#------------------------------------------------------------------------------
#$Date: 2021-07-07 04:13:08 +0300 (Wed, 07 Jul 2021) $
#$Revision: 267313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563994.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_1563994
loop_
_publ_author_name
'Iadevaia, Giulia'
'Swain, Jonathan A.'
'Núñez-Villanueva, Diego'
'Bond, Andrew D.'
'Hunter, Christopher A.'
_publ_section_title
;
 Folding and duplex formation in mixed sequence recognition-encoded
 m-phenylene ethynylene polymers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02288A
_journal_year                    2021
_chemical_formula_moiety         'C56 H55 O7 P'
_chemical_formula_sum            'C56 H55 O7 P'
_chemical_formula_weight         870.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3188(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5550(7)
_cell_length_b                   11.5883(3)
_cell_length_c                   37.9435(10)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.46
_cell_measurement_theta_min      2.45
_cell_volume                     10249.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            58401
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.813
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_min         3.792
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2389P)²+31.1800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3870
_refine_ls_wR_factor_ref         0.4299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5679
_reflns_number_total             9082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02288a2.cif
_cod_data_source_block           CH_B2_0023
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563994
_cambridge_user_name             'Giulia Iadevaia'
_cambridge_user_crsid            gi229
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JS208_DAD
_cambridge_data_id               CH_B2_0023
_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_min   0.833
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P1 P 0.29527(8) 0.49365(18) 0.29923(4) 0.0843(6) Uani 1 1 d . . . . .
O1 O 0.2665(2) 0.3794(5) 0.28967(12) 0.0992(16) Uani 1 1 d . . . . .
O2 O 0.2094(3) -0.1451(5) 0.49907(18) 0.1231(19) Uani 1 1 d . . . . .
O3 O 0.2232(3) -0.1088(4) 0.44400(17) 0.1199(19) Uani 1 1 d . . . . .
O4 O 0.3340(2) 0.2009(5) 0.73661(12) 0.1030(17) Uani 1 1 d . . . . .
H4 H 0.300289 0.173887 0.727721 0.155 Uiso 1 1 d R U . . .
O5 O 0.4275(3) 1.2406(6) 0.39452(19) 0.125(2) Uani 1 1 d . . . . .
O6 O 0.4684(2) 1.3311(5) 0.44837(18) 0.121(2) Uani 1 1 d . . . . .
O7 O 0.6197(3) 1.1979(6) 0.69093(13) 0.126(2) Uani 1 1 d . . . . .
H7 H 0.634827 1.198738 0.714388 0.189 Uiso 1 1 d R U . . .
C1 C 0.3113(2) 0.5222(6) 0.34807(15) 0.0690(15) Uani 1 1 d . . . . .
C2 C 0.3081(2) 0.4310(5) 0.37063(16) 0.0668(14) Uani 1 1 d . . . . .
H2A H 0.297583 0.356589 0.360179 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3203(2) 0.4476(5) 0.40925(15) 0.0654(14) Uani 1 1 d . . . . .
C4 C 0.3352(2) 0.5570(5) 0.42412(16) 0.0684(15) Uani 1 1 d . . . . .
H4B H 0.342521 0.569141 0.449956 0.082 Uiso 1 1 calc R U . . .
C5 C 0.3395(2) 0.6483(5) 0.40177(15) 0.0666(14) Uani 1 1 d . . . . .
C6 C 0.3277(2) 0.6313(5) 0.36343(15) 0.0668(14) Uani 1 1 d . . . . .
H6A H 0.330764 0.693794 0.347981 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3172(2) 0.3538(6) 0.43277(16) 0.0694(15) Uani 1 1 d . . . . .
C8 C 0.3135(2) 0.2787(6) 0.45318(17) 0.0699(15) Uani 1 1 d . . . . .
C9 C 0.3053(2) 0.1946(5) 0.47855(16) 0.0672(14) Uani 1 1 d . . . . .
C10 C 0.3262(2) 0.2172(6) 0.51719(16) 0.0699(15) Uani 1 1 d . . . . .
H10A H 0.348053 0.284982 0.525921 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3151(2) 0.1415(6) 0.54234(16) 0.0703(15) Uani 1 1 d . . . . .
C12 C 0.2842(3) 0.0442(6) 0.52955(18) 0.0739(16) Uani 1 1 d . . . . .
H12A H 0.276223 -0.007297 0.546780 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2641(3) 0.0185(6) 0.49216(18) 0.0753(16) Uani 1 1 d . . . . .
C14 C 0.2757(3) 0.0958(6) 0.46647(17) 0.0726(16) Uani 1 1 d . . . . .
H14A H 0.262720 0.078295 0.440707 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2306(4) -0.0875(7) 0.4801(2) 0.096(2) Uani 1 1 d . . . . .
C16 C 0.1952(6) -0.2093(8) 0.4282(3) 0.161(5) Uani 1 1 d D . . . .
H16A H 0.155931 -0.210525 0.430186 0.193 Uiso 1 1 calc R U . . .
H16B H 0.216188 -0.277465 0.441416 0.193 Uiso 1 1 calc R U . . .
C17 C 0.1922(5) -0.2135(9) 0.3868(3) 0.167(5) Uani 1 1 d D . . . .
H17A H 0.231497 -0.207532 0.384466 0.200 Uiso 1 1 calc R U . . .
C18 C 0.1640(7) -0.3287(9) 0.3706(4) 0.218(7) Uani 1 1 d D . . . .
H18A H 0.161485 -0.333774 0.344410 0.327 Uiso 1 1 calc R U . . .
H18B H 0.187098 -0.392908 0.384335 0.327 Uiso 1 1 calc R U . . .
H18C H 0.125318 -0.332796 0.372902 0.327 Uiso 1 1 calc R U . . .
C19 C 0.1540(10) -0.1120(10) 0.3662(4) 0.301(14) Uani 1 1 d D . . . .
H19A H 0.171867 -0.038564 0.376506 0.451 Uiso 1 1 calc R U . . .
H19B H 0.149983 -0.115652 0.339746 0.451 Uiso 1 1 calc R U . . .
H19C H 0.116035 -0.117656 0.369496 0.451 Uiso 1 1 calc R U . . .
C20 C 0.3349(3) 0.1700(6) 0.58109(19) 0.0784(17) Uani 1 1 d . . . . .
C21 C 0.3509(3) 0.2000(7) 0.6128(2) 0.0838(18) Uani 1 1 d . . . . .
C22 C 0.3709(3) 0.2354(6) 0.65136(17) 0.0770(17) Uani 1 1 d . . . . .
C23 C 0.3422(3) 0.1994(6) 0.67502(16) 0.0778(17) Uani 1 1 d . . . . .
H23A H 0.309227 0.151763 0.666044 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3608(3) 0.2321(6) 0.71177(18) 0.0812(18) Uani 1 1 d . . . . .
C25 C 0.4094(3) 0.3017(7) 0.7252(2) 0.094(2) Uani 1 1 d . . . . .
H25A H 0.422167 0.324930 0.750448 0.113 Uiso 1 1 calc R U . . .
C26 C 0.4385(4) 0.3362(8) 0.7017(2) 0.116(3) Uani 1 1 d . . . . .
H26A H 0.472578 0.380734 0.710660 0.140 Uiso 1 1 calc R U . . .
C27 C 0.4179(4) 0.3056(9) 0.6647(2) 0.111(3) Uani 1 1 d . . . . .
H27A H 0.436694 0.333821 0.648066 0.133 Uiso 1 1 calc R U . . .
C28 C 0.3573(3) 0.7574(6) 0.41846(16) 0.0737(16) Uani 1 1 d . . . . .
C29 C 0.3740(3) 0.8456(6) 0.43453(16) 0.0714(15) Uani 1 1 d . . . . .
C30 C 0.3983(2) 0.9516(6) 0.45383(17) 0.0740(17) Uani 1 1 d . . . . .
C31 C 0.4127(2) 0.9566(6) 0.49177(18) 0.0774(17) Uani 1 1 d . . . . .
H31A H 0.404919 0.893364 0.505374 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4401(2) 1.0603(5) 0.51083(16) 0.0690(15) Uani 1 1 d . . . . .
C33 C 0.4492(2) 1.1487(6) 0.48895(18) 0.0761(17) Uani 1 1 d . . . . .
H33A H 0.468114 1.216163 0.500980 0.091 Uiso 1 1 calc R U . . .
C34 C 0.4329(3) 1.1452(6) 0.4517(2) 0.0803(18) Uani 1 1 d . . . . .
C35 C 0.4075(3) 1.0461(6) 0.43342(19) 0.0758(16) Uani 1 1 d . . . . .
H35A H 0.396292 1.042276 0.407095 0.091 Uiso 1 1 calc R U . . .
C36 C 0.4419(3) 1.2413(7) 0.4279(3) 0.094(2) Uani 1 1 d . . . . .
C37 C 0.4782(4) 1.4208(8) 0.4232(3) 0.145(4) Uani 1 1 d D . . . .
H37A H 0.498179 1.387062 0.406698 0.174 Uiso 1 1 calc R U . . .
H37B H 0.441039 1.452815 0.407578 0.174 Uiso 1 1 calc R U . . .
C38 C 0.5134(4) 1.5125(9) 0.4461(3) 0.191(7) Uani 1 1 d D . . . .
H38A H 0.490126 1.546858 0.460919 0.229 Uiso 1 1 calc R U . . .
C39 C 0.5243(5) 1.6101(8) 0.4215(3) 0.160(5) Uani 1 1 d D . . . .
H39A H 0.547844 1.670293 0.437321 0.239 Uiso 1 1 calc R U . . .
H39B H 0.544518 1.578856 0.405103 0.239 Uiso 1 1 calc R U . . .
H39C H 0.487616 1.643197 0.406595 0.239 Uiso 1 1 calc R U . . .
C40 C 0.5696(4) 1.4719(9) 0.4740(2) 0.140(4) Uani 1 1 d D . . . .
H40A H 0.590168 1.538221 0.488018 0.211 Uiso 1 1 calc R U . . .
H40B H 0.561402 1.416345 0.491172 0.211 Uiso 1 1 calc R U . . .
H40C H 0.593310 1.434872 0.460748 0.211 Uiso 1 1 calc R U . . .
C41 C 0.4569(3) 1.0616(6) 0.5498(2) 0.0805(18) Uani 1 1 d . . . . .
C42 C 0.4734(3) 1.0611(6) 0.58423(18) 0.0814(19) Uani 1 1 d . . . . .
C43 C 0.4978(3) 1.0681(7) 0.6228(2) 0.092(2) Uani 1 1 d . . . . .
C44 C 0.5485(3) 1.1303(6) 0.63972(18) 0.0835(18) Uani 1 1 d . . . . .
H44A H 0.566923 1.169835 0.624699 0.100 Uiso 1 1 calc R U . . .
C45 C 0.5709(3) 1.1346(7) 0.67666(19) 0.0860(19) Uani 1 1 d . . . . .
C46 C 0.5456(4) 1.0791(9) 0.6993(2) 0.111(3) Uani 1 1 d . . . . .
H46A H 0.563452 1.079737 0.725476 0.133 Uiso 1 1 calc R U . . .
C47 C 0.4959(5) 1.0240(10) 0.6847(3) 0.138(4) Uani 1 1 d . . . . .
H47A H 0.476769 0.991406 0.700573 0.166 Uiso 1 1 calc R U . . .
C48 C 0.4711(4) 1.0138(9) 0.6453(3) 0.127(3) Uani 1 1 d . . . . .
H48A H 0.437007 0.970516 0.634865 0.152 Uiso 1 1 calc R U . . .
C49 C 0.3625(3) 0.4992(7) 0.29071(19) 0.091(2) Uani 1 1 d D U . . .
H49A H 0.356102 0.495035 0.263644 0.110 Uiso 1 1 calc R U . . .
H49B H 0.381625 0.573553 0.299851 0.110 Uiso 1 1 calc R U . . .
C50 C 0.4013(3) 0.3999(8) 0.3100(3) 0.128(3) Uani 1 1 d D U . . .
H50A H 0.382883 0.325635 0.300049 0.153 Uiso 1 1 calc R U . . .
H50B H 0.406215 0.402063 0.336920 0.153 Uiso 1 1 calc R U . . .
C51 C 0.4602(4) 0.4074(11) 0.3042(4) 0.170(5) Uani 1 1 d D U . . .
H51A H 0.455242 0.418273 0.277457 0.204 Uiso 1 1 calc R U . . .
H51B H 0.481549 0.474666 0.317856 0.204 Uiso 1 1 calc R U . . .
C52 C 0.4942(7) 0.2972(16) 0.3180(7) 0.281(10) Uani 1 1 d D U . . .
H52A H 0.531735 0.302636 0.314183 0.421 Uiso 1 1 calc R U . . .
H52B H 0.499398 0.287213 0.344511 0.421 Uiso 1 1 calc R U . . .
H52C H 0.473145 0.230936 0.304195 0.421 Uiso 1 1 calc R U . . .
C53 C 0.2516(3) 0.6137(8) 0.2743(2) 0.108(2) Uani 0.738(12) 1 d D U P A 1
H53A H 0.228785 0.642206 0.289896 0.129 Uiso 0.738(12) 1 calc R U P A 1
H53B H 0.278216 0.676490 0.273046 0.129 Uiso 0.738(12) 1 calc R U P A 1
C54 C 0.2098(7) 0.597(3) 0.2348(3) 0.271(13) Uani 0.738(12) 1 d D U P A 1
H54A H 0.179336 0.542033 0.235870 0.325 Uiso 0.738(12) 1 calc R U P A 1
H54B H 0.191206 0.671436 0.225627 0.325 Uiso 0.738(12) 1 calc R U P A 1
C55 C 0.2382(9) 0.551(3) 0.2075(3) 0.284(15) Uani 0.738(12) 1 d D U P A 1
H55A H 0.246335 0.468061 0.211824 0.340 Uiso 0.738(12) 1 calc R U P A 1
H55B H 0.274990 0.592073 0.211120 0.340 Uiso 0.738(12) 1 calc R U P A 1
C56 C 0.1975(6) 0.5711(14) 0.1667(2) 0.149(6) Uani 0.738(12) 1 d D U P A 1
H56A H 0.215973 0.541768 0.149113 0.224 Uiso 0.738(12) 1 calc R U P A 1
H56B H 0.161245 0.530107 0.163195 0.224 Uiso 0.738(12) 1 calc R U P A 1
H56C H 0.189834 0.653836 0.162493 0.224 Uiso 0.738(12) 1 calc R U P A 1
C53A C 0.2516(3) 0.6137(8) 0.2743(2) 0.108(2) Uani 0.262(12) 1 d D U P A 2
H53C H 0.272176 0.687680 0.281597 0.129 Uiso 0.262(12) 1 calc R U P A 2
H53D H 0.242675 0.603517 0.247178 0.129 Uiso 0.262(12) 1 calc R U P A 2
C54A C 0.1959(7) 0.6127(18) 0.2851(7) 0.087(8) Uani 0.262(12) 1 d D U P A 2
H54C H 0.173693 0.541907 0.275330 0.104 Uiso 0.262(12) 1 calc R U P A 2
H54D H 0.205570 0.612439 0.312439 0.104 Uiso 0.262(12) 1 calc R U P A 2
C55A C 0.1594(8) 0.7194(19) 0.2691(9) 0.113(11) Uani 0.262(12) 1 d D U P A 2
H55C H 0.158916 0.732259 0.243185 0.136 Uiso 0.262(12) 1 calc R U P A 2
H55D H 0.176321 0.788357 0.283853 0.136 Uiso 0.262(12) 1 calc R U P A 2
C56A C 0.0976(7) 0.702(3) 0.2699(10) 0.127(12) Uani 0.262(12) 1 d D U P A 2
H56D H 0.074527 0.770004 0.259689 0.190 Uiso 0.262(12) 1 calc R U P A 2
H56E H 0.080767 0.633850 0.255036 0.190 Uiso 0.262(12) 1 calc R U P A 2
H56F H 0.098136 0.689831 0.295619 0.190 Uiso 0.262(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O1 P1 C49 112.6(3) . . ?
O1 P1 C1 110.3(3) . . ?
C49 P1 C1 105.4(3) . . ?
O1 P1 C53A 113.2(4) . . ?
C49 P1 C53A 107.8(4) . . ?
C1 P1 C53A 107.2(3) . . ?
O1 P1 C53 113.2(4) . . ?
C49 P1 C53 107.8(4) . . ?
C1 P1 C53 107.2(3) . . ?
C15 O3 C16 118.9(7) . . ?
C24 O4 H4 116.6 . . ?
C36 O6 C37 108.6(7) . . ?
C45 O7 H7 117.5 . . ?
C2 C1 C6 120.0(5) . . ?
C2 C1 P1 117.5(5) . . ?
C6 C1 P1 122.5(4) . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 C7 120.1(5) . . ?
C2 C3 C7 120.7(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4B 119.6 . . ?
C3 C4 H4B 119.6 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 C28 118.7(5) . . ?
C6 C5 C28 121.4(5) . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C3 177.1(6) . . ?
C7 C8 C9 174.9(6) . . ?
C14 C9 C10 119.2(6) . . ?
C14 C9 C8 121.5(6) . . ?
C10 C9 C8 119.3(6) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 C20 121.9(6) . . ?
C10 C11 C20 118.9(6) . . ?
C11 C12 C13 121.6(6) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C14 119.1(6) . . ?
C12 C13 C15 119.1(6) . . ?
C14 C13 C15 121.8(7) . . ?
C9 C14 C13 120.2(6) . . ?
C9 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
O2 C15 O3 123.9(8) . . ?
O2 C15 C13 125.2(8) . . ?
O3 C15 C13 110.7(7) . . ?
O3 C16 C17 108.9(8) . . ?
O3 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
O3 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 107.7(8) . . ?
C18 C17 C19 109.3(7) . . ?
C16 C17 C19 108.4(8) . . ?
C18 C17 H17A 110.5 . . ?
C16 C17 H17A 110.5 . . ?
C19 C17 H17A 110.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C11 176.4(8) . . ?
C20 C21 C22 179.3(8) . . ?
C23 C22 C27 119.0(6) . . ?
C23 C22 C21 119.7(6) . . ?
C27 C22 C21 121.3(6) . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
O4 C24 C23 123.4(6) . . ?
O4 C24 C25 116.5(6) . . ?
C23 C24 C25 120.1(6) . . ?
C26 C25 C24 119.6(7) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 119.2(8) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C22 C27 C26 121.7(7) . . ?
C22 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C29 C28 C5 175.8(7) . . ?
C28 C29 C30 176.1(6) . . ?
C31 C30 C35 121.0(6) . . ?
C31 C30 C29 119.5(6) . . ?
C35 C30 C29 119.5(6) . . ?
C30 C31 C32 118.9(7) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C33 C32 C41 125.2(6) . . ?
C33 C32 C31 116.8(6) . . ?
C41 C32 C31 118.0(6) . . ?
C34 C33 C32 124.1(6) . . ?
C34 C33 H33A 118.0 . . ?
C32 C33 H33A 118.0 . . ?
C33 C34 C35 119.3(6) . . ?
C33 C34 C36 124.2(7) . . ?
C35 C34 C36 116.4(7) . . ?
C34 C35 C30 119.8(6) . . ?
C34 C35 H35A 120.1 . . ?
C30 C35 H35A 120.1 . . ?
O5 C36 O6 123.0(8) . . ?
O5 C36 C34 125.5(8) . . ?
O6 C36 C34 111.5(7) . . ?
C38 C37 O6 108.0(7) . . ?
C38 C37 H37A 110.1 . . ?
O6 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
O6 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 C40 115.0(8) . . ?
C37 C38 C39 110.7(7) . . ?
C40 C38 C39 110.7(7) . . ?
C37 C38 H38A 106.6 . . ?
C40 C38 H38A 106.6 . . ?
C39 C38 H38A 106.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C32 177.9(6) . . ?
C41 C42 C43 173.1(8) . . ?
C48 C43 C42 119.4(8) . . ?
C48 C43 C44 118.4(7) . . ?
C42 C43 C44 122.2(7) . . ?
C45 C44 C43 120.7(7) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 O7 117.2(6) . . ?
C44 C45 C46 121.6(7) . . ?
O7 C45 C46 121.3(7) . . ?
C47 C46 C45 120.0(7) . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C46 C47 C48 120.5(9) . . ?
C46 C47 H47A 119.8 . . ?
C48 C47 H47A 119.8 . . ?
C43 C48 C47 118.7(9) . . ?
C43 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C50 C49 P1 111.1(5) . . ?
C50 C49 H49A 109.4 . . ?
P1 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
P1 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 111.2(7) . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C52 C51 C50 109.9(8) . . ?
C52 C51 H51A 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 P1 120.6(12) . . ?
C54 C53 H53A 107.2 . . ?
P1 C53 H53A 107.2 . . ?
C54 C53 H53B 107.2 . . ?
P1 C53 H53B 107.2 . . ?
H53A C53 H53B 106.8 . . ?
C55 C54 C53 113.7(10) . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 109.7(9) . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54A C53A P1 106.4(7) . . ?
C54A C53A H53C 110.4 . . ?
P1 C53A H53C 110.4 . . ?
C54A C53A H53D 110.4 . . ?
P1 C53A H53D 110.4 . . ?
H53C C53A H53D 108.6 . . ?
C55A C54A C53A 110.2(9) . . ?
C55A C54A H54C 109.6 . . ?
C53A C54A H54C 109.6 . . ?
C55A C54A H54D 109.6 . . ?
C53A C54A H54D 109.6 . . ?
H54C C54A H54D 108.1 . . ?
C54A C55A C56A 109.9(10) . . ?
C54A C55A H55C 109.7 . . ?
C56A C55A H55C 109.7 . . ?
C54A C55A H55D 109.7 . . ?
C56A C55A H55D 109.7 . . ?
H55C C55A H55D 108.2 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
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
P1 O1 1.491(5) . ?
P1 C49 1.781(7) . ?
P1 C1 1.800(6) . ?
P1 C53A 1.828(9) . ?
P1 C53 1.828(9) . ?
O2 C15 1.214(9) . ?
O3 C15 1.345(10) . ?
O3 C16 1.390(10) . ?
O4 C24 1.357(8) . ?
O4 H4 0.8501 . ?
O5 C36 1.204(9) . ?
O6 C36 1.338(10) . ?
O6 C37 1.481(10) . ?
O7 C45 1.365(9) . ?
O7 H7 0.8499 . ?
C1 C2 1.378(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.414(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(8) . ?
C3 C7 1.423(9) . ?
C4 C5 1.381(8) . ?
C4 H4B 0.9500 . ?
C5 C6 1.405(8) . ?
C5 C28 1.420(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.188(8) . ?
C8 C9 1.428(9) . ?
C9 C14 1.357(9) . ?
C9 C10 1.417(8) . ?
C10 C11 1.385(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.361(9) . ?
C11 C20 1.435(9) . ?
C12 C13 1.380(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.417(9) . ?
C13 C15 1.470(11) . ?
C14 H14A 0.9500 . ?
C16 C17 1.547(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.541(8) . ?
C17 C19 1.553(9) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.195(9) . ?
C21 C22 1.448(10) . ?
C22 C23 1.369(9) . ?
C22 C27 1.372(10) . ?
C23 C24 1.377(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.397(10) . ?
C25 C26 1.366(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(11) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.195(9) . ?
C29 C30 1.458(9) . ?
C30 C31 1.371(9) . ?
C30 C35 1.400(10) . ?
C31 C32 1.454(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.380(9) . ?
C32 C41 1.404(9) . ?
C33 C34 1.343(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(9) . ?
C34 C36 1.493(10) . ?
C35 H35A 0.9500 . ?
C37 C38 1.470(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.526(8) . ?
C38 C39 1.543(8) . ?
C38 H38A 1.0000 . ?
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 1.241(9) . ?
C42 C43 1.400(9) . ?
C43 C48 1.380(12) . ?
C43 C44 1.405(10) . ?
C44 C45 1.336(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.370(11) . ?
C46 C47 1.334(13) . ?
C46 H46A 0.9500 . ?
C47 C48 1.430(13) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.526(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.534(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.525(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.540(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.513(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.572(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C53A C54A 1.546(9) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.535(10) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.542(10) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O1 0.85 1.68 2.531(6) 179.7 7_556 yes
O7 H7 O4 0.85 1.77 2.624(6) 179.6 2_666 yes
