#------------------------------------------------------------------------------
#$Date: 2022-02-04 00:56:22 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129654.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_7129654
loop_
_publ_author_name
'Fong, Angela'
'Cambell, Cameron'
'Huynh, Silvia'
'McCormick McPherson, Laura J.'
'Teat, Simon'
'Bebbington, Magnus W. P.'
'Dalgarno, Scott'
_publ_section_title
;
 Facile Synthetic Routes to Bridge-Functionalised Calix[4]arenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06889J
_journal_year                    2022
_chemical_formula_moiety         'C68 H88 O12'
_chemical_formula_sum            'C68 H88 O12'
_chemical_formula_weight         1097.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-22 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.046(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0103(6)
_cell_length_b                   19.7417(9)
_cell_length_c                   24.1171(10)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      38.04
_cell_measurement_theta_min      2.43
_cell_volume                     6193.3(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Apex II (Bruker)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            80335
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.632
_diffrn_reflns_theta_min         1.453
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_source_current           10.0
_diffrn_source_power             0.2
_diffrn_source_voltage           20.0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1264 before and 0.0996 after correction.
The Ratio of minimum to maximum transmission is 0.8970.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         18907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1040P)²+1.7309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15573
_reflns_number_total             18907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06889j2.cif
_cod_data_source_block           3
_cod_database_code               7129654
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-O7 \\sim C54-O7'
 with sigma of 0.01
3. Others
 Fixed Sof: O7(0.6) O8(0.6) C56(0.6) H56A(0.6) H56B(0.6) C55(0.6) H55A(0.6)
 H55B(0.6) C70(0.4) H70A(0.4) H70B(0.4) O13(0.4) C69(0.4) H69A(0.4) H69B(0.4)
 O7'(0.4)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C50(H50A,H50B), C51(H51A,H51B), C55(H55A,H55B), C60(H60A,
 H60B), C61(H61A,H61B), C65(H65A,H65B), C66(H66A,H66B), C70(H70A,H70B),
 C69(H69A,H69B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C58(H58A,H58B,H58C), C63(H63A,
 H63B,H63C), C68(H68A,H68B,H68C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74362(6) 0.87408(4) 0.60399(4) 0.01900(16) Uani 1 1 d . . . . .
O2 O 0.54711(7) 0.80704(5) 0.64752(3) 0.02048(17) Uani 1 1 d . . . . .
O3 O 0.54827(7) 0.76599(4) 0.77391(4) 0.01959(16) Uani 1 1 d . . . . .
O4 O 0.76192(7) 0.78803(4) 0.72236(4) 0.02072(17) Uani 1 1 d . . . . .
O5 O 0.57679(8) 0.81894(5) 0.43558(4) 0.0271(2) Uani 1 1 d . . . . .
O6 O 0.34111(11) 0.89064(10) 0.42135(8) 0.0708(5) Uani 1 1 d . . . . .
O7 O 0.2046(3) 0.7348(3) 0.6927(2) 0.0262(8) Uani 0.6 1 d D . P A 2
O8 O 0.2287(2) 0.82012(14) 0.80518(12) 0.0469(6) Uani 0.6 1 d . . P B 2
O9 O 0.72962(7) 0.58251(5) 0.85463(4) 0.02654(19) Uani 1 1 d . . . . .
O10 O 1.00139(9) 0.63739(8) 0.87179(5) 0.0443(3) Uani 1 1 d . . . . .
O11 O 1.05716(7) 0.79520(5) 0.58119(4) 0.0290(2) Uani 1 1 d . . . . .
O12 O 1.09174(9) 0.96017(6) 0.58859(6) 0.0409(3) Uani 1 1 d . . . . .
C1 C 0.83973(8) 0.77138(6) 0.59079(5) 0.0175(2) Uani 1 1 d . . . . .
C2 C 0.85195(9) 0.71099(6) 0.56206(5) 0.0204(2) Uani 1 1 d . . . . .
H2 H 0.9122 0.6848 0.5688 0.025 Uiso 1 1 calc R U . . .
C3 C 0.77865(9) 0.68733(6) 0.52354(5) 0.0208(2) Uani 1 1 d . . . . .
C4 C 0.68985(9) 0.72585(6) 0.51590(5) 0.0201(2) Uani 1 1 d . . . . .
H4 H 0.6367 0.7094 0.4920 0.024 Uiso 1 1 calc R U . . .
C5 C 0.67701(9) 0.78792(6) 0.54246(5) 0.0174(2) Uani 1 1 d . . . . .
C6 C 0.75426(9) 0.81169(6) 0.57823(5) 0.0171(2) Uani 1 1 d . . . . .
C7 C 0.57884(8) 0.82836(6) 0.53510(5) 0.0172(2) Uani 1 1 d . . . . .
H7 H 0.5855 0.8693 0.5593 0.021 Uiso 1 1 calc R U . . .
C8 C 0.48550(8) 0.78874(6) 0.55468(5) 0.0167(2) Uani 1 1 d . . . . .
C9 C 0.41554(9) 0.75740(6) 0.51892(5) 0.0188(2) Uani 1 1 d . . . . .
H9 H 0.4233 0.7623 0.4800 0.023 Uiso 1 1 calc R U . . .
C10 C 0.33385(9) 0.71880(6) 0.53877(5) 0.0190(2) Uani 1 1 d . . . . .
C11 C 0.32295(9) 0.71324(6) 0.59588(5) 0.0190(2) Uani 1 1 d . . . . .
H11 H 0.2676 0.6874 0.6099 0.023 Uiso 1 1 calc R U . . .
C12 C 0.39136(8) 0.74480(6) 0.63314(5) 0.0170(2) Uani 1 1 d . . . . .
C13 C 0.47246(8) 0.78180(6) 0.61187(5) 0.0167(2) Uani 1 1 d . . . . .
C14 C 0.38799(9) 0.73613(6) 0.69564(5) 0.0183(2) Uani 1 1 d . . . . .
H14 H 0.4113 0.7803 0.7117 0.022 Uiso 1 1 calc R U . . .
C15 C 0.46778(8) 0.68417(6) 0.71439(5) 0.0172(2) Uani 1 1 d . . . . .
C16 C 0.46610(9) 0.61982(6) 0.69134(5) 0.0191(2) Uani 1 1 d . . . . .
H16 H 0.4115 0.6080 0.6665 0.023 Uiso 1 1 calc R U . . .
C17 C 0.54192(9) 0.57178(6) 0.70345(5) 0.0199(2) Uani 1 1 d . . . . .
C18 C 0.62255(9) 0.59145(6) 0.73859(5) 0.0193(2) Uani 1 1 d . . . . .
H18 H 0.6760 0.5600 0.7466 0.023 Uiso 1 1 calc R U . . .
C19 C 0.62750(8) 0.65595(6) 0.76250(5) 0.0172(2) Uani 1 1 d . . . . .
C20 C 0.54738(9) 0.70152(6) 0.75143(5) 0.0169(2) Uani 1 1 d . . . . .
C21 C 0.72259(9) 0.67969(6) 0.79419(5) 0.0180(2) Uani 1 1 d . . . . .
H21 H 0.7104 0.7280 0.8048 0.022 Uiso 1 1 calc R U . . .
C22 C 0.81491(8) 0.67904(6) 0.75602(5) 0.0174(2) Uani 1 1 d . . . . .
C23 C 0.87946(9) 0.62314(6) 0.75165(5) 0.0193(2) Uani 1 1 d . . . . .
H23 H 0.8694 0.5854 0.7754 0.023 Uiso 1 1 calc R U . . .
C24 C 0.95860(9) 0.62094(6) 0.71329(5) 0.0196(2) Uani 1 1 d . . . . .
C56 C 0.1745(3) 0.7054(2) 0.80248(18) 0.0231(7) Uani 0.6 1 d . . P A 2
H56A H 0.1752 0.6825 0.8390 0.028 Uiso 0.6 1 calc R U P A 2
H56B H 0.1167 0.6864 0.7803 0.028 Uiso 0.6 1 calc R U P A 2
C25 C 0.97202(9) 0.67714(6) 0.67922(5) 0.0191(2) Uani 1 1 d . . . . .
H25 H 1.0262 0.6770 0.6533 0.023 Uiso 1 1 calc R U . . .
C26 C 0.90775(8) 0.73386(6) 0.68215(5) 0.0169(2) Uani 1 1 d . . . . .
C27 C 0.83038(8) 0.73451(6) 0.72117(5) 0.0170(2) Uani 1 1 d . . . . .
C28 C 0.90949(8) 0.79074(6) 0.63943(5) 0.0171(2) Uani 1 1 d . . . . .
H28 H 0.8774 0.8311 0.6573 0.021 Uiso 1 1 calc R U . . .
C29 C 0.79738(11) 0.62131(7) 0.49200(6) 0.0279(3) Uani 1 1 d . . . . .
C30 C 0.88298(16) 0.63374(10) 0.45040(8) 0.0453(4) Uani 1 1 d . . . . .
H30A H 0.8611 0.6688 0.4239 0.068 Uiso 1 1 calc R U . . .
H30B H 0.8973 0.5917 0.4304 0.068 Uiso 1 1 calc R U . . .
H30C H 0.9453 0.6487 0.4703 0.068 Uiso 1 1 calc R U . . .
C31 C 0.70171(15) 0.59632(10) 0.46135(10) 0.0543(6) Uani 1 1 d . . . . .
H31A H 0.6468 0.5885 0.4879 0.081 Uiso 1 1 calc R U . . .
H31B H 0.7173 0.5539 0.4421 0.081 Uiso 1 1 calc R U . . .
H31C H 0.6793 0.6304 0.4342 0.081 Uiso 1 1 calc R U . . .
C32 C 0.83285(17) 0.56544(8) 0.53214(8) 0.0453(4) Uani 1 1 d . . . . .
H32A H 0.8980 0.5787 0.5500 0.068 Uiso 1 1 calc R U . . .
H32B H 0.8425 0.5232 0.5116 0.068 Uiso 1 1 calc R U . . .
H32C H 0.7807 0.5587 0.5605 0.068 Uiso 1 1 calc R U . . .
C33 C 0.25901(10) 0.68556(7) 0.49737(5) 0.0241(2) Uani 1 1 d . . . . .
C34 C 0.31867(13) 0.64158(10) 0.45675(8) 0.0442(4) Uani 1 1 d . . . . .
H34A H 0.3661 0.6701 0.4359 0.066 Uiso 1 1 calc R U . . .
H34B H 0.2704 0.6194 0.4309 0.066 Uiso 1 1 calc R U . . .
H34C H 0.3577 0.6071 0.4774 0.066 Uiso 1 1 calc R U . . .
C35 C 0.20020(12) 0.74128(9) 0.46576(7) 0.0362(3) Uani 1 1 d . . . . .
H35A H 0.1635 0.7698 0.4921 0.054 Uiso 1 1 calc R U . . .
H35B H 0.1508 0.7205 0.4398 0.054 Uiso 1 1 calc R U . . .
H35C H 0.2488 0.7691 0.4452 0.054 Uiso 1 1 calc R U . . .
C36 C 0.18026(11) 0.64051(8) 0.52600(6) 0.0311(3) Uani 1 1 d . . . . .
H36A H 0.2162 0.6068 0.5490 0.047 Uiso 1 1 calc R U . . .
H36B H 0.1377 0.6174 0.4979 0.047 Uiso 1 1 calc R U . . .
H36C H 0.1365 0.6685 0.5494 0.047 Uiso 1 1 calc R U . . .
C37 C 0.53570(10) 0.50253(7) 0.67541(6) 0.0273(3) Uani 1 1 d . . . . .
C38 C 0.54061(16) 0.51186(10) 0.61237(7) 0.0458(4) Uani 1 1 d . . . . .
H38A H 0.4827 0.5399 0.5996 0.069 Uiso 1 1 calc R U . . .
H38B H 0.5368 0.4675 0.5942 0.069 Uiso 1 1 calc R U . . .
H38C H 0.6054 0.5341 0.6030 0.069 Uiso 1 1 calc R U . . .
C39 C 0.43272(12) 0.46881(7) 0.68894(7) 0.0342(3) Uani 1 1 d . . . . .
H39A H 0.3760 0.4974 0.6753 0.051 Uiso 1 1 calc R U . . .
H39B H 0.4277 0.4632 0.7292 0.051 Uiso 1 1 calc R U . . .
H39C H 0.4287 0.4244 0.6709 0.051 Uiso 1 1 calc R U . . .
C40 C 0.62266(13) 0.45580(8) 0.69412(9) 0.0438(4) Uani 1 1 d . . . . .
H40A H 0.6886 0.4752 0.6832 0.066 Uiso 1 1 calc R U . . .
H40B H 0.6136 0.4113 0.6767 0.066 Uiso 1 1 calc R U . . .
H40C H 0.6218 0.4508 0.7345 0.066 Uiso 1 1 calc R U . . .
C41 C 1.02238(10) 0.55610(6) 0.70842(6) 0.0264(3) Uani 1 1 d . . . . .
C42 C 1.10631(14) 0.56241(9) 0.66548(9) 0.0456(4) Uani 1 1 d . . . . .
H42A H 1.0752 0.5735 0.6293 0.068 Uiso 1 1 calc R U . . .
H42B H 1.1435 0.5194 0.6629 0.068 Uiso 1 1 calc R U . . .
H42C H 1.1543 0.5984 0.6766 0.068 Uiso 1 1 calc R U . . .
C43 C 0.95093(15) 0.49826(9) 0.69014(10) 0.0475(4) Uani 1 1 d . . . . .
H43A H 0.8977 0.4918 0.7179 0.071 Uiso 1 1 calc R U . . .
H43B H 0.9909 0.4565 0.6865 0.071 Uiso 1 1 calc R U . . .
H43C H 0.9185 0.5096 0.6543 0.071 Uiso 1 1 calc R U . . .
C44 C 1.07097(15) 0.53736(9) 0.76507(8) 0.0436(4) Uani 1 1 d . . . . .
H44A H 1.1181 0.5734 0.7771 0.065 Uiso 1 1 calc R U . . .
H44B H 1.1090 0.4948 0.7617 0.065 Uiso 1 1 calc R U . . .
H44C H 1.0167 0.5320 0.7924 0.065 Uiso 1 1 calc R U . . .
C45 C 0.80495(11) 0.92584(7) 0.57942(6) 0.0275(3) Uani 1 1 d . . . . .
H45A H 0.7764 0.9373 0.5427 0.041 Uiso 1 1 calc R U . . .
H45B H 0.8756 0.9094 0.5756 0.041 Uiso 1 1 calc R U . . .
H45C H 0.8049 0.9662 0.6031 0.041 Uiso 1 1 calc R U . . .
C46 C 0.52760(12) 0.87215(7) 0.66904(6) 0.0300(3) Uani 1 1 d . . . . .
H46A H 0.5196 0.9045 0.6384 0.045 Uiso 1 1 calc R U . . .
H46B H 0.5852 0.8861 0.6932 0.045 Uiso 1 1 calc R U . . .
H46C H 0.4644 0.8711 0.6905 0.045 Uiso 1 1 calc R U . . .
C47 C 0.52467(15) 0.76962(8) 0.83133(6) 0.0376(4) Uani 1 1 d . . . . .
H47A H 0.4586 0.7927 0.8357 0.056 Uiso 1 1 calc R U . . .
H47B H 0.5787 0.7950 0.8511 0.056 Uiso 1 1 calc R U . . .
H47C H 0.5205 0.7237 0.8466 0.056 Uiso 1 1 calc R U . . .
C48 C 0.79163(12) 0.84143(7) 0.75887(6) 0.0306(3) Uani 1 1 d . . . . .
H48A H 0.8564 0.8612 0.7466 0.046 Uiso 1 1 calc R U . . .
H48B H 0.8008 0.8235 0.7965 0.046 Uiso 1 1 calc R U . . .
H48C H 0.7381 0.8764 0.7587 0.046 Uiso 1 1 calc R U . . .
C49 C 0.56171(9) 0.85354(6) 0.47588(5) 0.0192(2) Uani 1 1 d . . . . .
C50 C 0.52638(11) 0.92551(7) 0.47165(6) 0.0276(3) Uani 1 1 d . . . . .
H50A H 0.5814 0.9552 0.4868 0.033 Uiso 1 1 calc R U . . .
H50B H 0.4655 0.9313 0.4952 0.033 Uiso 1 1 calc R U . . .
C51 C 0.49887(11) 0.94895(7) 0.41350(6) 0.0286(3) Uani 1 1 d . . . . .
H51A H 0.5017 0.9990 0.4124 0.034 Uiso 1 1 calc R U . . .
H51B H 0.5511 0.9316 0.3877 0.034 Uiso 1 1 calc R U . . .
C52 C 0.39492(12) 0.92644(9) 0.39359(7) 0.0369(3) Uani 1 1 d . . . . .
C53 C 0.36053(18) 0.95187(12) 0.33783(9) 0.0564(6) Uani 1 1 d . . . . .
H53A H 0.4071 0.9349 0.3095 0.085 Uiso 1 1 calc R U . . .
H53B H 0.3613 1.0015 0.3378 0.085 Uiso 1 1 calc R U . . .
H53C H 0.2906 0.9358 0.3297 0.085 Uiso 1 1 calc R U . . .
C54 C 0.28258(10) 0.72290(7) 0.71941(6) 0.0255(3) Uani 1 1 d D . . . .
C55 C 0.2738(2) 0.68926(16) 0.77367(12) 0.0282(5) Uani 0.6 1 d . . P A 2
H55A H 0.3323 0.7033 0.7978 0.034 Uiso 0.6 1 calc R U P A 2
H55B H 0.2786 0.6396 0.7683 0.034 Uiso 0.6 1 calc R U P A 2
C57 C 0.15360(14) 0.78474(10) 0.81198(6) 0.0423(4) Uani 1 1 d . . . . .
C58 C 0.04746(17) 0.79982(10) 0.83073(8) 0.0494(5) Uani 1 1 d . . . . .
H58A H 0.0450 0.8459 0.8457 0.074 Uiso 1 1 calc R U . . .
H58B H 0.0284 0.7675 0.8596 0.074 Uiso 1 1 calc R U . . .
H58C H -0.0008 0.7959 0.7992 0.074 Uiso 1 1 calc R U . . .
C59 C 0.75049(9) 0.64150(7) 0.84728(5) 0.0206(2) Uani 1 1 d . . . . .
C60 C 0.80550(10) 0.68437(7) 0.89046(5) 0.0249(2) Uani 1 1 d . . . . .
H60A H 0.7541 0.7133 0.9089 0.030 Uiso 1 1 calc R U . . .
H60B H 0.8540 0.7148 0.8714 0.030 Uiso 1 1 calc R U . . .
C61 C 0.86474(11) 0.64511(8) 0.93473(5) 0.0293(3) Uani 1 1 d . . . . .
H61A H 0.8695 0.6730 0.9688 0.035 Uiso 1 1 calc R U . . .
H61B H 0.8259 0.6035 0.9437 0.035 Uiso 1 1 calc R U . . .
C62 C 0.97139(11) 0.62549(8) 0.91790(6) 0.0286(3) Uani 1 1 d . . . . .
C63 C 1.03773(13) 0.59112(8) 0.96060(7) 0.0365(3) Uani 1 1 d . . . . .
H63A H 1.0097 0.5461 0.9685 0.055 Uiso 1 1 calc R U . . .
H63B H 1.0393 0.6182 0.9947 0.055 Uiso 1 1 calc R U . . .
H63C H 1.1076 0.5865 0.9466 0.055 Uiso 1 1 calc R U . . .
C64 C 1.01818(9) 0.81168(6) 0.62413(5) 0.0202(2) Uani 1 1 d . . . . .
C65 C 1.07224(10) 0.85698(8) 0.66626(6) 0.0283(3) Uani 1 1 d . . . . .
H65A H 1.0808 0.8320 0.7016 0.034 Uiso 1 1 calc R U . . .
H65B H 1.0287 0.8971 0.6733 0.034 Uiso 1 1 calc R U . . .
C66 C 1.17682(10) 0.88038(8) 0.64702(6) 0.0294(3) Uani 1 1 d . . . . .
H66A H 1.2136 0.9028 0.6783 0.035 Uiso 1 1 calc R U . . .
H66B H 1.2176 0.8404 0.6360 0.035 Uiso 1 1 calc R U . . .
C67 C 1.16916(10) 0.92852(7) 0.59918(6) 0.0268(3) Uani 1 1 d . . . . .
C68 C 1.26342(13) 0.93602(9) 0.56538(7) 0.0392(3) Uani 1 1 d . . . . .
H68A H 1.2768 0.8935 0.5458 0.059 Uiso 1 1 calc R U . . .
H68B H 1.3222 0.9469 0.5898 0.059 Uiso 1 1 calc R U . . .
H68C H 1.2532 0.9726 0.5384 0.059 Uiso 1 1 calc R U . . .
C70 C 0.2928(4) 0.7234(3) 0.78573(17) 0.0406(11) Uani 0.4 1 d . . P A 1
H70A H 0.3297 0.6822 0.7985 0.049 Uiso 0.4 1 calc R U P A 1
H70B H 0.3331 0.7634 0.7979 0.049 Uiso 0.4 1 calc R U P A 1
O13 O 0.1872(3) 0.8433(2) 0.7964(2) 0.0541(10) Uani 0.4 1 d . . P B 1
C69 C 0.1869(6) 0.7256(3) 0.8113(3) 0.0325(14) Uani 0.4 1 d . . P A 1
H69A H 0.1390 0.6965 0.7896 0.039 Uiso 0.4 1 calc R U P A 1
H69B H 0.1910 0.7077 0.8496 0.039 Uiso 0.4 1 calc R U P A 1
O7' O 0.2023(6) 0.7247(5) 0.6960(4) 0.058(3) Uani 0.4 1 d D . P 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 0.0040 0.0020 '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 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C45 112.79(9) . . ?
C13 O2 C46 115.42(10) . . ?
C20 O3 C47 115.25(10) . . ?
C27 O4 C48 114.29(10) . . ?
C2 C1 C6 118.61(11) . . ?
C2 C1 C28 121.92(10) . . ?
C6 C1 C28 119.11(10) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.32(11) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C29 120.09(11) . . ?
C4 C3 C2 117.34(11) . . ?
C4 C3 C29 122.57(11) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.68(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C7 121.17(10) . . ?
C6 C5 C4 119.28(10) . . ?
C6 C5 C7 119.49(10) . . ?
O1 C6 C1 119.63(10) . . ?
O1 C6 C5 119.95(10) . . ?
C5 C6 C1 120.32(11) . . ?
C5 C7 H7 107.1 . . ?
C5 C7 C8 111.58(9) . . ?
C5 C7 C49 112.97(9) . . ?
C8 C7 H7 107.1 . . ?
C49 C7 H7 107.1 . . ?
C49 C7 C8 110.68(9) . . ?
C9 C8 C7 123.55(10) . . ?
C9 C8 C13 118.61(10) . . ?
C13 C8 C7 117.80(10) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.59(10) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C33 119.26(10) . . ?
C11 C10 C9 118.25(11) . . ?
C11 C10 C33 122.48(11) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.69(11) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C14 123.89(10) . . ?
C13 C12 C11 118.38(10) . . ?
C13 C12 C14 117.50(10) . . ?
O2 C13 C8 118.86(10) . . ?
O2 C13 C12 119.40(10) . . ?
C12 C13 C8 121.47(10) . . ?
C12 C14 H14 105.8 . . ?
C12 C14 C15 109.81(9) . . ?
C12 C14 C54 115.91(10) . . ?
C15 C14 H14 105.8 . . ?
C54 C14 H14 105.8 . . ?
C54 C14 C15 112.80(10) . . ?
C16 C15 C14 119.52(10) . . ?
C16 C15 C20 119.12(10) . . ?
C20 C15 C14 121.20(10) . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.20(11) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C37 118.97(11) . . ?
C18 C17 C16 117.38(11) . . ?
C18 C17 C37 123.56(11) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.24(11) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.57(10) . . ?
C18 C19 C21 121.34(10) . . ?
C20 C19 C21 119.71(10) . . ?
O3 C20 C15 118.47(10) . . ?
O3 C20 C19 121.06(10) . . ?
C15 C20 C19 120.34(10) . . ?
C19 C21 H21 107.0 . . ?
C19 C21 C22 109.69(9) . . ?
C19 C21 C59 116.75(10) . . ?
C22 C21 H21 107.0 . . ?
C59 C21 H21 107.0 . . ?
C59 C21 C22 108.93(9) . . ?
C23 C22 C21 122.33(10) . . ?
C23 C22 C27 118.83(11) . . ?
C27 C22 C21 118.66(10) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.84(11) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C41 118.92(11) . . ?
C25 C24 C23 117.87(11) . . ?
C25 C24 C41 123.13(11) . . ?
H56A C56 H56B 107.5 . . ?
C55 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
C55 C56 C57 114.8(3) . . ?
C57 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.71(11) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C28 122.60(10) . . ?
C27 C26 C25 118.81(10) . . ?
C27 C26 C28 118.06(10) . . ?
O4 C27 C22 119.12(10) . . ?
O4 C27 C26 119.71(10) . . ?
C26 C27 C22 120.92(10) . . ?
C1 C28 C26 108.70(9) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C64 115.14(9) . . ?
C26 C28 H28 106.5 . . ?
C26 C28 C64 112.86(9) . . ?
C64 C28 H28 106.5 . . ?
C3 C29 C30 108.25(12) . . ?
C3 C29 C32 110.33(12) . . ?
C30 C29 C32 108.34(14) . . ?
C31 C29 C3 112.46(12) . . ?
C31 C29 C30 109.42(15) . . ?
C31 C29 C32 107.96(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C34 109.68(11) . . ?
C10 C33 C35 108.81(11) . . ?
C10 C33 C36 112.22(11) . . ?
C34 C33 C35 110.03(13) . . ?
C36 C33 C34 108.09(13) . . ?
C36 C33 C35 107.99(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C37 C38 109.19(12) . . ?
C17 C37 C39 109.47(11) . . ?
C38 C37 C39 108.35(13) . . ?
C40 C37 C17 112.24(11) . . ?
C40 C37 C38 108.82(14) . . ?
C40 C37 C39 108.71(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 C43 108.56(12) . . ?
C24 C41 C44 110.31(12) . . ?
C42 C41 C24 112.34(11) . . ?
C42 C41 C43 107.69(14) . . ?
C42 C41 C44 109.56(14) . . ?
C43 C41 C44 108.25(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 H45A 109.5 . . ?
O1 C45 H45B 109.5 . . ?
O1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 H48A 109.5 . . ?
O4 C48 H48B 109.5 . . ?
O4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 C7 123.14(11) . . ?
O5 C49 C50 122.46(11) . . ?
C50 C49 C7 114.39(10) . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
C49 C50 C51 114.88(12) . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 113.84(12) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
O6 C52 C51 121.79(15) . . ?
O6 C52 C53 121.90(17) . . ?
C51 C52 C53 116.30(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 C54 C14 121.2(3) . . ?
O7 C54 C55 118.7(3) . . ?
C14 C54 C70 108.5(2) . . ?
C55 C54 C14 119.87(14) . . ?
O7' C54 C14 127.8(5) . . ?
O7' C54 C70 122.3(5) . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 C56 113.2(2) . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.8 . . ?
O8 C57 C56 113.7(3) . . ?
O8 C57 C58 132.7(2) . . ?
C58 C57 C56 113.5(2) . . ?
O13 C57 C58 103.2(3) . . ?
C69 C57 C58 121.0(4) . . ?
C69 C57 O13 135.6(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C59 C21 123.29(11) . . ?
O9 C59 C60 122.86(11) . . ?
C60 C59 C21 113.85(10) . . ?
C59 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C59 C60 C61 115.24(12) . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C60 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C60 113.63(11) . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
O10 C62 C61 120.90(13) . . ?
O10 C62 C63 122.03(14) . . ?
C63 C62 C61 117.07(13) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O11 C64 C28 122.75(11) . . ?
O11 C64 C65 122.48(11) . . ?
C65 C64 C28 114.73(10) . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C64 C65 C66 112.45(12) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C67 C66 C65 112.43(11) . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
O12 C67 C66 122.32(13) . . ?
O12 C67 C68 121.55(14) . . ?
C68 C67 C66 116.13(12) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C54 C70 H70A 109.6 . . ?
C54 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C69 C70 C54 110.2(4) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
C57 C69 C70 110.5(6) . . ?
C57 C69 H69A 109.5 . . ?
C57 C69 H69B 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.3876(14) . ?
O1 C45 1.4315(15) . ?
O2 C13 1.3786(13) . ?
O2 C46 1.4110(16) . ?
O3 C20 1.3834(14) . ?
O3 C47 1.4256(16) . ?
O4 C27 1.3826(14) . ?
O4 C48 1.4226(17) . ?
O5 C49 1.2070(15) . ?
O6 C52 1.206(2) . ?
O7 C54 1.214(3) . ?
O8 C57 1.215(3) . ?
O9 C59 1.2097(16) . ?
O10 C62 1.2081(18) . ?
O11 C64 1.2060(16) . ?
O12 C67 1.2087(18) . ?
C1 C2 1.3895(16) . ?
C1 C6 1.3961(16) . ?
C1 C28 1.5189(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3993(16) . ?
C3 C4 1.3927(17) . ?
C3 C29 1.5309(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3941(16) . ?
C5 C6 1.3939(15) . ?
C5 C7 1.5139(16) . ?
C7 H7 1.0000 . ?
C7 C8 1.5266(16) . ?
C7 C49 1.5247(15) . ?
C8 C9 1.3878(16) . ?
C8 C13 1.3995(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3993(16) . ?
C10 C11 1.3915(16) . ?
C10 C33 1.5297(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.3995(16) . ?
C12 C13 1.3892(16) . ?
C12 C14 1.5183(15) . ?
C14 H14 1.0000 . ?
C14 C15 1.5223(15) . ?
C14 C54 1.5187(17) . ?
C15 C16 1.3866(16) . ?
C15 C20 1.3979(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3954(16) . ?
C17 C18 1.3918(17) . ?
C17 C37 1.5267(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3988(16) . ?
C19 C20 1.3989(15) . ?
C19 C21 1.5165(16) . ?
C21 H21 1.0000 . ?
C21 C22 1.5267(16) . ?
C21 C59 1.5239(16) . ?
C22 C23 1.3919(16) . ?
C22 C27 1.3973(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.3974(16) . ?
C24 C25 1.3936(16) . ?
C24 C41 1.5311(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.512(5) . ?
C56 C57 1.606(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.3999(16) . ?
C26 C27 1.3906(15) . ?
C26 C28 1.5243(15) . ?
C28 H28 1.0000 . ?
C28 C64 1.5251(16) . ?
C29 C30 1.532(2) . ?
C29 C31 1.518(2) . ?
C29 C32 1.533(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(2) . ?
C33 C35 1.535(2) . ?
C33 C36 1.5308(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.534(2) . ?
C37 C39 1.537(2) . ?
C37 C40 1.522(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.524(2) . ?
C41 C43 1.532(2) . ?
C41 C44 1.540(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.4962(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5134(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.495(2) . ?
C52 C53 1.496(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.474(3) . ?
C54 C70 1.603(4) . ?
C54 O7' 1.178(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 C58 1.491(3) . ?
C57 O13 1.295(5) . ?
C57 C69 1.245(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.5120(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.5180(18) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.504(2) . ?
C62 C63 1.495(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.5169(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.5177(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.497(2) . ?
C67 C68 1.492(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.521(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C49 C50 C51 6.96(19) . . . . ?
O7 C54 C55 C56 -29.9(4) . . . . ?
O9 C59 C60 C61 20.05(18) . . . . ?
O11 C64 C65 C66 2.15(19) . . . . ?
C1 C2 C3 C4 -1.89(18) . . . . ?
C1 C2 C3 C29 178.46(12) . . . . ?
C1 C28 C64 O11 -21.95(17) . . . . ?
C1 C28 C64 C65 156.01(11) . . . . ?
C2 C1 C6 O1 -176.18(10) . . . . ?
C2 C1 C6 C5 7.48(16) . . . . ?
C2 C1 C28 C26 -54.98(14) . . . . ?
C2 C1 C28 C64 72.75(14) . . . . ?
C2 C3 C4 C5 4.38(18) . . . . ?
C2 C3 C29 C30 -70.77(16) . . . . ?
C2 C3 C29 C31 168.22(15) . . . . ?
C2 C3 C29 C32 47.62(18) . . . . ?
C3 C4 C5 C6 -0.96(17) . . . . ?
C3 C4 C5 C7 -178.22(11) . . . . ?
C4 C3 C29 C30 109.60(15) . . . . ?
C4 C3 C29 C31 -11.4(2) . . . . ?
C4 C3 C29 C32 -132.01(15) . . . . ?
C4 C5 C6 O1 178.55(10) . . . . ?
C4 C5 C6 C1 -5.12(16) . . . . ?
C4 C5 C7 C8 60.16(14) . . . . ?
C4 C5 C7 C49 -65.31(14) . . . . ?
C5 C7 C8 C9 -103.19(12) . . . . ?
C5 C7 C8 C13 74.37(13) . . . . ?
C5 C7 C49 O5 42.70(16) . . . . ?
C5 C7 C49 C50 -136.19(11) . . . . ?
C6 C1 C2 C3 -3.95(18) . . . . ?
C6 C1 C28 C26 118.03(11) . . . . ?
C6 C1 C28 C64 -114.24(12) . . . . ?
C6 C5 C7 C8 -117.10(11) . . . . ?
C6 C5 C7 C49 117.44(11) . . . . ?
C7 C5 C6 O1 -4.14(15) . . . . ?
C7 C5 C6 C1 172.19(10) . . . . ?
C7 C8 C9 C10 176.81(11) . . . . ?
C7 C8 C13 O2 -4.04(15) . . . . ?
C7 C8 C13 C12 -178.01(10) . . . . ?
C7 C49 C50 C51 -174.14(11) . . . . ?
C8 C7 C49 O5 -83.25(14) . . . . ?
C8 C7 C49 C50 97.87(12) . . . . ?
C8 C9 C10 C11 1.04(17) . . . . ?
C8 C9 C10 C33 179.87(11) . . . . ?
C9 C8 C13 O2 173.64(10) . . . . ?
C9 C8 C13 C12 -0.33(17) . . . . ?
C9 C10 C11 C12 -0.30(17) . . . . ?
C9 C10 C33 C34 54.95(17) . . . . ?
C9 C10 C33 C35 -65.46(15) . . . . ?
C9 C10 C33 C36 175.10(12) . . . . ?
C10 C11 C12 C13 -0.72(17) . . . . ?
C10 C11 C12 C14 -175.17(11) . . . . ?
C11 C10 C33 C34 -126.27(14) . . . . ?
C11 C10 C33 C35 113.32(14) . . . . ?
C11 C10 C33 C36 -6.11(17) . . . . ?
C11 C12 C13 O2 -172.90(10) . . . . ?
C11 C12 C13 C8 1.04(17) . . . . ?
C11 C12 C14 C15 99.15(13) . . . . ?
C11 C12 C14 C54 -30.12(16) . . . . ?
C12 C14 C15 C16 -55.73(14) . . . . ?
C12 C14 C15 C20 119.53(12) . . . . ?
C12 C14 C54 O7 -17.2(3) . . . . ?
C12 C14 C54 C55 157.14(18) . . . . ?
C12 C14 C54 C70 -173.9(3) . . . . ?
C12 C14 C54 O7' -7.6(7) . . . . ?
C13 C8 C9 C10 -0.73(17) . . . . ?
C13 C12 C14 C15 -75.36(13) . . . . ?
C13 C12 C14 C54 155.38(11) . . . . ?
C14 C12 C13 O2 1.91(16) . . . . ?
C14 C12 C13 C8 175.85(10) . . . . ?
C14 C15 C16 C17 174.72(11) . . . . ?
C14 C15 C20 O3 4.47(16) . . . . ?
C14 C15 C20 C19 -171.50(10) . . . . ?
C14 C54 C55 C56 155.6(2) . . . . ?
C14 C54 C70 C69 167.8(4) . . . . ?
C15 C14 C54 O7 -145.0(3) . . . . ?
C15 C14 C54 C55 29.3(2) . . . . ?
C15 C14 C54 C70 58.4(3) . . . . ?
C15 C14 C54 O7' -135.4(7) . . . . ?
C15 C16 C17 C18 -2.05(18) . . . . ?
C15 C16 C17 C37 -178.74(11) . . . . ?
C16 C15 C20 O3 179.75(10) . . . . ?
C16 C15 C20 C19 3.78(16) . . . . ?
C16 C17 C18 C19 1.70(18) . . . . ?
C16 C17 C37 C38 60.56(16) . . . . ?
C16 C17 C37 C39 -57.90(16) . . . . ?
C16 C17 C37 C40 -178.69(14) . . . . ?
C17 C18 C19 C20 1.32(17) . . . . ?
C17 C18 C19 C21 -171.52(11) . . . . ?
C18 C17 C37 C38 -115.91(15) . . . . ?
C18 C17 C37 C39 125.63(13) . . . . ?
C18 C17 C37 C40 4.84(19) . . . . ?
C18 C19 C20 O3 -179.95(10) . . . . ?
C18 C19 C20 C15 -4.09(16) . . . . ?
C18 C19 C21 C22 60.11(14) . . . . ?
C18 C19 C21 C59 -64.39(14) . . . . ?
C19 C21 C22 C23 -91.75(13) . . . . ?
C19 C21 C22 C27 83.23(13) . . . . ?
C19 C21 C59 O9 28.83(17) . . . . ?
C19 C21 C59 C60 -150.35(10) . . . . ?
C20 C15 C16 C17 -0.65(17) . . . . ?
C20 C19 C21 C22 -112.65(11) . . . . ?
C20 C19 C21 C59 122.85(12) . . . . ?
C21 C19 C20 O3 -6.99(16) . . . . ?
C21 C19 C20 C15 168.87(10) . . . . ?
C21 C22 C23 C24 174.62(11) . . . . ?
C21 C22 C27 O4 0.03(16) . . . . ?
C21 C22 C27 C26 -174.22(10) . . . . ?
C21 C59 C60 C61 -160.77(11) . . . . ?
C22 C21 C59 O9 -96.05(13) . . . . ?
C22 C21 C59 C60 84.77(12) . . . . ?
C22 C23 C24 C25 0.44(18) . . . . ?
C22 C23 C24 C41 -176.34(11) . . . . ?
C23 C22 C27 O4 175.19(10) . . . . ?
C23 C22 C27 C26 0.94(17) . . . . ?
C23 C24 C25 C26 -1.14(18) . . . . ?
C23 C24 C41 C42 -179.11(14) . . . . ?
C23 C24 C41 C43 61.90(17) . . . . ?
C23 C24 C41 C44 -56.56(16) . . . . ?
C24 C25 C26 C27 1.72(17) . . . . ?
C24 C25 C26 C28 -169.82(11) . . . . ?
C25 C24 C41 C42 4.28(19) . . . . ?
C25 C24 C41 C43 -114.70(15) . . . . ?
C25 C24 C41 C44 126.84(14) . . . . ?
C25 C26 C27 O4 -175.82(10) . . . . ?
C25 C26 C27 C22 -1.61(17) . . . . ?
C25 C26 C28 C1 85.40(13) . . . . ?
C25 C26 C28 C64 -43.61(15) . . . . ?
C26 C28 C64 O11 103.66(14) . . . . ?
C26 C28 C64 C65 -78.38(13) . . . . ?
C27 C22 C23 C24 -0.35(17) . . . . ?
C27 C26 C28 C1 -86.19(12) . . . . ?
C27 C26 C28 C64 144.79(11) . . . . ?
C28 C1 C2 C3 169.09(11) . . . . ?
C28 C1 C6 O1 10.57(15) . . . . ?
C28 C1 C6 C5 -165.77(10) . . . . ?
C28 C26 C27 O4 -3.90(16) . . . . ?
C28 C26 C27 C22 170.32(10) . . . . ?
C28 C64 C65 C66 -175.82(11) . . . . ?
C29 C3 C4 C5 -175.98(12) . . . . ?
C33 C10 C11 C12 -179.09(11) . . . . ?
C37 C17 C18 C19 178.23(12) . . . . ?
C41 C24 C25 C26 175.50(11) . . . . ?
C45 O1 C6 C1 79.75(13) . . . . ?
C45 O1 C6 C5 -103.89(12) . . . . ?
C46 O2 C13 C8 96.67(13) . . . . ?
C46 O2 C13 C12 -89.23(13) . . . . ?
C47 O3 C20 C15 109.05(14) . . . . ?
C47 O3 C20 C19 -75.02(15) . . . . ?
C48 O4 C27 C22 93.51(13) . . . . ?
C48 O4 C27 C26 -92.17(13) . . . . ?
C49 C7 C8 C9 23.54(15) . . . . ?
C49 C7 C8 C13 -158.91(10) . . . . ?
C49 C50 C51 C52 79.20(16) . . . . ?
C50 C51 C52 O6 -2.7(3) . . . . ?
C50 C51 C52 C53 176.10(17) . . . . ?
C54 C14 C15 C16 75.20(14) . . . . ?
C54 C14 C15 C20 -109.54(13) . . . . ?
C54 C70 C69 C57 -81.8(6) . . . . ?
C55 C56 C57 O8 -14.2(4) . . . . ?
C55 C56 C57 C58 169.3(2) . . . . ?
C57 C56 C55 C54 -56.4(4) . . . . ?
C58 C57 C69 C70 174.9(3) . . . . ?
C59 C21 C22 C23 37.16(15) . . . . ?
C59 C21 C22 C27 -147.86(11) . . . . ?
C59 C60 C61 C62 84.91(15) . . . . ?
C60 C61 C62 O10 -4.2(2) . . . . ?
C60 C61 C62 C63 175.64(13) . . . . ?
C64 C65 C66 C67 68.63(16) . . . . ?
C65 C66 C67 O12 20.8(2) . . . . ?
C65 C66 C67 C68 -159.94(13) . . . . ?
O13 C57 C69 C70 0.1(9) . . . . ?
O7' C54 C70 C69 0.7(9) . . . . ?
