#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051977
loop_
_publ_author_name
'Bacchi, Alessia'
'Carcelli, Mauro'
'Pelizzi, Giancarlo'
_publ_section_title
;
 Sampling rifamycin conformational variety by cruising through crystal
 forms: implications for polymorph screening and for biological models
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1725
_journal_paper_doi               10.1039/b804746d
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C37 H45 N O12'
_chemical_formula_weight         695.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.48(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.618(5)
_cell_length_b                   14.588(5)
_cell_length_c                   10.278(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     3688(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       'ω/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7198
_diffrn_reflns_theta_full        70.47
_diffrn_reflns_theta_max         70.47
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                3504
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804746d.txt
_cod_data_source_block           RSIlowtemp
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7051977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5492(2) 0.7374(5) 0.8562(5) 0.0305(16) Uani 1 1 d . . .
H1 H 0.5399 0.7785 0.9110 0.037 Uiso 1 1 calc R . .
O1 O 0.6146(2) 0.8669(4) 0.9619(5) 0.0352(14) Uani 1 1 d . . .
O2 O 0.7047(2) 0.9543(4) 0.9997(5) 0.0407(15) Uani 1 1 d . . .
H2 H 0.6714 0.9555 0.9912 0.061 Uiso 1 1 calc R . .
O3 O 0.8562(2) 0.8435(4) 0.7756(5) 0.0354(14) Uani 1 1 d . . .
O4 O 0.8007(2) 0.6658(4) 0.5707(5) 0.0410(15) Uani 1 1 d . . .
O5 O 0.8984(2) 0.7909(4) 0.5898(5) 0.0398(15) Uani 1 1 d . . .
O6 O 0.8267(2) 1.0435(4) 0.3524(5) 0.0416(15) Uani 1 1 d . . .
O7 O 0.7266(2) 1.0835(4) 0.4338(5) 0.0337(14) Uani 1 1 d . . .
O8 O 0.7604(3) 1.0910(4) 0.6412(5) 0.059(2) Uani 1 1 d . . .
O9 O 0.6469(2) 1.0126(4) 0.6611(5) 0.0395(15) Uani 1 1 d . . .
H9 H 0.6775 1.0345 0.6695 0.059 Uiso 1 1 calc R . .
O10 O 0.5522(2) 0.9366(4) 0.7338(5) 0.0442(16) Uani 1 1 d . . .
H10 H 0.5831 0.9557 0.7498 0.066 Uiso 1 1 calc R . .
O11 O 0.5205(2) 0.6015(4) 0.7611(5) 0.0373(14) Uani 1 1 d . . .
O12 O 0.6870(2) 0.6882(4) 0.5541(5) 0.0404(15) Uani 1 1 d . . .
C1 C 0.6349(3) 0.8206(5) 0.8741(7) 0.0274(18) Uani 1 1 d . . .
C2 C 0.6011(3) 0.7466(5) 0.8091(7) 0.0263(18) Uani 1 1 d . . .
C3 C 0.6202(3) 0.6984(5) 0.7082(7) 0.0293(19) Uani 1 1 d . . .
H3 H 0.5989 0.6527 0.6690 0.035 Uiso 1 1 calc R . .
C4 C 0.6740(3) 0.7176(5) 0.6607(7) 0.0284(19) Uani 1 1 d . . .
C5 C 0.7693(3) 0.7838(6) 0.7229(7) 0.0261(18) Uani 1 1 d . . .
C6 C 0.8013(3) 0.8464(5) 0.7958(7) 0.0263(18) Uani 1 1 d . . .
C7 C 0.7814(3) 0.9064(6) 0.8885(8) 0.034(2) Uani 1 1 d . . .
C8 C 0.7252(4) 0.8990(5) 0.9058(7) 0.033(2) Uani 1 1 d . . .
C9 C 0.6900(3) 0.8343(5) 0.8367(7) 0.0231(17) Uani 1 1 d . . .
C10 C 0.7127(3) 0.7787(5) 0.7404(6) 0.0230(17) Uani 1 1 d . . .
C11 C 0.8074(3) 0.7286(6) 0.6460(8) 0.034(2) Uani 1 1 d . . .
C12 C 0.8646(3) 0.7645(6) 0.6904(8) 0.035(2) Uani 1 1 d . . .
C13 C 0.8957(4) 0.6901(7) 0.7674(8) 0.048(3) Uani 1 1 d . . .
H13A H 0.9304 0.7138 0.7981 0.071 Uiso 1 1 calc R . .
H13B H 0.9012 0.6382 0.7121 0.071 Uiso 1 1 calc R . .
H13C H 0.8752 0.6717 0.8403 0.071 Uiso 1 1 calc R . .
C14 C 0.8179(4) 0.9748(7) 0.9605(9) 0.057(3) Uani 1 1 d . . .
H14A H 0.8146 1.0335 0.9189 0.086 Uiso 1 1 calc R . .
H14B H 0.8550 0.9544 0.9593 0.086 Uiso 1 1 calc R . .
H14C H 0.8074 0.9797 1.0491 0.086 Uiso 1 1 calc R . .
C15 C 0.5105(3) 0.6711(6) 0.8268(7) 0.032(2) Uani 1 1 d . . .
C16 C 0.4564(3) 0.6847(6) 0.8850(8) 0.037(2) Uani 1 1 d . . .
C17 C 0.4256(4) 0.7593(6) 0.8515(8) 0.041(2) Uani 1 1 d . . .
H17 H 0.3924 0.7630 0.8910 0.049 Uiso 1 1 calc R . .
C18 C 0.4371(3) 0.8354(7) 0.7615(8) 0.046(2) Uani 1 1 d . . .
H18 H 0.4234 0.8930 0.7811 0.055 Uiso 1 1 calc R . .
C19 C 0.4661(3) 0.8279(6) 0.6532(8) 0.038(2) Uani 1 1 d . . .
H19 H 0.4775 0.7700 0.6280 0.046 Uiso 1 1 calc R . .
C20 C 0.4807(3) 0.9099(6) 0.5710(8) 0.034(2) Uani 1 1 d . . .
H20 H 0.4593 0.9628 0.5977 0.041 Uiso 1 1 calc R . .
C21 C 0.5420(4) 0.9324(6) 0.5951(8) 0.038(2) Uani 1 1 d . . .
H21 H 0.5632 0.8815 0.5613 0.046 Uiso 1 1 calc R . .
C22 C 0.5616(3) 1.0246(5) 0.5288(8) 0.036(2) Uani 1 1 d . . .
H22 H 0.5481 1.0237 0.4377 0.043 Uiso 1 1 calc R . .
C23 C 0.6242(3) 1.0319(6) 0.5291(7) 0.0294(19) Uani 1 1 d . . .
H23 H 0.6331 1.0957 0.5088 0.035 Uiso 1 1 calc R . .
C24 C 0.6525(3) 0.9705(6) 0.4295(7) 0.036(2) Uani 1 1 d . . .
H24 H 0.6440 0.9064 0.4486 0.044 Uiso 1 1 calc R . .
C25 C 0.7150(3) 0.9830(5) 0.4435(7) 0.0253(18) Uani 1 1 d . . .
H25 H 0.7278 0.9612 0.5297 0.030 Uiso 1 1 calc R . .
C26 C 0.7497(3) 0.9376(6) 0.3388(8) 0.031(2) Uani 1 1 d . . .
H26 H 0.7404 0.9686 0.2562 0.038 Uiso 1 1 calc R . .
C27 C 0.8111(3) 0.9469(6) 0.3621(8) 0.034(2) Uani 1 1 d . . .
H27 H 0.8278 0.9153 0.2897 0.041 Uiso 1 1 calc R . .
C28 C 0.8343(3) 0.9027(6) 0.4858(7) 0.038(2) Uani 1 1 d . . .
H28 H 0.8195 0.9185 0.5644 0.046 Uiso 1 1 calc R . .
C29 C 0.8750(4) 0.8422(6) 0.4874(8) 0.040(2) Uani 1 1 d . . .
H29 H 0.8902 0.8327 0.4072 0.048 Uiso 1 1 calc R . .
C30 C 0.4390(3) 0.6099(6) 0.9746(8) 0.042(2) Uani 1 1 d . . .
H30A H 0.4429 0.5516 0.9329 0.063 Uiso 1 1 calc R . .
H30B H 0.4017 0.6190 0.9949 0.063 Uiso 1 1 calc R . .
H30C H 0.4614 0.6114 1.0535 0.063 Uiso 1 1 calc R . .
C31 C 0.4671(4) 0.8904(7) 0.4259(8) 0.049(3) Uani 1 1 d . . .
H31A H 0.4303 0.8689 0.4153 0.074 Uiso 1 1 calc R . .
H31B H 0.4914 0.8444 0.3954 0.074 Uiso 1 1 calc R . .
H31C H 0.4712 0.9456 0.3765 0.074 Uiso 1 1 calc R . .
C32 C 0.5372(3) 1.1097(6) 0.5939(8) 0.041(2) Uani 1 1 d . . .
H32A H 0.4984 1.1100 0.5784 0.061 Uiso 1 1 calc R . .
H32B H 0.5524 1.1643 0.5578 0.061 Uiso 1 1 calc R . .
H32C H 0.5456 1.1079 0.6860 0.061 Uiso 1 1 calc R . .
C33 C 0.6293(4) 0.9929(6) 0.2938(8) 0.045(2) Uani 1 1 d . . .
H33A H 0.6546 0.9744 0.2304 0.067 Uiso 1 1 calc R . .
H33B H 0.6230 1.0577 0.2868 0.067 Uiso 1 1 calc R . .
H33C H 0.5956 0.9608 0.2785 0.067 Uiso 1 1 calc R . .
C34 C 0.7343(3) 0.8334(6) 0.3191(8) 0.042(2) Uani 1 1 d . . .
H34A H 0.7429 0.8003 0.3980 0.063 Uiso 1 1 calc R . .
H34B H 0.7544 0.8083 0.2496 0.063 Uiso 1 1 calc R . .
H34C H 0.6960 0.8283 0.2978 0.063 Uiso 1 1 calc R . .
C35 C 0.7532(3) 1.1256(6) 0.5351(8) 0.037(2) Uani 1 1 d . . .
C36 C 0.7710(4) 1.2222(6) 0.4993(8) 0.042(2) Uani 1 1 d . . .
H36A H 0.7729 1.2597 0.5760 0.063 Uiso 1 1 calc R . .
H36B H 0.7452 1.2479 0.4368 0.063 Uiso 1 1 calc R . .
H36C H 0.8061 1.2197 0.4625 0.063 Uiso 1 1 calc R . .
C37 C 0.8828(4) 1.0537(7) 0.3261(9) 0.052(3) Uani 1 1 d . . .
H37A H 0.8917 1.1177 0.3225 0.078 Uiso 1 1 calc R . .
H37B H 0.8898 1.0256 0.2440 0.078 Uiso 1 1 calc R . .
H37C H 0.9047 1.0248 0.3939 0.078 Uiso 1 1 calc R . .
N1A N 0.9505(3) 0.6522(5) 0.3571(6) 0.0322(17) Uani 1 1 d . . .
H1A H 0.9625 0.6132 0.4143 0.039 Uiso 1 1 calc R . .
O1A O 0.8900(2) 0.5258(4) 0.4709(5) 0.0354(14) Uani 1 1 d . . .
O2A O 0.7987(2) 0.4475(4) 0.5219(5) 0.0361(14) Uani 1 1 d . . .
H2A H 0.8312 0.4599 0.5279 0.054 Uiso 1 1 calc R . .
O3A O 0.6401(2) 0.5388(3) 0.2703(5) 0.0292(13) Uani 1 1 d . . .
O4A O 0.6894(2) 0.6982(4) 0.0410(5) 0.0391(15) Uani 1 1 d . . .
O5A O 0.5934(2) 0.5745(4) 0.0710(5) 0.0336(14) Uani 1 1 d . . .
O6A O 0.6568(2) 0.3087(4) -0.1056(5) 0.0417(15) Uani 1 1 d . . .
O7A O 0.7620(2) 0.2871(4) -0.0075(5) 0.0319(13) Uani 1 1 d . . .
O8A O 0.7453(3) 0.3216(4) 0.2006(5) 0.0515(18) Uani 1 1 d . . .
O9A O 0.8551(2) 0.3926(5) 0.1758(5) 0.054(2) Uani 1 1 d . . .
H9A H 0.8219 0.3912 0.1790 0.081 Uiso 1 1 calc R . .
O10A O 0.9560(2) 0.4391(5) 0.2567(5) 0.0454(16) Uani 1 1 d . . .
H10A H 0.9278 0.4137 0.2759 0.068 Uiso 1 1 calc R . .
O11A O 0.9708(2) 0.7879(4) 0.2533(5) 0.0406(15) Uani 1 1 d . . .
O12A O 0.8028(2) 0.6758(4) 0.0368(5) 0.0418(16) Uani 1 1 d . . .
C1A C 0.8654(3) 0.5675(6) 0.3791(7) 0.0283(19) Uani 1 1 d . . .
C2A C 0.8973(3) 0.6384(5) 0.3072(7) 0.0295(19) Uani 1 1 d . . .
C3A C 0.8739(3) 0.6800(6) 0.1979(7) 0.035(2) Uani 1 1 d . . .
H3A H 0.8932 0.7242 0.1540 0.041 Uiso 1 1 calc R . .
C4A C 0.8185(3) 0.6551(6) 0.1500(8) 0.032(2) Uani 1 1 d . . .
C5A C 0.7267(3) 0.5961(5) 0.2148(7) 0.0254(18) Uani 1 1 d . . .
C6A C 0.6954(3) 0.5402(5) 0.2974(7) 0.0273(18) Uani 1 1 d . . .
C7A C 0.7184(3) 0.4890(5) 0.4003(7) 0.0266(18) Uani 1 1 d . . .
C8A C 0.7746(3) 0.4966(5) 0.4231(7) 0.0254(18) Uani 1 1 d . . .
C9A C 0.8077(3) 0.5534(5) 0.3416(7) 0.0277(19) Uani 1 1 d . . .
C10A C 0.7830(3) 0.6012(5) 0.2364(6) 0.0220(17) Uani 1 1 d . . .
C11A C 0.6856(3) 0.6433(6) 0.1267(7) 0.0301(19) Uani 1 1 d . . .
C12A C 0.6281(3) 0.6115(6) 0.1710(7) 0.034(2) Uani 1 1 d . . .
C13A C 0.5977(3) 0.6895(6) 0.2324(8) 0.036(2) Uani 1 1 d . . .
H13D H 0.6174 0.7096 0.3099 0.055 Uiso 1 1 calc R . .
H13E H 0.5622 0.6689 0.2543 0.055 Uiso 1 1 calc R . .
H13F H 0.5942 0.7395 0.1719 0.055 Uiso 1 1 calc R . .
C14A C 0.6825(3) 0.4342(6) 0.4854(8) 0.041(2) Uani 1 1 d . . .
H14D H 0.6622 0.3906 0.4331 0.061 Uiso 1 1 calc R . .
H14E H 0.6579 0.4746 0.5272 0.061 Uiso 1 1 calc R . .
H14F H 0.7045 0.4025 0.5502 0.061 Uiso 1 1 calc R . .
C15A C 0.9865(3) 0.7225(6) 0.3245(7) 0.031(2) Uani 1 1 d . . .
C16A C 1.0429(3) 0.7158(6) 0.3813(8) 0.034(2) Uani 1 1 d . . .
C17A C 1.0760(4) 0.6447(6) 0.3560(8) 0.041(2) Uani 1 1 d . . .
H17A H 1.1106 0.6466 0.3959 0.049 Uiso 1 1 calc R . .
C18A C 1.0636(3) 0.5640(6) 0.2721(8) 0.035(2) Uani 1 1 d . . .
H18A H 1.0798 0.5087 0.2964 0.043 Uiso 1 1 calc R . .
C19A C 1.0316(4) 0.5643(6) 0.1657(8) 0.037(2) Uani 1 1 d . . .
H19A H 1.0181 0.6204 0.1358 0.044 Uiso 1 1 calc R . .
C20A C 1.0150(3) 0.4781(6) 0.0883(7) 0.033(2) Uani 1 1 d . . .
H20A H 1.0394 0.4275 0.1136 0.039 Uiso 1 1 calc R . .
C21A C 0.9561(3) 0.4516(5) 0.1171(7) 0.032(2) Uani 1 1 d . . .
H21A H 0.9324 0.5035 0.0937 0.039 Uiso 1 1 calc R . .
C22A C 0.9331(3) 0.3642(6) 0.0462(8) 0.037(2) Uani 1 1 d . . .
H22A H 0.9397 0.3719 -0.0465 0.044 Uiso 1 1 calc R . .
C23A C 0.8711(4) 0.3506(6) 0.0564(7) 0.040(2) Uani 1 1 d . . .
H23A H 0.8639 0.2847 0.0619 0.048 Uiso 1 1 calc R . .
C24A C 0.8364(3) 0.3896(6) -0.0597(7) 0.034(2) Uani 1 1 d . . .
H24A H 0.8467 0.4538 -0.0723 0.041 Uiso 1 1 calc R . .
C25A C 0.7744(3) 0.3854(6) -0.0376(8) 0.034(2) Uani 1 1 d . . .
H25A H 0.7668 0.4226 0.0389 0.041 Uiso 1 1 calc R . .
C26A C 0.7357(3) 0.4147(5) -0.1493(7) 0.033(2) Uani 1 1 d . . .
H26A H 0.7436 0.3769 -0.2251 0.039 Uiso 1 1 calc R . .
C27A C 0.6740(4) 0.4045(6) -0.1250(8) 0.037(2) Uani 1 1 d . . .
H27A H 0.6538 0.4281 -0.2020 0.044 Uiso 1 1 calc R . .
C28A C 0.6564(3) 0.4585(6) -0.0082(7) 0.034(2) Uani 1 1 d . . .
H28A H 0.6743 0.4511 0.0727 0.040 Uiso 1 1 calc R . .
C29A C 0.6145(4) 0.5175(6) -0.0232(8) 0.040(2) Uani 1 1 d . . .
H29A H 0.5977 0.5205 -0.1059 0.048 Uiso 1 1 calc R . .
C30A C 1.0594(4) 0.7996(7) 0.4651(8) 0.050(3) Uani 1 1 d . . .
H30D H 1.0967 0.7938 0.4947 0.075 Uiso 1 1 calc R . .
H30E H 1.0368 0.8029 0.5389 0.075 Uiso 1 1 calc R . .
H30F H 1.0549 0.8544 0.4141 0.075 Uiso 1 1 calc R . .
C31A C 1.0194(4) 0.4982(6) -0.0606(8) 0.047(3) Uani 1 1 d . . .
H31D H 1.0151 0.4421 -0.1088 0.070 Uiso 1 1 calc R . .
H31E H 1.0544 0.5243 -0.0757 0.070 Uiso 1 1 calc R . .
H31F H 0.9914 0.5406 -0.0885 0.070 Uiso 1 1 calc R . .
C32A C 0.9644(4) 0.2767(7) 0.0922(12) 0.076(4) Uani 1 1 d . . .
H32D H 0.9496 0.2243 0.0467 0.114 Uiso 1 1 calc R . .
H32E H 0.9608 0.2687 0.1841 0.114 Uiso 1 1 calc R . .
H32F H 1.0022 0.2831 0.0742 0.114 Uiso 1 1 calc R . .
C33A C 0.8495(4) 0.3351(7) -0.1843(7) 0.049(3) Uani 1 1 d . . .
H33D H 0.8336 0.3657 -0.2594 0.074 Uiso 1 1 calc R . .
H33E H 0.8348 0.2744 -0.1790 0.074 Uiso 1 1 calc R . .
H33F H 0.8882 0.3316 -0.1916 0.074 Uiso 1 1 calc R . .
C34A C 0.7470(4) 0.5167(6) -0.1856(8) 0.041(2) Uani 1 1 d . . .
H34D H 0.7830 0.5220 -0.2172 0.061 Uiso 1 1 calc R . .
H34E H 0.7440 0.5546 -0.1098 0.061 Uiso 1 1 calc R . .
H34F H 0.7210 0.5363 -0.2521 0.061 Uiso 1 1 calc R . .
C35A C 0.7454(3) 0.2665(6) 0.1114(8) 0.037(2) Uani 1 1 d . . .
C36A C 0.7287(4) 0.1668(6) 0.1206(9) 0.048(3) Uani 1 1 d . . .
H36D H 0.7229 0.1420 0.0346 0.072 Uiso 1 1 calc R . .
H36E H 0.6958 0.1623 0.1668 0.072 Uiso 1 1 calc R . .
H36F H 0.7570 0.1329 0.1663 0.072 Uiso 1 1 calc R . .
C37A C 0.6650(5) 0.2469(7) -0.2109(9) 0.068(3) Uani 1 1 d . . .
H37D H 0.6570 0.2776 -0.2921 0.102 Uiso 1 1 calc R . .
H37E H 0.6415 0.1949 -0.2036 0.102 Uiso 1 1 calc R . .
H37F H 0.7022 0.2268 -0.2077 0.102 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C15 N1 C2 128.7(7) . . ?
C6 O3 C12 106.2(6) . . ?
C29 O5 C12 117.5(6) . . ?
C37 O6 C27 111.9(7) . . ?
C35 O7 C25 118.7(6) . . ?
O1 C1 C9 121.9(7) . . ?
O1 C1 C2 118.7(7) . . ?
C9 C1 C2 119.4(7) . . ?
C3 C2 N1 124.8(7) . . ?
C3 C2 C1 120.7(7) . . ?
N1 C2 C1 114.4(7) . . ?
C2 C3 C4 120.5(7) . . ?
O12 C4 C3 120.3(7) . . ?
O12 C4 C10 120.3(7) . . ?
C3 C4 C10 119.3(6) . . ?
C6 C5 C10 120.0(7) . . ?
C6 C5 C11 106.6(7) . . ?
C10 C5 C11 133.2(7) . . ?
O3 C6 C7 119.8(7) . . ?
O3 C6 C5 115.6(7) . . ?
C7 C6 C5 124.6(7) . . ?
C6 C7 C8 114.4(7) . . ?
C6 C7 C14 121.9(8) . . ?
C8 C7 C14 123.7(7) . . ?
O2 C8 C7 116.0(7) . . ?
O2 C8 C9 120.0(7) . . ?
C7 C8 C9 124.0(7) . . ?
C10 C9 C1 120.8(7) . . ?
C10 C9 C8 118.2(7) . . ?
C1 C9 C8 120.7(7) . . ?
C9 C10 C5 118.7(7) . . ?
C9 C10 C4 117.2(7) . . ?
C5 C10 C4 124.1(7) . . ?
O4 C11 C5 132.9(8) . . ?
O4 C11 C12 122.8(7) . . ?
C5 C11 C12 104.2(7) . . ?
O5 C12 O3 109.0(7) . . ?
O5 C12 C13 105.9(6) . . ?
O3 C12 C13 109.2(7) . . ?
O5 C12 C11 115.7(7) . . ?
O3 C12 C11 106.9(6) . . ?
C13 C12 C11 109.9(7) . . ?
O11 C15 N1 122.5(8) . . ?
O11 C15 C16 121.5(8) . . ?
N1 C15 C16 115.9(7) . . ?
C17 C16 C15 120.0(8) . . ?
C17 C16 C30 124.5(8) . . ?
C15 C16 C30 115.5(7) . . ?
C16 C17 C18 129.6(8) . . ?
C19 C18 C17 125.1(8) . . ?
C18 C19 C20 122.7(8) . . ?
C19 C20 C31 110.3(7) . . ?
C19 C20 C21 109.3(7) . . ?
C31 C20 C21 111.2(7) . . ?
O10 C21 C20 107.1(6) . . ?
O10 C21 C22 110.2(7) . . ?
C20 C21 C22 114.8(7) . . ?
C23 C22 C32 110.5(7) . . ?
C23 C22 C21 112.2(7) . . ?
C32 C22 C21 111.3(6) . . ?
O9 C23 C22 109.1(6) . . ?
O9 C23 C24 109.5(6) . . ?
C22 C23 C24 115.9(7) . . ?
C33 C24 C23 108.7(7) . . ?
C33 C24 C25 113.1(6) . . ?
C23 C24 C25 110.1(7) . . ?
O7 C25 C24 107.5(6) . . ?
O7 C25 C26 105.0(6) . . ?
C24 C25 C26 117.4(6) . . ?
C27 C26 C25 115.1(7) . . ?
C27 C26 C34 109.8(7) . . ?
C25 C26 C34 111.3(6) . . ?
O6 C27 C28 112.1(7) . . ?
O6 C27 C26 109.6(7) . . ?
C28 C27 C26 115.3(7) . . ?
C29 C28 C27 123.2(7) . . ?
C28 C29 O5 130.5(8) . . ?
O8 C35 O7 123.6(8) . . ?
O8 C35 C36 124.8(8) . . ?
O7 C35 C36 111.6(7) . . ?
C2A N1A C15A 127.3(7) . . ?
C6A O3A C12A 107.0(6) . . ?
C29A O5A C12A 120.0(7) . . ?
C37A O6A C27A 116.3(6) . . ?
C35A O7A C25A 118.4(6) . . ?
O1A C1A C9A 123.9(7) . . ?
O1A C1A C2A 117.0(7) . . ?
C9A C1A C2A 119.0(7) . . ?
C3A C2A N1A 125.9(7) . . ?
C3A C2A C1A 119.4(7) . . ?
N1A C2A C1A 114.7(7) . . ?
C2A C3A C4A 120.7(7) . . ?
O12A C4A C3A 119.7(7) . . ?
O12A C4A C10A 121.1(7) . . ?
C3A C4A C10A 119.1(7) . . ?
C10A C5A C6A 119.5(7) . . ?
C10A C5A C11A 135.4(7) . . ?
C6A C5A C11A 104.8(7) . . ?
O3A C6A C7A 120.7(7) . . ?
O3A C6A C5A 116.2(7) . . ?
C7A C6A C5A 123.1(7) . . ?
C6A C7A C8A 116.8(7) . . ?
C6A C7A C14A 119.9(7) . . ?
C8A C7A C14A 123.2(7) . . ?
O2A C8A C7A 118.7(7) . . ?
O2A C8A C9A 119.6(7) . . ?
C7A C8A C9A 121.6(7) . . ?
C10A C9A C8A 119.5(7) . . ?
C10A C9A C1A 120.9(7) . . ?
C8A C9A C1A 119.2(7) . . ?
C5A C10A C9A 119.3(7) . . ?
C5A C10A C4A 122.3(7) . . ?
C9A C10A C4A 118.4(7) . . ?
O4A C11A C5A 132.9(8) . . ?
O4A C11A C12A 120.6(7) . . ?
C5A C11A C12A 106.4(6) . . ?
O5A C12A O3A 108.8(6) . . ?
O5A C12A C13A 107.2(7) . . ?
O3A C12A C13A 109.6(6) . . ?
O5A C12A C11A 115.1(6) . . ?
O3A C12A C11A 104.6(6) . . ?
C13A C12A C11A 111.4(7) . . ?
O11A C15A N1A 120.9(8) . . ?
O11A C15A C16A 122.6(8) . . ?
N1A C15A C16A 116.5(7) . . ?
C17A C16A C15A 122.4(8) . . ?
C17A C16A C30A 124.7(8) . . ?
C15A C16A C30A 112.8(7) . . ?
C16A C17A C18A 127.6(8) . . ?
C19A C18A C17A 125.4(8) . . ?
C18A C19A C20A 124.3(8) . . ?
C19A C20A C21A 109.7(6) . . ?
C19A C20A C31A 108.9(7) . . ?
C21A C20A C31A 109.9(7) . . ?
O10A C21A C20A 105.3(6) . . ?
O10A C21A C22A 110.1(7) . . ?
C20A C21A C22A 116.1(6) . . ?
C23A C22A C32A 110.6(7) . . ?
C23A C22A C21A 114.3(7) . . ?
C32A C22A C21A 111.3(7) . . ?
O9A C23A C24A 109.9(7) . . ?
O9A C23A C22A 108.0(7) . . ?
C24A C23A C22A 114.4(7) . . ?
C23A C24A C33A 108.8(7) . . ?
C23A C24A C25A 112.7(7) . . ?
C33A C24A C25A 109.9(7) . . ?
O7A C25A C26A 107.3(6) . . ?
O7A C25A C24A 106.1(6) . . ?
C26A C25A C24A 117.7(6) . . ?
C25A C26A C27A 115.8(6) . . ?
C25A C26A C34A 109.6(7) . . ?
C27A C26A C34A 108.3(7) . . ?
O6A C27A C28A 107.0(6) . . ?
O6A C27A C26A 113.6(6) . . ?
C28A C27A C26A 113.1(7) . . ?
C29A C28A C27A 119.1(7) . . ?
C28A C29A O5A 127.5(8) . . ?
O8A C35A O7A 123.3(8) . . ?
O8A C35A C36A 125.2(8) . . ?
O7A C35A C36A 111.5(8) . . ?
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
N1 C15 1.380(10) . ?
N1 C2 1.394(9) . ?
O1 C1 1.249(8) . ?
O2 C8 1.371(9) . ?
O3 C6 1.376(8) . ?
O3 C12 1.468(9) . ?
O4 C11 1.206(10) . ?
O5 C29 1.396(10) . ?
O5 C12 1.409(9) . ?
O6 C37 1.427(9) . ?
O6 C27 1.464(10) . ?
O7 C35 1.352(10) . ?
O7 C25 1.498(9) . ?
O8 C35 1.207(9) . ?
O9 C23 1.473(8) . ?
O10 C21 1.438(9) . ?
O11 C15 1.249(9) . ?
O12 C4 1.231(8) . ?
C1 C9 1.441(10) . ?
C1 C2 1.501(10) . ?
C2 C3 1.353(10) . ?
C3 C4 1.459(10) . ?
C4 C10 1.519(10) . ?
C5 C6 1.401(10) . ?
C5 C10 1.414(10) . ?
C5 C11 1.489(10) . ?
C6 C7 1.397(10) . ?
C7 C8 1.408(11) . ?
C7 C14 1.514(11) . ?
C8 C9 1.446(11) . ?
C9 C10 1.414(9) . ?
C11 C12 1.553(12) . ?
C12 C13 1.529(11) . ?
C15 C16 1.499(11) . ?
C16 C17 1.361(11) . ?
C16 C30 1.503(11) . ?
C17 C18 1.480(11) . ?
C18 C19 1.352(10) . ?
C19 C20 1.518(11) . ?
C20 C31 1.541(11) . ?
C20 C21 1.555(11) . ?
C21 C22 1.592(11) . ?
C22 C23 1.543(11) . ?
C22 C32 1.545(10) . ?
C23 C24 1.548(10) . ?
C24 C33 1.519(11) . ?
C24 C25 1.551(11) . ?
C25 C26 1.552(9) . ?
C26 C27 1.526(11) . ?
C26 C34 1.577(11) . ?
C27 C28 1.515(11) . ?
C28 C29 1.333(11) . ?
C35 C36 1.525(11) . ?
N1A C2A 1.400(10) . ?
N1A C15A 1.406(9) . ?
O1A C1A 1.257(8) . ?
O2A C8A 1.357(8) . ?
O3A C6A 1.378(8) . ?
O3A C12A 1.492(9) . ?
O4A C11A 1.198(9) . ?
O5A C29A 1.394(9) . ?
O5A C12A 1.415(9) . ?
O6A C37A 1.430(10) . ?
O6A C27A 1.476(10) . ?
O7A C35A 1.339(9) . ?
O7A C25A 1.501(9) . ?
O8A C35A 1.219(10) . ?
O9A C23A 1.442(9) . ?
O10A C21A 1.446(9) . ?
O11A C15A 1.252(9) . ?
O12A C4A 1.246(9) . ?
C1A C9A 1.469(10) . ?
C1A C2A 1.511(10) . ?
C2A C3A 1.382(11) . ?
C3A C4A 1.475(11) . ?
C4A C10A 1.495(10) . ?
C5A C10A 1.398(10) . ?
C5A C6A 1.427(10) . ?
C5A C11A 1.494(11) . ?
C6A C7A 1.394(10) . ?
C7A C8A 1.398(11) . ?
C7A C14A 1.500(10) . ?
C8A C9A 1.453(10) . ?
C9A C10A 1.403(10) . ?
C11A C12A 1.576(11) . ?
C12A C13A 1.515(11) . ?
C15A C16A 1.486(11) . ?
C16A C17A 1.352(11) . ?
C16A C30A 1.540(11) . ?
C17A C18A 1.482(11) . ?
C18A C19A 1.320(11) . ?
C19A C20A 1.535(11) . ?
C20A C21A 1.541(10) . ?
C20A C31A 1.566(10) . ?
C21A C22A 1.563(11) . ?
C22A C23A 1.547(11) . ?
C22A C32A 1.555(12) . ?
C23A C24A 1.545(11) . ?
C24A C33A 1.552(10) . ?
C24A C25A 1.555(11) . ?
C25A C26A 1.520(11) . ?
C26A C27A 1.556(11) . ?
C26A C34A 1.563(11) . ?
C27A C28A 1.515(10) . ?
C28A C29A 1.347(11) . ?
C35A C36A 1.516(12) . ?
