#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:59:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179550 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501941.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_4501941
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         '5(C4 H10 O), C56 H80 O8'
_chemical_formula_sum            'C76 H130 O13'
_chemical_formula_weight         1251.80
_chemical_name_common
; 
C-Butylresorcinarene complex with t-butanol and methanol 
;
_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                113.1150(10)
_cell_angle_beta                 100.7750(10)
_cell_angle_gamma                101.8430(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2662(12)
_cell_length_b                   15.6752(12)
_cell_length_c                   18.6790(15)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.25
_cell_volume                     3841.7(5)
_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_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1148
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombodal
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         13519
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          2.193
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1652P)²+3.7841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.3333
_reflns_number_gt                6248
_reflns_number_total             13519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100737c_si_001.cif
_cod_data_source_block           com06
_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_sg_symbol_H-M      P-1
_cod_database_code               4501941
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 0.3628(3) 0.2221(4) 0.5838(3) 0.0511(13) Uani 1 1 d . . .
H1O H 0.3489 0.2584 0.6240 0.061 Uiso 1 1 calc R . .
C1 C 0.6148(4) 0.3484(4) 0.6845(4) 0.0314(14) Uani 1 1 d . . .
H1 H 0.6564 0.3971 0.7357 0.038 Uiso 1 1 calc R . .
O2 O 0.6193(3) 0.1907(3) 0.4807(3) 0.0427(11) Uani 1 1 d . . .
H2O H 0.6650 0.2303 0.4799 0.051 Uiso 1 1 calc R . .
C2 C 0.5179(4) 0.3210(5) 0.6759(4) 0.0351(15) Uani 1 1 d . . .
O3 O 0.7613(3) 0.3167(3) 0.4768(3) 0.0409(11) Uani 1 1 d . . .
H3O H 0.7572 0.3164 0.4312 0.049 Uiso 1 1 calc R . .
C3 C 0.4596(4) 0.2523(5) 0.5983(4) 0.0389(17) Uani 1 1 d . . .
O4 O 0.8598(3) 0.6581(3) 0.5582(3) 0.0372(11) Uani 1 1 d . . .
H4O H 0.8423 0.7050 0.5852 0.045 Uiso 1 1 calc R . .
C4 C 0.4936(4) 0.2105(5) 0.5350(4) 0.0377(16) Uani 1 1 d . . .
H4 H 0.4518 0.1634 0.4832 0.045 Uiso 1 1 calc R . .
O5 O 0.8089(3) 0.8119(3) 0.6473(3) 0.0430(11) Uani 1 1 d . . .
H5O H 0.7864 0.8439 0.6259 0.052 Uiso 1 1 calc R . .
C5 C 0.5898(4) 0.2371(4) 0.5466(4) 0.0346(15) Uani 1 1 d . . .
O6 O 0.5555(3) 0.8460(3) 0.7629(3) 0.0428(11) Uani 1 1 d . . .
H6O H 0.5494 0.8772 0.7356 0.051 Uiso 1 1 calc R . .
C6 C 0.6519(4) 0.3075(4) 0.6217(4) 0.0295(14) Uani 1 1 d . . .
O7 O 0.4080(3) 0.7122(4) 0.7575(3) 0.0513(13) Uani 1 1 d . . .
H7O H 0.4531 0.7623 0.7896 0.062 Uiso 1 1 calc R . .
C7 C 0.7583(4) 0.3402(4) 0.6350(3) 0.0267(13) Uani 1 1 d . . .
H2 H 0.7729 0.2845 0.5949 0.032 Uiso 1 1 calc R . .
O8 O 0.3067(3) 0.3698(3) 0.6716(3) 0.0484(13) Uani 1 1 d . . .
H8O H 0.2578 0.3774 0.6490 0.058 Uiso 1 1 calc R . .
C8 C 0.7846(4) 0.4252(4) 0.6148(4) 0.0254(13) Uani 1 1 d . . .
O9 O 0.2467(3) 0.0919(4) 0.4321(3) 0.0528(13) Uani 1 1 d . . .
H9O H 0.2785 0.1364 0.4787 0.063 Uiso 1 1 calc R . .
C9 C 0.7849(4) 0.4114(4) 0.5363(4) 0.0308(14) Uani 1 1 d . . .
O10 O 0.4923(3) 0.0697(3) 0.3300(3) 0.0489(12) Uani 1 1 d . . .
H10O H 0.5218 0.1026 0.3798 0.059 Uiso 1 1 calc R . .
C10 C 0.8088(4) 0.4896(5) 0.5189(4) 0.0328(15) Uani 1 1 d . . .
H10 H 0.8074 0.4784 0.4648 0.039 Uiso 1 1 calc R . .
O11 O 0.7649(3) 0.3013(3) 0.3306(3) 0.0492(12) Uani 1 1 d . . .
H11O H 0.7114 0.2954 0.3038 0.059 Uiso 1 1 calc R . .
C11 C 0.8347(4) 0.5838(4) 0.5798(4) 0.0311(14) Uani 1 1 d . . .
O12 O 0.8506(3) 0.6200(4) 0.4016(3) 0.0494(13) Uani 1 1 d . . .
H12O H 0.8620 0.6275 0.4498 0.059 Uiso 1 1 calc R . .
C12 C 0.8379(4) 0.6024(4) 0.6595(3) 0.0259(13) Uani 1 1 d . . .
O13 O 0.5551(12) 0.5128(17) 0.5773(10) 0.138(6) Uani 0.50 1 d P . .
H13O H 0.5196 0.4913 0.5999 0.166 Uiso 0.50 1 calc PR . .
C13 C 0.8112(4) 0.5215(4) 0.6737(4) 0.0268(13) Uani 1 1 d . . .
H13 H 0.8111 0.5329 0.7275 0.032 Uiso 1 1 calc R . .
O14 O 0.4748(16) 0.9206(15) 0.9090(14) 0.212(12) Uani 0.50 1 d PD . .
H14O H 0.4599 0.9262 0.8659 0.255 Uiso 0.50 1 calc PR . .
C14 C 0.8697(4) 0.7064(4) 0.7278(4) 0.0317(14) Uani 1 1 d . . .
H14 H 0.9098 0.7483 0.7099 0.038 Uiso 1 1 calc R . .
C15 C 0.7847(4) 0.7433(4) 0.7375(4) 0.0310(14) Uani 1 1 d . . .
C16 C 0.7574(4) 0.7953(4) 0.6964(4) 0.0347(15) Uani 1 1 d . . .
C17 C 0.6825(4) 0.8299(4) 0.7050(4) 0.0381(16) Uani 1 1 d . . .
H17 H 0.6661 0.8668 0.6776 0.046 Uiso 1 1 calc R . .
C18 C 0.6307(4) 0.8107(4) 0.7538(4) 0.0370(16) Uani 1 1 d . . .
C19 C 0.6538(4) 0.7576(4) 0.7952(4) 0.0326(14) Uani 1 1 d . . .
C20 C 0.7310(4) 0.7256(4) 0.7850(4) 0.0330(15) Uani 1 1 d . . .
H20 H 0.7479 0.6890 0.8125 0.040 Uiso 1 1 calc R . .
C21 C 0.5961(5) 0.7350(5) 0.8480(4) 0.0412(16) Uani 1 1 d . B .
H21 H 0.5636 0.7858 0.8642 0.049 Uiso 1 1 calc R . .
C22 C 0.5193(4) 0.6367(5) 0.8000(4) 0.0377(16) Uani 1 1 d . . .
C23 C 0.4294(5) 0.6297(5) 0.7577(4) 0.0398(16) Uani 1 1 d . . .
C24 C 0.3594(4) 0.5422(5) 0.7151(4) 0.0410(17) Uani 1 1 d . . .
H24 H 0.2997 0.5394 0.6863 0.049 Uiso 1 1 calc R . .
C25 C 0.3756(4) 0.4580(5) 0.7138(4) 0.0381(16) Uani 1 1 d . . .
C26 C 0.4633(4) 0.4598(5) 0.7537(4) 0.0354(15) Uani 1 1 d . . .
C27 C 0.5317(4) 0.5493(5) 0.7954(4) 0.0375(16) Uani 1 1 d . . .
H27 H 0.5916 0.5516 0.8231 0.045 Uiso 1 1 calc R . .
C28 C 0.4823(4) 0.3658(5) 0.7477(4) 0.0423(17) Uani 1 1 d . . .
H28 H 0.4196 0.3189 0.7347 0.051 Uiso 1 1 calc R . .
C29 C 0.8170(4) 0.3626(4) 0.7198(4) 0.0292(14) Uani 1 1 d . . .
H29A H 0.8838 0.3913 0.7261 0.035 Uiso 1 1 calc R . .
H29B H 0.7985 0.4121 0.7612 0.035 Uiso 1 1 calc R . .
C30 C 0.8071(5) 0.2750(5) 0.7362(4) 0.0462(18) Uani 1 1 d . . .
H30A H 0.8342 0.2297 0.7000 0.055 Uiso 1 1 calc R . .
H30B H 0.7395 0.2408 0.7219 0.055 Uiso 1 1 calc R . .
C31 C 0.8539(5) 0.2985(5) 0.8239(4) 0.0503(19) Uani 1 1 d . . .
H31A H 0.8401 0.2372 0.8295 0.060 Uiso 1 1 calc R . .
H31B H 0.8254 0.3422 0.8598 0.060 Uiso 1 1 calc R . .
C32 C 0.9598(4) 0.3463(5) 0.8543(4) 0.0407(16) Uani 1 1 d . . .
H32A H 0.9882 0.3056 0.8158 0.049 Uiso 1 1 calc R . .
H32B H 0.9737 0.4106 0.8539 0.049 Uiso 1 1 calc R . .
C33 C 1.0058(5) 0.3606(5) 0.9391(4) 0.0484(18) Uani 1 1 d . . .
H33A H 0.9756 0.3989 0.9771 0.058 Uiso 1 1 calc R . .
H33B H 0.9941 0.2960 0.9388 0.058 Uiso 1 1 calc R . .
C34 C 1.1102(5) 0.4116(6) 0.9710(4) 0.054(2) Uani 1 1 d . . .
H34A H 1.1223 0.4779 0.9747 0.065 Uiso 1 1 calc R . .
H34B H 1.1407 0.3754 0.9320 0.065 Uiso 1 1 calc R . .
C35 C 1.1539(5) 0.4193(6) 1.0544(4) 0.059(2) Uani 1 1 d . . .
H35A H 1.1255 0.4570 1.0938 0.089 Uiso 1 1 calc R . .
H35B H 1.2215 0.4520 1.0721 0.089 Uiso 1 1 calc R . .
H35C H 1.1427 0.3538 1.0511 0.089 Uiso 1 1 calc R . .
C36 C 0.9310(4) 0.7161(4) 0.8073(4) 0.0363(15) Uani 1 1 d . . .
H36A H 0.8909 0.6851 0.8318 0.044 Uiso 1 1 calc R . .
H36B H 0.9770 0.6806 0.7947 0.044 Uiso 1 1 calc R . .
C37 C 0.9828(5) 0.8204(5) 0.8685(4) 0.0521(19) Uani 1 1 d . . .
H37A H 0.9365 0.8555 0.8817 0.062 Uiso 1 1 calc R . .
H37B H 1.0216 0.8517 0.8433 0.062 Uiso 1 1 calc R . .
C38 C 1.0459(6) 0.8318(6) 0.9476(5) 0.064(2) Uani 1 1 d . . .
H38A H 1.0066 0.8097 0.9774 0.077 Uiso 1 1 calc R . .
H38B H 1.0868 0.7900 0.9346 0.077 Uiso 1 1 calc R . .
C39 C 1.1064(7) 0.9374(7) 1.0020(5) 0.093(3) Uani 1 1 d . . .
H39A H 1.0652 0.9789 1.0152 0.111 Uiso 1 1 calc R . .
H39B H 1.1449 0.9596 0.9717 0.111 Uiso 1 1 calc R . .
C40 C 1.1728(10) 0.9511(10) 1.0834(8) 0.129(4) Uiso 1 1 d D . .
H40A H 1.2151 0.9109 1.0697 0.154 Uiso 1 1 calc R . .
H40B H 1.2123 1.0202 1.1145 0.154 Uiso 1 1 calc R . .
C41 C 1.1264(10) 0.9260(11) 1.1331(9) 0.144(5) Uiso 1 1 d D . .
H41A H 1.1745 0.9450 1.1849 0.173 Uiso 1 1 calc R . .
H41B H 1.1008 0.8540 1.1067 0.173 Uiso 1 1 calc R . .
C42 C 1.0515(10) 0.9637(11) 1.1541(9) 0.143(5) Uiso 1 1 d D . .
H42A H 1.0268 0.9375 1.1886 0.215 Uiso 1 1 calc R . .
H42B H 1.0014 0.9442 1.1042 0.215 Uiso 1 1 calc R . .
H42C H 1.0754 1.0350 1.1837 0.215 Uiso 1 1 calc R . .
C43 C 0.6566(6) 0.7434(6) 0.9267(4) 0.053(2) Uani 1 1 d . . .
H43A H 0.6908 0.6948 0.9128 0.064 Uiso 0.97(13) 1 calc PR A 1
H43B H 0.6153 0.7272 0.9575 0.064 Uiso 1.00(13) 1 calc R A 1
C50 C 0.5418(5) 0.3727(6) 0.8263(4) 0.055(2) Uani 1 1 d . . .
H50A H 0.5588 0.3119 0.8140 0.066 Uiso 1 1 calc R . .
H50B H 0.6005 0.4274 0.8479 0.066 Uiso 1 1 calc R . .
C51 C 0.4925(6) 0.3879(7) 0.8896(5) 0.063(2) Uani 1 1 d . . .
H51A H 0.4284 0.3411 0.8645 0.076 Uiso 1 1 calc R . .
H51B H 0.4868 0.4545 0.9097 0.076 Uiso 1 1 calc R . .
C52 C 0.5427(6) 0.3751(7) 0.9619(5) 0.070(2) Uani 1 1 d . . .
H52A H 0.5051 0.3842 1.0006 0.085 Uiso 1 1 calc R . .
H52B H 0.5455 0.3074 0.9418 0.085 Uiso 1 1 calc R . .
C53 C 0.6406(6) 0.4443(7) 1.0069(5) 0.071(2) Uani 1 1 d . . .
H53A H 0.6816 0.4257 0.9720 0.085 Uiso 1 1 calc R . .
H53B H 0.6399 0.5108 1.0165 0.085 Uiso 1 1 calc R . .
C54 C 0.6821(7) 0.4463(7) 1.0871(5) 0.078(3) Uani 1 1 d . . .
H54A H 0.6435 0.4695 1.1232 0.093 Uiso 1 1 calc R . .
H54B H 0.7456 0.4945 1.1125 0.093 Uiso 1 1 calc R . .
C55 C 0.6899(7) 0.3481(8) 1.0829(6) 0.085(3) Uani 1 1 d . . .
H55A H 0.7119 0.3556 1.1390 0.102 Uiso 1 1 calc R . .
H55B H 0.6270 0.2989 1.0562 0.102 Uiso 1 1 calc R . .
C56 C 0.7570(10) 0.3113(11) 1.0361(8) 0.136(5) Uani 1 1 d . . .
H56A H 0.7578 0.2478 1.0335 0.204 Uiso 1 1 calc R . .
H56B H 0.8202 0.3579 1.0640 0.204 Uiso 1 1 calc R . .
H56C H 0.7360 0.3046 0.9807 0.204 Uiso 1 1 calc R . .
C57 C 0.1150(6) 0.0938(7) 0.4859(8) 0.100(4) Uani 1 1 d . . .
H57A H 0.1585 0.1442 0.5384 0.149 Uiso 1 1 calc R . .
H57B H 0.0640 0.0541 0.4953 0.149 Uiso 1 1 calc R . .
H57C H 0.0890 0.1247 0.4542 0.149 Uiso 1 1 calc R . .
C58 C 0.1673(5) 0.0287(6) 0.4389(6) 0.063(2) Uani 1 1 d . . .
C59 C 0.2064(6) -0.0238(7) 0.4839(6) 0.086(3) Uani 1 1 d . . .
H59A H 0.2475 -0.0563 0.4565 0.129 Uiso 1 1 calc R . .
H59B H 0.1547 -0.0725 0.4840 0.129 Uiso 1 1 calc R . .
H59C H 0.2423 0.0234 0.5401 0.129 Uiso 1 1 calc R . .
C60 C 0.1090(7) -0.0396(6) 0.3548(7) 0.097(4) Uani 1 1 d . . .
H60A H 0.0805 -0.0040 0.3292 0.145 Uiso 1 1 calc R . .
H60B H 0.0596 -0.0899 0.3556 0.145 Uiso 1 1 calc R . .
H60C H 0.1482 -0.0704 0.3235 0.145 Uiso 1 1 calc R . .
C61 C 0.4362(8) -0.0490(6) 0.3747(6) 0.094(3) Uani 1 1 d . . .
H61A H 0.4806 -0.0028 0.4282 0.141 Uiso 1 1 calc R . .
H61B H 0.4308 -0.1158 0.3665 0.141 Uiso 1 1 calc R . .
H61C H 0.3747 -0.0388 0.3720 0.141 Uiso 1 1 calc R . .
C62 C 0.4710(5) -0.0330(5) 0.3087(4) 0.052(2) Uani 1 1 d . . .
C63 C 0.5590(7) -0.0608(7) 0.3057(8) 0.112(4) Uani 1 1 d . . .
H63A H 0.5826 -0.0482 0.2643 0.168 Uiso 1 1 calc R . .
H63B H 0.5456 -0.1303 0.2917 0.168 Uiso 1 1 calc R . .
H63C H 0.6064 -0.0221 0.3591 0.168 Uiso 1 1 calc R . .
C64 C 0.3913(7) -0.0866(6) 0.2310(5) 0.089(3) Uani 1 1 d . . .
H64A H 0.3375 -0.0632 0.2392 0.133 Uiso 1 1 calc R . .
H64B H 0.3737 -0.1566 0.2154 0.133 Uiso 1 1 calc R . .
H64C H 0.4109 -0.0749 0.1877 0.133 Uiso 1 1 calc R . .
C65 C 0.7298(6) 0.1286(6) 0.2749(6) 0.076(3) Uani 1 1 d . . .
H65A H 0.7278 0.1346 0.3287 0.114 Uiso 1 1 calc R . .
H65B H 0.7516 0.0732 0.2475 0.114 Uiso 1 1 calc R . .
H65C H 0.6669 0.1181 0.2421 0.114 Uiso 1 1 calc R . .
C66 C 0.7957(5) 0.2203(6) 0.2843(4) 0.0491(18) Uani 1 1 d . . .
C67 C 0.8942(5) 0.2398(7) 0.3347(5) 0.064(2) Uani 1 1 d . . .
H67A H 0.9343 0.3026 0.3434 0.096 Uiso 1 1 calc R . .
H67B H 0.9192 0.1878 0.3058 0.096 Uiso 1 1 calc R . .
H67C H 0.8928 0.2415 0.3875 0.096 Uiso 1 1 calc R . .
C68 C 0.7961(6) 0.2200(7) 0.2039(5) 0.075(3) Uani 1 1 d . . .
H68A H 0.7329 0.2128 0.1741 0.112 Uiso 1 1 calc R . .
H68B H 0.8165 0.1656 0.1718 0.112 Uiso 1 1 calc R . .
H68C H 0.8394 0.2816 0.2133 0.112 Uiso 1 1 calc R . .
C69 C 0.9644(5) 0.5348(6) 0.3957(5) 0.058(2) Uani 1 1 d . . .
H69A H 0.9869 0.5619 0.4551 0.087 Uiso 1 1 calc R . .
H69B H 1.0154 0.5207 0.3727 0.087 Uiso 1 1 calc R . .
H69C H 0.9122 0.4745 0.3738 0.087 Uiso 1 1 calc R . .
C70 C 0.9316(4) 0.6073(5) 0.3730(4) 0.0434(17) Uani 1 1 d . . .
C71 C 1.0067(5) 0.7055(5) 0.4125(5) 0.055(2) Uani 1 1 d . . .
H71A H 0.9811 0.7526 0.4007 0.082 Uiso 1 1 calc R . .
H71B H 1.0599 0.6991 0.3907 0.082 Uiso 1 1 calc R . .
H71C H 1.0277 0.7282 0.4716 0.082 Uiso 1 1 calc R . .
C72 C 0.8967(5) 0.5681(7) 0.2818(5) 0.074(3) Uani 1 1 d . . .
H72A H 0.8472 0.5056 0.2587 0.110 Uiso 1 1 calc R . .
H72B H 0.9486 0.5586 0.2588 0.110 Uiso 1 1 calc R . .
H72C H 0.8717 0.6146 0.2685 0.110 Uiso 1 1 calc R . .
C73 C 0.4588(14) 0.5945(14) 0.5475(14) 0.151(7) Uani 0.75 1 d P . .
H73A H 0.3943 0.5685 0.5466 0.227 Uiso 0.75 1 calc PR . .
H73B H 0.4601 0.6353 0.5189 0.227 Uiso 0.75 1 calc PR . .
H73C H 0.4985 0.6339 0.6041 0.227 Uiso 0.75 1 calc PR . .
C74 C 0.5000 0.5000 0.5000 0.166(9) Uani 1 2 d S . .
C75 C 0.4065(16) 0.4200(16) 0.5056(16) 0.173(9) Uani 0.75 1 d P . .
H75A H 0.3530 0.3957 0.4570 0.259 Uiso 0.75 1 calc PR . .
H75B H 0.3887 0.4544 0.5544 0.259 Uiso 0.75 1 calc PR . .
H75C H 0.4253 0.3651 0.5087 0.259 Uiso 0.75 1 calc PR . .
C76 C 0.593(2) 1.031(2) 0.993(2) 0.358(18) Uiso 1 1 d D . .
H76A H 0.6124 1.0556 0.9554 0.537 Uiso 1 1 calc R . .
H76B H 0.6098 0.9719 0.9844 0.537 Uiso 1 1 calc R . .
H76C H 0.6235 1.0810 1.0490 0.537 Uiso 1 1 calc R . .
C77 C 0.4878(19) 1.0083(19) 0.9754(14) 0.127(9) Uiso 0.50 1 d PD . .
C78 C 0.473(3) 1.087(2) 0.953(2) 0.194(15) Uiso 0.50 1 d PD . .
H78A H 0.4635 1.0642 0.8944 0.292 Uiso 0.50 1 calc PR . .
H78B H 0.5277 1.1450 0.9835 0.292 Uiso 0.50 1 calc PR . .
H78C H 0.4172 1.1026 0.9663 0.292 Uiso 0.50 1 calc PR . .
C44A C 0.7253(6) 0.8414(6) 0.9797(5) 0.072(2) Uiso 0.63(2) 1 d PD B 1
H44A H 0.6904 0.8870 1.0023 0.086 Uiso 0.50 1 calc PR B 1
H44B H 0.7564 0.8631 0.9451 0.086 Uiso 0.50 1 calc PR B 1
C45A C 0.8031(15) 0.8508(18) 1.0520(10) 0.121(8) Uani 0.63(2) 1 d PD B 1
H45C H 0.8461 0.8155 1.0298 0.145 Uiso 0.50 1 calc PR B 1
H45D H 0.8400 0.9205 1.0854 0.145 Uiso 0.50 1 calc PR B 1
C46A C 0.7676(10) 0.8132(8) 1.1045(7) 0.119(4) Uani 0.63(2) 1 d PD B 1
H46A H 0.7371 0.7418 1.0733 0.143 Uiso 0.50 1 calc PR B 1
H46B H 0.7198 0.8434 1.1228 0.143 Uiso 0.50 1 calc PR B 1
C47A C 0.8500(12) 0.8359(16) 1.1816(9) 0.106(7) Uani 0.63(2) 1 d PD B 1
H47A H 0.8982 0.8073 1.1624 0.127 Uiso 0.50 1 calc PR B 1
H47B H 0.8795 0.9075 1.2124 0.127 Uiso 0.50 1 calc PR B 1
C48A C 0.8213(14) 0.7995(16) 1.2362(9) 0.079(6) Uani 0.63(2) 1 d PD B 1
H48A H 0.8773 0.8089 1.2784 0.095 Uiso 0.50 1 calc PR B 1
H48B H 0.7873 0.7288 1.2054 0.095 Uiso 0.50 1 calc PR B 1
C49A C 0.758(2) 0.853(2) 1.277(2) 0.190(14) Uani 0.63(2) 1 d PD B 1
H49A H 0.7380 0.8273 1.3135 0.285 Uiso 0.50 1 calc PR B 1
H49B H 0.7022 0.8440 1.2353 0.285 Uiso 0.50 1 calc PR B 1
H49C H 0.7919 0.9231 1.3088 0.285 Uiso 0.50 1 calc PR B 1
C44B C 0.7253(6) 0.8414(6) 0.9797(5) 0.072(2) Uiso 0.37(2) 1 d PD B 2
H44C H 0.7039 0.8889 0.9642 0.086 Uiso 0.50 1 calc PR B 2
H44D H 0.7860 0.8407 0.9682 0.086 Uiso 0.50 1 calc PR B 2
C45B C 0.742(2) 0.8773(15) 1.0700(10) 0.073(9) Uani 0.37(2) 1 d PD B 2
H45A H 0.7924 0.9406 1.0983 0.087 Uiso 0.50 1 calc PR B 2
H45B H 0.6843 0.8897 1.0827 0.087 Uiso 0.50 1 calc PR B 2
C46B C 0.7676(10) 0.8132(8) 1.1045(7) 0.119(4) Uani 0.37(2) 1 d PD B 2
H46C H 0.8253 0.8004 1.0923 0.143 Uiso 0.50 1 calc PR B 2
H46D H 0.7170 0.7500 1.0773 0.143 Uiso 0.50 1 calc PR B 2
C47B C 0.784(2) 0.855(2) 1.1977(11) 0.091(11) Uani 0.37(2) 1 d PD B 2
H47C H 0.8484 0.9014 1.2264 0.109 Uiso 0.50 1 calc PR B 2
H47D H 0.7392 0.8909 1.2132 0.109 Uiso 0.50 1 calc PR B 2
C48B C 0.773(4) 0.775(3) 1.223(2) 0.18(3) Uiso 0.37(2) 1 d PD B 2
H48C H 0.7983 0.7239 1.1919 0.210 Uiso 0.50 1 calc PR B 2
H48D H 0.7058 0.7443 1.2153 0.210 Uiso 0.50 1 calc PR B 2
C49B C 0.830(2) 0.828(2) 1.3164(15) 0.087(11) Uani 0.37(2) 1 d PD B 2
H49D H 0.8337 0.7793 1.3365 0.130 Uiso 0.50 1 calc PR B 2
H49E H 0.7988 0.8718 1.3471 0.130 Uiso 0.50 1 calc PR B 2
H49F H 0.8935 0.8656 1.3234 0.130 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 123.0(6) . .
C3 C2 C1 116.1(6) . .
C3 C2 C28 123.6(6) . .
C1 C2 C28 120.4(6) . .
C4 C3 O1 117.4(6) . .
C4 C3 C2 122.6(6) . .
O1 C3 C2 120.0(6) . .
C3 C4 C5 119.6(6) . .
O2 C5 C4 116.6(6) . .
O2 C5 C6 122.5(5) . .
C4 C5 C6 120.9(6) . .
C1 C6 C5 117.8(5) . .
C1 C6 C7 120.5(5) . .
C5 C6 C7 121.7(6) . .
C8 C7 C29 112.1(5) . .
C8 C7 C6 109.8(4) . .
C29 C7 C6 113.7(5) . .
C13 C8 C9 115.9(5) . .
C13 C8 C7 121.9(5) . .
C9 C8 C7 122.2(5) . .
O3 C9 C10 121.2(5) . .
O3 C9 C8 117.4(5) . .
C10 C9 C8 121.4(6) . .
C11 C10 C9 120.2(6) . .
C10 C11 O4 116.8(5) . .
C10 C11 C12 121.2(5) . .
O4 C11 C12 121.9(5) . .
C11 C12 C13 116.5(5) . .
C11 C12 C14 121.5(5) . .
C13 C12 C14 122.0(5) . .
C8 C13 C12 124.7(5) . .
C77 O14 C77 33.6(18) . 2_677
C12 C14 C36 112.2(5) . .
C12 C14 C15 110.1(4) . .
C36 C14 C15 113.7(5) . .
C20 C15 C16 116.8(5) . .
C20 C15 C14 122.8(5) . .
C16 C15 C14 120.3(6) . .
C17 C16 O5 120.9(5) . .
C17 C16 C15 121.3(6) . .
O5 C16 C15 117.8(5) . .
C16 C17 C18 119.8(6) . .
O6 C18 C17 120.0(6) . .
O6 C18 C19 118.8(6) . .
C17 C18 C19 121.3(6) . .
C20 C19 C18 116.4(6) . .
C20 C19 C21 122.2(5) . .
C18 C19 C21 121.5(5) . .
C15 C20 C19 124.3(6) . .
C43 C21 C22 111.8(6) . .
C43 C21 C19 112.8(6) . .
C22 C21 C19 111.9(5) . .
C27 C22 C23 115.6(6) . .
C27 C22 C21 123.6(6) . .
C23 C22 C21 120.9(6) . .
C24 C23 O7 117.2(5) . .
C24 C23 C22 121.6(6) . .
O7 C23 C22 121.2(6) . .
C23 C24 C25 120.1(6) . .
O8 C25 C24 121.1(5) . .
O8 C25 C26 117.9(6) . .
C24 C25 C26 121.0(6) . .
C27 C26 C25 116.8(6) . .
C27 C26 C28 122.5(5) . .
C25 C26 C28 120.6(6) . .
C26 C27 C22 124.8(6) . .
C2 C28 C26 111.1(5) . .
C2 C28 C50 112.8(5) . .
C26 C28 C50 115.4(6) . .
C30 C29 C7 114.0(5) . .
C29 C30 C31 114.4(6) . .
C30 C31 C32 115.4(6) . .
C33 C32 C31 114.3(6) . .
C34 C33 C32 114.7(6) . .
C33 C34 C35 112.6(6) . .
C37 C36 C14 113.1(5) . .
C36 C37 C38 114.0(6) . .
C39 C38 C37 111.5(7) . .
C38 C39 C40 112.6(9) . .
C41 C40 C39 114.5(12) . .
C40 C41 C42 120.9(14) . .
C21 C43 C44A 113.8(7) . .
C51 C50 C28 112.6(6) . .
C50 C51 C52 113.1(6) . .
C53 C52 C51 114.3(7) . .
C54 C53 C52 114.2(7) . .
C53 C54 C55 115.4(8) . .
C56 C55 C54 112.6(9) . .
O9 C58 C60 106.2(8) . .
O9 C58 C59 107.3(6) . .
C60 C58 C59 111.8(7) . .
O9 C58 C57 107.4(6) . .
C60 C58 C57 111.9(8) . .
C59 C58 C57 111.9(8) . .
O10 C62 C63 108.7(6) . .
O10 C62 C64 107.1(6) . .
C63 C62 C64 115.7(8) . .
O10 C62 C61 107.8(6) . .
C63 C62 C61 109.6(8) . .
C64 C62 C61 107.6(8) . .
O11 C66 C65 107.6(6) . .
O11 C66 C68 108.5(6) . .
C65 C66 C68 112.6(7) . .
O11 C66 C67 105.9(6) . .
C65 C66 C67 111.5(7) . .
C68 C66 C67 110.6(6) . .
O12 C70 C69 108.1(5) . .
O12 C70 C72 105.5(5) . .
C69 C70 C72 110.9(7) . .
O12 C70 C71 108.5(6) . .
C69 C70 C71 111.6(6) . .
C72 C70 C71 111.9(6) . .
O13 C74 O13 180(2) 2_666 .
O13 C74 C73 88.6(12) 2_666 .
O13 C74 C73 91.4(12) . .
O13 C74 C73 91.4(12) 2_666 2_666
O13 C74 C73 88.6(12) . 2_666
C73 C74 C73 180.0(11) . 2_666
O13 C74 C75 89.0(11) 2_666 2_666
O13 C74 C75 91.0(12) . 2_666
C73 C74 C75 90.6(10) . 2_666
C73 C74 C75 89.4(10) 2_666 2_666
O13 C74 C75 91.0(12) 2_666 .
O13 C74 C75 88.9(12) . .
C73 C74 C75 89.4(10) . .
C73 C74 C75 90.6(10) 2_666 .
C75 C74 C75 179.998(3) 2_666 .
C77 C77 O14 101(3) 2_677 .
C77 C77 C78 145(4) 2_677 .
O14 C77 C78 114(3) . .
C77 C77 C76 73(3) 2_677 .
O14 C77 C76 90(2) . .
C78 C77 C76 100(3) . .
C77 C77 O14 46(2) 2_677 2_677
O14 C77 O14 146.4(18) . 2_677
C78 C77 O14 100(2) . 2_677
C76 C77 O14 80.5(17) . 2_677
C43 C44A C45A 117.0(11) . .
C46A C45A C44A 114.1(15) . .
C45A C46A C47A 110.8(13) . .
C48A C47A C46A 114.6(14) . .
C47A C48A C49A 110.3(18) . .
C47B C48B C49B 104(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.395(7) .
C1 C6 1.384(8) .
C1 C2 1.412(8) .
O2 C5 1.373(8) .
C2 C3 1.397(9) .
C2 C28 1.509(9) .
O3 C9 1.379(7) .
C3 C4 1.363(9) .
O4 C11 1.383(7) .
C4 C5 1.392(8) .
O5 C16 1.378(7) .
C5 C6 1.393(8) .
O6 C18 1.382(7) .
C6 C7 1.540(8) .
O7 C23 1.398(7) .
C7 C8 1.521(8) .
C7 C29 1.528(8) .
O8 C25 1.369(8) .
C8 C13 1.390(8) .
C8 C9 1.397(8) .
O9 C58 1.459(8) .
C9 C10 1.385(8) .
O10 C62 1.446(8) .
C10 C11 1.380(9) .
O11 C66 1.454(8) .
C11 C12 1.388(8) .
O12 C70 1.455(7) .
C12 C13 1.392(8) .
C12 C14 1.527(8) .
O13 C74 1.443(14) .
O14 C77 1.39(2) .
O14 C77 1.90(4) 2_677
C14 C36 1.532(8) .
C14 C15 1.538(8) .
C15 C20 1.381(9) .
C15 C16 1.393(8) .
C16 C17 1.372(8) .
C17 C18 1.391(9) .
C18 C19 1.392(8) .
C19 C20 1.389(8) .
C19 C21 1.532(9) .
C21 C43 1.524(9) .
C21 C22 1.528(9) .
C22 C27 1.392(9) .
C22 C23 1.409(8) .
C23 C24 1.371(9) .
C24 C25 1.384(9) .
C25 C26 1.394(8) .
C26 C27 1.379(9) .
C26 C28 1.525(9) .
C28 C50 1.527(9) .
C29 C30 1.505(8) .
C30 C31 1.520(9) .
C31 C32 1.524(9) .
C32 C33 1.514(9) .
C33 C34 1.511(10) .
C34 C35 1.522(9) .
C36 C37 1.506(9) .
C37 C38 1.529(10) .
C38 C39 1.526(11) .
C39 C40 1.570(15) .
C40 C41 1.392(14) .
C41 C42 1.440(14) .
C43 C44A 1.481(11) .
C50 C51 1.485(10) .
C51 C52 1.529(10) .
C52 C53 1.506(11) .
C53 C54 1.498(11) .
C54 C55 1.541(12) .
C55 C56 1.524(13) .
C57 C58 1.530(12) .
C58 C60 1.474(12) .
C58 C59 1.515(10) .
C61 C62 1.514(12) .
C62 C63 1.500(12) .
C62 C64 1.502(10) .
C65 C66 1.500(11) .
C66 C68 1.503(10) .
C66 C67 1.516(10) .
C69 C70 1.501(10) .
C70 C72 1.507(10) .
C70 C71 1.515(10) .
C73 C74 1.71(2) .
C74 O13 1.443(14) 2_666
C74 C73 1.71(2) 2_666
C74 C75 1.74(2) 2_666
C74 C75 1.74(2) .
C76 C77 1.51(2) .
C77 C77 1.07(5) 2_677
C77 C78 1.49(2) .
C77 O14 1.90(4) 2_677
C44A C45A 1.56(2) .
C45A C46A 1.459(17) .
C46A C47A 1.587(15) .
C47A C48A 1.441(17) .
C48A C49A 1.53(2) .
C47B C48B 1.50(2) .
C48B C49B 1.58(2) .
