#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501936.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_4501936
loop_
_publ_author_name
'Momose, Aaron Alexander'
'Bosch, Eric'
_publ_section_title
;
 Serendipity in the Crystallization of a Series of
 C-Alkylcalix[4]resorcinarenes from Alcoholic Solvents
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4043
_journal_paper_doi               10.1021/cg100737c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C32 H32 O8, 4.5(C4 H10 O)'
_chemical_formula_sum            'C50 H77 O12.5'
_chemical_formula_weight         878.12
_chemical_name_common
;
Complex between C-Methylresorcinarene and t-butanol
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-07-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2339(8)
_cell_length_b                   18.7155(10)
_cell_length_c                   18.5473(10)
_cell_measurement_reflns_used    252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.26
_cell_measurement_theta_min      1.74
_cell_volume                     5234.4(5)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62832
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11577
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0572
_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)+(0.0570P)²+2.6406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                7046
_reflns_number_total             11577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C50 H77 O12.50'
_cod_database_code               4501936
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31526(11) 0.27016(9) 0.39548(9) 0.0342(4) Uani 1 1 d . . .
C1 C 0.34317(14) 0.66584(11) 0.29526(11) 0.0229(5) Uani 1 1 d . . .
H1 H 0.3195 0.6410 0.2522 0.027 Uiso 1 1 calc R . .
O2 O 0.58751(11) 0.30981(9) 0.30996(9) 0.0335(4) Uani 1 1 d . . .
C2 C 0.42904(14) 0.69311(11) 0.29997(11) 0.0229(5) Uani 1 1 d . . .
O3 O 0.68191(11) 0.42093(9) 0.27576(9) 0.0330(4) Uani 1 1 d . . .
C3 C 0.46183(14) 0.72970(11) 0.36378(12) 0.0250(5) Uani 1 1 d . . .
O4 O 0.66544(11) 0.67000(9) 0.32304(9) 0.0325(4) Uani 1 1 d . . .
C4 C 0.41209(15) 0.73792(12) 0.42026(12) 0.0273(5) Uani 1 1 d . . .
H4 H 0.4356 0.7630 0.4632 0.033 Uiso 1 1 calc R . .
O5 O 0.54640(10) 0.75781(9) 0.36927(10) 0.0325(4) Uani 1 1 d . . .
C5 C 0.32703(15) 0.70890(11) 0.41317(12) 0.0256(5) Uani 1 1 d . . .
O6 O 0.27623(11) 0.71514(9) 0.46871(9) 0.0331(4) Uani 1 1 d . . .
C6 C 0.29018(14) 0.67310(11) 0.35040(11) 0.0225(5) Uani 1 1 d . . .
O7 O 0.18067(12) 0.60073(9) 0.49476(9) 0.0336(4) Uani 1 1 d . . .
C7 C 0.19690(14) 0.64135(11) 0.34436(12) 0.0237(5) Uani 1 1 d . . .
H7 H 0.1646 0.6698 0.3780 0.028 Uiso 1 1 calc R . .
O8 O 0.19632(11) 0.35270(8) 0.44290(9) 0.0309(4) Uani 1 1 d . . .
C8 C 0.19893(13) 0.56456(11) 0.37178(11) 0.0218(4) Uani 1 1 d . . .
O9 O 0.38249(12) 0.18375(9) 0.50704(10) 0.0375(4) Uani 1 1 d . . .
C9 C 0.19088(14) 0.54820(12) 0.44399(11) 0.0248(5) Uani 1 1 d . . .
O10 O 0.65767(11) 0.21142(9) 0.41659(10) 0.0327(4) Uani 1 1 d . . .
C10 C 0.19011(15) 0.47817(12) 0.46794(12) 0.0274(5) Uani 1 1 d . . .
H10 H 0.1842 0.4682 0.5172 0.033 Uiso 1 1 calc R . .
O11 O 0.82974(10) 0.42883(9) 0.36158(9) 0.0323(4) Uani 1 1 d . . .
C11 C 0.19795(14) 0.42296(11) 0.41990(12) 0.0248(5) Uani 1 1 d . . .
O12 O 0.82296(12) 0.66879(9) 0.42024(10) 0.0371(4) Uani 1 1 d . . .
C12 C 0.20725(13) 0.43565(11) 0.34728(11) 0.0216(4) Uani 1 1 d . . .
C13 C 0.20780(13) 0.50708(11) 0.32577(11) 0.0214(4) Uani 1 1 d . . .
H13 H 0.2147 0.5171 0.2767 0.026 Uiso 1 1 calc R . .
C14 C 0.21906(14) 0.37381(11) 0.29550(11) 0.0235(5) Uani 1 1 d . . .
H14 H 0.1909 0.3309 0.3148 0.028 Uiso 1 1 calc R . .
C15 C 0.31738(14) 0.35653(11) 0.29817(11) 0.0232(5) Uani 1 1 d . . .
C16 C 0.36010(15) 0.30791(11) 0.34810(12) 0.0262(5) Uani 1 1 d . . .
C17 C 0.45002(15) 0.29393(12) 0.35115(12) 0.0274(5) Uani 1 1 d . . .
H17 H 0.4782 0.2610 0.3860 0.033 Uiso 1 1 calc R . .
C18 C 0.49871(14) 0.32772(12) 0.30359(12) 0.0255(5) Uani 1 1 d . . .
C19 C 0.45878(14) 0.37583(11) 0.25133(11) 0.0231(5) Uani 1 1 d . . .
C20 C 0.36855(14) 0.38965(11) 0.25133(11) 0.0237(5) Uani 1 1 d . . .
H20 H 0.3406 0.4236 0.2175 0.028 Uiso 1 1 calc R . .
C21 C 0.51061(14) 0.41337(12) 0.19778(11) 0.0255(5) Uani 1 1 d . . .
H21 H 0.5617 0.3815 0.1916 0.031 Uiso 1 1 calc R . .
C22 C 0.55020(14) 0.48337(12) 0.22894(11) 0.0233(5) Uani 1 1 d . . .
C23 C 0.63563(14) 0.48435(12) 0.26863(12) 0.0251(5) Uani 1 1 d . . .
C24 C 0.67219(14) 0.54648(12) 0.29953(12) 0.0271(5) Uani 1 1 d . . .
H24 H 0.7302 0.5461 0.3262 0.032 Uiso 1 1 calc R . .
C25 C 0.62392(14) 0.60980(12) 0.29150(12) 0.0251(5) Uani 1 1 d . . .
C26 C 0.53921(14) 0.61233(12) 0.25105(11) 0.0225(5) Uani 1 1 d . . .
C27 C 0.50469(14) 0.54796(11) 0.22189(11) 0.0228(5) Uani 1 1 d . . .
H27 H 0.4465 0.5482 0.1955 0.027 Uiso 1 1 calc R . .
C28 C 0.48685(14) 0.68206(11) 0.24022(11) 0.0238(5) Uani 1 1 d . . .
H28 H 0.5313 0.7217 0.2451 0.029 Uiso 1 1 calc R . .
C29 C 0.14428(15) 0.64962(13) 0.26819(12) 0.0306(5) Uani 1 1 d . . .
H29A H 0.1745 0.6238 0.2329 0.046 Uiso 1 1 calc R . .
H29B H 0.1401 0.7004 0.2552 0.046 Uiso 1 1 calc R . .
H29C H 0.0846 0.6300 0.2678 0.046 Uiso 1 1 calc R . .
C30 C 0.17165(15) 0.38589(13) 0.21753(12) 0.0298(5) Uani 1 1 d . . .
H30A H 0.1964 0.4282 0.1967 0.045 Uiso 1 1 calc R . .
H30B H 0.1082 0.3931 0.2187 0.045 Uiso 1 1 calc R . .
H30C H 0.1802 0.3440 0.1876 0.045 Uiso 1 1 calc R . .
C31 C 0.45668(15) 0.42229(13) 0.12181(12) 0.0313(5) Uani 1 1 d . . .
H31A H 0.4072 0.4551 0.1247 0.047 Uiso 1 1 calc R . .
H31B H 0.4335 0.3757 0.1040 0.047 Uiso 1 1 calc R . .
H31C H 0.4949 0.4417 0.0883 0.047 Uiso 1 1 calc R . .
C32 C 0.43473(15) 0.68797(12) 0.16369(12) 0.0280(5) Uani 1 1 d . . .
H32A H 0.3896 0.6503 0.1567 0.042 Uiso 1 1 calc R . .
H32B H 0.4753 0.6825 0.1275 0.042 Uiso 1 1 calc R . .
H32C H 0.4059 0.7348 0.1578 0.042 Uiso 1 1 calc R . .
C33 C 0.28802(18) 0.09062(15) 0.44932(16) 0.0475(7) Uani 1 1 d . . .
H33A H 0.2451 0.0987 0.4831 0.071 Uiso 1 1 calc R . .
H33B H 0.2864 0.0403 0.4346 0.071 Uiso 1 1 calc R . .
H33C H 0.2729 0.1208 0.4062 0.071 Uiso 1 1 calc R . .
C34 C 0.38011(17) 0.10924(12) 0.48643(13) 0.0340(6) Uani 1 1 d . . .
C35 C 0.4474(2) 0.09731(16) 0.43513(18) 0.0569(8) Uani 1 1 d . . .
H35A H 0.4324 0.1271 0.3917 0.085 Uiso 1 1 calc R . .
H35B H 0.4469 0.0469 0.4208 0.085 Uiso 1 1 calc R . .
H35C H 0.5066 0.1102 0.4596 0.085 Uiso 1 1 calc R . .
C36 C 0.4033(3) 0.06860(16) 0.55697(17) 0.0678(10) Uani 1 1 d . . .
H36A H 0.4622 0.0832 0.5806 0.102 Uiso 1 1 calc R . .
H36B H 0.4035 0.0172 0.5468 0.102 Uiso 1 1 calc R . .
H36C H 0.3593 0.0790 0.5893 0.102 Uiso 1 1 calc R . .
C37 C 0.6793(2) 0.11390(17) 0.33672(17) 0.0590(8) Uani 1 1 d . . .
H37A H 0.6282 0.0903 0.3531 0.089 Uiso 1 1 calc R . .
H37B H 0.7217 0.0777 0.3253 0.089 Uiso 1 1 calc R . .
H37C H 0.6593 0.1423 0.2931 0.089 Uiso 1 1 calc R . .
C38 C 0.72314(17) 0.16207(13) 0.39614(14) 0.0379(6) Uani 1 1 d . . .
C39 C 0.7984(2) 0.20435(18) 0.37165(19) 0.0640(9) Uani 1 1 d . . .
H39A H 0.7755 0.2338 0.3295 0.096 Uiso 1 1 calc R . .
H39B H 0.8433 0.1714 0.3581 0.096 Uiso 1 1 calc R . .
H39C H 0.8252 0.2352 0.4115 0.096 Uiso 1 1 calc R . .
C40 C 0.7530(2) 0.11969(16) 0.46482(18) 0.0655(9) Uani 1 1 d . . .
H40A H 0.7827 0.1516 0.5025 0.098 Uiso 1 1 calc R . .
H40B H 0.7942 0.0822 0.4544 0.098 Uiso 1 1 calc R . .
H40C H 0.7013 0.0979 0.4821 0.098 Uiso 1 1 calc R . .
C41A C 0.9707(8) 0.3699(9) 0.3789(7) 0.044(3) Uani 0.446(5) 1 d PD A 1
H41A H 0.9815 0.3790 0.4314 0.067 Uiso 0.446(5) 1 calc PR A 1
H41B H 1.0275 0.3655 0.3602 0.067 Uiso 0.446(5) 1 calc PR A 1
H41C H 0.9371 0.3254 0.3695 0.067 Uiso 0.446(5) 1 calc PR A 1
C42A C 0.91699(15) 0.43258(13) 0.34005(13) 0.0325(5) Uani 0.554(5) 1 d PD A 2
C44A C 0.9564(7) 0.5019(6) 0.3556(5) 0.040(2) Uani 0.446(5) 1 d P A 1
H44A H 0.9188 0.5386 0.3293 0.060 Uiso 0.446(5) 1 calc PR A 1
H44B H 1.0153 0.5030 0.3402 0.060 Uiso 0.446(5) 1 calc PR A 1
H44C H 0.9620 0.5111 0.4081 0.060 Uiso 0.446(5) 1 calc PR A 1
C43A C 0.9014(9) 0.4155(6) 0.2582(7) 0.060(3) Uani 0.446(5) 1 d P A 1
H43A H 0.8797 0.3664 0.2510 0.090 Uiso 0.446(5) 1 calc PR A 1
H43B H 0.9572 0.4207 0.2382 0.090 Uiso 0.446(5) 1 calc PR A 1
H43C H 0.8573 0.4486 0.2334 0.090 Uiso 0.446(5) 1 calc PR A 1
C45A C 0.9680(4) 0.7092(4) 0.4659(4) 0.062(2) Uani 0.446(5) 1 d P A 1
H45A H 0.9495 0.7151 0.5140 0.093 Uiso 0.446(5) 1 calc PR A 1
H45B H 1.0131 0.7450 0.4593 0.093 Uiso 0.446(5) 1 calc PR A 1
H45C H 0.9929 0.6612 0.4621 0.093 Uiso 0.446(5) 1 calc PR A 1
C46B C 0.8687(8) 0.7388(5) 0.4083(7) 0.0207(18) Uani 0.554(5) 1 d P A 2
C48A C 0.8422(5) 0.7890(4) 0.4225(5) 0.055(2) Uani 0.446(5) 1 d P A 1
H48A H 0.7921 0.7985 0.3845 0.082 Uiso 0.446(5) 1 calc PR A 1
H48B H 0.8852 0.8280 0.4239 0.082 Uiso 0.446(5) 1 calc PR A 1
H48C H 0.8209 0.7854 0.4698 0.082 Uiso 0.446(5) 1 calc PR A 1
C47B C 0.9421(5) 0.7174(4) 0.3648(4) 0.0393(16) Uani 0.554(5) 1 d P A 2
H47A H 0.9792 0.6804 0.3914 0.059 Uiso 0.554(5) 1 calc PR A 2
H47B H 0.9786 0.7593 0.3579 0.059 Uiso 0.554(5) 1 calc PR A 2
H47C H 0.9158 0.6988 0.3172 0.059 Uiso 0.554(5) 1 calc PR A 2
C49 C 0.5000 0.5000 0.5000 0.148(3) Uani 1 2 d S . .
C50 C 0.4340(6) 0.4298(5) 0.5077(6) 0.173(4) Uani 0.75 1 d P . .
H50A H 0.3963 0.4216 0.4611 0.259 Uiso 0.75 1 calc PR . .
H50B H 0.3967 0.4394 0.5455 0.259 Uiso 0.75 1 calc PR . .
H50C H 0.4704 0.3874 0.5209 0.259 Uiso 0.75 1 calc PR . .
C51 C 0.5723(6) 0.4475(5) 0.4673(6) 0.172(4) Uani 0.75 1 d P . .
H51A H 0.5436 0.4022 0.4511 0.258 Uiso 0.75 1 calc PR . .
H51B H 0.6225 0.4380 0.5054 0.258 Uiso 0.75 1 calc PR . .
H51C H 0.5938 0.4710 0.4259 0.258 Uiso 0.75 1 calc PR . .
O13 O 0.4560(6) 0.5091(5) 0.4237(4) 0.140(3) Uani 0.50 1 d P . .
H13A H 0.4315 0.5493 0.4191 0.168 Uiso 0.50 1 calc PR . .
C45B C 0.9051(3) 0.7698(3) 0.4796(2) 0.0401(14) Uani 0.554(5) 1 d P A 2
H45D H 0.8563 0.7825 0.5064 0.060 Uiso 0.554(5) 1 calc PR A 2
H45E H 0.9394 0.8128 0.4720 0.060 Uiso 0.554(5) 1 calc PR A 2
H45F H 0.9437 0.7348 0.5077 0.060 Uiso 0.554(5) 1 calc PR A 2
C48B C 0.8027(3) 0.7907(2) 0.3649(3) 0.0354(13) Uani 0.554(5) 1 d P A 2
H48D H 0.7806 0.7697 0.3173 0.053 Uiso 0.554(5) 1 calc PR A 2
H48E H 0.8327 0.8360 0.3579 0.053 Uiso 0.554(5) 1 calc PR A 2
H48F H 0.7529 0.7994 0.3918 0.053 Uiso 0.554(5) 1 calc PR A 2
H7O H 0.2125(19) 0.6411(16) 0.4844(15) 0.056(9) Uiso 1 1 d . . .
H4O H 0.628(2) 0.6994(17) 0.3342(17) 0.063(10) Uiso 1 1 d . . .
H8O H 0.191(2) 0.3480(17) 0.4934(18) 0.075(10) Uiso 1 1 d . . .
H5O H 0.563(2) 0.7757(17) 0.4139(17) 0.067(10) Uiso 1 1 d . . .
H10O H 0.640(2) 0.2361(19) 0.3774(19) 0.081(12) Uiso 1 1 d . . .
H12O H 0.772(2) 0.6700(19) 0.3879(19) 0.087(12) Uiso 1 1 d . . .
H6O H 0.304(2) 0.7417(17) 0.5081(17) 0.067(10) Uiso 1 1 d . . .
C47A C 0.9114(7) 0.7148(6) 0.3338(5) 0.047(2) Uani 0.446(5) 1 d P A 1
H47D H 0.9354 0.6672 0.3262 0.071 Uiso 0.446(5) 1 calc PR A 1
H47E H 0.9566 0.7510 0.3287 0.071 Uiso 0.446(5) 1 calc PR A 1
H47F H 0.8592 0.7234 0.2975 0.071 Uiso 0.446(5) 1 calc PR A 1
H11O H 0.8340(19) 0.4203(15) 0.4076(17) 0.055(9) Uiso 1 1 d . . .
H3O H 0.736(2) 0.4274(18) 0.3107(19) 0.085(11) Uiso 1 1 d . . .
C46A C 0.8866(11) 0.7188(8) 0.4060(10) 0.032(3) Uani 0.446(5) 1 d P A 1
H1O H 0.267(2) 0.2970(18) 0.4132(17) 0.077(11) Uiso 1 1 d . . .
H2O H 0.621(2) 0.3481(19) 0.2944(19) 0.085(12) Uiso 1 1 d . . .
H9O H 0.362(3) 0.206(2) 0.468(2) 0.102(15) Uiso 1 1 d . . .
C44B C 0.9033(8) 0.4593(9) 0.2638(6) 0.133(7) Uani 0.554(5) 1 d P A 2
H44D H 0.8672 0.5028 0.2609 0.200 Uiso 0.554(5) 1 calc PR A 2
H44E H 0.8728 0.4227 0.2317 0.200 Uiso 0.554(5) 1 calc PR A 2
H44F H 0.9609 0.4700 0.2485 0.200 Uiso 0.554(5) 1 calc PR A 2
C41B C 0.9642(10) 0.3660(9) 0.3495(8) 0.090(5) Uani 0.554(5) 1 d P A 2
H41D H 0.9690 0.3510 0.4005 0.135 Uiso 0.554(5) 1 calc PR A 2
H41E H 1.0237 0.3720 0.3360 0.135 Uiso 0.554(5) 1 calc PR A 2
H41F H 0.9320 0.3295 0.3183 0.135 Uiso 0.554(5) 1 calc PR A 2
C43B C 0.9692(7) 0.4894(5) 0.3906(5) 0.071(3) Uani 0.554(5) 1 d PD A 2
H43D H 0.9354 0.5342 0.3879 0.106 Uiso 0.554(5) 1 calc PR A 2
H43E H 1.0270 0.4979 0.3748 0.106 Uiso 0.554(5) 1 calc PR A 2
H43F H 0.9779 0.4719 0.4409 0.106 Uiso 0.554(5) 1 calc PR A 2
C42B C 0.91699(15) 0.43258(13) 0.34005(13) 0.0325(5) Uani 0.446(5) 1 d PD A 1
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'
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
C2 C1 C6 123.6(2) . .
C1 C2 C3 116.85(19) . .
C1 C2 C28 122.56(19) . .
C3 C2 C28 120.57(19) . .
O5 C3 C4 120.4(2) . .
O5 C3 C2 117.81(19) . .
C4 C3 C2 121.8(2) . .
C3 C4 C5 119.1(2) . .
O6 C5 C6 117.63(19) . .
O6 C5 C4 120.6(2) . .
C6 C5 C4 121.73(19) . .
C5 C6 C1 116.96(19) . .
C5 C6 C7 120.59(18) . .
C1 C6 C7 122.42(19) . .
C8 C7 C6 111.56(17) . .
C8 C7 C29 112.76(18) . .
C6 C7 C29 112.82(17) . .
C13 C8 C9 116.62(19) . .
C13 C8 C7 121.58(18) . .
C9 C8 C7 121.80(19) . .
C10 C9 O7 116.54(19) . .
C10 C9 C8 121.4(2) . .
O7 C9 C8 122.01(19) . .
C11 C10 C9 119.7(2) . .
C10 C11 O8 120.35(19) . .
C10 C11 C12 121.7(2) . .
O8 C11 C12 117.92(19) . .
C46A O12 C46B 17.9(6) . .
C11 C12 C13 116.42(19) . .
C11 C12 C14 120.95(19) . .
C13 C12 C14 122.60(18) . .
C8 C13 C12 124.07(19) . .
C15 C14 C12 110.01(17) . .
C15 C14 C30 112.90(17) . .
C12 C14 C30 113.41(18) . .
C16 C15 C20 117.1(2) . .
C16 C15 C14 121.60(19) . .
C20 C15 C14 121.28(19) . .
O1 C16 C17 116.9(2) . .
O1 C16 C15 122.05(19) . .
C17 C16 C15 121.1(2) . .
C18 C17 C16 120.2(2) . .
O2 C18 C17 116.20(19) . .
O2 C18 C19 122.7(2) . .
C17 C18 C19 121.1(2) . .
C18 C19 C20 116.75(19) . .
C18 C19 C21 122.27(19) . .
C20 C19 C21 120.97(19) . .
C15 C20 C19 123.7(2) . .
C22 C21 C19 111.30(17) . .
C22 C21 C31 112.73(18) . .
C19 C21 C31 112.86(18) . .
C27 C22 C23 116.8(2) . .
C27 C22 C21 123.19(19) . .
C23 C22 C21 119.95(19) . .
O3 C23 C24 121.06(19) . .
O3 C23 C22 117.6(2) . .
C24 C23 C22 121.3(2) . .
C23 C24 C25 119.9(2) . .
O4 C25 C24 116.51(19) . .
O4 C25 C26 122.1(2) . .
C24 C25 C26 121.3(2) . .
C27 C26 C25 116.61(19) . .
C27 C26 C28 121.77(19) . .
C25 C26 C28 121.62(19) . .
C22 C27 C26 124.0(2) . .
C2 C28 C26 111.41(17) . .
C2 C28 C32 112.81(17) . .
C26 C28 C32 112.12(18) . .
O9 C34 C35 108.4(2) . .
O9 C34 C36 105.2(2) . .
C35 C34 C36 112.0(2) . .
O9 C34 C33 109.2(2) . .
C35 C34 C33 110.3(2) . .
C36 C34 C33 111.5(2) . .
O10 C38 C37 108.8(2) . .
O10 C38 C40 104.4(2) . .
C37 C38 C40 110.6(2) . .
O10 C38 C39 108.9(2) . .
C37 C38 C39 111.7(2) . .
C40 C38 C39 112.1(3) . .
C41B C42A O11 112.9(6) . .
C41B C42A C44B 114.0(7) . .
O11 C42A C44B 105.6(5) . .
C41B C42A C43B 108.4(7) . .
O11 C42A C43B 106.1(4) . .
C44B C42A C43B 109.5(7) . .
C45B C46B O12 109.3(8) . .
C45B C46B C47B 111.5(9) . .
O12 C46B C47B 103.8(6) . .
C45B C46B C48B 110.7(6) . .
O12 C46B C48B 110.0(8) . .
C47B C46B C48B 111.3(8) . .
O13 C49 O13 179.998(2) . 3_666
O13 C49 C51 87.3(5) . .
O13 C49 C51 92.7(5) 3_666 .
O13 C49 C51 92.7(5) . 3_666
O13 C49 C51 87.3(5) 3_666 3_666
C51 C49 C51 179.997(2) . 3_666
O13 C49 C50 91.4(5) . 3_666
O13 C49 C50 88.6(5) 3_666 3_666
C51 C49 C50 89.8(4) . 3_666
C51 C49 C50 90.2(4) 3_666 3_666
O13 C49 C50 88.6(5) . .
O13 C49 C50 91.4(5) 3_666 .
C51 C49 C50 90.2(4) . .
C51 C49 C50 89.8(4) 3_666 .
C50 C49 C50 180.000(1) 3_666 .
O12 C46A C47A 114.8(13) . .
O12 C46A C48A 101.5(9) . .
C47A C46A C48A 114.4(13) . .
O12 C46A C45A 106.9(12) . .
C47A C46A C45A 111.7(11) . .
C48A C46A C45A 106.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C16 1.381(3) .
C1 C2 1.395(3) .
C1 C6 1.397(3) .
O2 C18 1.382(3) .
C2 C3 1.397(3) .
C2 C28 1.525(3) .
O3 C23 1.377(3) .
C3 O5 1.382(3) .
C3 C4 1.386(3) .
O4 C25 1.381(3) .
C4 C5 1.394(3) .
C5 O6 1.378(3) .
C5 C6 1.391(3) .
C6 C7 1.530(3) .
O7 C9 1.385(3) .
C7 C8 1.523(3) .
C7 C29 1.530(3) .
O8 C11 1.384(3) .
C8 C13 1.392(3) .
C8 C9 1.396(3) .
O9 C34 1.445(3) .
C9 C10 1.384(3) .
O10 C38 1.449(3) .
C10 C11 1.381(3) .
O11 C42A 1.443(3) .
C11 C12 1.394(3) .
O12 C46A 1.400(19) .
O12 C46B 1.514(13) .
C12 C13 1.396(3) .
C12 C14 1.531(3) .
C14 C15 1.526(3) .
C14 C30 1.539(3) .
C15 C16 1.392(3) .
C15 C20 1.393(3) .
C16 C17 1.388(3) .
C17 C18 1.383(3) .
C18 C19 1.397(3) .
C19 C20 1.399(3) .
C19 C21 1.525(3) .
C21 C22 1.522(3) .
C21 C31 1.536(3) .
C22 C27 1.390(3) .
C22 C23 1.401(3) .
C23 C24 1.378(3) .
C24 C25 1.392(3) .
C25 C26 1.398(3) .
C26 C27 1.393(3) .
C26 C28 1.528(3) .
C28 C32 1.529(3) .
C33 C34 1.513(4) .
C34 C35 1.511(4) .
C34 C36 1.511(4) .
C37 C38 1.505(4) .
C38 C40 1.515(4) .
C38 C39 1.515(4) .
C42A C41B 1.437(14) .
C42A C44B 1.487(11) .
C42A C43B 1.560(9) .
C45A C46A 1.55(2) .
C46B C45B 1.479(13) .
C46B C47B 1.523(12) .
C46B C48B 1.540(11) .
C48A C46A 1.527(10) .
C49 O13 1.486(7) .
C49 O13 1.486(7) 3_666
C49 C51 1.656(10) .
C49 C51 1.656(10) 3_666
C49 C50 1.672(10) 3_666
C49 C50 1.672(10) .
C47A C46A 1.44(2) .
