#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501938.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_4501938
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         'C44 H56 O8, 4.5(C4 H10 O)'
_chemical_formula_sum            'C62 H101 O12.5'
_chemical_formula_weight         1046.43
_chemical_name_common
;
Complex between C-Butylresorcinarene and t-butanol
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_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                113.402(2)
_cell_angle_beta                 106.967(2)
_cell_angle_gamma                103.345(2)
_cell_formula_units_Z            2
_cell_length_a                   15.352(2)
_cell_length_b                   15.722(2)
_cell_length_c                   16.276(2)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.33
_cell_volume                     3168.0(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.1459
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34379
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         12894
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0623
_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)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                6054
_reflns_number_total             12894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3167.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H101 O12.50'
_cod_database_code               4501938
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
O4 O 0.88342(15) 1.29913(15) 0.98761(14) 0.0215(5) Uani 1 1 d .
O5 O 0.74496(15) 1.18594(15) 1.01044(15) 0.0251(5) Uani 1 1 d D
O2 O 1.15279(16) 1.08210(15) 0.75653(16) 0.0230(5) Uani 1 1 d .
O1 O 1.04012(15) 0.74395(15) 0.69335(15) 0.0237(5) Uani 1 1 d .
O8 O 0.90341(15) 0.63799(15) 0.72140(16) 0.0238(5) Uani 1 1 d .
O7 O 0.66718(15) 0.68522(15) 0.85538(15) 0.0230(5) Uani 1 1 d .
O3 O 1.11137(14) 1.23972(16) 0.85288(15) 0.0237(5) Uani 1 1 d .
O6 O 0.63145(15) 0.84831(16) 0.94578(14) 0.0244(5) Uani 1 1 d .
O11 O 0.74352(16) 0.60786(16) 0.96335(17) 0.0236(5) Uani 1 1 d .
O10 O 0.67617(16) 0.91300(17) 1.14145(18) 0.0303(6) Uani 1 1 d .
C7 C 0.9586(2) 1.0689(2) 0.66254(19) 0.0162(6) Uani 1 1 d .
H7 H 1.0210 1.1153 0.6702 0.019 Uiso 1 1 calc R
C10 C 0.9948(2) 1.2639(2) 0.9174(2) 0.0181(7) Uani 1 1 d .
H10 H 1.0477 1.3188 0.9774 0.022 Uiso 1 1 calc R
C24 C 0.7863(2) 0.6616(2) 0.7902(2) 0.0191(7) Uani 1 1 d .
H24 H 0.8121 0.6373 0.8328 0.023 Uiso 1 1 calc R
C14 C 0.71277(19) 1.1292(2) 0.8109(2) 0.0166(7) Uani 1 1 d .
H14 H 0.7101 1.1918 0.8583 0.020 Uiso 1 1 calc R
C27 C 0.71284(19) 0.73383(19) 0.66852(19) 0.0158(6) Uani 1 1 d .
H27 H 0.6884 0.7602 0.6276 0.019 Uiso 1 1 calc R
C28 C 0.83164(19) 0.7056(2) 0.58854(19) 0.0168(7) Uani 1 1 d .
H28 H 0.8591 0.6523 0.5742 0.020 Uiso 1 1 calc R
C17 C 0.6891(2) 1.0157(2) 0.9759(2) 0.0204(7) Uani 1 1 d .
H17 H 0.7037 1.0388 1.0438 0.025 Uiso 1 1 calc R
C19 C 0.62797(19) 0.8770(2) 0.8090(2) 0.0156(6) Uani 1 1 d .
C6 C 0.97979(19) 0.9811(2) 0.66920(19) 0.0152(6) Uani 1 1 d .
C21 C 0.58589(19) 0.7646(2) 0.73664(19) 0.0163(6) Uani 1 1 d .
H21 H 0.5510 0.7304 0.7651 0.020 Uiso 1 1 calc R
C12 C 0.8188(2) 1.1582(2) 0.8212(2) 0.0155(6) Uani 1 1 d .
C8 C 0.93770(19) 1.1290(2) 0.74960(19) 0.0147(6) Uani 1 1 d .
C13 C 0.8424(2) 1.1050(2) 0.7449(2) 0.0165(6) Uani 1 1 d .
H13 H 0.7899 1.0485 0.6857 0.020 Uiso 1 1 calc R
C20 C 0.64945(19) 0.9491(2) 0.7804(2) 0.0166(7) Uani 1 1 d .
H20 H 0.6364 0.9262 0.7129 0.020 Uiso 1 1 calc R
C22 C 0.66954(19) 0.72860(19) 0.7318(2) 0.0158(6) Uani 1 1 d .
C11 C 0.8984(2) 1.2387(2) 0.9080(2) 0.0165(6) Uani 1 1 d .
C15 C 0.68884(19) 1.0528(2) 0.8452(2) 0.0154(6) Uani 1 1 d .
C2 C 0.91867(19) 0.8059(2) 0.63459(19) 0.0151(6) Uani 1 1 d .
C1 C 0.9036(2) 0.8884(2) 0.63045(19) 0.0159(6) Uani 1 1 d .
H1 H 0.8373 0.8810 0.5993 0.019 Uiso 1 1 calc R
C9 C 1.0137(2) 1.2092(2) 0.8395(2) 0.0175(7) Uani 1 1 d .
C4 C 1.0945(2) 0.9117(2) 0.7246(2) 0.0194(7) Uani 1 1 d .
H4 H 1.1606 0.9198 0.7576 0.023 Uiso 1 1 calc R
C5 C 1.0757(2) 0.9908(2) 0.7170(2) 0.0173(7) Uani 1 1 d .
C37 C 0.5081(2) 0.7320(2) 0.63406(19) 0.0188(7) Uani 1 1 d .
H37A H 0.5407 0.7593 0.6004 0.023 Uiso 1 1 calc R
H37B H 0.4581 0.7608 0.6420 0.023 Uiso 1 1 calc R
C29 C 0.8781(2) 1.0361(2) 0.5615(2) 0.0205(7) Uani 1 1 d .
H29A H 0.8951 0.9951 0.5091 0.025 Uiso 1 1 calc R
H29B H 0.8145 0.9922 0.5529 0.025 Uiso 1 1 calc R
C23 C 0.7086(2) 0.6912(2) 0.79186(19) 0.0164(7) Uani 1 1 d .
C26 C 0.7896(2) 0.70271(19) 0.6618(2) 0.0157(6) Uani 1 1 d .
C3 C 1.0164(2) 0.8204(2) 0.6840(2) 0.0176(7) Uani 1 1 d .
C18 C 0.6496(2) 0.9132(2) 0.9089(2) 0.0181(7) Uani 1 1 d .
C25 C 0.8265(2) 0.6679(2) 0.7254(2) 0.0179(7) Uani 1 1 d .
C38 C 0.4560(2) 0.6169(2) 0.5694(2) 0.0247(7) Uani 1 1 d .
H38A H 0.5068 0.5880 0.5685 0.030 Uiso 1 1 calc R
H38B H 0.4175 0.5908 0.5997 0.030 Uiso 1 1 calc R
C50 C 0.5975(2) 0.9291(2) 1.1697(2) 0.0232(7) Uani 1 1 d .
C33 C 0.6356(2) 1.0966(2) 0.7076(2) 0.0181(7) Uani 1 1 d .
H33A H 0.6384 1.0369 0.6574 0.022 Uiso 1 1 calc R
H33B H 0.5685 1.0765 0.7054 0.022 Uiso 1 1 calc R
C41 C 0.7512(2) 0.6776(2) 0.48915(19) 0.0201(7) Uani 1 1 d .
H41A H 0.6945 0.6159 0.4670 0.024 Uiso 1 1 calc R
H41B H 0.7273 0.7327 0.4989 0.024 Uiso 1 1 calc R
C30 C 0.8631(2) 1.1220(2) 0.5462(2) 0.0214(7) Uani 1 1 d .
H30A H 0.8059 1.0929 0.4816 0.026 Uiso 1 1 calc R
H30B H 0.8461 1.1630 0.5985 0.026 Uiso 1 1 calc R
C16 C 0.7072(2) 1.0839(2) 0.9437(2) 0.0176(7) Uani 1 1 d .
C34 C 0.6522(2) 1.1800(2) 0.6811(2) 0.0229(7) Uani 1 1 d .
H34A H 0.7182 1.1977 0.6807 0.027 Uiso 1 1 calc R
H34B H 0.6530 1.2406 0.7335 0.027 Uiso 1 1 calc R
C31 C 0.9521(2) 1.1910(2) 0.5482(2) 0.0267(8) Uani 1 1 d .
H31A H 0.9761 1.1495 0.5035 0.032 Uiso 1 1 calc R
H31B H 1.0062 1.2294 0.6162 0.032 Uiso 1 1 calc R
C54 C 0.6690(2) 0.5463(2) 0.9765(2) 0.0246(7) Uani 1 1 d .
C42 C 0.7871(2) 0.6595(2) 0.4084(2) 0.0278(8) Uani 1 1 d .
H42A H 0.8041 0.5997 0.3938 0.033 Uiso 1 1 calc R
H42B H 0.8485 0.7183 0.4338 0.033 Uiso 1 1 calc R
C39 C 0.3864(2) 0.5810(2) 0.4628(2) 0.0312(8) Uani 1 1 d .
H39A H 0.3424 0.5092 0.4313 0.037 Uiso 1 1 calc R
H39B H 0.3442 0.6201 0.4639 0.037 Uiso 1 1 calc R
C51 C 0.5165(2) 0.8270(2) 1.1276(2) 0.0322(8) Uani 1 1 d .
H51A H 0.4925 0.7895 1.0554 0.048 Uiso 1 1 calc R
H51B H 0.4616 0.8364 1.1439 0.048 Uiso 1 1 calc R
H51C H 0.5431 0.7891 1.1562 0.048 Uiso 1 1 calc R
C32 C 0.9277(2) 1.2649(2) 0.5162(2) 0.0332(8) Uani 1 1 d .
H32A H 0.9036 1.3059 0.5600 0.050 Uiso 1 1 calc R
H32B H 0.8764 1.2273 0.4478 0.050 Uiso 1 1 calc R
H32C H 0.9875 1.3089 0.5203 0.050 Uiso 1 1 calc R
C40 C 0.4403(2) 0.5920(2) 0.4000(2) 0.0322(8) Uani 1 1 d .
H40A H 0.4813 0.5524 0.3974 0.048 Uiso 1 1 calc R
H40B H 0.4826 0.6632 0.4296 0.048 Uiso 1 1 calc R
H40C H 0.3916 0.5675 0.3327 0.048 Uiso 1 1 calc R
C36 C 0.4728(2) 1.1432(2) 0.5785(2) 0.0354(9) Uani 1 1 d .
H36A H 0.4789 1.2046 0.6334 0.053 Uiso 1 1 calc R
H36B H 0.4448 1.0849 0.5852 0.053 Uiso 1 1 calc R
H36C H 0.4290 1.1339 0.5154 0.053 Uiso 1 1 calc R
C35 C 0.5745(2) 1.1529(2) 0.5810(2) 0.0271(8) Uani 1 1 d .
H35A H 0.5978 1.2055 0.5645 0.032 Uiso 1 1 calc R
H35B H 0.5683 1.0883 0.5294 0.032 Uiso 1 1 calc R
C56 C 0.5940(2) 0.4630(2) 0.8730(2) 0.0376(9) Uani 1 1 d .
H56A H 0.5635 0.4925 0.8357 0.056 Uiso 1 1 calc R
H56B H 0.5426 0.4169 0.8772 0.056 Uiso 1 1 calc R
H56C H 0.6274 0.4257 0.8390 0.056 Uiso 1 1 calc R
O12 O 0.95704(16) 0.56586(15) 0.83695(17) 0.0283(5) Uani 1 1 d D
C58 C 0.9131(2) 0.4590(2) 0.8032(2) 0.0202(7) Uani 1 1 d .
C59 C 0.9913(2) 0.4160(2) 0.7993(2) 0.0301(8) Uani 1 1 d .
H59A H 1.0162 0.4255 0.7533 0.045 Uiso 1 1 calc R
H59B H 0.9622 0.3438 0.7766 0.045 Uiso 1 1 calc R
H59C H 1.0461 0.4507 0.8656 0.045 Uiso 1 1 calc R
C57 C 0.8717(2) 0.4460(2) 0.8734(2) 0.0283(8) Uani 1 1 d .
H57A H 0.9258 0.4788 0.9399 0.042 Uiso 1 1 calc R
H57B H 0.8395 0.3739 0.8498 0.042 Uiso 1 1 calc R
H57C H 0.8231 0.4768 0.8758 0.042 Uiso 1 1 calc R
C60 C 0.8296(2) 0.4135(2) 0.7012(2) 0.0272(8) Uani 1 1 d .
H60A H 0.7801 0.4424 0.7069 0.041 Uiso 1 1 calc R
H60B H 0.7985 0.3402 0.6724 0.041 Uiso 1 1 calc R
H60C H 0.8564 0.4283 0.6584 0.041 Uiso 1 1 calc R
O9 O 0.77218(18) 1.23272(16) 1.19570(17) 0.0285(6) Uani 1 1 d .
C46 C 0.7586(2) 1.3253(2) 1.2451(2) 0.0270(8) Uani 1 1 d .
C43 C 0.7123(2) 0.6427(2) 0.3124(2) 0.0366(9) Uani 1 1 d .
H43A H 0.7328 0.6132 0.2588 0.044 Uiso 1 1 calc R
H43B H 0.6468 0.5935 0.2939 0.044 Uiso 1 1 calc R
C47 C 0.7757(3) 1.3482(3) 1.3495(2) 0.0434(10) Uani 1 1 d .
H47A H 0.7311 1.2905 1.3469 0.065 Uiso 1 1 calc R
H47B H 0.7625 1.4080 1.3820 0.065 Uiso 1 1 calc R
H47C H 0.8446 1.3610 1.3871 0.065 Uiso 1 1 calc R
C55 C 0.7190(2) 0.5045(2) 1.0373(2) 0.0407(9) Uani 1 1 d .
H55A H 0.7489 0.4631 1.0018 0.061 Uiso 1 1 calc R
H55B H 0.6697 0.4630 1.0476 0.061 Uiso 1 1 calc R
H55C H 0.7707 0.5604 1.1016 0.061 Uiso 1 1 calc R
C53 C 0.6233(2) 0.6124(2) 1.0302(2) 0.0412(9) Uani 1 1 d .
H53A H 0.6749 0.6679 1.0948 0.062 Uiso 1 1 calc R
H53B H 0.5724 0.5720 1.0398 0.062 Uiso 1 1 calc R
H53C H 0.5930 0.6400 0.9905 0.062 Uiso 1 1 calc R
C44 C 0.7023(3) 0.7389(3) 0.3199(2) 0.0483(10) Uani 1 1 d .
H44A H 0.7646 0.7847 0.3297 0.072 Uiso 1 1 calc R
H44B H 0.6873 0.7715 0.3762 0.072 Uiso 1 1 calc R
H44C H 0.6486 0.7228 0.2587 0.072 Uiso 1 1 calc R
C48 C 0.6523(3) 1.3038(3) 1.1849(3) 0.0570(12) Uani 1 1 d .
H48A H 0.6411 1.2837 1.1162 0.086 Uiso 1 1 calc R
H48B H 0.6392 1.3646 1.2132 0.086 Uiso 1 1 calc R
H48C H 0.6076 1.2491 1.1862 0.086 Uiso 1 1 calc R
C45 C 0.8306(3) 1.4090(2) 1.2446(3) 0.0506(11) Uani 1 1 d .
H45A H 0.8987 1.4191 1.2817 0.076 Uiso 1 1 calc R
H45B H 0.8210 1.4716 1.2758 0.076 Uiso 1 1 calc R
H45C H 0.8187 1.3905 1.1761 0.076 Uiso 1 1 calc R
O13 O 0.9253(6) 0.9782(8) 0.9054(6) 0.134(3) Uani 0.50 1 d P
H13O H 0.9442 0.9560 0.8606 0.161 Uiso 0.50 1 calc PR
C62 C 1.0000 1.0000 1.0000 0.135(4) Uani 1 2 d S
C61 C 1.0272(6) 0.9006(7) 0.9444(7) 0.143(3) Uani 0.75 1 d P
H61A H 0.9857 0.8643 0.8728 0.214 Uiso 0.75 1 calc PR
H61B H 1.0145 0.8552 0.9709 0.214 Uiso 0.75 1 calc PR
H61C H 1.0972 0.9244 0.9573 0.214 Uiso 0.75 1 calc PR
C63 C 0.9165(7) 0.9340(6) 1.0129(8) 0.170(4) Uani 0.75 1 d P
H63A H 0.8528 0.9060 0.9558 0.254 Uiso 0.75 1 calc PR
H63B H 0.9120 0.9760 1.0736 0.254 Uiso 0.75 1 calc PR
H63C H 0.9327 0.8787 1.0174 0.254 Uiso 0.75 1 calc PR
C49 C 0.5593(2) 0.9925(2) 1.1314(3) 0.0382(9) Uani 1 1 d .
H49A H 0.6139 1.0570 1.1586 0.057 Uiso 1 1 calc R
H49B H 0.5074 1.0049 1.1518 0.057 Uiso 1 1 calc R
H49C H 0.5320 0.9567 1.0589 0.057 Uiso 1 1 calc R
C52 C 0.6461(2) 0.9842(2) 1.2818(2) 0.0388(9) Uani 1 1 d .
H52A H 0.6732 0.9428 1.3046 0.058 Uiso 1 1 calc R
H52B H 0.5967 0.9968 1.3067 0.058 Uiso 1 1 calc R
H52C H 0.6997 1.0486 1.3069 0.058 Uiso 1 1 calc R
H5O H 0.755(3) 1.202(3) 1.0741(17) 0.110(18) Uiso 1 1 d D
H3O H 1.126(3) 1.184(3) 0.819(3) 0.084(15) Uiso 1 1 d .
H10O H 0.658(2) 0.900(2) 1.087(2) 0.036(12) Uiso 1 1 d .
H8O H 0.924(2) 0.615(2) 0.762(2) 0.053(12) Uiso 1 1 d .
H4O H 0.834(3) 1.264(3) 0.998(3) 0.091(15) Uiso 1 1 d .
H11O H 0.785(2) 0.652(2) 1.017(2) 0.050(13) Uiso 1 1 d .
H7O H 0.691(3) 0.656(3) 0.887(3) 0.077(14) Uiso 1 1 d .
H2O H 1.211(3) 1.087(3) 0.787(3) 0.076(15) Uiso 1 1 d .
H9O H 0.827(3) 1.242(3) 1.232(3) 0.056(14) Uiso 1 1 d .
H6O H 0.649(3) 0.793(3) 0.917(3) 0.094(16) Uiso 1 1 d .
H12O H 1.007(2) 0.601(3) 0.8930(18) 0.082(16) Uiso 1 1 d D
H1O H 0.994(3) 0.702(3) 0.700(3) 0.103(17) Uiso 1 1 d .
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 C7 C29 112.8(2) . .
C6 C7 C8 110.4(2) . .
C29 C7 C8 113.3(2) . .
C9 C10 C11 119.8(3) . .
C23 C24 C25 119.1(3) . .
C12 C14 C15 110.9(2) . .
C12 C14 C33 113.4(2) . .
C15 C14 C33 113.4(2) . .
C26 C27 C22 124.0(3) . .
C26 C28 C2 111.4(2) . .
C26 C28 C41 112.3(2) . .
C2 C28 C41 113.2(2) . .
C16 C17 C18 119.7(3) . .
C18 C19 C20 116.5(3) . .
C18 C19 C21 121.0(2) . .
C20 C19 C21 122.4(2) . .
C5 C6 C1 116.9(2) . .
C5 C6 C7 121.5(2) . .
C1 C6 C7 121.6(2) . .
C19 C21 C22 110.4(2) . .
C19 C21 C37 113.9(2) . .
C22 C21 C37 112.8(2) . .
C11 C12 C13 116.0(3) . .
C11 C12 C14 122.0(2) . .
C13 C12 C14 122.0(2) . .
C13 C8 C9 116.1(2) . .
C13 C8 C7 122.1(2) . .
C9 C8 C7 121.8(2) . .
C8 C13 C12 124.5(3) . .
C15 C20 C19 123.9(3) . .
C23 C22 C27 116.3(3) . .
C23 C22 C21 121.9(2) . .
C27 C22 C21 121.8(2) . .
C10 C11 O4 117.2(2) . .
C10 C11 C12 121.8(3) . .
O4 C11 C12 121.0(2) . .
C16 C15 C20 116.6(2) . .
C16 C15 C14 121.3(2) . .
C20 C15 C14 122.1(2) . .
C1 C2 C3 116.5(2) . .
C1 C2 C28 121.2(2) . .
C3 C2 C28 122.3(2) . .
C2 C1 C6 123.9(3) . .
C10 C9 O3 116.9(2) . .
C10 C9 C8 121.8(3) . .
O3 C9 C8 121.3(2) . .
C5 C4 C3 119.7(3) . .
O2 C5 C4 120.5(2) . .
O2 C5 C6 118.2(2) . .
C4 C5 C6 121.4(3) . .
C21 C37 C38 111.8(2) . .
C30 C29 C7 115.0(2) . .
C24 C23 O7 120.1(2) . .
C24 C23 C22 122.3(3) . .
O7 C23 C22 117.6(3) . .
C27 C26 C25 116.7(2) . .
C27 C26 C28 122.3(2) . .
C25 C26 C28 121.1(2) . .
O1 C3 C4 116.9(2) . .
O1 C3 C2 121.5(2) . .
C4 C3 C2 121.5(3) . .
C17 C18 O6 116.9(2) . .
C17 C18 C19 121.6(3) . .
O6 C18 C19 121.5(3) . .
O8 C25 C24 120.4(2) . .
O8 C25 C26 118.0(2) . .
C24 C25 C26 121.6(3) . .
C39 C38 C37 113.5(2) . .
O10 C50 C49 109.3(2) . .
O10 C50 C52 104.7(2) . .
C49 C50 C52 111.3(3) . .
O10 C50 C51 108.3(2) . .
C49 C50 C51 111.7(3) . .
C52 C50 C51 111.3(3) . .
C34 C33 C14 112.7(2) . .
C42 C41 C28 113.2(2) . .
C31 C30 C29 114.7(2) . .
C17 C16 O5 119.5(2) . .
C17 C16 C15 121.7(3) . .
O5 C16 C15 118.8(2) . .
C33 C34 C35 114.7(2) . .
C30 C31 C32 112.3(2) . .
O11 C54 C56 105.7(2) . .
O11 C54 C55 108.2(2) . .
C56 C54 C55 111.6(3) . .
O11 C54 C53 108.2(2) . .
C56 C54 C53 112.0(3) . .
C55 C54 C53 110.9(3) . .
C41 C42 C43 114.3(3) . .
C40 C39 C38 113.6(3) . .
C36 C35 C34 113.8(2) . .
O12 C58 C59 108.9(2) . .
O12 C58 C57 108.8(2) . .
C59 C58 C57 111.7(2) . .
O12 C58 C60 105.1(2) . .
C59 C58 C60 111.9(2) . .
C57 C58 C60 110.2(2) . .
O9 C46 C48 105.6(3) . .
O9 C46 C47 108.8(2) . .
C48 C46 C47 110.6(3) . .
O9 C46 C45 108.4(2) . .
C48 C46 C45 111.4(3) . .
C47 C46 C45 111.9(3) . .
C44 C43 C42 113.0(3) . .
O13 C62 O13 179.998(5) 2_777 .
O13 C62 C63 90.3(6) 2_777 .
O13 C62 C63 89.7(6) . .
O13 C62 C63 89.7(6) 2_777 2_777
O13 C62 C63 90.3(6) . 2_777
C63 C62 C63 179.999(3) . 2_777
O13 C62 C61 92.9(5) 2_777 2_777
O13 C62 C61 87.1(5) . 2_777
C63 C62 C61 88.5(4) . 2_777
C63 C62 C61 91.5(4) 2_777 2_777
O13 C62 C61 87.1(5) 2_777 .
O13 C62 C61 92.9(5) . .
C63 C62 C61 91.5(4) . .
C63 C62 C61 88.5(4) 2_777 .
C61 C62 C61 180.0(4) 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C11 1.390(3) .
O5 C16 1.382(3) .
O2 C5 1.382(3) .
O1 C3 1.385(3) .
O8 C25 1.378(3) .
O7 C23 1.384(3) .
O3 C9 1.386(3) .
O6 C18 1.390(3) .
O11 C54 1.445(3) .
O10 C50 1.452(3) .
C7 C6 1.527(4) .
C7 C29 1.531(4) .
C7 C8 1.531(4) .
C10 C9 1.377(4) .
C10 C11 1.385(4) .
C24 C23 1.382(4) .
C24 C25 1.392(4) .
C14 C12 1.525(4) .
C14 C15 1.528(3) .
C14 C33 1.539(4) .
C27 C26 1.393(4) .
C27 C22 1.396(4) .
C28 C26 1.522(4) .
C28 C2 1.529(4) .
C28 C41 1.534(4) .
C17 C16 1.377(4) .
C17 C18 1.386(4) .
C19 C18 1.393(4) .
C19 C20 1.395(3) .
C19 C21 1.517(4) .
C6 C5 1.389(4) .
C6 C1 1.394(4) .
C21 C22 1.528(4) .
C21 C37 1.533(3) .
C12 C11 1.396(4) .
C12 C13 1.396(4) .
C8 C13 1.395(3) .
C8 C9 1.397(4) .
C20 C15 1.394(4) .
C22 C23 1.392(4) .
C15 C16 1.393(4) .
C2 C1 1.392(4) .
C2 C3 1.393(4) .
C4 C5 1.384(4) .
C4 C3 1.387(4) .
C37 C38 1.534(4) .
C29 C30 1.522(4) .
C26 C25 1.394(4) .
C38 C39 1.526(4) .
C50 C49 1.508(4) .
C50 C52 1.512(4) .
C50 C51 1.517(4) .
C33 C34 1.526(4) .
C41 C42 1.519(4) .
C30 C31 1.519(4) .
C34 C35 1.529(4) .
C31 C32 1.525(4) .
C54 C56 1.516(4) .
C54 C55 1.519(4) .
C54 C53 1.520(4) .
C42 C43 1.523(4) .
C39 C40 1.526(4) .
C36 C35 1.520(4) .
O12 C58 1.452(3) .
C58 C59 1.513(4) .
C58 C57 1.516(4) .
C58 C60 1.518(4) .
O9 C46 1.455(3) .
C46 C48 1.512(4) .
C46 C47 1.515(4) .
C46 C45 1.515(4) .
C43 C44 1.515(4) .
O13 C62 1.474(7) .
C62 O13 1.474(7) 2_777
C62 C63 1.575(10) .
C62 C63 1.575(10) 2_777
C62 C61 1.684(9) 2_777
C62 C61 1.684(9) .
