#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:08:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/13/7121359.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_7121359
loop_
_publ_author_name
'Jiménez, Vicente G'
'Tapia, Rubén'
'Medel, Miguel A.'
'Mariz, Inês F A'
'Ribeiro, Tânia'
'Blanco, Victor'
'Cuerva, Juan M.'
'Maçôas, Ermelinda'
'Campaña, Araceli G'
_publ_section_title
;
 Aggregation-induced emission of [3]cumulenes functionalized with
 heptagon-containing polyphenylenes.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3359
_journal_page_last               3362
_journal_paper_doi               10.1039/c8cc00386f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C105 H92 O2'
_chemical_formula_weight         1385.78
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-01-16 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.564(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1208(5)
_cell_length_b                   22.2219(11)
_cell_length_c                   16.4054(9)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.5455
_cell_measurement_theta_min      2.8415
_cell_volume                     3843.2(3)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'USCF Chimera 1.10.1 and Ortep3'
_computing_publication_material  'WinGX CIF Routines'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20635
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        44.573
_diffrn_reflns_theta_max         44.573
_diffrn_reflns_theta_min         3.469
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0503 after correction.
The ratio of minimum to maximum apparent transmission was 0.884.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         3017
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0806
_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)+(0.0591P)²+13.6929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2634
_reflns_number_total             3017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc00386f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121357--7121360.cif.
;
_cod_database_code               7121359
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.944
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
C1 C 0.5943(9) 0.5326(3) 0.4177(6) 0.082(3) Uani 1 1 d . . . . .
C2 C 0.5133(6) 0.5444(3) 0.3238(5) 0.072(2) Uani 1 1 d . . . . .
C3 C 0.4498(6) 0.4963(3) 0.2736(5) 0.0464(18) Uani 1 1 d . . . . .
C4 C 0.4414(6) 0.4354(3) 0.3099(4) 0.0329(16) Uani 1 1 d . . . . .
C5 C 0.5512(5) 0.4050(3) 0.3571(4) 0.0308(15) Uani 1 1 d . . . . .
C6 C 0.6771(6) 0.4346(3) 0.3746(4) 0.0413(17) Uani 1 1 d . . . . .
C7 C 0.7015(7) 0.4930(3) 0.4096(4) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.9120(9) 0.4882(6) 0.4042(7) 0.105(4) Uani 1 1 d . . . . .
H8 H 0.993752 0.505815 0.416468 0.127 Uiso 1 1 calc R U . . .
C9 C 0.8198(10) 0.5185(4) 0.4243(6) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.836493 0.557623 0.448623 0.106 Uiso 1 1 calc R U . . .
C10 C 0.8891(8) 0.4319(5) 0.3661(6) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.952918 0.411691 0.349495 0.094 Uiso 1 1 calc R U . . .
C11 C 0.7721(7) 0.4058(3) 0.3528(4) 0.0519(18) Uani 1 1 d . . . . .
H11 H 0.756522 0.366821 0.327897 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3980(6) 0.5049(3) 0.1849(5) 0.0498(18) Uani 1 1 d . . . . .
H12 H 0.355324 0.472277 0.150175 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4066(7) 0.5593(4) 0.1456(6) 0.077(3) Uani 1 1 d . . . . .
H13 H 0.372533 0.563750 0.084969 0.092 Uiso 1 1 calc R U . . .
C14 C 0.4649(8) 0.6060(4) 0.1961(8) 0.112(4) Uani 1 1 d . . . . .
H14 H 0.468619 0.644125 0.170748 0.135 Uiso 1 1 calc R U . . .
C15 C 0.5194(8) 0.5989(4) 0.2844(8) 0.124(4) Uani 1 1 d . . . . .
H15 H 0.561400 0.632009 0.318249 0.149 Uiso 1 1 calc R U . . .
C16 C 0.3212(6) 0.4079(3) 0.2910(3) 0.0327(16) Uani 1 1 d . . . . .
C17 C 0.3142(6) 0.3481(3) 0.3153(4) 0.0373(16) Uani 1 1 d . . . . .
C18 C 0.4256(6) 0.3165(3) 0.3601(4) 0.0387(16) Uani 1 1 d . . . . .
C19 C 0.5436(6) 0.3451(3) 0.3836(3) 0.0324(16) Uani 1 1 d . . . . .
C20 C 0.6593(5) 0.3128(3) 0.4371(4) 0.0315(15) Uani 1 1 d . . . . .
C21 C 0.6977(6) 0.2594(3) 0.4107(4) 0.0419(17) Uani 1 1 d . . . . .
H21 H 0.647149 0.242241 0.357918 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8072(6) 0.2298(3) 0.4581(4) 0.0458(17) Uani 1 1 d . . . . .
H22 H 0.830179 0.193247 0.436937 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8832(6) 0.2526(3) 0.5355(4) 0.0452(18) Uani 1 1 d . . . . .
C24 C 0.8436(6) 0.3058(3) 0.5647(4) 0.0453(18) Uani 1 1 d . . . . .
H24 H 0.892522 0.322139 0.618580 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7336(6) 0.3353(3) 0.5161(4) 0.0421(17) Uani 1 1 d . . . . .
H25 H 0.708909 0.371433 0.537341 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4123(5) 0.2530(3) 0.3854(5) 0.0482(18) Uani 1 1 d . . . . .
C27 C 0.3658(6) 0.2096(3) 0.3223(5) 0.057(2) Uani 1 1 d . . . . .
H27 H 0.346404 0.220487 0.263535 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3473(7) 0.1509(4) 0.3433(6) 0.076(2) Uani 1 1 d . . . . .
H28 H 0.316111 0.121551 0.299431 0.092 Uiso 1 1 calc R U . . .
C29 C 0.3745(7) 0.1354(4) 0.4284(7) 0.089(3) Uani 1 1 d . . . . .
H29 H 0.360735 0.095221 0.443228 0.107 Uiso 1 1 calc R U . . .
C30 C 0.4203(7) 0.1763(4) 0.4907(6) 0.082(3) Uani 1 1 d . . . . .
H30 H 0.439132 0.164992 0.549288 0.099 Uiso 1 1 calc R U . . .
C31 C 0.4403(6) 0.2357(3) 0.4694(5) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.473776 0.264348 0.513838 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1870(6) 0.3196(3) 0.3015(5) 0.0430(17) Uani 1 1 d . . . . .
C33 C 0.1198(7) 0.2913(3) 0.2259(5) 0.0549(19) Uani 1 1 d . . . . .
H33 H 0.154303 0.288919 0.179982 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0012(7) 0.2661(3) 0.2167(5) 0.061(2) Uani 1 1 d . . . . .
H34 H -0.045389 0.247168 0.164270 0.073 Uiso 1 1 calc R U . . .
C35 C -0.0479(7) 0.2687(3) 0.2829(7) 0.068(2) Uani 1 1 d . . . . .
H35 H -0.128680 0.251555 0.276315 0.081 Uiso 1 1 calc R U . . .
C36 C 0.0179(8) 0.2955(4) 0.3581(6) 0.071(2) Uani 1 1 d . . . . .
H36 H -0.015986 0.296656 0.404434 0.085 Uiso 1 1 calc R U . . .
C37 C 0.1354(7) 0.3214(3) 0.3671(5) 0.0556(19) Uani 1 1 d . . . . .
H37 H 0.180744 0.340561 0.419667 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1206(6) 0.4303(3) 0.1691(4) 0.0434(17) Uani 1 1 d . . . . .
H38 H 0.141400 0.399214 0.136134 0.052 Uiso 1 1 calc R U . . .
C39 C 0.2026(6) 0.4429(3) 0.2497(4) 0.0339(16) Uani 1 1 d . . . . .
C40 C 0.1704(6) 0.4900(3) 0.2933(4) 0.0443(17) Uani 1 1 d . . . . .
H40 H 0.226495 0.500911 0.348262 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0580(7) 0.5220(3) 0.2591(4) 0.0541(19) Uani 1 1 d . . . . .
H41 H 0.039061 0.554221 0.291092 0.065 Uiso 1 1 calc R U . . .
C42 C -0.0276(6) 0.5077(3) 0.1784(4) 0.0459(17) Uani 1 1 d . . . . .
C43 C 0.0091(6) 0.4616(3) 0.1351(4) 0.0455(17) Uani 1 1 d . . . . .
H43 H -0.044901 0.451114 0.079295 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0050(7) 0.2199(4) 0.5896(5) 0.074(2) Uani 1 1 d . U . . .
C45 C 0.9699(10) 0.1753(6) 0.6453(7) 0.166(4) Uani 1 1 d . U . . .
H45A H 1.017932 0.138130 0.647007 0.249 Uiso 1 1 calc R U . . .
H45B H 0.878883 0.166774 0.622141 0.249 Uiso 1 1 calc R U . . .
H45C H 0.989680 0.191663 0.703585 0.249 Uiso 1 1 calc R U . . .
C46 C 1.0626(8) 0.1823(5) 0.5348(5) 0.122(3) Uani 1 1 d . U . . .
H46A H 1.080401 0.207910 0.491365 0.182 Uiso 1 1 calc R U . . .
H46B H 1.003088 0.150485 0.506256 0.182 Uiso 1 1 calc R U . . .
H46C H 1.141780 0.164133 0.571273 0.182 Uiso 1 1 calc R U . . .
C48 C 1.1014(9) 0.2631(5) 0.6367(9) 0.203(5) Uani 1 1 d . U . . .
H48A H 1.075519 0.281266 0.682944 0.305 Uiso 1 1 calc R U . . .
H48B H 1.110513 0.294634 0.597317 0.305 Uiso 1 1 calc R U . . .
H48C H 1.182629 0.242338 0.661361 0.305 Uiso 1 1 calc R U . . .
C49 C -0.1579(6) 0.5378(3) 0.1416(4) 0.059(2) Uani 1 1 d . . . . .
C50 C -0.1770(7) 0.5593(3) 0.0498(4) 0.071(2) Uani 1 1 d . . . . .
H50A H -0.113116 0.589822 0.050393 0.107 Uiso 1 1 calc R U . . .
H50B H -0.261947 0.576793 0.025857 0.107 Uiso 1 1 calc R U . . .
H50C H -0.168349 0.525143 0.014378 0.107 Uiso 1 1 calc R U . . .
C51 C -0.2603(7) 0.4905(4) 0.1380(5) 0.087(3) Uani 1 1 d . . . . .
H51A H -0.247509 0.455356 0.105620 0.130 Uiso 1 1 calc R U . . .
H51B H -0.344306 0.507747 0.109438 0.130 Uiso 1 1 calc R U . . .
H51C H -0.254299 0.478286 0.196524 0.130 Uiso 1 1 calc R U . . .
C52 C -0.1729(7) 0.5915(4) 0.1952(4) 0.075(2) Uani 1 1 d . . . . .
H52A H -0.161215 0.578303 0.254276 0.113 Uiso 1 1 calc R U . . .
H52B H -0.258032 0.608568 0.170418 0.113 Uiso 1 1 calc R U . . .
H52C H -0.109302 0.622029 0.195516 0.113 Uiso 1 1 calc R U . . .
C53 C 0.5890(12) 0.6285(9) 0.4616(9) 0.062(5) Uani 0.5 1 d . . P . .
H53A H 0.641(4) 0.664(3) 0.469(5) 0.093 Uiso 0.5 1 calc R U P A 2
H53B H 0.557(7) 0.6243(19) 0.509(5) 0.093 Uiso 0.5 1 calc R U P A 2
H53C H 0.519(7) 0.632(2) 0.409(5) 0.093 Uiso 0.5 1 calc R U P A 2
C54 C 0.5239(10) 0.5059(5) 0.4731(6) 0.085(5) Uani 1 1 d . . . . .
O1A O 0.6486(7) 0.5876(3) 0.4583(5) 0.149(4) Uani 0.5 1 d . . P B 1
H1A H 0.689180 0.604185 0.429175 0.224 Uiso 0.5 1 calc R U P B 1
O1B O 0.6486(7) 0.5876(3) 0.4583(5) 0.149(4) Uani 0.5 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
O1Bb C1 C54 106.2(9) .
O1Aa C1 C54 106.2(9) .
O1Bb C1 C7 108.0(7) .
O1Aa C1 C7 108.0(7) .
C54 C1 C7 113.5(7) .
O1Bb C1 C2 110.3(7) .
O1Aa C1 C2 110.3(7) .
C54 C1 C2 115.0(7) .
C7 C1 C2 103.7(8) .
C15 C2 C3 119.0(7) .
C15 C2 C1 121.0(7) .
C3 C2 C1 119.0(7) .
C2 C3 C12 118.2(6) .
C2 C3 C4 122.9(6) .
C12 C3 C4 118.8(6) .
C5 C4 C16 120.9(5) .
C5 C4 C3 120.3(5) .
C16 C4 C3 118.6(5) .
C4 C5 C19 120.0(5) .
C4 C5 C6 119.8(6) .
C19 C5 C6 120.1(5) .
C11 C6 C7 118.0(6) .
C11 C6 C5 119.8(6) .
C7 C6 C5 122.1(6) .
C9 C7 C6 119.8(7) .
C9 C7 C1 118.5(8) .
C6 C7 C1 120.9(6) .
C9 C8 C10 121.0(8) .
C9 C8 H8 119.5 .
C10 C8 H8 119.5 .
C8 C9 C7 120.5(9) .
C8 C9 H9 119.7 .
C7 C9 H9 119.7 .
C11 C10 C8 118.7(8) .
C11 C10 H10 120.6 .
C8 C10 H10 120.6 .
C10 C11 C6 121.9(7) .
C10 C11 H11 119.1 .
C6 C11 H11 119.1 .
C13 C12 C3 122.5(7) .
C13 C12 H12 118.8 .
C3 C12 H12 118.8 .
C14 C13 C12 118.2(8) .
C14 C13 H13 120.9 .
C12 C13 H13 120.9 .
C13 C14 C15 121.0(7) .
C13 C14 H14 119.5 .
C15 C14 H14 119.5 .
C2 C15 C14 121.1(8) .
C2 C15 H15 119.5 .
C14 C15 H15 119.5 .
C17 C16 C4 118.9(5) .
C17 C16 C39 120.2(5) .
C4 C16 C39 120.8(5) .
C16 C17 C18 120.2(5) .
C16 C17 C32 119.7(6) .
C18 C17 C32 119.9(6) .
C19 C18 C17 120.7(5) .
C19 C18 C26 121.3(6) .
C17 C18 C26 117.9(6) .
C18 C19 C5 119.1(5) .
C18 C19 C20 120.3(5) .
C5 C19 C20 120.7(5) .
C21 C20 C25 116.8(5) .
C21 C20 C19 121.7(5) .
C25 C20 C19 121.5(6) .
C20 C21 C22 122.6(6) .
C20 C21 H21 118.7 .
C22 C21 H21 118.7 .
C23 C22 C21 121.0(6) .
C23 C22 H22 119.5 .
C21 C22 H22 119.5 .
C22 C23 C24 117.3(6) .
C22 C23 C44 121.7(7) .
C24 C23 C44 121.0(7) .
C25 C24 C23 121.1(6) .
C25 C24 H24 119.5 .
C23 C24 H24 119.5 .
C20 C25 C24 121.2(6) .
C20 C25 H25 119.4 .
C24 C25 H25 119.4 .
C31 C26 C27 117.9(6) .
C31 C26 C18 122.3(7) .
C27 C26 C18 119.8(6) .
C28 C27 C26 121.4(7) .
C28 C27 H27 119.3 .
C26 C27 H27 119.3 .
C29 C28 C27 119.1(8) .
C29 C28 H28 120.4 .
C27 C28 H28 120.4 .
C30 C29 C28 120.8(8) .
C30 C29 H29 119.6 .
C28 C29 H29 119.6 .
C29 C30 C31 120.0(8) .
C29 C30 H30 120.0 .
C31 C30 H30 120.0 .
C26 C31 C30 120.8(8) .
C26 C31 H31 119.6 .
C30 C31 H31 119.6 .
C37 C32 C33 118.4(6) .
C37 C32 C17 118.7(6) .
C33 C32 C17 122.9(6) .
C32 C33 C34 120.2(7) .
C32 C33 H33 119.9 .
C34 C33 H33 119.9 .
C35 C34 C33 120.1(7) .
C35 C34 H34 120.0 .
C33 C34 H34 120.0 .
C36 C35 C34 120.4(7) .
C36 C35 H35 119.8 .
C34 C35 H35 119.8 .
C35 C36 C37 119.6(7) .
C35 C36 H36 120.2 .
C37 C36 H36 120.2 .
C32 C37 C36 121.2(7) .
C32 C37 H37 119.4 .
C36 C37 H37 119.4 .
C39 C38 C43 121.6(6) .
C39 C38 H38 119.2 .
C43 C38 H38 119.2 .
C38 C39 C40 116.9(5) .
C38 C39 C16 123.3(6) .
C40 C39 C16 119.8(6) .
C39 C40 C41 121.8(6) .
C39 C40 H40 119.1 .
C41 C40 H40 119.1 .
C40 C41 C42 121.2(6) .
C40 C41 H41 119.4 .
C42 C41 H41 119.4 .
C43 C42 C41 115.6(6) .
C43 C42 C49 121.2(6) .
C41 C42 C49 123.0(6) .
C38 C43 C42 122.9(6) .
C38 C43 H43 118.6 .
C42 C43 H43 118.6 .
C48 C44 C45 113.9(9) .
C48 C44 C46 107.4(8) .
C45 C44 C46 104.0(8) .
C48 C44 C23 110.9(7) .
C45 C44 C23 108.3(6) .
C46 C44 C23 112.3(6) .
C44 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C44 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C44 C46 H46A 109.5 .
C44 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C44 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C44 C48 H48A 109.5 .
C44 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C44 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C52 C49 C50 108.6(6) .
C52 C49 C42 112.3(6) .
C50 C49 C42 110.0(6) .
C52 C49 C51 110.0(6) .
C50 C49 C51 107.8(6) .
C42 C49 C51 108.1(6) .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C49 C52 H52A 109.5 .
C49 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C49 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
O1Bb C53 H53A 109.5 .
O1Bb C53 H53B 109.5 .
H53Ab C53 H53B 109.5 .
O1Bb C53 H53C 109.5 .
H53Ab C53 H53C 109.5 .
H53Bb C53 H53C 109.5 .
C54 C54 C1 167.5(15) 3_666
C1 O1Aa H1A 109.5 .
C53 O1Bb C1 122.7(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1B 1.430(9) .
C1 O1A 1.430(9) .
C1 C54 1.498(13) .
C1 C7 1.521(11) .
C1 C2 1.538(11) .
C2 C15 1.386(11) .
C2 C3 1.396(9) .
C3 C12 1.398(9) .
C3 C4 1.492(8) .
C4 C5 1.394(8) .
C4 C16 1.411(8) .
C5 C19 1.413(8) .
C5 C6 1.489(8) .
C6 C11 1.376(8) .
C6 C7 1.410(9) .
C7 C9 1.382(11) .
C8 C9 1.352(13) .
C8 C10 1.386(13) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.377(10) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.388(9) .
C12 H12 0.9500 .
C13 C14 1.358(11) .
C13 H13 0.9500 .
C14 C15 1.389(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.397(8) .
C16 C39 1.494(8) .
C17 C18 1.410(8) .
C17 C32 1.499(8) .
C18 C19 1.397(8) .
C18 C26 1.492(9) .
C19 C20 1.489(8) .
C20 C21 1.377(8) .
C20 C25 1.389(8) .
C21 C22 1.384(8) .
C21 H21 0.9500 .
C22 C23 1.378(8) .
C22 H22 0.9500 .
C23 C24 1.400(8) .
C23 C44 1.544(9) .
C24 C25 1.393(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.367(9) .
C26 C27 1.389(9) .
C27 C28 1.382(9) .
C27 H27 0.9500 .
C28 C29 1.375(11) .
C28 H28 0.9500 .
C29 C30 1.342(11) .
C29 H29 0.9500 .
C30 C31 1.402(10) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C37 1.372(9) .
C32 C33 1.379(9) .
C33 C34 1.396(9) .
C33 H33 0.9500 .
C34 C35 1.362(10) .
C34 H34 0.9500 .
C35 C36 1.356(10) .
C35 H35 0.9500 .
C36 C37 1.391(9) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.375(8) .
C38 C43 1.376(8) .
C38 H38 0.9500 .
C39 C40 1.378(8) .
C40 C41 1.392(8) .
C40 H40 0.9500 .
C41 C42 1.399(9) .
C41 H41 0.9500 .
C42 C43 1.380(8) .
C42 C49 1.535(9) .
C43 H43 0.9500 .
C44 C48 1.463(12) .
C44 C45 1.482(12) .
C44 C46 1.511(10) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C52 1.521(9) .
C49 C50 1.529(9) .
C49 C51 1.537(10) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O1B 1.137(15) .
C53 H53A 0.96(8) .
C53 H53B 0.96(7) .
C53 H53C 0.96(7) .
C54 C54 1.20(2) 3_666
O1Aa H1A 0.8400 .
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_4
O1Bb C1 C2 C15 12.4(14) .
O1Aa C1 C2 C15 12.4(14) .
C54 C1 C2 C15 132.5(9) .
C7 C1 C2 C15 -103.0(9) .
O1Bb C1 C2 C3 -178.6(8) .
O1Aa C1 C2 C3 -178.6(8) .
C54 C1 C2 C3 -58.5(10) .
C7 C1 C2 C3 66.0(9) .
C15 C2 C3 C12 1.8(11) .
C1 C2 C3 C12 -167.4(7) .
C15 C2 C3 C4 178.3(7) .
C1 C2 C3 C4 9.0(11) .
C2 C3 C4 C5 -54.6(8) .
C12 C3 C4 C5 121.8(6) .
C2 C3 C4 C16 129.3(6) .
C12 C3 C4 C16 -54.3(8) .
C16 C4 C5 C19 2.6(8) .
C3 C4 C5 C19 -173.4(5) .
C16 C4 C5 C6 178.7(5) .
C3 C4 C5 C6 2.7(8) .
C4 C5 C6 C11 -126.1(6) .
C19 C5 C6 C11 50.0(8) .
C4 C5 C6 C7 51.0(8) .
C19 C5 C6 C7 -132.9(6) .
C11 C6 C7 C9 -2.6(9) .
C5 C6 C7 C9 -179.7(6) .
C11 C6 C7 C1 167.0(7) .
C5 C6 C7 C1 -10.1(10) .
O1Bb C1 C7 C9 -12.6(11) .
O1Aa C1 C7 C9 -12.6(11) .
C54 C1 C7 C9 -130.1(8) .
C2 C1 C7 C9 104.5(7) .
O1Bb C1 C7 C6 177.7(7) .
O1Aa C1 C7 C6 177.7(7) .
C54 C1 C7 C6 60.2(9) .
C2 C1 C7 C6 -65.3(9) .
C10 C8 C9 C7 2.1(13) .
C6 C7 C9 C8 0.9(11) .
C1 C7 C9 C8 -169.0(8) .
C9 C8 C10 C11 -3.2(12) .
C8 C10 C11 C6 1.4(10) .
C7 C6 C11 C10 1.4(9) .
C5 C6 C11 C10 178.6(6) .
C2 C3 C12 C13 -0.6(10) .
C4 C3 C12 C13 -177.2(6) .
C3 C12 C13 C14 -1.7(11) .
C12 C13 C14 C15 2.7(13) .
C3 C2 C15 C14 -0.9(14) .
C1 C2 C15 C14 168.2(9) .
C13 C14 C15 C2 -1.5(15) .
C5 C4 C16 C17 -4.2(8) .
C3 C4 C16 C17 171.9(5) .
C5 C4 C16 C39 172.6(5) .
C3 C4 C16 C39 -11.3(8) .
C4 C16 C17 C18 1.7(8) .
C39 C16 C17 C18 -175.2(5) .
C4 C16 C17 C32 175.5(5) .
C39 C16 C17 C32 -1.3(8) .
C16 C17 C18 C19 2.4(9) .
C32 C17 C18 C19 -171.4(6) .
C16 C17 C18 C26 179.3(6) .
C32 C17 C18 C26 5.5(9) .
C17 C18 C19 C5 -4.0(8) .
C26 C18 C19 C5 179.2(6) .
C17 C18 C19 C20 175.0(5) .
C26 C18 C19 C20 -1.8(9) .
C4 C5 C19 C18 1.5(8) .
C6 C5 C19 C18 -174.6(5) .
C4 C5 C19 C20 -177.5(5) .
C6 C5 C19 C20 6.4(8) .
C18 C19 C20 C21 58.5(8) .
C5 C19 C20 C21 -122.5(6) .
C18 C19 C20 C25 -121.5(6) .
C5 C19 C20 C25 57.5(7) .
C25 C20 C21 C22 -2.2(8) .
C19 C20 C21 C22 177.8(5) .
C20 C21 C22 C23 0.6(9) .
C21 C22 C23 C24 1.4(9) .
C21 C22 C23 C44 179.5(6) .
C22 C23 C24 C25 -1.8(9) .
C44 C23 C24 C25 -179.9(6) .
C21 C20 C25 C24 1.8(8) .
C19 C20 C25 C24 -178.2(5) .
C23 C24 C25 C20 0.1(9) .
C19 C18 C26 C31 63.5(9) .
C17 C18 C26 C31 -113.3(7) .
C19 C18 C26 C27 -118.7(6) .
C17 C18 C26 C27 64.4(8) .
C31 C26 C27 C28 0.5(9) .
C18 C26 C27 C28 -177.3(6) .
C26 C27 C28 C29 0.5(10) .
C27 C28 C29 C30 -1.0(12) .
C28 C29 C30 C31 0.3(12) .
C27 C26 C31 C30 -1.2(10) .
C18 C26 C31 C30 176.6(6) .
C29 C30 C31 C26 0.8(11) .
C16 C17 C32 C37 -92.6(7) .
C18 C17 C32 C37 81.2(8) .
C16 C17 C32 C33 87.8(8) .
C18 C17 C32 C33 -98.4(7) .
C37 C32 C33 C34 1.1(9) .
C17 C32 C33 C34 -179.3(6) .
C32 C33 C34 C35 -0.9(10) .
C33 C34 C35 C36 -0.1(11) .
C34 C35 C36 C37 1.0(11) .
C33 C32 C37 C36 -0.2(9) .
C17 C32 C37 C36 -179.8(6) .
C35 C36 C37 C32 -0.8(10) .
C43 C38 C39 C40 -2.6(9) .
C43 C38 C39 C16 176.7(6) .
C17 C16 C39 C38 -67.6(8) .
C4 C16 C39 C38 115.6(6) .
C17 C16 C39 C40 111.7(6) .
C4 C16 C39 C40 -65.1(7) .
C38 C39 C40 C41 2.3(9) .
C16 C39 C40 C41 -177.0(6) .
C39 C40 C41 C42 0.0(10) .
C40 C41 C42 C43 -2.0(9) .
C40 C41 C42 C49 174.3(6) .
C39 C38 C43 C42 0.5(9) .
C41 C42 C43 C38 1.8(9) .
C49 C42 C43 C38 -174.6(6) .
C22 C23 C44 C48 147.7(9) .
C24 C23 C44 C48 -34.3(11) .
C22 C23 C44 C45 -86.7(9) .
C24 C23 C44 C45 91.3(9) .
C22 C23 C44 C46 27.6(10) .
C24 C23 C44 C46 -154.4(7) .
C43 C42 C49 C52 -174.1(6) .
C41 C42 C49 C52 9.7(9) .
C43 C42 C49 C50 -53.1(8) .
C41 C42 C49 C50 130.7(7) .
C43 C42 C49 C51 64.4(8) .
C41 C42 C49 C51 -111.8(7) .
O1Bb C1 C54 C54 -1(6) 3_666
O1Aa C1 C54 C54 -1(6) 3_666
C7 C1 C54 C54 118(6) 3_666
C2 C1 C54 C54 -123(6) 3_666
C54 C1 O1Bb C53 -69.2(15) .
C7 C1 O1Bb C53 168.8(13) .
C2 C1 O1Bb C53 56.1(18) .
