#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501937.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_4501937
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         'C40 H48 O12.50, 4.5(C4 H10 O)'
_chemical_formula_sum            'C58 H93 O12.5'
_chemical_formula_weight         990.32
_chemical_name_common
;
C-Propylresorcinarene complex with t-butanol
;
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.8970(10)
_cell_angle_beta                 113.0950(10)
_cell_angle_gamma                105.0250(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1886(8)
_cell_length_b                   15.5624(8)
_cell_length_c                   15.9778(14)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.38
_cell_volume                     3069.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      135(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33061
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10789
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+1.5462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                7398
_reflns_number_total             10789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com02
_cod_original_formula_sum        'C58 H93 O12.50'
_cod_database_code               4501937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.94633(13) 0.12687(12) 0.34480(13) 0.0404(4) Uani 1 1 d . . .
C1 C 0.77483(16) 0.15479(14) 0.44923(15) 0.0243(5) Uani 1 1 d . . .
H1 H 0.7040 0.1458 0.4278 0.029 Uiso 1 1 calc R . .
H4O H 0.811(4) 0.633(3) 0.682(3) 0.140(16) Uiso 1 1 d . . .
H8O H 0.897(4) 0.201(3) 0.165(3) 0.140(17) Uiso 1 1 d . . .
H1O H 0.908(4) 0.141(3) 0.283(3) 0.136(16) Uiso 1 1 d . . .
H2O H 1.089(3) 0.247(3) 0.692(3) 0.107(13) Uiso 1 1 d . . .
H7O H 0.753(3) 0.419(3) 0.111(3) 0.127(15) Uiso 1 1 d . . .
H6O H 0.694(3) 0.489(3) 0.210(3) 0.100(12) Uiso 1 1 d . . .
H3O H 1.001(3) 0.331(3) 0.754(3) 0.092(12) Uiso 1 1 d . . .
O2 O 1.01692(12) 0.23951(11) 0.68087(11) 0.0343(4) Uani 1 1 d . . .
C2 C 0.80452(16) 0.13119(14) 0.37703(15) 0.0251(5) Uani 1 1 d . . .
O3 O 0.99490(11) 0.38301(12) 0.79482(11) 0.0333(4) Uani 1 1 d . . .
C3 C 0.90956(17) 0.14696(15) 0.41123(16) 0.0290(5) Uani 1 1 d . . .
O4 O 0.84894(12) 0.61138(10) 0.74181(12) 0.0361(4) Uani 1 1 d . . .
C4 C 0.97946(17) 0.18150(16) 0.51111(17) 0.0315(5) Uani 1 1 d . . .
H4 H 1.0502 0.1901 0.5325 0.038 Uiso 1 1 calc R . .
O5 O 0.75149(12) 0.65439(10) 0.58738(11) 0.0350(4) Uani 1 1 d . . .
H5O H 0.7793 0.7068 0.5841 0.042 Uiso 1 1 calc R . .
C5 C 0.94661(16) 0.20370(15) 0.58029(16) 0.0277(5) Uani 1 1 d . . .
O6 O 0.68231(13) 0.54047(12) 0.25228(12) 0.0370(4) Uani 1 1 d . . .
C6 C 0.84289(15) 0.19069(14) 0.55078(15) 0.0232(4) Uani 1 1 d . . .
O7 O 0.70552(15) 0.39986(12) 0.13869(13) 0.0443(4) Uani 1 1 d . . .
C7 C 0.80755(15) 0.21742(14) 0.62741(15) 0.0234(4) Uani 1 1 d . . .
H7 H 0.8572 0.2136 0.6884 0.028 Uiso 1 1 calc R . .
O8 O 0.85434(13) 0.16835(13) 0.18769(13) 0.0420(4) Uani 1 1 d . . .
C8 C 0.81903(15) 0.32308(14) 0.65739(14) 0.0224(4) Uani 1 1 d . . .
C9 C 0.91062(15) 0.39963(15) 0.73732(15) 0.0245(5) Uani 1 1 d . . .
C10 C 0.91994(16) 0.49467(15) 0.76366(15) 0.0273(5) Uani 1 1 d . . .
H10 H 0.9833 0.5457 0.8178 0.033 Uiso 1 1 calc R . .
C11 C 0.83720(16) 0.51551(14) 0.71139(15) 0.0250(5) Uani 1 1 d . . .
C12 C 0.74373(15) 0.44215(14) 0.63085(14) 0.0216(4) Uani 1 1 d . . .
O13 O 0.9033(6) 0.4257(6) 0.4761(7) 0.150(3) Uani 0.50 1 d P . .
H13O H 0.8825 0.4471 0.5154 0.180 Uiso 0.50 1 calc PR . .
C13 C 0.73874(15) 0.34791(14) 0.60584(14) 0.0215(4) Uani 1 1 d . . .
H13 H 0.6765 0.2972 0.5499 0.026 Uiso 1 1 calc R . .
C14 C 0.65211(15) 0.46505(14) 0.57294(15) 0.0228(4) Uani 1 1 d . . .
H14 H 0.6607 0.5276 0.6193 0.027 Uiso 1 1 calc R . .
C15 C 0.65864(15) 0.48376(14) 0.48616(15) 0.0228(4) Uani 1 1 d . . .
C16 C 0.70914(16) 0.57793(15) 0.49690(16) 0.0266(5) Uani 1 1 d . . .
C17 C 0.71707(16) 0.59545(15) 0.41886(16) 0.0286(5) Uani 1 1 d . . .
H17 H 0.7518 0.6600 0.4275 0.034 Uiso 1 1 calc R . .
C18 C 0.67428(17) 0.51876(15) 0.32840(16) 0.0282(5) Uani 1 1 d . . .
C19 C 0.62192(15) 0.42341(15) 0.31312(15) 0.0243(5) Uani 1 1 d . . .
C20 C 0.61768(15) 0.40907(14) 0.39418(15) 0.0238(4) Uani 1 1 d . . .
H20 H 0.5848 0.3443 0.3861 0.029 Uiso 1 1 calc R . .
C21 C 0.57099(16) 0.33932(15) 0.21258(15) 0.0275(5) Uani 1 1 d . . .
H21 H 0.5573 0.3680 0.1619 0.033 Uiso 1 1 calc R . .
C22 C 0.64639(16) 0.29311(15) 0.20624(15) 0.0264(5) Uani 1 1 d . . .
C23 C 0.71187(18) 0.32561(15) 0.16941(16) 0.0312(5) Uani 1 1 d . . .
C24 C 0.78088(18) 0.28482(16) 0.16353(16) 0.0347(5) Uani 1 1 d . . .
H24 H 0.8249 0.3080 0.1382 0.042 Uiso 1 1 calc R . .
C25 C 0.78592(17) 0.21014(16) 0.19455(16) 0.0311(5) Uani 1 1 d . . .
C26 C 0.72278(16) 0.17526(15) 0.23253(15) 0.0263(5) Uani 1 1 d . . .
C27 C 0.65534(16) 0.21937(14) 0.23816(14) 0.0251(5) Uani 1 1 d . . .
H27 H 0.6129 0.1977 0.2655 0.030 Uiso 1 1 calc R . .
C28 C 0.72746(16) 0.09252(15) 0.26645(15) 0.0274(5) Uani 1 1 d . . .
H28 H 0.7562 0.0558 0.2308 0.033 Uiso 1 1 calc R . .
C29 C 0.69797(16) 0.14508(15) 0.59511(16) 0.0269(5) Uani 1 1 d . . .
H29A H 0.6455 0.1516 0.5389 0.032 Uiso 1 1 calc R . .
H29B H 0.6940 0.0781 0.5711 0.032 Uiso 1 1 calc R . .
C30 C 0.67021(19) 0.15982(18) 0.67784(18) 0.0390(6) Uani 1 1 d . . .
H30A H 0.6781 0.2279 0.7046 0.047 Uiso 1 1 calc R . .
H30B H 0.7201 0.1494 0.7325 0.047 Uiso 1 1 calc R . .
C31 C 0.5593(2) 0.0917(2) 0.6435(2) 0.0636(9) Uani 1 1 d . . .
H31A H 0.5520 0.0242 0.6202 0.095 Uiso 1 1 calc R . .
H31B H 0.5095 0.1013 0.5892 0.095 Uiso 1 1 calc R . .
H31C H 0.5450 0.1056 0.6992 0.095 Uiso 1 1 calc R . .
C32 C 0.54471(16) 0.38867(15) 0.54163(16) 0.0271(5) Uani 1 1 d . . .
H32A H 0.4895 0.4088 0.5058 0.032 Uiso 1 1 calc R . .
H32B H 0.5330 0.3257 0.4948 0.032 Uiso 1 1 calc R . .
C33 C 0.53374(18) 0.37416(17) 0.62852(17) 0.0346(5) Uani 1 1 d . . .
H33A H 0.4607 0.3297 0.6033 0.042 Uiso 1 1 calc R . .
H33B H 0.5798 0.3426 0.6567 0.042 Uiso 1 1 calc R . .
C34 C 0.56119(19) 0.46794(19) 0.71041(18) 0.0408(6) Uani 1 1 d . . .
H34A H 0.5243 0.5050 0.6815 0.061 Uiso 1 1 calc R . .
H34B H 0.6369 0.5066 0.7454 0.061 Uiso 1 1 calc R . .
H34C H 0.5401 0.4530 0.7574 0.061 Uiso 1 1 calc R . .
C35 C 0.46383(17) 0.26511(16) 0.18506(16) 0.0312(5) Uani 1 1 d . . .
H35A H 0.4744 0.2330 0.2321 0.037 Uiso 1 1 calc R . .
H35B H 0.4197 0.3001 0.1925 0.037 Uiso 1 1 calc R . .
C36 C 0.4069(2) 0.18823(19) 0.07999(18) 0.0465(6) Uani 1 1 d . . .
H36A H 0.4485 0.1498 0.0740 0.056 Uiso 1 1 calc R . .
H36B H 0.4014 0.2206 0.0334 0.056 Uiso 1 1 calc R . .
C37 C 0.2982(2) 0.1200(2) 0.0501(2) 0.0731(10) Uani 1 1 d . . .
H37A H 0.2566 0.1576 0.0562 0.110 Uiso 1 1 calc R . .
H37B H 0.3032 0.0851 0.0937 0.110 Uiso 1 1 calc R . .
H37C H 0.2643 0.0732 -0.0190 0.110 Uiso 1 1 calc R . .
C38 C 0.61875(17) 0.01965(15) 0.23548(16) 0.0303(5) Uani 1 1 d . . .
H38A H 0.6268 -0.0301 0.2625 0.036 Uiso 1 1 calc R . .
H38B H 0.5847 0.0542 0.2648 0.036 Uiso 1 1 calc R . .
C39 C 0.54853(19) -0.03066(18) 0.12297(17) 0.0433(6) Uani 1 1 d . . .
H39A H 0.5437 0.0195 0.0959 0.052 Uiso 1 1 calc R . .
H39B H 0.5813 -0.0675 0.0943 0.052 Uiso 1 1 calc R . .
C40 C 0.4397(2) -0.0991(2) 0.0905(2) 0.0712(10) Uani 1 1 d . . .
H40A H 0.4052 -0.0627 0.1158 0.107 Uiso 1 1 calc R . .
H40B H 0.4436 -0.1492 0.1168 0.107 Uiso 1 1 calc R . .
H40C H 0.3993 -0.1300 0.0177 0.107 Uiso 1 1 calc R . .
C57 C 0.9807(8) 0.5852(7) 0.5685(6) 0.173(4) Uani 0.75 1 d P . .
H57A H 1.0391 0.6482 0.5964 0.259 Uiso 0.75 1 calc PR . .
H57B H 0.9765 0.5692 0.6226 0.259 Uiso 0.75 1 calc PR . .
H57C H 0.9152 0.5885 0.5269 0.259 Uiso 0.75 1 calc PR . .
C58 C 1.0000 0.5000 0.5000 0.139(3) Uani 1 2 d S . .
C59 C 0.9326(7) 0.5195(7) 0.3991(6) 0.180(4) Uani 0.75 1 d P . .
H59A H 0.9808 0.5701 0.3931 0.269 Uiso 0.75 1 calc PR . .
H59B H 0.8795 0.5405 0.4063 0.269 Uiso 0.75 1 calc PR . .
H59C H 0.8983 0.4592 0.3393 0.269 Uiso 0.75 1 calc PR . .
O9A O 0.84805(15) 0.82998(12) 0.59898(16) 0.0546(5) Uani 0.538(7) 1 d PD A 2
O10A O 0.78660(14) 0.72472(14) 0.27658(14) 0.0452(5) Uani 0.491(7) 1 d P B 3
O11A O 0.8323(14) 0.4564(12) 0.0658(11) 0.049(4) Uani 0.514(6) 1 d P C 7
O12A O 0.9714(12) 0.2519(8) 0.1087(11) 0.040(2) Uani 0.589(7) 1 d P D 5
C41A C 0.8881(8) 0.9130(6) 0.7562(5) 0.116(4) Uani 0.538(7) 1 d P A 2
H41A H 0.8513 0.8535 0.7599 0.174 Uiso 0.538(7) 1 calc PR A 2
H41B H 0.8890 0.9691 0.8023 0.174 Uiso 0.538(7) 1 calc PR A 2
H41C H 0.9602 0.9208 0.7744 0.174 Uiso 0.538(7) 1 calc PR A 2
C42A C 0.8319(8) 0.9064(7) 0.6504(8) 0.054(3) Uani 0.538(7) 1 d P A 2
C43A C 0.8904(13) 0.9976(8) 0.6479(17) 0.153(10) Uani 0.538(7) 1 d P A 2
H43A H 0.8558 0.9953 0.5806 0.230 Uiso 0.538(7) 1 calc PR A 2
H43B H 0.9623 1.0043 0.6665 0.230 Uiso 0.538(7) 1 calc PR A 2
H43C H 0.8918 1.0534 0.6948 0.230 Uiso 0.538(7) 1 calc PR A 2
C44A C 0.7122(13) 0.8788(10) 0.6033(18) 0.103(7) Uani 0.538(7) 1 d P A 2
H44A H 0.6783 0.8178 0.6064 0.155 Uiso 0.538(7) 1 calc PR A 2
H44B H 0.6835 0.8706 0.5337 0.155 Uiso 0.538(7) 1 calc PR A 2
H44C H 0.6993 0.9305 0.6400 0.155 Uiso 0.538(7) 1 calc PR A 2
C45A C 0.6686(10) 0.7808(8) 0.3010(10) 0.130(5) Uani 0.491(7) 1 d P B 3
H45A H 0.6314 0.7158 0.2947 0.196 Uiso 0.491(7) 1 calc PR B 3
H45B H 0.6185 0.8093 0.2765 0.196 Uiso 0.491(7) 1 calc PR B 3
H45C H 0.7202 0.8221 0.3710 0.196 Uiso 0.491(7) 1 calc PR B 3
C46A C 0.7221(7) 0.7736(7) 0.2425(8) 0.051(2) Uani 0.491(7) 1 d P B 3
C47A C 0.7914(15) 0.8555(15) 0.246(2) 0.276(16) Uani 0.491(7) 1 d P B 3
H47A H 0.8210 0.8349 0.2041 0.415 Uiso 0.491(7) 1 calc PR B 3
H47B H 0.8480 0.8948 0.3150 0.415 Uiso 0.491(7) 1 calc PR B 3
H47C H 0.7539 0.8943 0.2224 0.415 Uiso 0.491(7) 1 calc PR B 3
C48A C 0.6275(9) 0.7029(9) 0.1344(9) 0.116(4) Uani 0.491(7) 1 d P B 3
H48A H 0.5848 0.6457 0.1373 0.174 Uiso 0.491(7) 1 calc PR B 3
H48B H 0.6549 0.6822 0.0901 0.174 Uiso 0.491(7) 1 calc PR B 3
H48C H 0.5844 0.7371 0.1089 0.174 Uiso 0.491(7) 1 calc PR B 3
C49A C 0.7374(5) 0.5410(4) -0.0005(4) 0.0592(19) Uani 0.514(6) 1 d P C 7
H49A H 0.8014 0.6010 0.0409 0.089 Uiso 0.514(6) 1 calc PR C 7
H49B H 0.7008 0.5306 0.0370 0.089 Uiso 0.514(6) 1 calc PR C 7
H49C H 0.6918 0.5466 -0.0605 0.089 Uiso 0.514(6) 1 calc PR C 7
C50A C 0.7654(8) 0.4564(9) -0.0294(8) 0.036(2) Uani 0.514(6) 1 d P C 7
C51A C 0.8290(5) 0.4708(6) -0.0803(5) 0.061(2) Uani 0.514(6) 1 d P C 7
H51A H 0.8898 0.5334 -0.0392 0.091 Uiso 0.514(6) 1 calc PR C 7
H51B H 0.7860 0.4704 -0.1450 0.091 Uiso 0.514(6) 1 calc PR C 7
H51C H 0.8529 0.4182 -0.0900 0.091 Uiso 0.514(6) 1 calc PR C 7
C52A C 0.6746(2) 0.3635(2) -0.09127(19) 0.0536(7) Uani 0.514(6) 1 d P C 7
H52A H 0.6980 0.3114 -0.1067 0.080 Uiso 0.514(6) 1 calc PR C 7
H52B H 0.6284 0.3659 -0.1532 0.080 Uiso 0.514(6) 1 calc PR C 7
H52C H 0.6365 0.3510 -0.0554 0.080 Uiso 0.514(6) 1 calc PR C 7
C53A C 1.0133(9) 0.1172(6) 0.0803(9) 0.155(5) Uani 0.589(7) 1 d P D 5
H53A H 1.0839 0.1602 0.1356 0.233 Uiso 0.589(7) 1 calc PR D 5
H53B H 1.0173 0.0677 0.0313 0.233 Uiso 0.589(7) 1 calc PR D 5
H53C H 0.9709 0.0853 0.1054 0.233 Uiso 0.589(7) 1 calc PR D 5
C54A C 0.9640(13) 0.1755(9) 0.0322(12) 0.072(4) Uani 0.589(7) 1 d P D 5
C55A C 1.0300(6) 0.2266(5) -0.0072(5) 0.083(2) Uiso 0.589(7) 1 d P D 5
H55D H 0.9968 0.2645 -0.0387 0.124 Uiso 0.589(7) 1 calc PR D 5
H55E H 1.0346 0.1778 -0.0562 0.124 Uiso 0.589(7) 1 calc PR D 5
H55F H 1.1004 0.2702 0.0481 0.124 Uiso 0.589(7) 1 calc PR D 5
C56A C 0.8635(10) 0.1055(8) -0.0443(9) 0.085(4) Uani 0.589(7) 1 d P D 5
H56A H 0.8249 0.1372 -0.0810 0.128 Uiso 0.589(7) 1 calc PR D 5
H56B H 0.8253 0.0753 -0.0150 0.128 Uiso 0.589(7) 1 calc PR D 5
H56C H 0.8706 0.0555 -0.0898 0.128 Uiso 0.589(7) 1 calc PR D 5
O9B O 0.84805(15) 0.82998(12) 0.59898(16) 0.0546(5) Uani 0.462(7) 1 d PD A 1
O10B O 0.78660(14) 0.72472(14) 0.27658(14) 0.0452(5) Uani 0.509(7) 1 d P B 4
O11B O 0.8171(13) 0.4578(10) 0.0667(11) 0.045(4) Uani 0.486(6) 1 d P C 8
O12B O 0.9636(16) 0.2275(12) 0.1128(15) 0.039(3) Uani 0.411(7) 1 d P D 6
C41B C 0.7255(17) 0.8777(13) 0.6259(19) 0.085(6) Uani 0.462(7) 1 d P A 1
H41D H 0.6749 0.8117 0.5774 0.127 Uiso 0.462(7) 1 calc PR A 1
H41E H 0.6913 0.9229 0.6199 0.127 Uiso 0.462(7) 1 calc PR A 1
H41F H 0.7517 0.8794 0.6932 0.127 Uiso 0.462(7) 1 calc PR A 1
C42B C 0.8175(9) 0.9076(8) 0.6056(7) 0.040(2) Uani 0.462(7) 1 d P A 1
C43B C 0.7929(11) 0.9116(8) 0.5086(7) 0.130(5) Uani 0.462(7) 1 d P A 1
H43D H 0.7450 0.8467 0.4557 0.195 Uiso 0.462(7) 1 calc PR A 1
H43E H 0.8576 0.9333 0.5052 0.195 Uiso 0.462(7) 1 calc PR A 1
H43F H 0.7598 0.9573 0.5001 0.195 Uiso 0.462(7) 1 calc PR A 1
C44B C 0.8869(10) 1.0032(11) 0.6796(13) 0.087(5) Uani 0.462(7) 1 d P A 1
H44D H 0.9053 1.0032 0.7456 0.130 Uiso 0.462(7) 1 calc PR A 1
H44E H 0.8527 1.0479 0.6695 0.130 Uiso 0.462(7) 1 calc PR A 1
H44F H 0.9506 1.0242 0.6745 0.130 Uiso 0.462(7) 1 calc PR A 1
C45B C 0.6224(5) 0.7360(5) 0.1958(7) 0.062(2) Uani 0.509(7) 1 d P B 4
H45D H 0.6337 0.7825 0.2574 0.093 Uiso 0.509(7) 1 calc PR B 4
H45E H 0.5874 0.6696 0.1878 0.093 Uiso 0.509(7) 1 calc PR B 4
H45F H 0.5786 0.7471 0.1391 0.093 Uiso 0.509(7) 1 calc PR B 4
C46B C 0.7292(6) 0.7498(5) 0.2007(6) 0.0415(18) Uani 0.509(7) 1 d P B 4
C47B C 0.7229(6) 0.6808(5) 0.1081(4) 0.079(3) Uani 0.509(7) 1 d P B 4
H47D H 0.7937 0.6942 0.1177 0.118 Uiso 0.509(7) 1 calc PR B 4
H47E H 0.6815 0.6911 0.0497 0.118 Uiso 0.509(7) 1 calc PR B 4
H47F H 0.6895 0.6133 0.0980 0.118 Uiso 0.509(7) 1 calc PR B 4
C48B C 0.7827(7) 0.8548(6) 0.2218(5) 0.048(2) Uani 0.509(7) 1 d P B 4
H48D H 0.7858 0.8962 0.2815 0.072 Uiso 0.509(7) 1 calc PR B 4
H48E H 0.7432 0.8683 0.1651 0.072 Uiso 0.509(7) 1 calc PR B 4
H48F H 0.8538 0.8683 0.2325 0.072 Uiso 0.509(7) 1 calc PR B 4
C49B C 0.8076(6) 0.5251(5) -0.0579(5) 0.0573(19) Uani 0.486(6) 1 d P C 8
H49D H 0.7626 0.5559 -0.0457 0.086 Uiso 0.486(6) 1 calc PR C 8
H49E H 0.7889 0.5051 -0.1281 0.086 Uiso 0.486(6) 1 calc PR C 8
H49F H 0.8809 0.5715 -0.0162 0.086 Uiso 0.486(6) 1 calc PR C 8
C50B C 0.7924(8) 0.4367(9) -0.0330(9) 0.035(2) Uani 0.486(6) 1 d P C 8
C51B C 0.8616(5) 0.3877(5) -0.0499(5) 0.063(2) Uani 0.486(6) 1 d P C 8
H51D H 0.8501 0.3306 -0.0337 0.095 Uiso 0.486(6) 1 calc PR C 8
H51E H 0.9352 0.4334 -0.0072 0.095 Uiso 0.486(6) 1 calc PR C 8
H51F H 0.8444 0.3673 -0.1198 0.095 Uiso 0.486(6) 1 calc PR C 8
C52B C 0.6746(2) 0.3635(2) -0.09127(19) 0.0536(7) Uani 0.486(6) 1 d P C 8
H52D H 0.6675 0.3091 -0.0707 0.080 Uiso 0.486(6) 1 calc PR C 8
H52E H 0.6503 0.3389 -0.1628 0.080 Uiso 0.486(6) 1 calc PR C 8
H52F H 0.6325 0.3969 -0.0767 0.080 Uiso 0.486(6) 1 calc PR C 8
C53B C 0.9313(8) 0.2715(6) -0.0264(6) 0.089(4) Uani 0.411(7) 1 d P D 6
H53D H 0.9954 0.3302 0.0036 0.133 Uiso 0.411(7) 1 calc PR D 6
H53E H 0.8801 0.2883 -0.0108 0.133 Uiso 0.411(7) 1 calc PR D 6
H53F H 0.9022 0.2431 -0.0986 0.133 Uiso 0.411(7) 1 calc PR D 6
C54B C 0.9565(11) 0.1988(10) 0.0149(11) 0.029(2) Uani 0.411(7) 1 d P D 6
C55B C 1.0532(6) 0.1951(6) 0.0159(6) 0.055(2) Uiso 0.411(7) 1 d P D 6
H55A H 1.1089 0.2609 0.0519 0.083 Uiso 0.411(7) 1 calc PR D 6
H55B H 1.0400 0.1687 -0.0526 0.083 Uiso 0.411(7) 1 calc PR D 6
H55C H 1.0748 0.1534 0.0490 0.083 Uiso 0.411(7) 1 calc PR D 6
C56B C 0.8454(19) 0.1252(18) -0.0459(10) 0.163(13) Uani 0.411(7) 1 d P D 6
H56D H 0.8012 0.1509 -0.0255 0.245 Uiso 0.411(7) 1 calc PR D 6
H56E H 0.8412 0.0652 -0.0355 0.245 Uiso 0.411(7) 1 calc PR D 6
H56F H 0.8210 0.1114 -0.1165 0.245 Uiso 0.411(7) 1 calc PR D 6
H9O H 0.9237(13) 0.850(3) 0.620(3) 0.130(16) Uiso 0.538(7) 1 d PD A 2
H10O H 0.753(3) 0.669(2) 0.270(2) 0.073(11) Uiso 0.491(7) 1 d P B 3
H11O H 0.875(4) 0.503(3) 0.105(3) 0.11(2) Uiso 0.514(6) 1 d P C 7
H12O H 1.031(4) 0.287(4) 0.155(4) 0.16(2) Uiso 0.589(7) 1 d P D 5
H9X H 0.9237(13) 0.850(3) 0.620(3) 0.130(16) Uiso 0.462(7) 1 d PD A 1
H10X H 0.753(3) 0.669(2) 0.270(2) 0.073(11) Uiso 0.509(7) 1 d P B 4
H11X H 0.875(4) 0.503(3) 0.105(3) 0.11(2) Uiso 0.486(6) 1 d P C 8
H12X H 1.031(4) 0.287(4) 0.155(4) 0.16(2) Uiso 0.411(7) 1 d P D 6
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
C6 C1 C2 123.79(19) . .
C1 C2 C3 116.60(19) . .
C1 C2 C28 122.08(18) . .
C3 C2 C28 121.30(18) . .
C4 C3 O1 117.91(19) . .
C4 C3 C2 121.53(19) . .
O1 C3 C2 120.6(2) . .
C3 C4 C5 119.96(19) . .
C4 C5 O2 120.15(19) . .
C4 C5 C6 121.2(2) . .
O2 C5 C6 118.68(19) . .
C1 C6 C5 116.92(19) . .
C1 C6 C7 122.06(18) . .
C5 C6 C7 121.00(18) . .
C6 C7 C8 110.93(16) . .
C6 C7 C29 113.00(17) . .
C8 C7 C29 113.12(16) . .
C13 C8 C9 116.45(18) . .
C13 C8 C7 121.62(18) . .
C9 C8 C7 121.93(18) . .
C10 C9 O3 117.34(18) . .
C10 C9 C8 121.36(19) . .
O3 C9 C8 121.28(18) . .
C11 C10 C9 120.06(19) . .
C10 C11 O4 118.16(18) . .
C10 C11 C12 121.21(18) . .
O4 C11 C12 120.62(18) . .
C13 C12 C11 116.67(18) . .
C13 C12 C14 122.04(17) . .
C11 C12 C14 121.29(17) . .
C12 C13 C8 124.21(18) . .
C15 C14 C12 110.63(16) . .
C15 C14 C32 112.95(16) . .
C12 C14 C32 113.25(16) . .
C20 C15 C16 116.87(19) . .
C20 C15 C14 122.28(18) . .
C16 C15 C14 120.83(18) . .
O5 C16 C17 120.00(18) . .
O5 C16 C15 118.77(19) . .
C17 C16 C15 121.22(19) . .
C18 C17 C16 119.78(19) . .
C17 C18 O6 117.46(18) . .
C17 C18 C19 121.45(19) . .
O6 C18 C19 121.06(19) . .
C20 C19 C18 116.74(19) . .
C20 C19 C21 121.62(18) . .
C18 C19 C21 121.64(18) . .
C15 C20 C19 123.90(19) . .
C19 C21 C22 110.80(17) . .
C19 C21 C35 112.81(17) . .
C22 C21 C35 113.27(17) . .
C27 C22 C23 116.9(2) . .
C27 C22 C21 122.54(18) . .
C23 C22 C21 120.53(19) . .
O7 C23 C24 120.78(19) . .
O7 C23 C22 118.0(2) . .
C24 C23 C22 121.3(2) . .
C23 C24 C25 119.9(2) . .
C24 C25 O8 120.01(19) . .
C24 C25 C26 121.2(2) . .
O8 C25 C26 118.8(2) . .
C27 C26 C25 116.8(2) . .
C27 C26 C28 121.61(18) . .
C25 C26 C28 121.55(19) . .
C22 C27 C26 123.82(19) . .
C2 C28 C26 111.39(16) . .
C2 C28 C38 113.29(17) . .
C26 C28 C38 112.65(18) . .
C30 C29 C7 113.42(18) . .
C29 C30 C31 113.0(2) . .
C33 C32 C14 113.82(18) . .
C34 C33 C32 113.43(19) . .
C36 C35 C21 112.92(19) . .
C35 C36 C37 113.0(2) . .
C39 C38 C28 112.49(18) . .
C40 C39 C38 113.7(2) . .
O13 C58 O13 179.998(2) 2_766 .
O13 C58 C57 88.6(5) 2_766 .
O13 C58 C57 91.4(5) . .
O13 C58 C57 91.4(5) 2_766 2_766
O13 C58 C57 88.6(5) . 2_766
C57 C58 C57 179.998(3) . 2_766
O13 C58 C59 91.1(5) 2_766 .
O13 C58 C59 88.9(5) . .
C57 C58 C59 89.4(4) . .
C57 C58 C59 90.6(4) 2_766 .
O13 C58 C59 88.9(5) 2_766 2_766
O13 C58 C59 91.1(5) . 2_766
C57 C58 C59 90.6(4) . 2_766
C57 C58 C59 89.4(4) 2_766 2_766
C59 C58 C59 180.0(6) . 2_766
O9A C42A C43A 108.9(10) . .
O9A C42A C41A 100.6(7) . .
C43A C42A C41A 107.8(12) . .
O9A C42A C44A 108.3(9) . .
C43A C42A C44A 113.6(12) . .
C41A C42A C44A 116.6(12) . .
C47A C46A O10A 102.7(8) . .
C47A C46A C45A 122.4(13) . .
O10A C46A C45A 106.2(6) . .
C47A C46A C48A 114.3(13) . .
O10A C46A C48A 108.9(8) . .
C45A C46A C48A 101.7(9) . .
C52A C50A O11A 110.3(10) . .
C52A C50A C51A 109.3(8) . .
O11A C50A C51A 107.5(11) . .
C52A C50A C49A 113.4(6) . .
O11A C50A C49A 103.7(11) . .
C51A C50A C49A 112.4(9) . .
O12A C54A C56A 118.6(13) . .
O12A C54A C53A 106.6(12) . .
C56A C54A C53A 103.4(10) . .
O12A C54A C55A 104.7(9) . .
C56A C54A C55A 113.1(11) . .
C53A C54A C55A 110.2(11) . .
C44B C42B C43B 107.3(12) . .
C44B C42B C41B 105.5(13) . .
C43B C42B C41B 117.0(14) . .
C48B C46B C47B 111.9(7) . .
C48B C46B C45B 106.8(7) . .
C47B C46B C45B 114.9(7) . .
O11B C50B C51B 105.9(12) . .
O11B C50B C49B 113.9(10) . .
C51B C50B C49B 111.0(8) . .
O12B C54B C55B 114.3(13) . .
O12B C54B C56B 98.8(12) . .
C55B C54B C56B 131.1(15) . .
O12B C54B C53B 107.7(13) . .
C55B C54B C53B 108.5(10) . .
C56B C54B C53B 93.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.386(3) .
C1 C6 1.390(3) .
C1 C2 1.395(3) .
O2 C5 1.385(3) .
C2 C3 1.396(3) .
C2 C28 1.523(3) .
O3 C9 1.386(2) .
C3 C4 1.377(3) .
O4 C11 1.384(2) .
C4 C5 1.384(3) .
O5 C16 1.382(2) .
C5 C6 1.396(3) .
O6 C18 1.384(3) .
C6 C7 1.527(3) .
O7 C23 1.378(3) .
C7 C8 1.531(3) .
C7 C29 1.536(3) .
O8 C25 1.385(3) .
C8 C13 1.391(3) .
C8 C9 1.396(3) .
C9 C10 1.382(3) .
C10 C11 1.382(3) .
C11 C12 1.395(3) .
C12 C13 1.391(3) .
C12 C14 1.528(3) .
O13 C58 1.447(6) .
C14 C15 1.522(3) .
C14 C32 1.540(3) .
C15 C20 1.388(3) .
C15 C16 1.396(3) .
C16 C17 1.385(3) .
C17 C18 1.382(3) .
C18 C19 1.394(3) .
C19 C20 1.392(3) .
C19 C21 1.520(3) .
C21 C22 1.523(3) .
C21 C35 1.542(3) .
C22 C27 1.387(3) .
C22 C23 1.394(3) .
C23 C24 1.379(3) .
C24 C25 1.384(3) .
C25 C26 1.392(3) .
C26 C27 1.391(3) .
C26 C28 1.527(3) .
C28 C38 1.535(3) .
C29 C30 1.519(3) .
C30 C31 1.521(3) .
C32 C33 1.526(3) .
C33 C34 1.514(3) .
C35 C36 1.513(3) .
C36 C37 1.515(4) .
C38 C39 1.524(3) .
C39 C40 1.506(4) .
C57 C58 1.657(9) .
C58 O13 1.447(6) 2_766
C58 C57 1.657(9) 2_766
C58 C59 1.691(8) .
C58 C59 1.691(8) 2_766
O9A C42A 1.399(10) .
O10A C46A 1.420(8) .
O11A C50A 1.461(18) .
O12A C54A 1.41(2) .
C41A C42A 1.526(13) .
C42A C43A 1.487(17) .
C42A C44A 1.55(2) .
C45A C46A 1.460(11) .
C46A C47A 1.397(19) .
C46A C48A 1.586(16) .
C49A C50A 1.503(11) .
C50A C52A 1.460(12) .
C50A C51A 1.496(12) .
C53A C54A 1.495(15) .
C54A C56A 1.41(2) .
C54A C55A 1.541(14) .
O11B C50B 1.41(2) .
O12B C54B 1.46(3) .
C41B C42B 1.540(19) .
C42B C44B 1.424(19) .
C42B C43B 1.467(12) .
C45B C46B 1.547(11) .
C46B C48B 1.503(11) .
C46B C47B 1.540(10) .
C49B C50B 1.515(14) .
C50B C51B 1.514(10) .
C53B C54B 1.506(15) .
C54B C55B 1.479(17) .
C54B C56B 1.50(3) .
