# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_940083_Anh
_audit_creation_date             2014-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        Cabazitaxel
_chemical_formula_moiety         'C45 H57 N O14'
_chemical_formula_sum            'C45 H57 N O14'
_chemical_formula_weight         835.91
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.351(3)
_cell_length_b                   44.438(17)
_cell_length_c                   11.410(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.532(5)
_cell_angle_gamma                90
_cell_volume                     4187(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      23.948
_cell_measurement_theta_min      2.666
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1307 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.5460.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30848
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.221
_diffrn_reflns_theta_min         0.888
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                10130
_reflns_number_total             14114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 3680 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_coef       0.039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         14114
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0989
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1173P)²+8.2975P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2760
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H146(0.077) H22(0.084) H122(0.065) H54(0.069) H46(0.104)
 H154(0.055) H11A(0.045) H11B(0.045) H10(0.056) H147(0.056) H151(0.078)
 H149(0.059) H145(0.052) H13A(0.071) H13B(0.071) H13C(0.071) H103(0.052)
 H16G(0.08) H16H(0.08) H16I(0.08) H113(0.064) H102(0.048) H13(0.053)
 H105(0.056) H17A(0.088) H17B(0.088) H17C(0.088) H12A(0.069) H12B(0.069)
 H110(0.056) H11C(0.08) H11D(0.08) H11E(0.08) H11F(0.07) H11G(0.07) H11H(0.07)
 H14A(0.056) H14B(0.056) H153(0.064) H38A(0.078) H38B(0.078) H38C(0.078)
 H11I(0.087) H11J(0.087) H11K(0.087) H11L(0.082) H11M(0.082) H11N(0.082)
 H10A(0.074) H10B(0.074) H31(0.081) H3(0.061) H33(0.074) H29(0.08) H7(0.067)
 H32(0.075) H150(0.069) H20A(0.086) H20B(0.086) H152(0.068) H53(0.084)
 H37A(0.091) H37B(0.091) H37C(0.091) H107(0.055) H23A(0.118) H23B(0.118)
 H23C(0.118) H18A(0.091) H18B(0.091) H18C(0.091) H49(0.069) H2(0.061)
 H129(0.063) H47(0.069) H51(0.099) H45(0.066) H19A(0.108) H19B(0.108)
 H19C(0.108) H133(0.072) H59A(0.118) H59B(0.118) H59C(0.118) H50(0.091)
 H61A(0.106) H61B(0.106) H61C(0.106) H16A(0.09) H16B(0.09) H16C(0.09)
 H130(0.091) H30(0.076) H16D(0.083) H16E(0.083) H16F(0.083) H132(0.094)
 H131(0.085) H15A(0.098) H15B(0.098) H15C(0.098) H5(0.076) H52(0.088)
 H60A(0.129) H60B(0.129) H60C(0.129) H6A(0.081) H6B(0.081) H12C(0.121)
 H12D(0.121) H12E(0.121) H13D(0.107) H13E(0.107) H13F(0.107)
 Fixed X: H146(0.0766) H22(-0.2683) H122(0.9346) H54(0.5158) H46(0.7102)
 H154(0.2608) H11A(0.5331) H11B(0.6691) H10(0.2726) H147(0.3011) H151(-0.1976)
 H149(0.2084) H145(0.0782) H13A(0.112) H13B(0.2041) H13C(0.3035) H103(0.4231)
 H16G(-0.1573) H16H(-0.2819) H16I(-0.1748) H113(0.5358) H102(0.7356)
 H13(0.1944) H105(0.165) H17A(-0.0991) H17B(-0.1898) H17C(-0.0019) H12A(0.5809)
 H12B(0.4915) H110(0.3645) H11C(0.2359) H11D(0.2295) H11E(0.1824) H11F(0.9414)
 H11G(0.8128) H11H(0.8052) H14A(0.0277) H14B(0.133) H153(-0.0453) H38A(0.0943)
 H38B(0.1609) H38C(0.2672) H11I(0.7228) H11J(0.7948) H11K(0.8991) H11L(0.5176)
 H11M(0.4838) H11N(0.6505) H10A(0.2169) H10B(0.0766) H31(-0.3005) H3(0.2185)
 H33(-0.0573) H29(-0.374) H7(0.3888) H32(-0.1125) H150(0.0223) H20A(-0.007)
 H20B(0.098) H152(-0.2349) H53(0.4635) H37A(0.3773) H37B(0.4434) H37C(0.5634)
 H107(0.2229) H23A(0.5503) H23B(0.5452) H23C(0.4948) H18A(0.4342) H18B(0.4693)
 H18C(0.4911) H49(0.6976) H2(-0.1117) H129(0.6793) H47(0.3776) H51(0.7381)
 H45(0.6162) H19A(-0.0859) H19B(0.037) H19C(0.0582) H133(0.9005) H59A(0.0565)
 H59B(-0.0624) H59C(-0.017) H50(0.8172) H61A(0.0947) H61B(0.0444) H61C(0.2282)
 H16A(0.6795) H16B(0.763) H16C(0.5699) H130(0.6876) H30(-0.4289) H16D(0.7836)
 H16E(0.9022) H16F(0.8) H132(0.9098) H131(0.7974) H15A(0.5644) H15B(0.7576)
 H15C(0.6491) H5(0.4236) H52(0.5878) H60A(0.3305) H60B(0.1572) H60C(0.2784)
 H6A(0.4935) H6B(0.3299) H12C(0.0065) H12D(0.0681) H12E(0.0863) H13D(0.3504)
 H13E(0.4657) H13F(0.5149)
 Fixed Y: H146(1.0072) H22(1.137) H122(0.898) H54(1.2547) H46(1.1958)
 H154(1.0087) H11A(0.9059) H11B(0.9311) H10(1.0625) H147(0.95) H151(0.9428)
 H149(0.9852) H145(0.9499) H13A(0.8727) H13B(0.9037) H13C(0.8751) H103(0.8833)
 H16G(1.0766) H16H(1.0977) H16I(1.0738) H113(0.9646) H102(0.8609) H13(1.16)
 H105(0.8226) H17A(1.1141) H17B(1.1392) H17C(1.143) H12A(0.8089) H12B(0.8064)
 H110(0.9119) H11C(0.9392) H11D(0.9647) H11E(0.9307) H11F(0.9076) H11G(0.9122)
 H11H(0.8826) H14A(1.1767) H14B(1.1627) H153(0.9334) H38A(1.0526) H38B(1.0826)
 H38C(1.0525) H11I(0.9642) H11J(0.9617) H11K(0.9502) H11L(0.8206) H11M(0.8083)
 H11N(0.8251) H10A(0.8093) H10B(0.8305) H31(1.2505) H3(1.1076) H33(1.1958)
 H29(1.1618) H7(1.0683) H32(1.2433) H150(0.9747) H20A(1.0976) H20B(1.1232)
 H152(0.9226) H53(1.2384) H37A(1.1874) H37B(1.1804) H37C(1.1787) H107(0.8729)
 H23A(1.0332) H23B(1.0113) H23C(0.999) H18A(1.0876) H18B(1.1191) H18C(1.116)
 H49(1.2751) H2(1.1019) H129(0.8568) H47(1.2252) H51(1.3111) H45(1.1938)
 H19A(1.0545) H19B(1.0267) H19C(1.0537) H133(0.785) H59A(1.2768) H59B(1.2553)
 H59C(1.2474) H50(1.3102) H61A(1.1983) H61B(1.2019) H61C(1.1946) H16A(1.0084)
 H16B(1.0404) H16C(1.0375) H130(0.8337) H30(1.2096) H16D(1.0235) H16E(1.03)
 H16F(0.9994) H132(0.7624) H131(0.7872) H15A(1.0777) H15B(1.0783) H15C(1.0722)
 H5(1.0967) H52(1.2731) H60A(1.2359) H60B(1.2482) H60C(1.2697) H6A(1.0564)
 H6B(1.0407) H12C(0.8543) H12D(0.8633) H12E(0.8866) H13D(0.9271) H13E(0.8989)
 H13F(0.9315)
 Fixed Z: H146(0.5203) H22(0.2007) H122(0.443) H54(0.5104) H46(0.5278)
 H154(0.7733) H11A(0.527) H11B(0.5562) H10(0.3883) H147(0.7121) H151(0.9897)
 H149(0.9274) H145(0.5517) H13A(0.6488) H13B(0.6327) H13C(0.689) H103(0.3435)
 H16G(0.2444) H16H(0.2998) H16I(0.3818) H113(0.4343) H102(0.3463) H13(0.4502)
 H105(0.3958) H17A(0.517) H17B(0.4309) H17C(0.4821) H12A(0.4055) H12B(0.5223)
 H110(0.1079) H11C(0.164) H11D(0.2624) H11E(0.2888) H11F(0.261) H11G(0.1436)
 H11H(0.223) H14A(0.2924) H14B(0.2002) H153(0.6749) H38A(0.6372) H38B(0.5832)
 H38C(0.5925) H11I(0.3638) H11J(0.2418) H11K(0.3625) H11L(0.0944) H11M(0.2203)
 H11N(0.2094) H10A(0.1726) H10B(0.2075) H31(-0.2032) H3(0.189) H33(0.0419) H29(-
 0.2267) H7(0.199) H32(-0.0288) H150(1.0553) H20A(-0.1105) H20B(-0.1675)
 H152(0.8034) H53(0.1284) H37A(0.1066) H37B(-0.0152) H37C(0.1078) H107(0.1942)
 H23A(0.2611) H23B(0.1494) H23C(0.2705) H18A(0.4335) H18B(0.5004) H18C(0.3639)
 H49(0.4241) H2(0.1025) H129(0.7252) H47(0.3079) H51(0.1071) H45(0.31)
 H19A(0.0358) H19B(0.047) H19C(-0.0422) H133(0.6154) H59A(0.6126) H59B(0.672)
 H59C(0.5441) H50(0.3095) H61A(0.6009) H61B(0.7301) H61C(0.716) H16A(0.5572)
 H16B(0.5462) H16C(0.5229) H130(0.9153) H30(-0.2937) H16D(0.8615) H16E(0.7664)
 H16F(0.7595) H132(0.7997) H131(0.9423) H15A(0.6737) H15B(0.7052) H15C(0.8072)
 H5(-0.0641) H52(0.0148) H60A(0.8351) H60B(0.8563) H60C(0.7987) H6A(0.032) H6B(-
 0.0282) H12C(0.0315) H12D(-0.0902) H12E(0.0176) H13D(-0.0859) H13E(-0.0983)
 H13F(-0.1402)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O146 O 0.0345(10) 0.99341(18) 0.5561(7) 0.0510(19) Uani 1 1 d . . . . .
H146 H 0.0766 1.0072 0.5203 0.077 Uiso 1 1 calc GR . . . .
O142 O 0.3430(10) 0.94455(16) 0.4890(6) 0.0446(18) Uani 1 1 d . . . . .
O138 O 0.5461(9) 0.92614(19) 0.0319(7) 0.0494(19) Uani 1 1 d . . . . .
O42 O 0.3649(9) 1.16718(17) 0.3407(7) 0.0473(19) Uani 1 1 d . . . . .
O156 O 0.5443(10) 0.97672(18) 0.6929(7) 0.049(2) Uani 1 1 d . . . . .
O125 O 0.6829(8) 0.85734(16) 0.5113(6) 0.0417(17) Uani 1 1 d . . . . .
O134 O 0.3659(9) 0.85422(17) 0.5163(6) 0.0438(17) Uani 1 1 d . . . . .
O22 O -0.1916(10) 1.14933(19) 0.2162(8) 0.056(2) Uani 1 1 d . . . . .
H22 H -0.2683 1.1370 0.2007 0.084 Uiso 1 1 calc GR . . . .
O157 O 0.5072(9) 1.02584(17) 0.7313(7) 0.0497(19) Uani 1 1 d . . . . .
O144 O 0.3082(9) 0.99426(18) 0.4549(7) 0.0482(19) Uani 1 1 d . . . . .
O136 O 0.1516(9) 0.87907(17) 0.4212(7) 0.0473(19) Uani 1 1 d . . . . .
O38 O 0.0809(10) 1.05186(18) 0.4616(7) 0.052(2) Uani 1 1 d . . . . .
O122 O 0.8665(8) 0.90400(18) 0.4849(6) 0.0433(18) Uani 1 1 d . . . . .
H122 H 0.9346 0.8980 0.4430 0.065 Uiso 1 1 calc GR . . . .
O57 O 0.3095(10) 1.24432(19) 0.6169(7) 0.055(2) Uani 1 1 d . . . . .
O27 O -0.2771(11) 1.1232(2) -0.0526(8) 0.061(2) Uani 1 1 d . . . . .
O121 O 0.3486(11) 0.79472(18) 0.3701(8) 0.062(2) Uani 1 1 d . . . . .
N54 N 0.4467(15) 1.2427(2) 0.4674(10) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.5158 1.2547 0.5104 0.069 Uiso 1 1 calc R . . . .
O36 O 0.4937(12) 1.1242(2) 0.1355(8) 0.063(2) Uani 1 1 d . . . . .
O127 O 0.8950(11) 0.83097(19) 0.4722(8) 0.053(2) Uani 1 1 d . . . . .
O23 O 0.3303(11) 1.02489(19) 0.1789(9) 0.061(2) Uani 1 1 d . . . . .
O24 O 0.0051(12) 1.0304(2) 0.2494(8) 0.061(2) Uani 1 1 d . . . . .
O25 O -0.0397(10) 1.14051(18) 0.0367(7) 0.053(2) Uani 1 1 d . . . . .
O34 O 0.2717(10) 1.13864(19) 0.0131(7) 0.052(2) Uani 1 1 d . . . . .
O123 O 0.2419(10) 0.8535(2) 0.0386(7) 0.057(2) Uani 1 1 d . . . . .
O46 O 0.7171(10) 1.2062(2) 0.4672(10) 0.069(3) Uani 1 1 d . . . . .
H46 H 0.7102 1.1958 0.5278 0.104 Uiso 1 1 calc GR . . . .
O124 O 0.6012(10) 0.8676(2) 0.0458(8) 0.057(2) Uani 1 1 d . . . . .
O44 O 0.4704(11) 1.17370(18) 0.5331(8) 0.057(2) Uani 1 1 d . . . . .
C148 C 0.0968(15) 0.9603(3) 0.7872(10) 0.049(3) Uani 1 1 d . . . . .
N154 N 0.3080(11) 0.9941(2) 0.7391(7) 0.045(2) Uani 1 1 d . . . . .
H154 H 0.2608 1.0087 0.7733 0.055 Uiso 1 1 calc R . . . .
O56 O 0.1910(11) 1.2234(2) 0.4420(8) 0.060(2) Uani 1 1 d . . . . .
C143 C 0.2771(12) 0.9711(2) 0.4992(9) 0.038(2) Uani 1 1 d . . . . .
C114 C 0.5981(12) 0.9210(2) 0.4909(9) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.5331 0.9059 0.5270 0.045 Uiso 1 1 calc R . . . .
H11B H 0.6691 0.9311 0.5562 0.045 Uiso 1 1 calc R . . . .
C10 C 0.1535(16) 1.0665(2) 0.3731(9) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.2726 1.0625 0.3883 0.056 Uiso 1 1 calc R . . . .
C128 C 0.8063(15) 0.8240(3) 0.6589(10) 0.049(3) Uani 1 1 d . . . . .
C101 C 0.7060(12) 0.9042(2) 0.4144(9) 0.039(2) Uani 1 1 d . . . . .
C112 C 0.4305(12) 0.9369(3) 0.2999(9) 0.040(2) Uani 1 1 d . . . . .
C147 C 0.2214(15) 0.9669(2) 0.7048(11) 0.047(3) Uani 1 1 d . . . . .
H147 H 0.3011 0.9500 0.7121 0.056 Uiso 1 1 calc R . . . .
C135 C 0.2396(12) 0.8721(2) 0.5109(11) 0.043(3) Uani 1 1 d . . . . .
C151 C -0.1221(19) 0.9473(3) 0.9376(12) 0.065(4) Uani 1 1 d . . . . .
H151 H -0.1976 0.9428 0.9897 0.078 Uiso 1 1 calc R . . . .
C11 C 0.1286(16) 1.0995(2) 0.3723(10) 0.047(3) Uani 1 1 d . . . . .
C126 C 0.8071(15) 0.8375(3) 0.5388(10) 0.045(3) Uani 1 1 d . . . . .
C111 C 0.5411(14) 0.9243(2) 0.2401(9) 0.044(3) Uani 1 1 d . . . . .
C149 C 0.1181(15) 0.9726(3) 0.9021(10) 0.049(3) Uani 1 1 d . . . . .
H149 H 0.2084 0.9852 0.9274 0.059 Uiso 1 1 calc R . . . .
C145 C 0.1405(12) 0.9688(2) 0.5731(10) 0.043(3) Uani 1 1 d . . . . .
H145 H 0.0782 0.9499 0.5517 0.052 Uiso 1 1 calc R . . . .
C109 C 0.5210(14) 0.8773(3) 0.1190(9) 0.047(3) Uani 1 1 d . . . . .
C155 C 0.4657(14) 0.9973(3) 0.7185(10) 0.045(3) Uani 1 1 d . . . . .
C137 C 0.2125(14) 0.8817(3) 0.6304(10) 0.047(3) Uani 1 1 d . . . . .
H13A H 0.1120 0.8727 0.6488 0.071 Uiso 1 1 calc GR . . . .
H13B H 0.2041 0.9037 0.6327 0.071 Uiso 1 1 calc GR . . . .
H13C H 0.3035 0.8751 0.6890 0.071 Uiso 1 1 calc GR . . . .
C103 C 0.4839(13) 0.8641(2) 0.3392(10) 0.043(3) Uani 1 1 d . . . . .
H103 H 0.4231 0.8833 0.3435 0.052 Uiso 1 1 calc R . . . .
C16 C -0.1763(14) 1.0877(3) 0.3151(11) 0.053(3) Uani 1 1 d . . . . .
H16G H -0.1573 1.0766 0.2444 0.080 Uiso 1 1 calc GR . . . .
H16H H -0.2819 1.0977 0.2998 0.080 Uiso 1 1 calc GR . . . .
H16I H -0.1748 1.0738 0.3818 0.080 Uiso 1 1 calc GR . . . .
C113 C 0.4829(16) 0.9444(3) 0.4276(12) 0.053(3) Uani 1 1 d . . . . .
H113 H 0.5358 0.9646 0.4343 0.064 Uiso 1 1 calc R . . . .
C102 C 0.6600(13) 0.8706(2) 0.3952(9) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.7356 0.8609 0.3463 0.048 Uiso 1 1 calc R . . . .
C13 C 0.2216(13) 1.1514(3) 0.3745(10) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.1944 1.1600 0.4502 0.053 Uiso 1 1 calc R . . . .
C105 C 0.2565(14) 0.8221(2) 0.3483(11) 0.047(3) Uani 1 1 d . . . . .
H105 H 0.1650 0.8226 0.3958 0.056 Uiso 1 1 calc R . . . .
O21 O 0.2108(15) 1.0816(2) -0.1520(8) 0.081(3) Uani 1 1 d . . . . .
C17 C -0.0873(18) 1.1285(3) 0.4537(11) 0.059(3) Uani 1 1 d . . . . .
H17A H -0.0991 1.1141 0.5170 0.088 Uiso 1 1 calc GR . . . .
H17B H -0.1898 1.1392 0.4309 0.088 Uiso 1 1 calc GR . . . .
H17C H -0.0019 1.1430 0.4821 0.088 Uiso 1 1 calc GR . . . .
C120 C 0.4770(17) 0.8112(3) 0.4366(13) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.5809 0.8089 0.4055 0.069 Uiso 1 1 calc R . . . .
H12B H 0.4915 0.8064 0.5223 0.069 Uiso 1 1 calc R . . . .
C55 C 0.3057(16) 1.2352(3) 0.5039(12) 0.051(3) Uani 1 1 d . . . . .
C110 C 0.4850(14) 0.9098(3) 0.1230(10) 0.046(3) Uani 1 1 d . . . . .
H110 H 0.3645 0.9119 0.1079 0.056 Uiso 1 1 calc R . . . .
C118 C 0.2536(15) 0.9435(3) 0.2492(11) 0.053(3) Uani 1 1 d . . . . .
H11C H 0.2359 0.9392 0.1640 0.080 Uiso 1 1 calc GR . . . .
H11D H 0.2295 0.9647 0.2624 0.080 Uiso 1 1 calc GR . . . .
H11E H 0.1824 0.9307 0.2888 0.080 Uiso 1 1 calc GR . . . .
C116 C 0.8289(13) 0.9043(3) 0.2247(10) 0.047(3) Uani 1 1 d . . . . .
H11F H 0.9414 0.9076 0.2610 0.070 Uiso 1 1 calc GR . . . .
H11G H 0.8128 0.9122 0.1436 0.070 Uiso 1 1 calc GR . . . .
H11H H 0.8052 0.8826 0.2230 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.0838(14) 1.1583(3) 0.2721(10) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.0277 1.1767 0.2924 0.056 Uiso 1 1 calc R . . . .
H14B H 0.1330 1.1627 0.2002 0.056 Uiso 1 1 calc R . . . .
C1 C -0.0441(14) 1.1335(3) 0.2410(11) 0.050(3) Uani 1 1 d . . . . .
C153 C -0.0318(15) 0.9419(3) 0.7521(12) 0.054(3) Uani 1 1 d . . . . .
H153 H -0.0453 0.9334 0.6749 0.064 Uiso 1 1 calc R . . . .
C38A C 0.1569(15) 1.0606(3) 0.5779(11) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.0943 1.0526 0.6372 0.078 Uiso 1 1 calc GR . . . .
H38B H 0.1609 1.0826 0.5832 0.078 Uiso 1 1 calc GR . . . .
H38C H 0.2672 1.0525 0.5925 0.078 Uiso 1 1 calc GR . . . .
C158 C 0.6639(13) 1.0359(3) 0.7000(11) 0.050(3) Uani 1 1 d . . . . .
C117 C 0.7896(18) 0.9520(3) 0.3183(11) 0.058(3) Uani 1 1 d . . . . .
H11I H 0.7228 0.9642 0.3638 0.087 Uiso 1 1 calc GR . . . .
H11J H 0.7948 0.9617 0.2418 0.087 Uiso 1 1 calc GR . . . .
H11K H 0.8991 0.9502 0.3625 0.087 Uiso 1 1 calc GR . . . .
C108 C 0.4575(12) 0.8546(3) 0.2043(9) 0.043(3) Uani 1 1 d . . . . .
C26 C -0.1803(16) 1.1431(3) -0.0354(10) 0.052(3) Uani 1 1 d . . . . .
C28 C -0.2021(14) 1.1737(3) -0.0829(10) 0.049(3) Uani 1 1 d . . . . .
C119 C 0.5342(16) 0.8245(3) 0.1799(11) 0.055(3) Uani 1 1 d . . . . .
H11L H 0.5176 0.8206 0.0944 0.082 Uiso 1 1 calc GR . . . .
H11M H 0.4838 0.8083 0.2203 0.082 Uiso 1 1 calc GR . . . .
H11N H 0.6505 0.8251 0.2094 0.082 Uiso 1 1 calc GR . . . .
C106 C 0.1954(16) 0.8275(3) 0.2177(12) 0.062(4) Uani 1 1 d . . . . .
H10A H 0.2169 0.8093 0.1726 0.074 Uiso 1 1 calc R . . . .
H10B H 0.0766 0.8305 0.2075 0.074 Uiso 1 1 calc R . . . .
C35 C 0.4126(14) 1.1437(3) 0.0800(11) 0.054(3) Uani 1 1 d . . . . .
C31 C -0.2773(17) 1.2309(3) -0.1720(13) 0.067(4) Uani 1 1 d . . . . .
H31 H -0.3005 1.2505 -0.2032 0.081 Uiso 1 1 calc R . . . .
C3 C 0.1414(15) 1.0997(3) 0.1204(11) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.2185 1.1076 0.1890 0.061 Uiso 1 1 calc R . . . .
C9 C 0.0842(15) 1.0525(3) 0.2523(12) 0.053(3) Uani 1 1 d . . . . .
C48 C 0.5662(17) 1.2533(3) 0.2890(11) 0.057(3) Uani 1 1 d . . . . .
C33 C -0.1326(19) 1.1984(3) -0.0284(12) 0.062(3) Uani 1 1 d . . . . .
H33 H -0.0573 1.1958 0.0419 0.074 Uiso 1 1 calc R . . . .
C29 C -0.319(2) 1.1784(3) -0.1863(12) 0.067(4) Uani 1 1 d . . . . .
H29 H -0.3740 1.1618 -0.2267 0.080 Uiso 1 1 calc R . . . .
C7 C 0.3188(14) 1.0554(3) 0.1405(12) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.3888 1.0683 0.1990 0.067 Uiso 1 1 calc R . . . .
C32 C -0.1652(17) 1.2266(3) -0.0693(13) 0.063(3) Uani 1 1 d . . . . .
H32 H -0.1125 1.2433 -0.0288 0.075 Uiso 1 1 calc R . . . .
C8 C 0.1387(16) 1.0651(3) 0.1349(10) 0.052(3) Uani 1 1 d . . . . .
C12 C 0.2539(14) 1.1185(2) 0.3887(9) 0.043(3) Uani 1 1 d . . . . .
C150 C 0.0093(17) 0.9664(3) 0.9779(10) 0.058(3) Uani 1 1 d . . . . .
H150 H 0.0223 0.9747 1.0553 0.069 Uiso 1 1 calc R . . . .
C20 C 0.103(2) 1.1049(3) -0.1173(13) 0.072(4) Uani 1 1 d . . . . .
H20A H -0.0070 1.0976 -0.1105 0.086 Uiso 1 1 calc R . . . .
H20B H 0.0980 1.1232 -0.1675 0.086 Uiso 1 1 calc R . . . .
C152 C -0.1447(15) 0.9353(3) 0.8284(11) 0.056(3) Uani 1 1 d . . . . .
H152 H -0.2349 0.9226 0.8034 0.068 Uiso 1 1 calc R . . . .
C53 C 0.535(2) 1.2531(3) 0.1673(13) 0.070(4) Uani 1 1 d . . . . .
H53 H 0.4635 1.2384 0.1284 0.084 Uiso 1 1 calc R . . . .
C37 C 0.4523(17) 1.1751(3) 0.0689(11) 0.061(3) Uani 1 1 d . . . . .
H37A H 0.3773 1.1874 0.1066 0.091 Uiso 1 1 calc GR . . . .
H37B H 0.4434 1.1804 -0.0152 0.091 Uiso 1 1 calc GR . . . .
H37C H 0.5634 1.1787 0.1078 0.091 Uiso 1 1 calc GR . . . .
C107 C 0.2703(12) 0.8540(3) 0.1661(9) 0.046(3) Uani 1 1 d . . . . .
H107 H 0.2229 0.8729 0.1942 0.055 Uiso 1 1 calc R . . . .
C23A C 0.4926(19) 1.0165(4) 0.2180(16) 0.078(4) Uani 1 1 d . . . . .
H23A H 0.5503 1.0332 0.2611 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.5452 1.0113 0.1494 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.4948 0.9990 0.2705 0.118 Uiso 1 1 calc GR . . . .
C43 C 0.4676(15) 1.1790(3) 0.4293(11) 0.050(3) Uani 1 1 d . . . . .
C18 C 0.4271(15) 1.1095(3) 0.4247(13) 0.061(4) Uani 1 1 d . . . . .
H18A H 0.4342 1.0876 0.4335 0.091 Uiso 1 1 calc GR . . . .
H18B H 0.4693 1.1191 0.5004 0.091 Uiso 1 1 calc GR . . . .
H18C H 0.4911 1.1160 0.3639 0.091 Uiso 1 1 calc GR . . . .
C49 C 0.6712(16) 1.2746(3) 0.3402(13) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.6976 1.2751 0.4241 0.069 Uiso 1 1 calc R . . . .
C58 C 0.1658(16) 1.2380(3) 0.6792(12) 0.058(3) Uani 1 1 d . . . . .
C2 C -0.0206(14) 1.1165(3) 0.1227(11) 0.051(3) Uani 1 1 d . . . . .
H2 H -0.1117 1.1019 0.1025 0.061 Uiso 1 1 calc R . . . .
C129 C 0.7314(15) 0.8379(3) 0.7418(10) 0.053(3) Uani 1 1 d . . . . .
H129 H 0.6793 0.8568 0.7252 0.063 Uiso 1 1 calc R . . . .
C47 C 0.4825(18) 1.2308(3) 0.3574(11) 0.058(3) Uani 1 1 d . . . . .
H47 H 0.3776 1.2252 0.3079 0.069 Uiso 1 1 calc R . . . .
C51 C 0.700(2) 1.2956(4) 0.1530(17) 0.083(5) Uani 1 1 d . . . . .
H51 H 0.7381 1.3111 0.1071 0.099 Uiso 1 1 calc R . . . .
C45 C 0.5822(15) 1.2016(3) 0.3848(12) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.6162 1.1938 0.3100 0.066 Uiso 1 1 calc R . . . .
C19 C 0.0267(18) 1.0484(4) 0.0346(13) 0.072(4) Uani 1 1 d . . . . .
H19A H -0.0859 1.0545 0.0358 0.108 Uiso 1 1 calc GR . . . .
H19B H 0.0370 1.0267 0.0470 0.108 Uiso 1 1 calc GR . . . .
H19C H 0.0582 1.0537 -0.0422 0.108 Uiso 1 1 calc GR . . . .
C133 C 0.8618(16) 0.7956(3) 0.6780(11) 0.060(3) Uani 1 1 d . . . . .
H133 H 0.9005 0.7850 0.6154 0.072 Uiso 1 1 calc R . . . .
C59 C 0.023(2) 1.2559(3) 0.6220(16) 0.079(4) Uani 1 1 d . . . . .
H59A H 0.0565 1.2768 0.6126 0.118 Uiso 1 1 calc GR . . . .
H59B H -0.0624 1.2553 0.6720 0.118 Uiso 1 1 calc GR . . . .
H59C H -0.0170 1.2474 0.5441 0.118 Uiso 1 1 calc GR . . . .
C50 C 0.7416(19) 1.2959(3) 0.2724(17) 0.075(4) Uani 1 1 d . . . . .
H50 H 0.8172 1.3102 0.3095 0.091 Uiso 1 1 calc R . . . .
C61 C 0.130(2) 1.2054(3) 0.6818(14) 0.071(4) Uani 1 1 d . . . . .
H61A H 0.0947 1.1983 0.6009 0.106 Uiso 1 1 calc GR . . . .
H61B H 0.0444 1.2019 0.7301 0.106 Uiso 1 1 calc GR . . . .
H61C H 0.2282 1.1946 0.7160 0.106 Uiso 1 1 calc GR . . . .
C161 C 0.6696(16) 1.0300(3) 0.5702(12) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.6795 1.0084 0.5572 0.090 Uiso 1 1 calc GR . . . .
H16B H 0.7630 1.0404 0.5462 0.090 Uiso 1 1 calc GR . . . .
H16C H 0.5699 1.0375 0.5229 0.090 Uiso 1 1 calc GR . . . .
C130 C 0.732(2) 0.8240(4) 0.8533(12) 0.076(4) Uani 1 1 d . . . . .
H130 H 0.6876 0.8337 0.9153 0.091 Uiso 1 1 calc R . . . .
C4 C 0.2150(17) 1.1085(3) 0.0051(11) 0.056(3) Uani 1 1 d . . . . .
C30 C -0.3508(17) 1.2067(3) -0.2252(12) 0.063(4) Uani 1 1 d . . . . .
H30 H -0.4289 1.2096 -0.2937 0.076 Uiso 1 1 calc R . . . .
C160 C 0.7990(13) 1.0209(3) 0.7785(11) 0.055(3) Uani 1 1 d . . . . .
H16D H 0.7836 1.0235 0.8615 0.083 Uiso 1 1 calc GR . . . .
H16E H 0.9022 1.0300 0.7664 0.083 Uiso 1 1 calc GR . . . .
H16F H 0.8000 0.9994 0.7595 0.083 Uiso 1 1 calc GR . . . .
C132 C 0.864(2) 0.7818(4) 0.7847(15) 0.078(5) Uani 1 1 d . . . . .
H132 H 0.9098 0.7624 0.7997 0.094 Uiso 1 1 calc R . . . .
C131 C 0.7974(19) 0.7968(4) 0.8678(12) 0.070(4) Uani 1 1 d . . . . .
H131 H 0.7974 0.7872 0.9423 0.085 Uiso 1 1 calc R . . . .
C159 C 0.6583(18) 1.0689(3) 0.7235(14) 0.065(4) Uani 1 1 d . . . . .
H15A H 0.5644 1.0777 0.6737 0.098 Uiso 1 1 calc GR . . . .
H15B H 0.7576 1.0783 0.7052 0.098 Uiso 1 1 calc GR . . . .
H15C H 0.6491 1.0722 0.8072 0.098 Uiso 1 1 calc GR . . . .
C5 C 0.3253(17) 1.0861(3) -0.0446(10) 0.064(4) Uani 1 1 d . . . . .
H5 H 0.4236 1.0967 -0.0641 0.076 Uiso 1 1 calc R . . . .
C52 C 0.606(2) 1.2742(3) 0.0988(14) 0.073(4) Uani 1 1 d . . . . .
H52 H 0.5878 1.2731 0.0148 0.088 Uiso 1 1 calc R . . . .
C60 C 0.240(2) 1.2489(4) 0.8037(14) 0.086(5) Uani 1 1 d . . . . .
H60A H 0.3305 1.2359 0.8351 0.129 Uiso 1 1 calc GR . . . .
H60B H 0.1572 1.2482 0.8563 0.129 Uiso 1 1 calc GR . . . .
H60C H 0.2784 1.2697 0.7987 0.129 Uiso 1 1 calc GR . . . .
C6 C 0.374(2) 1.0580(3) 0.0210(12) 0.068(4) Uani 1 1 d . . . . .
H6A H 0.4935 1.0564 0.0320 0.081 Uiso 1 1 calc R . . . .
H6B H 0.3299 1.0407 -0.0282 0.081 Uiso 1 1 calc R . . . .
C123 C 0.0893(15) 0.8653(4) -0.0038(15) 0.081(5) Uani 1 1 d . . . . .
H12C H 0.0065 0.8543 0.0315 0.121 Uiso 1 1 calc GR . . . .
H12D H 0.0681 0.8633 -0.0902 0.121 Uiso 1 1 calc GR . . . .
H12E H 0.0863 0.8866 0.0176 0.121 Uiso 1 1 calc GR . . . .
C138 C 0.4631(17) 0.9205(4) -0.0816(11) 0.072(4) Uani 1 1 d . . . . .
H13D H 0.3504 0.9271 -0.0859 0.107 Uiso 1 1 calc GR . . . .
H13E H 0.4657 0.8989 -0.0983 0.107 Uiso 1 1 calc GR . . . .
H13F H 0.5149 0.9315 -0.1402 0.107 Uiso 1 1 calc GR . . . .
C115 C 0.7145(11) 0.9206(2) 0.2977(9) 0.039(2) Uani 1 1 d . . . . .
C104 C 0.3997(13) 0.8408(3) 0.4084(10) 0.043(3) Uani 1 1 d . . . . .
C15 C -0.0422(16) 1.1116(3) 0.3458(12) 0.056(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O146 H146 0.8400 . ?
O146 C145 1.401(13) . ?
O142 C143 1.315(13) . ?
O142 C113 1.449(16) . ?
O138 C110 1.422(14) . ?
O138 C138 1.398(14) . ?
O42 C13 1.486(14) . ?
O42 C43 1.332(14) . ?
O156 C155 1.185(13) . ?
O125 C126 1.361(14) . ?
O125 C102 1.436(12) . ?
O134 C135 1.315(13) . ?
O134 C104 1.434(14) . ?
O22 H22 0.8400 . ?
O22 C1 1.411(14) . ?
O157 C155 1.318(14) . ?
O157 C158 1.477(14) . ?
O144 C143 1.191(13) . ?
O136 C135 1.208(13) . ?
O38 C10 1.412(14) . ?
O38 C38A 1.437(15) . ?
O122 H122 0.8400 . ?
O122 C101 1.457(12) . ?
O57 C55 1.347(15) . ?
O57 C58 1.509(16) . ?
O27 C26 1.193(15) . ?
O121 C105 1.443(14) . ?
O121 C120 1.421(16) . ?
N54 H54 0.8800 . ?
N54 C55 1.347(17) . ?
N54 C47 1.434(17) . ?
O36 C35 1.217(14) . ?
O127 C126 1.169(14) . ?
O23 C7 1.425(15) . ?
O23 C23A 1.413(17) . ?
O24 C9 1.179(15) . ?
O25 C26 1.335(15) . ?
O25 C2 1.441(14) . ?
O34 C35 1.323(14) . ?
O34 C4 1.419(15) . ?
O123 C107 1.438(13) . ?
O123 C123 1.397(15) . ?
O46 H46 0.8400 . ?
O46 C45 1.371(15) . ?
O124 C109 1.223(14) . ?
O44 C43 1.205(15) . ?
C148 C147 1.530(17) . ?
C148 C149 1.407(17) . ?
C148 C153 1.362(17) . ?
N154 H154 0.8800 . ?
N154 C147 1.433(15) . ?
N154 C155 1.379(16) . ?
O56 C55 1.221(15) . ?
C143 C145 1.520(17) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C114 C101 1.537(15) . ?
C114 C113 1.523(16) . ?
C10 H10 1.0000 . ?
C10 C11 1.478(16) . ?
C10 C9 1.545(17) . ?
C128 C126 1.498(16) . ?
C128 C129 1.359(18) . ?
C128 C133 1.350(18) . ?
C101 C102 1.550(16) . ?
C101 C115 1.527(15) . ?
C112 C111 1.349(16) . ?
C112 C113 1.495(17) . ?
C112 C118 1.532(16) . ?
C147 H147 1.0000 . ?
C147 C145 1.555(17) . ?
C135 C137 1.478(17) . ?
C151 H151 0.9500 . ?
C151 C150 1.41(2) . ?
C151 C152 1.343(19) . ?
C11 C12 1.336(17) . ?
C11 C15 1.513(19) . ?
C111 C110 1.494(15) . ?
C111 C115 1.508(14) . ?
C149 H149 0.9500 . ?
C149 C150 1.371(18) . ?
C145 H145 1.0000 . ?
C109 C110 1.480(18) . ?
C109 C108 1.549(17) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C103 H103 1.0000 . ?
C103 C102 1.542(15) . ?
C103 C108 1.579(15) . ?
C103 C104 1.534(17) . ?
C16 H16G 0.9800 . ?
C16 H16H 0.9800 . ?
C16 H16I 0.9800 . ?
C16 C15 1.543(17) . ?
C113 H113 1.0000 . ?
C102 H102 1.0000 . ?
C13 H13 1.0000 . ?
C13 C14 1.544(14) . ?
C13 C12 1.492(16) . ?
C105 H105 1.0000 . ?
C105 C120 2.023(18) . ?
C105 C106 1.521(18) . ?
C105 C104 1.530(15) . ?
O21 C20 1.466(19) . ?
O21 C5 1.452(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.537(19) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C104 1.479(17) . ?
C110 H110 1.0000 . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 C115 1.539(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C1 1.539(16) . ?
C1 C2 1.583(18) . ?
C1 C15 1.540(18) . ?
C153 H153 0.9500 . ?
C153 C152 1.407(19) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C158 C161 1.513(19) . ?
C158 C160 1.490(15) . ?
C158 C159 1.489(18) . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 C115 1.535(17) . ?
C108 C119 1.527(17) . ?
C108 C107 1.560(14) . ?
C26 C28 1.467(18) . ?
C28 C33 1.347(18) . ?
C28 C29 1.431(18) . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 C107 1.495(18) . ?
C35 C37 1.443(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(19) . ?
C31 C30 1.34(2) . ?
C3 H3 1.0000 . ?
C3 C8 1.548(17) . ?
C3 C2 1.550(18) . ?
C3 C4 1.581(19) . ?
C9 C8 1.580(19) . ?
C48 C53 1.37(2) . ?
C48 C49 1.363(19) . ?
C48 C47 1.504(18) . ?
C33 H33 0.9500 . ?
C33 C32 1.352(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.35(2) . ?
C7 H7 1.0000 . ?
C7 C8 1.556(17) . ?
C7 C6 1.51(2) . ?
C32 H32 0.9500 . ?
C8 C19 1.554(18) . ?
C12 C18 1.498(17) . ?
C150 H150 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C4 1.569(18) . ?
C152 H152 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.41(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C107 H107 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C43 C45 1.525(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.40(2) . ?
C58 C59 1.50(2) . ?
C58 C61 1.478(19) . ?
C58 C60 1.54(2) . ?
C2 H2 1.0000 . ?
C129 H129 0.9500 . ?
C129 C130 1.414(19) . ?
C47 H47 1.0000 . ?
C47 C45 1.548(18) . ?
C51 H51 0.9500 . ?
C51 C50 1.36(2) . ?
C51 C52 1.32(2) . ?
C45 H45 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C133 H133 0.9500 . ?
C133 C132 1.36(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C50 H50 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C130 H130 0.9500 . ?
C130 C131 1.33(2) . ?
C4 C5 1.52(2) . ?
C30 H30 0.9500 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C132 H132 0.9500 . ?
C132 C131 1.34(2) . ?
C131 H131 0.9500 . ?
C159 H15A 0.9800 . ?
C159 H15B 0.9800 . ?
C159 H15C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.484(19) . ?
C52 H52 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C145 O146 H146 109.5 . . ?
C143 O142 C113 115.2(9) . . ?
C138 O138 C110 113.8(10) . . ?
C43 O42 C13 116.2(9) . . ?
C126 O125 C102 118.0(9) . . ?
C135 O134 C104 118.1(8) . . ?
C1 O22 H22 109.5 . . ?
C155 O157 C158 119.6(9) . . ?
C10 O38 C38A 111.0(9) . . ?
C101 O122 H122 109.5 . . ?
C55 O57 C58 119.2(10) . . ?
C120 O121 C105 89.9(8) . . ?
C55 N54 H54 120.5 . . ?
C55 N54 C47 119.0(11) . . ?
C47 N54 H54 120.5 . . ?
C23A O23 C7 111.5(10) . . ?
C26 O25 C2 118.8(9) . . ?
C35 O34 C4 117.2(9) . . ?
C123 O123 C107 110.4(10) . . ?
C45 O46 H46 109.5 . . ?
C149 C148 C147 119.7(11) . . ?
C153 C148 C147 120.8(11) . . ?
C153 C148 C149 119.4(12) . . ?
C147 N154 H154 120.2 . . ?
C155 N154 H154 120.2 . . ?
C155 N154 C147 119.7(10) . . ?
O142 C143 C145 110.3(9) . . ?
O144 C143 O142 128.1(11) . . ?
O144 C143 C145 121.5(10) . . ?
H11A C114 H11B 107.4 . . ?
C101 C114 H11A 108.2 . . ?
C101 C114 H11B 108.2 . . ?
C113 C114 H11A 108.2 . . ?
C113 C114 H11B 108.2 . . ?
C113 C114 C101 116.3(9) . . ?
O38 C10 H10 108.3 . . ?
O38 C10 C11 112.7(10) . . ?
O38 C10 C9 107.9(10) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C9 111.2(9) . . ?
C9 C10 H10 108.3 . . ?
C129 C128 C126 121.3(11) . . ?
C133 C128 C126 118.4(11) . . ?
C133 C128 C129 119.7(12) . . ?
O122 C101 C114 105.0(8) . . ?
O122 C101 C102 105.0(8) . . ?
O122 C101 C115 109.0(8) . . ?
C114 C101 C102 113.2(9) . . ?
C115 C101 C114 111.8(9) . . ?
C115 C101 C102 112.2(9) . . ?
C111 C112 C113 117.5(9) . . ?
C111 C112 C118 125.6(10) . . ?
C113 C112 C118 116.9(10) . . ?
C148 C147 H147 108.0 . . ?
C148 C147 C145 111.5(10) . . ?
N154 C147 C148 110.8(10) . . ?
N154 C147 H147 108.0 . . ?
N154 C147 C145 110.3(9) . . ?
C145 C147 H147 108.0 . . ?
O134 C135 C137 111.3(9) . . ?
O136 C135 O134 125.2(11) . . ?
O136 C135 C137 123.4(10) . . ?
C150 C151 H151 118.7 . . ?
C152 C151 H151 118.7 . . ?
C152 C151 C150 122.5(13) . . ?
C10 C11 C15 118.8(11) . . ?
C12 C11 C10 121.3(12) . . ?
C12 C11 C15 119.9(10) . . ?
O125 C126 C128 111.3(11) . . ?
O127 C126 O125 122.9(10) . . ?
O127 C126 C128 125.6(11) . . ?
C112 C111 C110 118.9(10) . . ?
C112 C111 C115 120.7(10) . . ?
C110 C111 C115 119.8(10) . . ?
C148 C149 H149 119.8 . . ?
C150 C149 C148 120.4(12) . . ?
C150 C149 H149 119.8 . . ?
O146 C145 C143 112.4(9) . . ?
O146 C145 C147 110.6(9) . . ?
O146 C145 H145 109.1 . . ?
C143 C145 C147 106.6(8) . . ?
C143 C145 H145 109.1 . . ?
C147 C145 H145 109.1 . . ?
O124 C109 C110 119.8(11) . . ?
O124 C109 C108 118.3(11) . . ?
C110 C109 C108 121.8(10) . . ?
O156 C155 O157 128.5(11) . . ?
O156 C155 N154 122.8(11) . . ?
O157 C155 N154 108.7(10) . . ?
C135 C137 H13A 109.5 . . ?
C135 C137 H13B 109.5 . . ?
C135 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C102 C103 H103 106.1 . . ?
C102 C103 C108 116.2(9) . . ?
C108 C103 H103 106.1 . . ?
C104 C103 H103 106.1 . . ?
C104 C103 C102 113.3(9) . . ?
C104 C103 C108 108.3(9) . . ?
H16G C16 H16H 109.5 . . ?
H16G C16 H16I 109.5 . . ?
H16H C16 H16I 109.5 . . ?
C15 C16 H16G 109.5 . . ?
C15 C16 H16H 109.5 . . ?
C15 C16 H16I 109.5 . . ?
O142 C113 C114 105.8(9) . . ?
O142 C113 C112 109.4(10) . . ?
O142 C113 H113 109.6 . . ?
C114 C113 H113 109.6 . . ?
C112 C113 C114 112.6(10) . . ?
C112 C113 H113 109.6 . . ?
O125 C102 C101 105.6(8) . . ?
O125 C102 C103 107.1(9) . . ?
O125 C102 H102 109.3 . . ?
C101 C102 H102 109.3 . . ?
C103 C102 C101 116.2(8) . . ?
C103 C102 H102 109.3 . . ?
O42 C13 H13 109.9 . . ?
O42 C13 C14 104.4(8) . . ?
O42 C13 C12 110.5(9) . . ?
C14 C13 H13 109.9 . . ?
C12 C13 H13 109.9 . . ?
C12 C13 C14 112.2(9) . . ?
O121 C105 H105 110.8 . . ?
O121 C105 C120 44.6(6) . . ?
O121 C105 C106 113.2(10) . . ?
O121 C105 C104 91.0(8) . . ?
C120 C105 H105 116.6 . . ?
C106 C105 H105 110.8 . . ?
C106 C105 C120 132.4(11) . . ?
C106 C105 C104 118.7(10) . . ?
C104 C105 H105 110.8 . . ?
C104 C105 C120 46.7(6) . . ?
C5 O21 C20 91.6(10) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
O121 C120 C105 45.5(6) . . ?
O121 C120 H12A 112.9 . . ?
O121 C120 H12B 112.9 . . ?
O121 C120 C104 94.1(10) . . ?
C105 C120 H12A 128.9 . . ?
C105 C120 H12B 120.7 . . ?
H12A C120 H12B 110.3 . . ?
C104 C120 C105 48.8(7) . . ?
C104 C120 H12A 112.9 . . ?
C104 C120 H12B 112.9 . . ?
O57 C55 N54 108.9(11) . . ?
O56 C55 O57 126.0(12) . . ?
O56 C55 N54 125.0(12) . . ?
O138 C110 C111 109.7(9) . . ?
O138 C110 C109 112.3(10) . . ?
O138 C110 H110 106.8 . . ?
C111 C110 H110 106.8 . . ?
C109 C110 C111 114.1(9) . . ?
C109 C110 H110 106.8 . . ?
C112 C118 H11C 109.5 . . ?
C112 C118 H11D 109.5 . . ?
C112 C118 H11E 109.5 . . ?
H11C C118 H11D 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11F C116 H11G 109.5 . . ?
H11F C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C115 C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C1 C14 C13 116.6(9) . . ?
C1 C14 H14A 108.2 . . ?
C1 C14 H14B 108.2 . . ?
O22 C1 C14 104.1(9) . . ?
O22 C1 C2 106.3(9) . . ?
O22 C1 C15 112.3(10) . . ?
C14 C1 C2 111.5(10) . . ?
C14 C1 C15 110.3(10) . . ?
C15 C1 C2 111.9(10) . . ?
C148 C153 H153 119.5 . . ?
C148 C153 C152 121.0(12) . . ?
C152 C153 H153 119.5 . . ?
O38 C38A H38A 109.5 . . ?
O38 C38A H38B 109.5 . . ?
O38 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O157 C158 C161 110.0(9) . . ?
O157 C158 C160 109.8(10) . . ?
O157 C158 C159 101.7(10) . . ?
C160 C158 C161 112.4(11) . . ?
C159 C158 C161 110.7(11) . . ?
C159 C158 C160 111.9(10) . . ?
H11I C117 H11J 109.5 . . ?
H11I C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C115 C117 H11I 109.5 . . ?
C115 C117 H11J 109.5 . . ?
C115 C117 H11K 109.5 . . ?
C109 C108 C103 115.3(9) . . ?
C109 C108 C107 104.9(9) . . ?
C119 C108 C109 105.3(10) . . ?
C119 C108 C103 114.2(9) . . ?
C119 C108 C107 111.4(9) . . ?
C107 C108 C103 105.4(8) . . ?
O27 C26 O25 123.4(12) . . ?
O27 C26 C28 125.6(12) . . ?
O25 C26 C28 110.9(10) . . ?
C33 C28 C26 124.2(11) . . ?
C33 C28 C29 117.2(12) . . ?
C29 C28 C26 118.1(11) . . ?
C108 C119 H11L 109.5 . . ?
C108 C119 H11M 109.5 . . ?
C108 C119 H11N 109.5 . . ?
H11L C119 H11M 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C105 C106 H10A 108.7 . . ?
C105 C106 H10B 108.7 . . ?
H10A C106 H10B 107.6 . . ?
C107 C106 C105 114.3(9) . . ?
C107 C106 H10A 108.7 . . ?
C107 C106 H10B 108.7 . . ?
O36 C35 O34 123.9(13) . . ?
O36 C35 C37 127.9(11) . . ?
O34 C35 C37 108.0(10) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.3(13) . . ?
C8 C3 H3 106.3 . . ?
C8 C3 C2 116.8(10) . . ?
C8 C3 C4 110.4(10) . . ?
C2 C3 H3 106.3 . . ?
C2 C3 C4 110.1(9) . . ?
C4 C3 H3 106.3 . . ?
O24 C9 C10 119.7(12) . . ?
O24 C9 C8 120.1(11) . . ?
C10 C9 C8 119.7(10) . . ?
C53 C48 C47 119.2(12) . . ?
C49 C48 C53 116.8(13) . . ?
C49 C48 C47 124.0(12) . . ?
C28 C33 H33 118.5 . . ?
C28 C33 C32 122.9(14) . . ?
C32 C33 H33 118.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(13) . . ?
C30 C29 H29 120.5 . . ?
O23 C7 H7 109.6 . . ?
O23 C7 C8 107.2(10) . . ?
O23 C7 C6 109.5(10) . . ?
C8 C7 H7 109.6 . . ?
C6 C7 H7 109.6 . . ?
C6 C7 C8 111.4(10) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(14) . . ?
C33 C32 H32 120.3 . . ?
C3 C8 C9 117.0(10) . . ?
C3 C8 C7 104.4(10) . . ?
C3 C8 C19 114.3(11) . . ?
C7 C8 C9 105.4(10) . . ?
C19 C8 C9 103.8(11) . . ?
C19 C8 C7 111.8(11) . . ?
C11 C12 C13 118.7(10) . . ?
C11 C12 C18 125.1(11) . . ?
C13 C12 C18 116.2(9) . . ?
C151 C150 H150 120.9 . . ?
C149 C150 C151 118.2(12) . . ?
C149 C150 H150 120.9 . . ?
O21 C20 H20A 113.6 . . ?
O21 C20 H20B 113.6 . . ?
O21 C20 C4 90.2(10) . . ?
H20A C20 H20B 110.9 . . ?
C4 C20 H20A 113.6 . . ?
C4 C20 H20B 113.6 . . ?
C151 C152 C153 118.4(13) . . ?
C151 C152 H152 120.8 . . ?
C153 C152 H152 120.8 . . ?
C48 C53 H53 119.2 . . ?
C48 C53 C52 121.6(15) . . ?
C52 C53 H53 119.2 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O123 C107 C108 106.9(9) . . ?
O123 C107 C106 111.7(9) . . ?
O123 C107 H107 109.0 . . ?
C108 C107 H107 109.0 . . ?
C106 C107 C108 111.3(9) . . ?
C106 C107 H107 109.0 . . ?
O23 C23A H23A 109.5 . . ?
O23 C23A H23B 109.5 . . ?
O23 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O42 C43 C45 111.9(11) . . ?
O44 C43 O42 125.8(12) . . ?
O44 C43 C45 122.3(10) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(14) . . ?
C50 C49 H49 119.1 . . ?
O57 C58 C60 97.9(11) . . ?
C59 C58 O57 109.4(11) . . ?
C59 C58 C60 114.7(13) . . ?
C61 C58 O57 111.6(11) . . ?
C61 C58 C59 112.3(13) . . ?
C61 C58 C60 110.1(13) . . ?
O25 C2 C1 102.4(9) . . ?
O25 C2 C3 110.7(10) . . ?
O25 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C3 C2 C1 117.6(9) . . ?
C3 C2 H2 108.6 . . ?
C128 C129 H129 120.5 . . ?
C128 C129 C130 119.1(13) . . ?
C130 C129 H129 120.5 . . ?
N54 C47 C48 112.4(10) . . ?
N54 C47 H47 107.9 . . ?
N54 C47 C45 107.9(10) . . ?
C48 C47 H47 107.9 . . ?
C48 C47 C45 112.6(12) . . ?
C45 C47 H47 107.9 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C52 C51 C50 121.5(15) . . ?
O46 C45 C43 111.2(11) . . ?
O46 C45 C47 112.2(10) . . ?
O46 C45 H45 109.2 . . ?
C43 C45 C47 105.9(10) . . ?
C43 C45 H45 109.2 . . ?
C47 C45 H45 109.2 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C128 C133 H133 119.2 . . ?
C128 C133 C132 121.6(15) . . ?
C132 C133 H133 119.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.8(15) . . ?
C51 C50 H50 120.6 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C158 C161 H16A 109.5 . . ?
C158 C161 H16B 109.5 . . ?
C158 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C129 C130 H130 121.4 . . ?
C131 C130 C129 117.3(14) . . ?
C131 C130 H130 121.4 . . ?
O34 C4 C3 110.3(10) . . ?
O34 C4 C20 107.6(10) . . ?
O34 C4 C5 115.2(12) . . ?
C20 C4 C3 117.5(12) . . ?
C5 C4 C3 118.7(10) . . ?
C5 C4 C20 85.2(10) . . ?
C31 C30 C29 123.2(13) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C158 C160 H16D 109.5 . . ?
C158 C160 H16E 109.5 . . ?
C158 C160 H16F 109.5 . . ?
H16D C160 H16E 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C133 C132 H132 121.4 . . ?
C131 C132 C133 117.1(15) . . ?
C131 C132 H132 121.4 . . ?
C130 C131 C132 124.7(14) . . ?
C130 C131 H131 117.7 . . ?
C132 C131 H131 117.7 . . ?
C158 C159 H15A 109.5 . . ?
C158 C159 H15B 109.5 . . ?
C158 C159 H15C 109.5 . . ?
H15A C159 H15B 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
O21 C5 C4 92.7(10) . . ?
O21 C5 H5 109.7 . . ?
O21 C5 C6 113.9(12) . . ?
C4 C5 H5 109.7 . . ?
C6 C5 C4 119.9(12) . . ?
C6 C5 H5 109.7 . . ?
C53 C52 H52 120.4 . . ?
C51 C52 C53 119.2(16) . . ?
C51 C52 H52 120.4 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 C7 115.0(12) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O123 C123 H12C 109.5 . . ?
O123 C123 H12D 109.5 . . ?
O123 C123 H12E 109.5 . . ?
H12C C123 H12D 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
O138 C138 H13D 109.5 . . ?
O138 C138 H13E 109.5 . . ?
O138 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C101 C115 C116 111.1(9) . . ?
C101 C115 C117 111.7(9) . . ?
C111 C115 C101 105.4(8) . . ?
C111 C115 C116 116.6(9) . . ?
C111 C115 C117 108.2(9) . . ?
C117 C115 C116 103.9(9) . . ?
O134 C104 C103 108.9(9) . . ?
O134 C104 C105 111.7(9) . . ?
O134 C104 C120 108.6(9) . . ?
C105 C104 C103 121.4(10) . . ?
C120 C104 C103 119.5(10) . . ?
C120 C104 C105 84.5(9) . . ?
C11 C15 C16 115.6(10) . . ?
C11 C15 C17 110.5(11) . . ?
C11 C15 C1 106.3(10) . . ?
C17 C15 C16 105.2(11) . . ?
C17 C15 C1 109.7(10) . . ?
C1 C15 C16 109.5(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O146 H146 O38 0.84 2.10 2.861(12) 150.7 .
O22 H22 O36 0.84 2.10 2.878(13) 154.8 1_455
O122 H122 O136 0.84 2.05 2.818(10) 152.6 1_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O142 C143 C145 O146 -160.9(8) . . . . ?
O142 C143 C145 C147 77.8(10) . . . . ?
O42 C13 C14 C1 146.8(10) . . . . ?
O42 C13 C12 C11 -153.8(10) . . . . ?
O42 C13 C12 C18 28.2(14) . . . . ?
O42 C43 C45 O46 -160.3(10) . . . . ?
O42 C43 C45 C47 77.6(12) . . . . ?
O22 C1 C2 O25 52.5(11) . . . . ?
O22 C1 C2 C3 174.0(10) . . . . ?
O22 C1 C15 C11 -172.7(10) . . . . ?
O22 C1 C15 C16 61.8(13) . . . . ?
O22 C1 C15 C17 -53.1(14) . . . . ?
O144 C143 C145 O146 15.9(14) . . . . ?
O144 C143 C145 C147 -105.4(11) . . . . ?
O38 C10 C11 C12 120.6(12) . . . . ?
O38 C10 C11 C15 -62.7(13) . . . . ?
O38 C10 C9 O24 -10.2(16) . . . . ?
O38 C10 C9 C8 178.0(10) . . . . ?
O122 C101 C102 O125 52.4(10) . . . . ?
O122 C101 C102 C103 170.9(9) . . . . ?
O122 C101 C115 C111 -170.9(8) . . . . ?
O122 C101 C115 C116 61.9(11) . . . . ?
O122 C101 C115 C117 -53.6(11) . . . . ?
O27 C26 C28 C33 150.4(14) . . . . ?
O27 C26 C28 C29 -21.8(19) . . . . ?
O121 C105 C106 C107 -113.0(11) . . . . ?
O121 C105 C104 O134 -113.2(9) . . . . ?
O121 C105 C104 C103 116.1(11) . . . . ?
O121 C105 C104 C120 -5.3(9) . . . . ?
O121 C120 C104 O134 116.4(10) . . . . ?
O121 C120 C104 C103 -117.8(11) . . . . ?
O121 C120 C104 C105 5.4(9) . . . . ?
N54 C47 C45 O46 -54.2(14) . . . . ?
N54 C47 C45 C43 67.2(13) . . . . ?
O23 C7 C8 C3 167.8(9) . . . . ?
O23 C7 C8 C9 44.0(12) . . . . ?
O23 C7 C8 C19 -68.1(13) . . . . ?
O23 C7 C6 C5 163.3(12) . . . . ?
O24 C9 C8 C3 142.6(12) . . . . ?
O24 C9 C8 C7 -102.0(13) . . . . ?
O24 C9 C8 C19 15.8(16) . . . . ?
O25 C26 C28 C33 -25.9(17) . . . . ?
O25 C26 C28 C29 161.9(11) . . . . ?
O34 C4 C5 O21 -112.0(11) . . . . ?
O34 C4 C5 C6 128.4(13) . . . . ?
O124 C109 C110 O138 2.9(14) . . . . ?
O124 C109 C110 C111 -122.7(11) . . . . ?
O124 C109 C108 C103 133.2(10) . . . . ?
O124 C109 C108 C119 6.4(13) . . . . ?
O124 C109 C108 C107 -111.3(11) . . . . ?
O44 C43 C45 O46 21.6(17) . . . . ?
O44 C43 C45 C47 -100.4(13) . . . . ?
C148 C147 C145 O146 65.1(12) . . . . ?
C148 C147 C145 C143 -172.5(9) . . . . ?
C148 C149 C150 C151 0.6(18) . . . . ?
C148 C153 C152 C151 -0.7(19) . . . . ?
N154 C147 C145 O146 -58.5(12) . . . . ?
N154 C147 C145 C143 64.0(11) . . . . ?
C143 O142 C113 C114 143.2(9) . . . . ?
C143 O142 C113 C112 -95.2(11) . . . . ?
C114 C101 C102 O125 -61.5(10) . . . . ?
C114 C101 C102 C103 56.9(12) . . . . ?
C114 C101 C115 C111 -55.3(11) . . . . ?
C114 C101 C115 C116 177.5(9) . . . . ?
C114 C101 C115 C117 62.0(11) . . . . ?
C10 C11 C12 C13 173.8(10) . . . . ?
C10 C11 C12 C18 -8.5(18) . . . . ?
C10 C11 C15 C16 -3.1(16) . . . . ?
C10 C11 C15 C17 116.2(11) . . . . ?
C10 C11 C15 C1 -124.8(11) . . . . ?
C10 C9 C8 C3 -45.7(15) . . . . ?
C10 C9 C8 C7 69.8(13) . . . . ?
C10 C9 C8 C19 -172.5(11) . . . . ?
C128 C129 C130 C131 -4(2) . . . . ?
C128 C133 C132 C131 5(2) . . . . ?
C101 C114 C113 O142 149.0(9) . . . . ?
C101 C114 C113 C112 29.5(14) . . . . ?
C112 C111 C110 O138 114.4(11) . . . . ?
C112 C111 C110 C109 -118.6(12) . . . . ?
C112 C111 C115 C101 52.8(13) . . . . ?
C112 C111 C115 C116 176.6(10) . . . . ?
C112 C111 C115 C117 -66.8(13) . . . . ?
C147 C148 C149 C150 -178.6(11) . . . . ?
C147 C148 C153 C152 178.6(11) . . . . ?
C147 N154 C155 O156 -13.9(16) . . . . ?
C147 N154 C155 O157 165.7(9) . . . . ?
C135 O134 C104 C103 79.0(11) . . . . ?
C135 O134 C104 C105 -57.9(12) . . . . ?
C135 O134 C104 C120 -149.3(10) . . . . ?
C11 C10 C9 O24 -134.3(12) . . . . ?
C11 C10 C9 C8 53.9(15) . . . . ?
C126 O125 C102 C101 -110.7(9) . . . . ?
C126 O125 C102 C103 124.9(9) . . . . ?
C126 C128 C129 C130 179.1(12) . . . . ?
C126 C128 C133 C132 -179.6(12) . . . . ?
C111 C112 C113 O142 -154.4(10) . . . . ?
C111 C112 C113 C114 -37.0(15) . . . . ?
C149 C148 C147 N154 -23.3(15) . . . . ?
C149 C148 C147 C145 -146.6(10) . . . . ?
C149 C148 C153 C152 0.9(18) . . . . ?
C109 C108 C107 O123 42.8(11) . . . . ?
C109 C108 C107 C106 165.0(10) . . . . ?
C155 O157 C158 C161 60.9(13) . . . . ?
C155 O157 C158 C160 -63.2(13) . . . . ?
C155 O157 C158 C159 178.2(10) . . . . ?
C155 N154 C147 C148 149.8(9) . . . . ?
C155 N154 C147 C145 -86.2(12) . . . . ?
C103 C108 C107 O123 164.9(9) . . . . ?
C103 C108 C107 C106 -72.9(12) . . . . ?
C113 O142 C143 O144 7.8(15) . . . . ?
C113 O142 C143 C145 -175.6(9) . . . . ?
C113 C114 C101 O122 135.4(10) . . . . ?
C113 C114 C101 C102 -110.6(11) . . . . ?
C113 C114 C101 C115 17.3(13) . . . . ?
C113 C112 C111 C110 165.4(10) . . . . ?
C113 C112 C111 C115 -5.6(16) . . . . ?
C102 O125 C126 O127 0.0(15) . . . . ?
C102 O125 C126 C128 -175.5(9) . . . . ?
C102 C101 C115 C111 73.2(11) . . . . ?
C102 C101 C115 C116 -54.1(11) . . . . ?
C102 C101 C115 C117 -169.6(9) . . . . ?
C102 C103 C108 C109 -56.7(13) . . . . ?
C102 C103 C108 C119 65.4(13) . . . . ?
C102 C103 C108 C107 -171.9(9) . . . . ?
C102 C103 C104 O134 72.2(11) . . . . ?
C102 C103 C104 C105 -155.9(10) . . . . ?
C102 C103 C104 C120 -53.5(14) . . . . ?
C13 O42 C43 O44 13.7(17) . . . . ?
C13 O42 C43 C45 -164.3(9) . . . . ?
C13 C14 C1 O22 140.7(11) . . . . ?
C13 C14 C1 C2 -105.0(12) . . . . ?
C13 C14 C1 C15 20.0(15) . . . . ?
C105 O121 C120 C104 -5.7(10) . . . . ?
C105 C120 C104 O134 111.0(10) . . . . ?
C105 C120 C104 C103 -123.2(12) . . . . ?
C105 C106 C107 O123 164.7(10) . . . . ?
C105 C106 C107 C108 45.3(15) . . . . ?
O21 C20 C4 O34 119.7(11) . . . . ?
O21 C20 C4 C3 -115.2(12) . . . . ?
O21 C20 C4 C5 4.8(11) . . . . ?
O21 C5 C6 C7 -113.5(14) . . . . ?
C120 O121 C105 C106 127.5(11) . . . . ?
C120 O121 C105 C104 5.5(10) . . . . ?
C120 C105 C106 C107 -64.1(15) . . . . ?
C120 C105 C104 O134 -107.9(11) . . . . ?
C120 C105 C104 C103 121.4(13) . . . . ?
C55 O57 C58 C59 -66.9(15) . . . . ?
C55 O57 C58 C61 58.0(15) . . . . ?
C55 O57 C58 C60 173.4(11) . . . . ?
C55 N54 C47 C48 141.7(12) . . . . ?
C55 N54 C47 C45 -93.5(13) . . . . ?
C110 C111 C115 C101 -118.2(11) . . . . ?
C110 C111 C115 C116 5.6(15) . . . . ?
C110 C111 C115 C117 122.2(11) . . . . ?
C110 C109 C108 C103 -47.7(13) . . . . ?
C110 C109 C108 C119 -174.6(9) . . . . ?
C110 C109 C108 C107 67.7(11) . . . . ?
C118 C112 C111 C110 -12.5(17) . . . . ?
C118 C112 C111 C115 176.5(11) . . . . ?
C118 C112 C113 O142 23.7(14) . . . . ?
C118 C112 C113 C114 141.1(11) . . . . ?
C14 C13 C12 C11 -37.7(15) . . . . ?
C14 C13 C12 C18 144.3(11) . . . . ?
C14 C1 C2 O25 -60.4(11) . . . . ?
C14 C1 C2 C3 61.1(13) . . . . ?
C14 C1 C15 C11 -57.0(13) . . . . ?
C14 C1 C15 C16 177.5(10) . . . . ?
C14 C1 C15 C17 62.5(14) . . . . ?
C153 C148 C147 N154 159.0(11) . . . . ?
C153 C148 C147 C145 35.7(15) . . . . ?
C153 C148 C149 C150 -0.9(17) . . . . ?
C38A O38 C10 C11 -65.4(12) . . . . ?
C38A O38 C10 C9 171.4(9) . . . . ?
C158 O157 C155 O156 6.8(17) . . . . ?
C158 O157 C155 N154 -172.7(8) . . . . ?
C108 C109 C110 O138 -176.1(8) . . . . ?
C108 C109 C110 C111 58.3(14) . . . . ?
C108 C103 C102 O125 -138.3(9) . . . . ?
C108 C103 C102 C101 104.0(11) . . . . ?
C108 C103 C104 O134 -157.4(8) . . . . ?
C108 C103 C104 C105 -25.6(13) . . . . ?
C108 C103 C104 C120 76.9(12) . . . . ?
C26 O25 C2 C1 -101.6(11) . . . . ?
C26 O25 C2 C3 132.2(11) . . . . ?
C26 C28 C33 C32 -174.4(13) . . . . ?
C26 C28 C29 C30 174.4(13) . . . . ?
C28 C33 C32 C31 1(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C119 C108 C107 O123 -70.6(12) . . . . ?
C119 C108 C107 C106 51.6(13) . . . . ?
C106 C105 C104 O134 129.5(11) . . . . ?
C106 C105 C104 C103 -1.2(16) . . . . ?
C106 C105 C104 C120 -122.6(12) . . . . ?
C35 O34 C4 C3 77.9(13) . . . . ?
C35 O34 C4 C20 -152.8(11) . . . . ?
C35 O34 C4 C5 -59.8(13) . . . . ?
C3 C4 C5 O21 114.0(12) . . . . ?
C3 C4 C5 C6 -5.6(18) . . . . ?
C9 C10 C11 C12 -118.0(12) . . . . ?
C9 C10 C11 C15 58.7(15) . . . . ?
C48 C53 C52 C51 -3(2) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C48 C47 C45 O46 70.5(14) . . . . ?
C48 C47 C45 C43 -168.1(10) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C29 C28 C33 C32 -2(2) . . . . ?
C32 C31 C30 C29 -2(2) . . . . ?
C8 C3 C2 O25 -140.7(10) . . . . ?
C8 C3 C2 C1 102.2(12) . . . . ?
C8 C3 C4 O34 -158.9(9) . . . . ?
C8 C3 C4 C20 77.4(14) . . . . ?
C8 C3 C4 C5 -22.8(15) . . . . ?
C8 C7 C6 C5 44.9(17) . . . . ?
C12 C11 C15 C16 173.6(11) . . . . ?
C12 C11 C15 C17 -67.0(14) . . . . ?
C12 C11 C15 C1 51.9(14) . . . . ?
C12 C13 C14 C1 27.1(15) . . . . ?
C150 C151 C152 C153 0(2) . . . . ?
C20 O21 C5 C4 5.2(12) . . . . ?
C20 O21 C5 C6 129.7(13) . . . . ?
C20 C4 C5 O21 -4.8(11) . . . . ?
C20 C4 C5 C6 -124.4(14) . . . . ?
C152 C151 C150 C149 0(2) . . . . ?
C53 C48 C49 C50 1(2) . . . . ?
C53 C48 C47 N54 -145.8(13) . . . . ?
C53 C48 C47 C45 92.0(16) . . . . ?
C23A O23 C7 C8 -163.9(11) . . . . ?
C23A O23 C7 C6 75.1(14) . . . . ?
C43 O42 C13 C14 144.8(10) . . . . ?
C43 O42 C13 C12 -94.4(11) . . . . ?
C49 C48 C53 C52 -1(2) . . . . ?
C49 C48 C47 N54 33.1(19) . . . . ?
C49 C48 C47 C45 -89.1(15) . . . . ?
C58 O57 C55 N54 -178.9(10) . . . . ?
C58 O57 C55 O56 4.3(18) . . . . ?
C2 O25 C26 O27 -18.0(18) . . . . ?
C2 O25 C26 C28 158.4(10) . . . . ?
C2 C1 C15 C11 67.8(12) . . . . ?
C2 C1 C15 C16 -57.7(13) . . . . ?
C2 C1 C15 C17 -172.7(10) . . . . ?
C2 C3 C8 C9 -58.9(14) . . . . ?
C2 C3 C8 C7 -175.0(10) . . . . ?
C2 C3 C8 C19 62.5(14) . . . . ?
C2 C3 C4 O34 70.7(12) . . . . ?
C2 C3 C4 C20 -53.1(14) . . . . ?
C2 C3 C4 C5 -153.2(11) . . . . ?
C129 C128 C126 O125 -22.2(15) . . . . ?
C129 C128 C126 O127 162.4(12) . . . . ?
C129 C128 C133 C132 -8.6(19) . . . . ?
C129 C130 C131 C132 1(2) . . . . ?
C47 N54 C55 O57 169.3(10) . . . . ?
C47 N54 C55 O56 -13.9(18) . . . . ?
C47 C48 C53 C52 178.2(13) . . . . ?
C47 C48 C49 C50 -177.6(14) . . . . ?
C133 C128 C126 O125 148.7(11) . . . . ?
C133 C128 C126 O127 -26.7(18) . . . . ?
C133 C128 C129 C130 8.4(19) . . . . ?
C133 C132 C131 C130 -1(2) . . . . ?
C50 C51 C52 C53 7(3) . . . . ?
C4 O34 C35 O36 -1.1(18) . . . . ?
C4 O34 C35 C37 175.9(11) . . . . ?
C4 C3 C8 C9 174.3(10) . . . . ?
C4 C3 C8 C7 58.3(12) . . . . ?
C4 C3 C8 C19 -64.2(14) . . . . ?
C4 C3 C2 O25 -13.8(13) . . . . ?
C4 C3 C2 C1 -131.0(11) . . . . ?
C4 C5 C6 C7 -5.3(19) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C5 O21 C20 C4 -5.0(11) . . . . ?
C52 C51 C50 C49 -6(3) . . . . ?
C6 C7 C8 C3 -72.4(12) . . . . ?
C6 C7 C8 C9 163.8(11) . . . . ?
C6 C7 C8 C19 51.7(15) . . . . ?
C123 O123 C107 C108 -155.3(11) . . . . ?
C123 O123 C107 C106 82.8(13) . . . . ?
C138 O138 C110 C111 -161.4(10) . . . . ?
C138 O138 C110 C109 70.6(12) . . . . ?
C115 C101 C102 O125 170.8(8) . . . . ?
C115 C101 C102 C103 -70.8(11) . . . . ?
C115 C111 C110 O138 -74.4(12) . . . . ?
C115 C111 C110 C109 52.5(15) . . . . ?
C104 O134 C135 O136 -2.6(16) . . . . ?
C104 O134 C135 C137 174.5(9) . . . . ?
C104 C103 C102 O125 -12.0(12) . . . . ?
C104 C103 C102 C101 -129.7(10) . . . . ?
C104 C103 C108 C109 174.5(9) . . . . ?
C104 C103 C108 C119 -63.3(12) . . . . ?
C104 C103 C108 C107 59.4(11) . . . . ?
C104 C105 C106 C107 -8.1(17) . . . . ?
C15 C11 C12 C13 -2.9(16) . . . . ?
C15 C11 C12 C18 174.9(12) . . . . ?
C15 C1 C2 O25 175.5(9) . . . . ?
C15 C1 C2 C3 -63.0(14) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 940083'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_940084_hemi
_audit_creation_date             2014-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'Cabazitaxel hemihydrate'
_chemical_formula_moiety         'C45 H57 N O14, 0.25(H2 O)'
_chemical_formula_sum            'C45 H57.50 N O14.25'
_chemical_formula_weight         840.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.506(5)
_cell_length_b                   45.16(2)
_cell_length_c                   11.675(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.362(4)
_cell_angle_gamma                90
_cell_volume                     4438(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      24.356
_cell_measurement_theta_min      2.833
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1377 before and 0.1001 after correction.
The Ratio of minimum to maximum transmission is 0.5944.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20627
_diffrn_reflns_point_group_measured_fraction_full 0.649
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.722
_diffrn_reflns_theta_min         2.623
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.477
_reflns_Friedel_fraction_max     0.492
_reflns_number_gt                7801
_reflns_number_total             11168
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_coef       0.028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1261P)²+8.4207P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.2838
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O90(0.5) H90A(0.5) H90B(0.5)
 Fixed Uiso: H146(0.094) H122(0.081) H22(0.111) H54(0.084) H154(0.063)
 H103(0.061) H11A(0.056) H11B(0.056) H13A(0.086) H13B(0.086) H13C(0.086)
 H145(0.072) H11C(0.111) H11D(0.111) H11E(0.111) H113(0.064) H102(0.055)
 H153(0.086) H105(0.068) H38A(0.098) H38B(0.098) H38C(0.098) H147(0.06)
 H14A(0.07) H14B(0.07) H11F(0.094) H11G(0.094) H11H(0.094) H46(0.144)
 H12A(0.08) H12B(0.08) H149(0.072) H151(0.103) H47(0.079) H31(0.094) H13(0.066)
 H16G(0.115) H16H(0.115) H16I(0.115) H10(0.074) H11I(0.105) H11J(0.105)
 H11K(0.105) H110(0.065) H17A(0.141) H17B(0.141) H17C(0.141) H10A(0.094)
 H10B(0.094) H11L(0.126) H11M(0.126) H11N(0.126) H133(0.09) H20A(0.104)
 H20B(0.104) H15A(0.096) H15B(0.096) H15C(0.096) H150(0.1) H7(0.099) H3(0.074)
 H29(0.092) H33(0.084) H32(0.092) H45(0.088) H18A(0.121) H18B(0.121)
 H18C(0.121) H37A(0.122) H37B(0.122) H37C(0.122) H152(0.1) H19A(0.138)
 H19B(0.138) H19C(0.138) H129(0.101) H6A(0.103) H6B(0.103) H53(0.108)
 H61A(0.128) H61B(0.128) H61C(0.128) H107(0.071) H49(0.099) H16A(0.119)
 H16B(0.119) H16C(0.119) H2(0.091) H130(0.102) H30(0.118) H5(0.099) H16D(0.113)
 H16E(0.113) H16F(0.113) H90A(0.161) H90B(0.161) H131(0.115) H132(0.111)
 H50(0.122) H52(0.109) H51(0.122) H59A(0.16) H59B(0.16) H59C(0.16) H60A(0.217)
 H60B(0.217) H60C(0.217) H12C(0.18) H12D(0.18) H12E(0.18) H23A(0.191)
 H23B(0.191) H23C(0.191) H13D(0.148) H13E(0.148) H13F(0.148)
 Fixed X: H146(-0.9385) H122(-0.0698) H22(-1.2729) H54(-0.4924) H154(-0.7446)
 H103(-0.5839) H11A(-0.3353) H11B(-0.4662) H13A(-0.8008) H13B(-0.7038) H13C(-
 0.8923) H145(-0.9263) H11C(-0.2112) H11D(-0.1898) H11E(-0.0682) H113(-0.4723)
 H102(-0.2687) H153(-1.0517) H105(-0.8413) H38A(-0.8376) H38B(-0.9206) H38C(-
 0.7485) H147(-0.7094) H14A(-0.9792) H14B(-0.876) H11F(-0.8193) H11G(-0.7742)
 H11H(-0.7643) H46(-0.2203) H12A(-0.5068) H12B(-0.42) H149(-0.8069) H151(-1.21)
 H47(-0.6358) H31(-1.3015) H13(-0.8207) H16G(-1.1706) H16H(-1.2907) H16I(-
 1.1722) H10(-0.7366) H11I(-0.1108) H11J(-0.2113) H11K(-0.2853) H110(-0.6385)
 H17A(-1.0204) H17B(-1.2037) H17C(-1.0928) H10A(-0.778) H10B(-0.9207) H11L(-
 0.5074) H11M(-0.4779) H11N(-0.3479) H133(-0.0922) H20A(-0.9123) H20B(-1.0137)
 H15A(-0.2053) H15B(-0.1078) H15C(-0.2304) H150(-0.9865) H7(-0.6242) H3(-
 0.7881) H29(-1.3595) H33(-1.0681) H32(-1.1235) H45(-0.4116) H18A(-0.5381)
 H18B(-0.5757) H18C(-0.5211) H37A(-0.6415) H37B(-0.4579) H37C(-0.5339) H152(-
 1.2403) H19A(-1.0885) H19B(-0.9479) H19C(-0.9616) H129(-0.3354) H6A(-0.6759)
 H6B(-0.5153) H53(-0.5484) H61A(-0.7782) H61B(-0.9589) H61C(-0.9028) H107(-
 0.7786) H49(-0.3191) H16A(-0.3578) H16B(-0.2523) H16C(-0.4419) H2(-1.1193)
 H130(-0.326) H30(-1.4222) H5(-0.5828) H16D(-0.4345) H16E(-0.2467) H16F(-
 0.3155) H90A(-0.8503) H90B(-0.8843) H131(-0.2092) H132(-0.0819) H50(-0.1992)
 H52(-0.4234) H51(-0.2683) H59A(-0.7183) H59B(-0.8431) H59C(-0.6739) H60A(-
 1.0051) H60B(-1.0633) H60C(-0.9457) H12C(-0.9288) H12D(-0.9926) H12E(-0.9089)
 H23A(-0.4607) H23B(-0.4504) H23C(-0.5054) H13D(-0.5094) H13E(-0.5167) H13F(-
 0.6559)
 Fixed Y: H146(-0.7386) H122(-0.6369) H22(-0.8696) H54(-0.9887) H154(-0.742)
 H103(-0.617) H11A(-0.6658) H11B(-0.6404) H13A(-0.5973) H13B(-0.6272) H13C(-
 0.6265) H145(-0.6842) H11C(-0.6181) H11D(-0.6484) H11E(-0.64) H113(-0.6981)
 H102(-0.5957) H153(-0.6673) H105(-0.5569) H38A(-0.8163) H38B(-0.7892) H38C(-
 0.7851) H147(-0.684) H14A(-0.9095) H14B(-0.8952) H11F(-0.6643) H11G(-0.6982)
 H11H(-0.6742) H46(-0.9396) H12A(-0.5409) H12B(-0.5439) H149(-0.7186) H151(-
 0.6749) H47(-0.9606) H31(-0.9825) H13(-0.8934) H16G(-0.8049) H16H(-0.8291)
 H16I(-0.8119) H10(-0.7961) H11I(-0.6854) H11J(-0.6957) H11K(-0.6989) H110(-
 0.6464) H17A(-0.8781) H17B(-0.8701) H17C(-0.8484) H10A(-0.5432) H10B(-0.5633)
 H11L(-0.5426) H11M(-0.5551) H11N(-0.5604) H133(-0.5224) H20A(-0.8542) H20B(-
 0.8289) H15A(-0.7338) H15B(-0.7643) H15C(-0.7569) H150(-0.7051) H7(-0.8009)
 H3(-0.841) H29(-0.8932) H33(-0.9286) H32(-0.9757) H45(-0.9286) H18A(-0.8557)
 H18B(-0.8228) H18C(-0.8477) H37A(-0.9197) H37B(-0.9117) H37C(-0.911) H152(-
 0.6555) H19A(-0.785) H19B(-0.7855) H19C(-0.7586) H129(-0.5923) H6A(-0.7732)
 H6B(-0.7883) H53(-0.9721) H61A(-0.9288) H61B(-0.937) H61C(-0.9336) H107(-
 0.6067) H49(-1.0109) H16A(-0.8057) H16B(-0.8118) H16C(-0.8106) H2(-0.8348)
 H130(-0.5713) H30(-0.9409) H5(-0.8288) H16D(-0.7694) H16E(-0.775) H16F(-
 0.7424) H90A(-0.444) H90B(-0.4748) H131(-0.5256) H132(-0.5016) H50(-1.0445)
 H52(-1.0052) H51(-1.0427) H59A(-1.0025) H59B(-0.9818) H59C(-0.9689) H60A(-
 0.9856) H60B(-0.9883) H60C(-1.0126) H12C(-0.5947) H12D(-0.5901) H12E(-0.6206)
 H23A(-0.7412) H23B(-0.7693) H23C(-0.7379) H13D(-0.6684) H13E(-0.6341) H13F(-
 0.6559)
 Fixed Z: H146(0.0046) H122(-0.0633) H22(-0.3132) H54(0.0067) H154(0.2702)
 H103(-0.1609) H11A(0.0507) H11B(0.0252) H13A(0.1699) H13B(0.1576) H13C(0.1197)
 H145(0.052) H11C(-0.2899) H11D(-0.3571) H11E(-0.2439) H113(-0.0672) H102(-
 0.1542) H153(0.1746) H105(-0.1116) H38A(0.0774) H38B(0.1336) H38C(0.0957)
 H147(0.2091) H14A(-0.2115) H14B(-0.3009) H11F(-0.2169) H11G(-0.2368) H11H(-
 0.3366) H46(-0.0776) H12A(0.0185) H12B(-0.0964) H149(0.4213) H151(0.4787) H47(-
 0.193) H31(-0.7108) H13(-0.0587) H16G(-0.1265) H16H(-0.1895) H16I(-0.261) H10(-
 0.1155) H11I(-0.1408) H11J(-0.2608) H11K(-0.143) H110(-0.3935) H17A(-0.0322)
 H17B(-0.0709) H17C(0.0143) H10A(-0.3234) H10B(-0.2932) H11L(-0.2812) H11M(-
 0.4045) H11N(-0.2928) H133(0.1231) H20A(-0.6646) H20B(-0.6073) H15A(0.2633)
 H15B(0.2752) H15C(0.3631) H150(0.5501) H7(-0.3038) H3(-0.3145) H29(-0.7306)
 H33(-0.4655) H32(-0.5361) H45(-0.2005) H18A(-0.0074) H18B(-0.0549) H18C(-
 0.1386) H37A(-0.4169) H37B(-0.3798) H37C(-0.5135) H152(0.2947) H19A(-0.4597)
 H19B(-0.5371) H19C(-0.4497) H129(0.2164) H6A(-0.5258) H6B(-0.4646) H53(-
 0.3695) H61A(0.2165) H61B(0.2258) H61C(0.1015) H107(-0.3075) H49(-0.0888)
 H16A(0.3058) H16B(0.2053) H16C(0.1754) H2(-0.4) H130(0.4046) H30(-0.7979) H5(-
 0.5562) H16D(0.0276) H16E(0.0489) H16F(0.0627) H90A(0.2508) H90B(0.2502)
 H131(0.442) H132(0.3104) H50(-0.204) H52(-0.4922) H51(-0.404) H59A(0.3006)
 H59B(0.3529) H59C(0.3336) H60A(0.0466) H60B(0.1705) H60C(0.1305) H12C(-0.5897)
 H12D(-0.4685) H12E(-0.4952) H23A(-0.3334) H23B(-0.2491) H23C(-0.2055) H13D(-
 0.6366) H13E(-0.6038) H13F(-0.5792)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O125 O -0.3238(8) -0.59174(16) 0.0054(8) 0.053(2) Uani 1 1 d . . . . .
O142 O -0.6623(8) -0.67865(16) -0.0133(7) 0.0462(18) Uani 1 1 d . . . . .
O144 O -0.6947(9) -0.72832(19) -0.0445(8) 0.061(2) Uani 1 1 d . . . . .
O146 O -0.9678(8) -0.72752(18) 0.0553(9) 0.063(2) Uani 1 1 d . . . . .
H146 H -0.9385 -0.7386 0.0046 0.094 Uiso 1 1 calc GR . . . .
O136 O -0.8514(9) -0.61356(18) -0.0836(9) 0.061(2) Uani 1 1 d . . . . .
O134 O -0.6374(8) -0.58840(18) 0.0129(8) 0.056(2) Uani 1 1 d . . . . .
O157 O -0.4978(8) -0.75929(19) 0.2325(8) 0.062(2) Uani 1 1 d . . . . .
O38 O -0.9243(10) -0.78563(18) -0.0361(9) 0.063(2) Uani 1 1 d . . . . .
O122 O -0.1396(7) -0.63852(18) -0.0197(7) 0.054(2) Uani 1 1 d . . . . .
H122 H -0.0698 -0.6369 -0.0633 0.081 Uiso 1 1 calc GR . . . .
O127 O -0.1079(9) -0.56562(19) -0.0302(8) 0.063(2) Uani 1 1 d . . . . .
O42 O -0.6480(10) -0.90111(18) -0.1623(9) 0.066(2) Uani 1 1 d . . . . .
O156 O -0.4600(8) -0.7102(2) 0.1947(8) 0.064(2) Uani 1 1 d . . . . .
O27 O -1.2863(11) -0.8552(2) -0.5507(9) 0.074(3) Uani 1 1 d . . . . .
O22 O -1.2023(9) -0.8818(2) -0.2867(10) 0.074(3) Uani 1 1 d . . . . .
H22 H -1.2729 -0.8696 -0.3132 0.111 Uiso 1 1 calc GR . . . .
O138 O -0.4563(10) -0.6604(2) -0.4670(9) 0.069(3) Uani 1 1 d . . . . .
O34 O -0.7347(11) -0.8707(2) -0.4878(9) 0.075(3) Uani 1 1 d . . . . .
N54 N -0.5626(12) -0.9774(2) -0.0354(11) 0.070(3) Uani 1 1 d . . . . .
H54 H -0.4924 -0.9887 0.0067 0.084 Uiso 1 1 calc R . . . .
O35 O -0.5160(11) -0.8569(2) -0.3643(11) 0.083(3) Uani 1 1 d . . . . .
O23 O -0.6762(12) -0.7585(2) -0.3166(10) 0.086(3) Uani 1 1 d . . . . .
N154 N -0.6981(11) -0.7276(2) 0.2374(8) 0.052(2) Uani 1 1 d . . . . .
H154 H -0.7446 -0.7420 0.2702 0.063 Uiso 1 1 calc R . . . .
O57 O -0.6911(11) -0.9784(2) 0.1163(10) 0.076(3) Uani 1 1 d . . . . .
O121 O -0.6540(10) -0.5289(2) -0.1332(10) 0.084(3) Uani 1 1 d . . . . .
O25 O -1.0474(8) -0.8727(2) -0.4640(9) 0.065(2) Uani 1 1 d . . . . .
O124 O -0.4004(11) -0.6027(2) -0.4538(9) 0.080(3) Uani 1 1 d . . . . .
C126 C -0.2008(12) -0.5722(3) 0.0336(13) 0.062(4) Uani 1 1 d . . . . .
C103 C -0.5228(12) -0.5982(3) -0.1646(10) 0.051(3) Uani 1 1 d . . . . .
H103 H -0.5839 -0.6170 -0.1609 0.061 Uiso 1 1 calc R . . . .
C114 C -0.4052(11) -0.6554(3) -0.0118(10) 0.046(3) Uani 1 1 d . . . . .
H11A H -0.3353 -0.6658 0.0507 0.056 Uiso 1 1 calc R . . . .
H11B H -0.4662 -0.6404 0.0252 0.056 Uiso 1 1 calc R . . . .
C101 C -0.2972(10) -0.6388(3) -0.0897(10) 0.044(3) Uani 1 1 d . . . . .
C148 C -0.9049(15) -0.6934(3) 0.2837(12) 0.057(3) Uani 1 1 d . . . . .
C137 C -0.7939(14) -0.6151(3) 0.1229(11) 0.057(3) Uani 1 1 d . . . . .
H13A H -0.8008 -0.5973 0.1699 0.086 Uiso 1 1 calc GR . . . .
H13B H -0.7038 -0.6272 0.1576 0.086 Uiso 1 1 calc GR . . . .
H13C H -0.8923 -0.6265 0.1197 0.086 Uiso 1 1 calc GR . . . .
O24 O -0.9975(11) -0.7630(2) -0.2462(10) 0.083(3) Uani 1 1 d . . . . .
C112 C -0.5766(12) -0.6711(3) -0.2029(12) 0.054(3) Uani 1 1 d . . . . .
C145 C -0.8642(13) -0.7027(3) 0.0737(13) 0.060(4) Uani 1 1 d . . . . .
H145 H -0.9263 -0.6842 0.0520 0.072 Uiso 1 1 calc R . . . .
C111 C -0.4630(12) -0.6589(3) -0.2609(12) 0.055(3) Uani 1 1 d . . . . .
C9 C -0.9259(13) -0.7857(3) -0.2482(13) 0.062(4) Uani 1 1 d . . . . .
C116 C -0.1791(14) -0.6389(3) -0.2808(13) 0.074(4) Uani 1 1 d . . . . .
H11C H -0.2112 -0.6181 -0.2899 0.111 Uiso 1 1 calc GR . . . .
H11D H -0.1898 -0.6484 -0.3571 0.111 Uiso 1 1 calc GR . . . .
H11E H -0.0682 -0.6400 -0.2439 0.111 Uiso 1 1 calc GR . . . .
O56 O -0.8189(11) -0.9603(3) -0.0574(10) 0.087(3) Uani 1 1 d . . . . .
C143 C -0.7289(13) -0.7051(2) -0.0008(13) 0.056(3) Uani 1 1 d . . . . .
C128 C -0.1989(13) -0.5603(3) 0.1597(12) 0.055(3) Uani 1 1 d . . . . .
C155 C -0.5424(14) -0.7309(3) 0.2195(12) 0.060(3) Uani 1 1 d . . . . .
C113 C -0.5232(11) -0.6781(3) -0.0736(12) 0.053(3) Uani 1 1 d . . . . .
H113 H -0.4723 -0.6981 -0.0672 0.064 Uiso 1 1 calc R . . . .
C102 C -0.3434(11) -0.6053(2) -0.1069(10) 0.046(3) Uani 1 1 d . . . . .
H102 H -0.2687 -0.5957 -0.1542 0.055 Uiso 1 1 calc R . . . .
C153 C -1.0380(16) -0.6753(3) 0.2508(14) 0.072(4) Uani 1 1 d . . . . .
H153 H -1.0517 -0.6673 0.1746 0.086 Uiso 1 1 calc R . . . .
C105 C -0.7499(13) -0.5565(3) -0.1566(13) 0.057(3) Uani 1 1 d . . . . .
H105 H -0.8413 -0.5569 -0.1116 0.068 Uiso 1 1 calc R . . . .
C38A C -0.8521(15) -0.7948(3) 0.0765(14) 0.066(4) Uani 1 1 d . . . . .
H38A H -0.8376 -0.8163 0.0774 0.098 Uiso 1 1 calc GR . . . .
H38B H -0.9206 -0.7892 0.1336 0.098 Uiso 1 1 calc GR . . . .
H38C H -0.7485 -0.7851 0.0957 0.098 Uiso 1 1 calc GR . . . .
C26 C -1.1917(15) -0.8759(3) -0.5364(13) 0.065(4) Uani 1 1 d . . . . .
O21 O -0.7997(15) -0.8131(3) -0.6497(11) 0.104(4) Uani 1 1 d . . . . .
C109 C -0.4818(13) -0.6121(3) -0.3817(12) 0.064(4) Uani 1 1 d . . . . .
C147 C -0.7878(12) -0.7006(3) 0.2032(11) 0.050(3) Uani 1 1 d . . . . .
H147 H -0.7094 -0.6840 0.2091 0.060 Uiso 1 1 calc R . . . .
O123 O -0.7594(10) -0.5874(2) -0.4584(11) 0.085(3) Uani 1 1 d . . . . .
C14 C -0.9243(13) -0.8912(3) -0.2303(12) 0.058(3) Uani 1 1 d . . . . .
H14A H -0.9792 -0.9095 -0.2115 0.070 Uiso 1 1 calc R . . . .
H14B H -0.8760 -0.8952 -0.3009 0.070 Uiso 1 1 calc R . . . .
C118 C -0.7490(12) -0.6775(3) -0.2528(13) 0.063(3) Uani 1 1 d . . . . .
H11F H -0.8193 -0.6643 -0.2169 0.094 Uiso 1 1 calc GR . . . .
H11G H -0.7742 -0.6982 -0.2368 0.094 Uiso 1 1 calc GR . . . .
H11H H -0.7643 -0.6742 -0.3366 0.094 Uiso 1 1 calc GR . . . .
O46 O -0.3004(12) -0.9398(2) -0.0432(11) 0.096(4) Uani 1 1 d . . . . .
H46 H -0.2203 -0.9396 -0.0776 0.144 Uiso 1 1 calc GR . . . .
C120 C -0.5217(15) -0.5457(3) -0.0651(14) 0.067(4) Uani 1 1 d . . . . .
H12A H -0.5068 -0.5409 0.0185 0.080 Uiso 1 1 calc R . . . .
H12B H -0.4200 -0.5439 -0.0964 0.080 Uiso 1 1 calc R . . . .
C149 C -0.8914(15) -0.7053(3) 0.3960(12) 0.060(3) Uani 1 1 d . . . . .
H149 H -0.8069 -0.7186 0.4213 0.072 Uiso 1 1 calc R . . . .
C115 C -0.2889(12) -0.6553(3) -0.2029(11) 0.048(3) Uani 1 1 d . . . . .
C55 C -0.7033(16) -0.9707(3) 0.0007(15) 0.068(4) Uani 1 1 d . . . . .
C135 C -0.7707(12) -0.6063(3) 0.0039(13) 0.052(3) Uani 1 1 d . . . . .
C151 C -1.1334(19) -0.6793(4) 0.4295(17) 0.086(5) Uani 1 1 d . . . . .
H151 H -1.2100 -0.6749 0.4787 0.103 Uiso 1 1 calc R . . . .
C12 C -0.7508(13) -0.8523(3) -0.1116(11) 0.053(3) Uani 1 1 d . . . . .
C47 C -0.5306(17) -0.9652(3) -0.1463(12) 0.066(4) Uani 1 1 d . . . . .
H47 H -0.6358 -0.9606 -0.1930 0.079 Uiso 1 1 calc R . . . .
C31 C -1.2789(17) -0.9634(4) -0.6788(16) 0.078(4) Uani 1 1 d . . . . .
H31 H -1.3015 -0.9825 -0.7108 0.094 Uiso 1 1 calc R . . . .
C13 C -0.7915(13) -0.8848(3) -0.1317(12) 0.055(3) Uani 1 1 d . . . . .
H13 H -0.8207 -0.8934 -0.0587 0.066 Uiso 1 1 calc R . . . .
O44 O -0.5504(14) -0.9082(2) 0.0297(11) 0.086(3) Uani 1 1 d . . . . .
C11 C -0.8807(13) -0.8327(3) -0.1298(11) 0.052(3) Uani 1 1 d . . . . .
C16 C -1.1844(13) -0.8204(3) -0.1856(15) 0.077(5) Uani 1 1 d . . . . .
H16G H -1.1706 -0.8049 -0.1265 0.115 Uiso 1 1 calc GR . . . .
H16H H -1.2907 -0.8291 -0.1895 0.115 Uiso 1 1 calc GR . . . .
H16I H -1.1722 -0.8119 -0.2610 0.115 Uiso 1 1 calc GR . . . .
C10 C -0.8536(14) -0.7999(3) -0.1287(13) 0.061(3) Uani 1 1 d . . . . .
H10 H -0.7366 -0.7961 -0.1155 0.074 Uiso 1 1 calc R . . . .
C15 C -1.0544(13) -0.8454(3) -0.1532(14) 0.066(4) Uani 1 1 d . . . . .
C117 C -0.2176(15) -0.6867(3) -0.1852(14) 0.070(4) Uani 1 1 d . . . . .
H11I H -0.1108 -0.6854 -0.1408 0.105 Uiso 1 1 calc GR . . . .
H11J H -0.2113 -0.6957 -0.2608 0.105 Uiso 1 1 calc GR . . . .
H11K H -0.2853 -0.6989 -0.1430 0.105 Uiso 1 1 calc GR . . . .
C48 C -0.4477(15) -0.9878(3) -0.2158(14) 0.064(4) Uani 1 1 d . . . . .
C110 C -0.5202(12) -0.6444(3) -0.3782(11) 0.054(3) Uani 1 1 d . . . . .
H110 H -0.6385 -0.6464 -0.3935 0.065 Uiso 1 1 calc R . . . .
C17 C -1.0964(18) -0.8619(3) -0.0519(17) 0.094(6) Uani 1 1 d . . . . .
H17A H -1.0204 -0.8781 -0.0322 0.141 Uiso 1 1 calc GR . . . .
H17B H -1.2037 -0.8701 -0.0709 0.141 Uiso 1 1 calc GR . . . .
H17C H -1.0928 -0.8484 0.0143 0.141 Uiso 1 1 calc GR . . . .
C106 C -0.8037(16) -0.5611(3) -0.2811(16) 0.078(5) Uani 1 1 d . . . . .
H10A H -0.7780 -0.5432 -0.3234 0.094 Uiso 1 1 calc R . . . .
H10B H -0.9207 -0.5633 -0.2932 0.094 Uiso 1 1 calc R . . . .
C119 C -0.4619(19) -0.5589(3) -0.3209(16) 0.084(5) Uani 1 1 d . . . . .
H11L H -0.5074 -0.5426 -0.2812 0.126 Uiso 1 1 calc GR . . . .
H11M H -0.4779 -0.5551 -0.4045 0.126 Uiso 1 1 calc GR . . . .
H11N H -0.3479 -0.5604 -0.2928 0.126 Uiso 1 1 calc GR . . . .
C133 C -0.1354(15) -0.5329(4) 0.1819(14) 0.075(4) Uani 1 1 d . . . . .
H133 H -0.0922 -0.5224 0.1231 0.090 Uiso 1 1 calc R . . . .
C58 C -0.8291(18) -0.9729(3) 0.1824(16) 0.080(5) Uani 1 1 d . . . . .
C20 C -0.9061(17) -0.8363(4) -0.6151(15) 0.087(5) Uani 1 1 d . . . . .
H20A H -0.9123 -0.8542 -0.6646 0.104 Uiso 1 1 calc R . . . .
H20B H -1.0137 -0.8289 -0.6073 0.104 Uiso 1 1 calc R . . . .
C159 C -0.2096(11) -0.7549(3) 0.2831(13) 0.064(4) Uani 1 1 d . . . . .
H15A H -0.2053 -0.7338 0.2633 0.096 Uiso 1 1 calc GR . . . .
H15B H -0.1078 -0.7643 0.2752 0.096 Uiso 1 1 calc GR . . . .
H15C H -0.2304 -0.7569 0.3631 0.096 Uiso 1 1 calc GR . . . .
C108 C -0.5462(12) -0.5888(3) -0.2958(12) 0.059(3) Uani 1 1 d . . . . .
C36 C -0.5959(13) -0.8761(4) -0.4231(14) 0.072(4) Uani 1 1 d . . . . .
C150 C -1.0006(18) -0.6979(4) 0.4727(15) 0.083(5) Uani 1 1 d . . . . .
H150 H -0.9865 -0.7051 0.5501 0.100 Uiso 1 1 calc R . . . .
C7 C -0.6918(16) -0.7878(3) -0.3595(16) 0.082(5) Uani 1 1 d . . . . .
H7 H -0.6242 -0.8009 -0.3038 0.099 Uiso 1 1 calc R . . . .
C1 C -1.0508(12) -0.8665(3) -0.2586(13) 0.065(4) Uani 1 1 d . . . . .
C158 C -0.3407(15) -0.7697(3) 0.2025(15) 0.073(4) Uani 1 1 d . . . . .
C28 C -1.2109(15) -0.9058(3) -0.5842(13) 0.066(4) Uani 1 1 d . . . . .
C3 C -0.8645(14) -0.8326(3) -0.3796(12) 0.062(3) Uani 1 1 d . . . . .
H3 H -0.7881 -0.8410 -0.3145 0.074 Uiso 1 1 calc R . . . .
C29 C -1.3134(18) -0.9098(4) -0.6885(14) 0.077(4) Uani 1 1 d . . . . .
H29 H -1.3595 -0.8932 -0.7306 0.092 Uiso 1 1 calc R . . . .
C33 C -1.1423(16) -0.9308(3) -0.5341(14) 0.070(4) Uani 1 1 d . . . . .
H33 H -1.0681 -0.9286 -0.4655 0.084 Uiso 1 1 calc R . . . .
C32 C -1.1735(17) -0.9592(3) -0.5764(15) 0.077(4) Uani 1 1 d . . . . .
H32 H -1.1235 -0.9757 -0.5361 0.092 Uiso 1 1 calc R . . . .
C4 C -0.7973(15) -0.8401(3) -0.4982(13) 0.070(4) Uani 1 1 d . . . . .
C45 C -0.4412(16) -0.9360(3) -0.1257(15) 0.073(4) Uani 1 1 d . . . . .
H45 H -0.4116 -0.9286 -0.2005 0.088 Uiso 1 1 calc R . . . .
C18 C -0.5821(15) -0.8439(3) -0.0750(16) 0.081(5) Uani 1 1 d . . . . .
H18A H -0.5381 -0.8557 -0.0074 0.121 Uiso 1 1 calc GR . . . .
H18B H -0.5757 -0.8228 -0.0549 0.121 Uiso 1 1 calc GR . . . .
H18C H -0.5211 -0.8477 -0.1386 0.121 Uiso 1 1 calc GR . . . .
C8 C -0.8681(17) -0.7974(3) -0.3626(14) 0.071(4) Uani 1 1 d . . . . .
C37 C -0.5539(19) -0.9072(3) -0.4343(15) 0.081(4) Uani 1 1 d . . . . .
H37A H -0.6415 -0.9197 -0.4169 0.122 Uiso 1 1 calc GR . . . .
H37B H -0.4579 -0.9117 -0.3798 0.122 Uiso 1 1 calc GR . . . .
H37C H -0.5339 -0.9110 -0.5135 0.122 Uiso 1 1 calc GR . . . .
C152 C -1.1528(17) -0.6679(4) 0.3218(17) 0.083(5) Uani 1 1 d . . . . .
H152 H -1.2403 -0.6555 0.2947 0.100 Uiso 1 1 calc R . . . .
C19 C -0.977(2) -0.7799(4) -0.4617(16) 0.092(5) Uani 1 1 d . . . . .
H19A H -1.0885 -0.7850 -0.4597 0.138 Uiso 1 1 calc GR . . . .
H19B H -0.9479 -0.7855 -0.5371 0.138 Uiso 1 1 calc GR . . . .
H19C H -0.9616 -0.7586 -0.4497 0.138 Uiso 1 1 calc GR . . . .
C129 C -0.2797(19) -0.5743(4) 0.2364(16) 0.084(5) Uani 1 1 d . . . . .
H129 H -0.3354 -0.5923 0.2164 0.101 Uiso 1 1 calc R . . . .
C6 C -0.6325(19) -0.7900(4) -0.4765(16) 0.086(5) Uani 1 1 d . . . . .
H6A H -0.6759 -0.7732 -0.5258 0.103 Uiso 1 1 calc R . . . .
H6B H -0.5153 -0.7883 -0.4646 0.103 Uiso 1 1 calc R . . . .
C53 C -0.4771(19) -0.9867(4) -0.3343(19) 0.090(5) Uani 1 1 d . . . . .
H53 H -0.5484 -0.9721 -0.3695 0.108 Uiso 1 1 calc R . . . .
C61 C -0.8710(18) -0.9401(3) 0.1815(16) 0.085(5) Uani 1 1 d . . . . .
H61A H -0.7782 -0.9288 0.2165 0.128 Uiso 1 1 calc GR . . . .
H61B H -0.9589 -0.9370 0.2258 0.128 Uiso 1 1 calc GR . . . .
H61C H -0.9028 -0.9336 0.1015 0.128 Uiso 1 1 calc GR . . . .
C107 C -0.7311(12) -0.5883(3) -0.3348(12) 0.060(3) Uani 1 1 d . . . . .
H107 H -0.7786 -0.6067 -0.3075 0.071 Uiso 1 1 calc R . . . .
C43 C -0.5479(17) -0.9135(3) -0.0783(18) 0.072(4) Uani 1 1 d . . . . .
C49 C -0.3440(19) -1.0095(3) -0.1706(17) 0.082(5) Uani 1 1 d . . . . .
H49 H -0.3191 -1.0109 -0.0888 0.099 Uiso 1 1 calc R . . . .
C160 C -0.3489(16) -0.8022(3) 0.2241(16) 0.079(4) Uani 1 1 d . . . . .
H16A H -0.3578 -0.8057 0.3058 0.119 Uiso 1 1 calc GR . . . .
H16B H -0.2523 -0.8118 0.2053 0.119 Uiso 1 1 calc GR . . . .
H16C H -0.4419 -0.8106 0.1754 0.119 Uiso 1 1 calc GR . . . .
C2 C -1.0305(14) -0.8493(3) -0.3806(16) 0.075(5) Uani 1 1 d . . . . .
H2 H -1.1193 -0.8348 -0.4000 0.091 Uiso 1 1 calc R . . . .
C130 C -0.2782(19) -0.5614(4) 0.3466(16) 0.085(5) Uani 1 1 d . . . . .
H130 H -0.3260 -0.5713 0.4046 0.102 Uiso 1 1 calc R . . . .
C30 C -1.347(2) -0.9386(4) -0.7299(18) 0.098(5) Uani 1 1 d . . . . .
H30 H -1.4222 -0.9409 -0.7979 0.118 Uiso 1 1 calc R . . . .
C5 C -0.6790(16) -0.8181(4) -0.5377(14) 0.082(5) Uani 1 1 d . . . . .
H5 H -0.5828 -0.8288 -0.5562 0.099 Uiso 1 1 calc R . . . .
C161 C -0.3337(15) -0.7636(3) 0.0737(15) 0.075(4) Uani 1 1 d . . . . .
H16D H -0.4345 -0.7694 0.0276 0.113 Uiso 1 1 calc GR . . . .
H16E H -0.2467 -0.7750 0.0489 0.113 Uiso 1 1 calc GR . . . .
H16F H -0.3155 -0.7424 0.0627 0.113 Uiso 1 1 calc GR . . . .
O90 O -0.901(2) -0.4583(5) 0.212(3) 0.107(9) Uani 0.5 1 d . . P . .
H90A H -0.8503 -0.4440 0.2508 0.161 Uiso 0.5 1 d G . P . .
H90B H -0.8843 -0.4748 0.2502 0.161 Uiso 0.5 1 d G . P . .
C104 C -0.6043(14) -0.5747(3) -0.0934(12) 0.059(3) Uani 1 1 d . . . . .
C131 C -0.207(2) -0.5344(5) 0.3685(16) 0.096(5) Uani 1 1 d . . . . .
H131 H -0.2092 -0.5256 0.4420 0.115 Uiso 1 1 calc R . . . .
C132 C -0.1335(17) -0.5200(4) 0.2916(18) 0.093(6) Uani 1 1 d . . . . .
H132 H -0.0819 -0.5016 0.3104 0.111 Uiso 1 1 calc R . . . .
C50 C -0.272(2) -1.0300(3) -0.239(2) 0.102(6) Uani 1 1 d . . . . .
H50 H -0.1992 -1.0445 -0.2040 0.122 Uiso 1 1 calc R . . . .
C52 C -0.405(2) -1.0070(4) -0.4103(17) 0.091(5) Uani 1 1 d . . . . .
H52 H -0.4234 -1.0052 -0.4922 0.109 Uiso 1 1 calc R . . . .
C51 C -0.310(2) -1.0283(4) -0.358(2) 0.102(6) Uani 1 1 d . . . . .
H51 H -0.2683 -1.0427 -0.4040 0.122 Uiso 1 1 calc R . . . .
C59 C -0.760(2) -0.9824(4) 0.3029(18) 0.107(6) Uani 1 1 d . . . . .
H59A H -0.7183 -1.0025 0.3006 0.160 Uiso 1 1 calc GR . . . .
H59B H -0.8431 -0.9818 0.3529 0.160 Uiso 1 1 calc GR . . . .
H59C H -0.6739 -0.9689 0.3336 0.160 Uiso 1 1 calc GR . . . .
C60 C -0.974(2) -0.9915(4) 0.127(2) 0.144(11) Uani 1 1 d . . . . .
H60A H -1.0051 -0.9856 0.0466 0.217 Uiso 1 1 calc GR . . . .
H60B H -1.0633 -0.9883 0.1705 0.217 Uiso 1 1 calc GR . . . .
H60C H -0.9457 -1.0126 0.1305 0.217 Uiso 1 1 calc GR . . . .
C123 C -0.9089(19) -0.5991(6) -0.507(2) 0.120(7) Uani 1 1 d . . . . .
H12C H -0.9288 -0.5947 -0.5897 0.180 Uiso 1 1 calc GR . . . .
H12D H -0.9926 -0.5901 -0.4685 0.180 Uiso 1 1 calc GR . . . .
H12E H -0.9089 -0.6206 -0.4952 0.180 Uiso 1 1 calc GR . . . .
C23A C -0.5091(18) -0.7511(5) -0.272(2) 0.127(8) Uani 1 1 d . . . . .
H23A H -0.4607 -0.7412 -0.3334 0.191 Uiso 1 1 calc GR . . . .
H23B H -0.4504 -0.7693 -0.2491 0.191 Uiso 1 1 calc GR . . . .
H23C H -0.5054 -0.7379 -0.2055 0.191 Uiso 1 1 calc GR . . . .
C138 C -0.541(2) -0.6542(5) -0.5808(16) 0.099(6) Uani 1 1 d . . . . .
H13D H -0.5094 -0.6684 -0.6366 0.148 Uiso 1 1 calc GR . . . .
H13E H -0.5167 -0.6341 -0.6038 0.148 Uiso 1 1 calc GR . . . .
H13F H -0.6559 -0.6559 -0.5792 0.148 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O125 C126 1.370(14) . ?
O125 C102 1.435(14) . ?
O142 C143 1.338(13) . ?
O142 C113 1.462(11) . ?
O144 C143 1.221(14) . ?
O146 H146 0.8400 . ?
O146 C145 1.423(13) . ?
O136 C135 1.190(15) . ?
O134 C135 1.385(13) . ?
O134 C104 1.452(16) . ?
O157 C155 1.338(15) . ?
O157 C158 1.505(14) . ?
O38 C38A 1.428(17) . ?
O38 C10 1.462(15) . ?
O122 H122 0.8400 . ?
O122 C101 1.465(12) . ?
O127 C126 1.200(15) . ?
O42 C13 1.511(14) . ?
O42 C43 1.325(18) . ?
O156 C155 1.229(14) . ?
O27 C26 1.227(15) . ?
O22 H22 0.8400 . ?
O22 C1 1.458(12) . ?
O138 C110 1.436(15) . ?
O138 C138 1.45(2) . ?
O34 C36 1.327(16) . ?
O34 C4 1.482(18) . ?
N54 H54 0.8800 . ?
N54 C55 1.359(16) . ?
N54 C47 1.468(17) . ?
O35 C36 1.243(17) . ?
O23 C7 1.415(18) . ?
O23 C23A 1.478(18) . ?
N154 H154 0.8800 . ?
N154 C155 1.379(15) . ?
N154 C147 1.460(15) . ?
O57 C55 1.384(18) . ?
O57 C58 1.517(16) . ?
O121 C105 1.493(15) . ?
O121 C120 1.487(17) . ?
O25 C26 1.393(16) . ?
O25 C2 1.430(17) . ?
O124 C109 1.239(14) . ?
C126 C128 1.566(19) . ?
C103 H103 1.0000 . ?
C103 C102 1.609(15) . ?
C103 C108 1.574(18) . ?
C103 C104 1.570(17) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C114 C101 1.573(14) . ?
C114 C113 1.537(15) . ?
C101 C102 1.569(16) . ?
C101 C115 1.528(16) . ?
C148 C153 1.406(18) . ?
C148 C147 1.502(16) . ?
C148 C149 1.406(18) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C137 C135 1.484(18) . ?
O24 C9 1.194(15) . ?
C112 C111 1.375(15) . ?
C112 C113 1.544(19) . ?
C112 C118 1.525(15) . ?
C145 H145 1.0000 . ?
C145 C143 1.544(16) . ?
C145 C147 1.560(19) . ?
C111 C115 1.544(15) . ?
C111 C110 1.532(18) . ?
C9 C10 1.58(2) . ?
C9 C8 1.58(2) . ?
C116 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 C115 1.581(15) . ?
O56 C55 1.205(17) . ?
C128 C133 1.362(19) . ?
C128 C129 1.36(2) . ?
C113 H113 1.0000 . ?
C102 H102 1.0000 . ?
C153 H153 0.9500 . ?
C153 C152 1.409(19) . ?
C105 H105 1.0000 . ?
C105 C106 1.47(2) . ?
C105 C104 1.577(17) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C26 C28 1.46(2) . ?
O21 C20 1.477(19) . ?
O21 C5 1.56(2) . ?
C109 C110 1.50(2) . ?
C109 C108 1.60(2) . ?
C147 H147 1.0000 . ?
O123 C107 1.428(16) . ?
O123 C123 1.42(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.518(18) . ?
C14 C1 1.551(18) . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
O46 H46 0.8400 . ?
O46 C45 1.434(18) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C104 1.500(18) . ?
C149 H149 0.9500 . ?
C149 C150 1.42(2) . ?
C115 C117 1.544(17) . ?
C151 H151 0.9500 . ?
C151 C150 1.44(2) . ?
C151 C152 1.35(2) . ?
C12 C13 1.521(17) . ?
C12 C11 1.408(16) . ?
C12 C18 1.485(17) . ?
C47 H47 1.0000 . ?
C47 C48 1.538(19) . ?
C47 C45 1.52(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(2) . ?
C31 C30 1.36(3) . ?
C13 H13 1.0000 . ?
O44 C43 1.29(2) . ?
C11 C10 1.496(17) . ?
C11 C15 1.572(16) . ?
C16 H16G 0.9800 . ?
C16 H16H 0.9800 . ?
C16 H16I 0.9800 . ?
C16 C15 1.587(18) . ?
C10 H10 1.0000 . ?
C15 C17 1.48(2) . ?
C15 C1 1.560(19) . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C48 C53 1.37(2) . ?
C48 C49 1.37(2) . ?
C110 H110 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C106 C107 1.55(2) . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 C108 1.576(18) . ?
C133 H133 0.9500 . ?
C133 C132 1.40(2) . ?
C58 C61 1.52(2) . ?
C58 C59 1.51(3) . ?
C58 C60 1.56(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C4 1.54(2) . ?
C159 H15A 0.9800 . ?
C159 H15B 0.9800 . ?
C159 H15C 0.9800 . ?
C159 C158 1.507(19) . ?
C108 C107 1.573(14) . ?
C36 C37 1.46(2) . ?
C150 H150 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.556(19) . ?
C7 C6 1.53(2) . ?
C1 C2 1.65(2) . ?
C158 C160 1.49(2) . ?
C158 C161 1.54(2) . ?
C28 C29 1.40(2) . ?
C28 C33 1.36(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.608(19) . ?
C3 C8 1.605(19) . ?
C3 C2 1.599(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.39(2) . ?
C32 H32 0.9500 . ?
C4 C5 1.53(2) . ?
C45 H45 1.0000 . ?
C45 C43 1.52(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 C19 1.58(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C152 H152 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C129 H129 0.9500 . ?
C129 C130 1.41(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.48(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.47(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C107 H107 1.0000 . ?
C49 H49 0.9500 . ?
C49 C50 1.42(2) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C2 H2 1.0000 . ?
C130 H130 0.9500 . ?
C130 C131 1.37(3) . ?
C30 H30 0.9500 . ?
C5 H5 1.0000 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
O90 H90A 0.8706 . ?
O90 H90B 0.8686 . ?
C131 H131 0.9500 . ?
C131 C132 1.33(3) . ?
C132 H132 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.38(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.34(3) . ?
C51 H51 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C126 O125 C102 118.5(9) . . ?
C143 O142 C113 117.0(8) . . ?
C145 O146 H146 109.5 . . ?
C135 O134 C104 116.3(10) . . ?
C155 O157 C158 121.2(9) . . ?
C38A O38 C10 112.7(9) . . ?
C101 O122 H122 109.5 . . ?
C43 O42 C13 119.0(11) . . ?
C1 O22 H22 109.5 . . ?
C110 O138 C138 112.0(11) . . ?
C36 O34 C4 119.7(11) . . ?
C55 N54 H54 120.8 . . ?
C55 N54 C47 118.4(12) . . ?
C47 N54 H54 120.8 . . ?
C7 O23 C23A 111.7(12) . . ?
C155 N154 H154 119.1 . . ?
C155 N154 C147 121.7(9) . . ?
C147 N154 H154 119.1 . . ?
C55 O57 C58 120.0(11) . . ?
C120 O121 C105 91.3(8) . . ?
C26 O25 C2 118.8(9) . . ?
O125 C126 C128 110.5(11) . . ?
O127 C126 O125 124.1(12) . . ?
O127 C126 C128 125.4(11) . . ?
C102 C103 H103 106.2 . . ?
C108 C103 H103 106.2 . . ?
C108 C103 C102 116.1(8) . . ?
C104 C103 H103 106.2 . . ?
C104 C103 C102 112.2(10) . . ?
C104 C103 C108 109.3(10) . . ?
H11A C114 H11B 107.4 . . ?
C101 C114 H11A 108.2 . . ?
C101 C114 H11B 108.2 . . ?
C113 C114 H11A 108.2 . . ?
C113 C114 H11B 108.2 . . ?
C113 C114 C101 116.3(10) . . ?
O122 C101 C114 104.3(9) . . ?
O122 C101 C102 104.8(8) . . ?
O122 C101 C115 109.5(8) . . ?
C102 C101 C114 112.1(8) . . ?
C115 C101 C114 111.8(9) . . ?
C115 C101 C102 113.7(9) . . ?
C153 C148 C147 122.4(12) . . ?
C149 C148 C153 115.6(11) . . ?
C149 C148 C147 122.0(11) . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C135 C137 H13A 109.5 . . ?
C135 C137 H13B 109.5 . . ?
C135 C137 H13C 109.5 . . ?
C111 C112 C113 115.9(10) . . ?
C111 C112 C118 126.5(12) . . ?
C118 C112 C113 117.7(9) . . ?
O146 C145 H145 109.0 . . ?
O146 C145 C143 110.9(10) . . ?
O146 C145 C147 110.8(10) . . ?
C143 C145 H145 109.0 . . ?
C143 C145 C147 108.1(10) . . ?
C147 C145 H145 109.0 . . ?
C112 C111 C115 121.6(12) . . ?
C112 C111 C110 117.2(10) . . ?
C110 C111 C115 120.5(9) . . ?
O24 C9 C10 117.8(13) . . ?
O24 C9 C8 121.7(13) . . ?
C10 C9 C8 118.9(10) . . ?
H11C C116 H11D 109.5 . . ?
H11C C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C115 C116 H11C 109.5 . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
O142 C143 C145 111.2(9) . . ?
O144 C143 O142 126.2(10) . . ?
O144 C143 C145 122.5(10) . . ?
C133 C128 C126 116.2(12) . . ?
C129 C128 C126 121.4(13) . . ?
C129 C128 C133 121.5(14) . . ?
O157 C155 N154 110.5(9) . . ?
O156 C155 O157 126.5(11) . . ?
O156 C155 N154 123.0(11) . . ?
O142 C113 C114 107.8(9) . . ?
O142 C113 C112 109.3(8) . . ?
O142 C113 H113 108.7 . . ?
C114 C113 C112 113.7(10) . . ?
C114 C113 H113 108.7 . . ?
C112 C113 H113 108.7 . . ?
O125 C102 C103 105.9(8) . . ?
O125 C102 C101 107.5(9) . . ?
O125 C102 H102 108.7 . . ?
C103 C102 H102 108.7 . . ?
C101 C102 C103 116.9(8) . . ?
C101 C102 H102 108.7 . . ?
C148 C153 H153 117.4 . . ?
C148 C153 C152 125.1(15) . . ?
C152 C153 H153 117.4 . . ?
O121 C105 H105 111.3 . . ?
O121 C105 C104 88.7(9) . . ?
C106 C105 O121 112.5(11) . . ?
C106 C105 H105 111.3 . . ?
C106 C105 C104 119.8(11) . . ?
C104 C105 H105 111.3 . . ?
O38 C38A H38A 109.5 . . ?
O38 C38A H38B 109.5 . . ?
O38 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O27 C26 O25 120.4(13) . . ?
O27 C26 C28 128.0(13) . . ?
O25 C26 C28 111.5(11) . . ?
C20 O21 C5 91.4(11) . . ?
O124 C109 C110 119.7(12) . . ?
O124 C109 C108 118.5(13) . . ?
C110 C109 C108 121.8(9) . . ?
N154 C147 C148 112.2(10) . . ?
N154 C147 C145 110.0(10) . . ?
N154 C147 H147 106.9 . . ?
C148 C147 C145 113.5(9) . . ?
C148 C147 H147 106.9 . . ?
C145 C147 H147 106.9 . . ?
C123 O123 C107 113.7(12) . . ?
H14A C14 H14B 107.4 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
C13 C14 C1 116.3(10) . . ?
C1 C14 H14A 108.2 . . ?
C1 C14 H14B 108.2 . . ?
C112 C118 H11F 109.5 . . ?
C112 C118 H11G 109.5 . . ?
C112 C118 H11H 109.5 . . ?
H11F C118 H11G 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C45 O46 H46 109.5 . . ?
O121 C120 H12A 113.3 . . ?
O121 C120 H12B 113.3 . . ?
O121 C120 C104 91.9(10) . . ?
H12A C120 H12B 110.6 . . ?
C104 C120 H12A 113.3 . . ?
C104 C120 H12B 113.3 . . ?
C148 C149 H149 119.1 . . ?
C148 C149 C150 121.7(13) . . ?
C150 C149 H149 119.1 . . ?
C101 C115 C111 105.6(8) . . ?
C101 C115 C116 112.0(10) . . ?
C101 C115 C117 113.5(11) . . ?
C111 C115 C116 113.9(11) . . ?
C111 C115 C117 107.2(10) . . ?
C117 C115 C116 104.7(9) . . ?
N54 C55 O57 107.6(13) . . ?
O56 C55 N54 126.5(15) . . ?
O56 C55 O57 125.9(12) . . ?
O136 C135 O134 126.1(11) . . ?
O136 C135 C137 126.3(11) . . ?
O134 C135 C137 107.6(12) . . ?
C150 C151 H151 118.9 . . ?
C152 C151 H151 118.9 . . ?
C152 C151 C150 122.2(15) . . ?
C11 C12 C13 115.4(10) . . ?
C11 C12 C18 126.0(11) . . ?
C18 C12 C13 118.6(10) . . ?
N54 C47 H47 107.0 . . ?
N54 C47 C48 112.1(11) . . ?
N54 C47 C45 109.7(12) . . ?
C48 C47 H47 107.0 . . ?
C45 C47 H47 107.0 . . ?
C45 C47 C48 113.6(11) . . ?
C32 C31 H31 121.9 . . ?
C30 C31 H31 121.9 . . ?
C30 C31 C32 116.3(16) . . ?
O42 C13 C14 105.5(10) . . ?
O42 C13 C12 109.5(9) . . ?
O42 C13 H13 108.8 . . ?
C14 C13 C12 115.2(10) . . ?
C14 C13 H13 108.8 . . ?
C12 C13 H13 108.8 . . ?
C12 C11 C10 120.2(10) . . ?
C12 C11 C15 119.5(10) . . ?
C10 C11 C15 120.2(10) . . ?
H16G C16 H16H 109.5 . . ?
H16G C16 H16I 109.5 . . ?
H16H C16 H16I 109.5 . . ?
C15 C16 H16G 109.5 . . ?
C15 C16 H16H 109.5 . . ?
C15 C16 H16I 109.5 . . ?
O38 C10 C9 109.0(10) . . ?
O38 C10 C11 111.3(10) . . ?
O38 C10 H10 108.6 . . ?
C9 C10 H10 108.5 . . ?
C11 C10 C9 110.8(11) . . ?
C11 C10 H10 108.6 . . ?
C11 C15 C16 112.7(10) . . ?
C17 C15 C11 112.0(12) . . ?
C17 C15 C16 107.9(11) . . ?
C17 C15 C1 111.0(11) . . ?
C1 C15 C11 103.6(9) . . ?
C1 C15 C16 109.8(12) . . ?
C115 C117 H11I 109.5 . . ?
C115 C117 H11J 109.5 . . ?
C115 C117 H11K 109.5 . . ?
H11I C117 H11J 109.5 . . ?
H11I C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C53 C48 C47 118.7(13) . . ?
C53 C48 C49 115.3(14) . . ?
C49 C48 C47 126.1(15) . . ?
O138 C110 C111 109.0(10) . . ?
O138 C110 C109 111.4(9) . . ?
O138 C110 H110 107.6 . . ?
C111 C110 H110 107.6 . . ?
C109 C110 C111 113.5(10) . . ?
C109 C110 H110 107.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C105 C106 H10A 108.4 . . ?
C105 C106 H10B 108.4 . . ?
C105 C106 C107 115.4(11) . . ?
H10A C106 H10B 107.5 . . ?
C107 C106 H10A 108.4 . . ?
C107 C106 H10B 108.4 . . ?
H11L C119 H11M 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C108 C119 H11L 109.5 . . ?
C108 C119 H11M 109.5 . . ?
C108 C119 H11N 109.5 . . ?
C128 C133 H133 119.9 . . ?
C128 C133 C132 120.1(16) . . ?
C132 C133 H133 119.9 . . ?
O57 C58 C61 110.8(11) . . ?
O57 C58 C60 109.1(12) . . ?
C61 C58 C60 110.7(15) . . ?
C59 C58 O57 101.7(13) . . ?
C59 C58 C61 110.1(15) . . ?
C59 C58 C60 114.2(16) . . ?
O21 C20 H20A 113.6 . . ?
O21 C20 H20B 113.6 . . ?
O21 C20 C4 90.4(11) . . ?
H20A C20 H20B 110.8 . . ?
C4 C20 H20A 113.6 . . ?
C4 C20 H20B 113.6 . . ?
H15A C159 H15B 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
C158 C159 H15A 109.5 . . ?
C158 C159 H15B 109.5 . . ?
C158 C159 H15C 109.5 . . ?
C103 C108 C109 115.1(10) . . ?
C103 C108 C119 114.6(11) . . ?
C119 C108 C109 103.9(10) . . ?
C107 C108 C103 105.4(9) . . ?
C107 C108 C109 104.3(11) . . ?
C107 C108 C119 113.4(11) . . ?
O34 C36 C37 109.5(13) . . ?
O35 C36 O34 123.9(14) . . ?
O35 C36 C37 126.6(13) . . ?
C149 C150 C151 117.9(16) . . ?
C149 C150 H150 121.1 . . ?
C151 C150 H150 121.1 . . ?
O23 C7 H7 108.1 . . ?
O23 C7 C8 108.0(11) . . ?
O23 C7 C6 110.6(11) . . ?
C8 C7 H7 108.1 . . ?
C6 C7 H7 108.1 . . ?
C6 C7 C8 113.8(14) . . ?
O22 C1 C14 105.7(10) . . ?
O22 C1 C15 110.4(10) . . ?
O22 C1 C2 103.2(10) . . ?
C14 C1 C15 111.3(11) . . ?
C14 C1 C2 111.4(10) . . ?
C15 C1 C2 114.2(11) . . ?
O157 C158 C159 108.5(11) . . ?
O157 C158 C161 109.4(11) . . ?
C159 C158 C161 113.5(12) . . ?
C160 C158 O157 101.7(10) . . ?
C160 C158 C159 112.3(13) . . ?
C160 C158 C161 110.6(13) . . ?
C29 C28 C26 118.1(14) . . ?
C33 C28 C26 125.8(14) . . ?
C33 C28 C29 116.1(14) . . ?
C4 C3 H3 107.6 . . ?
C8 C3 H3 107.6 . . ?
C8 C3 C4 109.3(10) . . ?
C2 C3 H3 107.6 . . ?
C2 C3 C4 108.6(11) . . ?
C2 C3 C8 115.8(10) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.2(16) . . ?
C30 C29 H29 120.4 . . ?
C28 C33 H33 117.8 . . ?
C28 C33 C32 124.4(15) . . ?
C32 C33 H33 117.8 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(15) . . ?
C33 C32 H32 120.1 . . ?
O34 C4 C20 109.8(12) . . ?
O34 C4 C3 107.1(11) . . ?
O34 C4 C5 112.7(11) . . ?
C20 C4 C3 119.7(11) . . ?
C5 C4 C20 89.9(11) . . ?
C5 C4 C3 117.0(12) . . ?
O46 C45 C47 110.6(11) . . ?
O46 C45 H45 109.5 . . ?
O46 C45 C43 108.6(14) . . ?
C47 C45 H45 109.5 . . ?
C43 C45 C47 109.0(11) . . ?
C43 C45 H45 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 C3 116.8(10) . . ?
C9 C8 C19 103.4(12) . . ?
C7 C8 C9 107.8(13) . . ?
C7 C8 C3 104.1(10) . . ?
C7 C8 C19 109.7(12) . . ?
C19 C8 C3 115.0(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C153 C152 H152 121.3 . . ?
C151 C152 C153 117.3(15) . . ?
C151 C152 H152 121.3 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C128 C129 H129 121.0 . . ?
C128 C129 C130 118.0(16) . . ?
C130 C129 H129 121.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 C7 112.7(13) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C48 C53 H53 118.1 . . ?
C48 C53 C52 123.7(18) . . ?
C52 C53 H53 118.1 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O123 C107 C106 111.7(11) . . ?
O123 C107 C108 107.9(10) . . ?
O123 C107 H107 109.2 . . ?
C106 C107 C108 109.6(11) . . ?
C106 C107 H107 109.2 . . ?
C108 C107 H107 109.2 . . ?
O42 C43 C45 111.5(16) . . ?
O44 C43 O42 123.1(13) . . ?
O44 C43 C45 125.2(14) . . ?
C48 C49 H49 118.1 . . ?
C48 C49 C50 123.8(19) . . ?
C50 C49 H49 118.1 . . ?
C158 C160 H16A 109.5 . . ?
C158 C160 H16B 109.5 . . ?
C158 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
O25 C2 C1 103.1(10) . . ?
O25 C2 C3 110.8(11) . . ?
O25 C2 H2 109.4 . . ?
C1 C2 H2 109.4 . . ?
C3 C2 C1 114.7(11) . . ?
C3 C2 H2 109.3 . . ?
C129 C130 H130 120.6 . . ?
C131 C130 C129 118.9(17) . . ?
C131 C130 H130 120.6 . . ?
C31 C30 C29 124.1(19) . . ?
C31 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?
O21 C5 H5 110.3 . . ?
C4 C5 O21 88.0(10) . . ?
C4 C5 H5 110.3 . . ?
C6 C5 O21 112.2(14) . . ?
C6 C5 C4 123.5(15) . . ?
C6 C5 H5 110.3 . . ?
C158 C161 H16D 109.5 . . ?
C158 C161 H16E 109.5 . . ?
C158 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
H90A O90 H90B 109.5 . . ?
O134 C104 C103 108.6(9) . . ?
O134 C104 C105 112.7(9) . . ?
O134 C104 C120 109.1(11) . . ?
C103 C104 C105 118.8(12) . . ?
C120 C104 C103 118.6(9) . . ?
C120 C104 C105 87.7(10) . . ?
C130 C131 H131 118.4 . . ?
C132 C131 C130 123.1(17) . . ?
C132 C131 H131 118.4 . . ?
C133 C132 H132 121.0 . . ?
C131 C132 C133 117.9(17) . . ?
C131 C132 H132 121.0 . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 118.0(19) . . ?
C51 C50 H50 121.0 . . ?
C53 C52 H52 121.8 . . ?
C51 C52 C53 116.4(19) . . ?
C51 C52 H52 121.8 . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 123(2) . . ?
C52 C51 H51 118.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O123 C123 H12C 109.5 . . ?
O123 C123 H12D 109.5 . . ?
O123 C123 H12E 109.5 . . ?
H12C C123 H12D 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
O23 C23A H23A 109.5 . . ?
O23 C23A H23B 109.5 . . ?
O23 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O138 C138 H13D 109.5 . . ?
O138 C138 H13E 109.5 . . ?
O138 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O146 H146 O38 0.84 2.18 2.877(12) 139.7 .
O122 H122 O136 0.84 2.18 2.893(10) 142.8 1_655
O46 H46 O90 0.84 2.17 2.91(3) 147.9 2_445

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O125 C126 C128 C133 -152.3(11) . . . . ?
O125 C126 C128 C129 17.1(16) . . . . ?
O146 C145 C143 O142 160.3(11) . . . . ?
O146 C145 C143 O144 -17.2(18) . . . . ?
O146 C145 C147 N154 59.3(11) . . . . ?
O146 C145 C147 C148 -67.3(12) . . . . ?
O122 C101 C102 O125 -52.2(9) . . . . ?
O122 C101 C102 C103 -171.0(8) . . . . ?
O122 C101 C115 C111 171.1(9) . . . . ?
O122 C101 C115 C116 -64.4(12) . . . . ?
O122 C101 C115 C117 53.9(11) . . . . ?
O127 C126 C128 C133 28.2(18) . . . . ?
O127 C126 C128 C129 -162.4(13) . . . . ?
O27 C26 C28 C29 26(2) . . . . ?
O27 C26 C28 C33 -151.0(15) . . . . ?
O22 C1 C2 O25 -54.3(11) . . . . ?
O22 C1 C2 C3 -174.8(10) . . . . ?
O34 C4 C5 O21 115.8(13) . . . . ?
O34 C4 C5 C6 -128.7(16) . . . . ?
N54 C47 C48 C53 148.5(13) . . . . ?
N54 C47 C48 C49 -32(2) . . . . ?
N54 C47 C45 O46 54.4(14) . . . . ?
N54 C47 C45 C43 -64.9(16) . . . . ?
O23 C7 C8 C9 -41.2(16) . . . . ?
O23 C7 C8 C3 -165.8(12) . . . . ?
O23 C7 C8 C19 70.7(17) . . . . ?
O23 C7 C6 C5 -167.0(13) . . . . ?
O121 C105 C106 C107 113.5(12) . . . . ?
O121 C105 C104 O134 114.2(10) . . . . ?
O121 C105 C104 C103 -117.2(11) . . . . ?
O121 C105 C104 C120 4.4(10) . . . . ?
O121 C120 C104 O134 -117.6(10) . . . . ?
O121 C120 C104 C103 117.3(12) . . . . ?
O121 C120 C104 C105 -4.4(9) . . . . ?
O25 C26 C28 C29 -155.9(12) . . . . ?
O25 C26 C28 C33 26.8(18) . . . . ?
O124 C109 C110 O138 -1.8(16) . . . . ?
O124 C109 C110 C111 121.7(12) . . . . ?
O124 C109 C108 C103 -133.4(12) . . . . ?
O124 C109 C108 C119 -7.3(16) . . . . ?
O124 C109 C108 C107 111.7(12) . . . . ?
C126 O125 C102 C103 -125.0(9) . . . . ?
C126 O125 C102 C101 109.3(10) . . . . ?
C126 C128 C133 C132 177.9(12) . . . . ?
C126 C128 C129 C130 -177.1(12) . . . . ?
C103 C108 C107 O123 -165.4(10) . . . . ?
C103 C108 C107 C106 72.8(13) . . . . ?
C114 C101 C102 O125 60.3(10) . . . . ?
C114 C101 C102 C103 -58.6(12) . . . . ?
C114 C101 C115 C111 56.1(12) . . . . ?
C114 C101 C115 C116 -179.4(10) . . . . ?
C114 C101 C115 C117 -61.1(11) . . . . ?
C101 C114 C113 O142 -149.1(9) . . . . ?
C101 C114 C113 C112 -27.8(12) . . . . ?
C148 C153 C152 C151 0(2) . . . . ?
C148 C149 C150 C151 4.0(19) . . . . ?
O24 C9 C10 O38 14.1(15) . . . . ?
O24 C9 C10 C11 136.9(11) . . . . ?
O24 C9 C8 C7 96.6(15) . . . . ?
O24 C9 C8 C3 -146.8(13) . . . . ?
O24 C9 C8 C19 -19.5(17) . . . . ?
C112 C111 C115 C101 -52.9(14) . . . . ?
C112 C111 C115 C116 -176.2(11) . . . . ?
C112 C111 C115 C117 68.5(14) . . . . ?
C112 C111 C110 O138 -116.2(11) . . . . ?
C112 C111 C110 C109 118.9(11) . . . . ?
C111 C112 C113 O142 156.1(10) . . . . ?
C111 C112 C113 C114 35.7(13) . . . . ?
C143 O142 C113 C114 -141.2(11) . . . . ?
C143 O142 C113 C112 94.8(12) . . . . ?
C143 C145 C147 N154 -62.4(11) . . . . ?
C143 C145 C147 C148 170.9(10) . . . . ?
C128 C133 C132 C131 -5(2) . . . . ?
C128 C129 C130 C131 5(2) . . . . ?
C155 O157 C158 C159 64.6(16) . . . . ?
C155 O157 C158 C160 -176.8(13) . . . . ?
C155 O157 C158 C161 -59.8(16) . . . . ?
C155 N154 C147 C148 -146.9(11) . . . . ?
C155 N154 C147 C145 85.7(13) . . . . ?
C113 O142 C143 O144 -7.8(19) . . . . ?
C113 O142 C143 C145 174.8(10) . . . . ?
C113 C114 C101 O122 -137.5(9) . . . . ?
C113 C114 C101 C102 109.7(10) . . . . ?
C113 C114 C101 C115 -19.3(13) . . . . ?
C113 C112 C111 C115 5.8(16) . . . . ?
C113 C112 C111 C110 -164.6(10) . . . . ?
C102 O125 C126 O127 0.3(17) . . . . ?
C102 O125 C126 C128 -179.3(9) . . . . ?
C102 C103 C108 C109 56.7(13) . . . . ?
C102 C103 C108 C119 -63.6(14) . . . . ?
C102 C103 C108 C107 171.0(10) . . . . ?
C102 C103 C104 O134 -71.7(11) . . . . ?
C102 C103 C104 C105 157.8(9) . . . . ?
C102 C103 C104 C120 53.5(15) . . . . ?
C102 C101 C115 C111 -72.2(10) . . . . ?
C102 C101 C115 C116 52.4(11) . . . . ?
C102 C101 C115 C117 170.7(8) . . . . ?
C153 C148 C147 N154 -158.4(12) . . . . ?
C153 C148 C147 C145 -32.9(17) . . . . ?
C153 C148 C149 C150 -3.4(18) . . . . ?
C105 O121 C120 C104 4.6(10) . . . . ?
C105 C106 C107 O123 -166.5(10) . . . . ?
C105 C106 C107 C108 -46.9(15) . . . . ?
C38A O38 C10 C9 -173.2(9) . . . . ?
C38A O38 C10 C11 64.3(13) . . . . ?
C26 O25 C2 C1 101.6(12) . . . . ?
C26 O25 C2 C3 -135.2(11) . . . . ?
C26 C28 C29 C30 -173.3(14) . . . . ?
C26 C28 C33 C32 174.1(13) . . . . ?
O21 C20 C4 O34 -118.8(12) . . . . ?
O21 C20 C4 C3 116.9(13) . . . . ?
O21 C20 C4 C5 -4.6(13) . . . . ?
C109 C108 C107 O123 -43.7(13) . . . . ?
C109 C108 C107 C106 -165.6(11) . . . . ?
C147 N154 C155 O157 -165.7(11) . . . . ?
C147 N154 C155 O156 14(2) . . . . ?
C147 C148 C153 C152 179.4(13) . . . . ?
C147 C148 C149 C150 178.6(12) . . . . ?
C147 C145 C143 O142 -78.1(12) . . . . ?
C147 C145 C143 O144 104.4(14) . . . . ?
C14 C1 C2 O25 58.7(11) . . . . ?
C14 C1 C2 C3 -61.8(14) . . . . ?
C118 C112 C111 C115 -175.9(11) . . . . ?
C118 C112 C111 C110 13.7(18) . . . . ?
C118 C112 C113 O142 -22.3(14) . . . . ?
C118 C112 C113 C114 -142.7(10) . . . . ?
O46 C45 C43 O42 157.4(11) . . . . ?
O46 C45 C43 O44 -27.1(19) . . . . ?
C120 O121 C105 C106 -126.4(11) . . . . ?
C120 O121 C105 C104 -4.4(10) . . . . ?
C149 C148 C153 C152 1(2) . . . . ?
C149 C148 C147 N154 19.4(16) . . . . ?
C149 C148 C147 C145 144.9(11) . . . . ?
C115 C101 C102 O125 -171.6(7) . . . . ?
C115 C101 C102 C103 69.5(11) . . . . ?
C115 C111 C110 O138 73.2(14) . . . . ?
C115 C111 C110 C109 -51.6(14) . . . . ?
C55 N54 C47 C48 -139.9(13) . . . . ?
C55 N54 C47 C45 92.9(14) . . . . ?
C55 O57 C58 C61 -59.2(18) . . . . ?
C55 O57 C58 C59 -176.1(13) . . . . ?
C55 O57 C58 C60 62.9(18) . . . . ?
C135 O134 C104 C103 -79.3(12) . . . . ?
C135 O134 C104 C105 54.4(13) . . . . ?
C135 O134 C104 C120 150.0(9) . . . . ?
C12 C11 C10 O38 -118.3(12) . . . . ?
C12 C11 C10 C9 120.2(12) . . . . ?
C12 C11 C15 C16 -173.5(12) . . . . ?
C12 C11 C15 C17 64.7(15) . . . . ?
C12 C11 C15 C1 -55.0(15) . . . . ?
C47 N54 C55 O57 -166.1(11) . . . . ?
C47 N54 C55 O56 15(2) . . . . ?
C47 C48 C53 C52 179.7(13) . . . . ?
C47 C48 C49 C50 179.4(14) . . . . ?
C47 C45 C43 O42 -82.0(14) . . . . ?
C47 C45 C43 O44 93.5(17) . . . . ?
C13 O42 C43 O44 -12.4(18) . . . . ?
C13 O42 C43 C45 163.2(10) . . . . ?
C13 C14 C1 O22 -141.6(12) . . . . ?
C13 C14 C1 C15 -21.7(15) . . . . ?
C13 C14 C1 C2 107.0(13) . . . . ?
C13 C12 C11 C10 -171.6(12) . . . . ?
C13 C12 C11 C15 7.5(17) . . . . ?
C11 C12 C13 O42 154.8(11) . . . . ?
C11 C12 C13 C14 36.1(16) . . . . ?
C11 C15 C1 O22 176.3(11) . . . . ?
C11 C15 C1 C14 59.2(13) . . . . ?
C11 C15 C1 C2 -68.0(12) . . . . ?
C16 C15 C1 O22 -63.2(14) . . . . ?
C16 C15 C1 C14 179.7(10) . . . . ?
C16 C15 C1 C2 52.5(12) . . . . ?
C10 C9 C8 C7 -68.6(14) . . . . ?
C10 C9 C8 C3 48.0(16) . . . . ?
C10 C9 C8 C19 175.3(11) . . . . ?
C10 C11 C15 C16 5.6(18) . . . . ?
C10 C11 C15 C17 -116.3(13) . . . . ?
C10 C11 C15 C1 124.1(12) . . . . ?
C15 C11 C10 O38 62.7(15) . . . . ?
C15 C11 C10 C9 -58.8(14) . . . . ?
C15 C1 C2 O25 -174.1(8) . . . . ?
C15 C1 C2 C3 65.3(13) . . . . ?
C48 C47 C45 O46 -71.9(16) . . . . ?
C48 C47 C45 C43 168.8(13) . . . . ?
C48 C53 C52 C51 3(2) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C110 C111 C115 C101 117.2(11) . . . . ?
C110 C111 C115 C116 -6.1(16) . . . . ?
C110 C111 C115 C117 -121.4(12) . . . . ?
C110 C109 C108 C103 47.9(14) . . . . ?
C110 C109 C108 C119 174.0(12) . . . . ?
C110 C109 C108 C107 -67.1(14) . . . . ?
C17 C15 C1 O22 55.9(15) . . . . ?
C17 C15 C1 C14 -61.1(13) . . . . ?
C17 C15 C1 C2 171.7(11) . . . . ?
C106 C105 C104 O134 -130.5(12) . . . . ?
C106 C105 C104 C103 -1.8(16) . . . . ?
C106 C105 C104 C120 119.7(12) . . . . ?
C119 C108 C107 O123 68.5(15) . . . . ?
C119 C108 C107 C106 -53.3(16) . . . . ?
C133 C128 C129 C130 -8(2) . . . . ?
C58 O57 C55 N54 178.4(11) . . . . ?
C58 O57 C55 O56 -3(2) . . . . ?
C20 O21 C5 C4 -4.6(12) . . . . ?
C20 O21 C5 C6 -130.1(14) . . . . ?
C20 C4 C5 O21 4.4(12) . . . . ?
C20 C4 C5 C6 119.9(16) . . . . ?
C108 C103 C102 O125 137.3(10) . . . . ?
C108 C103 C102 C101 -103.0(11) . . . . ?
C108 C103 C104 O134 158.0(9) . . . . ?
C108 C103 C104 C105 27.5(13) . . . . ?
C108 C103 C104 C120 -76.7(14) . . . . ?
C108 C109 C110 O138 177.0(10) . . . . ?
C108 C109 C110 C111 -59.5(13) . . . . ?
C36 O34 C4 C20 152.5(12) . . . . ?
C36 O34 C4 C3 -76.2(13) . . . . ?
C36 O34 C4 C5 54.0(16) . . . . ?
C150 C151 C152 C153 1(2) . . . . ?
C7 C6 C5 O21 113.0(16) . . . . ?
C7 C6 C5 C4 10(2) . . . . ?
C1 C14 C13 O42 -148.9(11) . . . . ?
C1 C14 C13 C12 -28.1(16) . . . . ?
C158 O157 C155 O156 -8(2) . . . . ?
C158 O157 C155 N154 171.9(11) . . . . ?
C28 C29 C30 C31 -4(2) . . . . ?
C28 C33 C32 C31 2(2) . . . . ?
C3 C4 C5 O21 -119.3(13) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C29 C28 C33 C32 -3(2) . . . . ?
C33 C28 C29 C30 4(2) . . . . ?
C32 C31 C30 C29 2(2) . . . . ?
C4 O34 C36 O35 4(2) . . . . ?
C4 O34 C36 C37 -175.3(12) . . . . ?
C4 C3 C8 C9 -178.1(11) . . . . ?
C4 C3 C8 C7 -59.5(15) . . . . ?
C4 C3 C8 C19 60.5(15) . . . . ?
C4 C3 C2 O25 18.4(16) . . . . ?
C4 C3 C2 C1 134.6(12) . . . . ?
C45 C47 C48 C53 -86.5(17) . . . . ?
C45 C47 C48 C49 93.4(17) . . . . ?
C18 C12 C13 O42 -25.5(17) . . . . ?
C18 C12 C13 C14 -144.1(13) . . . . ?
C18 C12 C11 C10 9(2) . . . . ?
C18 C12 C11 C15 -172.3(14) . . . . ?
C8 C9 C10 O38 179.9(10) . . . . ?
C8 C9 C10 C11 -57.3(13) . . . . ?
C8 C7 C6 C5 -45.2(19) . . . . ?
C8 C3 C4 O34 157.3(10) . . . . ?
C8 C3 C4 C20 -77.1(16) . . . . ?
C8 C3 C4 C5 29.7(17) . . . . ?
C8 C3 C2 O25 141.8(12) . . . . ?
C8 C3 C2 C1 -102.0(13) . . . . ?
C152 C151 C150 C149 -3(2) . . . . ?
C129 C128 C133 C132 8(2) . . . . ?
C129 C130 C131 C132 -2(3) . . . . ?
C6 C7 C8 C9 -164.4(12) . . . . ?
C6 C7 C8 C3 71.0(15) . . . . ?
C6 C7 C8 C19 -52.5(17) . . . . ?
C53 C48 C49 C50 -1(2) . . . . ?
C53 C52 C51 C50 -5(3) . . . . ?
C43 O42 C13 C14 -143.7(11) . . . . ?
C43 O42 C13 C12 91.8(13) . . . . ?
C49 C48 C53 C52 0(2) . . . . ?
C49 C50 C51 C52 4(3) . . . . ?
C2 O25 C26 O27 19.0(18) . . . . ?
C2 O25 C26 C28 -158.9(12) . . . . ?
C2 C3 C4 O34 -75.5(13) . . . . ?
C2 C3 C4 C20 50.2(17) . . . . ?
C2 C3 C4 C5 156.9(12) . . . . ?
C2 C3 C8 C9 58.8(17) . . . . ?
C2 C3 C8 C7 177.4(13) . . . . ?
C2 C3 C8 C19 -62.5(16) . . . . ?
C130 C131 C132 C133 2(3) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C5 O21 C20 C4 4.5(12) . . . . ?
C104 O134 C135 O136 7.3(15) . . . . ?
C104 O134 C135 C137 -173.2(9) . . . . ?
C104 C103 C102 O125 10.6(12) . . . . ?
C104 C103 C102 C101 130.4(10) . . . . ?
C104 C103 C108 C109 -175.1(9) . . . . ?
C104 C103 C108 C119 64.5(12) . . . . ?
C104 C103 C108 C107 -60.8(12) . . . . ?
C104 C105 C106 C107 11.4(17) . . . . ?
C123 O123 C107 C106 -84.7(16) . . . . ?
C123 O123 C107 C108 154.8(14) . . . . ?
C23A O23 C7 C8 160.1(15) . . . . ?
C23A O23 C7 C6 -74.7(19) . . . . ?
C138 O138 C110 C111 162.2(11) . . . . ?
C138 O138 C110 C109 -71.8(14) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 940084'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_940085_EtW
_audit_creation_date             2014-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'Cabazitaxel ethanol solvate hemihydrate'
_chemical_formula_moiety         'C45 H57 N O14, C2 H5 O, 0.5(H2 O)'
_chemical_formula_sum            'C47 H63 N O15.50'
_chemical_formula_weight         889.98
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.542(2)
_cell_length_b                   8.6716(16)
_cell_length_c                   42.090(8)
_cell_angle_alpha                90
_cell_angle_beta                 89.987(2)
_cell_angle_gamma                90
_cell_volume                     4577.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      24.858
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0697 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8349.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.863
_diffrn_reflns_theta_min         0.938
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.735
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                14383
_reflns_number_total             15163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 5441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.35(17)
_refine_ls_extinction_coef       0.073(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1281
_refine_ls_number_reflns         15163
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0622P)²+2.9619P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O22-H22
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C81) = Uanis(C81A)
Uanis(O93) = Uanis(O93A)
Uanis(C91A) = Uanis(C91)
Uanis(O39) = Uanis(O38)
Uanis(C39) = Uanis(C38)
Uanis(O83) = Uanis(O83A)
Uanis(C13A) = Uanis(C139)
4. Others
 Sof(H10A)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(O38)=1-FVAR(1)
 Sof(H10)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(O39)=FVAR(1)
 Sof(C13A)=Sof(H13G)=Sof(H13H)=Sof(H13I)=1-FVAR(2)
 Sof(C139)=Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(2)
 Sof(C81)=Sof(H81A)=Sof(H81B)=1-FVAR(3)
 Sof(H80)=Sof(O83A)=Sof(H83A)=0.5*(1-FVAR(4))
 Sof(H80A)=Sof(O83)=Sof(H83)=0.5*FVAR(4)
 Sof(C81A)=Sof(H81C)=Sof(H81D)=FVAR(3)
 Sof(C91)=Sof(H91A)=Sof(H91B)=1-FVAR(4)
 Sof(H90)=Sof(O93)=Sof(H92E)=0.5*(1-FVAR(5))
 Sof(H90A)=Sof(O93A)=Sof(H93A)=0.5*FVAR(5)
 Sof(C91A)=Sof(H91C)=Sof(H91D)=FVAR(4)
 Sof(H7A)=Sof(O23B)=1-FVAR(5)
 Sof(H7B)=Sof(O23A)=FVAR(5)
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(6)
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(6)
 Sof(H110)=Sof(O13A)=1-FVAR(7)
 Sof(H11A)=Sof(O138)=FVAR(7)
 Sof(H107)=Sof(O12A)=1-FVAR(8)
 Sof(H10D)=Sof(O123)=FVAR(8)
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(H12E)=1-FVAR(9)
 Sof(C123)=Sof(H12F)=Sof(H12G)=Sof(H12H)=FVAR(9)
 Fixed Sof: O80(0.5) O90(0.5) H92A(0.5) H92B(0.5) H92C(0.5) H92D(0.5)
 O100(0.5) H10E(0.5) H10F(0.5) O101(0.5) H10G(0.5) H10H(0.5)
5.a Free rotating group:
 O100(H10E,H10F), O101(H10G,H10H)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7B), C7(H7A), C10(H10), C10(H10A), C13(H13),
 C45(H45), C47(H47), C102(H102), C103(H103), C105(H105), C107(H107), C107(H10D),
  C110(H11A), C110(H110), C113(H113), C145(H145), C147(H147)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C20(H20A,H20B), C106(H10B,H10C), C114(H11B,H11C),
  C120(H12A,H12B), C81(H81A,H81B), C82(H82A,H82B), C81A(H81C,H81D), C92(H92A,
 H92B), C92(H92C,H92D), C91(H91A,H91B), C91A(H91C,H91D)
5.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), N54(H54), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C149(H149), C150(H150), C151(H151), C152(H152),
 C153(H153), N154(H154)
5.e Tetrahedral OH refined with riding coordinates:
 O80(H80), O80(H80A), O83A(H83A), O83(H83), O90(H90), O90(H90A), O93(H92E),
 O93A(H93A)
5.f Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C23A(H23A,H23B,H23C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C38(H38A,H38B,H38C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C116(H11D,H11E,H11F), C117(H11G,H11H,H11I), C118(H11J,H11K,H11L),
 C119(H11M,H11N,H11O), C12A(H12C,H12D,H12E), C137(H13A,H13B,H13C), C139(H13D,
 H13E,H13F), C13A(H13G,H13H,H13I), C159(H15A,H15B,H15C), C160(H16D,H16E,H16F),
 C161(H16G,H16H,H16I), C23B(H23D,H23E,H23F), C123(H12F,H12G,H12H)
5.g Idealised tetrahedral OH refined as rotating group:
 O22(H22), O46(H46), O122(H122), O146(H146)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2170(3) 0.8403(5) 0.63708(9) 0.0282(8) Uani 1 1 d . . . . .
C2 C 0.1032(3) 0.7786(5) 0.62767(8) 0.0250(7) Uani 1 1 d . . . . .
H2 H 0.0484 0.8574 0.6335 0.030 Uiso 1 1 calc R . . . .
C3 C 0.0684(3) 0.6185(5) 0.64089(8) 0.0267(8) Uani 1 1 d . . . . .
H3 H 0.1352 0.5678 0.6485 0.032 Uiso 1 1 calc R . . . .
C4 C 0.0250(3) 0.5140(5) 0.61403(9) 0.0290(8) Uani 1 1 d . . . . .
C5 C -0.0514(3) 0.3791(6) 0.62220(12) 0.0461(12) Uani 1 1 d . . . . .
H5 H -0.0286 0.2823 0.6112 0.055 Uiso 1 1 calc R . . . .
C6 C -0.0791(4) 0.3472(8) 0.65655(15) 0.0640(17) Uani 1 1 d . . . . .
H6A H -0.0639 0.2375 0.6612 0.077 Uiso 1 1 calc R . . . .
H6B H -0.1566 0.3637 0.6596 0.077 Uiso 1 1 calc R . . . .
C7 C -0.0183(4) 0.4480(8) 0.68046(12) 0.0561(15) Uani 1 1 d . . . . .
H7B H 0.0554 0.4057 0.6828 0.067 Uiso 0.29(11) 1 calc R . P A 10
H7A H 0.0555 0.4058 0.6828 0.067 Uiso 0.71(11) 1 calc R . P A 9
C8 C -0.0100(3) 0.6185(6) 0.67010(9) 0.0397(11) Uani 1 1 d . . . . .
C9 C 0.0282(4) 0.7031(8) 0.70057(10) 0.0558(15) Uani 1 1 d . . . . .
C10 C 0.1420(4) 0.6773(8) 0.71358(9) 0.0532(14) Uani 1 1 d . . . . .
H10 H 0.1483 0.5628 0.7156 0.064 Uiso 0.329(9) 1 calc R . P B 1
H10A H 0.1508 0.5667 0.7198 0.064 Uiso 0.671(9) 1 calc R . P B 2
C11 C 0.2272(3) 0.7205(6) 0.68992(9) 0.0389(10) Uani 1 1 d . . . . .
C12 C 0.3012(3) 0.6158(6) 0.68140(9) 0.0355(9) Uani 1 1 d . . . . .
C13 C 0.3699(3) 0.6546(5) 0.65283(9) 0.0303(8) Uani 1 1 d . . . . .
H13 H 0.4260 0.7304 0.6592 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3025(3) 0.7232(5) 0.62613(9) 0.0275(8) Uani 1 1 d . . . . .
H14A H 0.2666 0.6380 0.6147 0.033 Uiso 1 1 calc R . . . .
H14B H 0.3506 0.7751 0.6108 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2248(3) 0.8764(6) 0.67320(10) 0.0407(11) Uani 1 1 d . . . . .
C16 C 0.1331(4) 0.9869(7) 0.68332(12) 0.0554(15) Uani 1 1 d . . . . .
H16A H 0.1463 1.0900 0.6746 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.1300 0.9927 0.7066 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.0651 0.9476 0.6752 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.3272(4) 0.9699(7) 0.68107(15) 0.0596(15) Uani 1 1 d . . . . .
H17A H 0.3901 0.9115 0.6743 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.3309 0.9882 0.7040 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.3252 1.0690 0.6699 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.3184(4) 0.4603(7) 0.69643(11) 0.0518(13) Uani 1 1 d . . . . .
H18A H 0.2796 0.4551 0.7166 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.3947 0.4449 0.7004 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.2923 0.3796 0.6821 0.078 Uiso 1 1 calc GR . . . .
C19 C -0.1209(3) 0.6858(8) 0.66229(11) 0.0529(14) Uani 1 1 d . . . . .
H19A H -0.1134 0.7939 0.6559 0.079 Uiso 1 1 calc GR . . . .
H19B H -0.1666 0.6792 0.6811 0.079 Uiso 1 1 calc GR . . . .
H19C H -0.1530 0.6269 0.6449 0.079 Uiso 1 1 calc GR . . . .
C20 C -0.0657(3) 0.5749(5) 0.59299(10) 0.0324(9) Uani 1 1 d . . . . .
H20A H -0.0888 0.6805 0.5986 0.039 Uiso 1 1 calc R . . . .
H20B H -0.0503 0.5673 0.5700 0.039 Uiso 1 1 calc R . . . .
C23A C -0.0527(16) 0.284(6) 0.7242(9) 0.133(12) Uani 0.81(8) 1 d . . P A 10
H23A H -0.0925 0.1938 0.7166 0.200 Uiso 0.81(8) 1 calc GR . P A 10
H23B H -0.0731 0.3060 0.7462 0.200 Uiso 0.81(8) 1 calc GR . P A 10
H23C H 0.0239 0.2621 0.7232 0.200 Uiso 0.81(8) 1 calc GR . P A 10
C26 C 0.0683(3) 0.8800(5) 0.57557(9) 0.0324(9) Uani 1 1 d . . . . .
C28 C 0.0849(4) 0.8476(6) 0.54134(10) 0.0414(10) Uani 1 1 d . . . . .
C29 C 0.0188(5) 0.9218(7) 0.51954(12) 0.0579(14) Uani 1 1 d . . . . .
H29 H -0.0329 0.9935 0.5269 0.069 Uiso 1 1 calc R . . . .
C30 C 0.0272(6) 0.8931(9) 0.48771(14) 0.0737(19) Uani 1 1 d . . . . .
H30 H -0.0205 0.9399 0.4731 0.088 Uiso 1 1 calc R . . . .
C31 C 0.1058(7) 0.7951(10) 0.47736(13) 0.086(2) Uani 1 1 d . . . . .
H31 H 0.1147 0.7789 0.4552 0.103 Uiso 1 1 calc R . . . .
C32 C 0.1722(7) 0.7198(10) 0.49834(14) 0.087(2) Uani 1 1 d . . . . .
H32 H 0.2249 0.6505 0.4906 0.104 Uiso 1 1 calc R . . . .
C33 C 0.1618(5) 0.7456(7) 0.53106(12) 0.0594(14) Uani 1 1 d . . . . .
H33 H 0.2067 0.6940 0.5458 0.071 Uiso 1 1 calc R . . . .
C35 C 0.1719(3) 0.3441(5) 0.60371(10) 0.0352(9) Uani 1 1 d . . . . .
C37 C 0.2513(4) 0.2985(6) 0.57905(12) 0.0484(11) Uani 1 1 d . . . . .
H37A H 0.2138 0.2664 0.5597 0.073 Uiso 1 1 calc GR . . . .
H37B H 0.2946 0.2127 0.5870 0.073 Uiso 1 1 calc GR . . . .
H37C H 0.2976 0.3865 0.5742 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.1297(8) 0.6994(16) 0.76931(17) 0.077(3) Uani 0.671(9) 1 d . . P B 1
H39A H 0.1437 0.7926 0.7818 0.115 Uiso 0.671(9) 1 calc GR . P B 1
H39B H 0.1855 0.6230 0.7735 0.115 Uiso 0.671(9) 1 calc GR . P B 1
H39C H 0.0602 0.6567 0.7753 0.115 Uiso 0.671(9) 1 calc GR . P B 1
C38 C 0.2021(17) 0.671(3) 0.7640(4) 0.077(3) Uani 0.329(9) 1 d . . P B 2
H38A H 0.2005 0.7184 0.7851 0.115 Uiso 0.329(9) 1 calc GR . P B 2
H38B H 0.2750 0.6381 0.7591 0.115 Uiso 0.329(9) 1 calc GR . P B 2
H38C H 0.1545 0.5817 0.7636 0.115 Uiso 0.329(9) 1 calc GR . P B 2
C43 C 0.5222(3) 0.4942(5) 0.64997(9) 0.0300(8) Uani 1 1 d . . . . .
C45 C 0.5602(3) 0.3337(5) 0.64182(9) 0.0310(9) Uani 1 1 d . . . . .
H45 H 0.5110 0.2574 0.6519 0.037 Uiso 1 1 calc R . . . .
C47 C 0.5627(3) 0.3030(5) 0.60566(9) 0.0281(8) Uani 1 1 d . . . . .
H47 H 0.4879 0.3060 0.5974 0.034 Uiso 1 1 calc R . . . .
C48 C 0.6060(3) 0.1413(5) 0.60129(9) 0.0289(8) Uani 1 1 d . . . . .
C49 C 0.7146(3) 0.1129(5) 0.59753(10) 0.0337(9) Uani 1 1 d . . . . .
H49 H 0.7621 0.1969 0.5943 0.040 Uiso 1 1 calc R . . . .
C50 C 0.7544(3) -0.0365(5) 0.59839(11) 0.0379(10) Uani 1 1 d . . . . .
H50 H 0.8287 -0.0538 0.5959 0.045 Uiso 1 1 calc R . . . .
C51 C 0.6870(3) -0.1593(5) 0.60276(11) 0.0378(9) Uani 1 1 d . . . . .
H51 H 0.7144 -0.2613 0.6039 0.045 Uiso 1 1 calc R . . . .
C52 C 0.5781(3) -0.1328(6) 0.60557(11) 0.0405(10) Uani 1 1 d . . . . .
H52 H 0.5308 -0.2175 0.6080 0.049 Uiso 1 1 calc R . . . .
C53 C 0.5381(3) 0.0150(5) 0.60482(10) 0.0360(9) Uani 1 1 d . . . . .
H53 H 0.4634 0.0311 0.6067 0.043 Uiso 1 1 calc R . . . .
C55 C 0.5916(3) 0.4807(5) 0.56167(9) 0.0311(8) Uani 1 1 d . . . . .
C58 C 0.6560(4) 0.6584(6) 0.51972(10) 0.0490(12) Uani 1 1 d . . . . .
C59 C 0.5683(6) 0.7726(10) 0.52333(17) 0.085(2) Uani 1 1 d . . . . .
H59A H 0.5782 0.8304 0.5431 0.127 Uiso 1 1 calc GR . . . .
H59B H 0.4997 0.7186 0.5239 0.127 Uiso 1 1 calc GR . . . .
H59C H 0.5693 0.8442 0.5053 0.127 Uiso 1 1 calc GR . . . .
C60 C 0.7622(5) 0.7416(8) 0.51700(14) 0.0625(15) Uani 1 1 d . . . . .
H60A H 0.7617 0.8078 0.4981 0.094 Uiso 1 1 calc GR . . . .
H60B H 0.8198 0.6657 0.5151 0.094 Uiso 1 1 calc GR . . . .
H60C H 0.7736 0.8050 0.5360 0.094 Uiso 1 1 calc GR . . . .
C61 C 0.6426(6) 0.5486(8) 0.49193(12) 0.0728(19) Uani 1 1 d . . . . .
H61A H 0.5787 0.4855 0.4952 0.109 Uiso 1 1 calc GR . . . .
H61B H 0.7053 0.4815 0.4904 0.109 Uiso 1 1 calc GR . . . .
H61C H 0.6351 0.6079 0.4722 0.109 Uiso 1 1 calc GR . . . .
O21 O -0.1379(2) 0.4559(4) 0.60432(8) 0.0458(8) Uani 1 1 d . . . . .
O22 O 0.2366(2) 0.9752(3) 0.61887(7) 0.0370(7) Uani 1 1 d D . . . .
H22 H 0.2365 0.9527 0.5995 0.056 Uiso 1 1 calc DGR . . . .
O23A O -0.075(3) 0.406(5) 0.7058(10) 0.042(7) Uani 0.29(11) 1 d . . P A 10
O24 O -0.0342(3) 0.7798(7) 0.71580(9) 0.0862(17) Uani 1 1 d . . . . .
O25 O 0.10810(19) 0.7651(3) 0.59346(6) 0.0259(5) Uani 1 1 d . . . . .
O27 O 0.0219(2) 0.9916(4) 0.58564(7) 0.0405(7) Uani 1 1 d . . . . .
O34 O 0.1115(2) 0.4625(3) 0.59368(6) 0.0305(6) Uani 1 1 d . . . . .
O36 O 0.1618(2) 0.2861(4) 0.62957(8) 0.0414(7) Uani 1 1 d . . . . .
O39 O 0.1293(12) 0.728(2) 0.7442(3) 0.0486(16) Uani 0.329(9) 1 d . . P B 1
O38 O 0.1686(5) 0.7788(9) 0.74137(13) 0.0486(16) Uani 0.671(9) 1 d . . P B 2
O42 O 0.4201(2) 0.5169(3) 0.64074(6) 0.0315(6) Uani 1 1 d . . . . .
O44 O 0.5745(2) 0.5882(4) 0.66397(8) 0.0439(8) Uani 1 1 d . . . . .
O46 O 0.6625(2) 0.3150(4) 0.65499(7) 0.0425(8) Uani 1 1 d . . . . .
H46 H 0.6705 0.2231 0.6608 0.064 Uiso 1 1 calc GR . . . .
O56 O 0.5053(3) 0.4581(5) 0.54986(8) 0.0556(10) Uani 1 1 d . . . . .
O57 O 0.6699(2) 0.5691(3) 0.54926(7) 0.0365(7) Uani 1 1 d . . . . .
N54 N 0.6242(2) 0.4217(4) 0.58968(7) 0.0281(7) Uani 1 1 d . . . . .
H54 H 0.6835 0.4557 0.5984 0.034 Uiso 1 1 calc R . . . .
C101 C -0.2825(3) 0.3028(4) 0.86290(9) 0.0269(8) Uani 1 1 d . . . . .
C102 C -0.3962(3) 0.3647(4) 0.87231(8) 0.0225(7) Uani 1 1 d . . . . .
H102 H -0.4511 0.2859 0.8665 0.027 Uiso 1 1 calc R . . . .
C103 C -0.4311(3) 0.5248(5) 0.85908(8) 0.0256(8) Uani 1 1 d . . . . .
H103 H -0.3643 0.5758 0.8515 0.031 Uiso 1 1 calc R . . . .
C104 C -0.4751(3) 0.6290(5) 0.88581(9) 0.0277(8) Uani 1 1 d . . . . .
C105 C -0.5508(3) 0.7641(6) 0.87768(12) 0.0426(11) Uani 1 1 d . . . . .
H105 H -0.5277 0.8609 0.8886 0.051 Uiso 1 1 calc R . . . .
C106 C -0.5782(4) 0.7952(7) 0.84332(14) 0.0592(16) Uani 1 1 d . . . . .
H10B H -0.5634 0.9050 0.8386 0.071 Uiso 1 1 calc R . . . .
H10C H -0.6556 0.7781 0.8403 0.071 Uiso 1 1 calc R . . . .
C107 C -0.5179(3) 0.6961(7) 0.81961(11) 0.0518(14) Uani 1 1 d . . . . .
H107 H -0.4443 0.7388 0.8171 0.062 Uiso 0.61(12) 1 calc R . P C 11
H10D H -0.4438 0.7380 0.8180 0.062 Uiso 0.39(12) 1 calc R . P C 12
C108 C -0.5093(3) 0.5252(6) 0.82988(9) 0.0384(10) Uani 1 1 d . . . . .
C109 C -0.4714(4) 0.4397(8) 0.79931(10) 0.0536(14) Uani 1 1 d . . . . .
C110 C -0.3571(4) 0.4649(7) 0.78658(9) 0.0487(13) Uani 1 1 d . . . . .
H11A H -0.3507 0.5795 0.7848 0.058 Uiso 0.31(9) 1 calc R . P D 4
H110 H -0.3480 0.5754 0.7803 0.058 Uiso 0.69(9) 1 calc R . P D 3
C111 C -0.2724(3) 0.4219(6) 0.81001(9) 0.0354(9) Uani 1 1 d . . . . .
C112 C -0.1981(3) 0.5268(5) 0.81868(9) 0.0336(9) Uani 1 1 d . . . . .
C113 C -0.1296(3) 0.4879(5) 0.84710(9) 0.0293(8) Uani 1 1 d . . . . .
H113 H -0.0735 0.4120 0.8407 0.035 Uiso 1 1 calc R . . . .
C114 C -0.1971(3) 0.4198(5) 0.87382(8) 0.0257(7) Uani 1 1 d . . . . .
H11B H -0.2332 0.5053 0.8851 0.031 Uiso 1 1 calc R . . . .
H11C H -0.1492 0.3682 0.8892 0.031 Uiso 1 1 calc R . . . .
C115 C -0.2751(3) 0.2657(5) 0.82684(10) 0.0377(10) Uani 1 1 d . . . . .
C116 C -0.3660(4) 0.1558(7) 0.81671(11) 0.0510(13) Uani 1 1 d . . . . .
H11D H -0.3521 0.0523 0.8251 0.077 Uiso 1 1 calc GR . . . .
H11E H -0.3697 0.1514 0.7935 0.077 Uiso 1 1 calc GR . . . .
H11F H -0.4339 0.1939 0.8251 0.077 Uiso 1 1 calc GR . . . .
C117 C -0.1729(4) 0.1726(7) 0.81890(14) 0.0556(14) Uani 1 1 d . . . . .
H11G H -0.1099 0.2332 0.8247 0.083 Uiso 1 1 calc GR . . . .
H11H H -0.1712 0.1500 0.7961 0.083 Uiso 1 1 calc GR . . . .
H11I H -0.1731 0.0757 0.8309 0.083 Uiso 1 1 calc GR . . . .
C118 C -0.1810(4) 0.6819(7) 0.80336(11) 0.0500(13) Uani 1 1 d . . . . .
H11J H -0.2206 0.6865 0.7833 0.075 Uiso 1 1 calc GR . . . .
H11K H -0.1048 0.6967 0.7991 0.075 Uiso 1 1 calc GR . . . .
H11L H -0.2064 0.7632 0.8176 0.075 Uiso 1 1 calc GR . . . .
C119 C -0.6200(3) 0.4568(7) 0.83756(11) 0.0490(13) Uani 1 1 d . . . . .
H11M H -0.6125 0.3474 0.8429 0.073 Uiso 1 1 calc GR . . . .
H11N H -0.6667 0.4675 0.8190 0.073 Uiso 1 1 calc GR . . . .
H11O H -0.6513 0.5121 0.8556 0.073 Uiso 1 1 calc GR . . . .
C120 C -0.5656(3) 0.5684(5) 0.90710(9) 0.0301(8) Uani 1 1 d . . . . .
H12A H -0.5887 0.4626 0.9016 0.036 Uiso 1 1 calc R . . . .
H12B H -0.5498 0.5768 0.9301 0.036 Uiso 1 1 calc R . . . .
C12A C -0.560(2) 0.796(5) 0.7672(7) 0.046(10) Uani 0.30(8) 1 d . . P C 11
H12C H -0.6137 0.7867 0.7505 0.070 Uiso 0.30(8) 1 calc GR . P C 11
H12D H -0.4887 0.7995 0.7575 0.070 Uiso 0.30(8) 1 calc GR . P C 11
H12E H -0.5720 0.8906 0.7794 0.070 Uiso 0.30(8) 1 calc GR . P C 11
C126 C -0.4312(3) 0.2632(5) 0.92456(9) 0.0300(8) Uani 1 1 d . . . . .
C128 C -0.4148(4) 0.2963(6) 0.95866(10) 0.0395(10) Uani 1 1 d . . . . .
C129 C -0.4808(4) 0.2220(7) 0.98064(12) 0.0555(14) Uani 1 1 d . . . . .
H129 H -0.5323 0.1500 0.9733 0.067 Uiso 1 1 calc R . . . .
C130 C -0.4728(6) 0.2508(9) 1.01226(13) 0.0687(18) Uani 1 1 d . . . . .
H130 H -0.5205 0.2040 1.0269 0.082 Uiso 1 1 calc R . . . .
C131 C -0.3937(7) 0.3496(10) 1.02262(13) 0.081(2) Uani 1 1 d . . . . .
H131 H -0.3847 0.3659 1.0448 0.098 Uiso 1 1 calc R . . . .
C132 C -0.3277(7) 0.4250(9) 1.00157(14) 0.083(2) Uani 1 1 d . . . . .
H132 H -0.2752 0.4948 1.0092 0.100 Uiso 1 1 calc R . . . .
C133 C -0.3382(5) 0.3986(7) 0.96897(12) 0.0572(14) Uani 1 1 d . . . . .
H133 H -0.2933 0.4501 0.9542 0.069 Uiso 1 1 calc R . . . .
C135 C -0.3274(3) 0.7993(5) 0.89623(10) 0.0339(9) Uani 1 1 d . . . . .
C137 C -0.2484(4) 0.8448(6) 0.92083(11) 0.0454(11) Uani 1 1 d . . . . .
H13A H -0.2859 0.8816 0.9398 0.068 Uiso 1 1 calc GR . . . .
H13B H -0.2028 0.9272 0.9125 0.068 Uiso 1 1 calc GR . . . .
H13C H -0.2043 0.7555 0.9264 0.068 Uiso 1 1 calc GR . . . .
C139 C -0.3713(8) 0.4428(16) 0.73066(16) 0.084(3) Uani 0.737(12) 1 d . . P D 4
H13D H -0.3639 0.3472 0.7184 0.125 Uiso 0.737(12) 1 calc GR . P D 4
H13E H -0.3130 0.5132 0.7252 0.125 Uiso 0.737(12) 1 calc GR . P D 4
H13F H -0.4397 0.4915 0.7256 0.125 Uiso 0.737(12) 1 calc GR . P D 4
C13A C -0.296(2) 0.474(4) 0.7361(5) 0.084(3) Uani 0.263(12) 1 d . . P D 3
H13G H -0.2868 0.4240 0.7153 0.125 Uiso 0.263(12) 1 calc GR . P D 3
H13H H -0.2275 0.5163 0.7431 0.125 Uiso 0.263(12) 1 calc GR . P D 3
H13I H -0.3483 0.5573 0.7342 0.125 Uiso 0.263(12) 1 calc GR . P D 3
C143 C 0.0223(3) 0.6483(5) 0.84993(8) 0.0285(8) Uani 1 1 d . . . . .
C145 C 0.0605(3) 0.8089(5) 0.85806(9) 0.0293(8) Uani 1 1 d . . . . .
H145 H 0.0108 0.8849 0.8480 0.035 Uiso 1 1 calc R . . . .
C147 C 0.0632(3) 0.8403(5) 0.89422(8) 0.0258(8) Uani 1 1 d . . . . .
H147 H -0.0115 0.8372 0.9025 0.031 Uiso 1 1 calc R . . . .
C148 C 0.1063(3) 1.0017(5) 0.89867(8) 0.0266(8) Uani 1 1 d . . . . .
C149 C 0.2147(3) 1.0301(5) 0.90228(9) 0.0299(8) Uani 1 1 d . . . . .
H149 H 0.2622 0.9460 0.9053 0.036 Uiso 1 1 calc R . . . .
C150 C 0.2548(3) 1.1792(5) 0.90152(10) 0.0347(9) Uani 1 1 d . . . . .
H150 H 0.3291 1.1963 0.9040 0.042 Uiso 1 1 calc R . . . .
C151 C 0.1870(3) 1.3027(5) 0.89716(10) 0.0337(9) Uani 1 1 d . . . . .
H151 H 0.2144 1.4046 0.8960 0.040 Uiso 1 1 calc R . . . .
C152 C 0.0783(3) 1.2763(5) 0.89442(11) 0.0382(10) Uani 1 1 d . . . . .
H152 H 0.0308 1.3611 0.8922 0.046 Uiso 1 1 calc R . . . .
C153 C 0.0386(3) 1.1282(5) 0.89495(10) 0.0337(9) Uani 1 1 d . . . . .
H153 H -0.0360 1.1119 0.8928 0.040 Uiso 1 1 calc R . . . .
C155 C 0.0918(3) 0.6626(5) 0.93833(9) 0.0291(8) Uani 1 1 d . . . . .
C158 C 0.1561(4) 0.4849(6) 0.98022(10) 0.0459(11) Uani 1 1 d . . . . .
C159 C 0.2622(5) 0.4015(7) 0.98287(13) 0.0578(14) Uani 1 1 d . . . . .
H15A H 0.3193 0.4770 0.9862 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.2758 0.3438 0.9633 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.2600 0.3301 1.0009 0.087 Uiso 1 1 calc GR . . . .
C160 C 0.1428(6) 0.5950(8) 1.00798(12) 0.0677(18) Uani 1 1 d . . . . .
H16D H 0.0797 0.6595 1.0045 0.101 Uiso 1 1 calc GR . . . .
H16E H 0.2061 0.6606 1.0097 0.101 Uiso 1 1 calc GR . . . .
H16F H 0.1340 0.5358 1.0276 0.101 Uiso 1 1 calc GR . . . .
C161 C 0.0689(5) 0.3690(9) 0.97660(16) 0.080(2) Uani 1 1 d . . . . .
H16G H 0.0717 0.2957 0.9943 0.119 Uiso 1 1 calc GR . . . .
H16H H 0.0781 0.3134 0.9565 0.119 Uiso 1 1 calc GR . . . .
H16I H -0.0002 0.4217 0.9766 0.119 Uiso 1 1 calc GR . . . .
N154 N 0.1247(2) 0.7212(4) 0.91020(7) 0.0262(7) Uani 1 1 d . . . . .
H154 H 0.1839 0.6869 0.9015 0.031 Uiso 1 1 calc R . . . .
O121 O -0.6377(2) 0.6874(4) 0.89559(8) 0.0435(8) Uani 1 1 d . . . . .
O122 O -0.2631(2) 0.1686(3) 0.88133(7) 0.0354(6) Uani 1 1 d . . . . .
H122 H -0.3020 0.0964 0.8748 0.053 Uiso 1 1 calc GR . . . .
O12A O -0.5661(10) 0.674(7) 0.7867(7) 0.051(8) Uani 0.61(12) 1 d . . P C 11
O124 O -0.5327(3) 0.3630(7) 0.78423(8) 0.0795(16) Uani 1 1 d . . . . .
O125 O -0.39156(18) 0.3784(3) 0.90654(6) 0.0237(5) Uani 1 1 d . . . . .
O127 O -0.4779(2) 0.1518(4) 0.91448(7) 0.0384(7) Uani 1 1 d . . . . .
O134 O -0.3883(2) 0.6808(3) 0.90635(6) 0.0286(6) Uani 1 1 d . . . . .
O136 O -0.3377(2) 0.8570(4) 0.87034(7) 0.0389(7) Uani 1 1 d . . . . .
O138 O -0.368(5) 0.417(5) 0.7559(5) 0.043(8) Uani 0.31(9) 1 d . . P D 4
O142 O -0.07924(19) 0.6259(3) 0.85930(6) 0.0297(6) Uani 1 1 d . . . . .
O144 O 0.0749(2) 0.5550(4) 0.83584(8) 0.0414(7) Uani 1 1 d . . . . .
O146 O 0.1623(2) 0.8298(4) 0.84481(7) 0.0404(8) Uani 1 1 d . . . . .
H146 H 0.1881 0.7436 0.8399 0.061 Uiso 1 1 calc GR . . . .
O156 O 0.0057(2) 0.6850(5) 0.95012(7) 0.0525(9) Uani 1 1 d . . . . .
O157 O 0.1703(2) 0.5740(3) 0.95060(6) 0.0327(6) Uani 1 1 d . . . . .
O80 O 0.7491(10) 1.0396(16) 0.7427(3) 0.099(3) Uani 0.5 1 d . . P . .
H80 H 0.7956 1.0900 0.7328 0.149 Uiso 0.286(4) 1 calc R . P E 5
H80A H 0.8128 1.0622 0.7468 0.149 Uiso 0.214(4) 1 calc R . P E 6
C81 C 0.7169(10) 0.941(2) 0.7265(3) 0.079(3) Uani 0.573(9) 1 d . . P E 5
H81A H 0.6859 0.8646 0.7414 0.095 Uiso 0.573(9) 1 calc R . P E 5
H81B H 0.7814 0.8915 0.7176 0.095 Uiso 0.573(9) 1 calc R . P E 5
O83A O 0.6055(14) 1.0783(18) 0.6931(3) 0.070(3) Uani 0.286(4) 1 d . . P E 5
H83A H 0.5807 1.0778 0.6745 0.104 Uiso 0.286(4) 1 calc R . P E 5
C82 C 0.6402(7) 0.9483(11) 0.69962(19) 0.091(2) Uani 1 1 d . . . . .
H82A H 0.6424 0.8350 0.7024 0.109 Uiso 1 1 calc R . . E 6
H82B H 0.5775 0.9900 0.7111 0.109 Uiso 1 1 calc R . . E 6
C81A C 0.7373(13) 1.019(3) 0.7106(4) 0.079(3) Uani 0.427(9) 1 d . . P E 6
H81C H 0.7977 0.9553 0.7031 0.095 Uiso 0.427(9) 1 calc R . P E 6
H81D H 0.7437 1.1211 0.7003 0.095 Uiso 0.427(9) 1 calc R . P E 6
O83 O 0.6380(18) 0.980(2) 0.6743(4) 0.070(3) Uani 0.214(4) 1 d . . P E 6
H83 H 0.6338 0.8992 0.6632 0.104 Uiso 0.214(4) 1 calc R . P E 6
O90 O 0.2490(9) 1.1042(16) 0.7571(3) 0.097(3) Uani 0.5 1 d . . P . .
H90 H 0.2460 1.0223 0.7677 0.145 Uiso 0.233(5) 1 calc R . P F 7
H90A H 0.2512 1.0091 0.7533 0.145 Uiso 0.267(5) 1 calc R . P F 8
C92 C 0.1411(7) 1.1955(11) 0.80027(18) 0.086(2) Uani 1 1 d . . . . .
H92A H 0.1775 1.2363 0.8194 0.103 Uiso 0.5 1 calc R . P F 7
H92B H 0.0792 1.2633 0.7960 0.103 Uiso 0.5 1 calc R . P F 7
H92C H 0.1438 1.3091 0.7981 0.103 Uiso 0.5 1 calc R . P F 8
H92D H 0.0784 1.1562 0.7885 0.103 Uiso 0.5 1 calc R . P F 8
C91 C 0.2163(13) 1.209(3) 0.7728(4) 0.079(3) Uani 0.466(9) 1 d . . P F 7
H91A H 0.1822 1.2814 0.7577 0.095 Uiso 0.466(9) 1 calc R . P F 7
H91B H 0.2802 1.2626 0.7811 0.095 Uiso 0.466(9) 1 calc R . P F 7
O93 O 0.1373(16) 1.162(2) 0.8253(4) 0.068(3) Uani 0.233(5) 1 d . . P F 8
H92E H 0.1891 1.2007 0.8351 0.101 Uiso 0.233(5) 1 calc R . P F 8
C91A C 0.2363(11) 1.127(2) 0.7888(3) 0.079(3) Uani 0.534(9) 1 d . . P F 8
H91C H 0.2965 1.1919 0.7961 0.095 Uiso 0.534(9) 1 calc R . P F 8
H91D H 0.2438 1.0257 0.7994 0.095 Uiso 0.534(9) 1 calc R . P F 8
O93A O 0.1062(14) 1.0631(19) 0.8068(3) 0.068(3) Uani 0.267(5) 1 d . . P F 7
H93A H 0.1242 1.0393 0.8254 0.101 Uiso 0.267(5) 1 calc R . P F 7
O100 O 0.4679(7) 0.1657(15) 0.7379(2) 0.083(3) Uani 0.5 1 d . . P . .
H10E H 0.4005 0.1718 0.7427 0.125 Uiso 0.5 1 d G . P . .
H10F H 0.5046 0.1495 0.7551 0.125 Uiso 0.5 1 d G . P . .
O101 O -0.0329(8) 0.9782(14) 0.7620(2) 0.085(3) Uani 0.5 1 d . . P . .
H10G H -0.0996 0.9632 0.7573 0.127 Uiso 0.5 1 d G . P . .
H10H H 0.0058 0.9072 0.7531 0.127 Uiso 0.5 1 d G . P . .
O23B O -0.0654(8) 0.466(6) 0.7128(6) 0.060(8) Uani 0.71(11) 1 d . . P A 9
C23B C -0.060(2) 0.350(4) 0.7331(7) 0.029(14) Uani 0.19(8) 1 d . . P A 9
H23D H -0.0934 0.2581 0.7237 0.044 Uiso 0.19(8) 1 calc GR . P A 9
H23E H -0.0981 0.3772 0.7527 0.044 Uiso 0.19(8) 1 calc GR . P A 9
H23F H 0.0146 0.3274 0.7381 0.044 Uiso 0.19(8) 1 calc GR . P A 9
O13A O -0.332(2) 0.363(4) 0.7586(2) 0.049(5) Uani 0.69(9) 1 d . . P D 3
O123 O -0.569(2) 0.734(6) 0.7934(10) 0.046(6) Uani 0.39(12) 1 d . . P C 12
C123 C -0.5497(19) 0.864(6) 0.7762(8) 0.112(9) Uani 0.70(8) 1 d . . P C 12
H12F H -0.5693 0.8454 0.7539 0.168 Uiso 0.70(8) 1 calc GR . P C 12
H12G H -0.4738 0.8897 0.7774 0.168 Uiso 0.70(8) 1 calc GR . P C 12
H12H H -0.5922 0.9491 0.7847 0.168 Uiso 0.70(8) 1 calc GR . P C 12


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.575(5) . ?
C1 C14 1.547(5) . ?
C1 C15 1.556(5) . ?
C1 O22 1.420(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.557(6) . ?
C2 O25 1.446(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.548(6) . ?
C3 C8 1.574(5) . ?
C4 C5 1.551(6) . ?
C4 C20 1.535(5) . ?
C4 O34 1.454(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.512(8) . ?
C5 O21 1.478(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.535(9) . ?
C7 H7B 1.0000 . ?
C7 H7A 1.0000 . ?
C7 C8 1.545(8) . ?
C7 O23A 1.33(2) . ?
C7 O23B 1.49(3) . ?
C8 C9 1.553(7) . ?
C8 C19 1.543(6) . ?
C9 C10 1.545(7) . ?
C9 O24 1.211(6) . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
C10 C11 1.508(7) . ?
C10 O39 1.370(14) . ?
C10 O38 1.501(8) . ?
C11 C12 1.347(6) . ?
C11 C15 1.524(7) . ?
C12 C13 1.517(6) . ?
C12 C18 1.505(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.527(5) . ?
C13 O42 1.443(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.557(6) . ?
C15 C17 1.555(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 O21 1.452(5) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A O23A 1.34(4) . ?
C26 C28 1.483(6) . ?
C26 O25 1.345(5) . ?
C26 O27 1.206(5) . ?
C28 C29 1.394(7) . ?
C28 C33 1.379(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(8) . ?
C33 H33 0.9500 . ?
C35 C37 1.491(7) . ?
C35 O34 1.344(5) . ?
C35 O36 1.206(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 O39 1.087(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 O38 1.40(3) . ?
C43 C45 1.511(6) . ?
C43 O42 1.353(4) . ?
C43 O44 1.201(5) . ?
C45 H45 1.0000 . ?
C45 C47 1.545(5) . ?
C45 O46 1.407(5) . ?
C47 H47 1.0000 . ?
C47 C48 1.515(6) . ?
C47 N54 1.452(5) . ?
C48 C49 1.393(5) . ?
C48 C53 1.396(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(7) . ?
C53 H53 0.9500 . ?
C55 O56 1.208(5) . ?
C55 O57 1.350(5) . ?
C55 N54 1.348(5) . ?
C58 C59 1.487(8) . ?
C58 C60 1.519(8) . ?
C58 C61 1.518(8) . ?
C58 O57 1.475(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O22 H22 0.8400 . ?
O46 H46 0.8400 . ?
N54 H54 0.8800 . ?
C101 C102 1.575(5) . ?
C101 C114 1.545(5) . ?
C101 C115 1.554(5) . ?
C101 O122 1.419(5) . ?
C102 H102 1.0000 . ?
C102 C103 1.558(5) . ?
C102 O125 1.447(4) . ?
C103 H103 1.0000 . ?
C103 C104 1.545(5) . ?
C103 C108 1.573(5) . ?
C104 C105 1.546(6) . ?
C104 C120 1.538(5) . ?
C104 O134 1.461(5) . ?
C105 H105 1.0000 . ?
C105 C106 1.511(7) . ?
C105 O121 1.483(5) . ?
C106 H10B 0.9900 . ?
C106 H10C 0.9900 . ?
C106 C107 1.518(9) . ?
C107 H107 1.0000 . ?
C107 H10D 1.0000 . ?
C107 C108 1.547(8) . ?
C107 O12A 1.52(4) . ?
C107 O123 1.32(2) . ?
C108 C109 1.560(7) . ?
C108 C119 1.544(5) . ?
C109 C110 1.546(6) . ?
C109 O124 1.199(6) . ?
C110 H11A 1.0000 . ?
C110 H110 1.0000 . ?
C110 C111 1.496(7) . ?
C110 O138 1.364(18) . ?
C110 O13A 1.50(2) . ?
C111 C112 1.353(6) . ?
C111 C115 1.528(7) . ?
C112 C113 1.511(6) . ?
C112 C118 1.507(7) . ?
C113 H113 1.0000 . ?
C113 C114 1.527(5) . ?
C113 O142 1.447(5) . ?
C114 H11B 0.9900 . ?
C114 H11C 0.9900 . ?
C115 C116 1.546(6) . ?
C115 C117 1.551(7) . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 O121 1.455(5) . ?
C12A H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A O12A 1.34(5) . ?
C126 C128 1.478(6) . ?
C126 O125 1.349(5) . ?
C126 O127 1.207(5) . ?
C128 C129 1.399(7) . ?
C128 C133 1.378(8) . ?
C129 H129 0.9500 . ?
C129 C130 1.358(8) . ?
C130 H130 0.9500 . ?
C130 C131 1.381(11) . ?
C131 H131 0.9500 . ?
C131 C132 1.378(11) . ?
C132 H132 0.9500 . ?
C132 C133 1.397(8) . ?
C133 H133 0.9500 . ?
C135 C137 1.487(6) . ?
C135 O134 1.350(5) . ?
C135 O136 1.206(5) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C139 H13F 0.9800 . ?
C139 O138 1.09(3) . ?
C13A H13G 0.9800 . ?
C13A H13H 0.9800 . ?
C13A H13I 0.9800 . ?
C13A O13A 1.42(4) . ?
C143 C145 1.512(6) . ?
C143 O142 1.347(4) . ?
C143 O144 1.200(5) . ?
C145 H145 1.0000 . ?
C145 C147 1.546(5) . ?
C145 O146 1.405(4) . ?
C147 H147 1.0000 . ?
C147 C148 1.512(6) . ?
C147 N154 1.455(5) . ?
C148 C149 1.390(5) . ?
C148 C153 1.397(6) . ?
C149 H149 0.9500 . ?
C149 C150 1.387(6) . ?
C150 H150 0.9500 . ?
C150 C151 1.380(6) . ?
C151 H151 0.9500 . ?
C151 C152 1.387(6) . ?
C152 H152 0.9500 . ?
C152 C153 1.378(6) . ?
C153 H153 0.9500 . ?
C155 N154 1.353(5) . ?
C155 O156 1.204(5) . ?
C155 O157 1.352(5) . ?
C158 C159 1.519(7) . ?
C158 C160 1.518(8) . ?
C158 C161 1.493(8) . ?
C158 O157 1.478(5) . ?
C159 H15A 0.9800 . ?
C159 H15B 0.9800 . ?
C159 H15C 0.9800 . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C161 H16G 0.9800 . ?
C161 H16H 0.9800 . ?
C161 H16I 0.9800 . ?
N154 H154 0.8800 . ?
O122 H122 0.8400 . ?
O146 H146 0.8400 . ?
O80 H80 0.8400 . ?
O80 H80A 0.8400 . ?
O80 C81 1.167(18) . ?
O80 C81A 1.370(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.487(14) . ?
O83A H83A 0.8400 . ?
O83A C82 1.239(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C81A 1.440(19) . ?
C82 O83 1.102(16) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
O83 H83 0.8400 . ?
O90 H90 0.8400 . ?
O90 H90A 0.8400 . ?
O90 C91 1.20(2) . ?
O90 C91A 1.359(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
C92 C91 1.496(17) . ?
C92 O93 1.092(15) . ?
C92 C91A 1.418(16) . ?
C92 O93A 1.260(16) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O93 H92E 0.8400 . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
O93A H93A 0.8400 . ?
O100 H10E 0.8703 . ?
O100 H10F 0.8690 . ?
O101 H10G 0.8702 . ?
O101 H10H 0.8705 . ?
O23B C23B 1.32(5) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
O123 C123 1.36(4) . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 109.3(3) . . ?
C14 C1 C15 112.3(3) . . ?
C15 C1 C2 111.8(3) . . ?
O22 C1 C2 107.5(3) . . ?
O22 C1 C14 105.0(3) . . ?
O22 C1 C15 110.5(3) . . ?
C1 C2 H2 109.2 . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 109.2 . . ?
O25 C2 C1 103.8(3) . . ?
O25 C2 H2 109.2 . . ?
O25 C2 C3 107.2(3) . . ?
C2 C3 H3 105.8 . . ?
C2 C3 C8 117.0(3) . . ?
C4 C3 C2 111.0(3) . . ?
C4 C3 H3 105.8 . . ?
C4 C3 C8 110.5(3) . . ?
C8 C3 H3 105.8 . . ?
C3 C4 C5 119.8(3) . . ?
C20 C4 C3 118.8(3) . . ?
C20 C4 C5 85.9(3) . . ?
O34 C4 C3 110.3(3) . . ?
O34 C4 C5 111.1(4) . . ?
O34 C4 C20 108.6(3) . . ?
C4 C5 H5 110.7 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 110.7 . . ?
O21 C5 C4 90.0(3) . . ?
O21 C5 H5 110.7 . . ?
O21 C5 C6 113.6(4) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.1(4) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7B 108.4 . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 C8 113.1(4) . . ?
C8 C7 H7B 108.4 . . ?
C8 C7 H7A 108.4 . . ?
O23A C7 C6 96(3) . . ?
O23A C7 H7B 108.4 . . ?
O23A C7 C8 121.4(17) . . ?
O23B C7 C6 117.5(17) . . ?
O23B C7 H7A 108.4 . . ?
O23B C7 C8 101(2) . . ?
C7 C8 C3 105.2(4) . . ?
C7 C8 C9 103.9(4) . . ?
C9 C8 C3 116.9(4) . . ?
C19 C8 C3 113.3(3) . . ?
C19 C8 C7 111.2(4) . . ?
C19 C8 C9 106.0(4) . . ?
C10 C9 C8 120.6(4) . . ?
O24 C9 C8 119.8(5) . . ?
O24 C9 C10 119.3(5) . . ?
C9 C10 H10 104.4 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 C9 112.6(4) . . ?
C11 C10 H10 104.4 . . ?
C11 C10 H10A 109.5 . . ?
O39 C10 C9 100.3(7) . . ?
O39 C10 H10 104.4 . . ?
O39 C10 C11 128.5(8) . . ?
O38 C10 C9 113.3(4) . . ?
O38 C10 H10A 109.5 . . ?
O38 C10 C11 102.2(5) . . ?
C10 C11 C15 120.8(4) . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 C15 119.3(4) . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C18 126.3(4) . . ?
C18 C12 C13 116.8(4) . . ?
C12 C13 H13 109.4 . . ?
C12 C13 C14 110.8(3) . . ?
C14 C13 H13 109.4 . . ?
O42 C13 C12 110.1(3) . . ?
O42 C13 H13 109.4 . . ?
O42 C13 C14 107.7(3) . . ?
C1 C14 H14A 108.6 . . ?
C1 C14 H14B 108.6 . . ?
C13 C14 C1 114.9(3) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C1 C15 C16 110.1(3) . . ?
C11 C15 C1 105.9(3) . . ?
C11 C15 C16 115.7(4) . . ?
C11 C15 C17 110.4(4) . . ?
C17 C15 C1 111.5(4) . . ?
C17 C15 C16 103.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 113.4 . . ?
C4 C20 H20B 113.4 . . ?
H20A C20 H20B 110.7 . . ?
O21 C20 C4 91.6(3) . . ?
O21 C20 H20A 113.4 . . ?
O21 C20 H20B 113.4 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O23A C23A H23A 109.5 . . ?
O23A C23A H23B 109.5 . . ?
O23A C23A H23C 109.5 . . ?
O25 C26 C28 110.6(4) . . ?
O27 C26 C28 124.1(4) . . ?
O27 C26 O25 125.2(4) . . ?
C29 C28 C26 117.9(5) . . ?
C33 C28 C26 121.7(4) . . ?
C33 C28 C29 120.4(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(6) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.6(6) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(8) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 118.4(6) . . ?
C28 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
O34 C35 C37 111.1(4) . . ?
O36 C35 C37 126.0(4) . . ?
O36 C35 O34 122.9(4) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O39 C39 H39A 109.5 . . ?
O39 C39 H39B 109.5 . . ?
O39 C39 H39C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O38 C38 H38A 109.5 . . ?
O38 C38 H38B 109.5 . . ?
O38 C38 H38C 109.5 . . ?
O42 C43 C45 111.6(3) . . ?
O44 C43 C45 124.4(3) . . ?
O44 C43 O42 124.0(4) . . ?
C43 C45 H45 108.6 . . ?
C43 C45 C47 112.9(3) . . ?
C47 C45 H45 108.6 . . ?
O46 C45 C43 107.7(3) . . ?
O46 C45 H45 108.6 . . ?
O46 C45 C47 110.5(3) . . ?
C45 C47 H47 108.6 . . ?
C48 C47 C45 106.6(3) . . ?
C48 C47 H47 108.6 . . ?
N54 C47 C45 110.2(3) . . ?
N54 C47 H47 108.6 . . ?
N54 C47 C48 114.2(3) . . ?
C49 C48 C47 121.9(4) . . ?
C49 C48 C53 118.0(4) . . ?
C53 C48 C47 119.6(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.7(4) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.7(4) . . ?
C52 C53 H53 119.7 . . ?
O56 C55 O57 125.8(4) . . ?
O56 C55 N54 124.7(4) . . ?
N54 C55 O57 109.5(3) . . ?
C59 C58 C60 109.8(6) . . ?
C59 C58 C61 114.5(6) . . ?
C61 C58 C60 109.7(4) . . ?
O57 C58 C59 110.5(4) . . ?
O57 C58 C60 102.1(4) . . ?
O57 C58 C61 109.5(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C20 O21 C5 91.7(3) . . ?
C1 O22 H22 109.5 . . ?
C7 O23A C23A 124(3) . . ?
C26 O25 C2 118.8(3) . . ?
C35 O34 C4 118.1(3) . . ?
C39 O39 C10 147.1(18) . . ?
C38 O38 C10 101.9(11) . . ?
C43 O42 C13 115.6(3) . . ?
C45 O46 H46 109.5 . . ?
C55 O57 C58 122.5(3) . . ?
C47 N54 H54 119.5 . . ?
C55 N54 C47 120.9(3) . . ?
C55 N54 H54 119.5 . . ?
C114 C101 C102 109.2(3) . . ?
C114 C101 C115 112.6(3) . . ?
C115 C101 C102 111.7(3) . . ?
O122 C101 C102 107.3(3) . . ?
O122 C101 C114 104.9(3) . . ?
O122 C101 C115 110.7(3) . . ?
C101 C102 H102 109.2 . . ?
C103 C102 C101 117.9(3) . . ?
C103 C102 H102 109.2 . . ?
O125 C102 C101 104.0(3) . . ?
O125 C102 H102 109.2 . . ?
O125 C102 C103 107.1(3) . . ?
C102 C103 H103 105.8 . . ?
C102 C103 C108 117.2(3) . . ?
C104 C103 C102 111.2(3) . . ?
C104 C103 H103 105.8 . . ?
C104 C103 C108 110.2(3) . . ?
C108 C103 H103 105.8 . . ?
C103 C104 C105 120.1(3) . . ?
C120 C104 C103 119.2(3) . . ?
C120 C104 C105 86.3(3) . . ?
O134 C104 C103 110.1(3) . . ?
O134 C104 C105 110.9(3) . . ?
O134 C104 C120 108.1(3) . . ?
C104 C105 H105 110.9 . . ?
C106 C105 C104 119.1(4) . . ?
C106 C105 H105 110.9 . . ?
O121 C105 C104 89.9(3) . . ?
O121 C105 H105 110.9 . . ?
O121 C105 C106 113.5(4) . . ?
C105 C106 H10B 108.6 . . ?
C105 C106 H10C 108.6 . . ?
C105 C106 C107 114.5(4) . . ?
H10B C106 H10C 107.6 . . ?
C107 C106 H10B 108.6 . . ?
C107 C106 H10C 108.6 . . ?
C106 C107 H107 108.6 . . ?
C106 C107 H10D 107.6 . . ?
C106 C107 C108 113.1(4) . . ?
C106 C107 O12A 118.1(16) . . ?
C108 C107 H107 108.6 . . ?
C108 C107 H10D 107.6 . . ?
O12A C107 H107 108.6 . . ?
O12A C107 C108 99(2) . . ?
O123 C107 C106 100(3) . . ?
O123 C107 H10D 107.6 . . ?
O123 C107 C108 121(2) . . ?
C107 C108 C103 105.3(4) . . ?
C107 C108 C109 104.3(4) . . ?
C109 C108 C103 116.9(4) . . ?
C119 C108 C103 113.4(3) . . ?
C119 C108 C107 111.4(4) . . ?
C119 C108 C109 105.3(4) . . ?
C110 C109 C108 120.1(4) . . ?
O124 C109 C108 120.3(4) . . ?
O124 C109 C110 119.3(5) . . ?
C109 C110 H11A 103.9 . . ?
C109 C110 H110 109.4 . . ?
C111 C110 C109 113.2(3) . . ?
C111 C110 H11A 103.9 . . ?
C111 C110 H110 109.4 . . ?
C111 C110 O13A 103.0(14) . . ?
O138 C110 C109 101(2) . . ?
O138 C110 H11A 103.9 . . ?
O138 C110 C111 128(3) . . ?
O13A C110 C109 112.3(6) . . ?
O13A C110 H110 109.4 . . ?
C110 C111 C115 120.7(4) . . ?
C112 C111 C110 119.9(4) . . ?
C112 C111 C115 119.1(4) . . ?
C111 C112 C113 117.1(4) . . ?
C111 C112 C118 125.7(4) . . ?
C118 C112 C113 117.2(3) . . ?
C112 C113 H113 109.5 . . ?
C112 C113 C114 110.7(3) . . ?
C114 C113 H113 109.5 . . ?
O142 C113 C112 110.2(3) . . ?
O142 C113 H113 109.5 . . ?
O142 C113 C114 107.5(3) . . ?
C101 C114 H11B 108.6 . . ?
C101 C114 H11C 108.6 . . ?
C113 C114 C101 114.8(3) . . ?
C113 C114 H11B 108.6 . . ?
C113 C114 H11C 108.6 . . ?
H11B C114 H11C 107.5 . . ?
C111 C115 C101 105.7(3) . . ?
C111 C115 C116 115.8(4) . . ?
C111 C115 C117 110.1(3) . . ?
C116 C115 C101 110.7(3) . . ?
C116 C115 C117 103.2(4) . . ?
C117 C115 C101 111.5(4) . . ?
C115 C116 H11D 109.5 . . ?
C115 C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C117 H11G 109.5 . . ?
C115 C117 H11H 109.5 . . ?
C115 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C112 C118 H11J 109.5 . . ?
C112 C118 H11K 109.5 . . ?
C112 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C108 C119 H11M 109.5 . . ?
C108 C119 H11N 109.5 . . ?
C108 C119 H11O 109.5 . . ?
H11M C119 H11N 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C104 C120 H12A 113.4 . . ?
C104 C120 H12B 113.4 . . ?
H12A C120 H12B 110.7 . . ?
O121 C120 C104 91.3(3) . . ?
O121 C120 H12A 113.4 . . ?
O121 C120 H12B 113.4 . . ?
H12C C12A H12D 109.5 . . ?
H12C C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
O12A C12A H12C 109.5 . . ?
O12A C12A H12D 109.5 . . ?
O12A C12A H12E 109.5 . . ?
O125 C126 C128 110.5(4) . . ?
O127 C126 C128 124.4(4) . . ?
O127 C126 O125 125.0(4) . . ?
C129 C128 C126 118.1(5) . . ?
C133 C128 C126 121.8(4) . . ?
C133 C128 C129 120.1(5) . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.3(6) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 H130 120.8 . . ?
C129 C130 C131 118.5(6) . . ?
C131 C130 H130 120.8 . . ?
C130 C131 H131 119.2 . . ?
C132 C131 C130 121.5(6) . . ?
C132 C131 H131 119.2 . . ?
C131 C132 H132 120.1 . . ?
C131 C132 C133 119.8(7) . . ?
C133 C132 H132 120.1 . . ?
C128 C133 C132 118.7(6) . . ?
C128 C133 H133 120.6 . . ?
C132 C133 H133 120.6 . . ?
O134 C135 C137 111.0(4) . . ?
O136 C135 C137 126.2(4) . . ?
O136 C135 O134 122.7(4) . . ?
C135 C137 H13A 109.5 . . ?
C135 C137 H13B 109.5 . . ?
C135 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
O138 C139 H13D 109.5 . . ?
O138 C139 H13E 109.5 . . ?
O138 C139 H13F 109.5 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
O13A C13A H13G 109.5 . . ?
O13A C13A H13H 109.5 . . ?
O13A C13A H13I 109.5 . . ?
O142 C143 C145 111.4(3) . . ?
O144 C143 C145 124.0(3) . . ?
O144 C143 O142 124.5(4) . . ?
C143 C145 H145 108.3 . . ?
C143 C145 C147 113.1(3) . . ?
C147 C145 H145 108.3 . . ?
O146 C145 C143 108.5(3) . . ?
O146 C145 H145 108.3 . . ?
O146 C145 C147 110.3(3) . . ?
C145 C147 H147 108.5 . . ?
C148 C147 C145 107.0(3) . . ?
C148 C147 H147 108.5 . . ?
N154 C147 C145 110.0(3) . . ?
N154 C147 H147 108.5 . . ?
N154 C147 C148 114.2(3) . . ?
C149 C148 C147 121.8(3) . . ?
C149 C148 C153 118.0(4) . . ?
C153 C148 C147 119.7(3) . . ?
C148 C149 H149 119.5 . . ?
C150 C149 C148 121.1(4) . . ?
C150 C149 H149 119.5 . . ?
C149 C150 H150 119.9 . . ?
C151 C150 C149 120.2(3) . . ?
C151 C150 H150 119.9 . . ?
C150 C151 H151 120.4 . . ?
C150 C151 C152 119.3(4) . . ?
C152 C151 H151 120.4 . . ?
C151 C152 H152 119.8 . . ?
C153 C152 C151 120.5(4) . . ?
C153 C152 H152 119.8 . . ?
C148 C153 H153 119.5 . . ?
C152 C153 C148 120.9(3) . . ?
C152 C153 H153 119.5 . . ?
O156 C155 N154 125.0(4) . . ?
O156 C155 O157 126.0(4) . . ?
O157 C155 N154 109.0(3) . . ?
C160 C158 C159 109.8(4) . . ?
C161 C158 C159 109.2(5) . . ?
C161 C158 C160 114.9(5) . . ?
O157 C158 C159 101.8(4) . . ?
O157 C158 C160 109.5(4) . . ?
O157 C158 C161 110.8(4) . . ?
C158 C159 H15A 109.5 . . ?
C158 C159 H15B 109.5 . . ?
C158 C159 H15C 109.5 . . ?
H15A C159 H15B 109.5 . . ?
H15A C159 H15C 109.5 . . ?
H15B C159 H15C 109.5 . . ?
C158 C160 H16D 109.5 . . ?
C158 C160 H16E 109.5 . . ?
C158 C160 H16F 109.5 . . ?
H16D C160 H16E 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C158 C161 H16G 109.5 . . ?
C158 C161 H16H 109.5 . . ?
C158 C161 H16I 109.5 . . ?
H16G C161 H16H 109.5 . . ?
H16G C161 H16I 109.5 . . ?
H16H C161 H16I 109.5 . . ?
C147 N154 H154 119.7 . . ?
C155 N154 C147 120.6(3) . . ?
C155 N154 H154 119.7 . . ?
C120 O121 C105 91.7(3) . . ?
C101 O122 H122 109.5 . . ?
C12A O12A C107 116(5) . . ?
C126 O125 C102 118.9(3) . . ?
C135 O134 C104 117.9(3) . . ?
C139 O138 C110 150(4) . . ?
C143 O142 C113 115.3(3) . . ?
C145 O146 H146 109.5 . . ?
C155 O157 C158 122.1(3) . . ?
C81 O80 H80 109.5 . . ?
C81A O80 H80A 109.5 . . ?
O80 C81 H81A 104.9 . . ?
O80 C81 H81B 104.9 . . ?
O80 C81 C82 129.5(15) . . ?
H81A C81 H81B 105.8 . . ?
C82 C81 H81A 104.9 . . ?
C82 C81 H81B 104.9 . . ?
C82 O83A H83A 109.5 . . ?
O83A C82 C81 115.9(12) . . ?
H82A C82 H82B 109.1 . . ?
C81A C82 H82A 111.1 . . ?
C81A C82 H82B 111.1 . . ?
O83 C82 H82A 111.1 . . ?
O83 C82 H82B 111.1 . . ?
O83 C82 C81A 103.2(16) . . ?
O80 C81A C82 117.6(14) . . ?
O80 C81A H81C 107.9 . . ?
O80 C81A H81D 107.9 . . ?
C82 C81A H81C 107.9 . . ?
C82 C81A H81D 107.9 . . ?
H81C C81A H81D 107.2 . . ?
C82 O83 H83 109.5 . . ?
C91 O90 H90 109.5 . . ?
C91A O90 H90A 109.5 . . ?
H92A C92 H92B 107.2 . . ?
H92C C92 H92D 108.9 . . ?
C91 C92 H92A 108.0 . . ?
C91 C92 H92B 108.0 . . ?
O93 C92 H92C 110.8 . . ?
O93 C92 H92D 110.8 . . ?
O93 C92 C91A 104.6(14) . . ?
C91A C92 H92C 110.8 . . ?
C91A C92 H92D 110.8 . . ?
O93A C92 H92A 108.0 . . ?
O93A C92 H92B 108.0 . . ?
O93A C92 C91 117.4(13) . . ?
O90 C91 C92 125.6(17) . . ?
O90 C91 H91A 105.9 . . ?
O90 C91 H91B 105.9 . . ?
C92 C91 H91A 105.9 . . ?
C92 C91 H91B 105.9 . . ?
H91A C91 H91B 106.2 . . ?
C92 O93 H92E 109.5 . . ?
O90 C91A C92 119.6(12) . . ?
O90 C91A H91C 107.4 . . ?
O90 C91A H91D 107.4 . . ?
C92 C91A H91C 107.4 . . ?
C92 C91A H91D 107.4 . . ?
H91C C91A H91D 107.0 . . ?
C92 O93A H93A 109.5 . . ?
H10E O100 H10F 109.5 . . ?
H10G O101 H10H 109.4 . . ?
C23B O23B C7 119(4) . . ?
O23B C23B H23D 109.5 . . ?
O23B C23B H23E 109.5 . . ?
O23B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C13A O13A C110 101(2) . . ?
C107 O123 C123 125(3) . . ?
O123 C123 H12F 109.5 . . ?
O123 C123 H12G 109.5 . . ?
O123 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O46 H46 O83A 0.84 2.02 2.700(14) 137.6 1_545
O122 H122 O136 0.84 2.13 2.897(4) 151.3 1_545
O93A H93A O146 0.84 2.05 2.673(15) 130.6 .
O101 H10H O24 0.87 1.98 2.597(11) 126.5 .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -130.3(3) . . . . ?
C1 C2 C3 C8 101.6(4) . . . . ?
C1 C2 O25 C26 -97.4(3) . . . . ?
C2 C1 C14 C13 -119.0(4) . . . . ?
C2 C1 C15 C11 72.4(4) . . . . ?
C2 C1 C15 C16 -53.3(5) . . . . ?
C2 C1 C15 C17 -167.5(3) . . . . ?
C2 C3 C4 C5 -157.1(3) . . . . ?
C2 C3 C4 C20 -54.3(4) . . . . ?
C2 C3 C4 O34 72.0(4) . . . . ?
C2 C3 C8 C7 -172.9(3) . . . . ?
C2 C3 C8 C9 -58.3(5) . . . . ?
C2 C3 C8 C19 65.4(5) . . . . ?
C3 C2 O25 C26 137.2(3) . . . . ?
C3 C4 C5 C6 -2.5(6) . . . . ?
C3 C4 C5 O21 115.0(4) . . . . ?
C3 C4 C20 O21 -115.8(4) . . . . ?
C3 C4 O34 C35 79.9(4) . . . . ?
C3 C8 C9 C10 -46.3(7) . . . . ?
C3 C8 C9 O24 140.0(5) . . . . ?
C4 C3 C8 C7 58.7(4) . . . . ?
C4 C3 C8 C9 173.3(4) . . . . ?
C4 C3 C8 C19 -63.0(5) . . . . ?
C4 C5 C6 C7 -5.1(7) . . . . ?
C4 C5 O21 C20 6.4(4) . . . . ?
C4 C20 O21 C5 -6.5(4) . . . . ?
C5 C4 C20 O21 6.2(3) . . . . ?
C5 C4 O34 C35 -55.4(4) . . . . ?
C5 C6 C7 C8 42.3(6) . . . . ?
C5 C6 C7 O23A 170.2(12) . . . . ?
C5 C6 C7 O23B 159.0(16) . . . . ?
C6 C5 O21 C20 128.8(5) . . . . ?
C6 C7 C8 C3 -69.9(5) . . . . ?
C6 C7 C8 C9 166.8(4) . . . . ?
C6 C7 C8 C19 53.2(5) . . . . ?
C6 C7 O23A C23A 88(6) . . . . ?
C6 C7 O23B C23B 74(2) . . . . ?
C7 C8 C9 C10 69.1(6) . . . . ?
C7 C8 C9 O24 -104.7(6) . . . . ?
C8 C3 C4 C5 -25.5(5) . . . . ?
C8 C3 C4 C20 77.3(4) . . . . ?
C8 C3 C4 O34 -156.4(3) . . . . ?
C8 C7 O23A C23A -150(5) . . . . ?
C8 C7 O23B C23B -163(3) . . . . ?
C8 C9 C10 C11 59.4(7) . . . . ?
C8 C9 C10 O39 -161.1(9) . . . . ?
C8 C9 C10 O38 174.8(5) . . . . ?
C9 C10 C11 C12 -124.1(5) . . . . ?
C9 C10 C11 C15 50.3(6) . . . . ?
C9 C10 O39 C39 116(3) . . . . ?
C9 C10 O38 C38 126.5(10) . . . . ?
C10 C11 C12 C13 167.7(4) . . . . ?
C10 C11 C12 C18 -8.9(7) . . . . ?
C10 C11 C15 C1 -119.8(4) . . . . ?
C10 C11 C15 C16 2.5(6) . . . . ?
C10 C11 C15 C17 119.5(5) . . . . ?
C11 C10 O39 C39 -114(3) . . . . ?
C11 C10 O38 C38 -112.0(10) . . . . ?
C11 C12 C13 C14 -43.1(5) . . . . ?
C11 C12 C13 O42 -162.1(3) . . . . ?
C12 C11 C15 C1 54.6(5) . . . . ?
C12 C11 C15 C16 176.9(4) . . . . ?
C12 C11 C15 C17 -66.1(5) . . . . ?
C12 C13 C14 C1 41.7(5) . . . . ?
C12 C13 O42 C43 -98.8(4) . . . . ?
C14 C1 C2 C3 58.3(4) . . . . ?
C14 C1 C2 O25 -60.0(4) . . . . ?
C14 C1 C15 C11 -50.9(4) . . . . ?
C14 C1 C15 C16 -176.7(4) . . . . ?
C14 C1 C15 C17 69.2(5) . . . . ?
C14 C13 O42 C43 140.3(3) . . . . ?
C15 C1 C2 C3 -66.6(4) . . . . ?
C15 C1 C2 O25 175.0(3) . . . . ?
C15 C1 C14 C13 5.7(5) . . . . ?
C15 C11 C12 C13 -6.7(6) . . . . ?
C15 C11 C12 C18 176.7(4) . . . . ?
C18 C12 C13 C14 133.8(4) . . . . ?
C18 C12 C13 O42 14.8(5) . . . . ?
C19 C8 C9 C10 -173.7(5) . . . . ?
C19 C8 C9 O24 12.6(7) . . . . ?
C20 C4 C5 C6 -123.5(5) . . . . ?
C20 C4 C5 O21 -6.1(3) . . . . ?
C20 C4 O34 C35 -148.3(3) . . . . ?
C26 C28 C29 C30 -177.6(5) . . . . ?
C26 C28 C33 C32 179.4(6) . . . . ?
C28 C26 O25 C2 177.6(3) . . . . ?
C28 C29 C30 C31 -3.2(9) . . . . ?
C29 C28 C33 C32 0.5(9) . . . . ?
C29 C30 C31 C32 3.4(11) . . . . ?
C30 C31 C32 C33 -1.6(12) . . . . ?
C31 C32 C33 C28 -0.4(11) . . . . ?
C33 C28 C29 C30 1.3(8) . . . . ?
C37 C35 O34 C4 175.7(3) . . . . ?
C43 C45 C47 C48 177.9(3) . . . . ?
C43 C45 C47 N54 53.5(4) . . . . ?
C45 C43 O42 C13 168.4(3) . . . . ?
C45 C47 C48 C49 -90.7(4) . . . . ?
C45 C47 C48 C53 81.5(4) . . . . ?
C45 C47 N54 C55 -139.5(3) . . . . ?
C47 C48 C49 C50 170.1(4) . . . . ?
C47 C48 C53 C52 -170.5(4) . . . . ?
C48 C47 N54 C55 100.5(4) . . . . ?
C48 C49 C50 C51 0.4(7) . . . . ?
C49 C48 C53 C52 2.0(6) . . . . ?
C49 C50 C51 C52 1.5(7) . . . . ?
C50 C51 C52 C53 -1.7(7) . . . . ?
C51 C52 C53 C48 -0.1(7) . . . . ?
C53 C48 C49 C50 -2.2(6) . . . . ?
C59 C58 O57 C55 60.7(7) . . . . ?
C60 C58 O57 C55 177.4(4) . . . . ?
C61 C58 O57 C55 -66.4(6) . . . . ?
O21 C5 C6 C7 -109.4(5) . . . . ?
O22 C1 C2 C3 171.9(3) . . . . ?
O22 C1 C2 O25 53.5(4) . . . . ?
O22 C1 C14 C13 125.8(3) . . . . ?
O22 C1 C15 C11 -167.8(3) . . . . ?
O22 C1 C15 C16 66.4(5) . . . . ?
O22 C1 C15 C17 -47.7(4) . . . . ?
O23A C7 C8 C3 177(3) . . . . ?
O23A C7 C8 C9 54(3) . . . . ?
O23A C7 C8 C19 -60(3) . . . . ?
O23A C7 O23B C23B 46(7) . . . . ?
O24 C9 C10 C11 -126.9(6) . . . . ?
O24 C9 C10 O39 12.7(11) . . . . ?
O24 C9 C10 O38 -11.5(9) . . . . ?
O25 C2 C3 C4 -13.8(4) . . . . ?
O25 C2 C3 C8 -141.9(3) . . . . ?
O25 C26 C28 C29 157.9(4) . . . . ?
O25 C26 C28 C33 -21.0(6) . . . . ?
O27 C26 C28 C29 -19.5(6) . . . . ?
O27 C26 C28 C33 161.5(5) . . . . ?
O27 C26 O25 C2 -5.0(5) . . . . ?
O34 C4 C5 C6 128.1(4) . . . . ?
O34 C4 C5 O21 -114.5(3) . . . . ?
O34 C4 C20 O21 117.1(3) . . . . ?
O36 C35 O34 C4 -5.0(6) . . . . ?
O39 C10 C11 C12 110.5(11) . . . . ?
O39 C10 C11 C15 -75.1(11) . . . . ?
O39 C10 O38 C38 62(2) . . . . ?
O38 C10 C11 C12 114.0(5) . . . . ?
O38 C10 C11 C15 -71.6(5) . . . . ?
O38 C10 O39 C39 -122(4) . . . . ?
O42 C13 C14 C1 162.2(3) . . . . ?
O42 C43 C45 C47 63.5(4) . . . . ?
O42 C43 C45 O46 -174.2(3) . . . . ?
O44 C43 C45 C47 -119.1(4) . . . . ?
O44 C43 C45 O46 3.1(5) . . . . ?
O44 C43 O42 C13 -9.0(5) . . . . ?
O46 C45 C47 C48 57.2(4) . . . . ?
O46 C45 C47 N54 -67.2(4) . . . . ?
O56 C55 O57 C58 3.6(7) . . . . ?
O56 C55 N54 C47 10.6(6) . . . . ?
O57 C55 N54 C47 -170.0(3) . . . . ?
N54 C47 C48 C49 31.2(5) . . . . ?
N54 C47 C48 C53 -156.6(4) . . . . ?
N54 C55 O57 C58 -175.7(4) . . . . ?
C101 C102 C103 C104 -130.7(3) . . . . ?
C101 C102 C103 C108 101.4(4) . . . . ?
C101 C102 O125 C126 -97.1(3) . . . . ?
C102 C101 C114 C113 -119.2(3) . . . . ?
C102 C101 C115 C111 72.7(4) . . . . ?
C102 C101 C115 C116 -53.4(5) . . . . ?
C102 C101 C115 C117 -167.7(3) . . . . ?
C102 C103 C104 C105 -157.5(3) . . . . ?
C102 C103 C104 C120 -53.7(4) . . . . ?
C102 C103 C104 O134 71.9(4) . . . . ?
C102 C103 C108 C107 -173.1(3) . . . . ?
C102 C103 C108 C109 -57.9(5) . . . . ?
C102 C103 C108 C119 64.9(5) . . . . ?
C103 C102 O125 C126 137.3(3) . . . . ?
C103 C104 C105 C106 -1.8(6) . . . . ?
C103 C104 C105 O121 115.4(4) . . . . ?
C103 C104 C120 O121 -116.1(3) . . . . ?
C103 C104 O134 C135 79.8(4) . . . . ?
C103 C108 C109 C110 -46.1(7) . . . . ?
C103 C108 C109 O124 139.4(5) . . . . ?
C104 C103 C108 C107 58.5(4) . . . . ?
C104 C103 C108 C109 173.7(4) . . . . ?
C104 C103 C108 C119 -63.5(5) . . . . ?
C104 C105 C106 C107 -5.7(7) . . . . ?
C104 C105 O121 C120 6.8(3) . . . . ?
C104 C120 O121 C105 -6.8(4) . . . . ?
C105 C104 C120 O121 6.6(3) . . . . ?
C105 C104 O134 C135 -55.6(4) . . . . ?
C105 C106 C107 C108 42.5(6) . . . . ?
C105 C106 C107 O12A 158(2) . . . . ?
C105 C106 C107 O123 171.7(14) . . . . ?
C106 C105 O121 C120 128.8(4) . . . . ?
C106 C107 C108 C103 -69.9(4) . . . . ?
C106 C107 C108 C109 166.4(4) . . . . ?
C106 C107 C108 C119 53.4(5) . . . . ?
C106 C107 O12A C12A 74.1(17) . . . . ?
C106 C107 O123 C123 81(5) . . . . ?
C107 C108 C109 C110 69.7(5) . . . . ?
C107 C108 C109 O124 -104.9(6) . . . . ?
C108 C103 C104 C105 -25.9(5) . . . . ?
C108 C103 C104 C120 77.9(4) . . . . ?
C108 C103 C104 O134 -156.5(3) . . . . ?
C108 C107 O12A C12A -163(2) . . . . ?
C108 C107 O123 C123 -154(4) . . . . ?
C108 C109 C110 C111 59.2(7) . . . . ?
C108 C109 C110 O138 -160(3) . . . . ?
C108 C109 C110 O13A 175.4(16) . . . . ?
C109 C110 C111 C112 -123.8(5) . . . . ?
C109 C110 C111 C115 50.0(6) . . . . ?
C109 C110 O138 C139 110(12) . . . . ?
C109 C110 O13A C13A 127.4(15) . . . . ?
C110 C111 C112 C113 167.7(4) . . . . ?
C110 C111 C112 C118 -9.5(6) . . . . ?
C110 C111 C115 C101 -119.8(4) . . . . ?
C110 C111 C115 C116 3.0(5) . . . . ?
C110 C111 C115 C117 119.6(4) . . . . ?
C111 C110 O138 C139 -118(12) . . . . ?
C111 C110 O13A C13A -110.5(19) . . . . ?
C111 C112 C113 C114 -43.4(5) . . . . ?
C111 C112 C113 O142 -162.2(3) . . . . ?
C112 C111 C115 C101 54.1(5) . . . . ?
C112 C111 C115 C116 177.0(4) . . . . ?
C112 C111 C115 C117 -66.5(5) . . . . ?
C112 C113 C114 C101 42.0(5) . . . . ?
C112 C113 O142 C143 -98.6(4) . . . . ?
C114 C101 C102 C103 58.3(4) . . . . ?
C114 C101 C102 O125 -60.0(4) . . . . ?
C114 C101 C115 C111 -50.6(4) . . . . ?
C114 C101 C115 C116 -176.7(4) . . . . ?
C114 C101 C115 C117 69.0(5) . . . . ?
C114 C113 O142 C143 140.7(3) . . . . ?
C115 C101 C102 C103 -66.9(4) . . . . ?
C115 C101 C102 O125 174.7(3) . . . . ?
C115 C101 C114 C113 5.5(5) . . . . ?
C115 C111 C112 C113 -6.3(5) . . . . ?
C115 C111 C112 C118 176.5(4) . . . . ?
C118 C112 C113 C114 134.0(4) . . . . ?
C118 C112 C113 O142 15.2(5) . . . . ?
C119 C108 C109 C110 -173.0(5) . . . . ?
C119 C108 C109 O124 12.5(7) . . . . ?
C120 C104 C105 C106 -123.6(4) . . . . ?
C120 C104 C105 O121 -6.4(3) . . . . ?
C120 C104 O134 C135 -148.5(3) . . . . ?
C126 C128 C129 C130 -177.8(5) . . . . ?
C126 C128 C133 C132 179.6(5) . . . . ?
C128 C126 O125 C102 177.7(3) . . . . ?
C128 C129 C130 C131 -3.4(9) . . . . ?
C129 C128 C133 C132 0.4(8) . . . . ?
C129 C130 C131 C132 3.6(10) . . . . ?
C130 C131 C132 C133 -1.9(11) . . . . ?
C131 C132 C133 C128 -0.2(10) . . . . ?
C133 C128 C129 C130 1.4(8) . . . . ?
C137 C135 O134 C104 175.8(3) . . . . ?
C143 C145 C147 C148 178.0(3) . . . . ?
C143 C145 C147 N154 53.4(4) . . . . ?
C145 C143 O142 C113 168.3(3) . . . . ?
C145 C147 C148 C149 -90.4(4) . . . . ?
C145 C147 C148 C153 80.9(4) . . . . ?
C145 C147 N154 C155 -139.4(3) . . . . ?
C147 C148 C149 C150 170.1(4) . . . . ?
C147 C148 C153 C152 -170.8(4) . . . . ?
C148 C147 N154 C155 100.2(4) . . . . ?
C148 C149 C150 C151 0.0(6) . . . . ?
C149 C148 C153 C152 0.9(6) . . . . ?
C149 C150 C151 C152 1.8(6) . . . . ?
C150 C151 C152 C153 -2.2(7) . . . . ?
C151 C152 C153 C148 0.9(7) . . . . ?
C153 C148 C149 C150 -1.3(6) . . . . ?
C159 C158 O157 C155 177.5(4) . . . . ?
C160 C158 O157 C155 -66.3(5) . . . . ?
C161 C158 O157 C155 61.5(6) . . . . ?
N154 C147 C148 C149 31.6(5) . . . . ?
N154 C147 C148 C153 -157.1(3) . . . . ?
N154 C155 O157 C158 -175.7(3) . . . . ?
O121 C105 C106 C107 -109.7(5) . . . . ?
O122 C101 C102 C103 171.5(3) . . . . ?
O122 C101 C102 O125 53.1(4) . . . . ?
O122 C101 C114 C113 126.1(3) . . . . ?
O122 C101 C115 C111 -167.7(3) . . . . ?
O122 C101 C115 C116 66.2(5) . . . . ?
O122 C101 C115 C117 -48.1(4) . . . . ?
O12A C107 C108 C103 164.1(7) . . . . ?
O12A C107 C108 C109 40.4(7) . . . . ?
O12A C107 C108 C119 -72.6(7) . . . . ?
O12A C107 O123 C123 -132(9) . . . . ?
O124 C109 C110 C111 -126.2(6) . . . . ?
O124 C109 C110 O138 14(3) . . . . ?
O124 C109 C110 O13A -10.0(17) . . . . ?
O125 C102 C103 C104 -14.0(4) . . . . ?
O125 C102 C103 C108 -141.9(3) . . . . ?
O125 C126 C128 C129 157.9(4) . . . . ?
O125 C126 C128 C133 -21.2(6) . . . . ?
O127 C126 C128 C129 -18.9(6) . . . . ?
O127 C126 C128 C133 162.0(4) . . . . ?
O127 C126 O125 C102 -5.5(5) . . . . ?
O134 C104 C105 C106 128.5(4) . . . . ?
O134 C104 C105 O121 -114.3(3) . . . . ?
O134 C104 C120 O121 117.3(3) . . . . ?
O136 C135 O134 C104 -4.7(5) . . . . ?
O138 C110 C111 C112 109.1(12) . . . . ?
O138 C110 C111 C115 -77.0(12) . . . . ?
O138 C110 O13A C13A 60(4) . . . . ?
O142 C113 C114 C101 162.3(3) . . . . ?
O142 C143 C145 C147 63.3(4) . . . . ?
O142 C143 C145 O146 -174.0(3) . . . . ?
O144 C143 C145 C147 -119.3(4) . . . . ?
O144 C143 C145 O146 3.4(5) . . . . ?
O144 C143 O142 C113 -9.1(5) . . . . ?
O146 C145 C147 C148 56.3(4) . . . . ?
O146 C145 C147 N154 -68.3(4) . . . . ?
O156 C155 N154 C147 10.8(6) . . . . ?
O156 C155 O157 C158 3.4(7) . . . . ?
O157 C155 N154 C147 -170.0(3) . . . . ?
O80 C81 C82 O83A 1(2) . . . . ?
O80 C81 C82 C81A 52(2) . . . . ?
O80 C81 C82 O83 79(3) . . . . ?
C81 O80 C81A C82 42.0(16) . . . . ?
C81 C82 C81A O80 -35.8(14) . . . . ?
O83A C82 C81A O80 99.5(18) . . . . ?
C81A O80 C81 C82 -48.1(16) . . . . ?
O83 C82 C81A O80 161.8(18) . . . . ?
C91 O90 C91A C92 43.9(16) . . . . ?
C91 C92 C91A O90 -37.9(14) . . . . ?
O93 C92 C91 O90 76(3) . . . . ?
O93 C92 C91A O90 159.3(16) . . . . ?
C91A O90 C91 C92 -44.6(15) . . . . ?
C91A C92 C91 O90 48.3(18) . . . . ?
O93A C92 C91 O90 -3(2) . . . . ?
O93A C92 C91A O90 98.5(16) . . . . ?
O23B C7 C8 C3 163.9(8) . . . . ?
O23B C7 C8 C9 40.5(8) . . . . ?
O23B C7 C8 C19 -73.0(8) . . . . ?
O23B C7 O23A C23A -117(10) . . . . ?
O13A C110 C111 C112 114.6(7) . . . . ?
O13A C110 C111 C115 -71.5(7) . . . . ?
O13A C110 O138 C139 -130(14) . . . . ?
O123 C107 C108 C103 173(2) . . . . ?
O123 C107 C108 C109 49(2) . . . . ?
O123 C107 C108 C119 -64(2) . . . . ?
O123 C107 O12A C12A 36(5) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 940085'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_940086_THF
_audit_creation_date             2014-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'Cabazitaxel tetrahydrofurane solvate'
_chemical_formula_moiety         'C45 H57 N O14, 0.5(C7 H14.03 O2)'
_chemical_formula_sum            'C45 H57 N O14'
_chemical_formula_weight         835.91
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.778(5)
_cell_length_b                   17.208(7)
_cell_length_c                   12.339(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.747(5)
_cell_angle_gamma                90
_cell_volume                     2353.6(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.6800.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17853
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.873
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     0.753
_reflns_number_gt                6467
_reflns_number_total             8370
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2312 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.5(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0162P)²+2.8159P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O90(0.5) C92(0.5) C93(0.5) C96(0.5) H96A(0.5) H96B(0.5) C91(0.5)
 H91A(0.5) H91B(0.5) O98(0.5) C95(0.5) C97(0.5) H97A(0.5) H97B(0.5) C94(0.5)
 H94A(0.5) H94B(0.5)
 Fixed Uiso: H22(0.06) H46(0.096) H54(0.054) H2(0.041) H3(0.038) H5(0.043)
 H6A(0.046) H6B(0.046) H7(0.043) H10(0.053) H13(0.05) H14A(0.042) H14B(0.042)
 H16A(0.076) H16B(0.076) H16C(0.076) H17A(0.08) H17B(0.08) H17C(0.08)
 H18A(0.082) H18B(0.082) H18C(0.082) H19A(0.068) H19B(0.068) H19C(0.068)
 H20A(0.047) H20B(0.047) H29(0.059) H30(0.073) H31(0.079) H32(0.071) H33(0.059)
 H37A(0.062) H37B(0.062) H37C(0.062) H45(0.059) H47(0.056) H49(0.081)
 H50(0.092) H51(0.082) H52(0.071) H53(0.06) H59A(0.217) H59B(0.217) H59C(0.217)
 H60A(0.216) H60B(0.216) H60C(0.216) H61A(0.189) H61B(0.189) H61C(0.189)
 H23A(0.096) H23B(0.096) H23C(0.096) H38A(0.141) H38B(0.141) H38C(0.141)
 H96A(0.141) H96B(0.141) H91C(0.152) H91D(0.152) H91A(0.152) H91B(0.152)
 H97A(0.237) H97B(0.237) H94C(0.154) H94D(0.154) H94A(0.154) H94B(0.154)
 H94E(0.154) H94F(0.154)
 Fixed X: H22(1.0292) H46(1.1253) H54(0.8694) H2(1.0185) H3(1.0388) H5(0.8308)
 H6A(1.0013) H6B(1.0023) H7(1.1231) H10(1.294) H13(1.1424) H14A(0.9384)
 H14B(0.9715) H16A(1.2163) H16B(1.3239) H16C(1.1974) H17A(1.2317) H17B(1.3346)
 H17C(1.2115) H18A(1.2921) H18B(1.238) H18C(1.1535) H19A(1.0685) H19B(1.1274)
 H19C(0.9881) H20A(0.8347) H20B(0.7192) H29(0.6432) H30(0.4491) H31(0.385)
 H32(0.5068) H33(0.7018) H37A(0.6805) H37B(0.7868) H37C(0.7632) H45(1.031)
 H47(0.8442) H49(0.8868) H50(0.8003) H51(0.6798) H52(0.6394) H53(0.7272)
 H59A(0.816) H59B(0.7165) H59C(0.6757) H60A(0.8474) H60B(0.8297) H60C(0.9228)
 H61A(0.5638) H61B(0.6037) H61C(0.6339) H23A(1.2046) H23B(1.3361) H23C(1.2891)
 H38A(1.4711) H38B(1.577) H38C(1.4999) H96A(0.6357) H96B(0.5215) H91C(0.5499)
 H91D(0.407) H91A(0.388) H91B(0.5222) H97A(0.3247) H97B(0.3838) H94C(0.5655)
 H94D(0.4329) H94A(0.4135) H94B(0.5326) H94E(0.5477) H94F(0.4912)
 Fixed Y: H22(-0.1564) H46(0.1828) H54(0.1203) H2(-0.054) H3(0.0925)
 H5(0.2171) H6A(0.2665) H6B(0.2046) H7(0.1923) H10(0.1293) H13(0.0114)
 H14A(0.0285) H14B(-0.0431) H16A(-0.1516) H16B(-0.0906) H16C(-0.0768) H17A(-
 0.0636) H17B(-0.0979) H17C(-0.145) H18A(0.1752) H18B(0.1704) H18C(0.1962)
 H19A(-0.0091) H19B(0.0643) H19C(0.0659) H20A(0.0166) H20B(0.0595) H29(-0.1894)
 H30(-0.2125) H31(-0.1492) H32(-0.0603) H33(-0.0365) H37A(0.198) H37B(0.234)
 H37C(0.1422) H45(0.2394) H47(0.1764) H49(0.3327) H50(0.4458) H51(0.4429)
 H52(0.3263) H53(0.2135) H59A(-0.1051) H59B(-0.1655) H59C(-0.0843) H60A(-
 0.0827) H60B(-0.1649) H60C(-0.103) H61A(-0.0518) H61B(-0.1333) H61C(-0.0541)
 H23A(0.3044) H23B(0.2745) H23C(0.2634) H38A(0.1091) H38B(0.073) H38C(0.1448)
 H96A(0.184) H96B(0.2374) H91C(0.0942) H91D(0.0849) H91A(0.0943) H91B(0.1063)
 H97A(0.1215) H97B(0.0745) H94C(0.1254) H94D(0.1637) H94A(0.1455) H94B(0.0898)
 H94E(0.0959) H94F(0.1666)
 Fixed Z: H22(0.5309) H46(1.0685) H54(1.0198) H2(0.3974) H3(0.5012) H5(0.296)
 H6A(0.2945) H6B(0.198) H7(0.4404) H10(0.5679) H13(0.8161) H14A(0.6149)
 H14B(0.7022) H16A(0.5339) H16B(0.553) H16C(0.4527) H17A(0.7909) H17B(0.7468)
 H17C(0.7244) H18A(0.7074) H18B(0.8101) H18C(0.684) H19A(0.2486) H19B(0.2081)
 H19C(0.1973) H20A(0.2294) H20B(0.2476) H29(0.2394) H30(0.2472) H31(0.3794)
 H32(0.5049) H33(0.5025) H37A(0.5138) H37B(0.62) H37C(0.613) H45(0.8763)
 H47(0.8019) H49(0.8192) H50(0.8568) H51(0.9694) H52(1.0408) H53(1.0083)
 H59A(1.0903) H59B(1.0164) H59C(1.0549) H60A(0.8133) H60B(0.866) H60C(0.9446)
 H61A(0.8497) H61B(0.8116) H61C(0.759) H23A(0.3454) H23B(0.3544) H23C(0.4609)
 H38A(0.4954) H38B(0.6019) H38C(0.6216) H96A(0.3109) H96B(0.3072) H91C(0.0652)
 H91D(-0.0037) H91A(0.0093) H91B(0.0182) H97A(0.2308) H97B(0.1487) H94C(0.3252)
 H94D(0.2919) H94A(0.2714) H94B(0.2752) H94E(0.2799) H94F(0.3322)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O21 O 0.8169(4) 0.1311(3) 0.1788(3) 0.0450(11) Uani 1 1 d . . . . .
O22 O 1.0089(4) -0.1291(3) 0.5777(4) 0.0400(10) Uani 1 1 d . . . . .
H22 H 1.0292 -0.1564 0.5309 0.060 Uiso 1 1 calc GR . . . .
O23 O 1.2165(4) 0.1911(3) 0.3329(4) 0.0479(12) Uani 1 1 d . . . . .
O24 O 1.2921(5) 0.0258(3) 0.3766(5) 0.0603(14) Uani 1 1 d . . . . .
O25 O 0.8637(3) -0.0342(2) 0.4262(4) 0.0338(10) Uani 1 1 d . . . . .
O27 O 0.8627(4) -0.1401(3) 0.3171(4) 0.0435(11) Uani 1 1 d . . . . .
O34 O 0.8187(3) 0.1172(2) 0.4353(3) 0.0330(9) Uani 1 1 d . . . . .
O36 O 0.9310(4) 0.2223(3) 0.5088(3) 0.0394(10) Uani 1 1 d . . . . .
O38 O 1.4144(4) 0.0453(3) 0.5983(5) 0.0618(15) Uani 1 1 d . . . . .
O42 O 1.0342(4) 0.1059(3) 0.7830(4) 0.0430(11) Uani 1 1 d . . . . .
O44 O 1.1498(6) 0.0886(4) 0.9675(5) 0.0764(18) Uani 1 1 d . . . . .
O46 O 1.0655(5) 0.2119(4) 1.0390(4) 0.0641(15) Uani 1 1 d . . . . .
H46 H 1.1253 0.1828 1.0685 0.096 Uiso 1 1 calc GR . . . .
O56 O 0.7713(5) 0.0486(3) 0.7840(4) 0.0623(15) Uani 1 1 d . . . . .
O57 O 0.7745(5) 0.0057(3) 0.9593(4) 0.0520(13) Uani 1 1 d . . . . .
N54 N 0.8495(5) 0.1196(3) 0.9444(4) 0.0452(14) Uani 1 1 d . . . . .
H54 H 0.8694 0.1203 1.0198 0.054 Uiso 1 1 calc R . . . .
C1 C 1.0509(5) -0.0514(4) 0.5758(5) 0.0345(14) Uani 1 1 d . . . . .
C2 C 0.9908(5) -0.0210(4) 0.4504(5) 0.0340(14) Uani 1 1 d . . . . .
H2 H 1.0185 -0.0540 0.3974 0.041 Uiso 1 1 calc R . . . .
C3 C 1.0081(5) 0.0657(3) 0.4249(5) 0.0315(13) Uani 1 1 d . . . . .
H3 H 1.0388 0.0925 0.5012 0.038 Uiso 1 1 calc R . . . .
C4 C 0.8859(5) 0.1040(3) 0.3577(5) 0.0313(13) Uani 1 1 d . . . . .
C5 C 0.8833(6) 0.1756(4) 0.2815(5) 0.0356(14) Uani 1 1 d . . . . .
H5 H 0.8308 0.2171 0.2960 0.043 Uiso 1 1 calc R . . . .
C6 C 0.9999(6) 0.2103(4) 0.2771(5) 0.0383(15) Uani 1 1 d . . . . .
H6A H 1.0013 0.2665 0.2945 0.046 Uiso 1 1 calc R . . . .
H6B H 1.0023 0.2046 0.1980 0.046 Uiso 1 1 calc R . . . .
C7 C 1.1116(6) 0.1721(4) 0.3614(5) 0.0356(14) Uani 1 1 d . . . . .
H7 H 1.1231 0.1923 0.4404 0.043 Uiso 1 1 calc R . . . .
C8 C 1.1025(6) 0.0817(4) 0.3634(5) 0.0368(15) Uani 1 1 d . . . . .
C9 C 1.2330(6) 0.0546(4) 0.4295(6) 0.0445(17) Uani 1 1 d . . . . .
C10 C 1.2934(5) 0.0716(4) 0.5571(6) 0.0439(16) Uani 1 1 d . . . . .
H10 H 1.2940 0.1293 0.5679 0.053 Uiso 1 1 calc R . . . .
C11 C 1.2259(5) 0.0357(4) 0.6295(6) 0.0400(16) Uani 1 1 d . . . . .
C12 C 1.1866(5) 0.0798(4) 0.6977(6) 0.0416(16) Uani 1 1 d . . . . .
C13 C 1.0979(6) 0.0439(4) 0.7477(6) 0.0416(16) Uani 1 1 d . . . . .
H13 H 1.1424 0.0114 0.8161 0.050 Uiso 1 1 calc R . . . .
C14 C 1.0052(5) -0.0056(4) 0.6602(5) 0.0348(14) Uani 1 1 d . . . . .
H14A H 0.9384 0.0285 0.6149 0.042 Uiso 1 1 calc R . . . .
H14B H 0.9715 -0.0431 0.7022 0.042 Uiso 1 1 calc R . . . .
C15 C 1.1912(5) -0.0506(4) 0.6145(6) 0.0410(16) Uani 1 1 d . . . . .
C16 C 1.2363(6) -0.0965(4) 0.5310(7) 0.0505(18) Uani 1 1 d . . . . .
H16A H 1.2163 -0.1516 0.5339 0.076 Uiso 1 1 calc GR . . . .
H16B H 1.3239 -0.0906 0.5530 0.076 Uiso 1 1 calc GR . . . .
H16C H 1.1974 -0.0768 0.4527 0.076 Uiso 1 1 calc GR . . . .
C17 C 1.2473(6) -0.0931(5) 0.7295(7) 0.0533(19) Uani 1 1 d . . . . .
H17A H 1.2317 -0.0636 0.7909 0.080 Uiso 1 1 calc GR . . . .
H17B H 1.3346 -0.0979 0.7468 0.080 Uiso 1 1 calc GR . . . .
H17C H 1.2115 -0.1450 0.7244 0.080 Uiso 1 1 calc GR . . . .
C18 C 1.2204(6) 0.1625(5) 0.7273(7) 0.0547(19) Uani 1 1 d . . . . .
H18A H 1.2921 0.1752 0.7074 0.082 Uiso 1 1 calc GR . . . .
H18B H 1.2380 0.1704 0.8101 0.082 Uiso 1 1 calc GR . . . .
H18C H 1.1535 0.1962 0.6840 0.082 Uiso 1 1 calc GR . . . .
C19 C 1.0687(7) 0.0477(4) 0.2439(6) 0.0452(17) Uani 1 1 d . . . . .
H19A H 1.0685 -0.0091 0.2486 0.068 Uiso 1 1 calc GR . . . .
H19B H 1.1274 0.0643 0.2081 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.9881 0.0659 0.1973 0.068 Uiso 1 1 calc GR . . . .
C20 C 0.8029(6) 0.0662(4) 0.2482(5) 0.0395(15) Uani 1 1 d . . . . .
H20A H 0.8347 0.0166 0.2294 0.047 Uiso 1 1 calc R . . . .
H20B H 0.7192 0.0595 0.2476 0.047 Uiso 1 1 calc R . . . .
C26 C 0.8138(5) -0.0986(4) 0.3676(5) 0.0348(14) Uani 1 1 d . . . . .
C28 C 0.6901(5) -0.1107(4) 0.3698(6) 0.0391(15) Uani 1 1 d . . . . .
C29 C 0.6164(6) -0.1630(4) 0.2940(6) 0.0488(18) Uani 1 1 d . . . . .
H29 H 0.6432 -0.1894 0.2394 0.059 Uiso 1 1 calc R . . . .
C30 C 0.5012(6) -0.1766(5) 0.2989(7) 0.061(2) Uani 1 1 d . . . . .
H30 H 0.4491 -0.2125 0.2472 0.073 Uiso 1 1 calc R . . . .
C31 C 0.4633(6) -0.1389(6) 0.3769(7) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.3850 -0.1492 0.3794 0.079 Uiso 1 1 calc R . . . .
C32 C 0.5353(6) -0.0868(5) 0.4515(8) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.5068 -0.0603 0.5049 0.071 Uiso 1 1 calc R . . . .
C33 C 0.6505(6) -0.0723(4) 0.4497(7) 0.0489(18) Uani 1 1 d . . . . .
H33 H 0.7018 -0.0365 0.5025 0.059 Uiso 1 1 calc R . . . .
C35 C 0.8476(5) 0.1799(4) 0.5029(5) 0.0339(14) Uani 1 1 d . . . . .
C37 C 0.7622(6) 0.1893(4) 0.5680(5) 0.0414(16) Uani 1 1 d . . . . .
H37A H 0.6805 0.1980 0.5138 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.7868 0.2340 0.6200 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.7632 0.1422 0.6130 0.062 Uiso 1 1 calc GR . . . .
C43 C 1.0727(7) 0.1233(5) 0.8950(6) 0.0509(18) Uani 1 1 d . . . . .
C45 C 1.0138(7) 0.1951(4) 0.9209(5) 0.0488(18) Uani 1 1 d . . . . .
H45 H 1.0310 0.2394 0.8763 0.059 Uiso 1 1 calc R . . . .
C47 C 0.8775(7) 0.1861(4) 0.8867(5) 0.0464(17) Uani 1 1 d . . . . .
H47 H 0.8442 0.1764 0.8019 0.056 Uiso 1 1 calc R . . . .
C48 C 0.8189(7) 0.2602(4) 0.9123(5) 0.0484(18) Uani 1 1 d . . . . .
C49 C 0.8376(8) 0.3308(5) 0.8663(8) 0.067(2) Uani 1 1 d . . . . .
H49 H 0.8868 0.3327 0.8192 0.081 Uiso 1 1 calc R . . . .
C50 C 0.7858(9) 0.3979(5) 0.8880(9) 0.077(3) Uani 1 1 d . . . . .
H50 H 0.8003 0.4458 0.8568 0.092 Uiso 1 1 calc R . . . .
C51 C 0.7142(9) 0.3962(5) 0.9535(8) 0.068(2) Uani 1 1 d . . . . .
H51 H 0.6798 0.4429 0.9694 0.082 Uiso 1 1 calc R . . . .
C52 C 0.6916(8) 0.3277(5) 0.9966(6) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.6394 0.3263 1.0408 0.071 Uiso 1 1 calc R . . . .
C53 C 0.7434(7) 0.2609(5) 0.9769(6) 0.0501(18) Uani 1 1 d . . . . .
H53 H 0.7272 0.2135 1.0083 0.060 Uiso 1 1 calc R . . . .
C55 C 0.7948(6) 0.0579(4) 0.8868(5) 0.0408(16) Uani 1 1 d . . . . .
C58 C 0.7405(13) -0.0736(6) 0.9216(8) 0.097(4) Uani 1 1 d . . . . .
C59 C 0.7369(16) -0.1103(7) 1.0301(8) 0.145(7) Uani 1 1 d . . . . .
H59A H 0.8160 -0.1051 1.0903 0.217 Uiso 1 1 calc GR . . . .
H59B H 0.7165 -0.1655 1.0164 0.217 Uiso 1 1 calc GR . . . .
H59C H 0.6757 -0.0843 1.0549 0.217 Uiso 1 1 calc GR . . . .
C60 C 0.8451(18) -0.1095(7) 0.8826(12) 0.144(6) Uani 1 1 d . . . . .
H60A H 0.8474 -0.0827 0.8133 0.216 Uiso 1 1 calc GR . . . .
H60B H 0.8297 -0.1649 0.8660 0.216 Uiso 1 1 calc GR . . . .
H60C H 0.9228 -0.1030 0.9446 0.216 Uiso 1 1 calc GR . . . .
C61 C 0.6262(13) -0.0786(8) 0.8279(10) 0.126(5) Uani 1 1 d . . . . .
H61A H 0.5638 -0.0518 0.8497 0.189 Uiso 1 1 calc GR . . . .
H61B H 0.6037 -0.1333 0.8116 0.189 Uiso 1 1 calc GR . . . .
H61C H 0.6339 -0.0541 0.7590 0.189 Uiso 1 1 calc GR . . . .
C23A C 1.2653(8) 0.2639(5) 0.3767(8) 0.064(2) Uani 1 1 d . . . . .
H23A H 1.2046 0.3044 0.3454 0.096 Uiso 1 1 calc GR . . . .
H23B H 1.3361 0.2745 0.3544 0.096 Uiso 1 1 calc GR . . . .
H23C H 1.2891 0.2634 0.4609 0.096 Uiso 1 1 calc GR . . . .
C38A C 1.4968(8) 0.0969(6) 0.5778(11) 0.094(4) Uani 1 1 d . . . . .
H38A H 1.4711 0.1091 0.4954 0.141 Uiso 1 1 calc GR . . . .
H38B H 1.5770 0.0730 0.6019 0.141 Uiso 1 1 calc GR . . . .
H38C H 1.4999 0.1448 0.6216 0.141 Uiso 1 1 calc GR . . . .
O90 O 0.4464(18) 0.0816(17) 0.1894(17) 0.128(8) Uani 0.5 1 d . . P A 1
C92 C 0.454(3) 0.188(2) 0.069(3) 0.130(13) Uani 0.5 1 d . . P . .
C93 C 0.530(2) 0.2087(19) 0.166(3) 0.108(9) Uani 0.5 1 d . . P A .
C96 C 0.549(3) 0.1946(18) 0.269(3) 0.118(9) Uani 0.5 1 d . . P A -1
H96A H 0.6357 0.1840 0.3109 0.141 Uiso 0.5 1 calc R . P A -1
H96B H 0.5215 0.2374 0.3072 0.141 Uiso 0.5 1 calc R . P A -1
C91 C 0.468(2) 0.108(2) 0.065(2) 0.127(10) Uani 0.5 1 d . . P A .
H91C H 0.5499 0.0942 0.0652 0.152 Uiso 0.51(12) 1 calc R . P B 1
H91D H 0.4070 0.0849 -0.0037 0.152 Uiso 0.51(12) 1 calc R . P B 1
H91A H 0.3880 0.0943 0.0093 0.152 Uiso 0.5 1 calc R . P B -2
H91B H 0.5222 0.1063 0.0182 0.152 Uiso 0.5 1 calc R . P B -2
O98 O 0.375(4) 0.1926(14) 0.120(2) 0.226(17) Uani 0.5 1 d . . P A 2
C95 C 0.495(2) 0.0455(16) 0.117(2) 0.091(6) Uani 0.5 1 d . . P A -2
C97 C 0.385(5) 0.123(4) 0.192(4) 0.20(2) Uani 0.5 1 d . . P A 2
H97A H 0.3247 0.1215 0.2308 0.237 Uiso 0.5 1 calc R . P A 2
H97B H 0.3838 0.0745 0.1487 0.237 Uiso 0.5 1 calc R . P A 2
C94 C 0.493(3) 0.1413(17) 0.261(3) 0.129(13) Uani 0.5 1 d . . P . .
H94C H 0.5655 0.1254 0.3252 0.154 Uiso 0.51(12) 1 calc R . P A 1
H94D H 0.4329 0.1637 0.2919 0.154 Uiso 0.51(12) 1 calc R . P B 1
H94A H 0.4135 0.1455 0.2714 0.154 Uiso 0.5 1 calc R . P A -1
H94B H 0.5326 0.0898 0.2752 0.154 Uiso 0.5 1 calc R . P A -1
H94E H 0.5477 0.0959 0.2799 0.154 Uiso 0.49(12) 1 calc R . P B 2
H94F H 0.4912 0.1666 0.3322 0.154 Uiso 0.49(12) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O21 C5 1.461(7) . ?
O21 C20 1.451(8) . ?
O22 H22 0.8400 . ?
O22 C1 1.428(8) . ?
O23 C7 1.432(7) . ?
O23 C23A 1.408(10) . ?
O24 C9 1.210(7) . ?
O25 C2 1.442(7) . ?
O25 C26 1.346(8) . ?
O27 C26 1.214(7) . ?
O34 C4 1.452(6) . ?
O34 C35 1.336(8) . ?
O36 C35 1.205(7) . ?
O38 C10 1.417(8) . ?
O38 C38A 1.401(9) . ?
O42 C13 1.453(8) . ?
O42 C43 1.335(8) . ?
O44 C43 1.196(9) . ?
O46 H46 0.8400 . ?
O46 C45 1.406(8) . ?
O56 C55 1.215(7) . ?
O57 C55 1.344(8) . ?
O57 C58 1.454(11) . ?
N54 H54 0.8800 . ?
N54 C47 1.444(9) . ?
N54 C55 1.318(9) . ?
C1 C2 1.558(8) . ?
C1 C14 1.541(9) . ?
C1 C15 1.559(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.552(9) . ?
C3 H3 1.0000 . ?
C3 C4 1.545(8) . ?
C3 C8 1.568(7) . ?
C4 C5 1.543(9) . ?
C4 C20 1.520(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.515(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(9) . ?
C7 H7 1.0000 . ?
C7 C8 1.561(9) . ?
C8 C9 1.548(9) . ?
C8 C19 1.510(9) . ?
C9 C10 1.521(10) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(9) . ?
C11 C12 1.326(9) . ?
C11 C15 1.535(10) . ?
C12 C13 1.514(9) . ?
C12 C18 1.489(10) . ?
C13 H13 1.0000 . ?
C13 C14 1.512(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(10) . ?
C15 C17 1.533(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 C28 1.481(8) . ?
C28 C29 1.375(10) . ?
C28 C33 1.392(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.355(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(9) . ?
C33 H33 0.9500 . ?
C35 C37 1.494(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 C45 1.503(11) . ?
C45 H45 1.0000 . ?
C45 C47 1.523(10) . ?
C47 H47 1.0000 . ?
C47 C48 1.532(11) . ?
C48 C49 1.390(11) . ?
C48 C53 1.380(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.351(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.355(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.362(11) . ?
C53 H53 0.9500 . ?
C58 C59 1.493(13) . ?
C58 C60 1.59(2) . ?
C58 C61 1.451(16) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
O90 C91 1.71(4) . ?
O90 C94 1.34(4) . ?
C92 C93 1.28(4) . ?
C92 C91 1.38(5) . ?
C92 O98 1.30(5) . ?
C93 C96 1.24(4) . ?
C93 O98 1.75(5) . ?
C93 C94 1.81(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C94 1.12(3) . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C95 1.24(4) . ?
O98 C97 1.46(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C94 1.30(6) . ?
C94 H94C 0.9900 . ?
C94 H94D 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 H94E 0.9900 . ?
C94 H94F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O21 C5 91.5(4) . . ?
C1 O22 H22 109.5 . . ?
C23A O23 C7 112.4(5) . . ?
C26 O25 C2 118.4(4) . . ?
C35 O34 C4 117.2(5) . . ?
C38A O38 C10 114.0(6) . . ?
C43 O42 C13 116.5(5) . . ?
C45 O46 H46 109.5 . . ?
C55 O57 C58 120.4(6) . . ?
C47 N54 H54 119.2 . . ?
C55 N54 H54 119.2 . . ?
C55 N54 C47 121.6(5) . . ?
O22 C1 C2 106.7(5) . . ?
O22 C1 C14 105.4(4) . . ?
O22 C1 C15 109.9(5) . . ?
C2 C1 C15 112.3(5) . . ?
C14 C1 C2 110.8(5) . . ?
C14 C1 C15 111.4(5) . . ?
O25 C2 C1 104.1(4) . . ?
O25 C2 H2 108.7 . . ?
O25 C2 C3 107.8(5) . . ?
C1 C2 H2 108.7 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 108.7 . . ?
C2 C3 H3 106.5 . . ?
C2 C3 C8 115.4(5) . . ?
C4 C3 C2 110.9(5) . . ?
C4 C3 H3 106.5 . . ?
C4 C3 C8 110.4(4) . . ?
C8 C3 H3 106.5 . . ?
O34 C4 C3 109.2(4) . . ?
O34 C4 C5 112.0(4) . . ?
O34 C4 C20 108.8(5) . . ?
C5 C4 C3 119.4(5) . . ?
C20 C4 C3 119.8(5) . . ?
C20 C4 C5 85.8(4) . . ?
O21 C5 C4 90.3(4) . . ?
O21 C5 H5 110.4 . . ?
O21 C5 C6 113.6(5) . . ?
C4 C5 H5 110.4 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 110.4 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.0(5) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
O23 C7 C6 110.6(5) . . ?
O23 C7 H7 108.5 . . ?
O23 C7 C8 107.5(5) . . ?
C6 C7 H7 108.5 . . ?
C6 C7 C8 113.1(5) . . ?
C8 C7 H7 108.5 . . ?
C7 C8 C3 104.3(4) . . ?
C9 C8 C3 115.7(5) . . ?
C9 C8 C7 104.3(5) . . ?
C19 C8 C3 114.1(5) . . ?
C19 C8 C7 111.5(5) . . ?
C19 C8 C9 106.6(5) . . ?
O24 C9 C8 119.2(7) . . ?
O24 C9 C10 119.0(6) . . ?
C10 C9 C8 121.4(5) . . ?
O38 C10 C9 111.8(6) . . ?
O38 C10 H10 108.0 . . ?
O38 C10 C11 108.9(5) . . ?
C9 C10 H10 108.0 . . ?
C11 C10 C9 112.2(5) . . ?
C11 C10 H10 108.0 . . ?
C10 C11 C15 119.7(6) . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 C15 119.6(5) . . ?
C11 C12 C13 117.5(6) . . ?
C11 C12 C18 125.5(6) . . ?
C18 C12 C13 117.0(6) . . ?
O42 C13 C12 108.7(5) . . ?
O42 C13 H13 109.5 . . ?
O42 C13 C14 107.8(5) . . ?
C12 C13 H13 109.5 . . ?
C14 C13 C12 111.7(5) . . ?
C14 C13 H13 109.5 . . ?
C1 C14 H14A 108.3 . . ?
C1 C14 H14B 108.3 . . ?
C13 C14 C1 116.0(5) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C11 C15 C1 104.8(5) . . ?
C16 C15 C1 111.3(6) . . ?
C16 C15 C11 116.3(5) . . ?
C16 C15 C17 103.8(6) . . ?
C17 C15 C1 111.1(5) . . ?
C17 C15 C11 109.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O21 C20 C4 91.6(5) . . ?
O21 C20 H20A 113.4 . . ?
O21 C20 H20B 113.4 . . ?
C4 C20 H20A 113.4 . . ?
C4 C20 H20B 113.4 . . ?
H20A C20 H20B 110.7 . . ?
O25 C26 C28 111.1(5) . . ?
O27 C26 O25 124.3(6) . . ?
O27 C26 C28 124.6(6) . . ?
C29 C28 C26 118.5(6) . . ?
C29 C28 C33 120.5(6) . . ?
C33 C28 C26 120.9(6) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(7) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(8) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.3(7) . . ?
C32 C33 H33 120.3 . . ?
O34 C35 C37 110.3(6) . . ?
O36 C35 O34 123.9(5) . . ?
O36 C35 C37 125.8(6) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O42 C43 C45 112.6(6) . . ?
O44 C43 O42 124.6(8) . . ?
O44 C43 C45 122.7(7) . . ?
O46 C45 C43 108.6(6) . . ?
O46 C45 H45 108.4 . . ?
O46 C45 C47 110.8(6) . . ?
C43 C45 H45 108.4 . . ?
C43 C45 C47 112.1(6) . . ?
C47 C45 H45 108.4 . . ?
N54 C47 C45 109.8(6) . . ?
N54 C47 H47 108.1 . . ?
N54 C47 C48 111.4(5) . . ?
C45 C47 H47 108.1 . . ?
C45 C47 C48 111.4(6) . . ?
C48 C47 H47 108.1 . . ?
C49 C48 C47 119.9(7) . . ?
C53 C48 C47 123.3(6) . . ?
C53 C48 C49 116.7(8) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(8) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(9) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(8) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.2 . . ?
C52 C53 C48 121.7(7) . . ?
C52 C53 H53 119.2 . . ?
O56 C55 O57 125.3(6) . . ?
O56 C55 N54 124.5(6) . . ?
N54 C55 O57 110.1(5) . . ?
O57 C58 C59 101.4(8) . . ?
O57 C58 C60 107.6(10) . . ?
C59 C58 C60 111.5(12) . . ?
C61 C58 O57 113.0(10) . . ?
C61 C58 C59 113.0(11) . . ?
C61 C58 C60 109.9(11) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O23 C23A H23A 109.5 . . ?
O23 C23A H23B 109.5 . . ?
O23 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O38 C38A H38A 109.5 . . ?
O38 C38A H38B 109.5 . . ?
O38 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C94 O90 C91 103(2) . . ?
C93 C92 C91 105(3) . . ?
C93 C92 O98 86(3) . . ?
O98 C92 C91 102(2) . . ?
C92 C93 O98 47.7(17) . . ?
C92 C93 C94 100(2) . . ?
C96 C93 C92 137(3) . . ?
C96 C93 C94 37.5(17) . . ?
O98 C93 C94 69.3(16) . . ?
C93 C96 H96A 111.8 . . ?
C93 C96 H96B 111.8 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 C93 100(3) . . ?
C94 C96 H96A 111.8 . . ?
C94 C96 H96B 111.8 . . ?
O90 C91 H91C 111.8 . . ?
O90 C91 H91D 111.8 . . ?
C92 C91 O90 100(3) . . ?
C92 C91 H91C 111.8 . . ?
C92 C91 H91D 111.8 . . ?
C92 C91 H91A 99.6 . . ?
C92 C91 H91B 99.6 . . ?
H91C C91 H91D 109.5 . . ?
H91A C91 H91B 104.1 . . ?
C95 C91 C92 149(3) . . ?
C95 C91 H91A 99.6 . . ?
C95 C91 H91B 99.6 . . ?
C92 O98 C93 47(2) . . ?
C92 O98 C97 108(4) . . ?
C97 O98 C93 94(3) . . ?
O98 C97 H97A 112.9 . . ?
O98 C97 H97B 112.9 . . ?
H97A C97 H97B 110.4 . . ?
C94 C97 O98 94(5) . . ?
C94 C97 H97A 112.9 . . ?
C94 C97 H97B 112.9 . . ?
O90 C94 C93 102(2) . . ?
O90 C94 H94C 111.4 . . ?
O90 C94 H94D 111.4 . . ?
O90 C94 H94A 87.0 . . ?
O90 C94 H94B 59.8 . . ?
C93 C94 H94C 111.4 . . ?
C93 C94 H94D 111.4 . . ?
C93 C94 H94A 119.2 . . ?
C93 C94 H94B 119.2 . . ?
C93 C94 H94E 112.3 . . ?
C93 C94 H94F 112.3 . . ?
C96 C94 O90 142(3) . . ?
C96 C94 C93 43(2) . . ?
C96 C94 H94C 80.1 . . ?
C96 C94 H94D 97.3 . . ?
C96 C94 H94A 119.2 . . ?
C96 C94 H94B 119.2 . . ?
C97 C94 C93 97(3) . . ?
C97 C94 H94E 112.3 . . ?
C97 C94 H94F 112.3 . . ?
H94C C94 H94D 109.3 . . ?
H94C C94 H94A 120.7 . . ?
H94C C94 H94B 51.7 . . ?
H94D C94 H94A 24.4 . . ?
H94D C94 H94B 129.3 . . ?
H94A C94 H94B 116.8 . . ?
H94E C94 H94F 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 C5 C6 C7 -110.6(6) . . . . ?
O22 C1 C2 O25 53.4(5) . . . . ?
O22 C1 C2 C3 173.1(4) . . . . ?
O22 C1 C14 C13 131.1(5) . . . . ?
O22 C1 C15 C11 -170.3(5) . . . . ?
O22 C1 C15 C16 63.2(7) . . . . ?
O22 C1 C15 C17 -52.0(7) . . . . ?
O23 C7 C8 C3 166.0(5) . . . . ?
O23 C7 C8 C9 44.3(6) . . . . ?
O23 C7 C8 C19 -70.4(7) . . . . ?
O24 C9 C10 O38 -3.8(9) . . . . ?
O24 C9 C10 C11 -126.4(6) . . . . ?
O25 C2 C3 C4 -12.8(6) . . . . ?
O25 C2 C3 C8 -139.3(5) . . . . ?
O25 C26 C28 C29 165.7(6) . . . . ?
O25 C26 C28 C33 -16.9(8) . . . . ?
O27 C26 C28 C29 -12.4(9) . . . . ?
O27 C26 C28 C33 165.0(6) . . . . ?
O34 C4 C5 O21 -115.7(5) . . . . ?
O34 C4 C5 C6 126.5(5) . . . . ?
O34 C4 C20 O21 118.9(5) . . . . ?
O38 C10 C11 C12 112.8(7) . . . . ?
O38 C10 C11 C15 -73.6(7) . . . . ?
O42 C13 C14 C1 155.3(5) . . . . ?
O42 C43 C45 O46 -176.0(5) . . . . ?
O42 C43 C45 C47 61.3(7) . . . . ?
O44 C43 C45 O46 0.5(10) . . . . ?
O44 C43 C45 C47 -122.2(7) . . . . ?
O46 C45 C47 N54 -64.6(7) . . . . ?
O46 C45 C47 C48 59.2(7) . . . . ?
N54 C47 C48 C49 178.6(6) . . . . ?
N54 C47 C48 C53 -3.6(9) . . . . ?
C1 C2 C3 C4 -130.6(5) . . . . ?
C1 C2 C3 C8 102.9(6) . . . . ?
C2 O25 C26 O27 -12.8(8) . . . . ?
C2 O25 C26 C28 169.1(5) . . . . ?
C2 C1 C14 C13 -113.9(6) . . . . ?
C2 C1 C15 C11 71.1(7) . . . . ?
C2 C1 C15 C16 -55.4(7) . . . . ?
C2 C1 C15 C17 -170.5(6) . . . . ?
C2 C3 C4 O34 74.3(6) . . . . ?
C2 C3 C4 C5 -155.1(5) . . . . ?
C2 C3 C4 C20 -52.0(7) . . . . ?
C2 C3 C8 C7 -173.9(5) . . . . ?
C2 C3 C8 C9 -60.0(7) . . . . ?
C2 C3 C8 C19 64.2(7) . . . . ?
C3 C4 C5 O21 115.0(5) . . . . ?
C3 C4 C5 C6 -2.8(8) . . . . ?
C3 C4 C20 O21 -114.6(5) . . . . ?
C3 C8 C9 O24 140.7(6) . . . . ?
C3 C8 C9 C10 -46.2(8) . . . . ?
C4 O34 C35 O36 -5.7(8) . . . . ?
C4 O34 C35 C37 174.2(5) . . . . ?
C4 C3 C8 C7 59.3(6) . . . . ?
C4 C3 C8 C9 173.2(5) . . . . ?
C4 C3 C8 C19 -62.6(7) . . . . ?
C4 C5 C6 C7 -5.4(8) . . . . ?
C5 O21 C20 C4 -7.5(5) . . . . ?
C5 C4 C20 O21 7.1(4) . . . . ?
C5 C6 C7 O23 164.1(5) . . . . ?
C5 C6 C7 C8 43.5(7) . . . . ?
C6 C7 C8 C3 -71.6(6) . . . . ?
C6 C7 C8 C9 166.6(5) . . . . ?
C6 C7 C8 C19 52.0(7) . . . . ?
C7 C8 C9 O24 -105.4(7) . . . . ?
C7 C8 C9 C10 67.6(7) . . . . ?
C8 C3 C4 O34 -156.4(5) . . . . ?
C8 C3 C4 C5 -25.8(7) . . . . ?
C8 C3 C4 C20 77.2(7) . . . . ?
C8 C9 C10 O38 -176.9(5) . . . . ?
C8 C9 C10 C11 60.5(8) . . . . ?
C9 C10 C11 C12 -123.0(7) . . . . ?
C9 C10 C11 C15 50.7(7) . . . . ?
C10 C11 C12 C13 167.3(6) . . . . ?
C10 C11 C12 C18 -11.3(10) . . . . ?
C10 C11 C15 C1 -119.2(6) . . . . ?
C10 C11 C15 C16 4.1(8) . . . . ?
C10 C11 C15 C17 121.4(6) . . . . ?
C11 C12 C13 O42 -159.6(5) . . . . ?
C11 C12 C13 C14 -40.8(8) . . . . ?
C12 C11 C15 C1 54.5(7) . . . . ?
C12 C11 C15 C16 177.8(6) . . . . ?
C12 C11 C15 C17 -64.9(7) . . . . ?
C12 C13 C14 C1 35.9(7) . . . . ?
C13 O42 C43 O44 -4.7(10) . . . . ?
C13 O42 C43 C45 171.8(5) . . . . ?
C14 C1 C2 O25 -60.9(6) . . . . ?
C14 C1 C2 C3 58.9(6) . . . . ?
C14 C1 C15 C11 -53.9(6) . . . . ?
C14 C1 C15 C16 179.6(5) . . . . ?
C14 C1 C15 C17 64.5(7) . . . . ?
C15 C1 C2 O25 173.8(5) . . . . ?
C15 C1 C2 C3 -66.5(7) . . . . ?
C15 C1 C14 C13 11.9(7) . . . . ?
C15 C11 C12 C13 -6.4(8) . . . . ?
C15 C11 C12 C18 175.1(6) . . . . ?
C18 C12 C13 O42 19.0(7) . . . . ?
C18 C12 C13 C14 137.9(6) . . . . ?
C19 C8 C9 O24 12.7(8) . . . . ?
C19 C8 C9 C10 -174.2(5) . . . . ?
C20 O21 C5 C4 7.4(4) . . . . ?
C20 O21 C5 C6 130.9(5) . . . . ?
C20 C4 C5 O21 -7.1(4) . . . . ?
C20 C4 C5 C6 -124.9(6) . . . . ?
C26 O25 C2 C1 -97.4(6) . . . . ?
C26 O25 C2 C3 135.9(5) . . . . ?
C26 C28 C29 C30 177.6(6) . . . . ?
C26 C28 C33 C32 -178.0(6) . . . . ?
C28 C29 C30 C31 -0.1(11) . . . . ?
C29 C28 C33 C32 -0.6(10) . . . . ?
C29 C30 C31 C32 0.5(13) . . . . ?
C30 C31 C32 C33 -1.0(13) . . . . ?
C31 C32 C33 C28 1.0(12) . . . . ?
C33 C28 C29 C30 0.1(10) . . . . ?
C35 O34 C4 C3 80.8(6) . . . . ?
C35 O34 C4 C5 -53.7(6) . . . . ?
C35 O34 C4 C20 -146.8(5) . . . . ?
C43 O42 C13 C12 -100.1(6) . . . . ?
C43 O42 C13 C14 138.7(5) . . . . ?
C43 C45 C47 N54 56.9(7) . . . . ?
C43 C45 C47 C48 -179.3(5) . . . . ?
C45 C47 C48 C49 55.7(8) . . . . ?
C45 C47 C48 C53 -126.6(7) . . . . ?
C47 N54 C55 O56 5.6(11) . . . . ?
C47 N54 C55 O57 -177.4(6) . . . . ?
C47 C48 C49 C50 179.9(8) . . . . ?
C47 C48 C53 C52 -179.1(7) . . . . ?
C48 C49 C50 C51 -0.9(15) . . . . ?
C49 C48 C53 C52 -1.3(10) . . . . ?
C49 C50 C51 C52 -1.1(15) . . . . ?
C50 C51 C52 C53 1.8(13) . . . . ?
C51 C52 C53 C48 -0.6(12) . . . . ?
C53 C48 C49 C50 2.0(12) . . . . ?
C55 O57 C58 C59 176.1(10) . . . . ?
C55 O57 C58 C60 58.9(11) . . . . ?
C55 O57 C58 C61 -62.7(13) . . . . ?
C55 N54 C47 C45 -114.4(7) . . . . ?
C55 N54 C47 C48 121.8(7) . . . . ?
C58 O57 C55 O56 10.9(12) . . . . ?
C58 O57 C55 N54 -166.1(8) . . . . ?
C23A O23 C7 C6 82.8(7) . . . . ?
C23A O23 C7 C8 -153.3(6) . . . . ?
C38A O38 C10 C9 82.8(9) . . . . ?
C38A O38 C10 C11 -152.7(8) . . . . ?
C92 C93 C96 C94 15(6) . . . . ?
C92 C93 O98 C97 111(4) . . . . ?
C92 C93 C94 O90 26(3) . . . . ?
C92 C93 C94 C96 -169(4) . . . . ?
C92 C93 C94 C97 -20(4) . . . . ?
C92 O98 C97 C94 66(4) . . . . ?
C93 C92 C91 O90 56(3) . . . . ?
C93 C92 C91 C95 30(7) . . . . ?
C93 C92 O98 C97 -78(4) . . . . ?
C93 C96 C94 O90 25(6) . . . . ?
C93 C96 C94 C97 -42(5) . . . . ?
C93 O98 C97 C94 20(3) . . . . ?
C96 C93 O98 C92 -154(4) . . . . ?
C96 C93 O98 C97 -42(4) . . . . ?
C96 C93 C94 O90 -164(4) . . . . ?
C96 C93 C94 C97 150(4) . . . . ?
C91 O90 C94 C93 5(2) . . . . ?
C91 O90 C94 C96 -12(6) . . . . ?
C91 O90 C94 C97 94(4) . . . . ?
C91 C92 C93 C96 -61(6) . . . . ?
C91 C92 C93 O98 -101(3) . . . . ?
C91 C92 C93 C94 -51(3) . . . . ?
C91 C92 O98 C93 105(4) . . . . ?
C91 C92 O98 C97 27(4) . . . . ?
O98 C92 C93 C96 40(6) . . . . ?
O98 C92 C93 C94 50(3) . . . . ?
O98 C92 C91 O90 -33(3) . . . . ?
O98 C92 C91 C95 -59(7) . . . . ?
O98 C93 C96 C94 44(3) . . . . ?
O98 C93 C94 O90 63(2) . . . . ?
O98 C93 C94 C96 -132(3) . . . . ?
O98 C93 C94 C97 17(3) . . . . ?
O98 C97 C94 O90 -119(4) . . . . ?
O98 C97 C94 C93 -20(3) . . . . ?
O98 C97 C94 C96 8(6) . . . . ?
C94 O90 C91 C92 -34(3) . . . . ?
C94 O90 C91 C95 130(2) . . . . ?
C94 C93 O98 C92 -127(3) . . . . ?
C94 C93 O98 C97 -15(3) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 940086'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_940086_Acet
_audit_creation_date             2014-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        'Cabazitaxel Acetone Solvate'
_chemical_formula_moiety         'C45 H57 N O14, C3 H6 O'
_chemical_formula_sum            'C48 H63 N O15'
_chemical_formula_weight         893.99
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.725(2)
_cell_length_b                   17.328(3)
_cell_length_c                   12.449(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.453(2)
_cell_angle_gamma                90
_cell_volume                     2369.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8017.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20833
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.659
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.934
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                9022
_reflns_number_total             9446
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 4063 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9446
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0437P)²+0.3752P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H22(0.03) H46(0.047) H54(0.03) H2(0.019) H3(0.019) H5(0.024)
 H6A(0.024) H6B(0.024) H7(0.022) H10(0.024) H13(0.023) H14A(0.022) H14B(0.022)
 H16A(0.033) H16B(0.033) H16C(0.033) H17A(0.037) H17B(0.037) H17C(0.037)
 H18A(0.041) H18B(0.041) H18C(0.041) H19A(0.032) H19B(0.032) H19C(0.032)
 H20A(0.026) H20B(0.026) H29(0.03) H30(0.038) H31(0.04) H32(0.038) H33(0.031)
 H37A(0.038) H37B(0.038) H37C(0.038) H45(0.031) H47(0.029) H49(0.041) H50(0.05)
 H51(0.045) H52(0.04) H53(0.034) H59A(0.12) H59B(0.12) H59C(0.12) H60A(0.105)
 H60B(0.105) H60C(0.105) H61A(0.103) H61B(0.103) H61C(0.103) H23A(0.053)
 H23B(0.053) H23C(0.053) H38A(0.05) H38B(0.05) H38C(0.05) H10A(0.113)
 H10B(0.113) H10C(0.113) H10D(0.075) H10E(0.075) H10F(0.075) H1BA(0.277)
 H1BB(0.277) H1BC(0.277) H1CA(0.277) H1CB(0.277) H1CC(0.277)
 Fixed X: H22(0.4723) H46(0.3635) H54(0.6346) H2(0.4867) H3(0.4641) H5(0.6727)
 H6A(0.5006) H6B(0.5021) H7(0.3773) H10(0.2064) H13(0.3577) H14A(0.5662)
 H14B(0.5348) H16A(0.3083) H16B(0.2842) H16C(0.1786) H17A(0.166) H17B(0.2782)
 H17C(0.2844) H18A(0.2074) H18B(0.2601) H18C(0.3469) H19A(0.3778) H19B(0.518)
 H19C(0.4365) H20A(0.6744) H20B(0.7895) H29(0.865) H30(1.0593) H31(1.1253)
 H32(0.9991) H33(0.8056) H37A(0.8188) H37B(0.7091) H37C(0.7332) H45(0.4627)
 H47(0.6543) H49(0.6018) H50(0.687) H51(0.8157) H52(0.8632) H53(0.7772)
 H59A(0.6885) H59B(0.7949) H59C(0.8279) H60A(0.9485) H60B(0.9202) H60C(0.885)
 H61A(0.675) H61B(0.6871) H61C(0.5919) H23A(0.2096) H23B(0.2953) H23C(0.1631)
 H38A(-0.0811) H38B(0.0092) H38C(0.0224) H10A(0.0524) H10B(0.0252) H10C(-
 0.0642) H10D(0.1362) H10E(-0.0025) H10F(0.1031) H1BA(0.0555) H1BB(-0.0562)
 H1BC(0.0787) H1CA(0.0088) H1CB(0.0301) H1CC(0.1373)
 Fixed Y: H22(0.0239) H46(0.368) H54(0.3002) H2(0.1263) H3(0.2721) H5(0.3979)
 H6A(0.4447) H6B(0.3821) H7(0.3714) H10(0.308) H13(0.1901) H14A(0.2098)
 H14B(0.1381) H16A(0.1013) H16B(0.0284) H16C(0.0904) H17A(0.0913) H17B(0.0324)
 H17C(0.1101) H18A(0.3549) H18B(0.3503) H18C(0.3759) H19A(0.242) H19B(0.2439)
 H19C(0.1696) H20A(0.1978) H20B(0.2411) H29(-0.01) H30(-0.035) H31(0.0286)
 H32(0.1177) H33(0.1435) H37A(0.3809) H37B(0.4172) H37C(0.3261) H45(0.4167)
 H47(0.3562) H49(0.5113) H50(0.6256) H51(0.6246) H52(0.5079) H53(0.3931)
 H59A(0.0726) H59B(0.0156) H59C(0.0971) H60A(0.136) H60B(0.0519) H60C(0.1269)
 H61A(0.0918) H61B(0.0138) H61C(0.0788) H23A(0.4429) H23B(0.4819) H23C(0.4509)
 H38A(0.2566) H38B(0.3274) H38C(0.2772) H10A(0.3363) H10B(0.2544) H10C(0.3257)
 H10D(0.3026) H10E(0.2864) H10F(0.2308) H1BA(0.2947) H1BB(0.3527) H1BC(0.3858)
 H1CA(0.2726) H1CB(0.2305) H1CC(0.2799)
 Fixed Z: H22(-0.0365) H46(-0.5747) H54(-0.5226) H2(0.1002) H3(-0.0032)
 H5(0.2027) H6A(0.2057) H6B(0.3005) H7(0.0589) H10(-0.0727) H13(-0.3178) H14A(-
 0.1163) H14B(-0.2025) H16A(0.044) H16B(-0.0399) H16C(-0.0552) H17A(-0.2596)
 H17B(-0.2234) H17C(-0.2907) H18A(-0.2114) H18B(-0.3137) H18C(-0.1883)
 H19A(0.2898) H19B(0.301) H19C(0.2484) H20A(0.2682) H20B(0.2498) H29(0.2575)
 H30(0.2519) H31(0.1195) H32(-0.0077) H33(-0.003) H37A(-0.0194) H37B(-0.1234)
 H37C(-0.1185) H45(-0.3874) H47(-0.3082) H49(-0.3298) H50(-0.365) H51(-0.4712)
 H52(-0.5383) H53(-0.5049) H59A(-0.5912) H59B(-0.5183) H59C(-0.5603) H60A(-
 0.3543) H60B(-0.3169) H60C(-0.2602) H61A(-0.3123) H61B(-0.3764) H61C(-0.4437)
 H23A(0.041) H23B(0.1579) H23C(0.147) H38A(-0.1142) H38B(-0.106) H38C(0.0057)
 H10A(-0.4625) H10B(-0.5258) H10C(-0.5764) H10D(-0.7501) H10E(-0.7635) H10F(-
 0.6857) H1BA(-0.5371) H1BB(-0.5566) H1BC(-0.5274) H1CA(-0.8098) H1CB(-0.6899)
 H1CC(-0.7078)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O21 O 0.69204(14) 0.31145(8) 0.31929(11) 0.0244(3) Uani 1 1 d . . . . .
O22 O 0.49649(13) 0.05186(8) -0.07933(12) 0.0199(3) Uani 1 1 d . . . . .
H22 H 0.4723 0.0239 -0.0365 0.030 Uiso 1 1 calc GR . . . .
O23 O 0.28499(13) 0.36817(8) 0.16590(12) 0.0242(3) Uani 1 1 d . . . . .
O24 O 0.20968(14) 0.20356(9) 0.11846(13) 0.0260(3) Uani 1 1 d . . . . .
O25 O 0.64310(12) 0.14650(8) 0.07287(11) 0.0180(3) Uani 1 1 d . . . . .
O27 O 0.64278(13) 0.04066(9) 0.17945(12) 0.0249(3) Uani 1 1 d . . . . .
O34 O 0.68561(12) 0.29945(8) 0.06262(11) 0.0184(3) Uani 1 1 d . . . . .
O36 O 0.56766(13) 0.40292(8) -0.01026(12) 0.0228(3) Uani 1 1 d . . . . .
O38 O 0.08464(13) 0.22492(9) -0.10423(13) 0.0253(3) Uani 1 1 d . . . . .
O42 O 0.46627(13) 0.28490(8) -0.28813(11) 0.0218(3) Uani 1 1 d . . . . .
O44 O 0.34893(19) 0.26238(12) -0.47234(14) 0.0476(5) Uani 1 1 d . . . . .
O46 O 0.43396(15) 0.38665(10) -0.54762(13) 0.0311(4) Uani 1 1 d . . . . .
H46 H 0.3635 0.3680 -0.5747 0.047 Uiso 1 1 calc GR . . . .
O56 O 0.73152(15) 0.22766(10) -0.28634(12) 0.0312(4) Uani 1 1 d . . . . .
O57 O 0.73187(17) 0.18659(9) -0.46061(13) 0.0325(4) Uani 1 1 d . . . . .
N54 N 0.65254(18) 0.29954(10) -0.44783(14) 0.0253(4) Uani 1 1 d . . . . .
H54 H 0.6346 0.3002 -0.5226 0.030 Uiso 1 1 calc R . . . .
C1 C 0.45343(18) 0.12906(11) -0.07797(16) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.51414(17) 0.15932(11) 0.04796(16) 0.0160(4) Uani 1 1 d . . . . .
H2 H 0.4867 0.1263 0.1002 0.019 Uiso 1 1 calc R . . . .
C3 C 0.49616(17) 0.24575(11) 0.07302(15) 0.0155(4) Uani 1 1 d . . . . .
H3 H 0.4641 0.2721 -0.0032 0.019 Uiso 1 1 calc R . . . .
C4 C 0.61916(17) 0.28514(11) 0.14019(16) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.62157(19) 0.35583(12) 0.21723(15) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.6727 0.3979 0.2027 0.024 Uiso 1 1 calc R . . . .
C6 C 0.50328(18) 0.38865(11) 0.22194(16) 0.0203(4) Uani 1 1 d . . . . .
H6A H 0.5006 0.4447 0.2057 0.024 Uiso 1 1 calc R . . . .
H6B H 0.5021 0.3821 0.3005 0.024 Uiso 1 1 calc R . . . .
C7 C 0.39015(18) 0.35068(11) 0.13726(16) 0.0185(4) Uani 1 1 d . . . . .
H7 H 0.3773 0.3714 0.0589 0.022 Uiso 1 1 calc R . . . .
C8 C 0.40052(17) 0.26130(11) 0.13373(15) 0.0172(4) Uani 1 1 d . . . . .
C9 C 0.26797(17) 0.23369(11) 0.06726(16) 0.0189(4) Uani 1 1 d . . . . .
C10 C 0.20688(17) 0.25081(12) -0.06213(17) 0.0200(4) Uani 1 1 d . . . . .
H10 H 0.2064 0.3080 -0.0727 0.024 Uiso 1 1 calc R . . . .
C11 C 0.27531(17) 0.21537(11) -0.13239(15) 0.0181(4) Uani 1 1 d . . . . .
C12 C 0.31383(17) 0.25949(12) -0.20174(16) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.40300(18) 0.22330(12) -0.25069(16) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.3577 0.1901 -0.3178 0.023 Uiso 1 1 calc R . . . .
C14 C 0.49977(18) 0.17503(11) -0.16175(16) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.5662 0.2098 -0.1163 0.022 Uiso 1 1 calc R . . . .
H14B H 0.5348 0.1381 -0.2025 0.022 Uiso 1 1 calc R . . . .
C15 C 0.31167(18) 0.12990(11) -0.11759(16) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.26657(19) 0.08324(12) -0.03462(18) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.3083 0.1013 0.0440 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.2842 0.0284 -0.0399 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.1786 0.0904 -0.0552 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.2549(2) 0.08698(13) -0.23349(17) 0.0246(4) Uani 1 1 d . . . . .
H17A H 0.1660 0.0913 -0.2596 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.2782 0.0324 -0.2234 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.2844 0.1101 -0.2907 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.2790(2) 0.34235(13) -0.23137(19) 0.0273(5) Uani 1 1 d . . . . .
H18A H 0.2074 0.3549 -0.2114 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.2601 0.3503 -0.3137 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.3469 0.3759 -0.1883 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.43644(19) 0.22600(12) 0.25412(16) 0.0212(4) Uani 1 1 d . . . . .
H19A H 0.3778 0.2420 0.2898 0.032 Uiso 1 1 calc GR . . . .
H19B H 0.5180 0.2439 0.3010 0.032 Uiso 1 1 calc GR . . . .
H19C H 0.4365 0.1696 0.2484 0.032 Uiso 1 1 calc GR . . . .
C20 C 0.70545(19) 0.24727(12) 0.24954(16) 0.0214(4) Uani 1 1 d . . . . .
H20A H 0.6744 0.1978 0.2682 0.026 Uiso 1 1 calc R . . . .
H20B H 0.7895 0.2411 0.2498 0.026 Uiso 1 1 calc R . . . .
C26 C 0.69244(18) 0.08151(11) 0.13061(16) 0.0188(4) Uani 1 1 d . . . . .
C28 C 0.81697(18) 0.06914(12) 0.12789(17) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.89219(19) 0.01597(13) 0.20372(18) 0.0247(4) Uani 1 1 d . . . . .
H29 H 0.8650 -0.0100 0.2575 0.030 Uiso 1 1 calc R . . . .
C30 C 1.0074(2) 0.00112(14) 0.2003(2) 0.0318(5) Uani 1 1 d . . . . .
H30 H 1.0593 -0.0350 0.2519 0.038 Uiso 1 1 calc R . . . .
C31 C 1.0466(2) 0.03892(15) 0.1217(2) 0.0335(5) Uani 1 1 d . . . . .
H31 H 1.1253 0.0286 0.1195 0.040 Uiso 1 1 calc R . . . .
C32 C 0.9716(2) 0.09193(14) 0.0460(2) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.9991 0.1177 -0.0077 0.038 Uiso 1 1 calc R . . . .
C33 C 0.8570(2) 0.10720(12) 0.04875(19) 0.0255(4) Uani 1 1 d . . . . .
H33 H 0.8056 0.1435 -0.0030 0.031 Uiso 1 1 calc R . . . .
C35 C 0.65208(18) 0.36192(12) -0.00584(16) 0.0196(4) Uani 1 1 d . . . . .
C37 C 0.7355(2) 0.37245(13) -0.07255(18) 0.0254(4) Uani 1 1 d . . . . .
H37A H 0.8188 0.3809 -0.0194 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.7091 0.4172 -0.1234 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.7332 0.3261 -0.1185 0.038 Uiso 1 1 calc GR . . . .
C43 C 0.4257(2) 0.29945(13) -0.40117(17) 0.0272(4) Uani 1 1 d . . . . .
C45 C 0.4826(2) 0.37216(13) -0.42880(17) 0.0261(4) Uani 1 1 d . . . . .
H45 H 0.4627 0.4167 -0.3874 0.031 Uiso 1 1 calc R . . . .
C47 C 0.6213(2) 0.36559(12) -0.39281(16) 0.0238(4) Uani 1 1 d . . . . .
H47 H 0.6543 0.3562 -0.3082 0.029 Uiso 1 1 calc R . . . .
C48 C 0.6784(2) 0.44022(13) -0.41565(17) 0.0243(4) Uani 1 1 d . . . . .
C49 C 0.6541(2) 0.51012(14) -0.3734(2) 0.0345(5) Uani 1 1 d . . . . .
H49 H 0.6018 0.5113 -0.3298 0.041 Uiso 1 1 calc R . . . .
C50 C 0.7051(3) 0.57828(15) -0.3940(3) 0.0414(6) Uani 1 1 d . . . . .
H50 H 0.6870 0.6256 -0.3650 0.050 Uiso 1 1 calc R . . . .
C51 C 0.7818(3) 0.57780(15) -0.4562(2) 0.0374(5) Uani 1 1 d . . . . .
H51 H 0.8157 0.6246 -0.4712 0.045 Uiso 1 1 calc R . . . .
C52 C 0.8091(2) 0.50875(14) -0.49655(19) 0.0333(5) Uani 1 1 d . . . . .
H52 H 0.8632 0.5079 -0.5383 0.040 Uiso 1 1 calc R . . . .
C53 C 0.7578(2) 0.44033(14) -0.47657(18) 0.0281(5) Uani 1 1 d . . . . .
H53 H 0.7772 0.3931 -0.5049 0.034 Uiso 1 1 calc R . . . .
C55 C 0.70832(19) 0.23683(12) -0.38818(17) 0.0228(4) Uani 1 1 d . . . . .
C58 C 0.7692(3) 0.10676(14) -0.4231(2) 0.0402(6) Uani 1 1 d . . . . .
C59 C 0.7702(5) 0.0698(2) -0.5329(3) 0.0799(14) Uani 1 1 d . . . . .
H59A H 0.6885 0.0726 -0.5912 0.120 Uiso 1 1 calc GR . . . .
H59B H 0.7949 0.0156 -0.5183 0.120 Uiso 1 1 calc GR . . . .
H59C H 0.8279 0.0971 -0.5603 0.120 Uiso 1 1 calc GR . . . .
C60 C 0.8911(4) 0.1052(2) -0.3307(3) 0.0699(11) Uani 1 1 d . . . . .
H60A H 0.9485 0.1360 -0.3543 0.105 Uiso 1 1 calc GR . . . .
H60B H 0.9202 0.0519 -0.3169 0.105 Uiso 1 1 calc GR . . . .
H60C H 0.8850 0.1269 -0.2602 0.105 Uiso 1 1 calc GR . . . .
C61 C 0.6722(4) 0.06950(19) -0.3856(4) 0.0688(10) Uani 1 1 d . . . . .
H61A H 0.6750 0.0918 -0.3123 0.103 Uiso 1 1 calc GR . . . .
H61B H 0.6871 0.0138 -0.3764 0.103 Uiso 1 1 calc GR . . . .
H61C H 0.5919 0.0788 -0.4437 0.103 Uiso 1 1 calc GR . . . .
C23A C 0.2343(2) 0.44170(14) 0.1247(2) 0.0350(5) Uani 1 1 d . . . . .
H23A H 0.2096 0.4429 0.0410 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.2953 0.4819 0.1579 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.1631 0.4509 0.1470 0.053 Uiso 1 1 calc GR . . . .
C38A C 0.0024(2) 0.27549(15) -0.0776(2) 0.0331(5) Uani 1 1 d . . . . .
H38A H -0.0811 0.2566 -0.1142 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.0092 0.3274 -0.1060 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.0224 0.2772 0.0057 0.050 Uiso 1 1 calc GR . . . .
O100 O 0.1697(3) 0.3861(2) -0.5843(4) 0.0779(14) Uani 0.714(6) 1 d . . P A 1
C101 C 0.0965(4) 0.3337(3) -0.6096(4) 0.0486(11) Uani 0.714(6) 1 d . . P A 1
C102 C 0.0207(5) 0.3105(5) -0.5371(5) 0.075(2) Uani 0.714(6) 1 d . . P A 1
H10A H 0.0524 0.3363 -0.4625 0.113 Uiso 0.714(6) 1 calc GR . P A 1
H10B H 0.0252 0.2544 -0.5258 0.113 Uiso 0.714(6) 1 calc GR . P A 1
H10C H -0.0642 0.3257 -0.5764 0.113 Uiso 0.714(6) 1 calc GR . P A 1
C103 C 0.0821(5) 0.2842(4) -0.7108(4) 0.0500(13) Uani 0.714(6) 1 d . . P A 1
H10D H 0.1362 0.3026 -0.7501 0.075 Uiso 0.714(6) 1 calc GR . P A 1
H10E H -0.0025 0.2864 -0.7635 0.075 Uiso 0.714(6) 1 calc GR . P A 1
H10F H 0.1031 0.2308 -0.6857 0.075 Uiso 0.714(6) 1 calc GR . P A 1
O1 O -0.0522(16) 0.3994(13) -0.728(3) 0.185(8) Uani 0.286(6) 1 d . . P A 2
C1A C 0.004(3) 0.348(2) -0.683(5) 0.185(8) Uani 0.286(6) 1 d . . P A 2
C1B C 0.022(3) 0.345(2) -0.568(4) 0.185(8) Uani 0.286(6) 1 d . . P A 2
H1BA H 0.0555 0.2947 -0.5371 0.277 Uiso 0.286(6) 1 calc GR . P A 2
H1BB H -0.0562 0.3527 -0.5566 0.277 Uiso 0.286(6) 1 calc GR . P A 2
H1BC H 0.0787 0.3858 -0.5274 0.277 Uiso 0.286(6) 1 calc GR . P A 2
C1C C 0.049(3) 0.276(3) -0.727(4) 0.185(8) Uani 0.286(6) 1 d . . P A 2
H1CA H 0.0088 0.2726 -0.8098 0.277 Uiso 0.286(6) 1 calc GR . P A 2
H1CB H 0.0301 0.2305 -0.6899 0.277 Uiso 0.286(6) 1 calc GR . P A 2
H1CC H 0.1373 0.2799 -0.7078 0.277 Uiso 0.286(6) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O21 C5 1.468(2) . ?
O21 C20 1.453(2) . ?
O22 H22 0.8400 . ?
O22 C1 1.432(2) . ?
O23 C7 1.431(2) . ?
O23 C23A 1.424(3) . ?
O24 C9 1.204(2) . ?
O25 C2 1.450(2) . ?
O25 C26 1.352(2) . ?
O27 C26 1.207(2) . ?
O34 C4 1.458(2) . ?
O34 C35 1.349(2) . ?
O36 C35 1.204(2) . ?
O38 C10 1.416(2) . ?
O38 C38A 1.425(2) . ?
O42 C13 1.466(2) . ?
O42 C43 1.342(2) . ?
O44 C43 1.204(3) . ?
O46 H46 0.8400 . ?
O46 C45 1.410(2) . ?
O56 C55 1.211(2) . ?
O57 C55 1.350(2) . ?
O57 C58 1.477(3) . ?
N54 H54 0.8800 . ?
N54 C47 1.445(3) . ?
N54 C55 1.349(3) . ?
C1 C2 1.568(3) . ?
C1 C14 1.554(2) . ?
C1 C15 1.560(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.559(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.550(3) . ?
C3 C8 1.579(2) . ?
C4 C5 1.550(3) . ?
C4 C20 1.531(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.519(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.555(3) . ?
C8 C9 1.559(3) . ?
C8 C19 1.535(3) . ?
C9 C10 1.546(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.509(2) . ?
C11 C12 1.344(3) . ?
C11 C15 1.534(3) . ?
C12 C13 1.518(3) . ?
C12 C18 1.503(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.543(3) . ?
C15 C17 1.551(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C26 C28 1.488(3) . ?
C28 C29 1.391(3) . ?
C28 C33 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9500 . ?
C35 C37 1.500(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 C45 1.520(3) . ?
C45 H45 1.0000 . ?
C45 C47 1.532(3) . ?
C47 H47 1.0000 . ?
C47 C48 1.528(3) . ?
C48 C49 1.389(3) . ?
C48 C53 1.391(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 H53 0.9500 . ?
C58 C59 1.514(4) . ?
C58 C60 1.489(5) . ?
C58 C61 1.516(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
O100 C101 1.213(6) . ?
C101 C102 1.526(7) . ?
C101 C103 1.485(6) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
O1 C1A 1.13(4) . ?
C1A C1B 1.38(6) . ?
C1A C1C 1.52(6) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O21 C5 91.69(13) . . ?
C1 O22 H22 109.5 . . ?
C23A O23 C7 112.81(16) . . ?
C26 O25 C2 117.48(14) . . ?
C35 O34 C4 116.72(14) . . ?
C10 O38 C38A 113.51(16) . . ?
C43 O42 C13 115.91(16) . . ?
C45 O46 H46 109.5 . . ?
C55 O57 C58 120.00(17) . . ?
C47 N54 H54 119.0 . . ?
C55 N54 H54 119.0 . . ?
C55 N54 C47 122.10(16) . . ?
O22 C1 C2 106.58(15) . . ?
O22 C1 C14 105.29(14) . . ?
O22 C1 C15 110.25(15) . . ?
C14 C1 C2 110.89(15) . . ?
C14 C1 C15 111.52(15) . . ?
C15 C1 C2 111.98(14) . . ?
O25 C2 C1 103.75(13) . . ?
O25 C2 H2 108.8 . . ?
O25 C2 C3 107.94(15) . . ?
C1 C2 H2 108.8 . . ?
C3 C2 C1 118.38(15) . . ?
C3 C2 H2 108.8 . . ?
C2 C3 H3 106.3 . . ?
C2 C3 C8 115.34(14) . . ?
C4 C3 C2 111.45(15) . . ?
C4 C3 H3 106.3 . . ?
C4 C3 C8 110.43(14) . . ?
C8 C3 H3 106.3 . . ?
O34 C4 C3 109.22(14) . . ?
O34 C4 C5 112.15(15) . . ?
O34 C4 C20 108.76(15) . . ?
C3 C4 C5 119.62(15) . . ?
C20 C4 C3 119.47(16) . . ?
C20 C4 C5 85.71(14) . . ?
O21 C5 C4 90.26(14) . . ?
O21 C5 H5 110.3 . . ?
O21 C5 C6 114.09(15) . . ?
C4 C5 H5 110.3 . . ?
C6 C5 C4 120.03(16) . . ?
C6 C5 H5 110.3 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.39(15) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
O23 C7 C6 110.70(15) . . ?
O23 C7 H7 108.5 . . ?
O23 C7 C8 107.50(15) . . ?
C6 C7 H7 108.5 . . ?
C6 C7 C8 113.04(16) . . ?
C8 C7 H7 108.5 . . ?
C7 C8 C3 105.01(14) . . ?
C7 C8 C9 104.31(15) . . ?
C9 C8 C3 115.88(15) . . ?
C19 C8 C3 113.64(15) . . ?
C19 C8 C7 111.51(15) . . ?
C19 C8 C9 106.17(15) . . ?
O24 C9 C8 119.80(17) . . ?
O24 C9 C10 119.52(18) . . ?
C10 C9 C8 120.48(15) . . ?
O38 C10 C9 111.43(15) . . ?
O38 C10 H10 107.9 . . ?
O38 C10 C11 109.33(16) . . ?
C9 C10 H10 107.9 . . ?
C11 C10 C9 112.30(16) . . ?
C11 C10 H10 107.9 . . ?
C10 C11 C15 120.33(16) . . ?
C12 C11 C10 120.47(18) . . ?
C12 C11 C15 118.98(16) . . ?
C11 C12 C13 117.14(18) . . ?
C11 C12 C18 125.29(17) . . ?
C18 C12 C13 117.54(16) . . ?
O42 C13 C12 108.84(16) . . ?
O42 C13 H13 109.5 . . ?
O42 C13 C14 107.39(15) . . ?
C12 C13 H13 109.5 . . ?
C12 C13 C14 112.12(15) . . ?
C14 C13 H13 109.5 . . ?
C1 C14 H14A 108.5 . . ?
C1 C14 H14B 108.5 . . ?
C13 C14 C1 114.95(15) . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C11 C15 C1 105.52(15) . . ?
C11 C15 C16 116.12(15) . . ?
C11 C15 C17 109.88(16) . . ?
C16 C15 C1 111.09(16) . . ?
C16 C15 C17 103.60(16) . . ?
C17 C15 C1 110.69(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O21 C20 C4 91.56(14) . . ?
O21 C20 H20A 113.4 . . ?
O21 C20 H20B 113.4 . . ?
C4 C20 H20A 113.4 . . ?
C4 C20 H20B 113.4 . . ?
H20A C20 H20B 110.7 . . ?
O25 C26 C28 110.41(16) . . ?
O27 C26 O25 124.33(18) . . ?
O27 C26 C28 125.23(19) . . ?
C29 C28 C26 118.32(18) . . ?
C29 C28 C33 120.12(19) . . ?
C33 C28 C26 121.51(19) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
O34 C35 C37 110.19(17) . . ?
O36 C35 O34 123.79(16) . . ?
O36 C35 C37 126.02(19) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O42 C43 C45 111.72(18) . . ?
O44 C43 O42 124.8(2) . . ?
O44 C43 C45 123.36(19) . . ?
O46 C45 C43 109.65(18) . . ?
O46 C45 H45 108.8 . . ?
O46 C45 C47 108.61(15) . . ?
C43 C45 H45 108.8 . . ?
C43 C45 C47 112.14(18) . . ?
C47 C45 H45 108.8 . . ?
N54 C47 C45 109.83(18) . . ?
N54 C47 H47 107.5 . . ?
N54 C47 C48 112.45(16) . . ?
C45 C47 H47 107.5 . . ?
C48 C47 C45 111.83(17) . . ?
C48 C47 H47 107.5 . . ?
C49 C48 C47 120.41(19) . . ?
C49 C48 C53 118.0(2) . . ?
C53 C48 C47 121.53(19) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(2) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(2) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
O56 C55 O57 126.3(2) . . ?
O56 C55 N54 124.77(19) . . ?
N54 C55 O57 108.96(16) . . ?
O57 C58 C59 101.9(2) . . ?
O57 C58 C60 111.0(2) . . ?
O57 C58 C61 109.0(2) . . ?
C59 C58 C61 110.0(3) . . ?
C60 C58 C59 112.4(3) . . ?
C60 C58 C61 112.1(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O23 C23A H23A 109.5 . . ?
O23 C23A H23B 109.5 . . ?
O23 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O38 C38A H38A 109.5 . . ?
O38 C38A H38B 109.5 . . ?
O38 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O100 C101 C102 123.4(4) . . ?
O100 C101 C103 120.9(4) . . ?
C103 C101 C102 115.6(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O1 C1A C1B 113(5) . . ?
O1 C1A C1C 133(6) . . ?
C1B C1A C1C 113(4) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1A C1C H1CA 109.5 . . ?
C1A C1C H1CB 109.5 . . ?
C1A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 C5 C6 C7 -111.03(17) . . . . ?
O22 C1 C2 O25 53.49(16) . . . . ?
O22 C1 C2 C3 173.01(14) . . . . ?
O22 C1 C14 C13 130.43(17) . . . . ?
O22 C1 C15 C11 -170.65(14) . . . . ?
O22 C1 C15 C16 62.70(19) . . . . ?
O22 C1 C15 C17 -51.8(2) . . . . ?
O23 C7 C8 C3 166.46(14) . . . . ?
O23 C7 C8 C9 44.13(18) . . . . ?
O23 C7 C8 C19 -70.04(19) . . . . ?
O24 C9 C10 O38 -1.7(3) . . . . ?
O24 C9 C10 C11 -124.71(19) . . . . ?
O25 C2 C3 C4 -12.52(18) . . . . ?
O25 C2 C3 C8 -139.46(15) . . . . ?
O25 C26 C28 C29 165.44(17) . . . . ?
O25 C26 C28 C33 -17.0(3) . . . . ?
O27 C26 C28 C29 -13.0(3) . . . . ?
O27 C26 C28 C33 164.6(2) . . . . ?
O34 C4 C5 O21 -114.98(15) . . . . ?
O34 C4 C5 C6 126.73(17) . . . . ?
O34 C4 C20 O21 118.48(15) . . . . ?
O38 C10 C11 C12 111.5(2) . . . . ?
O38 C10 C11 C15 -73.9(2) . . . . ?
O42 C13 C14 C1 156.82(15) . . . . ?
O42 C43 C45 O46 -177.79(17) . . . . ?
O42 C43 C45 C47 61.5(2) . . . . ?
O44 C43 C45 O46 -1.5(3) . . . . ?
O44 C43 C45 C47 -122.2(2) . . . . ?
O46 C45 C47 N54 -64.2(2) . . . . ?
O46 C45 C47 C48 61.4(2) . . . . ?
N54 C47 C48 C49 177.3(2) . . . . ?
N54 C47 C48 C53 -4.1(3) . . . . ?
C1 C2 C3 C4 -129.83(16) . . . . ?
C1 C2 C3 C8 103.22(18) . . . . ?
C2 O25 C26 O27 -13.3(3) . . . . ?
C2 O25 C26 C28 168.31(15) . . . . ?
C2 C1 C14 C13 -114.68(18) . . . . ?
C2 C1 C15 C11 70.86(18) . . . . ?
C2 C1 C15 C16 -55.8(2) . . . . ?
C2 C1 C15 C17 -170.31(16) . . . . ?
C2 C3 C4 O34 74.79(18) . . . . ?
C2 C3 C4 C5 -154.09(15) . . . . ?
C2 C3 C4 C20 -51.2(2) . . . . ?
C2 C3 C8 C7 -174.35(16) . . . . ?
C2 C3 C8 C9 -59.9(2) . . . . ?
C2 C3 C8 C19 63.5(2) . . . . ?
C3 C4 C5 O21 115.20(17) . . . . ?
C3 C4 C5 C6 -3.1(3) . . . . ?
C3 C4 C20 O21 -115.27(16) . . . . ?
C3 C8 C9 O24 139.27(18) . . . . ?
C3 C8 C9 C10 -45.9(2) . . . . ?
C4 O34 C35 O36 -4.2(3) . . . . ?
C4 O34 C35 C37 175.11(15) . . . . ?
C4 C3 C8 C7 58.20(19) . . . . ?
C4 C3 C8 C9 172.69(16) . . . . ?
C4 C3 C8 C19 -63.9(2) . . . . ?
C4 C5 C6 C7 -5.7(2) . . . . ?
C5 O21 C20 C4 -6.88(14) . . . . ?
C5 C4 C20 O21 6.53(14) . . . . ?
C5 C6 C7 O23 164.35(15) . . . . ?
C5 C6 C7 C8 43.7(2) . . . . ?
C6 C7 C8 C3 -71.06(18) . . . . ?
C6 C7 C8 C9 166.60(14) . . . . ?
C6 C7 C8 C19 52.4(2) . . . . ?
C7 C8 C9 O24 -105.8(2) . . . . ?
C7 C8 C9 C10 69.0(2) . . . . ?
C8 C3 C4 O34 -155.64(14) . . . . ?
C8 C3 C4 C5 -24.5(2) . . . . ?
C8 C3 C4 C20 78.3(2) . . . . ?
C8 C9 C10 O38 -176.51(16) . . . . ?
C8 C9 C10 C11 60.4(2) . . . . ?
C9 C10 C11 C12 -124.25(19) . . . . ?
C9 C10 C11 C15 50.3(2) . . . . ?
C10 C11 C12 C13 167.99(17) . . . . ?
C10 C11 C12 C18 -9.8(3) . . . . ?
C10 C11 C15 C1 -119.47(18) . . . . ?
C10 C11 C15 C16 4.1(3) . . . . ?
C10 C11 C15 C17 121.16(18) . . . . ?
C11 C12 C13 O42 -160.15(16) . . . . ?
C11 C12 C13 C14 -41.5(2) . . . . ?
C12 C11 C15 C1 55.2(2) . . . . ?
C12 C11 C15 C16 178.69(18) . . . . ?
C12 C11 C15 C17 -64.2(2) . . . . ?
C12 C13 C14 C1 37.3(2) . . . . ?
C13 O42 C43 O44 -5.6(3) . . . . ?
C13 O42 C43 C45 170.68(16) . . . . ?
C14 C1 C2 O25 -60.59(18) . . . . ?
C14 C1 C2 C3 58.9(2) . . . . ?
C14 C1 C15 C11 -54.06(19) . . . . ?
C14 C1 C15 C16 179.29(16) . . . . ?
C14 C1 C15 C17 64.8(2) . . . . ?
C15 C1 C2 O25 174.13(14) . . . . ?
C15 C1 C2 C3 -66.3(2) . . . . ?
C15 C1 C14 C13 10.9(2) . . . . ?
C15 C11 C12 C13 -6.6(3) . . . . ?
C15 C11 C12 C18 175.55(19) . . . . ?
C18 C12 C13 O42 17.8(2) . . . . ?
C18 C12 C13 C14 136.49(19) . . . . ?
C19 C8 C9 O24 12.1(2) . . . . ?
C19 C8 C9 C10 -173.11(16) . . . . ?
C20 O21 C5 C4 6.79(14) . . . . ?
C20 O21 C5 C6 130.17(17) . . . . ?
C20 C4 C5 O21 -6.46(13) . . . . ?
C20 C4 C5 C6 -124.76(18) . . . . ?
C26 O25 C2 C1 -96.91(17) . . . . ?
C26 O25 C2 C3 136.68(15) . . . . ?
C26 C28 C29 C30 177.65(19) . . . . ?
C26 C28 C33 C32 -177.5(2) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C33 C28 C29 C30 0.1(3) . . . . ?
C35 O34 C4 C3 80.01(19) . . . . ?
C35 O34 C4 C5 -55.0(2) . . . . ?
C35 O34 C4 C20 -148.02(16) . . . . ?
C43 O42 C13 C12 -100.89(19) . . . . ?
C43 O42 C13 C14 137.52(17) . . . . ?
C43 C45 C47 N54 57.1(2) . . . . ?
C43 C45 C47 C48 -177.30(16) . . . . ?
C45 C47 C48 C49 53.2(3) . . . . ?
C45 C47 C48 C53 -128.3(2) . . . . ?
C47 N54 C55 O56 4.1(3) . . . . ?
C47 N54 C55 O57 -176.71(19) . . . . ?
C47 C48 C49 C50 -179.8(2) . . . . ?
C47 C48 C53 C52 -180.0(2) . . . . ?
C48 C49 C50 C51 -0.5(4) . . . . ?
C49 C48 C53 C52 -1.4(3) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C50 C51 C52 C53 1.2(4) . . . . ?
C51 C52 C53 C48 0.0(4) . . . . ?
C53 C48 C49 C50 1.7(4) . . . . ?
C55 O57 C58 C59 173.3(3) . . . . ?
C55 O57 C58 C60 -66.8(3) . . . . ?
C55 O57 C58 C61 57.1(3) . . . . ?
C55 N54 C47 C45 -112.2(2) . . . . ?
C55 N54 C47 C48 122.6(2) . . . . ?
C58 O57 C55 O56 11.8(3) . . . . ?
C58 O57 C55 N54 -167.4(2) . . . . ?
C23A O23 C7 C6 81.9(2) . . . . ?
C23A O23 C7 C8 -154.20(17) . . . . ?
C38A O38 C10 C9 78.8(2) . . . . ?
C38A O38 C10 C11 -156.43(18) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 940087'
