#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051976.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_7051976
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                 91.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.605(6)
_cell_length_b                   14.569(4)
_cell_length_c                   10.318(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      4
_cell_volume                     3696.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14061
_diffrn_reflns_theta_full        70.04
_diffrn_reflns_theta_max         70.04
_diffrn_reflns_theta_min         3.53
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²+1.1464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                8227
_reflns_number_total             13496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804746d.txt
_cod_data_source_block           RSI
_cod_original_cell_volume        3697(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7051976
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 0.55177(15) 0.7384(3) 0.8557(4) 0.0693(10) Uani 1 1 d . . .
H1 H 0.5428 0.7787 0.9120 0.083 Uiso 1 1 calc R . .
O1 O 0.61539(13) 0.8648(2) 0.9614(3) 0.0720(9) Uani 1 1 d . . .
O2 O 0.70540(15) 0.9486(3) 1.0006(4) 0.0880(11) Uani 1 1 d . . .
H2 H 0.6724 0.9412 1.0018 0.132 Uiso 1 1 calc R . .
O3 O 0.85582(14) 0.8416(3) 0.7741(3) 0.0793(10) Uani 1 1 d . . .
O4 O 0.80296(16) 0.6686(3) 0.5697(4) 0.0928(12) Uani 1 1 d . . .
O5 O 0.89767(14) 0.7942(3) 0.5855(4) 0.0853(10) Uani 1 1 d . . .
O6 O 0.82838(17) 1.0426(3) 0.3561(5) 0.1054(14) Uani 1 1 d . . .
O7 O 0.72935(15) 1.0838(2) 0.4417(4) 0.0790(10) Uani 1 1 d . . .
O8 O 0.7612(3) 1.0890(4) 0.6474(6) 0.135(2) Uani 1 1 d . . .
O9 O 0.64764(15) 1.0131(3) 0.6646(4) 0.0880(11) Uani 1 1 d . . .
H9 H 0.6804 1.0235 0.6696 0.132 Uiso 1 1 calc R . .
O10 O 0.55276(18) 0.9427(3) 0.7383(4) 0.1008(13) Uani 1 1 d . . .
H10 H 0.5842 0.9574 0.7567 0.151 Uiso 1 1 calc R . .
O11 O 0.52389(15) 0.6062(3) 0.7584(4) 0.0847(10) Uani 1 1 d . . .
O12 O 0.69058(15) 0.6866(3) 0.5573(4) 0.0916(12) Uani 1 1 d . . .
C1 C 0.63636(19) 0.8189(3) 0.8738(5) 0.0610(11) Uani 1 1 d . . .
C2 C 0.60327(18) 0.7473(3) 0.8076(5) 0.0621(11) Uani 1 1 d . . .
C3 C 0.62307(19) 0.6992(3) 0.7090(5) 0.0664(12) Uani 1 1 d . . .
H3 H 0.6020 0.6536 0.6692 0.080 Uiso 1 1 calc R . .
C4 C 0.67732(19) 0.7179(3) 0.6640(5) 0.0661(12) Uani 1 1 d . . .
C5 C 0.77048(19) 0.7823(3) 0.7235(4) 0.0609(11) Uani 1 1 d . . .
C6 C 0.80131(19) 0.8434(4) 0.7983(5) 0.0681(12) Uani 1 1 d . . .
C7 C 0.7816(2) 0.9021(4) 0.8894(5) 0.0699(13) Uani 1 1 d . . .
C8 C 0.7262(2) 0.8943(3) 0.9085(5) 0.0690(12) Uani 1 1 d . . .
C9 C 0.69246(18) 0.8320(3) 0.8372(4) 0.0574(10) Uani 1 1 d . . .
C10 C 0.71461(18) 0.7771(3) 0.7415(4) 0.0581(10) Uani 1 1 d . . .
C11 C 0.8089(2) 0.7310(4) 0.6463(5) 0.0719(13) Uani 1 1 d . . .
C12 C 0.8651(2) 0.7654(4) 0.6884(5) 0.0765(14) Uani 1 1 d . . .
C13 C 0.8962(3) 0.6902(5) 0.7606(7) 0.108(2) Uani 1 1 d . . .
H13A H 0.9319 0.7119 0.7848 0.161 Uiso 1 1 calc R . .
H13B H 0.8991 0.6374 0.7055 0.161 Uiso 1 1 calc R . .
H13C H 0.8773 0.6736 0.8371 0.161 Uiso 1 1 calc R . .
C14 C 0.8181(3) 0.9658(6) 0.9644(7) 0.127(3) Uani 1 1 d . . .
H14A H 0.8195 1.0238 0.9204 0.190 Uiso 1 1 calc R . .
H14B H 0.8540 0.9400 0.9715 0.190 Uiso 1 1 calc R . .
H14C H 0.8043 0.9747 1.0495 0.190 Uiso 1 1 calc R . .
C15 C 0.5134(2) 0.6739(4) 0.8250(5) 0.0682(12) Uani 1 1 d . . .
C16 C 0.4591(2) 0.6876(4) 0.8813(5) 0.0748(13) Uani 1 1 d . . .
C17 C 0.4289(2) 0.7605(4) 0.8514(6) 0.0888(17) Uani 1 1 d . . .
H17 H 0.3956 0.7641 0.8916 0.107 Uiso 1 1 calc R . .
C18 C 0.4411(2) 0.8364(4) 0.7631(6) 0.0895(17) Uani 1 1 d . . .
H18 H 0.4271 0.8935 0.7844 0.107 Uiso 1 1 calc R . .
C19 C 0.4698(2) 0.8329(4) 0.6565(6) 0.0821(15) Uani 1 1 d . . .
H19 H 0.4812 0.7753 0.6296 0.099 Uiso 1 1 calc R . .
C20 C 0.4854(2) 0.9126(4) 0.5764(6) 0.0772(14) Uani 1 1 d . . .
H20 H 0.4635 0.9652 0.6026 0.093 Uiso 1 1 calc R . .
C21 C 0.5453(2) 0.9376(4) 0.6001(5) 0.0715(13) Uani 1 1 d . . .
H21 H 0.5674 0.8866 0.5691 0.086 Uiso 1 1 calc R . .
C22 C 0.5647(2) 1.0248(3) 0.5366(6) 0.0743(13) Uani 1 1 d . . .
H22 H 0.5518 1.0222 0.4458 0.089 Uiso 1 1 calc R . .
C23 C 0.6273(2) 1.0335(4) 0.5351(5) 0.0718(13) Uani 1 1 d . . .
H23 H 0.6358 1.0979 0.5173 0.086 Uiso 1 1 calc R . .
C24 C 0.6555(2) 0.9753(4) 0.4347(5) 0.0709(13) Uani 1 1 d . . .
H24 H 0.6463 0.9108 0.4504 0.085 Uiso 1 1 calc R . .
C25 C 0.7176(2) 0.9854(3) 0.4489(5) 0.0695(13) Uani 1 1 d . . .
H25 H 0.7296 0.9625 0.5343 0.083 Uiso 1 1 calc R . .
C26 C 0.7513(2) 0.9402(4) 0.3456(5) 0.0739(13) Uani 1 1 d . . .
H26 H 0.7417 0.9710 0.2636 0.089 Uiso 1 1 calc R . .
C27 C 0.8129(2) 0.9491(4) 0.3645(6) 0.0819(15) Uani 1 1 d . . .
H27 H 0.8293 0.9170 0.2920 0.098 Uiso 1 1 calc R . .
C28 C 0.8353(2) 0.9058(4) 0.4872(6) 0.0809(15) Uani 1 1 d . . .
H28 H 0.8213 0.9233 0.5661 0.097 Uiso 1 1 calc R . .
C29 C 0.8736(2) 0.8447(4) 0.4861(6) 0.0853(15) Uani 1 1 d . . .
H29 H 0.8872 0.8329 0.4047 0.102 Uiso 1 1 calc R . .
C30 C 0.4417(3) 0.6122(5) 0.9697(6) 0.1004(19) Uani 1 1 d . . .
H30A H 0.4396 0.5555 0.9224 0.151 Uiso 1 1 calc R . .
H30B H 0.4067 0.6265 1.0029 0.151 Uiso 1 1 calc R . .
H30C H 0.4678 0.6062 1.0404 0.151 Uiso 1 1 calc R . .
C31 C 0.4730(3) 0.8949(5) 0.4309(7) 0.110(2) Uani 1 1 d . . .
H31A H 0.4376 0.8677 0.4201 0.165 Uiso 1 1 calc R . .
H31B H 0.4998 0.8540 0.3978 0.165 Uiso 1 1 calc R . .
H31C H 0.4739 0.9520 0.3845 0.165 Uiso 1 1 calc R . .
C32 C 0.5400(3) 1.1103(4) 0.5945(7) 0.0967(19) Uani 1 1 d . . .
H32A H 0.5012 1.1087 0.5814 0.145 Uiso 1 1 calc R . .
H32B H 0.5542 1.1638 0.5530 0.145 Uiso 1 1 calc R . .
H32C H 0.5489 1.1127 0.6857 0.145 Uiso 1 1 calc R . .
C33 C 0.6337(3) 1.0011(6) 0.2972(6) 0.105(2) Uani 1 1 d . . .
H33A H 0.6559 0.9726 0.2337 0.157 Uiso 1 1 calc R . .
H33B H 0.6349 1.0665 0.2867 0.157 Uiso 1 1 calc R . .
H33C H 0.5969 0.9801 0.2857 0.157 Uiso 1 1 calc R . .
C34 C 0.7365(3) 0.8396(4) 0.3274(7) 0.0923(17) Uani 1 1 d . . .
H34A H 0.7398 0.8084 0.4093 0.138 Uiso 1 1 calc R . .
H34B H 0.7606 0.8119 0.2673 0.138 Uiso 1 1 calc R . .
H34C H 0.6997 0.8348 0.2942 0.138 Uiso 1 1 calc R . .
C35 C 0.7546(3) 1.1242(4) 0.5423(8) 0.0897(17) Uani 1 1 d . . .
C36 C 0.7731(3) 1.2193(4) 0.5073(9) 0.122(3) Uani 1 1 d . . .
H36A H 0.7821 1.2530 0.5850 0.183 Uiso 1 1 calc R . .
H36B H 0.7445 1.2502 0.4594 0.183 Uiso 1 1 calc R . .
H36C H 0.8047 1.2151 0.4551 0.183 Uiso 1 1 calc R . .
C37 C 0.8820(3) 1.0558(7) 0.3198(9) 0.141(3) Uani 1 1 d . . .
H37A H 0.8881 1.1199 0.3047 0.211 Uiso 1 1 calc R . .
H37B H 0.8883 1.0220 0.2418 0.211 Uiso 1 1 calc R . .
H37C H 0.9064 1.0346 0.3878 0.211 Uiso 1 1 calc R . .
N1A N 0.94837(15) 0.6480(3) 0.3538(4) 0.0694(10) Uani 1 1 d . . .
H1A H 0.9595 0.6087 0.4109 0.083 Uiso 1 1 calc R . .
O1A O 0.88733(13) 0.5240(2) 0.4658(3) 0.0735(9) Uani 1 1 d . . .
O2A O 0.79767(15) 0.4460(3) 0.5158(4) 0.0786(10) Uani 1 1 d . . .
H2A H 0.8292 0.4628 0.5282 0.118 Uiso 1 1 calc R . .
O3A O 0.64177(13) 0.5410(2) 0.2720(3) 0.0703(8) Uani 1 1 d . . .
O4A O 0.69086(14) 0.7015(3) 0.0488(4) 0.0866(11) Uani 1 1 d . . .
O5A O 0.59684(13) 0.5768(3) 0.0758(4) 0.0753(9) Uani 1 1 d . . .
O6A O 0.65940(17) 0.3179(3) -0.1061(4) 0.0935(12) Uani 1 1 d . . .
O7A O 0.76249(15) 0.2894(2) -0.0114(4) 0.0765(9) Uani 1 1 d . . .
O8A O 0.7439(2) 0.3175(4) 0.1969(5) 0.1230(17) Uani 1 1 d . . .
O9A O 0.85387(16) 0.3837(4) 0.1786(4) 0.0990(13) Uani 1 1 d . . .
H9A H 0.8261 0.3579 0.2012 0.148 Uiso 1 1 calc R . .
O10A O 0.95298(18) 0.4363(4) 0.2546(4) 0.0986(13) Uani 1 1 d . . .
H10A H 0.9246 0.4113 0.2747 0.148 Uiso 1 1 calc R . .
O11A O 0.97112(17) 0.7800(3) 0.2516(4) 0.0946(12) Uani 1 1 d . . .
O12A O 0.80236(16) 0.6846(3) 0.0456(4) 0.0973(13) Uani 1 1 d . . .
C1A C 0.86379(18) 0.5671(3) 0.3758(5) 0.0604(11) Uani 1 1 d . . .
C2A C 0.89563(18) 0.6367(3) 0.3045(5) 0.0623(11) Uani 1 1 d . . .
C3A C 0.8734(2) 0.6795(4) 0.2004(5) 0.0705(12) Uani 1 1 d . . .
H3A H 0.8936 0.7234 0.1576 0.085 Uiso 1 1 calc R . .
C4A C 0.81832(19) 0.6588(3) 0.1531(5) 0.0664(12) Uani 1 1 d . . .
C5A C 0.72649(18) 0.5988(3) 0.2175(4) 0.0594(11) Uani 1 1 d . . .
C6A C 0.69679(18) 0.5414(3) 0.2994(4) 0.0600(11) Uani 1 1 d . . .
C7A C 0.7186(2) 0.4884(3) 0.3977(5) 0.0629(11) Uani 1 1 d . . .
C8A C 0.7743(2) 0.4956(3) 0.4175(4) 0.0612(11) Uani 1 1 d . . .
C9A C 0.80705(18) 0.5535(3) 0.3415(4) 0.0566(10) Uani 1 1 d . . .
C10A C 0.78306(18) 0.6040(3) 0.2381(4) 0.0594(10) Uani 1 1 d . . .
C11A C 0.6865(2) 0.6443(3) 0.1335(5) 0.0672(12) Uani 1 1 d . . .
C12A C 0.6302(2) 0.6122(4) 0.1745(5) 0.0682(12) Uani 1 1 d . . .
C13A C 0.5995(2) 0.6879(4) 0.2404(6) 0.0864(16) Uani 1 1 d . . .
H13D H 0.6187 0.7052 0.3191 0.130 Uiso 1 1 calc R . .
H13E H 0.5638 0.6666 0.2603 0.130 Uiso 1 1 calc R . .
H13F H 0.5965 0.7400 0.1837 0.130 Uiso 1 1 calc R . .
C14A C 0.6830(2) 0.4308(4) 0.4809(6) 0.0841(16) Uani 1 1 d . . .
H14D H 0.6705 0.3781 0.4326 0.126 Uiso 1 1 calc R . .
H14E H 0.6523 0.4663 0.5064 0.126 Uiso 1 1 calc R . .
H14F H 0.7034 0.4111 0.5567 0.126 Uiso 1 1 calc R . .
C15A C 0.9844(2) 0.7147(4) 0.3212(5) 0.0733(13) Uani 1 1 d . . .
C16A C 1.0410(2) 0.7051(4) 0.3786(6) 0.0808(15) Uani 1 1 d . . .
C17A C 1.0726(2) 0.6355(5) 0.3487(6) 0.0875(16) Uani 1 1 d . . .
H17A H 1.1078 0.6374 0.3842 0.105 Uiso 1 1 calc R . .
C18A C 1.0597(2) 0.5561(5) 0.2674(7) 0.0909(17) Uani 1 1 d . . .
H18A H 1.0747 0.5003 0.2936 0.109 Uiso 1 1 calc R . .
C19A C 1.0289(2) 0.5556(4) 0.1609(6) 0.0784(14) Uani 1 1 d . . .
H19A H 1.0167 0.6122 0.1301 0.094 Uiso 1 1 calc R . .
C20A C 1.0118(2) 0.4725(4) 0.0842(6) 0.0782(14) Uani 1 1 d . . .
H20A H 1.0359 0.4216 0.1095 0.094 Uiso 1 1 calc R . .
C21A C 0.9538(2) 0.4457(4) 0.1160(5) 0.0722(13) Uani 1 1 d . . .
H21A H 0.9298 0.4968 0.0908 0.087 Uiso 1 1 calc R . .
C22A C 0.9323(2) 0.3593(4) 0.0485(6) 0.0801(15) Uani 1 1 d . . .
H22A H 0.9408 0.3645 -0.0433 0.096 Uiso 1 1 calc R . .
C23A C 0.8698(2) 0.3473(4) 0.0557(5) 0.0732(13) Uani 1 1 d . . .
H23A H 0.8621 0.2813 0.0558 0.088 Uiso 1 1 calc R . .
C24A C 0.8370(2) 0.3899(4) -0.0567(5) 0.0743(13) Uani 1 1 d . . .
H24A H 0.8474 0.4546 -0.0626 0.089 Uiso 1 1 calc R . .
C25A C 0.7758(2) 0.3859(3) -0.0351(5) 0.0673(12) Uani 1 1 d . . .
H25A H 0.7681 0.4212 0.0431 0.081 Uiso 1 1 calc R . .
C26A C 0.7379(2) 0.4196(4) -0.1451(5) 0.0709(13) Uani 1 1 d . . .
H26A H 0.7457 0.3830 -0.2220 0.085 Uiso 1 1 calc R . .
C27A C 0.6774(2) 0.4105(4) -0.1226(5) 0.0747(13) Uani 1 1 d . . .
H27A H 0.6579 0.4355 -0.1992 0.090 Uiso 1 1 calc R . .
C28A C 0.6587(2) 0.4621(4) -0.0074(5) 0.0700(12) Uani 1 1 d . . .
H28A H 0.6753 0.4515 0.0735 0.084 Uiso 1 1 calc R . .
C29A C 0.6187(2) 0.5225(4) -0.0186(5) 0.0740(13) Uani 1 1 d . . .
H29A H 0.6033 0.5292 -0.1015 0.089 Uiso 1 1 calc R . .
C30A C 1.0588(3) 0.7850(5) 0.4609(7) 0.105(2) Uani 1 1 d . . .
H30D H 1.0947 0.7738 0.4966 0.158 Uiso 1 1 calc R . .
H30E H 1.0340 0.7930 0.5300 0.158 Uiso 1 1 calc R . .
H30F H 1.0591 0.8396 0.4088 0.158 Uiso 1 1 calc R . .
C31A C 1.0174(3) 0.4897(6) -0.0605(7) 0.114(2) Uani 1 1 d . . .
H31D H 1.0178 0.4321 -0.1056 0.171 Uiso 1 1 calc R . .
H31E H 1.0507 0.5221 -0.0746 0.171 Uiso 1 1 calc R . .
H31F H 0.9872 0.5259 -0.0924 0.171 Uiso 1 1 calc R . .
C32A C 0.9613(3) 0.2733(5) 0.1012(11) 0.143(3) Uani 1 1 d . . .
H32D H 0.9473 0.2201 0.0563 0.214 Uiso 1 1 calc R . .
H32E H 0.9550 0.2673 0.1922 0.214 Uiso 1 1 calc R . .
H32F H 0.9996 0.2785 0.0882 0.214 Uiso 1 1 calc R . .
C33A C 0.8517(3) 0.3429(7) -0.1844(6) 0.123(3) Uani 1 1 d . . .
H33D H 0.8284 0.3655 -0.2536 0.184 Uiso 1 1 calc R . .
H33E H 0.8470 0.2778 -0.1764 0.184 Uiso 1 1 calc R . .
H33F H 0.8889 0.3561 -0.2030 0.184 Uiso 1 1 calc R . .
C34A C 0.7512(3) 0.5199(4) -0.1773(6) 0.0918(17) Uani 1 1 d . . .
H34D H 0.7850 0.5225 -0.2208 0.138 Uiso 1 1 calc R . .
H34E H 0.7540 0.5549 -0.0986 0.138 Uiso 1 1 calc R . .
H34F H 0.7228 0.5448 -0.2327 0.138 Uiso 1 1 calc R . .
C35A C 0.7442(2) 0.2644(4) 0.1082(7) 0.0851(16) Uani 1 1 d . . .
C36A C 0.7282(3) 0.1664(5) 0.1073(10) 0.138(3) Uani 1 1 d . . .
H36D H 0.7330 0.1413 0.0224 0.207 Uiso 1 1 calc R . .
H36E H 0.6908 0.1611 0.1296 0.207 Uiso 1 1 calc R . .
H36F H 0.7506 0.1333 0.1693 0.207 Uiso 1 1 calc R . .
C37A C 0.6537(7) 0.2646(11) -0.2057(9) 0.320(13) Uani 1 1 d . . .
H37D H 0.6493 0.3010 -0.2829 0.479 Uiso 1 1 calc R . .
H37E H 0.6222 0.2266 -0.1963 0.479 Uiso 1 1 calc R . .
H37F H 0.6854 0.2265 -0.2120 0.479 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 128.1(4) . . ?
C6 O3 C12 107.5(4) . . ?
C29 O5 C12 118.4(4) . . ?
C37 O6 C27 114.0(6) . . ?
C35 O7 C25 118.8(5) . . ?
O1 C1 C9 122.3(4) . . ?
O1 C1 C2 118.6(4) . . ?
C9 C1 C2 119.1(4) . . ?
C3 C2 N1 125.7(4) . . ?
C3 C2 C1 120.8(4) . . ?
N1 C2 C1 113.4(4) . . ?
C2 C3 C4 120.3(4) . . ?
O12 C4 C3 118.9(4) . . ?
O12 C4 C10 121.1(4) . . ?
C3 C4 C10 119.9(4) . . ?
C6 C5 C10 119.0(4) . . ?
C6 C5 C11 106.2(4) . . ?
C10 C5 C11 134.6(4) . . ?
C7 C6 O3 120.4(4) . . ?
C7 C6 C5 125.6(5) . . ?
O3 C6 C5 114.0(4) . . ?
C6 C7 C8 114.7(4) . . ?
C6 C7 C14 121.5(5) . . ?
C8 C7 C14 123.8(5) . . ?
O2 C8 C7 116.6(4) . . ?
O2 C8 C9 120.7(4) . . ?
C7 C8 C9 122.7(4) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 C1 120.2(4) . . ?
C8 C9 C1 119.6(4) . . ?
C5 C10 C9 118.1(4) . . ?
C5 C10 C4 123.9(4) . . ?
C9 C10 C4 117.9(4) . . ?
O4 C11 C5 132.3(5) . . ?
O4 C11 C12 121.6(5) . . ?
C5 C11 C12 105.9(4) . . ?
O5 C12 O3 109.6(4) . . ?
O5 C12 C13 107.0(5) . . ?
O3 C12 C13 110.0(5) . . ?
O5 C12 C11 114.6(4) . . ?
O3 C12 C11 105.6(4) . . ?
C13 C12 C11 110.0(5) . . ?
O11 C15 N1 121.8(5) . . ?
O11 C15 C16 122.1(5) . . ?
N1 C15 C16 116.1(5) . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 C30 124.1(5) . . ?
C15 C16 C30 114.5(5) . . ?
C16 C17 C18 128.4(5) . . ?
C19 C18 C17 127.6(6) . . ?
C18 C19 C20 125.9(6) . . ?
C19 C20 C21 111.2(4) . . ?
C19 C20 C31 111.4(5) . . ?
C21 C20 C31 110.8(5) . . ?
O10 C21 C22 110.8(4) . . ?
O10 C21 C20 105.2(4) . . ?
C22 C21 C20 116.5(4) . . ?
C21 C22 C32 112.5(5) . . ?
C21 C22 C23 113.7(4) . . ?
C32 C22 C23 110.4(5) . . ?
O9 C23 C24 111.2(4) . . ?
O9 C23 C22 106.9(4) . . ?
C24 C23 C22 115.9(4) . . ?
C23 C24 C25 110.8(4) . . ?
C23 C24 C33 109.7(5) . . ?
C25 C24 C33 112.2(5) . . ?
O7 C25 C26 105.9(4) . . ?
O7 C25 C24 106.7(4) . . ?
C26 C25 C24 117.1(4) . . ?
C34 C26 C25 111.7(4) . . ?
C34 C26 C27 109.3(5) . . ?
C25 C26 C27 115.8(5) . . ?
O6 C27 C28 111.3(5) . . ?
O6 C27 C26 109.9(5) . . ?
C28 C27 C26 114.1(5) . . ?
C29 C28 C27 121.9(5) . . ?
C28 C29 O5 130.8(6) . . ?
O8 C35 O7 124.1(6) . . ?
O8 C35 C36 125.0(7) . . ?
O7 C35 C36 110.9(7) . . ?
C15A N1A C2A 126.9(5) . . ?
C6A O3A C12A 107.9(3) . . ?
C29A O5A C12A 119.8(4) . . ?
C37A O6A C27A 119.8(6) . . ?
C35A O7A C25A 119.0(4) . . ?
O1A C1A C9A 122.4(4) . . ?
O1A C1A C2A 118.1(4) . . ?
C9A C1A C2A 119.5(4) . . ?
C3A C2A N1A 126.2(4) . . ?
C3A C2A C1A 120.2(4) . . ?
N1A C2A C1A 113.6(4) . . ?
C2A C3A C4A 121.5(5) . . ?
O12A C4A C3A 120.5(5) . . ?
O12A C4A C10A 121.6(4) . . ?
C3A C4A C10A 117.9(4) . . ?
C10A C5A C6A 118.1(4) . . ?
C10A C5A C11A 135.8(4) . . ?
C6A C5A C11A 105.9(4) . . ?
C7A C6A O3A 120.7(4) . . ?
C7A C6A C5A 125.4(4) . . ?
O3A C6A C5A 113.9(4) . . ?
C6A C7A C8A 115.4(4) . . ?
C6A C7A C14A 121.0(4) . . ?
C8A C7A C14A 123.5(4) . . ?
O2A C8A C7A 117.6(4) . . ?
O2A C8A C9A 119.6(4) . . ?
C7A C8A C9A 122.8(4) . . ?
C10A C9A C8A 119.7(4) . . ?
C10A C9A C1A 119.5(4) . . ?
C8A C9A C1A 120.6(4) . . ?
C5A C10A C9A 118.4(4) . . ?
C5A C10A C4A 122.3(4) . . ?
C9A C10A C4A 119.3(4) . . ?
O4A C11A C5A 132.0(5) . . ?
O4A C11A C12A 120.6(4) . . ?
C5A C11A C12A 107.3(4) . . ?
O5A C12A O3A 109.8(4) . . ?
O5A C12A C13A 108.0(4) . . ?
O3A C12A C13A 107.3(4) . . ?
O5A C12A C11A 115.4(4) . . ?
O3A C12A C11A 104.3(4) . . ?
C13A C12A C11A 111.7(4) . . ?
O11A C15A N1A 122.2(5) . . ?
O11A C15A C16A 121.9(5) . . ?
N1A C15A C16A 115.9(5) . . ?
C17A C16A C30A 124.5(5) . . ?
C17A C16A C15A 121.6(5) . . ?
C30A C16A C15A 113.7(5) . . ?
C16A C17A C18A 128.7(5) . . ?
C19A C18A C17A 126.5(6) . . ?
C18A C19A C20A 126.2(6) . . ?
C19A C20A C31A 110.5(5) . . ?
C19A C20A C21A 110.0(4) . . ?
C31A C20A C21A 111.5(5) . . ?
O10A C21A C22A 111.1(5) . . ?
O10A C21A C20A 106.3(4) . . ?
C22A C21A C20A 115.2(4) . . ?
C21A C22A C32A 111.3(5) . . ?
C21A C22A C23A 113.6(4) . . ?
C32A C22A C23A 110.0(5) . . ?
O9A C23A C24A 111.6(4) . . ?
O9A C23A C22A 107.4(4) . . ?
C24A C23A C22A 114.8(5) . . ?
C23A C24A C25A 111.9(4) . . ?
C23A C24A C33A 109.8(5) . . ?
C25A C24A C33A 111.5(5) . . ?
O7A C25A C26A 107.4(4) . . ?
O7A C25A C24A 106.6(4) . . ?
C26A C25A C24A 117.4(4) . . ?
C27A C26A C25A 115.9(4) . . ?
C27A C26A C34A 109.4(5) . . ?
C25A C26A C34A 109.7(4) . . ?
O6A C27A C28A 105.9(5) . . ?
O6A C27A C26A 114.1(4) . . ?
C28A C27A C26A 114.0(4) . . ?
C29A C28A C27A 120.9(5) . . ?
C28A C29A O5A 128.8(5) . . ?
O8A C35A O7A 121.6(5) . . ?
O8A C35A C36A 128.2(7) . . ?
O7A C35A C36A 110.1(7) . . ?
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 1.362(6) . ?
N1 C2 1.381(6) . ?
O1 C1 1.249(5) . ?
O2 C8 1.349(6) . ?
O3 C6 1.372(6) . ?
O3 C12 1.442(6) . ?
O4 C11 1.210(6) . ?
O5 C29 1.380(7) . ?
O5 C12 1.415(6) . ?
O6 C37 1.395(8) . ?
O6 C27 1.418(7) . ?
O7 C35 1.330(7) . ?
O7 C25 1.465(6) . ?
O8 C35 1.206(8) . ?
O9 C23 1.443(6) . ?
O10 C21 1.434(6) . ?
O11 C15 1.234(6) . ?
O12 C4 1.245(6) . ?
C1 C9 1.455(6) . ?
C1 C2 1.478(6) . ?
C2 C3 1.339(6) . ?
C3 C4 1.453(7) . ?
C4 C10 1.475(6) . ?
C5 C6 1.388(6) . ?
C5 C10 1.395(6) . ?
C5 C11 1.461(7) . ?
C6 C7 1.371(7) . ?
C7 C8 1.387(7) . ?
C7 C14 1.492(7) . ?
C8 C9 1.419(6) . ?
C9 C10 1.396(6) . ?
C11 C12 1.520(7) . ?
C12 C13 1.519(9) . ?
C15 C16 1.489(7) . ?
C16 C17 1.327(8) . ?
C16 C30 1.499(8) . ?
C17 C18 1.470(8) . ?
C18 C19 1.327(8) . ?
C19 C20 1.482(8) . ?
C20 C21 1.531(7) . ?
C20 C31 1.544(8) . ?
C21 C22 1.513(7) . ?
C22 C32 1.518(7) . ?
C22 C23 1.544(7) . ?
C23 C24 1.523(7) . ?
C24 C25 1.537(7) . ?
C24 C33 1.547(8) . ?
C25 C26 1.522(7) . ?
C26 C34 1.521(8) . ?
C26 C27 1.527(8) . ?
C27 C28 1.503(8) . ?
C28 C29 1.297(8) . ?
C35 C36 1.506(9) . ?
N1A C15A 1.365(6) . ?
N1A C2A 1.388(6) . ?
O1A C1A 1.248(5) . ?
O2A C8A 1.359(5) . ?
O3A C6A 1.374(5) . ?
O3A C12A 1.467(6) . ?
O4A C11A 1.216(6) . ?
O5A C29A 1.378(6) . ?
O5A C12A 1.387(6) . ?
O6A C37A 1.293(12) . ?
O6A C27A 1.432(7) . ?
O7A C35A 1.375(7) . ?
O7A C25A 1.466(6) . ?
O8A C35A 1.198(8) . ?
O9A C23A 1.440(6) . ?
O10A C21A 1.437(6) . ?
O11A C15A 1.229(6) . ?
O12A C4A 1.224(6) . ?
C1A C9A 1.443(6) . ?
C1A C2A 1.490(6) . ?
C2A C3A 1.343(7) . ?
C3A C4A 1.457(7) . ?
C4A C10A 1.486(6) . ?
C5A C10A 1.403(6) . ?
C5A C6A 1.409(6) . ?
C5A C11A 1.451(7) . ?
C6A C7A 1.371(6) . ?
C7A C8A 1.382(7) . ?
C7A C14A 1.502(7) . ?
C8A C9A 1.420(6) . ?
C9A C10A 1.410(6) . ?
C11A C12A 1.534(7) . ?
C12A C13A 1.511(7) . ?
C15A C16A 1.503(8) . ?
C16A C17A 1.320(8) . ?
C16A C30A 1.499(8) . ?
C17A C18A 1.457(9) . ?
C18A C19A 1.314(8) . ?
C19A C20A 1.500(8) . ?
C20A C31A 1.524(8) . ?
C20A C21A 1.526(7) . ?
C21A C22A 1.525(7) . ?
C22A C32A 1.533(9) . ?
C22A C23A 1.552(7) . ?
C23A C24A 1.524(7) . ?
C24A C25A 1.531(7) . ?
C24A C33A 1.538(8) . ?
C25A C26A 1.527(7) . ?
C26A C27A 1.520(7) . ?
C26A C34A 1.535(8) . ?
C27A C28A 1.492(7) . ?
C28A C29A 1.321(7) . ?
C35A C36A 1.481(9) . ?
