#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:00:16 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/32/7123230.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_7123230
loop_
_publ_author_name
'Hou, Caixia'
'Rohr, Jürgen'
'Parkin, Sean'
'Tsodikov, Oleg V.'
_publ_section_title
;
 How mithramycin stereochemistry dictates its structure and DNA binding
 function.
;
_journal_issue                   5
_journal_name_full               MedChemComm
_journal_page_first              735
_journal_page_last               741
_journal_paper_doi               10.1039/c9md00100j
_journal_volume                  10
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_sum            'C250.29 H340.86 Mg2 N4 O141.24'
_chemical_formula_weight         5714.18
_chemical_name_systematic        mtm-saphe-Mg2+
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-12 deposited with the CCDC.    2019-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.073(5)
_cell_length_b                   21.531(4)
_cell_length_c                   28.536(5)
_cell_measurement_reflns_used    51177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      1.30
_cell_volume                     16723(6)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'kappa-axis goniometer'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.97872
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_number            19692
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.091
_diffrn_reflns_theta_max         24.091
_diffrn_reflns_theta_min         1.302
_diffrn_source                   'APS, beamline 22ID'
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       block
_exptl_crystal_F_000             6049
_exptl_crystal_recrystallization_method 'hanging drop'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
Flack 'x' determined using 5659 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   -3.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3733
_refine_ls_number_reflns         19685
_refine_ls_number_restraints     6969
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2318
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                14682
_reflns_number_total             19685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9md00100j1.cif
_cod_data_source_block           mtmsaphe
_cod_depositor_comments
'Adding full bibliography for 7123230--7123231.cif.'
_cod_database_code               7123230
_shelx_shelxl_version_number     2018/3
_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   0.979
_shelx_estimated_absorpt_t_max   0.989
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.61452(19) 0.0591(2) 0.61850(18) 0.0488(14) Uani 1 1 d . U .
O3AB O 0.5577(6) 0.1230(7) 0.5965(6) 0.121(5) Uani 1 1 d . U .
O4AB O 0.5886(6) -0.0019(8) 0.5599(5) 0.128(5) Uani 1 1 d . U .
Mg2 Mg 0.60481(19) 0.8128(2) 0.38627(17) 0.0456(13) Uani 1 1 d . U .
O3CD O 0.5849(6) 0.8778(7) 0.4326(5) 0.125(5) Uani 1 1 d . U .
O4CD O 0.5546(6) 0.7472(6) 0.4025(5) 0.109(4) Uani 1 1 d . U .
N1A N 0.9261(7) -0.0549(10) 0.6881(8) 0.136(7) Uani 1 1 d D U .
H1NA H 0.928504 -0.019903 0.704420 0.163 Uiso 1 1 calc R U .
O1A O 0.6788(5) 0.0083(6) 0.6450(4) 0.091(4) Uani 1 1 d D U .
O2A O 0.6556(5) 0.1044(6) 0.5801(5) 0.094(4) Uani 1 1 d D U .
O5A O 0.6339(5) 0.1706(6) 0.5068(5) 0.099(4) Uani 1 1 d D U .
O6A O 0.8638(6) -0.0137(8) 0.7366(6) 0.128(5) Uani 1 1 d D U .
O7A O 0.8763(7) -0.1397(8) 0.6599(9) 0.172(8) Uani 1 1 d D U .
O8A O 1.0136(10) -0.0785(17) 0.7484(9) 0.245(13) Uani 1 1 d D U .
O9A O 1.0413(8) -0.1269(11) 0.6879(8) 0.187(8) Uani 1 1 d D U .
O10A O 0.7514(5) 0.1960(7) 0.4131(5) 0.110(5) Uani 1 1 d D U .
O11A O 0.8332(5) 0.2027(7) 0.4234(5) 0.109(4) Uani 1 1 d D U .
O12A O 0.9100(7) 0.1616(13) 0.3426(7) 0.191(10) Uani 1 1 d D U .
H12A H 0.932365 0.155994 0.367847 0.287 Uiso 1 1 calc R U .
O13A O 0.8137(7) 0.1625(9) 0.2763(6) 0.153(6) Uani 1 1 d D U .
O14A O 0.8712(9) 0.1456(13) 0.2375(8) 0.205(9) Uani 1 1 d D U .
O15A O 0.7814(9) 0.0482(15) 0.1301(9) 0.236(12) Uani 1 1 d D U .
H15A H 0.794781 0.028576 0.111272 0.354 Uiso 1 1 calc R U .
O16A O 0.8832(9) 0.0403(16) 0.1410(8) 0.248(13) Uani 1 1 d D U .
H16A H 0.873521 0.005202 0.147473 0.371 Uiso 1 1 calc R U .
O17A O 0.7428(5) -0.0674(6) 0.6991(5) 0.104(4) Uani 1 1 d D U .
O18A O 0.7637(5) -0.0592(7) 0.7806(5) 0.109(4) Uani 1 1 d D U .
O19A O 0.6971(6) -0.0748(8) 0.8756(5) 0.127(5) Uani 1 1 d D U .
H19A H 0.692642 -0.036220 0.876152 0.190 Uiso 1 1 calc R U .
O20A O 0.6361(5) -0.1476(6) 0.7916(5) 0.100(4) Uani 1 1 d D U .
O21A O 0.6108(5) -0.1289(6) 0.8588(5) 0.099(4) Uani 1 1 d D U .
O22A O 0.5682(5) -0.2315(7) 0.8942(5) 0.109(5) Uani 1 1 d D U .
H22A H 0.586821 -0.242414 0.876613 0.164 Uiso 1 1 calc R U .
O23A O 0.4910(5) -0.2429(6) 0.8047(5) 0.101(4) Uani 1 1 d D U .
O24A O 0.4482(5) -0.2727(7) 0.8584(5) 0.113(5) Uani 1 1 d D U .
O25A O 0.3202(7) -0.3183(10) 0.8485(6) 0.159(7) Uani 1 1 d D U .
H25A H 0.319147 -0.351794 0.863294 0.239 Uiso 1 1 calc R U .
O26A O 0.3346(7) -0.2253(9) 0.7847(8) 0.174(8) Uani 1 1 d D U .
H26A H 0.334508 -0.207603 0.758469 0.261 Uiso 1 1 calc R U .
C1A C 0.7619(6) -0.0131(8) 0.6805(6) 0.085(5) Uani 1 1 d D U .
H1A H 0.773241 0.017148 0.707582 0.103 Uiso 1 1 calc R U .
C2A C 0.7215(7) 0.0176(9) 0.6414(6) 0.082(5) Uani 1 1 d D U .
C3A C 0.7348(6) 0.0583(9) 0.6085(6) 0.085(5) Uani 1 1 d D U .
C4A C 0.6999(7) 0.0956(9) 0.5747(6) 0.084(5) Uani 1 1 d D U .
C5A C 0.7141(6) 0.1251(9) 0.5358(6) 0.079(5) Uani 1 1 d D U .
C6A C 0.6804(7) 0.1613(9) 0.5013(7) 0.087(6) Uani 1 1 d D U .
C7A C 0.6941(7) 0.1858(9) 0.4616(7) 0.089(6) Uani 1 1 d D U .
C8A C 0.7414(7) 0.1738(10) 0.4562(7) 0.095(6) Uani 1 1 d D U .
C9A C 0.7757(7) 0.1413(9) 0.4897(6) 0.090(6) Uani 1 1 d D U .
H9A H 0.807965 0.135059 0.485798 0.108 Uiso 1 1 calc R U .
C10A C 0.7616(7) 0.1180(9) 0.5293(6) 0.083(5) Uani 1 1 d D U .
C11A C 0.7971(7) 0.0804(8) 0.5641(6) 0.080(5) Uani 1 1 d D U .
H11A H 0.829101 0.073835 0.559540 0.096 Uiso 1 1 calc R U .
C12A C 0.7842(6) 0.0552(8) 0.6025(6) 0.080(5) Uani 1 1 d D U .
C13A C 0.8240(7) 0.0248(9) 0.6419(7) 0.092(6) Uani 1 1 d D U .
H13A H 0.836159 0.055108 0.668209 0.110 Uiso 1 1 calc R U .
H13B H 0.851971 0.012965 0.628323 0.110 Uiso 1 1 calc R U .
C14A C 0.8049(6) -0.0332(9) 0.6629(7) 0.095(6) Uani 1 1 d D U .
H14A H 0.794587 -0.065199 0.636994 0.114 Uiso 1 1 calc R U .
C15A C 0.8457(8) -0.0596(11) 0.7041(8) 0.124(7) Uani 1 1 d D U .
H15B H 0.830761 -0.092014 0.721095 0.149 Uiso 1 1 calc R U .
C16A C 0.8849(9) -0.0913(13) 0.683(1) 0.141(9) Uani 1 1 d D U .
C17A C 0.9667(8) -0.0747(13) 0.6661(9) 0.147(8) Uani 1 1 d D U .
H17A H 0.955952 -0.112529 0.645919 0.176 Uiso 1 1 calc R U .
C18A C 1.0126(12) -0.0915(17) 0.7068(12) 0.187(13) Uani 1 1 d D U .
C20A C 0.8899(10) -0.0328(17) 0.7852(8) 0.173(12) Uani 1 1 d D U .
H20A H 0.900949 0.004133 0.805019 0.260 Uiso 1 1 calc R U .
H20B H 0.867773 -0.057116 0.799860 0.260 Uiso 1 1 calc R U .
H20C H 0.918356 -0.058125 0.783467 0.260 Uiso 1 1 calc R U .
C21A C 0.6577(8) 0.2226(11) 0.4236(8) 0.120(8) Uani 1 1 d D U .
H21A H 0.673594 0.236209 0.398391 0.180 Uiso 1 1 calc R U .
H21B H 0.629401 0.196316 0.409248 0.180 Uiso 1 1 calc R U .
H21C H 0.646672 0.258944 0.438720 0.180 Uiso 1 1 calc R U .
C22A C 0.7911(7) 0.1692(10) 0.3995(6) 0.096(6) Uani 1 1 d D U .
H22B H 0.794407 0.124299 0.408674 0.116 Uiso 1 1 calc R U .
C23A C 0.7808(8) 0.1768(12) 0.3453(7) 0.114(7) Uani 1 1 d D U .
H23A H 0.751336 0.152449 0.329408 0.137 Uiso 1 1 calc R U .
H23B H 0.774482 0.221009 0.336481 0.137 Uiso 1 1 calc R U .
C24A C 0.8243(8) 0.1543(11) 0.3290(7) 0.117(7) Uani 1 1 d D U .
H24A H 0.828710 0.109014 0.336511 0.140 Uiso 1 1 calc R U .
C25A C 0.8690(8) 0.1873(12) 0.3547(7) 0.121(7) Uani 1 1 d D U .
H25B H 0.866378 0.232621 0.346764 0.145 Uiso 1 1 calc R U .
C26A C 0.8760(7) 0.1774(12) 0.4081(7) 0.120(7) Uani 1 1 d D U .
H26B H 0.878943 0.131930 0.415384 0.144 Uiso 1 1 calc R U .
C27A C 0.9204(9) 0.2111(16) 0.4388(10) 0.171(12) Uani 1 1 d D U .
H27A H 0.950223 0.196278 0.430276 0.256 Uiso 1 1 calc R U .
H27B H 0.916815 0.255840 0.432721 0.256 Uiso 1 1 calc R U .
H27C H 0.922797 0.202800 0.473033 0.256 Uiso 1 1 calc R U .
C28A C 0.8329(11) 0.1164(15) 0.2499(10) 0.172(10) Uani 1 1 d D U .
H28A H 0.844099 0.078650 0.270058 0.206 Uiso 1 1 calc R U .
C29A C 0.7928(10) 0.1009(15) 0.2057(10) 0.167(10) Uani 1 1 d D U .
H29A H 0.780036 0.139170 0.187702 0.200 Uiso 1 1 calc R U .
H29B H 0.765249 0.079443 0.214990 0.200 Uiso 1 1 calc R U .
C30A C 0.8166(10) 0.0585(15) 0.1751(10) 0.165(9) Uani 1 1 d D U .
H30A H 0.826216 0.018117 0.192118 0.198 Uiso 1 1 calc R U .
C31A C 0.8598(11) 0.0880(17) 0.1633(11) 0.200(12) Uani 1 1 d D U .
H31A H 0.852026 0.126898 0.143787 0.240 Uiso 1 1 calc R U .
C32A C 0.8983(12) 0.0973(18) 0.2144(11) 0.207(12) Uani 1 1 d D U .
H32A H 0.908248 0.058522 0.233671 0.248 Uiso 1 1 calc R U .
C33A C 0.9415(15) 0.140(3) 0.2087(18) 0.33(3) Uani 1 1 d D U .
H33A H 0.963902 0.116787 0.193849 0.497 Uiso 1 1 calc R U .
H33B H 0.928256 0.175780 0.188054 0.497 Uiso 1 1 calc R U .
H33C H 0.959460 0.155355 0.240532 0.497 Uiso 1 1 calc R U .
C34A C 0.7223(7) -0.0564(10) 0.7391(7) 0.101(6) Uani 1 1 d D U .
H34A H 0.707731 -0.013781 0.736487 0.121 Uiso 1 1 calc R U .
C35A C 0.6841(7) -0.1027(9) 0.7428(7) 0.093(6) Uani 1 1 d D U .
H35A H 0.697614 -0.145102 0.742462 0.111 Uiso 1 1 calc R U .
H35B H 0.655644 -0.098476 0.714637 0.111 Uiso 1 1 calc R U .
C36A C 0.6674(7) -0.0931(9) 0.7891(6) 0.096(6) Uani 1 1 d D U .
H36A H 0.647880 -0.053973 0.787107 0.115 Uiso 1 1 calc R U .
C37A C 0.7123(7) -0.0909(10) 0.8330(7) 0.104(6) Uani 1 1 d D U .
H37A H 0.728482 -0.132563 0.837525 0.125 Uiso 1 1 calc R U .
C38A C 0.7476(7) -0.0442(11) 0.8248(7) 0.114(7) Uani 1 1 d D U .
H38A H 0.732341 -0.001985 0.821900 0.137 Uiso 1 1 calc R U .
C39A C 0.7955(9) -0.0452(16) 0.8672(8) 0.153(11) Uani 1 1 d D U .
H39A H 0.818623 -0.013815 0.861076 0.229 Uiso 1 1 calc R U .
H39B H 0.787067 -0.035905 0.897763 0.229 Uiso 1 1 calc R U .
H39C H 0.810794 -0.086315 0.869036 0.229 Uiso 1 1 calc R U .
C40A C 0.5935(7) -0.1348(10) 0.8077(7) 0.100(6) Uani 1 1 d D U .
H40A H 0.576341 -0.096382 0.792466 0.120 Uiso 1 1 calc R U .
C41A C 0.5619(7) -0.1909(10) 0.7959(7) 0.107(6) Uani 1 1 d D U .
H41A H 0.581302 -0.228505 0.808204 0.128 Uiso 1 1 calc R U .
H41B H 0.549684 -0.194945 0.760461 0.128 Uiso 1 1 calc R U .
C42A C 0.5184(7) -0.1853(10) 0.8193(6) 0.103(6) Uani 1 1 d D U .
H42A H 0.497887 -0.148006 0.807033 0.124 Uiso 1 1 calc R U .
C43A C 0.5394(8) -0.1814(10) 0.8727(7) 0.106(6) Uani 1 1 d D U .
H43A H 0.511364 -0.177347 0.888489 0.127 Uiso 1 1 calc R U .
C44A C 0.5687(8) -0.1226(10) 0.8819(7) 0.110(6) Uani 1 1 d D U .
H44A H 0.547705 -0.086615 0.867360 0.131 Uiso 1 1 calc R U .
C45A C 0.5919(9) -0.1097(11) 0.9350(7) 0.117(7) Uani 1 1 d D U .
H45A H 0.565948 -0.104987 0.952331 0.175 Uiso 1 1 calc R U .
H45B H 0.613312 -0.144354 0.948843 0.175 Uiso 1 1 calc R U .
H45C H 0.611211 -0.071352 0.937990 0.175 Uiso 1 1 calc R U .
C46A C 0.4447(7) -0.2419(10) 0.8135(7) 0.102(6) Uani 1 1 d D U .
H46A H 0.434022 -0.197945 0.815745 0.122 Uiso 1 1 calc R U .
C47A C 0.4081(7) -0.2750(11) 0.7747(7) 0.117(7) Uani 1 1 d D U .
H47A H 0.421537 -0.316121 0.769106 0.140 Uiso 1 1 calc R U .
H47B H 0.402975 -0.251010 0.744288 0.140 Uiso 1 1 calc R U .
C48A C 0.3591(8) -0.2843(11) 0.7867(7) 0.124(7) Uani 1 1 d D U .
C49A C 0.3672(8) -0.3137(11) 0.8352(7) 0.119(7) Uani 1 1 d D U .
H49A H 0.382205 -0.355818 0.834980 0.143 Uiso 1 1 calc R U .
C50A C 0.4005(8) -0.2723(13) 0.8729(8) 0.137(8) Uani 1 1 d D U .
H50A H 0.386937 -0.229602 0.874349 0.165 Uiso 1 1 calc R U .
C51A C 0.4128(12) -0.305(2) 0.9211(9) 0.225(17) Uani 1 1 d D U .
H51A H 0.383368 -0.306627 0.933782 0.338 Uiso 1 1 calc R U .
H51B H 0.424430 -0.346706 0.917278 0.338 Uiso 1 1 calc R U .
H51C H 0.438542 -0.281332 0.943718 0.338 Uiso 1 1 calc R U .
C52A C 0.3268(11) -0.3307(14) 0.7504(9) 0.180(12) Uani 1 1 d D U .
H52A H 0.343794 -0.370657 0.752017 0.270 Uiso 1 1 calc R U .
H52B H 0.295248 -0.336539 0.758718 0.270 Uiso 1 1 calc R U .
H52C H 0.321051 -0.313927 0.717516 0.270 Uiso 1 1 calc R U .
C53A C 0.9801(8) -0.0259(11) 0.6352(8) 0.120(7) Uani 1 1 d D U .
H53A H 1.012502 -0.036552 0.629494 0.144 Uiso 1 1 calc R U .
H53B H 0.983906 0.013689 0.653331 0.144 Uiso 1 1 calc R U .
C54A C 0.9439(9) -0.0153(12) 0.5859(8) 0.131(8) Uani 1 1 d D U .
C55A C 0.9038(10) -0.0534(13) 0.5665(10) 0.149(9) Uani 1 1 d D U .
H55A H 0.896576 -0.087322 0.584821 0.178 Uiso 1 1 calc R U .
C56A C 0.8748(12) -0.0425(15) 0.5215(11) 0.166(11) Uani 1 1 d D U .
H56A H 0.848750 -0.070051 0.507589 0.199 Uiso 1 1 calc R U .
C57A C 0.8834(14) 0.0061(18) 0.4978(12) 0.194(13) Uani 1 1 d D U .
H57A H 0.864235 0.011446 0.465684 0.232 Uiso 1 1 calc R U .
C58A C 0.9179(11) 0.0499(16) 0.5158(10) 0.170(11) Uani 1 1 d D U .
H58A H 0.919464 0.086924 0.498119 0.204 Uiso 1 1 calc R U .
C59A C 0.9516(11) 0.0399(14) 0.561(1) 0.164(10) Uani 1 1 d D U .
H59A H 0.977590 0.068017 0.573932 0.197 Uiso 1 1 calc R U .
C60A C 1.0859(14) -0.156(2) 0.7207(17) 0.22(3) Uani 0.80(7) 1 d D U P
H60A H 1.103446 -0.180764 0.701466 0.335 Uiso 0.80(7) 1 calc R U P
H60B H 1.107669 -0.123251 0.737779 0.335 Uiso 0.80(7) 1 calc R U P
H60C H 1.075713 -0.182764 0.744215 0.335 Uiso 0.80(7) 1 calc R U P
N1B N 0.6998(8) 0.1614(9) 0.9274(6) 0.128(7) Uani 1 1 d D U .
H1NB H 0.712198 0.123794 0.928350 0.154 Uiso 1 1 calc R U .
O1B O 0.6445(5) 0.1077(6) 0.6814(5) 0.095(4) Uani 1 1 d D U .
O2B O 0.5757(5) 0.0144(6) 0.6613(5) 0.093(4) Uani 1 1 d D U .
O5B O 0.5024(5) -0.0525(6) 0.6410(5) 0.097(4) Uani 1 1 d D U .
O6B O 0.7449(6) 0.1138(8) 0.8625(5) 0.124(5) Uani 1 1 d D U .
O7B O 0.6813(9) 0.2502(8) 0.8810(6) 0.157(7) Uani 1 1 d D U .
O8B O 0.7690(11) 0.177(2) 1.0078(12) 0.292(17) Uani 1 1 d D U .
O9B O 0.7162(12) 0.2103(16) 1.0482(8) 0.254(13) Uani 1 1 d D U .
O10B O 0.4075(5) -0.0728(7) 0.7562(5) 0.112(5) Uani 1 1 d D U .
O11B O 0.4187(5) -0.0781(7) 0.8377(5) 0.105(4) Uani 1 1 d D U .
O12B O 0.3343(7) -0.0424(10) 0.9155(6) 0.162(7) Uani 1 1 d D U .
H12B H 0.341121 -0.004429 0.919052 0.243 Uiso 1 1 calc R U .
O13B O 0.2681(6) -0.0506(8) 0.8201(5) 0.130(5) Uani 1 1 d D U .
O14B O 0.2291(8) -0.0175(12) 0.8767(8) 0.199(9) Uani 1 1 d D U .
O15B O 0.1081(11) 0.046(2) 0.7857(11) 0.35(2) Uani 1 1 d D U .
H15C H 0.106793 0.039146 0.756362 0.523 Uiso 1 1 calc R U .
O16B O 0.1226(11) 0.0865(17) 0.8732(10) 0.272(15) Uani 1 1 d D U .
H16B H 0.142727 0.111739 0.889684 0.409 Uiso 1 1 calc R U .
O17B O 0.7024(5) 0.1787(6) 0.7442(5) 0.098(4) Uani 1 1 d D U .
O18B O 0.7850(5) 0.1689(7) 0.7612(5) 0.106(4) Uani 1 1 d D U .
O19B O 0.8782(6) 0.1888(9) 0.6940(5) 0.138(6) Uani 1 1 d D U .
H19B H 0.871917 0.191050 0.663765 0.207 Uiso 1 1 calc R U .
O20B O 0.7903(5) 0.2670(6) 0.6394(5) 0.103(4) Uani 1 1 d D U .
O21B O 0.8587(5) 0.2512(6) 0.6112(4) 0.097(4) Uani 1 1 d D U .
O22B O 0.8933(6) 0.3479(7) 0.5732(5) 0.130(5) Uani 1 1 d D U .
H22C H 0.890106 0.383509 0.560879 0.195 Uiso 1 1 calc DR U .
O23B O 0.7986(5) 0.3633(7) 0.4947(5) 0.108(4) Uani 1 1 d D U .
O24B O 0.8502(6) 0.3995(9) 0.4524(5) 0.132(6) Uani 1 1 d D U .
O25B O 0.8365(8) 0.4442(11) 0.3262(6) 0.183(8) Uani 1 1 d D U .
H25C H 0.813715 0.429605 0.304180 0.275 Uiso 1 1 calc R U .
O26B O 0.7715(9) 0.3499(9) 0.3425(6) 0.173(8) Uani 1 1 d D U .
H26C H 0.799195 0.340581 0.338199 0.259 Uiso 1 1 calc R U .
C1B C 0.6836(7) 0.1248(9) 0.7632(6) 0.092(6) Uani 1 1 d D U .
H1B H 0.710645 0.093548 0.771986 0.110 Uiso 1 1 calc R U .
C2B C 0.6416(7) 0.0959(9) 0.7251(7) 0.096(6) Uani 1 1 d D U .
C3B C 0.6079(7) 0.0580(9) 0.7394(6) 0.088(6) Uani 1 1 d D U .
C4B C 0.5718(7) 0.0225(10) 0.7048(7) 0.094(6) Uani 1 1 d D U .
C5B C 0.5311(7) -0.0046(8) 0.7193(6) 0.084(5) Uani 1 1 d D U .
C6B C 0.4957(7) -0.0414(10) 0.6862(7) 0.097(6) Uani 1 1 d D U .
C7B C 0.4554(7) -0.0642(10) 0.7002(7) 0.102(6) Uani 1 1 d D U .
C8B C 0.4501(7) -0.0491(10) 0.7463(7) 0.100(7) Uani 1 1 d D U .
C9B C 0.4842(7) -0.017(1) 0.7799(7) 0.095(6) Uani 1 1 d D U .
H9B H 0.480332 -0.010693 0.811716 0.114 Uiso 1 1 calc R U .
C10B C 0.5247(7) 0.0059(9) 0.7656(6) 0.085(5) Uani 1 1 d D U .
C11B C 0.5643(7) 0.0338(10) 0.8017(7) 0.092(6) Uani 1 1 d D U .
H11B H 0.563912 0.031773 0.834860 0.110 Uiso 1 1 calc R U .
C12B C 0.6022(7) 0.0632(9) 0.7883(6) 0.086(5) Uani 1 1 d D U .
C13B C 0.6439(8) 0.0907(10) 0.8258(7) 0.105(7) Uani 1 1 d D U .
H13C H 0.668173 0.057511 0.838090 0.127 Uiso 1 1 calc R U .
H13D H 0.631022 0.105242 0.853205 0.127 Uiso 1 1 calc R U .
C14B C 0.6702(7) 0.1444(9) 0.8083(6) 0.092(6) Uani 1 1 d D U .
H14B H 0.647152 0.180495 0.800821 0.110 Uiso 1 1 calc R U .
C15B C 0.7151(8) 0.1636(10) 0.8478(7) 0.107(6) Uani 1 1 d D U .
H15D H 0.734015 0.194325 0.833280 0.129 Uiso 1 1 calc R U .
C16B C 0.6971(10) 0.1974(11) 0.8877(8) 0.127(8) Uani 1 1 d D U .
C17B C 0.6823(9) 0.1845(13) 0.9692(8) 0.152(9) Uani 1 1 d D U .
H17B H 0.666942 0.226423 0.962263 0.183 Uiso 1 1 calc R U .
C18B C 0.7288(12) 0.1877(17) 1.0114(11) 0.171(11) Uani 1 1 d D U .
C20B C 0.7955(8) 0.1310(15) 0.8878(9) 0.151(10) Uani 1 1 d D U .
H20D H 0.814949 0.093287 0.897428 0.227 Uiso 1 1 calc R U .
H20E H 0.810223 0.155779 0.866266 0.227 Uiso 1 1 calc R U .
H20F H 0.794840 0.155398 0.916688 0.227 Uiso 1 1 calc R U .
C21B C 0.4173(8) -0.1018(12) 0.6653(8) 0.122(8) Uani 1 1 d D U .
H21D H 0.391327 -0.114318 0.680888 0.182 Uiso 1 1 calc R U .
H21E H 0.402996 -0.076737 0.636611 0.182 Uiso 1 1 calc R U .
H21F H 0.432673 -0.138961 0.655574 0.182 Uiso 1 1 calc R U .
C22B C 0.3923(7) -0.0472(10) 0.7962(6) 0.094(6) Uani 1 1 d D U .
H22D H 0.399583 -0.001658 0.798828 0.113 Uiso 1 1 calc R U .
C23B C 0.3374(7) -0.0580(13) 0.7865(7) 0.122(8) Uani 1 1 d D U .
H23C H 0.320074 -0.035376 0.757077 0.146 Uiso 1 1 calc R U .
H23D H 0.330014 -0.102851 0.781558 0.146 Uiso 1 1 calc R U .
C24B C 0.3208(7) -0.0348(11) 0.8297(7) 0.110(6) Uani 1 1 d D U .
H24B H 0.325129 0.011281 0.832575 0.132 Uiso 1 1 calc R U .
C25B C 0.3490(7) -0.0652(13) 0.8747(7) 0.120(7) Uani 1 1 d D U .
H25D H 0.342022 -0.110803 0.871950 0.145 Uiso 1 1 calc R U .
C26B C 0.4030(8) -0.0558(12) 0.8804(7) 0.118(7) Uani 1 1 d D U .
H26D H 0.409655 -0.010192 0.883431 0.141 Uiso 1 1 calc R U .
C27B C 0.4367(10) -0.0871(14) 0.9230(8) 0.155(10) Uani 1 1 d D U .
H27D H 0.428064 -0.074094 0.952763 0.232 Uiso 1 1 calc R U .
H27E H 0.433163 -0.132253 0.919411 0.232 Uiso 1 1 calc R U .
H27F H 0.470739 -0.075331 0.924476 0.232 Uiso 1 1 calc R U .
C28B C 0.2384(10) -0.0013(14) 0.8331(11) 0.164(10) Uani 1 1 d D U .
H28B H 0.255919 0.039451 0.835587 0.196 Uiso 1 1 calc R U .
C29B C 0.1905(12) 0.001(2) 0.7938(11) 0.228(15) Uani 1 1 d D U .
H29C H 0.174055 -0.040121 0.789920 0.273 Uiso 1 1 calc R U .
H29D H 0.196564 0.013641 0.762423 0.273 Uiso 1 1 calc R U .
C30B C 0.1590(11) 0.0502(18) 0.8125(11) 0.215(13) Uani 1 1 d D U .
H30B H 0.172377 0.093273 0.812305 0.258 Uiso 1 1 calc R U .
C31B C 0.1493(12) 0.0333(17) 0.8599(11) 0.201(11) Uani 1 1 d D U .
H31B H 0.132119 -0.007386 0.859797 0.241 Uiso 1 1 calc R U .
C32B C 0.2033(12) 0.0354(19) 0.8955(11) 0.216(13) Uani 1 1 d D U .
H32B H 0.220273 0.076534 0.897073 0.259 Uiso 1 1 calc R U .
C33B C 0.1993(17) 0.009(2) 0.9457(12) 0.27(2) Uani 1 1 d D U .
H33D H 0.182976 0.039623 0.961868 0.408 Uiso 1 1 calc R U .
H33E H 0.180192 -0.029479 0.940712 0.408 Uiso 1 1 calc R U .
H33F H 0.232322 0.000605 0.965816 0.408 Uiso 1 1 calc R U .
C34B C 0.7417(6) 0.1681(8) 0.7220(6) 0.078(5) Uani 1 1 d D U .
H34B H 0.737924 0.126635 0.705757 0.094 Uiso 1 1 calc R U .
C35B C 0.7433(7) 0.2176(9) 0.6865(7) 0.098(6) Uani 1 1 d D U .
H35C H 0.742643 0.258723 0.701810 0.117 Uiso 1 1 calc R U .
H35D H 0.714081 0.214385 0.658954 0.117 Uiso 1 1 calc R U .
C36B C 0.7898(7) 0.2117(9) 0.6682(7) 0.097(6) Uani 1 1 d D U .
H36B H 0.786755 0.174474 0.646746 0.116 Uiso 1 1 calc R U .
C37B C 0.8356(7) 0.2043(10) 0.7100(7) 0.101(6) Uani 1 1 d D U .
H37B H 0.841801 0.244595 0.727890 0.121 Uiso 1 1 calc R U .
C38B C 0.8275(7) 0.1559(10) 0.7436(7) 0.104(6) Uani 1 1 d D U .
H38B H 0.823803 0.114551 0.727241 0.125 Uiso 1 1 calc R U .
C39B C 0.8704(8) 0.1534(16) 0.7910(8) 0.152(10) Uani 1 1 d D U .
H39D H 0.901463 0.144563 0.782476 0.228 Uiso 1 1 calc R U .
H39E H 0.872756 0.193426 0.807752 0.228 Uiso 1 1 calc R U .
H39F H 0.863644 0.120542 0.812295 0.228 Uiso 1 1 calc R U .
C40B C 0.8065(7) 0.2562(10) 0.5969(7) 0.099(6) Uani 1 1 d D U .
H40B H 0.791771 0.216973 0.580865 0.119 Uiso 1 1 calc R U .
C41B C 0.7900(8) 0.3103(11) 0.5648(6) 0.111(7) Uani 1 1 d D U .
H41C H 0.798505 0.349435 0.583155 0.134 Uiso 1 1 calc R U .
H41D H 0.753941 0.308921 0.551804 0.134 Uiso 1 1 calc R U .
C42B C 0.8162(7) 0.3077(10) 0.5226(7) 0.104(6) Uani 1 1 d D U .
H42B H 0.804538 0.270224 0.502310 0.125 Uiso 1 1 calc R U .
C43B C 0.8707(7) 0.3055(10) 0.5397(7) 0.108(6) Uani 1 1 d D U .
H43B H 0.886371 0.304440 0.511779 0.130 Uiso 1 1 calc R U .
C44B C 0.8819(7) 0.2472(10) 0.5693(7) 0.104(6) Uani 1 1 d D U .
H44B H 0.867870 0.210713 0.548815 0.125 Uiso 1 1 calc R U .
C45B C 0.9366(7) 0.2360(12) 0.5914(8) 0.119(8) Uani 1 1 d D U .
H45D H 0.953890 0.232855 0.565597 0.178 Uiso 1 1 calc R U .
H45E H 0.950082 0.270620 0.612846 0.178 Uiso 1 1 calc R U .
H45F H 0.940788 0.197231 0.610048 0.178 Uiso 1 1 calc R U .
C46B C 0.8067(8) 0.3627(11) 0.4485(7) 0.109(7) Uani 1 1 d D U .
H46B H 0.810217 0.319691 0.436504 0.131 Uiso 1 1 calc R U .
C47B C 0.7648(8) 0.3989(11) 0.4152(7) 0.115(7) Uani 1 1 d D U .
H47C H 0.733896 0.375023 0.410941 0.138 Uiso 1 1 calc R U .
H47D H 0.760463 0.439026 0.430529 0.138 Uiso 1 1 calc R U .
C48B C 0.7746(9) 0.4106(12) 0.3673(8) 0.141(7) Uani 1 1 d D U .
C49B C 0.8234(9) 0.4388(12) 0.3728(8) 0.138(8) Uani 1 1 d D U .
H49B H 0.823289 0.481170 0.387068 0.165 Uiso 1 1 calc R U .
C50B C 0.8631(9) 0.4004(14) 0.4053(8) 0.145(9) Uani 1 1 d D U .
H50B H 0.865298 0.357648 0.392252 0.174 Uiso 1 1 calc R U .
C51B C 0.9115(11) 0.433(2) 0.4167(11) 0.213(16) Uani 1 1 d D U .
H51D H 0.923579 0.435882 0.387376 0.320 Uiso 1 1 calc R U .
H51E H 0.907612 0.474513 0.428957 0.320 Uiso 1 1 calc R U .
H51F H 0.935022 0.409203 0.441325 0.320 Uiso 1 1 calc R U .
C52B C 0.7373(11) 0.4559(15) 0.3355(9) 0.180(12) Uani 1 1 d D U .
H52D H 0.704014 0.439105 0.330742 0.271 Uiso 1 1 calc R U .
H52E H 0.739210 0.496334 0.351608 0.271 Uiso 1 1 calc R U .
H52F H 0.745133 0.460864 0.304076 0.271 Uiso 1 1 calc R U .
C53B C 0.6467(9) 0.1391(14) 0.9800(9) 0.155(9) Uani 1 1 d D U .
H53C H 0.641547 0.148893 1.012239 0.186 Uiso 1 1 calc R U .
H53D H 0.661718 0.097267 0.981916 0.186 Uiso 1 1 calc R U .
C54B C 0.5958(9) 0.1363(13) 0.9434(10) 0.147(9) Uani 1 1 d D U .
C55B C 0.5786(12) 0.1799(15) 0.9080(11) 0.168(11) Uani 1 1 d D U .
H55B H 0.598835 0.214043 0.904369 0.201 Uiso 1 1 calc R U .
C56B C 0.5332(13) 0.1746(16) 0.8785(13) 0.188(13) Uani 1 1 d D U .
H56B H 0.523311 0.202503 0.852101 0.226 Uiso 1 1 calc R U .
C57B C 0.5024(12) 0.1318(18) 0.8853(12) 0.189(13) Uani 1 1 d D U .
H57B H 0.469137 0.133386 0.867309 0.227 Uiso 1 1 calc R U .
C58B C 0.5172(11) 0.0849(15) 0.9180(11) 0.159(10) Uani 1 1 d D U .
H58B H 0.495741 0.051252 0.919636 0.191 Uiso 1 1 calc R U .
C59B C 0.5641(10) 0.0870(13) 0.9488(9) 0.148(9) Uani 1 1 d D U .
H59B H 0.574677 0.055986 0.972768 0.178 Uiso 1 1 calc R U .
N1C N 0.6462(7) 0.6809(8) 0.1045(5) 0.104(5) Uani 1 1 d D U .
H1NC H 0.664044 0.714974 0.108520 0.125 Uiso 1 1 calc R U .
O1C O 0.6241(5) 0.7547(6) 0.3337(5) 0.097(4) Uani 1 1 d D U .
O2C O 0.5561(5) 0.8464(6) 0.3285(5) 0.099(4) Uani 1 1 d D U .
O5C O 0.4863(6) 0.9189(7) 0.3191(5) 0.115(5) Uani 1 1 d D U .
O6C O 0.6995(6) 0.7217(7) 0.1885(5) 0.105(4) Uani 1 1 d D U .
O7C O 0.6156(7) 0.5992(8) 0.1417(5) 0.127(6) Uani 1 1 d D U .
O8C O 0.6961(10) 0.5959(14) 0.0652(9) 0.227(12) Uani 1 1 d D U .
O9C O 0.6345(8) 0.5832(10) 0.0000(7) 0.188(9) Uani 1 1 d D U .
O10C O 0.3785(6) 0.9453(7) 0.1654(6) 0.145(6) Uani 1 1 d D U .
O11C O 0.3653(6) 0.9085(7) 0.0870(6) 0.136(5) Uani 1 1 d D U .
O12C O 0.2577(7) 0.836(1) 0.0075(6) 0.174(8) Uani 1 1 d D U .
H12C H 0.233216 0.852405 -0.011404 0.262 Uiso 1 1 calc R U .
O13C O 0.2159(7) 0.9236(10) 0.0625(8) 0.181(7) Uani 1 1 d D U .
O14C O 0.1678(14) 0.8631(15) 0.0954(15) 0.214(15) Uani 0.61(2) 1 d D U P
O15C O 0.0646(13) 0.996(2) 0.0836(19) 0.26(2) Uani 0.61(2) 1 d D U P
H15E H 0.068955 1.019272 0.061143 0.394 Uiso 0.61(2) 1 calc R U P
O16C O 0.0682(19) 0.911(3) 0.1536(17) 0.31(3) Uani 0.61(2) 1 d D U P
H16C H 0.038758 0.898968 0.145360 0.469 Uiso 0.61(2) 1 calc R U P
O17C O 0.6703(5) 0.6748(6) 0.2951(4) 0.088(4) Uani 1 1 d D U .
O18C O 0.7530(5) 0.6842(6) 0.3047(4) 0.090(4) Uani 1 1 d D U .
O19C O 0.8606(5) 0.6482(9) 0.4022(5) 0.143(6) Uani 1 1 d D U .
H19C H 0.864037 0.627729 0.427859 0.215 Uiso 1 1 calc R U .
O20C O 0.7771(5) 0.5854(6) 0.4329(4) 0.094(4) Uani 1 1 d D U .
O21C O 0.8578(5) 0.5816(7) 0.4770(5) 0.113(5) Uani 1 1 d D U .
O22C O 0.8876(5) 0.4826(7) 0.5316(5) 0.118(5) Uani 1 1 d D U .
H22E H 0.862307 0.460373 0.527102 0.177 Uiso 1 1 calc DR U .
O23C O 0.8161(6) 0.4886(7) 0.5871(5) 0.118(5) Uani 1 1 d D U .
O24C O 0.8402(6) 0.5064(7) 0.6678(5) 0.122(5) Uani 1 1 d D U .
O25C O 0.7774(8) 0.4946(9) 0.7661(6) 0.167(7) Uani 1 1 d D U .
H25E H 0.747402 0.488533 0.764088 0.250 Uiso 1 1 calc R U .
O26C O 0.7164(7) 0.5232(8) 0.6748(6) 0.158(7) Uani 1 1 d D U .
H26E H 0.709815 0.534917 0.645889 0.237 Uiso 1 1 calc R U .
C1C C 0.6504(7) 0.7265(8) 0.2652(6) 0.085(5) Uani 1 1 d D U .
H1C H 0.678216 0.754589 0.263298 0.102 Uiso 1 1 calc R U .
C2C C 0.6157(7) 0.7629(8) 0.2897(7) 0.083(5) Uani 1 1 d D U .
C3C C 0.5781(7) 0.7977(8) 0.2609(6) 0.080(5) Uani 1 1 d D U .
C4C C 0.5478(7) 0.8380(9) 0.2819(7) 0.086(6) Uani 1 1 d D U .
C5C C 0.5059(7) 0.8666(10) 0.2515(6) 0.097(6) Uani 1 1 d D U .
C6C C 0.4751(8) 0.9086(10) 0.2704(8) 0.111(7) Uani 1 1 d D U .
C7C C 0.4313(8) 0.9322(10) 0.2419(7) 0.110(7) Uani 1 1 d D U .
C8C C 0.4213(8) 0.9184(10) 0.1929(7) 0.109(7) Uani 1 1 d D U .
C9C C 0.4506(8) 0.8827(10) 0.1717(8) 0.111(7) Uani 1 1 d D U .
H9C H 0.442990 0.876229 0.137774 0.133 Uiso 1 1 calc R U .
C10C C 0.4926(7) 0.8559(9) 0.2026(7) 0.097(6) Uani 1 1 d D U .
C11C C 0.5252(7) 0.818(1) 0.1807(7) 0.102(6) Uani 1 1 d D U .
H11C H 0.517217 0.811219 0.146825 0.122 Uiso 1 1 calc R U .
C12C C 0.5667(7) 0.7928(8) 0.2091(6) 0.084(5) Uani 1 1 d D U .
C13C C 0.6021(7) 0.7603(9) 0.1851(6) 0.093(6) Uani 1 1 d D U .
H13E H 0.627573 0.790024 0.180750 0.112 Uiso 1 1 calc R U .
H13F H 0.584198 0.745439 0.152770 0.112 Uiso 1 1 calc R U .
C14C C 0.6271(7) 0.7046(8) 0.2155(6) 0.091(6) Uani 1 1 d D U .
H14C H 0.601674 0.672624 0.217072 0.109 Uiso 1 1 calc R U .
C15C C 0.6652(7) 0.6763(9) 0.1924(6) 0.095(6) Uani 1 1 d D U .
H15F H 0.682629 0.642417 0.213888 0.115 Uiso 1 1 calc R U .
C16C C 0.6397(8) 0.6477(11) 0.1427(7) 0.098(6) Uani 1 1 d D U .
C17C C 0.6218(9) 0.6569(10) 0.0550(7) 0.121(7) Uani 1 1 d D U .
H17C H 0.590531 0.635303 0.056008 0.146 Uiso 1 1 calc R U .
C18C C 0.6568(11) 0.6107(13) 0.0401(10) 0.148(10) Uani 1 1 d D U .
C20C C 0.7476(8) 0.6977(15) 0.1861(10) 0.149(10) Uani 1 1 d D U .
H20G H 0.769367 0.732395 0.183357 0.223 Uiso 1 1 calc R U .
H20H H 0.761937 0.673878 0.215413 0.223 Uiso 1 1 calc R U .
H20I H 0.743839 0.670604 0.157754 0.223 Uiso 1 1 calc R U .
C21C C 0.3999(9) 0.9734(11) 0.2649(9) 0.129(8) Uani 1 1 d D U .
H21G H 0.414455 0.976010 0.299738 0.194 Uiso 1 1 calc R U .
H21H H 0.398128 1.014978 0.250661 0.194 Uiso 1 1 calc R U .
H21I H 0.366766 0.955835 0.259198 0.194 Uiso 1 1 calc R U .
C22C C 0.3486(8) 0.9075(12) 0.1289(8) 0.131(8) Uani 1 1 d D U .
H22F H 0.350258 0.863771 0.140972 0.157 Uiso 1 1 calc R U .
C23C C 0.2958(8) 0.9297(14) 0.1196(10) 0.16(1) Uani 1 1 d D U .
H23E H 0.284149 0.925658 0.149587 0.193 Uiso 1 1 calc R U .
H23F H 0.293799 0.974017 0.110166 0.193 Uiso 1 1 calc R U .
C24C C 0.2643(8) 0.8923(13) 0.0808(8) 0.142(8) Uani 1 1 d D U .
H24C H 0.258416 0.851096 0.094526 0.170 Uiso 1 1 calc R U .
C25C C 0.2841(8) 0.8817(12) 0.0389(8) 0.132(7) Uani 1 1 d D U .
H25F H 0.281888 0.921610 0.020516 0.158 Uiso 1 1 calc R U .
C26C C 0.3366(8) 0.8629(12) 0.0534(8) 0.133(8) Uani 1 1 d D U .
H26F H 0.339388 0.821176 0.069212 0.159 Uiso 1 1 calc R U .
C27C C 0.3605(11) 0.8609(19) 0.0101(10) 0.199(14) Uani 1 1 d D U .
H27G H 0.342950 0.831048 -0.013906 0.298 Uiso 1 1 calc R U .
H27H H 0.358924 0.902213 -0.004600 0.298 Uiso 1 1 calc R U .
H27I H 0.394960 0.848140 0.021371 0.298 Uiso 1 1 calc R U .
C28C C 0.1859(13) 0.9226(19) 0.0958(15) 0.171(14) Uani 0.61(2) 1 d D U P
H28C H 0.203684 0.936626 0.128897 0.205 Uiso 0.61(2) 1 calc R U P
C29C C 0.1445(14) 0.9672(18) 0.0714(16) 0.164(14) Uani 0.61(2) 1 d D U P
H29E H 0.156961 1.009980 0.069906 0.197 Uiso 0.61(2) 1 calc R U P
H29F H 0.128147 0.953168 0.038320 0.197 Uiso 0.61(2) 1 calc R U P
C30C C 0.1097(16) 0.963(2) 0.1051(19) 0.231(19) Uani 0.61(2) 1 d D U P
H30C H 0.125786 0.982498 0.136952 0.278 Uiso 0.61(2) 1 calc R U P
C31C C 0.0914(18) 0.901(2) 0.1130(18) 0.24(2) Uani 0.61(2) 1 d D U P
H31C H 0.069123 0.882618 0.083547 0.291 Uiso 0.61(2) 1 calc R U P
C32C C 0.1395(18) 0.861(2) 0.1352(19) 0.27(2) Uani 0.61(2) 1 d D U P
H32C H 0.158322 0.871714 0.168705 0.319 Uiso 0.61(2) 1 calc R U P
C33C C 0.123(3) 0.791(2) 0.125(3) 0.31(3) Uani 0.61(2) 1 d D U P
H33G H 0.102902 0.778148 0.147629 0.465 Uiso 0.61(2) 1 calc R U P
H33H H 0.102943 0.786315 0.091897 0.465 Uiso 0.61(2) 1 calc R U P
H33I H 0.151689 0.763825 0.130004 0.465 Uiso 0.61(2) 1 calc R U P
C34C C 0.7147(6) 0.6872(10) 0.3303(6) 0.093(6) Uani 1 1 d D U .
H34C H 0.713579 0.729255 0.344913 0.111 Uiso 1 1 calc R U .
C35C C 0.7221(6) 0.6371(10) 0.3688(6) 0.092(6) Uani 1 1 d D U .
H35E H 0.716486 0.595877 0.352962 0.111 Uiso 1 1 calc R U .
H35F H 0.697554 0.642529 0.388173 0.111 Uiso 1 1 calc R U .
C36C C 0.7736(7) 0.6389(10) 0.4023(6) 0.103(6) Uani 1 1 d D U .
H36C H 0.777722 0.677492 0.422388 0.124 Uiso 1 1 calc R U .
C37C C 0.8114(6) 0.6381(9) 0.3716(6) 0.093(6) Uani 1 1 d D U .
H37C H 0.809489 0.598742 0.352652 0.111 Uiso 1 1 calc R U .
C38C C 0.8003(7) 0.6935(10) 0.3392(7) 0.104(6) Uani 1 1 d D U .
H38C H 0.800081 0.732312 0.358417 0.125 Uiso 1 1 calc R U .
C39C C 0.8370(8) 0.6997(14) 0.3058(9) 0.141(9) Uani 1 1 d D U .
H39G H 0.870373 0.706205 0.325752 0.212 Uiso 1 1 calc R U .
H39H H 0.836087 0.661687 0.286717 0.212 Uiso 1 1 calc R U .
H39I H 0.827436 0.735200 0.283960 0.212 Uiso 1 1 calc R U .
C40C C 0.8083(7) 0.5919(11) 0.4805(7) 0.105(6) Uani 1 1 d D U .
H40C H 0.805034 0.634703 0.492985 0.126 Uiso 1 1 calc R U .
C41C C 0.7935(8) 0.5456(12) 0.5123(7) 0.120(7) Uani 1 1 d D U .
H41E H 0.789955 0.504512 0.496207 0.144 Uiso 1 1 calc R U .
H41F H 0.761093 0.557268 0.517629 0.144 Uiso 1 1 calc R U .
C42C C 0.8308(8) 0.5406(10) 0.5611(7) 0.109(6) Uani 1 1 d D U .
H42C H 0.828797 0.579436 0.579771 0.131 Uiso 1 1 calc R U .
C43C C 0.8811(8) 0.5344(10) 0.5562(7) 0.117(7) Uani 1 1 d D U .
H43C H 0.904485 0.534319 0.588829 0.141 Uiso 1 1 calc R U .
C44C C 0.8927(8) 0.5878(11) 0.5266(7) 0.134(8) Uani 1 1 d D U .
H44C H 0.888414 0.628625 0.541782 0.160 Uiso 1 1 calc R U .
C45C C 0.9422(8) 0.5840(13) 0.5146(10) 0.148(10) Uani 1 1 d D U .
H45G H 0.946690 0.620295 0.495454 0.221 Uiso 1 1 calc R U .
H45H H 0.968226 0.582996 0.544585 0.221 Uiso 1 1 calc R U .
H45I H 0.943729 0.546081 0.495985 0.221 Uiso 1 1 calc R U .
C46C C 0.7979(8) 0.5047(11) 0.6267(7) 0.117(7) Uani 1 1 d D U .
H46C H 0.781207 0.546022 0.621596 0.140 Uiso 1 1 calc R U .
C47C C 0.7634(9) 0.4555(12) 0.6350(8) 0.141(9) Uani 1 1 d D U .
H47E H 0.780047 0.414645 0.637785 0.170 Uiso 1 1 calc R U .
H47F H 0.734589 0.453758 0.606894 0.170 Uiso 1 1 calc R U .
C48C C 0.7462(9) 0.4676(11) 0.6801(9) 0.144(8) Uani 1 1 d D U .
C49C C 0.7890(9) 0.4758(12) 0.7214(8) 0.139(8) Uani 1 1 d D U .
H49C H 0.806823 0.435172 0.727362 0.166 Uiso 1 1 calc R U .
C50C C 0.8245(9) 0.5238(11) 0.7122(7) 0.123(7) Uani 1 1 d D U .
H50C H 0.808829 0.565839 0.708356 0.148 Uiso 1 1 calc R U .
C51C C 0.8709(10) 0.5243(15) 0.7531(9) 0.169(11) Uani 1 1 d D U .
H51G H 0.862486 0.535595 0.783361 0.253 Uiso 1 1 calc R U .
H51H H 0.885852 0.482913 0.756303 0.253 Uiso 1 1 calc R U .
H51I H 0.894116 0.554660 0.745945 0.253 Uiso 1 1 calc R U .
C52C C 0.7188(12) 0.4110(13) 0.6943(12) 0.192(13) Uani 1 1 d D U .
H52G H 0.739967 0.374203 0.697514 0.289 Uiso 1 1 calc R U .
H52H H 0.710558 0.419239 0.725124 0.289 Uiso 1 1 calc R U .
H52I H 0.688604 0.403540 0.669179 0.289 Uiso 1 1 calc R U .
C53C C 0.6109(10) 0.7091(11) 0.0200(8) 0.136(8) Uani 1 1 d D U .
H53E H 0.596789 0.691651 -0.012527 0.164 Uiso 1 1 calc R U .
H53F H 0.642399 0.729287 0.019093 0.164 Uiso 1 1 calc R U .
C54C C 0.5759(10) 0.7594(11) 0.0299(9) 0.133(8) Uani 1 1 d D U .
C55C C 0.5919(9) 0.8155(11) 0.0508(8) 0.124(8) Uani 1 1 d D U .
H55C H 0.626088 0.824374 0.059801 0.149 Uiso 1 1 calc R U .
C56C C 0.5598(10) 0.8579(12) 0.0586(9) 0.127(8) Uani 1 1 d D U .
H56C H 0.571693 0.897492 0.070822 0.152 Uiso 1 1 calc R U .
C57C C 0.5124(10) 0.8467(12) 0.0499(9) 0.135(9) Uani 1 1 d D U .
H57C H 0.490991 0.878400 0.055649 0.162 Uiso 1 1 calc R U .
C58C C 0.4932(10) 0.7901(13) 0.0327(12) 0.169(11) Uani 1 1 d D U .
H58C H 0.459323 0.781224 0.028749 0.203 Uiso 1 1 calc R U .
C59C C 0.5253(10) 0.7455(13) 0.0210(11) 0.159(10) Uani 1 1 d D U .
H59C H 0.513050 0.706716 0.007307 0.191 Uiso 1 1 calc R U .
C60C C 0.6705(14) 0.5435(15) -0.0180(11) 0.216(17) Uani 1 1 d D U .
H60G H 0.653575 0.522879 -0.048069 0.324 Uiso 1 1 calc R U .
H60H H 0.696976 0.569623 -0.023926 0.324 Uiso 1 1 calc R U .
H60I H 0.684392 0.512037 0.006407 0.324 Uiso 1 1 calc R U .
N1D N 0.8979(7) 0.9377(9) 0.3580(7) 0.132(7) Uani 1 1 d D U .
H1ND H 0.893178 0.901021 0.344118 0.159 Uiso 1 1 calc R U .
O1D O 0.6590(6) 0.8714(6) 0.3721(5) 0.100(4) Uani 1 1 d D U .
O2D O 0.6605(5) 0.7774(6) 0.4374(4) 0.098(4) Uani 1 1 d D U .
O5D O 0.6647(6) 0.7054(7) 0.5051(5) 0.117(5) Uani 1 1 d D U .
O6D O 0.8144(6) 0.8926(8) 0.3064(6) 0.125(5) Uani 1 1 d D U .
O7D O 0.8588(7) 1.0219(9) 0.3792(7) 0.140(6) Uani 1 1 d D U .
O8D O 0.9406(9) 1.0036(13) 0.2974(9) 0.209(10) Uani 1 1 d D U .
O9D O 1.0073(9) 1.0211(13) 0.3548(9) 0.218(10) Uani 1 1 d D U .
O10D O 0.8149(7) 0.6810(7) 0.6213(6) 0.149(6) Uani 1 1 d D U .
O11D O 0.8986(7) 0.6980(8) 0.6309(6) 0.145(6) Uani 1 1 d D U .
O12D O 0.9893(8) 0.7669(13) 0.7333(7) 0.199(9) Uani 1 1 d D U .
H12D H 0.976632 0.802309 0.732845 0.298 Uiso 1 1 calc R U .
O13D O 0.9296(9) 0.6916(12) 0.7737(7) 0.211(9) Uani 1 1 d D U .
O14D O 0.8929(13) 0.7491(15) 0.8153(11) 0.210(13) Uani 0.70(2) 1 d D U P
O15D O 0.9130(17) 0.6297(18) 0.9297(11) 0.258(18) Uani 0.70(2) 1 d D U P
H15G H 0.941604 0.616623 0.931547 0.387 Uiso 0.70(2) 1 calc R U P
O16D O 0.8444(14) 0.7066(18) 0.9202(12) 0.226(16) Uani 0.70(2) 1 d D U P
H16D H 0.858402 0.706180 0.949847 0.339 Uiso 0.70(2) 1 calc R U P
O17D O 0.7043(5) 0.9478(6) 0.3259(4) 0.087(4) Uani 1 1 d D U .
O18D O 0.6967(5) 0.9348(7) 0.2467(4) 0.100(4) Uani 1 1 d D U .
O19D O 0.6045(6) 0.9793(9) 0.1389(5) 0.138(6) Uani 1 1 d D U .
H19D H 0.623277 0.975775 0.120203 0.207 Uiso 1 1 calc R U .
O20D O 0.5683(5) 1.0415(6) 0.2170(4) 0.092(4) Uani 1 1 d D U .
O21D O 0.5262(5) 1.0469(6) 0.1374(4) 0.098(4) Uani 1 1 d D U .
O22D O 0.4686(6) 1.1536(7) 0.1045(5) 0.112(5) Uani 1 1 d D U .
H22G H 0.464276 1.179746 0.124928 0.168 Uiso 1 1 calc R U .
O23D O 0.4119(5) 1.1399(7) 0.1750(5) 0.109(4) Uani 1 1 d D U .
O24D O 0.3299(6) 1.1182(7) 0.1472(6) 0.135(5) Uani 1 1 d D U .
O25D O 0.2282(7) 1.1175(10) 0.2099(7) 0.172(7) Uani 1 1 d D U .
H25G H 0.218558 1.084829 0.194444 0.259 Uiso 1 1 calc R U .
O26D O 0.3239(7) 1.0990(8) 0.2691(7) 0.151(6) Uani 1 1 d D U .
H26G H 0.329248 1.109706 0.298276 0.226 Uiso 1 1 calc R U .
C1D C 0.7308(6) 0.8936(9) 0.3482(6) 0.089(5) Uani 1 1 d D U .
H1D H 0.733794 0.863689 0.322287 0.107 Uiso 1 1 calc R U .
C2D C 0.7050(7) 0.8615(9) 0.3824(7) 0.094(6) Uani 1 1 d D U .
C3D C 0.7310(7) 0.8257(9) 0.4210(6) 0.095(6) Uani 1 1 d D U .
C4D C 0.7074(7) 0.7860(9) 0.4495(6) 0.087(5) Uani 1 1 d D U .
C5D C 0.7363(7) 0.7567(10) 0.4916(7) 0.098(6) Uani 1 1 d D U .
C6D C 0.7143(8) 0.7183(10) 0.5215(7) 0.103(7) Uani 1 1 d D U .
C7D C 0.7400(8) 0.6952(11) 0.5649(7) 0.114(7) Uani 1 1 d D U .
C8D C 0.7903(8) 0.7077(10) 0.5772(8) 0.119(7) Uani 1 1 d D U .
C9D C 0.8150(8) 0.7432(10) 0.5506(7) 0.103(7) Uani 1 1 d D U .
H9D H 0.849112 0.751710 0.561465 0.123 Uiso 1 1 calc R U .
C10D C 0.7869(7) 0.766(1) 0.5068(7) 0.105(6) Uani 1 1 d D U .
C11D C 0.8106(8) 0.804(1) 0.4767(7) 0.110(7) Uani 1 1 d D U .
H11D H 0.845038 0.810734 0.486651 0.132 Uiso 1 1 calc R U .
C12D C 0.7844(7) 0.8301(9) 0.4347(7) 0.098(6) Uani 1 1 d D U .
C13D C 0.8095(7) 0.863(1) 0.4011(8) 0.109(7) Uani 1 1 d D U .
H13G H 0.816074 0.832350 0.377629 0.131 Uiso 1 1 calc R U .
H13H H 0.841596 0.878406 0.420187 0.131 Uiso 1 1 calc R U .
C14D C 0.7815(6) 0.9177(9) 0.3728(7) 0.097(6) Uani 1 1 d D U .
H14D H 0.778592 0.951825 0.395696 0.116 Uiso 1 1 calc R U .
C15D C 0.8085(7) 0.9417(9) 0.3358(7) 0.099(6) Uani 1 1 d D U .
H15H H 0.787266 0.973690 0.315235 0.119 Uiso 1 1 calc R U .
C16D C 0.8582(8) 0.9720(12) 0.3598(8) 0.111(7) Uani 1 1 d D U .
C17D C 0.9487(8) 0.9586(11) 0.3783(9) 0.136(8) Uani 1 1 d D U .
H17D H 0.949538 0.987131 0.406122 0.163 Uiso 1 1 calc R U .
C18D C 0.9650(12) 0.9947(16) 0.3380(12) 0.182(13) Uani 1 1 d D U .
C20D C 0.8187(10) 0.9115(15) 0.2584(8) 0.154(11) Uani 1 1 d D U .
H20J H 0.822851 0.874613 0.239670 0.232 Uiso 1 1 calc R U .
H20K H 0.788963 0.933810 0.241771 0.232 Uiso 1 1 calc R U .
H20L H 0.847315 0.938773 0.261594 0.232 Uiso 1 1 calc R U .
C21D C 0.7146(9) 0.6537(11) 0.5950(7) 0.118(8) Uani 1 1 d D U .
H21J H 0.738273 0.641437 0.624836 0.177 Uiso 1 1 calc R U .
H21K H 0.687457 0.676614 0.603047 0.177 Uiso 1 1 calc R U .
H21L H 0.701668 0.616540 0.576357 0.177 Uiso 1 1 calc R U .
C22D C 0.8572(8) 0.7122(12) 0.6479(8) 0.129(7) Uani 1 1 d D U .
H22H H 0.851250 0.757975 0.644764 0.155 Uiso 1 1 calc R U .
C23D C 0.8643(10) 0.6942(16) 0.7007(8) 0.177(11) Uani 1 1 d D U .
H23G H 0.835848 0.707940 0.712876 0.212 Uiso 1 1 calc R U .
H23H H 0.867561 0.648558 0.704590 0.212 Uiso 1 1 calc R U .
C24D C 0.9106(9) 0.7260(14) 0.7282(8) 0.157(9) Uani 1 1 d D U .
H24D H 0.903072 0.769850 0.735496 0.189 Uiso 1 1 calc R U .
C25D C 0.9536(10) 0.7247(14) 0.7086(8) 0.163(9) Uani 1 1 d D U .
H25H H 0.967980 0.681919 0.713246 0.195 Uiso 1 1 calc R U .
C26D C 0.9395(9) 0.7383(15) 0.6560(8) 0.158(9) Uani 1 1 d D U .
H26H H 0.928695 0.782627 0.651360 0.189 Uiso 1 1 calc R U .
C27D C 0.9836(12) 0.729(2) 0.6346(13) 0.251(18) Uani 1 1 d D U .
H27J H 1.010572 0.756062 0.651433 0.377 Uiso 1 1 calc R U .
H27K H 0.994195 0.685686 0.638462 0.377 Uiso 1 1 calc R U .
H27L H 0.974483 0.739819 0.600199 0.377 Uiso 1 1 calc R U .
C28D C 0.8983(14) 0.6892(19) 0.8042(12) 0.187(14) Uani 0.70(2) 1 d D U P
H28D H 0.866235 0.669190 0.788564 0.224 Uiso 0.70(2) 1 calc R U P
C29D C 0.9274(16) 0.6518(19) 0.8482(12) 0.186(15) Uani 0.70(2) 1 d D U P
H29G H 0.933575 0.608767 0.839086 0.223 Uiso 0.70(2) 1 calc R U P
H29H H 0.959064 0.672076 0.863420 0.223 Uiso 0.70(2) 1 calc R U P
C30D C 0.8921(18) 0.654(2) 0.8813(14) 0.233(18) Uani 0.70(2) 1 d D U P
H30D H 0.861206 0.630667 0.866045 0.280 Uiso 0.70(2) 1 calc R U P
C31D C 0.8804(17) 0.720(2) 0.8925(14) 0.228(17) Uani 0.70(2) 1 d D U P
H31D H 0.908883 0.746194 0.908492 0.274 Uiso 0.70(2) 1 calc R U P
C32D C 0.8493(15) 0.7415(19) 0.8392(14) 0.205(15) Uani 0.70(2) 1 d D U P
H32D H 0.821344 0.714608 0.822275 0.246 Uiso 0.70(2) 1 calc R U P
C33D C 0.8393(16) 0.8131(19) 0.8412(17) 0.21(2) Uani 0.70(2) 1 d D U P
H33J H 0.811586 0.820027 0.855771 0.320 Uiso 0.70(2) 1 calc R U P
H33K H 0.868619 0.833735 0.860634 0.320 Uiso 0.70(2) 1 calc R U P
H33L H 0.831448 0.830087 0.808318 0.320 Uiso 0.70(2) 1 calc R U P
C34D C 0.6679(7) 0.9355(10) 0.2823(6) 0.093(6) Uani 1 1 d D U .
H34D H 0.651885 0.894316 0.283895 0.111 Uiso 1 1 calc R U .
C35D C 0.6307(6) 0.9866(9) 0.2735(6) 0.087(5) Uani 1 1 d D U .
H35G H 0.647987 1.026998 0.280094 0.104 Uiso 1 1 calc R U .
H35H H 0.609481 0.982175 0.296323 0.104 Uiso 1 1 calc R U .
C36D C 0.5988(7) 0.9869(10) 0.2221(6) 0.096(6) Uani 1 1 d D U .
H36D H 0.577350 0.949152 0.217056 0.115 Uiso 1 1 calc R U .
C37D C 0.6327(7) 0.9849(10) 0.1870(6) 0.098(6) Uani 1 1 d D U .
H37D H 0.653673 1.023003 0.190707 0.118 Uiso 1 1 calc R U .
C38D C 0.6641(7) 0.9281(10) 0.1988(6) 0.103(6) Uani 1 1 d D U .
H38D H 0.642284 0.891367 0.198998 0.123 Uiso 1 1 calc R U .
C39D C 0.6979(9) 0.9143(12) 0.1643(7) 0.123(8) Uani 1 1 d D U .
H39J H 0.677786 0.909251 0.131252 0.185 Uiso 1 1 calc R U .
H39K H 0.720833 0.948884 0.165386 0.185 Uiso 1 1 calc R U .
H39L H 0.716444 0.876018 0.174572 0.185 Uiso 1 1 calc R U .
C40D C 0.5215(7) 1.0392(10) 0.1856(6) 0.092(6) Uani 1 1 d D U .
H40D H 0.507788 0.996795 0.188115 0.110 Uiso 1 1 calc R U .
C41D C 0.4886(7) 1.0841(11) 0.1993(7) 0.107(7) Uani 1 1 d D U .
H41G H 0.504496 1.125457 0.203374 0.129 Uiso 1 1 calc R U .
H41H H 0.482369 1.071853 0.230732 0.129 Uiso 1 1 calc R U .
C42D C 0.4392(7) 1.0884(10) 0.1610(6) 0.107(6) Uani 1 1 d D U .
H42D H 0.420392 1.048995 0.161363 0.128 Uiso 1 1 calc R U .
C43D C 0.4476(8) 1.0973(10) 0.1124(7) 0.103(6) Uani 1 1 d D U .
H43D H 0.414803 1.094902 0.088795 0.124 Uiso 1 1 calc R U .
C44D C 0.4774(8) 1.0436(10) 0.1019(7) 0.110(7) Uani 1 1 d D U .
H44D H 0.460755 1.003913 0.106946 0.132 Uiso 1 1 calc R U .
C45D C 0.4881(10) 1.0427(12) 0.0523(7) 0.138(10) Uani 1 1 d D U .
H45J H 0.457152 1.040449 0.027363 0.207 Uiso 1 1 calc R U .
H45K H 0.505793 1.080583 0.047771 0.207 Uiso 1 1 calc R U .
H45L H 0.508347 1.006344 0.049607 0.207 Uiso 1 1 calc R U .
C46D C 0.3697(8) 1.1234(11) 0.1894(8) 0.124(7) Uani 1 1 d D U .
H46D H 0.374915 1.082733 0.206876 0.149 Uiso 1 1 calc R U .
C47D C 0.3576(8) 1.1728(10) 0.2220(8) 0.122(7) Uani 1 1 d D U .
H47G H 0.385693 1.178718 0.250265 0.147 Uiso 1 1 calc R U .
H47H H 0.351115 1.212628 0.204278 0.147 Uiso 1 1 calc R U .
C48D C 0.3130(9) 1.1535(11) 0.2386(9) 0.142(7) Uani 1 1 d D U .
C49D C 0.2724(9) 1.1411(12) 0.1965(9) 0.144(8) Uani 1 1 d D U .
H49D H 0.263456 1.181250 0.178907 0.172 Uiso 1 1 calc R U .
C50D C 0.2850(8) 1.0952(12) 0.1613(9) 0.139(8) Uani 1 1 d D U .
H50D H 0.290366 1.052634 0.175665 0.167 Uiso 1 1 calc R U .
C51D C 0.2463(10) 1.0948(14) 0.1145(10) 0.167(10) Uani 1 1 d D U .
H51J H 0.215200 1.080105 0.120280 0.250 Uiso 1 1 calc R U .
H51K H 0.242004 1.136920 0.101167 0.250 Uiso 1 1 calc R U .
H51L H 0.256454 1.067013 0.091496 0.250 Uiso 1 1 calc R U .
C52D C 0.2951(12) 1.2064(12) 0.2671(11) 0.179(12) Uani 1 1 d D U .
H52J H 0.287654 1.243386 0.246569 0.268 Uiso 1 1 calc R U .
H52K H 0.265464 1.192967 0.276579 0.268 Uiso 1 1 calc R U .
H52L H 0.320933 1.216249 0.296035 0.268 Uiso 1 1 calc R U .
C53D C 0.9842(9) 0.9070(12) 0.3944(9) 0.141(8) Uani 1 1 d D U .
H53G H 1.017062 0.925459 0.407662 0.169 Uiso 1 1 calc R U .
H53H H 0.986211 0.882656 0.365441 0.169 Uiso 1 1 calc R U .
C54D C 0.9738(10) 0.8623(12) 0.4315(9) 0.144(8) Uani 1 1 d D U .
C55D C 0.9467(11) 0.8076(12) 0.4157(10) 0.151(9) Uani 1 1 d D U .
H55D H 0.935563 0.799308 0.382103 0.181 Uiso 1 1 calc R U .
C56D C 0.9364(11) 0.7674(14) 0.4480(11) 0.159(11) Uani 1 1 d D U .
H56D H 0.920975 0.728961 0.437178 0.191 Uiso 1 1 calc R U .
C57D C 0.9474(12) 0.7805(15) 0.4938(11) 0.165(11) Uani 1 1 d D U .
H57D H 0.940338 0.750762 0.515779 0.198 Uiso 1 1 calc R U .
C58D C 0.9684(12) 0.8347(15) 0.5115(10) 0.166(11) Uani 1 1 d D U .
H58D H 0.974904 0.842893 0.545162 0.199 Uiso 1 1 calc R U .
C59D C 0.9808(12) 0.8793(15) 0.4802(10) 0.178(12) Uani 1 1 d D U .
H59D H 0.993325 0.918990 0.491623 0.213 Uiso 1 1 calc R U .
C60D C 1.0240(18) 1.048(2) 0.3123(17) 0.31(3) Uani 1 1 d D U .
H60J H 1.055943 1.068542 0.324103 0.460 Uiso 1 1 calc R U .
H60K H 1.026935 1.014964 0.289818 0.460 Uiso 1 1 calc R U .
H60L H 0.999839 1.078836 0.295726 0.460 Uiso 1 1 calc R U .
C1P C 0.575(3) 0.306(3) 0.607(2) 0.27(2) Uani 0.828(15) 1 d . U P
H1P1 H 0.571381 0.267525 0.587287 0.326 Uiso 0.828(15) 1 calc R U P
H1P2 H 0.542314 0.327388 0.597747 0.326 Uiso 0.828(15) 1 calc R U P
O2P O 0.6068(14) 0.342(2) 0.5929(14) 0.239(15) Uani 0.828(15) 1 d . U P
C3P C 0.6370(17) 0.301(2) 0.5810(15) 0.181(13) Uani 0.828(15) 1 d . U P
H3P1 H 0.625091 0.257953 0.582727 0.218 Uiso 0.828(15) 1 calc R U P
H3P2 H 0.670697 0.304717 0.601951 0.218 Uiso 0.828(15) 1 calc R U P
C4P C 0.6352(16) 0.318(2) 0.5339(16) 0.173(13) Uani 0.828(15) 1 d . U P
H4P1 H 0.601514 0.310638 0.513984 0.208 Uiso 0.828(15) 1 calc R U P
H4P2 H 0.657774 0.291280 0.521392 0.208 Uiso 0.828(15) 1 calc R U P
O5P O 0.6476(11) 0.3811(14) 0.5277(11) 0.182(10) Uani 0.828(15) 1 d . U P
C6P C 0.6534(16) 0.4027(19) 0.4839(15) 0.171(13) Uani 0.828(15) 1 d . U P
H6P1 H 0.622092 0.397427 0.459127 0.205 Uiso 0.828(15) 1 calc R U P
H6P2 H 0.678651 0.377281 0.473904 0.205 Uiso 0.828(15) 1 calc R U P
C7P C 0.6678(19) 0.467(2) 0.4855(19) 0.205(15) Uani 0.828(15) 1 d . U P
H7P1 H 0.685775 0.476496 0.460587 0.246 Uiso 0.828(15) 1 calc R U P
H7P2 H 0.688369 0.478361 0.517727 0.246 Uiso 0.828(15) 1 calc R U P
O8P O 0.6201(10) 0.4984(12) 0.4754(10) 0.176(9) Uani 0.828(15) 1 d . U P
C9P C 0.6287(15) 0.5661(19) 0.4907(14) 0.171(13) Uani 0.828(15) 1 d . U P
H9P1 H 0.642831 0.568337 0.526036 0.206 Uiso 0.828(15) 1 calc R U P
H9P2 H 0.652681 0.584763 0.474459 0.206 Uiso 0.828(15) 1 calc R U P
C10P C 0.5818(15) 0.602(2) 0.4779(13) 0.168(12) Uani 0.828(15) 1 d . U P
H10A H 0.583338 0.638879 0.499230 0.202 Uiso 0.828(15) 1 calc R U P
H10B H 0.553489 0.576117 0.480182 0.202 Uiso 0.828(15) 1 calc R U P
O11P O 0.5782(8) 0.6221(9) 0.4258(8) 0.132(7) Uani 0.828(15) 1 d . U P
C12P C 0.5680(12) 0.5787(15) 0.3857(11) 0.123(9) Uani 0.828(15) 1 d . U P
H12E H 0.597876 0.554188 0.385877 0.147 Uiso 0.828(15) 1 calc R U P
H12F H 0.541798 0.549549 0.389174 0.147 Uiso 0.828(15) 1 calc R U P
C13P C 0.5530(11) 0.6108(13) 0.3415(11) 0.112(8) Uani 0.828(15) 1 d . U P
H13I H 0.577604 0.643158 0.339882 0.134 Uiso 0.828(15) 1 calc R U P
H13J H 0.551625 0.581472 0.314521 0.134 Uiso 0.828(15) 1 calc R U P
O14P O 0.5078(7) 0.6383(8) 0.3360(7) 0.111(6) Uani 0.828(15) 1 d . U P
C15P C 0.4949(11) 0.6767(15) 0.2939(11) 0.117(9) Uani 0.828(15) 1 d . U P
H15I H 0.487662 0.650049 0.264769 0.141 Uiso 0.828(15) 1 calc R U P
H15J H 0.523180 0.703528 0.292608 0.141 Uiso 0.828(15) 1 calc R U P
C16P C 0.4515(11) 0.7162(14) 0.2938(11) 0.119(9) Uani 0.828(15) 1 d . U P
H16E H 0.444284 0.742544 0.264469 0.143 Uiso 0.828(15) 1 calc R U P
H16F H 0.422623 0.689310 0.292520 0.143 Uiso 0.828(15) 1 calc R U P
O17P O 0.4592(8) 0.7548(9) 0.3354(8) 0.132(7) Uani 0.828(15) 1 d . U P
C18P C 0.4160(14) 0.7881(17) 0.3417(13) 0.159(13) Uani 0.828(15) 1 d . U P
H18A H 0.386613 0.761219 0.332680 0.190 Uiso 0.828(15) 1 calc R U P
H18B H 0.410266 0.825565 0.320919 0.190 Uiso 0.828(15) 1 calc R U P
C19P C 0.3501(19) 0.336(2) 0.4138(18) 0.189(16) Uani 0.807(14) 1 d . U P
O20P O 0.3482(11) 0.3672(11) 0.4648(10) 0.164(9) Uani 0.807(14) 1 d . U P
C21P C 0.3062(14) 0.4011(16) 0.4540(12) 0.138(11) Uani 0.807(14) 1 d . U P
H21M H 0.277782 0.372539 0.445844 0.166 Uiso 0.807(14) 1 calc R U P
H21N H 0.305704 0.426929 0.425199 0.166 Uiso 0.807(14) 1 calc R U P
C22P C 0.3008(13) 0.4437(15) 0.4959(11) 0.123(9) Uani 0.807(14) 1 d . U P
H22I H 0.272531 0.472079 0.484906 0.147 Uiso 0.807(14) 1 calc R U P
H22J H 0.295164 0.418491 0.523041 0.147 Uiso 0.807(14) 1 calc R U P
O23P O 0.3452(9) 0.4787(10) 0.5113(8) 0.132(7) Uani 0.807(14) 1 d . U P
C24P C 0.3483(14) 0.5174(16) 0.5536(11) 0.128(10) Uani 0.807(14) 1 d . U P
H24E H 0.323250 0.550531 0.544725 0.153 Uiso 0.807(14) 1 calc R U P
H24F H 0.339031 0.491529 0.578698 0.153 Uiso 0.807(14) 1 calc R U P
C25P C 0.3897(14) 0.5432(15) 0.5727(13) 0.137(11) Uani 0.807(14) 1 d . U P
H25I H 0.387339 0.564645 0.602709 0.164 Uiso 0.807(14) 1 calc R U P
H25J H 0.396465 0.575072 0.550116 0.164 Uiso 0.807(14) 1 calc R U P
O26P O 0.4302(10) 0.5002(11) 0.5839(9) 0.158(8) Uani 0.807(14) 1 d . U P
C27P C 0.4785(15) 0.5277(18) 0.6003(13) 0.150(11) Uani 0.807(14) 1 d . U P
H27M H 0.502788 0.493647 0.604261 0.180 Uiso 0.807(14) 1 calc R U P
H27N H 0.483812 0.554620 0.573939 0.180 Uiso 0.807(14) 1 calc R U P
C28P C 0.4902(16) 0.564(2) 0.6441(13) 0.160(12) Uani 0.807(14) 1 d . U P
H28E H 0.472734 0.546442 0.667341 0.191 Uiso 0.807(14) 1 calc R U P
H28F H 0.525893 0.561238 0.658867 0.191 Uiso 0.807(14) 1 calc R U P
O29P O 0.4771(9) 0.6251(12) 0.6356(7) 0.142(8) Uani 0.807(14) 1 d . U P
C30P C 0.4775(15) 0.6595(18) 0.6785(13) 0.148(11) Uani 0.807(14) 1 d . U P
H30E H 0.506003 0.646859 0.704695 0.178 Uiso 0.807(14) 1 calc R U P
H30F H 0.447151 0.650617 0.689206 0.178 Uiso 0.807(14) 1 calc R U P
C31P C 0.4803(15) 0.7246(19) 0.6690(15) 0.157(12) Uani 0.807(14) 1 d . U P
H31E H 0.452708 0.735966 0.641429 0.188 Uiso 0.807(14) 1 calc R U P
H31F H 0.476410 0.748237 0.697558 0.188 Uiso 0.807(14) 1 calc R U P
O32P O 0.5249(10) 0.7424(12) 0.6582(8) 0.144(8) Uani 0.807(14) 1 d . U P
C33P C 0.5280(15) 0.8037(19) 0.6441(13) 0.149(12) Uani 0.807(14) 1 d . U P
H33M H 0.519644 0.830912 0.668911 0.179 Uiso 0.807(14) 1 calc R U P
H33N H 0.502899 0.810526 0.613547 0.179 Uiso 0.807(14) 1 calc R U P
C34P C 0.5741(15) 0.8227(18) 0.6373(14) 0.153(12) Uani 0.807(14) 1 d . U P
H34E H 0.599466 0.818895 0.668068 0.183 Uiso 0.807(14) 1 calc R U P
H34F H 0.572357 0.866857 0.627219 0.183 Uiso 0.807(14) 1 calc R U P
O35P O 0.5877(11) 0.7847(12) 0.6005(9) 0.18(1) Uani 0.807(14) 1 d . U P
C36P C 0.601(3) 0.813(3) 0.562(2) 0.25(2) Uani 0.807(14) 1 d . U P
O1W O 0.7202(8) 0.0238(9) -0.0531(7) 0.168(7) Uani 1 1 d . U .
O2W O 0.8978(8) 0.4001(10) 0.6660(6) 0.169(7) Uani 1 1 d . U .
O3W O 0.6645(7) -0.2713(10) 0.9100(7) 0.170(7) Uani 1 1 d . U .
O4W O 0.9467(10) 0.0884(13) 0.7123(8) 0.206(9) Uani 1 1 d . U .
O5W O 0.3080(12) 0.7978(13) 0.2077(10) 0.232(11) Uani 1 1 d . U .
O6W O 0.7276(10) 0.7690(15) 0.0815(10) 0.236(11) Uani 1 1 d . U .
O7W O 0.7564(13) 0.3631(14) 0.0880(9) 0.252(13) Uani 1 1 d . U .
O8W O 0.9428(13) 0.6189(15) 0.3649(12) 0.281(15) Uani 1 1 d . U .
O9W O 0.6856(12) 0.0718(14) 0.1006(8) 0.235(12) Uani 1 1 d . U .
O10W O 0.7199(12) -0.1186(16) 0.0381(10) 0.257(13) Uani 1 1 d . U .
O11W O 0.9003(11) 0.5333(15) 0.3109(12) 0.265(14) Uani 1 1 d . U .
O12W O 0.9250(13) 0.8433(19) 0.2811(14) 0.294(15) Uani 1 1 d . U .
O13W O 0.9617(12) 0.240(2) 0.7483(14) 0.320(18) Uani 1 1 d . U .
O14W O 0.5035(15) 0.453(2) 0.4814(17) 0.34(2) Uani 1 1 d . U .
O15W O 0.7312(15) -0.165(2) 0.9467(11) 0.312(18) Uani 1 1 d . U .
O16W O 0.9818(13) 0.388(2) 0.7342(11) 0.311(18) Uani 1 1 d . U .
O17W O 0.8005(15) -0.060(2) 0.0843(15) 0.34(2) Uani 1 1 d . U .
O18W O 0.6837(14) -0.0194(16) 0.0204(11) 0.279(15) Uani 1 1 d . U .
O19W O 0.6889(19) 0.305(2) 0.3236(17) 0.36(2) Uani 1 1 d . U .
O20W O 0.4657(18) 1.166(2) 0.4276(14) 0.34(2) Uani 1 1 d . U .
O21W O 0.8266(18) 0.806(3) 0.9638(16) 0.37(2) Uani 1 1 d . U .
O22W O 0.6421(17) 0.010(2) 0.0621(13) 0.312(18) Uani 1 1 d . U .
O23W O 0.7415(18) 0.273(2) 0.1399(18) 0.36(2) Uani 1 1 d . U .
O24W O 0.0730(14) 0.055(2) 0.9389(17) 0.35(2) Uani 1 1 d . U .
O25W O 0.0850(19) 0.182(2) 0.7978(18) 0.39(2) Uani 1 1 d . U .
O26W O 1.0039(15) 0.200(2) 0.8328(15) 0.34(2) Uani 1 1 d . U .
O27W O 0.3981(16) 1.123(3) 0.344(2) 0.39(2) Uani 1 1 d . U .
O28W O 0.5243(14) 0.194(2) 0.5174(14) 0.35(2) Uani 1 1 d . U .
O29W O 0.0068(16) 0.072(3) 0.8039(18) 0.37(2) Uani 1 1 d . U .
O30W O 0.9628(13) 0.708(2) 0.2933(14) 0.34(2) Uani 1 1 d . U .
O31W O 0.7328(17) -0.304(2) 0.9992(15) 0.192(17) Uani 0.5 1 d . U P
O32W O 0.6220(13) 0.5498(19) 0.6114(11) 0.161(16) Uani 0.5 1 d . U P
O33W O 0.8179(16) 0.007(3) -0.0030(14) 0.22(2) Uani 0.5 1 d . U P
O34W O 0.7815(15) 0.358(2) 0.2488(12) 0.172(16) Uani 0.5 1 d . U P
O35W O 0.7679(18) 0.275(4) 0.235(2) 0.24(2) Uani 0.5 1 d . U P
O36W O 0.843(3) 0.272(3) 0.182(3) 0.33(3) Uani 0.5 1 d . U P
O37W O 0.967(3) 0.801(4) 0.8258(19) 0.28(3) Uani 0.5 1 d . U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0076 0.0035 '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 0.0226 0.0127 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0139 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0886 0.0727 '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
O2A Mg1 O2B 176.6(6) . .
O2A Mg1 O1B 93.5(6) . .
O2B Mg1 O1B 83.4(6) . .
O2A Mg1 O3AB 90.9(6) . .
O2B Mg1 O3AB 90.6(6) . .
O1B Mg1 O3AB 92.7(6) . .
O2A Mg1 O1A 83.8(5) . .
O2B Mg1 O1A 94.4(6) . .
O1B Mg1 O1A 79.5(5) . .
O3AB Mg1 O1A 170.2(7) . .
O2A Mg1 O4AB 90.1(6) . .
O2B Mg1 O4AB 92.8(6) . .
O1B Mg1 O4AB 171.7(7) . .
O3AB Mg1 O4AB 94.7(7) . .
O1A Mg1 O4AB 93.5(7) . .
O2C Mg2 O2D 171.3(6) . .
O2C Mg2 O1D 90.4(6) . .
O2D Mg2 O1D 84.0(6) . .
O2C Mg2 O3CD 92.5(6) . .
O2D Mg2 O3CD 94.3(6) . .
O1D Mg2 O3CD 92.1(7) . .
O2C Mg2 O1C 82.7(6) . .
O2D Mg2 O1C 90.1(6) . .
O1D Mg2 O1C 84.0(6) . .
O3CD Mg2 O1C 173.8(6) . .
O2C Mg2 O4CD 93.6(6) . .
O2D Mg2 O4CD 91.7(6) . .
O1D Mg2 O4CD 174.9(6) . .
O3CD Mg2 O4CD 90.8(6) . .
O1C Mg2 O4CD 93.4(6) . .
C16A N1A C17A 120(2) . .
C2A O1A Mg1 130.7(12) . .
C4A O2A Mg1 132.9(11) . .
C15A O6A C20A 117(2) . .
C18A O9A C60A 119(3) . .
C22A O10A C8A 116.6(15) . .
C22A O11A C26A 108.2(15) . .
C28A O13A C24A 116.6(19) . .
C28A O14A C32A 108(2) . .
C34A O17A C1A 115.0(14) . .
C34A O18A C38A 109.8(14) . .
C40A O20A C36A 115.0(14) . .
C40A O21A C44A 110.6(14) . .
C46A O23A C42A 112.7(15) . .
C46A O24A C50A 112.2(16) . .
O17A C1A C14A 107.2(14) . .
O17A C1A C2A 110.0(14) . .
C14A C1A C2A 113.4(14) . .
O1A C2A C3A 125.1(16) . .
O1A C2A C1A 115.3(15) . .
C3A C2A C1A 119.1(16) . .
C2A C3A C12A 118.2(15) . .
C2A C3A C4A 123.3(15) . .
C12A C3A C4A 117.6(15) . .
O2A C4A C5A 119.2(16) . .
O2A C4A C3A 120.9(15) . .
C5A C4A C3A 119.9(16) . .
C10A C5A C4A 121.0(15) . .
C10A C5A C6A 117.5(15) . .
C4A C5A C6A 121.5(15) . .
O5A C6A C7A 120.2(16) . .
O5A C6A C5A 119.5(16) . .
C7A C6A C5A 120.3(17) . .
C6A C7A C8A 118.8(16) . .
C6A C7A C21A 120.5(17) . .
C8A C7A C21A 120.6(16) . .
C9A C8A C7A 122.8(17) . .
C9A C8A O10A 121.7(17) . .
C7A C8A O10A 115.5(16) . .
C8A C9A C10A 117.6(18) . .
C9A C10A C5A 122.8(16) . .
C9A C10A C11A 118.2(16) . .
C5A C10A C11A 118.9(15) . .
C12A C11A C10A 119.9(16) . .
C11A C12A C3A 122.4(15) . .
C11A C12A C13A 118.5(15) . .
C3A C12A C13A 119.0(14) . .
C12A C13A C14A 111.9(14) . .
C1A C14A C13A 106.6(14) . .
C1A C14A C15A 111.4(15) . .
C13A C14A C15A 109.5(15) . .
O6A C15A C14A 109.6(17) . .
O6A C15A C16A 114(2) . .
C14A C15A C16A 109.6(17) . .
O7A C16A N1A 126(2) . .
O7A C16A C15A 121(2) . .
N1A C16A C15A 112(2) . .
C53A C17A N1A 112.3(19) . .
C53A C17A C18A 109(2) . .
N1A C17A C18A 109(2) . .
O8A C18A O9A 132(3) . .
O8A C18A C17A 120(3) . .
O9A C18A C17A 108(3) . .
O10A C22A O11A 106.7(16) . .
O10A C22A C23A 105.9(16) . .
O11A C22A C23A 111.7(16) . .
C24A C23A C22A 108.5(17) . .
O13A C24A C25A 112.7(18) . .
O13A C24A C23A 107.7(16) . .
C25A C24A C23A 110.7(19) . .
O12A C25A C24A 109.9(19) . .
O12A C25A C26A 106.5(18) . .
C24A C25A C26A 108.6(17) . .
O11A C26A C25A 109.5(17) . .
O11A C26A C27A 105.4(18) . .
C25A C26A C27A 113.6(19) . .
O14A C28A O13A 104(2) . .
O14A C28A C29A 111(2) . .
O13A C28A C29A 107(2) . .
C28A C29A C30A 106(2) . .
O15A C30A C31A 107(2) . .
O15A C30A C29A 108(2) . .
C31A C30A C29A 112(3) . .
O16A C31A C30A 106(3) . .
O16A C31A C32A 102(2) . .
C30A C31A C32A 105(2) . .
O14A C32A C33A 97(3) . .
O14A C32A C31A 100(2) . .
C33A C32A C31A 110(3) . .
O17A C34A O18A 104.4(15) . .
O17A C34A C35A 112.9(16) . .
O18A C34A C35A 111.3(16) . .
C34A C35A C36A 110.7(15) . .
O20A C36A C35A 104.4(14) . .
O20A C36A C37A 111.2(14) . .
C35A C36A C37A 110.2(15) . .
O19A C37A C38A 108.9(16) . .
O19A C37A C36A 110.2(16) . .
C38A C37A C36A 109.8(15) . .
C37A C38A O18A 110.3(16) . .
C37A C38A C39A 110.6(18) . .
O18A C38A C39A 105.7(16) . .
O20A C40A O21A 104.3(15) . .
O20A C40A C41A 105.9(16) . .
O21A C40A C41A 109.7(15) . .
C40A C41A C42A 109.4(16) . .
O23A C42A C43A 112.7(14) . .
O23A C42A C41A 103.1(15) . .
C43A C42A C41A 107.0(16) . .
O22A C43A C42A 116.4(17) . .
O22A C43A C44A 109.9(16) . .
C42A C43A C44A 106.7(15) . .
O21A C44A C43A 107.8(15) . .
O21A C44A C45A 105.4(16) . .
C43A C44A C45A 114.3(17) . .
O23A C46A O24A 107.2(16) . .
O23A C46A C47A 111.5(16) . .
O24A C46A C47A 109.1(16) . .
C46A C47A C48A 113.2(17) . .
O26A C48A C49A 112.1(19) . .
O26A C48A C47A 109.1(18) . .
C49A C48A C47A 109.1(18) . .
O26A C48A C52A 110(2) . .
C49A C48A C52A 106.1(18) . .
C47A C48A C52A 110.2(19) . .
O25A C49A C48A 109.1(17) . .
O25A C49A C50A 107.0(17) . .
C48A C49A C50A 109.5(17) . .
O24A C50A C51A 103.4(19) . .
O24A C50A C49A 103.7(16) . .
C51A C50A C49A 110(2) . .
C17A C53A C54A 116.4(19) . .
C55A C54A C59A 120(2) . .
C55A C54A C53A 124(2) . .
C59A C54A C53A 116(2) . .
C56A C55A C54A 121(3) . .
C57A C56A C55A 119(3) . .
C56A C57A C58A 125(3) . .
C57A C58A C59A 120(3) . .
C58A C59A C54A 116(2) . .
C16B N1B C17B 121(2) . .
C2B O1B Mg1 129.0(12) . .
C4B O2B Mg1 133.6(12) . .
C15B O6B C20B 113.5(19) . .
C8B O10B C22B 117.6(15) . .
C22B O11B C26B 109.9(14) . .
C28B O13B C24B 113.3(18) . .
C28B O14B C32B 110(2) . .
C34B O17B C1B 116.0(13) . .
C38B O18B C34B 110.1(14) . .
C40B O20B C36B 113.6(14) . .
C40B O21B C44B 113.1(13) . .
C46B O23B C42B 113.5(15) . .
C46B O24B C50B 109.3(16) . .
O17B C1B C14B 107.0(14) . .
O17B C1B C2B 110.5(14) . .
C14B C1B C2B 114.7(15) . .
O1B C2B C3B 127.4(17) . .
O1B C2B C1B 112.8(15) . .
C3B C2B C1B 119.6(16) . .
C2B C3B C4B 121.7(16) . .
C2B C3B C12B 118.9(16) . .
C4B C3B C12B 118.3(15) . .
O2B C4B C5B 119.1(16) . .
O2B C4B C3B 121.3(16) . .
C5B C4B C3B 119.6(16) . .
C10B C5B C6B 119.1(16) . .
C10B C5B C4B 120.3(16) . .
C6B C5B C4B 120.6(16) . .
O5B C6B C7B 121.5(17) . .
O5B C6B C5B 119.1(16) . .
C7B C6B C5B 119.4(17) . .
C6B C7B C8B 118.3(17) . .
C6B C7B C21B 120.0(17) . .
C8B C7B C21B 121.7(17) . .
C9B C8B O10B 122.0(17) . .
C9B C8B C7B 124.2(18) . .
O10B C8B C7B 113.7(17) . .
C8B C9B C10B 117.1(18) . .
C9B C10B C5B 121.7(16) . .
C9B C10B C11B 118.6(16) . .
C5B C10B C11B 119.2(16) . .
C12B C11B C10B 120.4(16) . .
C11B C12B C3B 120.6(16) . .
C11B C12B C13B 120.4(15) . .
C3B C12B C13B 117.9(15) . .
C12B C13B C14B 115.0(15) . .
C1B C14B C13B 108.2(14) . .
C1B C14B C15B 112.2(15) . .
C13B C14B C15B 110.1(15) . .
O6B C15B C14B 110.4(17) . .
O6B C15B C16B 115.7(17) . .
C14B C15B C16B 108.2(17) . .
O7B C16B N1B 127(2) . .
O7B C16B C15B 120(2) . .
N1B C16B C15B 112.7(19) . .
N1B C17B C53B 109(2) . .
N1B C17B C18B 105(2) . .
C53B C17B C18B 111(2) . .
O8B C18B O9B 127(3) . .
O8B C18B C17B 124(3) . .
O9B C18B C17B 108(3) . .
O11B C22B O10B 107.0(15) . .
O11B C22B C23B 112.6(16) . .
O10B C22B C23B 106.6(15) . .
C24B C23B C22B 107.7(17) . .
O13B C24B C25B 110.9(17) . .
O13B C24B C23B 105.6(16) . .
C25B C24B C23B 110.7(17) . .
O12B C25B C24B 110.9(18) . .
O12B C25B C26B 110.7(18) . .
C24B C25B C26B 110.3(17) . .
O11B C26B C25B 111.4(17) . .
O11B C26B C27B 105.5(17) . .
C25B C26B C27B 117(2) . .
O14B C28B O13B 107(2) . .
O14B C28B C29B 110(2) . .
O13B C28B C29B 107(2) . .
C28B C29B C30B 104(2) . .
O15B C30B C31B 95(2) . .
O15B C30B C29B 110(3) . .
C31B C30B C29B 113(3) . .
O16B C31B C30B 105(3) . .
O16B C31B C32B 106(3) . .
C30B C31B C32B 102(2) . .
O14B C32B C33B 101(3) . .
O14B C32B C31B 102(2) . .
C33B C32B C31B 107(3) . .
O17B C34B O18B 104.6(13) . .
O17B C34B C35B 110.4(14) . .
O18B C34B C35B 111.3(15) . .
C34B C35B C36B 110.4(15) . .
O20B C36B C35B 104.8(14) . .
O20B C36B C37B 113.8(15) . .
C35B C36B C37B 111.6(15) . .
O19B C37B C38B 108.7(16) . .
O19B C37B C36B 112.8(16) . .
C38B C37B C36B 110.2(15) . .
O18B C38B C37B 111.5(16) . .
O18B C38B C39B 103.5(16) . .
C37B C38B C39B 112.1(17) . .
O20B C40B O21B 106.9(15) . .
O20B C40B C41B 106.4(15) . .
O21B C40B C41B 112.2(16) . .
C40B C41B C42B 108.3(16) . .
O23B C42B C43B 112.9(16) . .
O23B C42B C41B 103.5(15) . .
C43B C42B C41B 112.9(15) . .
O22B C43B C42B 118.2(19) . .
O22B C43B C44B 99.6(15) . .
C42B C43B C44B 105.4(16) . .
O21B C44B C43B 109.2(15) . .
O21B C44B C45B 105.5(15) . .
C43B C44B C45B 114.4(16) . .
O23B C46B O24B 104.7(16) . .
O23B C46B C47B 107.7(16) . .
O24B C46B C47B 106.1(17) . .
C48B C47B C46B 111.8(17) . .
C49B C48B O26B 111(2) . .
C49B C48B C47B 110.5(18) . .
O26B C48B C47B 106.7(18) . .
C49B C48B C52B 106(2) . .
O26B C48B C52B 109(2) . .
C47B C48B C52B 113(2) . .
O25B C49B C48B 111.7(18) . .
O25B C49B C50B 106.7(18) . .
C48B C49B C50B 111.6(19) . .
O24B C50B C51B 102.8(19) . .
O24B C50B C49B 104.9(17) . .
C51B C50B C49B 112(2) . .
C17B C53B C54B 116(2) . .
C55B C54B C59B 118(2) . .
C55B C54B C53B 125(2) . .
C59B C54B C53B 117(2) . .
C56B C55B C54B 121(3) . .
C57B C56B C55B 122(3) . .
C56B C57B C58B 121(3) . .
C57B C58B C59B 119(3) . .
C58B C59B C54B 119(2) . .
C16C N1C C17C 117.1(17) . .
C2C O1C Mg2 128.0(12) . .
C4C O2C Mg2 134.8(12) . .
C15C O6C C20C 114.8(17) . .
C18C O9C C60C 110(2) . .
C8C O10C C22C 116.6(17) . .
C22C O11C C26C 107.8(17) . .
C28C O13C C24C 113(2) . .
C28C O14C C32C 106(3) . .
C34C O17C C1C 114.9(13) . .
C34C O18C C38C 108.7(13) . .
C40C O20C C36C 115.7(14) . .
C40C O21C C44C 109.8(15) . .
C46C O23C C42C 115.4(16) . .
C46C O24C C50C 109.9(15) . .
O17C C1C C14C 109.8(14) . .
O17C C1C C2C 108.9(13) . .
C14C C1C C2C 114.4(14) . .
O1C C2C C3C 127.6(16) . .
O1C C2C C1C 113.7(15) . .
C3C C2C C1C 118.6(15) . .
C2C C3C C12C 121.0(15) . .
C2C C3C C4C 121.3(15) . .
C12C C3C C4C 117.6(15) . .
O2C C4C C5C 118.4(16) . .
O2C C4C C3C 122.0(16) . .
C5C C4C C3C 119.5(15) . .
C10C C5C C4C 121.8(16) . .
C10C C5C C6C 116.4(16) . .
C4C C5C C6C 121.9(16) . .
O5C C6C C7C 119.1(17) . .
O5C C6C C5C 118.0(16) . .
C7C C6C C5C 122.3(17) . .
C8C C7C C6C 116.3(17) . .
C8C C7C C21C 124.6(18) . .
C6C C7C C21C 119.0(18) . .
C9C C8C C7C 124.6(18) . .
C9C C8C O10C 121.0(18) . .
C7C C8C O10C 114.4(18) . .
C8C C9C C10C 117.0(18) . .
C5C C10C C9C 123.0(17) . .
C5C C10C C11C 118.7(16) . .
C9C C10C C11C 118.2(16) . .
C12C C11C C10C 119.9(17) . .
C11C C12C C3C 121.8(16) . .
C11C C12C C13C 118.6(15) . .
C3C C12C C13C 119.6(14) . .
C12C C13C C14C 111.3(14) . .
C1C C14C C15C 110.5(15) . .
C1C C14C C13C 108.9(14) . .
C15C C14C C13C 109.8(15) . .
O6C C15C C14C 109.2(16) . .
O6C C15C C16C 112.3(15) . .
C14C C15C C16C 109.8(15) . .
O7C C16C N1C 127.3(19) . .
O7C C16C C15C 119.0(18) . .
N1C C16C C15C 113.7(18) . .
C53C C17C N1C 110.1(17) . .
C53C C17C C18C 110.2(19) . .
N1C C17C C18C 107.9(17) . .
O8C C18C O9C 125(3) . .
O8C C18C C17C 124(2) . .
O9C C18C C17C 110(2) . .
O11C C22C O10C 111(2) . .
O11C C22C C23C 112(2) . .
O10C C22C C23C 108.8(18) . .
C24C C23C C22C 109.8(19) . .
C25C C24C C23C 115(2) . .
C25C C24C O13C 106.3(19) . .
C23C C24C O13C 110(2) . .
O12C C25C C24C 113(2) . .
O12C C25C C26C 108(2) . .
C24C C25C C26C 111.6(19) . .
O11C C26C C25C 110.3(19) . .
O11C C26C C27C 105(2) . .
C25C C26C C27C 112(2) . .
O14C C28C O13C 107(3) . .
O14C C28C C29C 110(3) . .
O13C C28C C29C 101(3) . .
C30C C29C C28C 102(3) . .
O15C C30C C31C 102(3) . .
O15C C30C C29C 109(3) . .
C31C C30C C29C 117(3) . .
C30C C31C O16C 104(4) . .
C30C C31C C32C 105(3) . .
O16C C31C C32C 105(3) . .
O14C C32C C33C 95(3) . .
O14C C32C C31C 103(3) . .
C33C C32C C31C 105(4) . .
O17C C34C O18C 105.5(14) . .
O17C C34C C35C 108.6(15) . .
O18C C34C C35C 110.3(14) . .
C34C C35C C36C 112.1(15) . .
O20C C36C C35C 105.9(15) . .
O20C C36C C37C 112.7(15) . .
C35C C36C C37C 108.9(14) . .
O19C C37C C38C 105.9(15) . .
O19C C37C C36C 110.1(15) . .
C38C C37C C36C 106.1(15) . .
O18C C38C C37C 108.9(15) . .
O18C C38C C39C 103.0(15) . .
C37C C38C C39C 112.1(17) . .
O20C C40C O21C 107.2(15) . .
O20C C40C C41C 108.7(16) . .
O21C C40C C41C 111.2(16) . .
C40C C41C C42C 112.0(16) . .
O23C C42C C43C 112.4(16) . .
O23C C42C C41C 107.5(16) . .
C43C C42C C41C 112.5(17) . .
O22C C43C C42C 112.5(19) . .
O22C C43C C44C 105.3(17) . .
C42C C43C C44C 109.4(18) . .
C43C C44C C45C 114.9(19) . .
C43C C44C O21C 106.0(16) . .
C45C C44C O21C 101.8(18) . .
O23C C46C O24C 105.8(17) . .
O23C C46C C47C 109.5(17) . .
O24C C46C C47C 108.9(18) . .
C46C C47C C48C 111.7(17) . .
O26C C48C C49C 109(2) . .
O26C C48C C47C 110.7(19) . .
C49C C48C C47C 109.6(19) . .
O26C C48C C52C 112(2) . .
C49C C48C C52C 104(2) . .
C47C C48C C52C 112(2) . .
O25C C49C C48C 114.9(19) . .
O25C C49C C50C 105.2(18) . .
C48C C49C C50C 112.8(19) . .
O24C C50C C49C 108.8(16) . .
O24C C50C C51C 106.2(18) . .
C49C C50C C51C 110(2) . .
C17C C53C C54C 116.4(19) . .
C55C C54C C59C 118(2) . .
C55C C54C C53C 123(2) . .
C59C C54C C53C 119(2) . .
C56C C55C C54C 121(2) . .
C57C C56C C55C 122(3) . .
C56C C57C C58C 121(3) . .
C57C C58C C59C 118(2) . .
C54C C59C C58C 119(2) . .
C16D N1D C17D 123(2) . .
C2D O1D Mg2 127.0(12) . .
C4D O2D Mg2 134.6(12) . .
C15D O6D C20D 113.8(18) . .
C18D O9D C60D 108(3) . .
C8D O10D C22D 116.9(16) . .
C22D O11D C26D 108.4(17) . .
C28D O13D C24D 115(2) . .
C28D O14D C32D 99(3) . .
C34D O17D C1D 114.5(13) . .
C34D O18D C38D 109.1(13) . .
C40D O20D C36D 118.5(14) . .
C40D O21D C44D 111.3(14) . .
C46D O23D C42D 115.5(16) . .
C46D O24D C50D 109.6(17) . .
O17D C1D C2D 112.0(15) . .
O17D C1D C14D 104.6(14) . .
C2D C1D C14D 113.6(14) . .
O1D C2D C3D 125.4(17) . .
O1D C2D C1D 113.3(16) . .
C3D C2D C1D 121.3(17) . .
C2D C3D C4D 123.2(16) . .
C2D C3D C12D 118.8(16) . .
C4D C3D C12D 118.0(16) . .
O2D C4D C5D 119.8(16) . .
O2D C4D C3D 120.7(16) . .
C5D C4D C3D 119.5(17) . .
C10D C5D C4D 121.7(16) . .
C10D C5D C6D 116.9(16) . .
C4D C5D C6D 121.3(17) . .
C7D C6D O5D 119.8(17) . .
C7D C6D C5D 122.8(19) . .
O5D C6D C5D 117.4(16) . .
C6D C7D C8D 115.7(18) . .
C6D C7D C21D 120.4(18) . .
C8D C7D C21D 123.7(18) . .
C9D C8D C7D 125.7(18) . .
C9D C8D O10D 121.2(18) . .
C7D C8D O10D 113.1(18) . .
C8D C9D C10D 116.0(18) . .
C9D C10D C5D 122.6(18) . .
C9D C10D C11D 119.0(17) . .
C5D C10D C11D 118.3(16) . .
C12D C11D C10D 121.5(18) . .
C11D C12D C3D 120.5(17) . .
C11D C12D C13D 121.4(17) . .
C3D C12D C13D 118.1(16) . .
C12D C13D C14D 116.2(16) . .
C1D C14D C13D 106.5(15) . .
C1D C14D C15D 111.2(14) . .
C13D C14D C15D 110.4(16) . .
O6D C15D C14D 108.2(16) . .
O6D C15D C16D 111.2(17) . .
C14D C15D C16D 112.5(15) . .
O7D C16D N1D 126(2) . .
O7D C16D C15D 119(2) . .
N1D C16D C15D 115(2) . .
N1D C17D C53D 114(2) . .
N1D C17D C18D 107.3(19) . .
C53D C17D C18D 108(2) . .
O8D C18D O9D 123(3) . .
O8D C18D C17D 126(3) . .
O9D C18D C17D 111(2) . .
O11D C22D O10D 112(2) . .
O11D C22D C23D 112(2) . .
O10D C22D C23D 107.5(18) . .
C24D C23D C22D 106.5(18) . .
C25D C24D O13D 100(2) . .
C25D C24D C23D 119(2) . .
O13D C24D C23D 108(2) . .
O12D C25D C24D 111(2) . .
O12D C25D C26D 111(2) . .
C24D C25D C26D 110(2) . .
O11D C26D C25D 111(2) . .
O11D C26D C27D 110(2) . .
C25D C26D C27D 110(2) . .
O14D C28D O13D 104(3) . .
O14D C28D C29D 112(3) . .
O13D C28D C29D 104(3) . .
C30D C29D C28D 101(3) . .
O15D C30D C31D 101(3) . .
O15D C30D C29D 114(3) . .
C31D C30D C29D 111(3) . .
O16D C31D C30D 99(3) . .
O16D C31D C32D 106(3) . .
C30D C31D C32D 100(3) . .
O14D C32D C33D 95(3) . .
O14D C32D C31D 98(3) . .
C33D C32D C31D 108(3) . .
O17D C34D O18D 102.1(14) . .
O17D C34D C35D 109.3(15) . .
O18D C34D C35D 112.2(15) . .
C34D C35D C36D 112.8(14) . .
O20D C36D C35D 107.3(14) . .
O20D C36D C37D 113.7(15) . .
C35D C36D C37D 108.3(14) . .
O19D C37D C38D 108.0(15) . .
O19D C37D C36D 110.2(15) . .
C38D C37D C36D 107.4(15) . .
O18D C38D C37D 109.4(14) . .
O18D C38D C39D 105.7(15) . .
C37D C38D C39D 115.4(17) . .
O20D C40D O21D 108.7(15) . .
O20D C40D C41D 111.2(15) . .
O21D C40D C41D 113.4(15) . .
C40D C41D C42D 111.6(15) . .
O23D C42D C43D 112.0(16) . .
O23D C42D C41D 106.9(15) . .
C43D C42D C41D 110.6(16) . .
O22D C43D C42D 115.9(18) . .
O22D C43D C44D 111.2(17) . .
C42D C43D C44D 108.2(16) . .
O21D C44D C43D 107.0(15) . .
O21D C44D C45D 105.9(16) . .
C43D C44D C45D 116.3(16) . .
O23D C46D O24D 108.4(18) . .
O23D C46D C47D 109.9(17) . .
O24D C46D C47D 109.0(18) . .
C48D C47D C46D 109.4(17) . .
O26D C48D C49D 111(2) . .
O26D C48D C47D 110.1(19) . .
C49D C48D C47D 109.4(19) . .
O26D C48D C52D 109.1(19) . .
C49D C48D C52D 106(2) . .
C47D C48D C52D 111.3(19) . .
C48D C49D O25D 112.6(19) . .
C48D C49D C50D 114(2) . .
O25D C49D C50D 107.3(18) . .
O24D C50D C51D 104(2) . .
O24D C50D C49D 108.1(18) . .
C51D C50D C49D 111(2) . .
C17D C53D C54D 117(2) . .
C59D C54D C55D 118(2) . .
C59D C54D C53D 122(2) . .
C55D C54D C53D 119(2) . .
C56D C55D C54D 120(2) . .
C57D C56D C55D 121(3) . .
C56D C57D C58D 123(3) . .
C57D C58D C59D 120(3) . .
C54D C59D C58D 117(2) . .
O2P C1P C18P 119(6) . 2_646
C1P O2P C3P 102(5) . .
O2P C3P C4P 101(4) . .
C3P C4P O5P 115(4) . .
C6P O5P C4P 121(3) . .
O5P C6P C7P 113(4) . .
C6P C7P O8P 102(4) . .
C7P O8P C9P 108(3) . .
C10P C9P O8P 111(3) . .
C9P C10P O11P 103(3) . .
C12P O11P C10P 123(2) . .
C13P C12P O11P 110(3) . .
O14P C13P C12P 112(3) . .
C13P O14P C15P 113(2) . .
O14P C15P C16P 112(3) . .
O17P C16P C15P 112(2) . .
C16P O17P C18P 115(2) . .
O17P C18P C1P 107(4) . 2_656
C36P C19P O20P 87(4) 2_646 .
C21P O20P C19P 104(3) . .
O20P C21P C22P 113(3) . .
O23P C22P C21P 108(3) . .
C22P O23P C24P 115(3) . .
C25P C24P O23P 118(3) . .
C24P C25P O26P 113(3) . .
C25P O26P C27P 116(3) . .
C28P C27P O26P 120(3) . .
O29P C28P C27P 112(3) . .
C28P O29P C30P 114(3) . .
O29P C30P C31P 109(3) . .
O32P C31P C30P 114(4) . .
C33P O32P C31P 116(3) . .
O32P C33P C34P 116(4) . .
C33P C34P O35P 110(3) . .
C36P O35P C34P 119(4) . .
O35P C36P C19P 100(5) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O2A 2.024(14) .
Mg1 O2B 2.064(13) .
Mg1 O1B 2.069(14) .
Mg1 O3AB 2.083(16) .
Mg1 O1A 2.088(15) .
Mg1 O4AB 2.112(16) .
Mg2 O2C 2.002(14) .
Mg2 O2D 2.008(15) .
Mg2 O1D 2.091(15) .
Mg2 O3CD 2.093(15) .
Mg2 O1C 2.122(14) .
Mg2 O4CD 2.125(15) .
N1A C16A 1.37(2) .
N1A C17A 1.49(2) .
O1A C2A 1.243(17) .
O2A C4A 1.304(17) .
O5A C6A 1.367(18) .
O6A C15A 1.37(2) .
O6A C20A 1.46(2) .
O7A C16A 1.23(2) .
O8A C18A 1.21(3) .
O9A C18A 1.32(3) .
O9A C60A 1.50(3) .
O10A C22A 1.393(19) .
O10A C8A 1.411(18) .
O11A C22A 1.410(19) .
O11A C26A 1.48(2) .
O12A C25A 1.39(2) .
O13A C28A 1.43(3) .
O13A C24A 1.47(2) .
O14A C28A 1.37(3) .
O14A C32A 1.53(3) .
O15A C30A 1.43(2) .
O16A C31A 1.45(3) .
O17A C34A 1.419(18) .
O17A C1A 1.440(18) .
O18A C34A 1.443(19) .
O18A C38A 1.476(19) .
O19A C37A 1.425(19) .
O20A C40A 1.410(18) .
O20A C36A 1.478(18) .
O21A C40A 1.428(19) .
O21A C44A 1.492(19) .
O22A C43A 1.40(2) .
O23A C46A 1.383(18) .
O23A C42A 1.465(19) .
O24A C46A 1.425(19) .
O24A C50A 1.50(2) .
O25A C49A 1.46(2) .
O26A C48A 1.44(2) .
C1A C14A 1.483(19) .
C1A C2A 1.53(2) .
C2A C3A 1.401(19) .
C3A C12A 1.439(19) .
C3A C4A 1.44(2) .
C4A C5A 1.416(19) .
C5A C10A 1.400(19) .
C5A C6A 1.42(2) .
C6A C7A 1.39(2) .
C7A C8A 1.40(2) .
C7A C21A 1.52(2) .
C8A C9A 1.37(2) .
C9A C10A 1.380(19) .
C10A C11A 1.464(19) .
C11A C12A 1.351(18) .
C12A C13A 1.53(2) .
C13A C14A 1.54(2) .
C14A C15A 1.54(2) .
C15A C16A 1.54(2) .
C17A C53A 1.48(2) .
C17A C18A 1.55(3) .
C22A C23A 1.51(2) .
C23A C24A 1.49(2) .
C24A C25A 1.47(2) .
C25A C26A 1.50(2) .
C26A C27A 1.52(2) .
C28A C29A 1.51(3) .
C29A C30A 1.53(3) .
C30A C31A 1.48(3) .
C31A C32A 1.60(3) .
C32A C33A 1.57(4) .
C34A C35A 1.49(2) .
C35A C36A 1.52(2) .
C36A C37A 1.54(2) .
C37A C38A 1.47(2) .
C38A C39A 1.57(2) .
C40A C41A 1.49(2) .
C41A C42A 1.53(2) .
C42A C43A 1.50(2) .
C43A C44A 1.50(2) .
C44A C45A 1.52(2) .
C46A C47A 1.49(2) .
C47A C48A 1.51(2) .
C48A C49A 1.49(2) .
C48A C52A 1.56(2) .
C49A C50A 1.53(2) .
C50A C51A 1.50(3) .
C53A C54A 1.54(2) .
C54A C55A 1.39(2) .
C54A C59A 1.43(3) .
C55A C56A 1.36(3) .
C56A C57A 1.30(3) .
C57A C58A 1.36(3) .
C58A C59A 1.42(3) .
N1B C16B 1.36(2) .
N1B C17B 1.48(2) .
O1B C2B 1.293(17) .
O2B C4B 1.284(17) .
O5B C6B 1.367(18) .
O6B C15B 1.362(19) .
O6B C20B 1.47(2) .
O7B C16B 1.22(2) .
O8B C18B 1.18(3) .
O9B C18B 1.28(3) .
O10B C8B 1.394(18) .
O10B C22B 1.422(18) .
O11B C22B 1.403(18) .
O11B C26B 1.48(2) .
O12B C25B 1.42(2) .
O13B C28B 1.45(3) .
O13B C24B 1.48(2) .
O14B C28B 1.38(3) .
O14B C32B 1.52(3) .
O15B C30B 1.451(15) .
O16B C31B 1.47(3) .
O17B C34B 1.418(17) .
O17B C1B 1.435(18) .
O18B C38B 1.430(18) .
O18B C34B 1.437(18) .
O19B C37B 1.419(19) .
O20B C40B 1.413(18) .
O20B C36B 1.449(18) .
O21B C40B 1.427(18) .
O21B C44B 1.495(18) .
O22B C43B 1.36(2) .
O23B C46B 1.392(18) .
O23B C42B 1.456(19) .
O24B C46B 1.44(2) .
O24B C50B 1.48(2) .
O25B C49B 1.47(2) .
O26B C48B 1.48(2) .
C1B C14B 1.489(19) .
C1B C2B 1.53(2) .
C2B C3B 1.385(19) .
C3B C4B 1.45(2) .
C3B C12B 1.448(19) .
C4B C5B 1.43(2) .
C5B C10B 1.394(19) .
C5B C6B 1.43(2) .
C6B C7B 1.38(2) .
C7B C8B 1.40(2) .
C7B C21B 1.51(2) .
C8B C9B 1.36(2) .
C9B C10B 1.390(19) .
C10B C11B 1.45(2) .
C11B C12B 1.372(19) .
C12B C13B 1.50(2) .
C13B C14B 1.52(2) .
C14B C15B 1.53(2) .
C15B C16B 1.54(2) .
C17B C53B 1.48(2) .
C17B C18B 1.55(3) .
C22B C23B 1.52(2) .
C23B C24B 1.51(2) .
C24B C25B 1.48(2) .
C25B C26B 1.50(2) .
C26B C27B 1.50(2) .
C28B C29B 1.52(3) .
C29B C30B 1.56(3) .
C30B C31B 1.49(3) .
C31B C32B 1.61(3) .
C32B C33B 1.57(3) .
C34B C35B 1.48(2) .
C35B C36B 1.53(2) .
C36B C37B 1.53(2) .
C37B C38B 1.47(2) .
C38B C39B 1.58(2) .
C40B C41B 1.49(2) .
C41B C42B 1.56(2) .
C42B C43B 1.49(2) .
C43B C44B 1.50(2) .
C44B C45B 1.53(2) .
C46B C47B 1.53(2) .
C47B C48B 1.48(2) .
C48B C49B 1.47(2) .
C48B C52B 1.55(2) .
C49B C50B 1.51(2) .
C50B C51B 1.49(3) .
C53B C54B 1.55(3) .
C54B C55B 1.38(3) .
C54B C59B 1.42(2) .
C55B C56B 1.35(3) .
C56B C57B 1.31(3) .
C57B C58B 1.37(3) .
C58B C59B 1.39(3) .
N1C C16C 1.35(2) .
N1C C17C 1.50(2) .
O1C C2C 1.234(16) .
O2C C4C 1.306(17) .
O5C C6C 1.366(19) .
O6C C15C 1.395(18) .
O6C C20C 1.46(2) .
O7C C16C 1.24(2) .
O8C C18C 1.20(2) .
O9C C18C 1.30(2) .
O9C C60C 1.51(3) .
O10C C8C 1.390(19) .
O10C C22C 1.42(2) .
O11C C22C 1.39(2) .
O11C C26C 1.47(2) .
O12C C25C 1.41(2) .
O13C C28C 1.42(3) .
O13C C24C 1.49(2) .
O14C C28C 1.38(3) .
O14C C32C 1.54(3) .
O15C C30C 1.45(3) .
O16C C31C 1.48(3) .
O17C C34C 1.421(17) .
O17C C1C 1.430(17) .
O18C C34C 1.442(18) .
O18C C38C 1.462(18) .
O19C C37C 1.459(19) .
O20C C40C 1.432(18) .
O20C C36C 1.433(19) .
O21C C40C 1.435(19) .
O21C C44C 1.52(2) .
O22C C43C 1.35(2) .
O23C C46C 1.390(19) .
O23C C42C 1.458(19) .
O24C C46C 1.45(2) .
O24C C50C 1.49(2) .
O25C C49C 1.45(2) .
O26C C48C 1.45(2) .
C1C C14C 1.486(19) .
C1C C2C 1.54(2) .
C2C C3C 1.385(19) .
C3C C12C 1.438(19) .
C3C C4C 1.444(19) .
C4C C5C 1.42(2) .
C5C C10C 1.373(19) .
C5C C6C 1.44(2) .
C6C C7C 1.39(2) .
C7C C8C 1.39(2) .
C7C C21C 1.51(2) .
C8C C9C 1.37(2) .
C9C C10C 1.41(2) .
C10C C11C 1.47(2) .
C11C C12C 1.358(19) .
C12C C13C 1.51(2) .
C13C C14C 1.54(2) .
C14C C15C 1.52(2) .
C15C C16C 1.55(2) .
C17C C53C 1.49(2) .
C17C C18C 1.53(3) .
C22C C23C 1.52(2) .
C23C C24C 1.48(2) .
C24C C25C 1.45(2) .
C25C C26C 1.49(2) .
C26C C27C 1.54(2) .
C28C C29C 1.54(3) .
C29C C30C 1.53(3) .
C30C C31C 1.47(4) .
C31C C32C 1.60(4) .
C32C C33C 1.60(4) .
C34C C35C 1.52(2) .
C35C C36C 1.53(2) .
C36C C37C 1.53(2) .
C37C C38C 1.49(2) .
C38C C39C 1.57(2) .
C40C C41C 1.48(2) .
C41C C42C 1.53(2) .
C42C C43C 1.46(2) .
C43C C44C 1.51(2) .
C44C C45C 1.51(2) .
C46C C47C 1.49(2) .
C47C C48C 1.50(2) .
C48C C49C 1.48(2) .
C48C C52C 1.55(3) .
C49C C50C 1.50(2) .
C50C C51C 1.52(2) .
C53C C54C 1.54(2) .
C54C C55C 1.37(2) .
C54C C59C 1.41(2) .
C55C C56C 1.34(2) .
C56C C57C 1.31(2) .
C57C C58C 1.37(3) .
C58C C59C 1.41(3) .
N1D C16D 1.35(2) .
N1D C17D 1.47(2) .
O1D C2D 1.268(18) .
O2D C4D 1.291(17) .
O5D C6D 1.384(19) .
O6D C15D 1.384(19) .
O6D C20D 1.46(2) .
O7D C16D 1.21(2) .
O8D C18D 1.21(3) .
O9D C18D 1.30(3) .
O9D C60D 1.52(3) .
O10D C8D 1.401(19) .
O10D C22D 1.41(2) .
O11D C22D 1.40(2) .
O11D C26D 1.48(2) .
O12D C25D 1.41(2) .
O13D C28D 1.38(3) .
O13D C24D 1.48(2) .
O14D C28D 1.34(3) .
O14D C32D 1.55(3) .
O15D C30D 1.46(3) .
O16D C31D 1.45(3) .
O17D C34D 1.429(18) .
O17D C1D 1.445(18) .
O18D C34D 1.447(18) .
O18D C38D 1.453(18) .
O19D C37D 1.413(18) .
O20D C40D 1.399(18) .
O20D C36D 1.440(18) .
O21D C40D 1.423(18) .
O21D C44D 1.492(19) .
O22D C43D 1.39(2) .
O23D C46D 1.392(19) .
O23D C42D 1.458(19) .
O24D C46D 1.43(2) .
O24D C50D 1.50(2) .
O25D C49D 1.48(2) .
O26D C48D 1.45(2) .
C1D C2D 1.52(2) .
C1D C14D 1.52(2) .
C2D C3D 1.40(2) .
C3D C4D 1.45(2) .
C3D C12D 1.46(2) .
C4D C5D 1.42(2) .
C5D C10D 1.39(2) .
C5D C6D 1.43(2) .
C6D C7D 1.37(2) .
C7D C8D 1.40(2) .
C7D C21D 1.53(2) .
C8D C9D 1.38(2) .
C9D C10D 1.39(2) .
C10D C11D 1.46(2) .
C11D C12D 1.36(2) .
C12D C13D 1.50(2) .
C13D C14D 1.53(2) .
C14D C15D 1.53(2) .
C15D C16D 1.54(2) .
C17D C53D 1.49(2) .
C17D C18D 1.55(3) .
C22D C23D 1.52(2) .
C23D C24D 1.51(2) .
C24D C25D 1.45(2) .
C25D C26D 1.48(2) .
C26D C27D 1.52(3) .
C28D C29D 1.54(3) .
C29D C30D 1.53(3) .
C30D C31D 1.51(4) .
C31D C32D 1.63(4) .
C32D C33D 1.57(4) .
C34D C35D 1.50(2) .
C35D C36D 1.52(2) .
C36D C37D 1.54(2) .
C37D C38D 1.50(2) .
C38D C39D 1.56(2) .
C40D C41D 1.46(2) .
C41D C42D 1.54(2) .
C42D C43D 1.47(2) .
C43D C44D 1.50(2) .
C44D C45D 1.52(2) .
C46D C47D 1.50(2) .
C47D C48D 1.50(2) .
C48D C49D 1.46(2) .
C48D C52D 1.55(2) .
C49D C50D 1.51(2) .
C50D C51D 1.50(2) .
C53D C54D 1.51(2) .
C54D C59D 1.40(3) .
C54D C55D 1.41(2) .
C55D C56D 1.35(2) .
C56D C57D 1.30(3) .
C57D C58D 1.35(3) .
C58D C59D 1.41(3) .
C1P O2P 1.32(6) .
C1P C18P 1.49(6) 2_646
O2P C3P 1.33(5) .
C3P C4P 1.38(5) .
C4P O5P 1.42(4) .
O5P C6P 1.38(4) .
C6P C7P 1.44(5) .
C7P O8P 1.47(5) .
O8P C9P 1.53(4) .
C9P C10P 1.50(5) .
C10P O11P 1.52(4) .
O11P C12P 1.45(3) .
C12P C13P 1.41(4) .
C13P O14P 1.37(3) .
O14P C15P 1.43(3) .
C15P C16P 1.49(4) .
C16P O17P 1.42(3) .
O17P C18P 1.46(4) .
C19P C36P 1.46(7) 2_646
C19P O20P 1.61(5) .
O20P C21P 1.36(4) .
C21P C22P 1.54(4) .
C22P O23P 1.43(4) .
O23P C24P 1.45(4) .
C24P C25P 1.28(4) .
C25P O26P 1.44(4) .
O26P C27P 1.45(4) .
C27P C28P 1.44(5) .
C28P O29P 1.37(4) .
O29P C30P 1.43(4) .
C30P C31P 1.43(5) .
C31P O32P 1.41(4) .
O32P C33P 1.39(4) .
C33P C34P 1.42(5) .
C34P O35P 1.45(4) .
O35P C36P 1.39(5) .
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_4
C34A O17A C1A C14A 146.6(16) . .
C34A O17A C1A C2A -89.7(19) . .
Mg1 O1A C2A C3A -16(3) . .
Mg1 O1A C2A C1A 157.0(12) . .
O17A C1A C2A O1A 27(2) . .
C14A C1A C2A O1A 146.7(17) . .
O17A C1A C2A C3A -160.4(16) . .
C14A C1A C2A C3A -40(2) . .
O1A C2A C3A C12A -168.4(18) . .
C1A C2A C3A C12A 19(3) . .
O1A C2A C3A C4A 1(3) . .
C1A C2A C3A C4A -171.5(18) . .
Mg1 O2A C4A C5A 163.7(13) . .
Mg1 O2A C4A C3A -18(3) . .
C2A C3A C4A O2A 16(3) . .
C12A C3A C4A O2A -174.8(18) . .
C2A C3A C4A C5A -166.1(18) . .
C12A C3A C4A C5A 3(3) . .
O2A C4A C5A C10A 178.6(18) . .
C3A C4A C5A C10A 1(3) . .
O2A C4A C5A C6A -3(3) . .
C3A C4A C5A C6A 178.9(18) . .
C10A C5A C6A O5A -178.6(17) . .
C4A C5A C6A O5A 3(3) . .
C10A C5A C6A C7A 3(3) . .
C4A C5A C6A C7A -175.1(18) . .
O5A C6A C7A C8A -178.0(19) . .
C5A C6A C7A C8A 0(3) . .
O5A C6A C7A C21A -1(3) . .
C5A C6A C7A C21A 178(2) . .
C6A C7A C8A C9A -3(3) . .
C21A C7A C8A C9A 179(2) . .
C6A C7A C8A O10A 175.1(18) . .
C21A C7A C8A O10A -2(3) . .
C22A O10A C8A C9A 18(3) . .
C22A O10A C8A C7A -160.7(18) . .
C7A C8A C9A C10A 2(3) . .
O10A C8A C9A C10A -175.9(18) . .
C8A C9A C10A C5A 1(3) . .
C8A C9A C10A C11A 176.8(18) . .
C4A C5A C10A C9A 174.1(19) . .
C6A C5A C10A C9A -4(3) . .
C4A C5A C10A C11A -1(3) . .
C6A C5A C10A C11A -179.4(17) . .
C9A C10A C11A C12A -178.0(18) . .
C5A C10A C11A C12A -2(3) . .
C10A C11A C12A C3A 6(3) . .
C10A C11A C12A C13A -170.8(17) . .
C2A C3A C12A C11A 162.9(19) . .
C4A C3A C12A C11A -7(3) . .
C2A C3A C12A C13A -20(3) . .
C4A C3A C12A C13A 170.5(18) . .
C11A C12A C13A C14A -143.3(18) . .
C3A C12A C13A C14A 39(2) . .
O17A C1A C14A C13A 178.5(14) . .
C2A C1A C14A C13A 57(2) . .
O17A C1A C14A C15A -62(2) . .
C2A C1A C14A C15A 176.2(17) . .
C12A C13A C14A C1A -56(2) . .
C12A C13A C14A C15A -176.9(16) . .
C20A O6A C15A C14A 159.5(18) . .
C20A O6A C15A C16A -77(3) . .
C1A C14A C15A O6A -65(2) . .
C13A C14A C15A O6A 52(2) . .
C1A C14A C15A C16A 169.0(19) . .
C13A C14A C15A C16A -73(2) . .
C17A N1A C16A O7A -3(4) . .
C17A N1A C16A C15A -174.6(18) . .
O6A C15A C16A O7A 168(3) . .
C14A C15A C16A O7A -69(3) . .
O6A C15A C16A N1A -20(3) . .
C14A C15A C16A N1A 103(2) . .
C16A N1A C17A C53A 127(2) . .
C16A N1A C17A C18A -112(3) . .
C60A O9A C18A O8A -4(7) . .
C60A O9A C18A C17A -173(3) . .
C53A C17A C18A O8A 112(4) . .
N1A C17A C18A O8A -11(5) . .
C53A C17A C18A O9A -77(3) . .
N1A C17A C18A O9A 160(3) . .
C8A O10A C22A O11A -86(2) . .
C8A O10A C22A C23A 154.6(17) . .
C26A O11A C22A O10A -177.5(15) . .
C26A O11A C22A C23A -62(2) . .
O10A C22A C23A C24A 174.7(18) . .
O11A C22A C23A C24A 59(2) . .
C28A O13A C24A C25A 93(3) . .
C28A O13A C24A C23A -145(2) . .
C22A C23A C24A O13A -179.6(18) . .
C22A C23A C24A C25A -56(2) . .
O13A C24A C25A O12A -65(3) . .
C23A C24A C25A O12A 174(2) . .
O13A C24A C25A C26A 178.7(18) . .
C23A C24A C25A C26A 58(3) . .
C22A O11A C26A C25A 63(2) . .
C22A O11A C26A C27A -174.7(19) . .
O12A C25A C26A O11A -179.0(19) . .
C24A C25A C26A O11A -61(2) . .
O12A C25A C26A C27A 63(3) . .
C24A C25A C26A C27A -178(2) . .
C32A O14A C28A O13A 173(2) . .
C32A O14A C28A C29A -72(3) . .
C24A O13A C28A O14A -106(3) . .
C24A O13A C28A C29A 137(2) . .
O14A C28A C29A C30A 60(3) . .
O13A C28A C29A C30A 172(2) . .
C28A C29A C30A O15A -174(3) . .
C28A C29A C30A C31A -57(3) . .
O15A C30A C31A O16A -71(3) . .
C29A C30A C31A O16A 171(2) . .
O15A C30A C31A C32A -179(3) . .
C29A C30A C31A C32A 64(3) . .
C28A O14A C32A C33A -175(3) . .
C28A O14A C32A C31A 73(3) . .
O16A C31A C32A O14A -178(2) . .
C30A C31A C32A O14A -67(3) . .
O16A C31A C32A C33A 81(4) . .
C30A C31A C32A C33A -168(3) . .
C1A O17A C34A O18A -85.7(18) . .
C1A O17A C34A C35A 153.3(17) . .
C38A O18A C34A O17A 176.2(15) . .
C38A O18A C34A C35A -62(2) . .
O17A C34A C35A C36A 173.7(16) . .
O18A C34A C35A C36A 57(2) . .
C40A O20A C36A C35A -139.9(16) . .
C40A O20A C36A C37A 101.3(18) . .
C34A C35A C36A O20A -171.3(16) . .
C34A C35A C36A C37A -52(2) . .
O20A C36A C37A O19A -71(2) . .
C35A C36A C37A O19A 173.3(16) . .
O20A C36A C37A C38A 168.6(16) . .
C35A C36A C37A C38A 53(2) . .
O19A C37A C38A O18A -179.4(17) . .
C36A C37A C38A O18A -59(2) . .
O19A C37A C38A C39A 64(2) . .
C36A C37A C38A C39A -175.2(19) . .
C34A O18A C38A C37A 63(2) . .
C34A O18A C38A C39A -177.1(18) . .
C36A O20A C40A O21A -78.0(17) . .
C36A O20A C40A C41A 166.3(15) . .
C44A O21A C40A O20A -173.3(14) . .
C44A O21A C40A C41A -60(2) . .
O20A C40A C41A C42A 171.1(16) . .
O21A C40A C41A C42A 59(2) . .
C46A O23A C42A C43A 78(2) . .
C46A O23A C42A C41A -167.4(16) . .
C40A C41A C42A O23A 179.8(16) . .
C40A C41A C42A C43A -61(2) . .
O23A C42A C43A O22A 53(2) . .
C41A C42A C43A O22A -59(2) . .
O23A C42A C43A C44A 176.5(16) . .
C41A C42A C43A C44A 64(2) . .
C40A O21A C44A C43A 63.6(19) . .
C40A O21A C44A C45A -174.0(16) . .
O22A C43A C44A O21A 62.1(19) . .
C42A C43A C44A O21A -65(2) . .
O22A C43A C44A C45A -55(2) . .
C42A C43A C44A C45A 178.3(18) . .
C42A O23A C46A O24A -96.9(18) . .
C42A O23A C46A C47A 143.7(17) . .
C50A O24A C46A O23A 177.7(16) . .
C50A O24A C46A C47A -62(2) . .
O23A C46A C47A C48A 170.6(18) . .
O24A C46A C47A C48A 52(2) . .
C46A C47A C48A O26A 71(2) . .
C46A C47A C48A C49A -52(3) . .
C46A C47A C48A C52A -168(2) . .
O26A C48A C49A O25A 55(2) . .
C47A C48A C49A O25A 175.7(18) . .
C52A C48A C49A O25A -66(2) . .
O26A C48A C49A C50A -62(2) . .
C47A C48A C49A C50A 59(2) . .
C52A C48A C49A C50A 178(2) . .
C46A O24A C50A C51A -178(2) . .
C46A O24A C50A C49A 67(2) . .
O25A C49A C50A O24A 177.2(18) . .
C48A C49A C50A O24A -65(2) . .
O25A C49A C50A C51A 67(3) . .
C48A C49A C50A C51A -175(2) . .
N1A C17A C53A C54A -74(3) . .
C18A C17A C53A C54A 165(2) . .
C17A C53A C54A C55A -9(4) . .
C17A C53A C54A C59A 167(2) . .
C59A C54A C55A C56A 7(4) . .
C53A C54A C55A C56A -177(2) . .
C54A C55A C56A C57A -4(5) . .
C55A C56A C57A C58A -4(6) . .
C56A C57A C58A C59A 8(6) . .
C57A C58A C59A C54A -4(5) . .
C55A C54A C59A C58A -3(4) . .
C53A C54A C59A C58A -179(2) . .
C34B O17B C1B C14B 143.7(16) . .
C34B O17B C1B C2B -90.8(19) . .
Mg1 O1B C2B C3B -18(3) . .
Mg1 O1B C2B C1B 156.9(13) . .
O17B C1B C2B O1B 26(2) . .
C14B C1B C2B O1B 147.3(17) . .
O17B C1B C2B C3B -158.3(17) . .
C14B C1B C2B C3B -37(3) . .
O1B C2B C3B C4B 4(3) . .
C1B C2B C3B C4B -171.1(19) . .
O1B C2B C3B C12B -163.9(19) . .
C1B C2B C3B C12B 21(3) . .
Mg1 O2B C4B C5B 161.8(14) . .
Mg1 O2B C4B C3B -19(3) . .
C2B C3B C4B O2B 15(3) . .
C12B C3B C4B O2B -177.5(18) . .
C2B C3B C4B C5B -165.9(19) . .
C12B C3B C4B C5B 2(3) . .
O2B C4B C5B C10B -177.0(18) . .
C3B C4B C5B C10B 4(3) . .
O2B C4B C5B C6B 1(3) . .
C3B C4B C5B C6B -178.1(19) . .
C10B C5B C6B O5B -179.0(17) . .
C4B C5B C6B O5B 3(3) . .
C10B C5B C6B C7B 2(3) . .
C4B C5B C6B C7B -176(2) . .
O5B C6B C7B C8B -177.8(19) . .
C5B C6B C7B C8B 1(3) . .
O5B C6B C7B C21B -1(3) . .
C5B C6B C7B C21B 179(2) . .
C22B O10B C8B C9B 19(3) . .
C22B O10B C8B C7B -163.9(18) . .
C6B C7B C8B C9B -5(4) . .
C21B C7B C8B C9B 178(2) . .
C6B C7B C8B O10B 178(2) . .
C21B C7B C8B O10B 1(3) . .
O10B C8B C9B C10B -178.3(18) . .
C7B C8B C9B C10B 5(3) . .
C8B C9B C10B C5B -2(3) . .
C8B C9B C10B C11B -173(2) . .
C6B C5B C10B C9B -2(3) . .
C4B C5B C10B C9B 176.5(19) . .
C6B C5B C10B C11B 169.5(19) . .
C4B C5B C10B C11B -12(3) . .
C9B C10B C11B C12B -172.7(19) . .
C5B C10B C11B C12B 16(3) . .
C10B C11B C12B C3B -10(3) . .
C10B C11B C12B C13B -178.5(19) . .
C2B C3B C12B C11B 170(2) . .
C4B C3B C12B C11B 2(3) . .
C2B C3B C12B C13B -22(3) . .
C4B C3B C12B C13B 170.0(19) . .
C11B C12B C13B C14B -153.7(19) . .
C3B C12B C13B C14B 38(3) . .
O17B C1B C14B C13B 172.6(16) . .
C2B C1B C14B C13B 50(2) . .
O17B C1B C14B C15B -66(2) . .
C2B C1B C14B C15B 171.3(17) . .
C12B C13B C14B C1B -51(2) . .
C12B C13B C14B C15B -173.8(17) . .
C20B O6B C15B C14B 160.9(16) . .
C20B O6B C15B C16B -76(2) . .
C1B C14B C15B O6B -66(2) . .
C13B C14B C15B O6B 55(2) . .
C1B C14B C15B C16B 166.5(17) . .
C13B C14B C15B C16B -73(2) . .
C17B N1B C16B O7B 0(4) . .
C17B N1B C16B C15B -177.5(19) . .
O6B C15B C16B O7B 161(2) . .
C14B C15B C16B O7B -74(3) . .
O6B C15B C16B N1B -21(3) . .
C14B C15B C16B N1B 104(2) . .
C16B N1B C17B C53B 126(2) . .
C16B N1B C17B C18B -115(3) . .
N1B C17B C18B O8B 4(5) . .
C53B C17B C18B O8B 121(5) . .
N1B C17B C18B O9B 177(3) . .
C53B C17B C18B O9B -66(3) . .
C26B O11B C22B O10B -177.3(16) . .
C26B O11B C22B C23B -61(2) . .
C8B O10B C22B O11B -84(2) . .
C8B O10B C22B C23B 155.6(18) . .
O11B C22B C23B C24B 60(2) . .
O10B C22B C23B C24B 176.6(18) . .
C28B O13B C24B C25B 102(2) . .
C28B O13B C24B C23B -138(2) . .
C22B C23B C24B O13B -175.9(18) . .
C22B C23B C24B C25B -56(3) . .
O13B C24B C25B O12B -65(3) . .
C23B C24B C25B O12B 179(2) . .
O13B C24B C25B C26B 172.4(18) . .
C23B C24B C25B C26B 56(3) . .
C22B O11B C26B C25B 58(2) . .
C22B O11B C26B C27B -174.7(19) . .
O12B C25B C26B O11B -178.8(18) . .
C24B C25B C26B O11B -56(3) . .
O12B C25B C26B C27B 60(3) . .
C24B C25B C26B C27B -177(2) . .
C32B O14B C28B O13B 173(2) . .
C32B O14B C28B C29B -71(3) . .
C24B O13B C28B O14B -102(2) . .
C24B O13B C28B C29B 140(2) . .
O14B C28B C29B C30B 59(4) . .
O13B C28B C29B C30B 175(3) . .
C28B C29B C30B O15B -165(3) . .
C28B C29B C30B C31B -60(4) . .
O15B C30B C31B O16B -70(3) . .
C29B C30B C31B O16B 176(3) . .
O15B C30B C31B C32B 179(3) . .
C29B C30B C31B C32B 65(3) . .
C28B O14B C32B C33B -177(3) . .
C28B O14B C32B C31B 72(3) . .
O16B C31B C32B O14B -176(2) . .
C30B C31B C32B O14B -66(3) . .
O16B C31B C32B C33B 78(4) . .
C30B C31B C32B C33B -172(3) . .
C1B O17B C34B O18B -85.0(17) . .
C1B O17B C34B C35B 155.2(16) . .
C38B O18B C34B O17B 177.4(14) . .
C38B O18B C34B C35B -63.4(19) . .
O17B C34B C35B C36B 171.6(16) . .
O18B C34B C35B C36B 56(2) . .
C40B O20B C36B C35B -140.8(17) . .
C40B O20B C36B C37B 97.0(19) . .
C34B C35B C36B O20B -172.4(16) . .
C34B C35B C36B C37B -49(2) . .
O20B C36B C37B O19B -71(2) . .
C35B C36B C37B O19B 170.4(16) . .
O20B C36B C37B C38B 167.1(16) . .
C35B C36B C37B C38B 49(2) . .
C34B O18B C38B C37B 64(2) . .
C34B O18B C38B C39B -175.7(17) . .
O19B C37B C38B O18B 179.8(17) . .
C36B C37B C38B O18B -56(2) . .
O19B C37B C38B C39B 64(2) . .
C36B C37B C38B C39B -171.6(19) . .
C36B O20B C40B O21B -77.6(19) . .
C36B O20B C40B C41B 162.3(16) . .
C44B O21B C40B O20B -173.2(14) . .
C44B O21B C40B C41B -57(2) . .
O20B C40B C41B C42B 168.1(16) . .
O21B C40B C41B C42B 52(2) . .
C46B O23B C42B C43B 74(2) . .
C46B O23B C42B C41B -164.0(16) . .
C40B C41B C42B O23B -178.3(17) . .
C40B C41B C42B C43B -56(2) . .
O23B C42B C43B O22B 67(2) . .
C41B C42B C43B O22B -50(2) . .
O23B C42B C43B C44B 177.5(16) . .
C41B C42B C43B C44B 61(2) . .
C40B O21B C44B C43B 62(2) . .
C40B O21B C44B C45B -174.8(17) . .
O22B C43B C44B O21B 61.9(19) . .
C42B C43B C44B O21B -61(2) . .
O22B C43B C44B C45B -56(2) . .
C42B C43B C44B C45B -179.1(18) . .
C42B O23B C46B O24B -99.2(19) . .
C42B O23B C46B C47B 148.2(17) . .
C50B O24B C46B O23B 178.3(17) . .
C50B O24B C46B C47B -68(2) . .
O23B C46B C47B C48B 169.8(18) . .
O24B C46B C47B C48B 58(2) . .
C46B C47B C48B C49B -52(3) . .
C46B C47B C48B O26B 69(2) . .
C46B C47B C48B C52B -171(2) . .
O26B C48B C49B O25B 55(2) . .
C47B C48B C49B O25B 173(2) . .
C52B C48B C49B O25B -63(3) . .
O26B C48B C49B C50B -64(2) . .
C47B C48B C49B C50B 54(3) . .
C52B C48B C49B C50B 177(2) . .
C46B O24B C50B C51B -173(2) . .
C46B O24B C50B C49B 70(2) . .
O25B C49B C50B O24B 176.6(19) . .
C48B C49B C50B O24B -61(3) . .
O25B C49B C50B C51B 66(3) . .
C48B C49B C50B C51B -172(2) . .
N1B C17B C53B C54B -72(3) . .
C18B C17B C53B C54B 173(3) . .
C17B C53B C54B C55B -13(4) . .
C17B C53B C54B C59B 170(2) . .
C59B C54B C55B C56B -2(5) . .
C53B C54B C55B C56B -178(3) . .
C54B C55B C56B C57B 7(6) . .
C55B C56B C57B C58B -10(6) . .
C56B C57B C58B C59B 8(6) . .
C57B C58B C59B C54B -3(4) . .
C55B C54B C59B C58B 0(4) . .
C53B C54B C59B C58B 177(3) . .
C34C O17C C1C C14C 144.7(16) . .
C34C O17C C1C C2C -89.3(18) . .
Mg2 O1C C2C C3C -25(3) . .
Mg2 O1C C2C C1C 158.2(13) . .
O17C C1C C2C O1C 23(2) . .
C14C C1C C2C O1C 146.0(17) . .
O17C C1C C2C C3C -154.2(17) . .
C14C C1C C2C C3C -31(3) . .
O1C C2C C3C C12C -167.0(19) . .
C1C C2C C3C C12C 9(3) . .
O1C C2C C3C C4C 10(3) . .
C1C C2C C3C C4C -173.3(17) . .
Mg2 O2C C4C C5C 174.4(15) . .
Mg2 O2C C4C C3C -2(3) . .
C2C C3C C4C O2C 4(3) . .
C12C C3C C4C O2C -178.4(18) . .
C2C C3C C4C C5C -172(2) . .
C12C C3C C4C C5C 5(3) . .
O2C C4C C5C C10C -175(2) . .
C3C C4C C5C C10C 2(3) . .
O2C C4C C5C C6C 5(3) . .
C3C C4C C5C C6C -178.3(19) . .
C10C C5C C6C O5C 178(2) . .
C4C C5C C6C O5C -2(3) . .
C10C C5C C6C C7C 7(3) . .
C4C C5C C6C C7C -173(2) . .
O5C C6C C7C C8C -178(2) . .
C5C C6C C7C C8C -7(4) . .
O5C C6C C7C C21C 6(4) . .
C5C C6C C7C C21C 177(2) . .
C6C C7C C8C C9C 2(4) . .
C21C C7C C8C C9C 178(2) . .
C6C C7C C8C O10C -177(2) . .
C21C C7C C8C O10C -1(3) . .
C22C O10C C8C C9C 43(3) . .
C22C O10C C8C C7C -139(2) . .
C7C C8C C9C C10C 3(4) . .
O10C C8C C9C C10C -178(2) . .
C4C C5C C10C C9C 179(2) . .
C6C C5C C10C C9C -1(3) . .
C4C C5C C10C C11C -5(3) . .
C6C C5C C10C C11C 174(2) . .
C8C C9C C10C C5C -3(4) . .
C8C C9C C10C C11C -179(2) . .
C5C C10C C11C C12C 2(3) . .
C9C C10C C11C C12C 178(2) . .
C10C C11C C12C C3C 5(3) . .
C10C C11C C12C C13C -173.4(18) . .
C2C C3C C12C C11C 169(2) . .
C4C C3C C12C C11C -9(3) . .
C2C C3C C12C C13C -13(3) . .
C4C C3C C12C C13C 169.7(18) . .
C11C C12C C13C C14C -145.7(19) . .
C3C C12C C13C C14C 36(2) . .
O17C C1C C14C C15C -64(2) . .
C2C C1C C14C C15C 173.3(16) . .
O17C C1C C14C C13C 175.3(15) . .
C2C C1C C14C C13C 53(2) . .
C12C C13C C14C C1C -54(2) . .
C12C C13C C14C C15C -175.5(16) . .
C20C O6C C15C C14C 156.0(17) . .
C20C O6C C15C C16C -82(2) . .
C1C C14C C15C O6C -62(2) . .
C13C C14C C15C O6C 57.8(19) . .
C1C C14C C15C C16C 174.3(16) . .
C13C C14C C15C C16C -66(2) . .
C17C N1C C16C O7C 0(3) . .
C17C N1C C16C C15C -178.9(16) . .
O6C C15C C16C O7C 166(2) . .
C14C C15C C16C O7C -72(3) . .
O6C C15C C16C N1C -15(3) . .
C14C C15C C16C N1C 107(2) . .
C16C N1C C17C C53C 152(2) . .
C16C N1C C17C C18C -88(2) . .
C60C O9C C18C O8C -17(5) . .
C60C O9C C18C C17C 173(2) . .
C53C C17C C18C O8C 122(4) . .
N1C C17C C18C O8C 2(4) . .
C53C C17C C18C O9C -68(3) . .
N1C C17C C18C O9C 172(2) . .
C26C O11C C22C O10C 173.2(17) . .
C26C O11C C22C C23C -65(3) . .
C8C O10C C22C O11C -83(3) . .
C8C O10C C22C C23C 153(2) . .
O11C C22C C23C C24C 55(3) . .
O10C C22C C23C C24C 178(2) . .
C22C C23C C24C C25C -45(3) . .
C22C C23C C24C O13C -165(2) . .
C28C O13C C24C C25C 164(3) . .
C28C O13C C24C C23C -70(3) . .
C23C C24C C25C O12C 168(2) . .
O13C C24C C25C O12C -70(3) . .
C23C C24C C25C C26C 46(3) . .
O13C C24C C25C C26C 168(2) . .
C22C O11C C26C C25C 65(2) . .
C22C O11C C26C C27C -174(2) . .
O12C C25C C26C O11C -178.7(19) . .
C24C C25C C26C O11C -54(3) . .
O12C C25C C26C C27C 64(3) . .
C24C C25C C26C C27C -171(3) . .
C32C O14C C28C O13C 175(3) . .
C32C O14C C28C C29C -77(4) . .
C24C O13C C28C O14C -75(3) . .
C24C O13C C28C C29C 170(3) . .
O14C C28C C29C C30C 64(4) . .
O13C C28C C29C C30C 176(3) . .
C28C C29C C30C O15C -172(4) . .
C28C C29C C30C C31C -57(5) . .
O15C C30C C31C O16C -72(5) . .
C29C C30C C31C O16C 169(4) . .
O15C C30C C31C C32C 178(4) . .
C29C C30C C31C C32C 59(5) . .
C28C O14C C32C C33C 179(4) . .
C28C O14C C32C C31C 72(4) . .
C30C C31C C32C O14C -61(4) . .
O16C C31C C32C O14C -169(4) . .
C30C C31C C32C C33C -159(4) . .
O16C C31C C32C C33C 92(4) . .
C1C O17C C34C O18C -80.2(17) . .
C1C O17C C34C C35C 161.5(14) . .
C38C O18C C34C O17C -177.2(14) . .
C38C O18C C34C C35C -60.1(19) . .
O17C C34C C35C C36C 168.3(15) . .
O18C C34C C35C C36C 53(2) . .
C40C O20C C36C C35C -149.0(16) . .
C40C O20C C36C C37C 92.1(19) . .
C34C C35C C36C O20C -173.7(15) . .
C34C C35C C36C C37C -52(2) . .
O20C C36C C37C O19C -70(2) . .
C35C C36C C37C O19C 172.4(16) . .
O20C C36C C37C C38C 175.4(16) . .
C35C C36C C37C C38C 58(2) . .
C34C O18C C38C C37C 69.4(19) . .
C34C O18C C38C C39C -171.4(17) . .
O19C C37C C38C O18C 175.4(15) . .
C36C C37C C38C O18C -67.6(19) . .
O19C C37C C38C C39C 62(2) . .
C36C C37C C38C C39C 179.0(18) . .
C36C O20C C40C O21C -81.8(19) . .
C36C O20C C40C C41C 158.0(17) . .
C44C O21C C40C O20C -180.0(15) . .
C44C O21C C40C C41C -61(2) . .
O20C C40C C41C C42C 168.8(18) . .
O21C C40C C41C C42C 51(2) . .
C46C O23C C42C C43C 126(2) . .
C46C O23C C42C C41C -109(2) . .
C40C C41C C42C O23C -173.0(18) . .
C40C C41C C42C C43C -49(3) . .
O23C C42C C43C O22C 60(2) . .
C41C C42C C43C O22C -61(2) . .
O23C C42C C43C C44C 176.9(17) . .
C41C C42C C43C C44C 55(2) . .
O22C C43C C44C C45C -53(2) . .
C42C C43C C44C C45C -174(2) . .
O22C C43C C44C O21C 58(2) . .
C42C C43C C44C O21C -63(2) . .
C40C O21C C44C C43C 67(2) . .
C40C O21C C44C C45C -172.9(17) . .
C42C O23C C46C O24C -90(2) . .
C42C O23C C46C C47C 153.0(19) . .
C50C O24C C46C O23C 179.5(16) . .
C50C O24C C46C C47C -63(2) . .
O23C C46C C47C C48C 175(2) . .
O24C C46C C47C C48C 60(3) . .
C46C C47C C48C O26C 66(3) . .
C46C C47C C48C C49C -54(3) . .
C46C C47C C48C C52C -169(2) . .
O26C C48C C49C O25C 52(3) . .
C47C C48C C49C O25C 173.4(19) . .
C52C C48C C49C O25C -67(3) . .
O26C C48C C49C C50C -68(2) . .
C47C C48C C49C C50C 53(3) . .
C52C C48C C49C C50C 173(2) . .
C46C O24C C50C C49C 61(2) . .
C46C O24C C50C C51C 179.9(19) . .
O25C C49C C50C O24C 177.5(18) . .
C48C C49C C50C O24C -56(3) . .
O25C C49C C50C C51C 61(2) . .
C48C C49C C50C C51C -173(2) . .
N1C C17C C53C C54C -61(3) . .
C18C C17C C53C C54C 180(2) . .
C17C C53C C54C C55C 101(3) . .
C17C C53C C54C C59C -74(3) . .
C59C C54C C55C C56C -6(4) . .
C53C C54C C55C C56C 180(2) . .
C54C C55C C56C C57C 5(4) . .
C55C C56C C57C C58C 1(5) . .
C56C C57C C58C C59C -5(5) . .
C55C C54C C59C C58C 1(4) . .
C53C C54C C59C C58C 176(3) . .
C57C C58C C59C C54C 4(5) . .
C34D O17D C1D C2D -87.8(18) . .
C34D O17D C1D C14D 148.7(15) . .
Mg2 O1D C2D C3D -29(3) . .
Mg2 O1D C2D C1D 151.7(12) . .
O17D C1D C2D O1D 25(2) . .
C14D C1D C2D O1D 143.6(18) . .
O17D C1D C2D C3D -154.1(17) . .
C14D C1D C2D C3D -36(3) . .
O1D C2D C3D C4D 11(3) . .
C1D C2D C3D C4D -169.3(18) . .
O1D C2D C3D C12D -166(2) . .
C1D C2D C3D C12D 13(3) . .
Mg2 O2D C4D C5D 173.9(14) . .
Mg2 O2D C4D C3D -5(3) . .
C2D C3D C4D O2D 7(3) . .
C12D C3D C4D O2D -176.0(18) . .
C2D C3D C4D C5D -172.7(19) . .
C12D C3D C4D C5D 5(3) . .
O2D C4D C5D C10D -178.2(19) . .
C3D C4D C5D C10D 1(3) . .
O2D C4D C5D C6D -1(3) . .
C3D C4D C5D C6D 178.4(19) . .
C10D C5D C6D C7D 5(3) . .
C4D C5D C6D C7D -172(2) . .
C10D C5D C6D O5D -176(2) . .
C4D C5D C6D O5D 7(3) . .
O5D C6D C7D C8D 177(2) . .
C5D C6D C7D C8D -4(4) . .
O5D C6D C7D C21D 2(3) . .
C5D C6D C7D C21D -179(2) . .
C6D C7D C8D C9D 3(4) . .
C21D C7D C8D C9D 178(2) . .
C6D C7D C8D O10D -178(2) . .
C21D C7D C8D O10D -3(3) . .
C22D O10D C8D C9D 28(3) . .
C22D O10D C8D C7D -151(2) . .
C7D C8D C9D C10D -3(4) . .
O10D C8D C9D C10D 178(2) . .
C8D C9D C10D C5D 3(3) . .
C8D C9D C10D C11D 180(2) . .
C4D C5D C10D C9D 173(2) . .
C6D C5D C10D C9D -5(3) . .
C4D C5D C10D C11D -4(3) . .
C6D C5D C10D C11D 179(2) . .
C9D C10D C11D C12D -177(2) . .
C5D C10D C11D C12D 0(3) . .
C10D C11D C12D C3D 6(3) . .
C10D C11D C12D C13D -173(2) . .
C2D C3D C12D C11D 169(2) . .
C4D C3D C12D C11D -8(3) . .
C2D C3D C12D C13D -12(3) . .
C4D C3D C12D C13D 170.7(19) . .
C11D C12D C13D C14D -148(2) . .
C3D C12D C13D C14D 33(3) . .
O17D C1D C14D C13D 174.6(15) . .
C2D C1D C14D C13D 52(2) . .
O17D C1D C14D C15D -65.1(19) . .
C2D C1D C14D C15D 172.4(16) . .
C12D C13D C14D C1D -52(2) . .
C12D C13D C14D C15D -173.3(17) . .
C20D O6D C15D C14D 154.2(17) . .
C20D O6D C15D C16D -82(2) . .
C1D C14D C15D O6D -62(2) . .
C13D C14D C15D O6D 56(2) . .
C1D C14D C15D C16D 174.7(18) . .
C13D C14D C15D C16D -67(2) . .
C17D N1D C16D O7D -3(4) . .
C17D N1D C16D C15D 179.1(18) . .
O6D C15D C16D O7D 167(2) . .
C14D C15D C16D O7D -72(3) . .
O6D C15D C16D N1D -15(3) . .
C14D C15D C16D N1D 106(2) . .
C16D N1D C17D C53D 152(2) . .
C16D N1D C17D C18D -89(3) . .
C60D O9D C18D O8D -14(6) . .
C60D O9D C18D C17D 173(3) . .
N1D C17D C18D O8D 0(5) . .
C53D C17D C18D O8D 123(4) . .
N1D C17D C18D O9D 172(3) . .
C53D C17D C18D O9D -65(4) . .
C26D O11D C22D O10D 172.5(18) . .
C26D O11D C22D C23D -67(3) . .
C8D O10D C22D O11D -82(3) . .
C8D O10D C22D C23D 156(2) . .
O11D C22D C23D C24D 55(3) . .
O10D C22D C23D C24D 178(2) . .
C28D O13D C24D C25D 174(3) . .
C28D O13D C24D C23D -61(4) . .
C22D C23D C24D C25D -45(4) . .
C22D C23D C24D O13D -158(2) . .
O13D C24D C25D O12D -75(3) . .
C23D C24D C25D O12D 168(2) . .
O13D C24D C25D C26D 162(2) . .
C23D C24D C25D C26D 45(4) . .
C22D O11D C26D C25D 65(3) . .
C22D O11D C26D C27D -174(3) . .
O12D C25D C26D O11D -174(2) . .
C24D C25D C26D O11D -52(3) . .
O12D C25D C26D C27D 64(4) . .
C24D C25D C26D C27D -173(3) . .
C32D O14D C28D O13D 168(3) . .
C32D O14D C28D C29D -81(3) . .
C24D O13D C28D O14D -62(4) . .
C24D O13D C28D C29D -179(3) . .
O14D C28D C29D C30D 66(4) . .
O13D C28D C29D C30D 177(3) . .
C28D C29D C30D O15D -171(4) . .
C28D C29D C30D C31D -58(4) . .
O15D C30D C31D O16D -63(4) . .
C29D C30D C31D O16D 176(3) . .
O15D C30D C31D C32D -171(3) . .
C29D C30D C31D C32D 67(4) . .
C28D O14D C32D C33D -169(3) . .
C28D O14D C32D C31D 81(3) . .
O16D C31D C32D O14D -177(3) . .
C30D C31D C32D O14D -75(3) . .
O16D C31D C32D C33D 85(4) . .
C30D C31D C32D C33D -172(3) . .
C1D O17D C34D O18D -83.4(17) . .
C1D O17D C34D C35D 157.7(15) . .
C38D O18D C34D O17D -175.0(14) . .
C38D O18D C34D C35D -58.1(19) . .
O17D C34D C35D C36D 164.7(16) . .
O18D C34D C35D C36D 52(2) . .
C40D O20D C36D C35D -148.6(16) . .
C40D O20D C36D C37D 92(2) . .
C34D C35D C36D O20D -174.2(16) . .
C34D C35D C36D C37D -51(2) . .
O20D C36D C37D O19D -66(2) . .
C35D C36D C37D O19D 174.6(16) . .
O20D C36D C37D C38D 176.3(15) . .
C35D C36D C37D C38D 57(2) . .
C34D O18D C38D C37D 66(2) . .
C34D O18D C38D C39D -168.8(17) . .
O19D C37D C38D O18D 175.0(16) . .
C36D C37D C38D O18D -66(2) . .
O19D C37D C38D C39D 56(2) . .
C36D C37D C38D C39D 174.8(17) . .
C36D O20D C40D O21D -79.6(19) . .
C36D O20D C40D C41D 154.9(17) . .
C44D O21D C40D O20D 178.9(14) . .
C44D O21D C40D C41D -57(2) . .
O20D C40D C41D C42D 172.0(17) . .
O21D C40D C41D C42D 49(2) . .
C46D O23D C42D C43D 126(2) . .
C46D O23D C42D C41D -113(2) . .
C40D C41D C42D O23D -172.7(18) . .
C40D C41D C42D C43D -51(2) . .
O23D C42D C43D O22D 52(2) . .
C41D C42D C43D O22D -67(2) . .
O23D C42D C43D C44D 177.9(17) . .
C41D C42D C43D C44D 59(2) . .
C40D O21D C44D C43D 63.7(19) . .
C40D O21D C44D C45D -171.7(16) . .
O22D C43D C44D O21D 64(2) . .
C42D C43D C44D O21D -65(2) . .
O22D C43D C44D C45D -54(2) . .
C42D C43D C44D C45D 177.4(19) . .
C42D O23D C46D O24D -85(2) . .
C42D O23D C46D C47D 155.7(18) . .
C50D O24D C46D O23D 175.1(17) . .
C50D O24D C46D C47D -65(2) . .
O23D C46D C47D C48D -178(2) . .
O24D C46D C47D C48D 63(3) . .
C46D C47D C48D O26D 66(2) . .
C46D C47D C48D C49D -56(3) . .
C46D C47D C48D C52D -173(2) . .
O26D C48D C49D O25D 54(3) . .
C47D C48D C49D O25D 175.9(19) . .
C52D C48D C49D O25D -64(3) . .
O26D C48D C49D C50D -68(2) . .
C47D C48D C49D C50D 54(3) . .
C52D C48D C49D C50D 173.8(19) . .
C46D O24D C50D C51D 177.6(19) . .
C46D O24D C50D C49D 60(2) . .
C48D C49D C50D O24D -55(3) . .
O25D C49D C50D O24D -179.9(19) . .
C48D C49D C50D C51D -168(2) . .
O25D C49D C50D C51D 67(3) . .
N1D C17D C53D C54D -57(3) . .
C18D C17D C53D C54D -176(2) . .
C17D C53D C54D C59D -74(4) . .
C17D C53D C54D C55D 92(3) . .
C59D C54D C55D C56D -13(5) . .
C53D C54D C55D C56D -179(3) . .
C54D C55D C56D C57D 6(5) . .
C55D C56D C57D C58D 1(6) . .
C56D C57D C58D C59D -2(6) . .
C55D C54D C59D C58D 12(5) . .
C53D C54D C59D C58D 178(3) . .
C57D C58D C59D C54D -5(5) . .
C18P C1P O2P C3P 91(6) 2_646 .
C1P O2P C3P C4P 124(5) . .
O2P C3P C4P O5P 56(5) . .
C3P C4P O5P C6P 172(4) . .
C4P O5P C6P C7P -178(4) . .
O5P C6P C7P O8P -87(4) . .
C6P C7P O8P C9P 163(4) . .
C7P O8P C9P C10P 176(4) . .
O8P C9P C10P O11P -86(4) . .
C9P C10P O11P C12P 70(4) . .
C10P O11P C12P C13P 163(3) . .
O11P C12P C13P O14P -68(3) . .
C12P C13P O14P C15P 173(2) . .
C13P O14P C15P C16P -168(2) . .
O14P C15P C16P O17P 58(3) . .
C15P C16P O17P C18P -171(3) . .
C16P O17P C18P C1P 160(4) . 2_656
C36P C19P O20P C21P 174(4) 2_646 .
C19P O20P C21P C22P -171(3) . .
O20P C21P C22P O23P 51(4) . .
C21P C22P O23P C24P -175(2) . .
C22P O23P C24P C25P 171(3) . .
O23P C24P C25P O26P -53(4) . .
C24P C25P O26P C27P 173(3) . .
C25P O26P C27P C28P 62(4) . .
O26P C27P C28P O29P -87(4) . .
C27P C28P O29P C30P 166(3) . .
C28P O29P C30P C31P 160(3) . .
O29P C30P C31P O32P -65(4) . .
C30P C31P O32P C33P 174(3) . .
C31P O32P C33P C34P 175(3) . .
O32P C33P C34P O35P 59(4) . .
C33P C34P O35P C36P 128(5) . .
C34P O35P C36P C19P 74(5) . 2_656
