#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:59:00 +0300 (Fri, 05 May 2023) $
#$Revision: 283399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062272.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_7062272
loop_
_publ_author_name
'Małecki, Marcin S.'
'Dopieralski, Przemysław'
'Gulia, Nurbey'
'Pigulski, Bartłomiej'
'Lis, Tadeusz'
'Szafert, Sławomir'
_publ_section_title
;
 Better big or strained? Deformations of shape persistent arylene
 butadiynylene macrocycles
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6086
_journal_page_last               6094
_journal_paper_doi               10.1039/D3NJ00155E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C108 H108 O12, C8 H18'
_chemical_formula_sum            'C116 H126 O12'
_chemical_formula_weight         1712.16
_chemical_name_systematic
'6-cyclo-[2,6-diethynyl-4-isopropylphenyl pivalate]'
_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   mixed
_audit_creation_date             2021-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-17 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.235(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.277(2)
_cell_length_b                   14.732(2)
_cell_length_c                   39.413(3)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0770
_cell_measurement_theta_min      3.8840
_cell_volume                     10371(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2332
_diffrn_reflns_av_unetI/netI     0.2505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            97597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.680
_diffrn_reflns_theta_min         2.294
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77331
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_recrystallization_method
'evaporation of solvent from mixture od DCM and isooctane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         21303
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.3711
_refine_ls_R_factor_gt           0.1547
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3642
_refine_ls_wR_factor_ref         0.4870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5300
_reflns_number_total             21303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00155e1.cif
_cod_data_source_block           255okt
_cod_depositor_comments
'Adding full bibliography for 7062272--7062273.cif.'
_cod_database_code               7062272
_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   0.947
_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 C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1X) \\sim Ueq, Uanis(C4X) \\sim Ueq, Uanis(C2X) \\sim Ueq, Uanis(C3X)
\\sim Ueq, Uanis(C5X) \\sim Ueq, Uanis(C6X) \\sim Ueq, Uanis(C7X) \\sim Ueq,
Uanis(C8X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H14M(0.5) H14N(0.5) H14O(0.5) H14P(0.5) H14Q(0.5) H14R(0.5)
4.a Everything fixed:
 H13M, H13N, H13O
4.b Ternary CH refined with riding coordinates:
 C16D(H16D), C16C(H16C), C16E(H16E), C16B(H16B), C15A(H15D), C16F(H16F),
 C4X(H4X)
4.c Secondary CH2 refined with riding coordinates:
 C3X(H3XA,H3XB)
4.d Me refined with riding coordinates:
 C1X(H1XA,H1XB,H1XC), C5X(H5XA,H5XB,H5XC), C6X(H6XA,H6XB,H6XC), C7X(H7XA,H7XB,
 H7XC), C8X(H8XA,H8XB,H8XC)
4.e Aromatic/amide H refined with riding coordinates:
 C8C(H8C), C10D(H10D), C10C(H10C), C8E(H8E), C8D(H8D), C8B(H8B), C10E(H10E),
 C10B(H10B), C10A(H10A), C8F(H8F), C8A(H8A), C10F(H10F)
4.f Disordered Me refined with riding coordinates:
 C14E(H14M,H14N,H14O,H14P,H14Q,H14R)
4.g Idealised Me refined as rotating group:
 C14C(H14A,H14B,H14C), C18C(H18A,H18B,H18C), C17E(H17A,H17B,H17C), C15C(H15A,
 H15B,H15C), C13C(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C15B(H15E,H15F,H15G),
 C17C(H17D,H17E,H17F), C17D(H17G,H17H,H17I), C14B(H14D,H14E,H14F), C18F(H18D,
 H18E,H18F), C17A(H17J,H17K,H17L), C17B(H17M,H17N,H17O), C02X(H02A,H02B,H02C),
 C16A(H16A,H16G,H16H), C18B(H18G,H18H,H18I), C18E(H18J,H18K,H18L), C13F(H13G,
 H13H,H13I), C14A(H14G,H14H,H14I), C13A(H13J,H13K,H13L), C18D(H18M,H18N,H18O),
 C17F(H17P,H17Q,H17R), C14D(H14J,H14K,H14L), C15D(H15H,H15I,H15J), C13E(H13P,
 H13Q,H13R), C15E(H15K,H15L,H15M), C14F(H14S,H14T,H14U), C15F(H15N,H15O,H15P)
;
_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
O1C O 0.6727(3) 0.2390(4) 0.86615(13) 0.0655(16) Uani 1 1 d . . . . .
O2B O 0.7084(3) 0.2978(5) 0.68880(13) 0.0690(17) Uani 1 1 d . . . . .
O1F O 0.1120(4) 0.3009(5) 0.59849(14) 0.0777(18) Uani 1 1 d . . . . .
O1D O 0.3465(3) 0.2737(5) 0.91305(14) 0.0739(18) Uani 1 1 d . . . . .
O2C O 0.7159(4) 0.1070(4) 0.89109(17) 0.0817(19) Uani 1 1 d . . . . .
O2E O 0.0806(4) 0.2635(5) 0.78540(16) 0.087(2) Uani 1 1 d . . . . .
O1A O 0.4239(4) 0.2758(7) 0.55547(19) 0.100(3) Uani 1 1 d . . . . .
O1B O 0.7816(4) 0.4185(5) 0.68942(17) 0.095(2) Uani 1 1 d . . . . .
O2F O 0.0439(4) 0.4175(5) 0.5715(2) 0.112(3) Uani 1 1 d . . . . .
C5C C 0.7921(5) 0.3106(6) 0.87493(19) 0.061(2) Uani 1 1 d . . . . .
C7C C 0.7236(5) 0.3082(6) 0.9213(2) 0.062(2) Uani 1 1 d . . . . .
C5D C 0.4041(5) 0.1956(6) 0.9647(2) 0.061(2) Uani 1 1 d . . . . .
C9C C 0.8412(6) 0.3859(6) 0.9307(2) 0.074(3) Uani 1 1 d . . . . .
C6C C 0.7311(5) 0.2836(6) 0.8876(2) 0.063(2) Uani 1 1 d . . . . .
C1D C 0.6551(6) 0.2810(6) 0.93279(19) 0.062(2) Uani 1 1 d . . . . .
C6B C 0.7674(5) 0.2411(7) 0.6856(2) 0.064(2) Uani 1 1 d . . . . .
C8C C 0.7795(5) 0.3574(6) 0.9418(2) 0.069(3) Uani 1 1 d . . . . .
H8C H 0.774921 0.372293 0.964736 0.082 Uiso 1 1 calc R . . . .
C3D C 0.5350(6) 0.2356(7) 0.9488(2) 0.066(3) Uani 1 1 d . . . . .
C7D C 0.2698(5) 0.2081(6) 0.9491(2) 0.068(3) Uani 1 1 d . . . . .
C6E C 0.0250(5) 0.3264(6) 0.7864(2) 0.066(3) Uani 1 1 d . . . . .
C10D C 0.3988(5) 0.1444(6) 0.99394(19) 0.067(3) Uani 1 1 d . . . . .
H10D H 0.442970 0.123909 1.009332 0.081 Uiso 1 1 calc R . . . .
C2C C 0.8067(5) 0.2526(6) 0.7768(2) 0.062(2) Uani 1 1 d . . . . .
O2A O 0.4042(4) 0.1364(6) 0.53342(19) 0.118(3) Uani 1 1 d . . . . .
C10C C 0.8478(5) 0.3621(6) 0.8962(2) 0.065(2) Uani 1 1 d . . . . .
H10C H 0.890193 0.381397 0.887747 0.078 Uiso 1 1 calc R . . . .
C8E C -0.0687(5) 0.4237(7) 0.7562(2) 0.067(3) Uani 1 1 d . . . . .
H8E H -0.096938 0.445536 0.734708 0.080 Uiso 1 1 calc R . . . .
C7E C -0.0172(5) 0.3571(7) 0.7553(2) 0.065(2) Uani 1 1 d . . . . .
C8D C 0.2642(5) 0.1566(7) 0.9777(2) 0.075(3) Uani 1 1 d . . . . .
H8D H 0.216026 0.143369 0.981971 0.090 Uiso 1 1 calc R . . . .
C5B C 0.7694(6) 0.2074(7) 0.6521(2) 0.069(3) Uani 1 1 d . . . . .
C6D C 0.3405(6) 0.2265(6) 0.9430(2) 0.067(3) Uani 1 1 d . . . . .
C2D C 0.5996(6) 0.2569(6) 0.94067(19) 0.060(2) Uani 1 1 d . . . . .
C7B C 0.8169(5) 0.2076(6) 0.7146(2) 0.062(2) Uani 1 1 d . . . . .
C5E C 0.0141(5) 0.3611(7) 0.8181(2) 0.068(3) Uani 1 1 d . . . . .
C11F C 0.0972(6) 0.3911(7) 0.5916(3) 0.070(3) Uani 1 1 d . . . . .
O1E O 0.0026(5) 0.1487(6) 0.7914(2) 0.133(3) Uani 1 1 d . . . . .
C1A C 0.1251(8) 0.2375(8) 0.5333(2) 0.083(3) Uani 1 1 d . . . . .
C11C C 0.6684(6) 0.1496(8) 0.8709(2) 0.072(3) Uani 1 1 d . . . . .
C9E C -0.0827(5) 0.4621(7) 0.7869(2) 0.066(2) Uani 1 1 d . . . . .
C3C C 0.8013(5) 0.2720(7) 0.8117(2) 0.076(3) Uani 1 1 d . . . . .
C4C C 0.7963(5) 0.2880(6) 0.8409(2) 0.063(2) Uani 1 1 d . . . . .
C3A C 0.2425(8) 0.2865(9) 0.5131(3) 0.091(4) Uani 1 1 d . . . . .
C8B C 0.8700(5) 0.1418(7) 0.7095(2) 0.074(3) Uani 1 1 d . . . . .
H8B H 0.905378 0.120283 0.729111 0.089 Uiso 1 1 calc R . . . .
C4D C 0.4750(7) 0.2144(6) 0.95692(19) 0.069(3) Uani 1 1 d . . . . .
C5F C -0.0030(6) 0.2199(7) 0.5959(2) 0.081(3) Uani 1 1 d . . . . .
C2A C 0.1790(8) 0.2599(8) 0.5234(2) 0.086(4) Uani 1 1 d . . . . .
C10E C -0.0386(5) 0.4279(7) 0.8172(2) 0.069(3) Uani 1 1 d . . . . .
H10E H -0.045372 0.452108 0.838659 0.083 Uiso 1 1 calc R . . . .
C6F C 0.0567(6) 0.2447(7) 0.5811(3) 0.079(3) Uani 1 1 d . . . . .
C1E C 0.2064(5) 0.2390(7) 0.9246(2) 0.078(3) Uani 1 1 d . . . . .
C11B C 0.7220(7) 0.3869(8) 0.6901(2) 0.071(3) Uani 1 1 d . . . . .
C1C C 0.8112(5) 0.2383(6) 0.7481(2) 0.063(2) Uani 1 1 d . . . . .
C9B C 0.8721(6) 0.1084(7) 0.6775(3) 0.077(3) Uani 1 1 d . . . . .
C9D C 0.3279(6) 0.1232(6) 1.0006(2) 0.072(3) Uani 1 1 d . . . . .
C10B C 0.8213(6) 0.1425(8) 0.6490(3) 0.082(3) Uani 1 1 d . . . . .
H10B H 0.822636 0.119888 0.626553 0.099 Uiso 1 1 calc R . . . .
C4E C 0.0624(5) 0.3274(7) 0.8490(3) 0.082(3) Uani 1 1 d . . . . .
C1F C -0.0086(5) 0.3245(7) 0.7218(3) 0.078(3) Uani 1 1 d . . . . .
C7F C 0.0597(7) 0.2103(7) 0.5474(2) 0.081(3) Uani 1 1 d . . . . .
C2E C 0.1565(6) 0.2679(7) 0.9025(3) 0.083(3) Uani 1 1 d . . . . .
C6A C 0.4348(8) 0.3078(8) 0.5239(2) 0.096(4) Uani 1 1 d . . . . .
C3B C 0.6709(6) 0.2622(8) 0.5974(3) 0.087(3) Uani 1 1 d . . . . .
C14C C 0.6080(5) 0.1185(7) 0.8101(2) 0.090(3) Uani 1 1 d . . . . .
H14A H 0.607186 0.183109 0.804078 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.566557 0.087402 0.794618 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.655611 0.091780 0.807523 0.135 Uiso 1 1 calc GR . . . .
C12C C 0.5997(6) 0.1081(7) 0.8475(2) 0.078(3) Uani 1 1 d . . . . .
C2F C -0.0049(6) 0.3039(7) 0.6927(3) 0.086(3) Uani 1 1 d . . . . .
C16D C 0.3234(6) 0.0660(8) 1.0327(3) 0.092(3) Uani 1 1 d . . . . .
H16D H 0.273161 0.039565 1.022504 0.111 Uiso 1 1 calc R . . . .
C4B C 0.7171(6) 0.2377(8) 0.6224(3) 0.083(3) Uani 1 1 d . . . . .
C16C C 0.9029(7) 0.4440(8) 0.9527(2) 0.091(3) Uani 1 1 d . . . . .
H16C H 0.891019 0.450078 0.976224 0.109 Uiso 1 1 calc R . . . .
C3F C -0.0022(7) 0.2747(7) 0.6600(3) 0.095(3) Uani 1 1 d . . . . .
C3E C 0.1031(6) 0.3005(7) 0.8741(3) 0.084(3) Uani 1 1 d . . . . .
C12F C 0.1599(6) 0.4496(9) 0.6103(2) 0.085(3) Uani 1 1 d . . . . .
C4A C 0.2985(9) 0.3062(9) 0.5045(3) 0.095(4) Uani 1 1 d . . . . .
C12D C 0.3621(7) 0.4086(9) 0.8815(3) 0.095(4) Uani 1 1 d . . . . .
C5A C 0.3697(7) 0.3278(8) 0.4979(3) 0.088(3) Uani 1 1 d . . . . .
C10A C 0.3824(8) 0.3665(8) 0.4667(2) 0.099(4) Uani 1 1 d . . . . .
H10A H 0.340804 0.379451 0.448438 0.119 Uiso 1 1 calc R . . . .
C7A C 0.5041(7) 0.3289(9) 0.5187(3) 0.096(4) Uani 1 1 d . . . . .
C4F C -0.0047(6) 0.2514(7) 0.6299(3) 0.095(3) Uani 1 1 d . . . . .
C8F C 0.0021(8) 0.1575(7) 0.5306(3) 0.091(4) Uani 1 1 d . . . . .
H8F H 0.003427 0.136152 0.507985 0.110 Uiso 1 1 calc R . . . .
C11A C 0.4095(7) 0.1900(13) 0.5574(3) 0.111(5) Uani 1 1 d . . . . .
C16E C -0.1416(6) 0.5318(8) 0.7865(3) 0.087(3) Uani 1 1 d . . . . .
H16E H -0.177419 0.524979 0.763606 0.104 Uiso 1 1 calc R . . . .
C12A C 0.3959(7) 0.1579(11) 0.5934(3) 0.108(4) Uani 1 1 d . . . . .
C11E C 0.0633(8) 0.1745(9) 0.7901(3) 0.102(4) Uani 1 1 d . . . . .
C2B C 0.6146(6) 0.2887(8) 0.5708(3) 0.094(4) Uani 1 1 d . . . . .
C18C C 0.9796(6) 0.3972(8) 0.9576(2) 0.097(4) Uani 1 1 d . . . . .
H18A H 0.978952 0.340983 0.970822 0.146 Uiso 1 1 calc GR . . . .
H18B H 1.018434 0.437771 0.970263 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.990205 0.383019 0.934836 0.146 Uiso 1 1 calc GR . . . .
C12B C 0.6516(6) 0.4406(9) 0.6927(3) 0.091(3) Uani 1 1 d . . . . .
C9A C 0.4561(8) 0.3865(9) 0.4621(3) 0.106(4) Uani 1 1 d . . . . .
C8A C 0.5129(7) 0.3675(9) 0.4879(3) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.562156 0.381028 0.485222 0.133 Uiso 1 1 calc R . . . .
C17E C -0.1067(6) 0.6228(8) 0.7858(3) 0.105(4) Uani 1 1 d . . . . .
H17A H -0.066799 0.630314 0.806551 0.157 Uiso 1 1 calc GR . . . .
H17B H -0.144675 0.669921 0.785335 0.157 Uiso 1 1 calc GR . . . .
H17C H -0.085477 0.627984 0.765013 0.157 Uiso 1 1 calc GR . . . .
O2D O 0.3612(7) 0.4022(6) 0.9427(2) 0.183(5) Uani 1 1 d . . . . .
C16B C 0.9245(7) 0.0349(9) 0.6714(3) 0.107(4) Uani 1 1 d . . . . .
H16B H 0.939779 0.051227 0.649322 0.129 Uiso 1 1 calc R . . . .
C11D C 0.3554(6) 0.3630(9) 0.9159(3) 0.096(4) Uani 1 1 d . . . . .
C1B C 0.5663(6) 0.3046(9) 0.5475(3) 0.099(4) Uani 1 1 d . . . . .
C9F C -0.0561(9) 0.1343(8) 0.5443(3) 0.116(5) Uani 1 1 d . . . . .
C10F C -0.0586(7) 0.1676(8) 0.5786(3) 0.109(4) Uani 1 1 d . . . . .
H10F H -0.099664 0.152441 0.588811 0.131 Uiso 1 1 calc R . . . .
C15C C 0.5286(6) 0.1649(8) 0.8512(3) 0.101(4) Uani 1 1 d . . . . .
H15A H 0.524256 0.165544 0.875522 0.151 Uiso 1 1 calc GR . . . .
H15B H 0.483696 0.137320 0.836902 0.151 Uiso 1 1 calc GR . . . .
H15C H 0.533787 0.227295 0.843334 0.151 Uiso 1 1 calc GR . . . .
C15A C 0.4610(7) 0.4302(9) 0.4274(3) 0.109(4) Uani 1 1 d . . . . .
H15D H 0.422439 0.479021 0.421376 0.131 Uiso 1 1 calc R . . . .
C13C C 0.5903(6) 0.0083(8) 0.8559(3) 0.110(4) Uani 1 1 d . . . . .
H13A H 0.637388 -0.023924 0.856418 0.166 Uiso 1 1 calc GR . . . .
H13B H 0.550547 -0.018457 0.838101 0.166 Uiso 1 1 calc GR . . . .
H13C H 0.576879 0.003252 0.878642 0.166 Uiso 1 1 calc GR . . . .
C13B C 0.6304(7) 0.4200(9) 0.7277(3) 0.131(5) Uani 1 1 d . . . . .
H13D H 0.587276 0.457299 0.729966 0.197 Uiso 1 1 calc GR . . . .
H13E H 0.672861 0.434037 0.746667 0.197 Uiso 1 1 calc GR . . . .
H13F H 0.617428 0.355667 0.728590 0.197 Uiso 1 1 calc GR . . . .
C15B C 0.5865(6) 0.4084(9) 0.6638(3) 0.134(5) Uani 1 1 d . . . . .
H15E H 0.572149 0.346618 0.668865 0.201 Uiso 1 1 calc GR . . . .
H15F H 0.602325 0.408921 0.641510 0.201 Uiso 1 1 calc GR . . . .
H15G H 0.543654 0.449163 0.662492 0.201 Uiso 1 1 calc GR . . . .
C17C C 0.9035(7) 0.5371(8) 0.9382(3) 0.118(4) Uani 1 1 d . . . . .
H17D H 0.930304 0.536600 0.919120 0.176 Uiso 1 1 calc GR . . . .
H17E H 0.928585 0.578614 0.956387 0.176 Uiso 1 1 calc GR . . . .
H17F H 0.851867 0.557465 0.929420 0.176 Uiso 1 1 calc GR . . . .
C17D C 0.3629(7) -0.0194(8) 1.0345(3) 0.122(4) Uani 1 1 d . . . . .
H17G H 0.363650 -0.040131 1.010961 0.182 Uiso 1 1 calc GR . . . .
H17H H 0.337428 -0.064660 1.046112 0.182 Uiso 1 1 calc GR . . . .
H17I H 0.414333 -0.011308 1.047644 0.182 Uiso 1 1 calc GR . . . .
C16F C -0.1205(12) 0.0727(14) 0.5251(3) 0.161(8) Uani 1 1 d . . . . .
H16F H -0.116925 0.077368 0.500211 0.193 Uiso 1 1 calc R . . . .
C14B C 0.6681(7) 0.5413(8) 0.6883(3) 0.129(4) Uani 1 1 d . . . . .
H14D H 0.621020 0.575568 0.683942 0.194 Uiso 1 1 calc GR . . . .
H14E H 0.692597 0.548891 0.668682 0.194 Uiso 1 1 calc GR . . . .
H14F H 0.701050 0.563968 0.709541 0.194 Uiso 1 1 calc GR . . . .
C18F C -0.1957(11) 0.1045(11) 0.5251(5) 0.196(9) Uani 1 1 d . . . . .
H18D H -0.206173 0.096440 0.548329 0.294 Uiso 1 1 calc GR . . . .
H18E H -0.231912 0.069576 0.508225 0.294 Uiso 1 1 calc GR . . . .
H18F H -0.199758 0.168971 0.518872 0.294 Uiso 1 1 calc GR . . . .
C17A C 0.4476(8) 0.3572(9) 0.3995(3) 0.135(5) Uani 1 1 d . . . . .
H17J H 0.480699 0.305477 0.407149 0.203 Uiso 1 1 calc GR . . . .
H17K H 0.458034 0.381835 0.377930 0.203 Uiso 1 1 calc GR . . . .
H17L H 0.395305 0.337157 0.395465 0.203 Uiso 1 1 calc GR . . . .
C17B C 0.8864(8) -0.0554(9) 0.6649(4) 0.171(7) Uani 1 1 d . . . . .
H17M H 0.920147 -0.098856 0.657233 0.257 Uiso 1 1 calc GR . . . .
H17N H 0.840702 -0.049088 0.646899 0.257 Uiso 1 1 calc GR . . . .
H17O H 0.873539 -0.077409 0.686391 0.257 Uiso 1 1 calc GR . . . .
C02X C 0.4669(8) 0.1864(13) 0.6191(3) 0.180(8) Uani 1 1 d . . . . .
H02A H 0.509581 0.151677 0.614581 0.270 Uiso 1 1 calc GR . . . .
H02B H 0.460996 0.174436 0.642844 0.270 Uiso 1 1 calc GR . . . .
H02C H 0.475810 0.251343 0.616421 0.270 Uiso 1 1 calc GR . . . .
C16A C 0.5428(8) 0.4713(10) 0.4287(4) 0.164(6) Uani 1 1 d . . . . .
H16A H 0.558601 0.506996 0.449962 0.246 Uiso 1 1 calc GR . . . .
H16G H 0.541500 0.510448 0.408445 0.246 Uiso 1 1 calc GR . . . .
H16H H 0.578414 0.421675 0.428436 0.246 Uiso 1 1 calc GR . . . .
C18B C 0.9888(9) 0.0276(9) 0.6956(4) 0.153(6) Uani 1 1 d . . . . .
H18G H 0.980030 -0.009128 0.715044 0.230 Uiso 1 1 calc GR . . . .
H18H H 1.005895 0.088240 0.703921 0.230 Uiso 1 1 calc GR . . . .
H18I H 1.027043 -0.001489 0.685216 0.230 Uiso 1 1 calc GR . . . .
C18E C -0.1861(8) 0.5198(9) 0.8130(4) 0.170(7) Uani 1 1 d . . . . .
H18J H -0.170849 0.463688 0.825920 0.255 Uiso 1 1 calc GR . . . .
H18K H -0.239299 0.516073 0.801786 0.255 Uiso 1 1 calc GR . . . .
H18L H -0.177989 0.571507 0.828962 0.255 Uiso 1 1 calc GR . . . .
C13F C 0.2135(8) 0.4671(10) 0.5867(3) 0.146(5) Uani 1 1 d . . . . .
H13G H 0.240504 0.411056 0.583963 0.219 Uiso 1 1 calc GR . . . .
H13H H 0.249287 0.514189 0.596941 0.219 Uiso 1 1 calc GR . . . .
H13I H 0.185419 0.487388 0.564008 0.219 Uiso 1 1 calc GR . . . .
C14A C 0.3293(7) 0.2078(12) 0.6020(3) 0.163(7) Uani 1 1 d . . . . .
H14G H 0.336172 0.273367 0.599837 0.244 Uiso 1 1 calc GR . . . .
H14H H 0.325453 0.193464 0.625859 0.244 Uiso 1 1 calc GR . . . .
H14I H 0.283369 0.188770 0.585920 0.244 Uiso 1 1 calc GR . . . .
C13A C 0.3840(11) 0.0562(14) 0.5932(3) 0.192(8) Uani 1 1 d . . . . .
H13J H 0.342741 0.039765 0.573966 0.288 Uiso 1 1 calc GR . . . .
H13K H 0.371684 0.037480 0.615228 0.288 Uiso 1 1 calc GR . . . .
H13L H 0.429838 0.025374 0.590387 0.288 Uiso 1 1 calc GR . . . .
C18D C 0.2998(12) 0.1138(12) 1.0567(4) 0.267(14) Uani 1 1 d . . . . .
H18M H 0.281828 0.072521 1.072648 0.401 Uiso 1 1 calc GR . . . .
H18N H 0.258917 0.153800 1.045539 0.401 Uiso 1 1 calc GR . . . .
H18O H 0.341191 0.150380 1.069651 0.401 Uiso 1 1 calc GR . . . .
C17F C -0.1094(10) -0.0202(12) 0.5327(6) 0.215(10) Uani 1 1 d . . . . .
H17P H -0.064391 -0.028218 0.550955 0.323 Uiso 1 1 calc GR . . . .
H17Q H -0.103355 -0.052612 0.511718 0.323 Uiso 1 1 calc GR . . . .
H17R H -0.152891 -0.044532 0.540549 0.323 Uiso 1 1 calc GR . . . .
C13D C 0.2922(11) 0.3927(15) 0.8564(4) 0.237(12) Uani 1 1 d . . . . .
H13M H 0.255950 0.439650 0.859060 0.355 Uiso 1 1 d . . . . .
H13N H 0.272650 0.332930 0.860490 0.355 Uiso 1 1 d . . . . .
H13O H 0.301810 0.395360 0.832870 0.355 Uiso 1 1 d . . . . .
C14D C 0.4154(13) 0.3558(15) 0.8665(5) 0.291(15) Uani 1 1 d . . . . .
H14J H 0.399225 0.354990 0.841185 0.436 Uiso 1 1 calc GR . . . .
H14K H 0.417469 0.293484 0.875410 0.436 Uiso 1 1 calc GR . . . .
H14L H 0.465149 0.383482 0.873016 0.436 Uiso 1 1 calc GR . . . .
C15D C 0.3760(11) 0.5057(11) 0.8858(3) 0.209(10) Uani 1 1 d . . . . .
H15H H 0.404618 0.526561 0.868914 0.314 Uiso 1 1 calc GR . . . .
H15I H 0.404668 0.517587 0.909384 0.314 Uiso 1 1 calc GR . . . .
H15J H 0.328195 0.538118 0.882153 0.314 Uiso 1 1 calc GR . . . .
C13E C 0.1542(13) 0.106(2) 0.7598(7) 0.37(2) Uani 1 1 d . . . . .
H13P H 0.186369 0.052526 0.759737 0.550 Uiso 1 1 calc GR . . . .
H13Q H 0.182040 0.160760 0.756463 0.550 Uiso 1 1 calc GR . . . .
H13R H 0.109956 0.100405 0.740861 0.550 Uiso 1 1 calc GR . . . .
C14E C 0.1116(10) 0.0216(15) 0.8077(10) 0.42(3) Uani 1 1 d . . . . .
H14M H 0.155674 -0.017837 0.810541 0.630 Uiso 0.5 1 calc R . P . .
H14N H 0.097348 0.028959 0.830187 0.630 Uiso 0.5 1 calc R . P . .
H14O H 0.070037 -0.005763 0.791074 0.630 Uiso 0.5 1 calc R . P . .
H14P H 0.059698 0.021410 0.810661 0.630 Uiso 0.5 1 calc R . P . .
H14Q H 0.118025 -0.025386 0.791015 0.630 Uiso 0.5 1 calc R . P . .
H14R H 0.145336 0.009335 0.830128 0.630 Uiso 0.5 1 calc R . P . .
C15E C 0.1996(7) 0.1578(10) 0.8169(4) 0.157(6) Uani 1 1 d . . . . .
H15K H 0.241005 0.114190 0.821720 0.236 Uiso 1 1 calc GR . . . .
H15L H 0.188378 0.178827 0.838822 0.236 Uiso 1 1 calc GR . . . .
H15M H 0.213763 0.209667 0.804122 0.236 Uiso 1 1 calc GR . . . .
C14F C 0.1988(9) 0.4101(10) 0.6449(3) 0.182(7) Uani 1 1 d . . . . .
H14S H 0.225658 0.354802 0.640984 0.273 Uiso 1 1 calc GR . . . .
H14T H 0.161526 0.395453 0.658621 0.273 Uiso 1 1 calc GR . . . .
H14U H 0.234418 0.454539 0.657436 0.273 Uiso 1 1 calc GR . . . .
C15F C 0.1303(7) 0.5407(9) 0.6160(4) 0.147(5) Uani 1 1 d . . . . .
H15N H 0.098247 0.562353 0.594357 0.220 Uiso 1 1 calc GR . . . .
H15O H 0.172093 0.582962 0.623279 0.220 Uiso 1 1 calc GR . . . .
H15P H 0.101032 0.537031 0.634096 0.220 Uiso 1 1 calc GR . . . .
C12E C 0.1295(8) 0.1114(11) 0.7948(6) 0.167(7) Uani 1 1 d . . . . .
C1X C 0.293(2) 0.266(2) 0.7163(9) 0.401(19) Uani 1 1 d . U . . .
H1XA H 0.256540 0.248933 0.729885 0.601 Uiso 1 1 calc R . . . .
H1XB H 0.287555 0.330828 0.710259 0.601 Uiso 1 1 calc R . . . .
H1XC H 0.285650 0.229983 0.695004 0.601 Uiso 1 1 calc R . . . .
C4X C 0.3365(12) 0.0653(16) 0.7318(6) 0.205(8) Uani 1 1 d . U . . .
H4X H 0.281679 0.079091 0.726123 0.246 Uiso 1 1 calc R . . . .
C2X C 0.3809(17) 0.248(2) 0.7401(8) 0.252(11) Uani 1 1 d . U . . .
C3X C 0.3807(15) 0.140(2) 0.7494(6) 0.281(12) Uani 1 1 d . U . . .
H3XA H 0.433252 0.120616 0.751271 0.338 Uiso 1 1 calc R . . . .
H3XB H 0.372042 0.138271 0.773343 0.338 Uiso 1 1 calc R . . . .
C5X C 0.3651(9) 0.0430(12) 0.7016(4) 0.190(7) Uani 1 1 d . U . . .
H5XA H 0.336138 -0.007430 0.689192 0.285 Uiso 1 1 calc R . . . .
H5XB H 0.360792 0.096016 0.686253 0.285 Uiso 1 1 calc R . . . .
H5XC H 0.417787 0.025239 0.708636 0.285 Uiso 1 1 calc R . . . .
C6X C 0.4159(18) 0.274(2) 0.7175(9) 0.362(19) Uani 1 1 d . U . . .
H6XA H 0.409676 0.230161 0.698571 0.543 Uiso 1 1 calc R . . . .
H6XB H 0.395884 0.333332 0.708282 0.543 Uiso 1 1 calc R . . . .
H6XC H 0.469157 0.280813 0.728157 0.543 Uiso 1 1 calc R . . . .
C7X C 0.3774(18) 0.295(2) 0.7712(9) 0.369(18) Uani 1 1 d . U . . .
H7XA H 0.346941 0.260155 0.784258 0.554 Uiso 1 1 calc R . . . .
H7XB H 0.428103 0.302216 0.785258 0.554 Uiso 1 1 calc R . . . .
H7XC H 0.354829 0.354734 0.765383 0.554 Uiso 1 1 calc R . . . .
C8X C 0.3578(11) -0.0002(15) 0.7622(5) 0.236(9) Uani 1 1 d . U . . .
H8XA H 0.335839 0.020573 0.781467 0.354 Uiso 1 1 calc R . . . .
H8XB H 0.338801 -0.060908 0.754939 0.354 Uiso 1 1 calc R . . . .
H8XC H 0.412409 -0.002366 0.769729 0.354 Uiso 1 1 calc R . . . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11C O1C C6C 116.4(7) . . ?
C11B O2B C6B 116.9(8) . . ?
C11F O1F C6F 113.1(8) . . ?
C11D O1D C6D 116.8(8) . . ?
C11E O2E C6E 116.4(8) . . ?
C11A O1A C6A 117.1(9) . . ?
C6C C5C C10C 118.9(8) . . ?
C6C C5C C4C 119.6(8) . . ?
C10C C5C C4C 121.5(8) . . ?
C6C C7C C1D 118.5(8) . . ?
C8C C7C C6C 119.0(9) . . ?
C8C C7C C1D 122.5(8) . . ?
C10D C5D C4D 120.6(8) . . ?
C6D C5D C10D 119.9(9) . . ?
C6D C5D C4D 119.5(8) . . ?
C8C C9C C10C 118.1(8) . . ?
C8C C9C C16C 123.6(8) . . ?
C10C C9C C16C 118.3(9) . . ?
O1C C6C C7C 118.9(8) . . ?
C5C C6C O1C 119.7(7) . . ?
C5C C6C C7C 121.1(8) . . ?
C2D C1D C7C 176.9(9) . . ?
O2B C6B C5B 118.0(8) . . ?
C7B C6B O2B 121.3(8) . . ?
C7B C6B C5B 120.1(10) . . ?
C7C C8C H8C 118.7 . . ?
C9C C8C C7C 122.6(8) . . ?
C9C C8C H8C 118.7 . . ?
C4D C3D C2D 178.9(11) . . ?
C8D C7D C6D 118.7(8) . . ?
C8D C7D C1E 122.8(9) . . ?
C6D C7D C1E 118.4(8) . . ?
O2E C6E C7E 118.0(8) . . ?
O2E C6E C5E 121.1(8) . . ?
C7E C6E C5E 120.9(9) . . ?
C5D C10D H10D 120.1 . . ?
C5D C10D C9D 119.9(8) . . ?
C9D C10D H10D 120.1 . . ?
C1C C2C C3C 178.8(10) . . ?
C5C C10C C9C 120.4(8) . . ?
C5C C10C H10C 119.8 . . ?
C9C C10C H10C 119.8 . . ?
C7E C8E H8E 117.8 . . ?
C7E C8E C9E 124.4(8) . . ?
C9E C8E H8E 117.8 . . ?
C6E C7E C1F 123.7(9) . . ?
C8E C7E C6E 118.0(8) . . ?
C8E C7E C1F 118.3(8) . . ?
C7D C8D H8D 119.3 . . ?
C7D C8D C9D 121.4(9) . . ?
C9D C8D H8D 119.3 . . ?
C10B C5B C6B 118.8(10) . . ?
C10B C5B C4B 120.3(9) . . ?
C4B C5B C6B 120.8(10) . . ?
C5D C6D O1D 119.2(9) . . ?
C5D C6D C7D 121.7(8) . . ?
C7D C6D O1D 119.0(8) . . ?
C1D C2D C3D 175.8(11) . . ?
C6B C7B C8B 118.2(8) . . ?
C6B C7B C1C 119.3(9) . . ?
C8B C7B C1C 122.5(8) . . ?
C6E C5E C4E 116.9(9) . . ?
C10E C5E C6E 118.1(8) . . ?
C10E C5E C4E 124.9(9) . . ?
O1F C11F C12F 111.2(10) . . ?
O2F C11F O1F 123.4(10) . . ?
O2F C11F C12F 125.2(10) . . ?
C2A C1A C7F 177.4(11) . . ?
O1C C11C C12C 112.2(9) . . ?
O2C C11C O1C 123.0(9) . . ?
O2C C11C C12C 124.8(11) . . ?
C8E C9E C16E 122.1(8) . . ?
C10E C9E C8E 114.6(9) . . ?
C10E C9E C16E 123.3(9) . . ?
C4C C3C C2C 179.5(11) . . ?
C3C C4C C5C 177.3(10) . . ?
C4A C3A C2A 177.4(15) . . ?
C7B C8B H8B 118.9 . . ?
C9B C8B C7B 122.2(9) . . ?
C9B C8B H8B 118.9 . . ?
C3D C4D C5D 175.9(10) . . ?
C6F C5F C4F 118.9(10) . . ?
C10F C5F C6F 121.1(10) . . ?
C10F C5F C4F 120.0(11) . . ?
C1A C2A C3A 178.0(11) . . ?
C5E C10E C9E 124.0(8) . . ?
C5E C10E H10E 118.0 . . ?
C9E C10E H10E 118.0 . . ?
O1F C6F C5F 120.7(9) . . ?
O1F C6F C7F 120.5(10) . . ?
C5F C6F C7F 118.8(11) . . ?
C2E C1E C7D 175.1(11) . . ?
O2B C11B C12B 111.0(10) . . ?
O1B C11B O2B 123.2(10) . . ?
O1B C11B C12B 125.8(11) . . ?
C2C C1C C7B 171.8(10) . . ?
C8B C9B C10B 118.2(9) . . ?
C8B C9B C16B 123.6(11) . . ?
C10B C9B C16B 118.2(10) . . ?
C10D C9D C16D 119.0(9) . . ?
C8D C9D C10D 118.4(8) . . ?
C8D C9D C16D 122.6(9) . . ?
C5B C10B C9B 122.5(9) . . ?
C5B C10B H10B 118.8 . . ?
C9B C10B H10B 118.8 . . ?
C3E C4E C5E 178.5(10) . . ?
C2F C1F C7E 174.3(11) . . ?
C6F C7F C1A 116.4(10) . . ?
C8F C7F C1A 125.3(10) . . ?
C8F C7F C6F 118.3(11) . . ?
C1E C2E C3E 173.8(11) . . ?
O1A C6A C5A 117.3(12) . . ?
C7A C6A O1A 122.0(10) . . ?
C7A C6A C5A 120.4(11) . . ?
C4B C3B C2B 175.4(11) . . ?
H14A C14C H14B 109.5 . . ?
H14A C14C H14C 109.5 . . ?
H14B C14C H14C 109.5 . . ?
C12C C14C H14A 109.5 . . ?
C12C C14C H14B 109.5 . . ?
C12C C14C H14C 109.5 . . ?
C11C C12C C14C 107.8(8) . . ?
C11C C12C C15C 108.9(8) . . ?
C11C C12C C13C 111.9(9) . . ?
C14C C12C C15C 106.7(8) . . ?
C14C C12C C13C 110.3(8) . . ?
C13C C12C C15C 111.1(9) . . ?
C1F C2F C3F 176.2(11) . . ?
C9D C16D H16D 94.9 . . ?
C17D C16D C9D 113.7(9) . . ?
C17D C16D H16D 94.9 . . ?
C18D C16D C9D 112.4(10) . . ?
C18D C16D H16D 94.9 . . ?
C18D C16D C17D 131.7(10) . . ?
C3B C4B C5B 178.0(11) . . ?
C9C C16C H16C 107.2 . . ?
C9C C16C C18C 111.3(9) . . ?
C18C C16C H16C 107.2 . . ?
C17C C16C C9C 111.2(9) . . ?
C17C C16C H16C 107.2 . . ?
C17C C16C C18C 112.5(9) . . ?
C4F C3F C2F 175.4(13) . . ?
C4E C3E C2E 175.4(11) . . ?
C11F C12F C13F 108.9(9) . . ?
C11F C12F C14F 112.8(11) . . ?
C13F C12F C14F 112.2(11) . . ?
C15F C12F C11F 109.3(9) . . ?
C15F C12F C13F 104.1(12) . . ?
C15F C12F C14F 109.2(10) . . ?
C3A C4A C5A 173.9(12) . . ?
C13D C12D C11D 107.8(10) . . ?
C13D C12D C14D 101.7(16) . . ?
C14D C12D C11D 107.7(11) . . ?
C15D C12D C11D 111.6(11) . . ?
C15D C12D C13D 110.2(14) . . ?
C15D C12D C14D 117.1(14) . . ?
C4A C5A C6A 118.7(11) . . ?
C4A C5A C10A 125.1(11) . . ?
C10A C5A C6A 116.2(11) . . ?
C5A C10A H10A 119.1 . . ?
C5A C10A C9A 121.8(11) . . ?
C9A C10A H10A 119.1 . . ?
C6A C7A C8A 120.8(10) . . ?
C6A C7A C1B 114.9(11) . . ?
C8A C7A C1B 124.3(12) . . ?
C3F C4F C5F 175.8(13) . . ?
C7F C8F H8F 118.3 . . ?
C9F C8F C7F 123.4(10) . . ?
C9F C8F H8F 118.3 . . ?
O1A C11A C12A 114.9(12) . . ?
O2A C11A O1A 124.7(12) . . ?
O2A C11A C12A 120.3(16) . . ?
C9E C16E H16E 106.0 . . ?
C9E C16E C17E 108.0(9) . . ?
C17E C16E H16E 106.0 . . ?
C18E C16E C9E 114.8(9) . . ?
C18E C16E H16E 106.0 . . ?
C18E C16E C17E 115.3(10) . . ?
C02X C12A C11A 104.0(11) . . ?
C14A C12A C11A 110.2(10) . . ?
C14A C12A C02X 109.1(11) . . ?
C13A C12A C11A 110.2(11) . . ?
C13A C12A C02X 112.1(13) . . ?
C13A C12A C14A 111.0(14) . . ?
O2E C11E C12E 113.9(12) . . ?
O1E C11E O2E 124.0(12) . . ?
O1E C11E C12E 122.1(13) . . ?
C1B C2B C3B 175.0(14) . . ?
C16C C18C H18A 109.5 . . ?
C16C C18C H18B 109.5 . . ?
C16C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C11B C12B C13B 109.5(9) . . ?
C11B C12B C15B 108.6(9) . . ?
C13B C12B C15B 107.5(10) . . ?
C14B C12B C11B 107.8(9) . . ?
C14B C12B C13B 112.7(10) . . ?
C14B C12B C15B 110.7(10) . . ?
C10A C9A C15A 115.9(11) . . ?
C8A C9A C10A 117.7(12) . . ?
C8A C9A C15A 126.4(13) . . ?
C7A C8A H8A 118.4 . . ?
C9A C8A C7A 123.2(13) . . ?
C9A C8A H8A 118.4 . . ?
C16E C17E H17A 109.5 . . ?
C16E C17E H17B 109.5 . . ?
C16E C17E H17C 109.5 . . ?
H17A C17E H17B 109.5 . . ?
H17A C17E H17C 109.5 . . ?
H17B C17E H17C 109.5 . . ?
C9B C16B H16B 105.7 . . ?
C9B C16B C17B 112.4(10) . . ?
C17B C16B H16B 105.7 . . ?
C18B C16B C9B 115.8(11) . . ?
C18B C16B H16B 105.7 . . ?
C18B C16B C17B 110.7(13) . . ?
O1D C11D C12D 112.9(11) . . ?
O2D C11D O1D 123.0(10) . . ?
O2D C11D C12D 124.1(12) . . ?
C2B C1B C7A 177.2(13) . . ?
C8F C9F C10F 118.4(11) . . ?
C8F C9F C16F 122.8(12) . . ?
C10F C9F C16F 118.8(13) . . ?
C5F C10F C9F 119.9(11) . . ?
C5F C10F H10F 120.0 . . ?
C9F C10F H10F 120.0 . . ?
C12C C15C H15A 109.5 . . ?
C12C C15C H15B 109.5 . . ?
C12C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C9A C15A H15D 110.0 . . ?
C9A C15A C16A 111.1(10) . . ?
C17A C15A C9A 108.5(10) . . ?
C17A C15A H15D 110.0 . . ?
C17A C15A C16A 107.3(11) . . ?
C16A C15A H15D 110.0 . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
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 C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
C12B C15B H15G 109.5 . . ?
H15E C15B H15F 109.5 . . ?
H15E C15B H15G 109.5 . . ?
H15F C15B H15G 109.5 . . ?
C16C C17C H17D 109.5 . . ?
C16C C17C H17E 109.5 . . ?
C16C C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C16D C17D H17G 109.5 . . ?
C16D C17D H17H 109.5 . . ?
C16D C17D H17I 109.5 . . ?
H17G C17D H17H 109.5 . . ?
H17G C17D H17I 109.5 . . ?
H17H C17D H17I 109.5 . . ?
C9F C16F H16F 103.7 . . ?
C18F C16F C9F 115.6(18) . . ?
C18F C16F H16F 103.7 . . ?
C17F C16F C9F 114.0(17) . . ?
C17F C16F H16F 103.7 . . ?
C17F C16F C18F 114.0(16) . . ?
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 . . ?
C16F C18F H18D 109.5 . . ?
C16F C18F H18E 109.5 . . ?
C16F C18F H18F 109.5 . . ?
H18D C18F H18E 109.5 . . ?
H18D C18F H18F 109.5 . . ?
H18E C18F H18F 109.5 . . ?
C15A C17A H17J 109.5 . . ?
C15A C17A H17K 109.5 . . ?
C15A C17A H17L 109.5 . . ?
H17J C17A H17K 109.5 . . ?
H17J C17A H17L 109.5 . . ?
H17K C17A H17L 109.5 . . ?
C16B C17B H17M 109.5 . . ?
C16B C17B H17N 109.5 . . ?
C16B C17B H17O 109.5 . . ?
H17M C17B H17N 109.5 . . ?
H17M C17B H17O 109.5 . . ?
H17N C17B H17O 109.5 . . ?
C12A C02X H02A 109.5 . . ?
C12A C02X H02B 109.5 . . ?
C12A C02X H02C 109.5 . . ?
H02A C02X H02B 109.5 . . ?
H02A C02X H02C 109.5 . . ?
H02B C02X H02C 109.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16G 109.5 . . ?
C15A C16A H16H 109.5 . . ?
H16A C16A H16G 109.5 . . ?
H16A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C16B C18B H18G 109.5 . . ?
C16B C18B H18H 109.5 . . ?
C16B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C16E C18E H18J 109.5 . . ?
C16E C18E H18K 109.5 . . ?
C16E C18E H18L 109.5 . . ?
H18J C18E H18K 109.5 . . ?
H18J C18E H18L 109.5 . . ?
H18K C18E H18L 109.5 . . ?
C12F C13F H13G 109.5 . . ?
C12F C13F H13H 109.5 . . ?
C12F C13F H13I 109.5 . . ?
H13G C13F H13H 109.5 . . ?
H13G C13F H13I 109.5 . . ?
H13H C13F H13I 109.5 . . ?
C12A C14A H14G 109.5 . . ?
C12A C14A H14H 109.5 . . ?
C12A C14A H14I 109.5 . . ?
H14G C14A H14H 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
C12A C13A H13J 109.5 . . ?
C12A C13A H13K 109.5 . . ?
C12A C13A H13L 109.5 . . ?
H13J C13A H13K 109.5 . . ?
H13J C13A H13L 109.5 . . ?
H13K C13A H13L 109.5 . . ?
C16D C18D H18M 109.5 . . ?
C16D C18D H18N 109.5 . . ?
C16D C18D H18O 109.5 . . ?
H18M C18D H18N 109.5 . . ?
H18M C18D H18O 109.5 . . ?
H18N C18D H18O 109.5 . . ?
C16F C17F H17P 109.5 . . ?
C16F C17F H17Q 109.5 . . ?
C16F C17F H17R 109.5 . . ?
H17P C17F H17Q 109.5 . . ?
H17P C17F H17R 109.5 . . ?
H17Q C17F H17R 109.5 . . ?
C12D C13D H13M 109.2 . . ?
C12D C13D H13N 109.4 . . ?
C12D C13D H13O 109.1 . . ?
H13M C13D H13N 109.8 . . ?
H13M C13D H13O 109.5 . . ?
H13N C13D H13O 109.7 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C12D C15D H15H 109.5 . . ?
C12D C15D H15I 109.5 . . ?
C12D C15D H15J 109.5 . . ?
H15H C15D H15I 109.5 . . ?
H15H C15D H15J 109.5 . . ?
H15I C15D H15J 109.5 . . ?
H13P C13E H13Q 109.5 . . ?
H13P C13E H13R 109.5 . . ?
H13Q C13E H13R 109.5 . . ?
C12E C13E H13P 109.5 . . ?
C12E C13E H13Q 109.5 . . ?
C12E C13E H13R 109.5 . . ?
H14M C14E H14N 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
H14P C14E H14Q 109.5 . . ?
H14P C14E H14R 109.5 . . ?
H14Q C14E H14R 109.5 . . ?
C12E C14E H14M 109.5 . . ?
C12E C14E H14N 109.5 . . ?
C12E C14E H14O 109.5 . . ?
C12E C14E H14P 109.5 . . ?
C12E C14E H14Q 109.5 . . ?
C12E C14E H14R 109.5 . . ?
H15K C15E H15L 109.5 . . ?
H15K C15E H15M 109.5 . . ?
H15L C15E H15M 109.5 . . ?
C12E C15E H15K 109.5 . . ?
C12E C15E H15L 109.5 . . ?
C12E C15E H15M 109.5 . . ?
C12F C14F H14S 109.5 . . ?
C12F C14F H14T 109.5 . . ?
C12F C14F H14U 109.5 . . ?
H14S C14F H14T 109.5 . . ?
H14S C14F H14U 109.5 . . ?
H14T C14F H14U 109.5 . . ?
C12F C15F H15N 109.5 . . ?
C12F C15F H15O 109.5 . . ?
C12F C15F H15P 109.5 . . ?
H15N C15F H15O 109.5 . . ?
H15N C15F H15P 109.5 . . ?
H15O C15F H15P 109.5 . . ?
C11E C12E C13E 107.6(16) . . ?
C11E C12E C15E 110.1(13) . . ?
C13E C12E C15E 99.3(15) . . ?
C14E C12E C11E 111.4(15) . . ?
C14E C12E C13E 113(2) . . ?
C14E C12E C15E 114.7(18) . . ?
H1XA C1X H1XB 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
C2X C1X H1XA 109.5 . . ?
C2X C1X H1XB 109.5 . . ?
C2X C1X H1XC 109.5 . . ?
C3X C4X H4X 112.5 . . ?
C3X C4X C8X 94.7(19) . . ?
C5X C4X H4X 112.5 . . ?
C5X C4X C3X 108(2) . . ?
C5X C4X C8X 115.5(19) . . ?
C8X C4X H4X 112.5 . . ?
C3X C2X C1X 104(2) . . ?
C6X C2X C1X 97(3) . . ?
C6X C2X C3X 119(3) . . ?
C6X C2X C7X 125(4) . . ?
C7X C2X C1X 101(3) . . ?
C7X C2X C3X 106(3) . . ?
C4X C3X C2X 131(2) . . ?
C4X C3X H3XA 104.5 . . ?
C4X C3X H3XB 104.5 . . ?
C2X C3X H3XA 104.5 . . ?
C2X C3X H3XB 104.5 . . ?
H3XA C3X H3XB 105.6 . . ?
C4X C5X H5XA 109.5 . . ?
C4X C5X H5XB 109.5 . . ?
C4X C5X H5XC 109.5 . . ?
H5XA C5X H5XB 109.5 . . ?
H5XA C5X H5XC 109.5 . . ?
H5XB C5X H5XC 109.5 . . ?
C2X C6X H6XA 109.5 . . ?
C2X C6X H6XB 109.5 . . ?
C2X C6X H6XC 109.5 . . ?
H6XA C6X H6XB 109.5 . . ?
H6XA C6X H6XC 109.5 . . ?
H6XB C6X H6XC 109.5 . . ?
C2X C7X H7XA 109.5 . . ?
C2X C7X H7XB 109.5 . . ?
C2X C7X H7XC 109.5 . . ?
H7XA C7X H7XB 109.5 . . ?
H7XA C7X H7XC 109.5 . . ?
H7XB C7X H7XC 109.5 . . ?
C4X C8X H8XA 109.5 . . ?
C4X C8X H8XB 109.5 . . ?
C4X C8X H8XC 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 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
O1C C6C 1.379(10) . ?
O1C C11C 1.336(11) . ?
O2B C6B 1.392(10) . ?
O2B C11B 1.335(11) . ?
O1F C11F 1.371(11) . ?
O1F C6F 1.372(11) . ?
O1D C6D 1.395(9) . ?
O1D C11D 1.327(13) . ?
O2C C11C 1.220(10) . ?
O2E C6E 1.382(10) . ?
O2E C11E 1.370(13) . ?
O1A C6A 1.384(12) . ?
O1A C11A 1.297(16) . ?
O1B C11B 1.190(10) . ?
O2F C11F 1.183(11) . ?
C5C C6C 1.374(11) . ?
C5C C10C 1.398(11) . ?
C5C C4C 1.401(11) . ?
C7C C6C 1.409(11) . ?
C7C C1D 1.475(13) . ?
C7C C8C 1.369(11) . ?
C5D C10D 1.397(11) . ?
C5D C6D 1.366(11) . ?
C5D C4D 1.422(13) . ?
C9C C8C 1.360(11) . ?
C9C C10C 1.435(11) . ?
C9C C16C 1.530(12) . ?
C1D C2D 1.177(12) . ?
C6B C5B 1.419(11) . ?
C6B C7B 1.390(11) . ?
C8C H8C 0.9500 . ?
C3D C2D 1.325(13) . ?
C3D C4D 1.245(13) . ?
C7D C8D 1.381(11) . ?
C7D C6D 1.391(12) . ?
C7D C1E 1.417(12) . ?
C6E C7E 1.382(11) . ?
C6E C5E 1.400(12) . ?
C10D H10D 0.9500 . ?
C10D C9D 1.410(12) . ?
C2C C3C 1.425(12) . ?
C2C C1C 1.171(10) . ?
O2A C11A 1.220(14) . ?
C10C H10C 0.9500 . ?
C8E H8E 0.9500 . ?
C8E C7E 1.365(11) . ?
C8E C9E 1.407(11) . ?
C7E C1F 1.442(13) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.402(12) . ?
C5B C10B 1.370(13) . ?
C5B C4B 1.419(14) . ?
C7B C8B 1.415(12) . ?
C7B C1C 1.420(12) . ?
C5E C10E 1.372(12) . ?
C5E C4E 1.434(13) . ?
C11F C12F 1.496(14) . ?
O1E C11E 1.184(12) . ?
C1A C2A 1.182(15) . ?
C1A C7F 1.474(16) . ?
C11C C12C 1.519(13) . ?
C9E C10E 1.386(11) . ?
C9E C16E 1.486(12) . ?
C3C C4C 1.198(11) . ?
C3A C2A 1.366(18) . ?
C3A C4A 1.181(16) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.365(12) . ?
C5F C6F 1.391(13) . ?
C5F C4F 1.425(14) . ?
C5F C10F 1.341(13) . ?
C10E H10E 0.9500 . ?
C6F C7F 1.436(13) . ?
C1E C2E 1.198(12) . ?
C11B C12B 1.531(14) . ?
C9B C10B 1.390(13) . ?
C9B C16B 1.497(14) . ?
C9D C16D 1.540(12) . ?
C10B H10B 0.9500 . ?
C4E C3E 1.173(12) . ?
C1F C2F 1.204(12) . ?
C7F C8F 1.362(14) . ?
C2E C3E 1.406(14) . ?
C6A C5A 1.428(14) . ?
C6A C7A 1.361(14) . ?
C3B C4B 1.209(13) . ?
C3B C2B 1.360(15) . ?
C14C H14A 0.9800 . ?
C14C H14B 0.9800 . ?
C14C H14C 0.9800 . ?
C14C C12C 1.523(11) . ?
C12C C15C 1.577(13) . ?
C12C C13C 1.524(14) . ?
C2F C3F 1.367(14) . ?
C16D H16D 1.0000 . ?
C16D C17D 1.445(14) . ?
C16D C18D 1.320(15) . ?
C16C H16C 1.0000 . ?
C16C C18C 1.536(14) . ?
C16C C17C 1.487(14) . ?
C3F C4F 1.228(13) . ?
C12F C13F 1.507(14) . ?
C12F C14F 1.513(14) . ?
C12F C15F 1.482(15) . ?
C4A C5A 1.415(17) . ?
C12D C11D 1.543(13) . ?
C12D C13D 1.458(16) . ?
C12D C14D 1.465(19) . ?
C12D C15D 1.455(16) . ?
C5A C10A 1.417(14) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.428(15) . ?
C7A C8A 1.379(15) . ?
C7A C1B 1.469(14) . ?
C8F H8F 0.9500 . ?
C8F C9F 1.335(15) . ?
C11A C12A 1.564(16) . ?
C16E H16E 1.0000 . ?
C16E C17E 1.488(14) . ?
C16E C18E 1.464(13) . ?
C12A C02X 1.527(17) . ?
C12A C14A 1.520(15) . ?
C12A C13A 1.515(19) . ?
C11E C12E 1.507(17) . ?
C2B C1B 1.155(13) . ?
C18C H18A 0.9800 . ?
C18C H18B 0.9800 . ?
C18C H18C 0.9800 . ?
C12B C13B 1.538(14) . ?
C12B C15B 1.539(13) . ?
C12B C14B 1.531(15) . ?
C9A C8A 1.322(14) . ?
C9A C15A 1.532(15) . ?
C8A H8A 0.9500 . ?
C17E H17A 0.9800 . ?
C17E H17B 0.9800 . ?
C17E H17C 0.9800 . ?
O2D C11D 1.188(12) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.498(15) . ?
C16B C18B 1.350(15) . ?
C9F C10F 1.449(14) . ?
C9F C16F 1.549(18) . ?
C10F H10F 0.9500 . ?
C15C H15A 0.9800 . ?
C15C H15B 0.9800 . ?
C15C H15C 0.9800 . ?
C15A H15D 1.0000 . ?
C15A C17A 1.519(15) . ?
C15A C16A 1.605(16) . ?
C13C H13A 0.9800 . ?
C13C H13B 0.9800 . ?
C13C H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B H15G 0.9800 . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C17D H17G 0.9800 . ?
C17D H17H 0.9800 . ?
C17D H17I 0.9800 . ?
C16F H16F 1.0000 . ?
C16F C18F 1.45(2) . ?
C16F C17F 1.41(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C18F H18D 0.9800 . ?
C18F H18E 0.9800 . ?
C18F H18F 0.9800 . ?
C17A H17J 0.9800 . ?
C17A H17K 0.9800 . ?
C17A H17L 0.9800 . ?
C17B H17M 0.9800 . ?
C17B H17N 0.9800 . ?
C17B H17O 0.9800 . ?
C02X H02A 0.9800 . ?
C02X H02B 0.9800 . ?
C02X H02C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C18E H18J 0.9800 . ?
C18E H18K 0.9800 . ?
C18E H18L 0.9800 . ?
C13F H13G 0.9800 . ?
C13F H13H 0.9800 . ?
C13F H13I 0.9800 . ?
C14A H14G 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?
C13A H13J 0.9800 . ?
C13A H13K 0.9800 . ?
C13A H13L 0.9800 . ?
C18D H18M 0.9800 . ?
C18D H18N 0.9800 . ?
C18D H18O 0.9800 . ?
C17F H17P 0.9800 . ?
C17F H17Q 0.9800 . ?
C17F H17R 0.9800 . ?
C13D H13M 0.9789 . ?
C13D H13N 0.9767 . ?
C13D H13O 0.9801 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
C15D H15J 0.9800 . ?
C13E H13P 0.9800 . ?
C13E H13Q 0.9800 . ?
C13E H13R 0.9800 . ?
C13E C12E 1.54(3) . ?
C14E H14M 0.9800 . ?
C14E H14N 0.9800 . ?
C14E H14O 0.9800 . ?
C14E H14P 0.9800 . ?
C14E H14Q 0.9800 . ?
C14E H14R 0.9800 . ?
C14E C12E 1.48(2) . ?
C15E H15K 0.9800 . ?
C15E H15L 0.9800 . ?
C15E H15M 0.9800 . ?
C15E C12E 1.548(18) . ?
C14F H14S 0.9800 . ?
C14F H14T 0.9800 . ?
C14F H14U 0.9800 . ?
C15F H15N 0.9800 . ?
C15F H15O 0.9800 . ?
C15F H15P 0.9800 . ?
C1X H1XA 0.9800 . ?
C1X H1XB 0.9800 . ?
C1X H1XC 0.9800 . ?
C1X C2X 1.69(4) . ?
C4X H4X 1.0000 . ?
C4X C3X 1.45(3) . ?
C4X C5X 1.44(2) . ?
C4X C8X 1.52(2) . ?
C2X C3X 1.63(3) . ?
C2X C6X 1.26(3) . ?
C2X C7X 1.42(3) . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
C5X H5XA 0.9800 . ?
C5X H5XB 0.9800 . ?
C5X H5XC 0.9800 . ?
C6X H6XA 0.9800 . ?
C6X H6XB 0.9800 . ?
C6X H6XC 0.9800 . ?
C7X H7XA 0.9800 . ?
C7X H7XB 0.9800 . ?
C7X H7XC 0.9800 . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?
