B H -0.3887 0.1143 -0.0033 0.087 Uiso 1 calc . . GR .
H37C H -0.3063 0.0624 0.0308 0.087 Uiso 1 calc . . GR .
C38 C 0.6457(3) 0.8154(3) 0.48037(10) 0.0553(7) Uani 1 d . . . .
C39 C 0.1154(3) 0.2489(3) 0.36114(12) 0.0575(7) Uani 1 d . . . .
H39 H 0.1568 0.2931 0.4004 0.069 Uiso 1 calc . . R .
C40 C -0.1767(3) 0.3664(3) -0.00530(12) 0.0574(7) Uani 1 d . . . .
H40A H -0.1155 0.4568 0.0157 0.086 Uiso 1 calc . . GR .
H40B H -0.2615 0.3586 -0.0193 0.086 Uiso 1 calc . . GR .
H40C H -0.1382 0.3454 -0.0392 0.086 Uiso 1 calc . . DGR .
O8 O 0.5224(3) 0.9990(2) 0.13192(12) 0.1393(13) Uani 1 d . . . U
C41 C 0.4300(3) 0.7101(3) 0.26805(11) 0.0562(7) Uani 1 d . . . .
H41 H 0.4560 0.6940 0.3042 0.067 Uiso 1 calc . . R .
C42 C 0.5096(3) 0.8325(3) 0.25222(11) 0.0575(7) Uani 1 d . . . .
H42 H 0.5884 0.8982 0.2771 0.069 Uiso 1 calc . . R .
C43 C 0.1870(3) 0.6992(3) 0.65377(12) 0.0666(8) Uani 1 d . . . .
H43A H 0.2337 0.6764 0.6823 0.100 Uiso 1 calc . . GR .
H43B H 0.0909 0.6438 0.6530 0.100 Uiso 1 calc . . GR .
H43C H 0.2125 0.7922 0.6655 0.100 Uiso 1 calc . . GR .
C44 C 0.2751(3) 0.6392(3) 0.17888(11) 0.0586(7) Uani 1 d . . . .
H44 H 0.1957 0.5751 0.1539 0.070 Uiso 1 calc . . R .
C45 C 0.9719(3) 1.3462(3) 0.71976(13) 0.0614(8) Uani 1 d . . . .
H45 H 1.0101 1.4187 0.6999 0.074 Uiso 1 calc . . R .
C46 C -0.0360(3) 0.0480(3) 0.28970(13) 0.0632(8) Uani 1 d . . . .
H46 H -0.0970 -0.0441 0.2822 0.076 Uiso 1 calc . . R .
C47 C 0.9728(3) 1.2577(3) 0.80906(12) 0.0644(8) Uani 1 d . . . .
H47 H 1.0086 1.2679 0.8486 0.077 Uiso 1 calc . . R .
C48 C -0.0784(3) 0.0365(3) 0.17877(12) 0.0645(8) Uani 1 d . . . .
H48A H -0.1403 0.0633 0.1646 0.097 Uiso 1 calc . . GR .
H48B H -0.1272 -0.0577 0.1801 0.097 Uiso 1 calc . . GR .
H48C H -0.0116 0.0531 0.1518 0.097 Uiso 1 calc . . GR .
C49 C 0.0240(3) 0.1114(3) 0.34786(13) 0.0672(8) Uani 1 d . . . .
H49 H 0.0034 0.0621 0.3787 0.081 Uiso 1 calc . . R .
C50 C 0.3537(3) 0.7609(3) 0.16270(12) 0.0660(8) Uani 1 d . . . .
H50 H 0.3278 0.7791 0.1271 0.079 Uiso 1 calc . . R .
C51 C 1.0278(3) 1.3623(3) 0.77740(13) 0.0694(9) Uani 1 d . . . .
H51 H 1.1033 1.4440 0.7955 0.083 Uiso 1 calc . . R .
C52 C 0.2830(3) 0.3614(3) -0.03735(13) 0.0754(9) Uani 1 d . . . .
H52A H 0.2040 0.3463 -0.0619 0.113 Uiso 1 calc . . GR .
H52B H 0.3423 0.3485 -0.0628 0.113 Uiso 1 calc . . GR .
H52C H 0.3295 0.4518 -0.0145 0.113 Uiso 1 calc . . GR .
C53 C 0.8025(3) 1.2218(3) 0.62676(12) 0.0676(8) Uani 1 d . . . .
H53A H 0.8410 1.1877 0.5970 0.101 Uiso 1 calc . . GR .
H53B H 0.8246 1.3112 0.6226 0.101 Uiso 1 calc . . GR .
H53C H 0.7059 1.1644 0.6209 0.101 Uiso 1 calc . . GR .
C54 C 0.3709(3) 0.2871(3) 0.04156(12) 0.0719(9) Uani 1 d . . . .
H54A H 0.4179 0.3770 0.0649 0.108 Uiso 1 calc . . GR .
H54B H 0.4278 0.2762 0.0140 0.108 Uiso 1 calc . . GR .
H54C H 0.3488 0.2238 0.0681 0.108 Uiso 1 calc . . GR .
C55 C 0.1477(3) 0.7140(3) 0.54732(13) 0.0784(10) Uani 1 d . . . .
H55A H 0.1752 0.8073 0.5594 0.118 Uiso 1 calc . . GR .
H55B H 0.0520 0.6599 0.5480 0.118 Uiso 1 calc . . GR .
H55C H 0.1679 0.6984 0.5071 0.118 Uiso 1 calc . . GR .
C56 C 0.8007(3) 0.9055(3) 0.49234(12) 0.0798(10) Uani 1 d . . . .
H56A H 0.8240 0.9967 0.5074 0.120 Uiso 1 calc . . GR .
H56B H 0.8379 0.9009 0.4554 0.120 Uiso 1 calc . . GR .
H56C H 0.8371 0.8749 0.5217 0.120 Uiso 1 calc . . GR .
C57 C 0.1787(3) 0.5251(3) 0.57457(14) 0.0776(9) Uani 1 d . . . .
H57A H 0.1940 0.5047 0.5339 0.116 Uiso 1 calc . . GR .
H57B H 0.0840 0.4725 0.5777 0.116 Uiso 1 calc . . GR .
H57C H 0.2297 0.5041 0.6018 0.116 Uiso 1 calc . . GR .
C58 C 0.5978(3) 0.8671(3) 0.43070(12) 0.0803(10) Uani 1 d . . . .
H58A H 0.5089 0.7986 0.4115 0.120 Uiso 1 calc . . DGR .
H58B H 0.6595 0.8890 0.4012 0.120 Uiso 1 calc . . GR .
H58C H 0.5953 0.9461 0.4484 0.120 Uiso 1 calc . . GR .
C59 C 0.6151(3) 0.6709(3) 0.45778(13) 0.0822(10) Uani 1 d . . . .
H59A H 0.6462 0.6411 0.4894 0.123 Uiso 1 calc . . GR .
H59B H 0.6609 0.6687 0.4234 0.123 Uiso 1 calc . . GR .
H59C H 0.5192 0.6127 0.4464 0.123 Uiso 1 calc . . DGR .
C60 C 0.1698(3) 0.1170(3) -0.02896(14) 0.0816(10) Uani 1 d . . . .
H60A H 0.1449 0.0565 -0.0010 0.122 Uiso 1 calc . . GR .
H60B H 0.2301 0.1048 -0.0539 0.122 Uiso 1 calc . . GR .
H60C H 0.0899 0.0986 -0.0539 0.122 Uiso 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'
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
C3 C1 C11 122.02(19) . . ?
C6 C1 C3 116.71(19) . . ?
C6 C1 C11 121.26(19) . . ?
O2 N1 O7 123.2(3) . . ?
O2 N1 C27 118.8(3) . . ?
O7 N1 C27 117.9(2) . . ?
O4 N2 C28 119.2(2) . . ?
O8 N2 O4 122.5(3) . . ?
O8 N2 C28 118.3(2) . . ?
C3 C2 C21 121.93(19) . . ?
C7 C2 C3 116.8(2) . . ?
C7 C2 C21 121.2(2) . . ?
O1 C3 C1 120.17(19) . . ?
O1 C3 C2 116.77(19) . . ?
C1 C3 C2 123.03(19) . . ?
C8 C4 C9 122.5(2) . . ?
C6 C5 C7 118.9(2) . . ?
C6 C5 C10 121.1(2) . . ?
C7 C5 C10 120.01(19) . . ?
C5 C6 C1 122.5(2) . . ?
C5 C7 C2 122.0(2) . . ?
C4 C8 C12 119.8(2) . . ?
C4 C8 C20 118.5(2) . . ?
C20 C8 C12 121.3(2) . . ?
C4 C9 C25 117.0(2) . . ?
C4 C9 C29 120.6(2) . . ?
C25 C9 C29 122.4(2) . . ?
C5 C10 C18 122.51(19) . . ?
C16 C10 C5 127.1(2) . . ?
C16 C10 C18 110.35(18) . . ?
C36 C11 C1 111.17(18) . . ?
C36 C11 C37 106.6(2) . . ?
C37 C11 C1 111.34(19) . . ?
C40 C11 C1 111.32(19) . . ?
C40 C11 C36 106.0(2) . . ?
C40 C11 C37 110.2(2) . . ?
C8 C12 C17 126.7(2) . . ?
C15 C12 C8 123.5(2) . . ?
C15 C12 C17 109.80(19) . . ?
C18 C13 C22 108.2(2) . . ?
C39 C13 C18 122.4(2) . . ?
C39 C13 C22 129.4(2) . . ?
C23 C14 C15 121.6(2) . . ?
C23 C14 C26 118.0(2) . . ?
C26 C14 C15 120.4(2) . . ?
C12 C15 C14 127.9(2) . . ?
C12 C15 C35 108.6(2) . . ?
C14 C15 C35 123.3(2) . . ?
C10 C16 C19 129.5(2) . . ?
C10 C16 C22 107.4(2) . . ?
C19 C16 C22 123.1(2) . . ?
C31 C17 C12 107.4(2) . . ?
C32 C17 C12 132.8(2) . . ?
C32 C17 C31 119.8(2) . . ?
C13 C18 C10 107.1(2) . . ?
C33 C18 C10 132.3(2) . . ?
C33 C18 C13 120.6(2) . . ?
C41 C19 C16 120.6(2) . . ?
C44 C19 C16 122.6(2) . . ?
C44 C19 C41 116.8(2) . . ?
C8 C20 C24 122.5(2) . . ?
C52 C21 C2 111.0(2) . . ?
C54 C21 C2 111.50(19) . . ?
C54 C21 C52 106.8(2) . . ?
C60 C21 C2 109.9(2) . . ?
C60 C21 C52 110.8(2) . . ?
C60 C21 C54 106.7(2) . . ?
O3 C22 C13 125.1(2) . . ?
O3 C22 C16 128.0(2) . . ?
C13 C22 C16 106.92(19) . . ?
C34 C23 C14 121.1(2) . . ?
C20 C24 C25 116.7(2) . . ?
C20 C24 C38 120.5(2) . . ?
C25 C24 C38 122.7(2) . . ?
O5 C25 C9 115.1(2) . . ?
O5 C25 C24 122.1(2) . . ?
C9 C25 C24 122.8(2) . . ?
C30 C26 C14 121.3(2) . . ?
C30 C27 N1 119.0(2) . . ?
C30 C27 C34 121.5(2) . . ?
C34 C27 N1 119.5(2) . . ?
C42 C28 N2 119.9(2) . . ?
C42 C28 C50 121.3(2) . . ?
C50 C28 N2 118.8(2) . . ?
C43 C29 C9 111.64(19) . . ?
C43 C29 C55 107.5(2) . . ?
C43 C29 C57 106.9(2) . . ?
C55 C29 C9 110.7(2) . . ?
C55 C29 C57 110.9(2) . . ?
C57 C29 C9 109.2(2) . . ?
C26 C30 C27 119.3(2) . . ?
C17 C31 C35 108.3(2) . . ?
C47 C31 C17 123.0(2) . . ?
C47 C31 C35 128.7(2) . . ?
C17 C32 C45 116.4(2) . . ?
C17 C32 C53 125.5(2) . . ?
C45 C32 C53 118.2(2) . . ?
C18 C33 C46 116.2(2) . . ?
C18 C33 C48 125.1(2) . . ?
C46 C33 C48 118.7(2) . . ?
C23 C34 C27 118.8(2) . . ?
O6 C35 C15 127.3(2) . . ?
O6 C35 C31 126.9(2) . . ?
C31 C35 C15 105.7(2) . . ?
C24 C38 C56 111.7(2) . . ?
C24 C38 C58 110.8(2) . . ?
C56 C38 C58 105.6(2) . . ?
C59 C38 C24 110.6(2) . . ?
C59 C38 C56 106.9(2) . . ?
C59 C38 C58 111.0(2) . . ?
C13 C39 C49 117.4(2) . . ?
C42 C41 C19 122.3(2) . . ?
C28 C42 C41 118.7(2) . . ?
C50 C44 C19 121.4(2) . . ?
C51 C45 C32 123.0(3) . . ?
C49 C46 C33 122.9(3) . . ?
C31 C47 C51 117.3(3) . . ?
C46 C49 C39 120.5(3) . . ?
C44 C50 C28 119.5(2) . . ?
C45 C51 C47 120.5(3) . . ?
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 C3 1.381(2) . ?
C1 C3 1.401(3) . ?
C1 C6 1.385(3) . ?
C1 C11 1.545(3) . ?
N1 O2 1.221(3) . ?
N1 O7 1.223(3) . ?
N1 C27 1.461(3) . ?
O3 C22 1.223(3) . ?
O4 N2 1.211(3) . ?
N2 C28 1.462(3) . ?
N2 O8 1.210(3) . ?
O5 C25 1.374(3) . ?
O6 C35 1.216(3) . ?
C2 C3 1.407(3) . ?
C2 C7 1.388(3) . ?
C2 C21 1.538(3) . ?
C4 C8 1.384(3) . ?
C4 C9 1.387(3) . ?
C5 C6 1.384(3) . ?
C5 C7 1.386(3) . ?
C5 C10 1.488(3) . ?
C8 C12 1.475(3) . ?
C8 C20 1.385(3) . ?
C9 C25 1.401(3) . ?
C9 C29 1.548(3) . ?
C10 C16 1.358(3) . ?
C10 C18 1.503(3) . ?
C11 C36 1.534(3) . ?
C11 C37 1.535(3) . ?
C11 C40 1.529(3) . ?
C12 C15 1.355(3) . ?
C12 C17 1.499(3) . ?
C13 C18 1.401(3) . ?
C13 C22 1.473(3) . ?
C13 C39 1.369(3) . ?
C14 C15 1.474(3) . ?
C14 C23 1.390(3) . ?
C14 C26 1.397(3) . ?
C15 C35 1.496(3) . ?
C16 C19 1.470(3) . ?
C16 C22 1.500(3) . ?
C17 C31 1.400(3) . ?
C17 C32 1.389(3) . ?
C18 C33 1.383(3) . ?
C19 C41 1.392(3) . ?
C19 C44 1.390(3) . ?
C20 C24 1.390(3) . ?
C21 C52 1.530(4) . ?
C21 C54 1.530(3) . ?
C21 C60 1.529(4) . ?
C23 C34 1.378(3) . ?
C24 C25 1.404(3) . ?
C24 C38 1.538(3) . ?
C26 C30 1.366(3) . ?
C27 C30 1.370(3) . ?
C27 C34 1.378(3) . ?
C28 C42 1.359(3) . ?
C28 C50 1.371(3) . ?
C29 C43 1.521(3) . ?
C29 C55 1.538(4) . ?
C29 C57 1.541(4) . ?
C31 C35 1.488(4) . ?
C31 C47 1.367(3) . ?
C32 C45 1.403(3) . ?
C32 C53 1.508(3) . ?
C33 C46 1.404(3) . ?
C33 C48 1.499(3) . ?
C38 C56 1.538(4) . ?
C38 C58 1.539(4) . ?
C38 C59 1.536(4) . ?
C39 C49 1.389(4) . ?
C41 C42 1.373(4) . ?
C44 C50 1.368(4) . ?
C45 C51 1.367(4) . ?
C46 C49 1.370(4) . ?
C47 C51 1.387(4) . ?
