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

#######################################################################
#
#                 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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#  data retrieval see:
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#
#  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_Rifampicin_form_I



###################
# 2. EXPERIMENTAL #
###################


_diffrn_measurement_device_type  'Stoe STADI-P powder diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_chemical_melting_point          456
_exptl_crystal_colour            red
_diffrn_ambient_temperature      298
_diffrn_ambient_pressure         100
_cell_measurement_temperature    298(2)
_diffrn_radiation_monochromator  'curved Ge(111) monochromator'
_exptl_absorpt_correction_T_min  ?
_exptl_special_details           ?
_atom_sites_solution_hydrogens   geom

##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details          
; 
A Rietveld refinement was performed with the TOPAS package using the fundamental
parameters approach as reflection profiles (convolution of appropriate source
emission profiles with axial instrument contributions as well as crystallite
microstructure effects). In order to describe small peak half width and shape
anisotropy effects, the approach of Le Bail and Jouanneaux was implemented into
the TOPAS program and the according parameters were allowed to refine freely.
Preferred orientation of the crystallites was described with a spherical
harmonics function of 4th order. 
;

_computing_molecular_graphics    'Mercury 3.3.2'
_computing_publication_material  'TOPAS ACADEMIC 5'
_audit_creation_method           'TOPAS ACADEMIC 5 + PLATON'
_computing_data_reduction        'Topas Academic v.5'
_computing_cell_refinement       'Topas Academic v.5'
_computing_data_collection       'Win X-POW'
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_solution    'ab initio algorithm'
_computing_structure_refinement  'TOPAS ACADEMIC v.5'
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_mean         0.0001
_refine_ls_shift/su_max          0.0001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_constraints    1
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_all   1.767
_pd_spec_mounting                '"Ultraphan" acetate foils'
_pd_spec_mount_mode              transmission
_pd_meas_scan_method             step
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     '4 terms spherical harmonics'
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_inc        0.015
_pd_proc_ls_prof_wR_expected     0.0196
_pd_proc_ls_prof_R_factor        0.02636
_pd_proc_ls_prof_wR_factor       0.03385
_refine_ls_R_Fsqd_factor         0.00847
_refine_ls_R_I_factor            0.01984
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_weighting_scheme      sigma



# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   none



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                  red
_pd_char_particle_morphology     ?

_chemical_name_systematic        
;(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-
methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]
methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1
(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate
;
_chemical_name_common            Rifampicin
_chemical_formula_moiety         'C43 H58 N4 O12'
_chemical_formula_sum            'C43 H58 N4 O12'

_chemical_formula_weight         822.93

_exptl_crystal_F_000             1760
_exptl_crystal_density_diffrn    1.2320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            Monoclinic

_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
Correction based on shape and thickness
;

_pd_meas_number_of_points        6510
_pd_proc_number_of_points        6510

_reflns_number_total             394
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              -14
_reflns_limit_l_max              14
_reflns_d_resolution_high        11.98614
_reflns_d_resolution_low         0.99738



###################
# 5. CRYSTAL DATA #
###################

# PLATON
loop_
_symmetry_equiv_pos_as_xyz
'-x, y, -z'
'x, y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, y+1/2, z'

_cell_length_a                   25.8844(2)
_cell_length_b                   14.2964(2)
_cell_length_c                   14.2795(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.98(1)
_cell_angle_gamma                90
_cell_volume                     4432.70(8)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5
_chemical_absolute_configuration .
_symmetry_space_group_name_Hall  'C 2y'

# PLATON
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C1 C 4 0.3105(11) 0.250(3) 1.174(2) 1 5.42(11) 0.06860
O2 O 4 0.2744(9) 0.300(2) 1.0773(19) 1 5.42(11) 0.06860
C3 C 4 0.261(2) 0.250(3) 0.982(3) 1 5.42(11) 0.06860
C4 C 4 0.2025(18) 0.198(4) 0.938(3) 1 5.42(11) 0.06860
C5 C 4 0.1891(19) 0.125(3) 0.875(3) 1 5.42(11) 0.06860
O6 O 4 0.1354(12) 0.0768(2) 0.841(2) 1 5.42(11) 0.06860
C7 C 4 0.078(2) 0.111(4) 0.747(4) 1 5.42(11) 0.06860
C8 C 4 0.0363(11) 0.027(3) 0.693(2) 1 5.42(11) 0.06860
O9 O 4 0.0525(11) 0.175(3) 0.791(2) 1 5.42(11) 0.06860
C10 C 4 0.0513(18) 0.261(5) 0.749(6) 1 5.42(11) 0.06860
C11 C 4 0.0365(17) 0.341(6) 0.784(4) 1 5.42(11) 0.06860
C12 C 4 0.0133(13) 0.339(3) 0.860(3) 1 5.42(11) 0.06860
C13 C 4 0.0386(19) 0.424(5) 0.735(5) 1 5.42(11) 0.06860
O14 O 4 0.0264(10) 0.503(3) 0.7699(18) 1 5.42(11) 0.06860
C15 C 4 0.063(2) 0.429(6) 0.665(4) 1 5.42(11) 0.06860
C16 C 4 0.0676(18) 0.517(4) 0.621(4) 1 5.42(11) 0.06860
O17 O 4 0.0571(11) 0.595(3) 0.6599(19) 1 5.42(11) 0.06860
C18 C 4 0.0951(17) 0.522(4) 0.559(4) 1 5.42(11) 0.06860
N19 N 4 0.0944(13) 0.609(3) 0.507(3) 1 5.42(11) 0.06860
C20 C 4 0.0967(17) 0.699(4) 0.543(4) 1 5.42(11) 0.06860
O21 O 4 0.0707(11) 0.724(3) 0.590(2) 1 5.42(11) 0.06860
C22 C 4 0.1122(17) 0.771(4) 0.486(4) 1 5.42(11) 0.06860
C23 C 4 0.0597(12) 0.834(3) 0.405(3) 1 5.42(11) 0.06860
C24 C 4 0.1661(14) 0.771(3) 0.494(3) 1 5.42(11) 0.06860
C25 C 4 0.2143(16) 0.702(3) 0.547(3) 1 5.42(11) 0.06860
C26 C 4 0.2693(17) 0.712(3) 0.563(3) 1 5.42(11) 0.06860
C27 C 4 0.3237(17) 0.648(4) 0.628(4) 1 5.42(11) 0.06860
C28 C 4 0.3283(10) 0.576(3) 0.551(3) 1 5.42(11) 0.06860
C29 C 4 0.3266(16) 0.599(4) 0.727(3) 1 5.42(11) 0.06860
O30 O 4 0.3302(10) 0.670(2) 0.801(2) 1 5.42(11) 0.06860
C31 C 4 0.3792(17) 0.532(4) 0.788(3) 1 5.42(11) 0.06860
C32 C 4 0.4411(11) 0.582(3) 0.842(2) 1 5.42(11) 0.06860
C33 C 4 0.3773(18) 0.475(4) 0.878(3) 1 5.42(11) 0.06860
O34 O 4 0.3881(9) 0.535(2) 0.9642(18) 1 5.42(11) 0.06860
C35 C 4 0.3194(19) 0.416(4) 0.837(3) 1 5.42(11) 0.06860
C36 C 4 0.3052(11) 0.351(3) 0.741(2) 1 5.42(11) 0.06860
C37 C 4 0.3209(16) 0.362(4) 0.931(3) 1 5.42(11) 0.06860
O38 O 4 0.3664(12) 0.289(3) 0.968(2) 1 5.42(11) 0.06860
C39 C 4 0.4238(19) 0.303(3) 1.058(3) 1 5.42(11) 0.06860
C40 C 4 0.4580(13) 0.212(3) 1.094(3) 1 5.42(11) 0.06860
O41 O 4 0.4371(11) 0.366(2) 1.119(2) 1 5.42(11) 0.06860
C42 C 4 0.2598(15) 0.314(3) 0.894(3) 1 5.42(11) 0.06860
C43 C 4 0.2095(11) 0.388(3) 0.855(2) 1 5.42(11) 0.06860
C44 C 4 0.1080(18) 0.438(5) 0.522(4) 1 5.42(11) 0.06860
C45 C 4 0.1283(16) 0.436(3) 0.445(4) 1 5.42(11) 0.06860
N46 N 4 0.1348(13) 0.511(3) 0.403(3) 1 5.42(11) 0.06860
N47 N 4 0.1595(13) 0.504(4) 0.340(3) 1 5.42(11) 0.06860
C48 C 4 0.1581(16) 0.411(3) 0.297(3) 1 5.42(11) 0.06860
C49 C 4 0.1849(14) 0.411(3) 0.227(3) 1 5.42(11) 0.06860
N50 N 4 0.1512(15) 0.478(3) 0.138(3) 1 5.42(11) 0.06860
C51 C 4 0.1720(13) 0.475(3) 0.061(3) 1 5.42(11) 0.06860
C52 C 4 0.1613(16) 0.571(3) 0.187(3) 1 5.42(11) 0.06860
C53 C 4 0.1350(14) 0.578(4) 0.258(3) 1 5.42(11) 0.06860
C54 C 4 0.1005(17) 0.351(4) 0.560(4) 1 5.42(11) 0.06860
O55 O 4 0.1095(10) 0.271(3) 0.5205(19) 1 5.42(11) 0.06860
C56 C 4 0.080(2) 0.345(6) 0.634(5) 1 5.42(11) 0.06860
C57 C 4 0.071(2) 0.259(4) 0.673(5) 1 5.42(11) 0.06860
C58 C 4 0.0830(18) 0.167(5) 0.662(4) 1 5.42(11) 0.06860
O59 O 4 0.1020(10) 0.128(2) 0.611(2) 1 5.42(11) 0.06860
H60 H 4 0.2158(19) 0.105(3) 0.853(3) 1 6.50(13) 0.08232
H61 H 4 0.0299(11) -0.003(3) 0.746(2) 1 6.50(13) 0.08232
H62 H 4 -0.0024(11) 0.046(3) 0.629(2) 1 6.50(13) 0.08232
H63 H 4 0.0550(11) -0.017(3) 0.668(2) 1 6.50(13) 0.08232
H64 H 4 0.1736(18) 0.219(4) 0.956(3) 1 6.50(13) 0.08232
H65 H 4 0.293(2) 0.205(3) 1.005(3) 1 6.50(13) 0.08232
H66 H 4 0.2487(15) 0.276(3) 0.830(3) 1 6.50(13) 0.08232
H67 H 4 0.0433(13) 0.311(3) 0.929(3) 1 6.50(13) 0.08232
H68 H 4 0.0053(13) 0.402(3) 0.873(3) 1 6.50(13) 0.08232
H69 H 4 -0.0245(13) 0.304(3) 0.825(3) 1 6.50(13) 0.08232
H70 H 4 0.3319(16) 0.404(4) 0.991(3) 1 6.50(13) 0.08232
H71 H 4 0.2174(11) 0.425(3) 0.917(2) 1 6.50(13) 0.08232
H72 H 4 0.2088(11) 0.428(3) 0.799(2) 1 6.50(13) 0.08232
H73 H 4 0.1704(11) 0.358(3) 0.823(2) 1 6.50(13) 0.08232
H74 H 4 0.3481(11) 0.239(3) 1.178(2) 1 6.50(13) 0.08232
H75 H 4 0.3197(11) 0.287(3) 1.237(2) 1 6.50(13) 0.08232
H76 H 4 0.2946(11) 0.189(3) 1.176(2) 1 6.50(13) 0.08232
H77 H 4 0.1045(10) 0.209(3) 0.5475(19) 1 6.50(13) 0.08232
H78 H 4 0.0277(10) 0.564(3) 0.7369(18) 1 6.50(13) 0.08232
H79 H 4 0.2857(19) 0.460(4) 0.808(3) 1 6.50(13) 0.08232
H80 H 4 0.1369(16) 0.377(3) 0.425(4) 1 6.50(13) 0.08232
H81 H 4 0.0239(11) 0.639(3) 0.6091(19) 1 6.50(13) 0.08232
H82 H 4 0.4117(18) 0.432(4) 0.911(3) 1 6.50(13) 0.08232
H83 H 4 0.2653(11) 0.324(3) 0.710(2) 1 6.50(13) 0.08232
H84 H 4 0.3049(11) 0.388(3) 0.684(2) 1 6.50(13) 0.08232
H85 H 4 0.3365(11) 0.305(3) 0.766(2) 1 6.50(13) 0.08232
H86 H 4 0.0907(13) 0.604(3) 0.442(3) 1 6.50(13) 0.08232
H87 H 4 0.3763(17) 0.488(4) 0.734(3) 1 6.50(13) 0.08232
H88 H 4 0.3885(9) 0.510(2) 1.0293(18) 1 6.50(13) 0.08232
H89 H 4 0.4603(13) 0.189(3) 1.033(3) 1 6.50(13) 0.08232
H90 H 4 0.5000(13) 0.224(3) 1.154(3) 1 6.50(13) 0.08232
H91 H 4 0.4379(13) 0.166(3) 1.112(3) 1 6.50(13) 0.08232
H92 H 4 0.2890(16) 0.564(4) 0.697(3) 1 6.50(13) 0.08232
H93 H 4 0.4740(11) 0.537(3) 0.875(2) 1 6.50(13) 0.08232
H94 H 4 0.4420(11) 0.618(3) 0.786(2) 1 6.50(13) 0.08232
H95 H 4 0.4460(11) 0.625(3) 0.899(2) 1 6.50(13) 0.08232
H96 H 4 0.1453(14) 0.638(4) 0.293(3) 1 6.50(13) 0.08232
H97 H 4 0.0909(14) 0.571(4) 0.209(3) 1 6.50(13) 0.08232
H98 H 4 0.1164(16) 0.389(3) 0.251(3) 1 6.50(13) 0.08232
H99 H 4 0.1822(16) 0.368(3) 0.358(3) 1 6.50(13) 0.08232
H100 H 4 0.3595(17) 0.687(4) 0.660(4) 1 6.50(13) 0.08232
H101 H 4 0.3322(10) 0.649(2) 0.869(2) 1 6.50(13) 0.08232
H102 H 4 0.1740(14) 0.823(3) 0.461(3) 1 6.50(13) 0.08232
H103 H 4 0.0448(12) 0.867(3) 0.444(3) 1 6.50(13) 0.08232
H104 H 4 0.0738(12) 0.880(3) 0.375(3) 1 6.50(13) 0.08232
H105 H 4 0.0266(12) 0.798(3) 0.347(3) 1 6.50(13) 0.08232
H106 H 4 0.2046(16) 0.584(3) 0.231(3) 1 6.50(13) 0.08232
H107 H 4 0.1421(16) 0.616(3) 0.128(3) 1 6.50(13) 0.08232
H108 H 4 0.1827(14) 0.351(3) 0.197(3) 1 6.50(13) 0.08232
H109 H 4 0.2274(14) 0.431(3) 0.273(3) 1 6.50(13) 0.08232
H110 H 4 0.2744(17) 0.763(3) 0.526(3) 1 6.50(13) 0.08232
H111 H 4 0.2947(10) 0.532(3) 0.522(3) 1 6.50(13) 0.08232
H112 H 4 0.3263(10) 0.610(3) 0.493(3) 1 6.50(13) 0.08232
H113 H 4 0.3674(10) 0.544(3) 0.595(3) 1 6.50(13) 0.08232
H114 H 4 0.2062(16) 0.646(3) 0.574(3) 1 6.50(13) 0.08232
H115 H 4 0.2154(13) 0.490(3) 0.102(3) 1 6.50(13) 0.08232
H116 H 4 0.1656(13) 0.414(3) 0.030(3) 1 6.50(13) 0.08232
H117 H 4 0.1494(13) 0.520(3) 0.002(3) 1 6.50(13) 0.08232
#######################
# 6. BONDS AND ANGLES #
#######################

# PLATON
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.37(4) . 1_555 n
C1 H74 0.96(5) . 1_555 n
C1 H75 0.96(5) . 1_555 n
C1 H76 0.97(6) . 1_555 n
O2 C3 1.40(5) . 1_555 n
C3 C4 1.48(7) . 1_555 n
C3 C42 1.54(7) . 1_555 n
C3 H65 0.95(6) . 1_555 n
C4 C5 1.30(7) . 1_555 n
C4 H64 0.96(8) . 1_555 n
C5 O6 1.38(5) . 1_555 n
C5 H60 0.95(8) . 1_555 n
O6 C7 1.44(5) . 1_555 n
C7 C8 1.52(6) . 1_555 n
C7 O9 1.46(7) . 1_555 n
C7 C58 1.52(9) . 1_555 n
C8 H61 0.96(5) . 1_555 n
C8 H62 0.96(3) . 1_555 n
C8 H63 0.97(5) . 1_555 n
O9 C10 1.36(9) . 1_555 n
C10 C11 1.4(1) . 1_555 n
C10 C57 1.4(1) . 1_555 n
C11 C12 1.50(8) . 1_555 n
C11 C13 1.4(1) . 1_555 n
C12 H67 0.95(5) . 1_555 n
C12 H68 0.96(6) . 1_555 n
C12 H69 0.96(5) . 1_555 n
C13 O14 1.34(8) . 1_555 n
C13 C15 1.4(1) . 1_555 n
O14 H78 1.00(6) . 1_555 n
C15 C16 1.4(1) . 1_555 n
C15 C56 1.4(1) . 1_555 n
C16 O17 1.34(7) . 1_555 n
C16 C18 1.41(9) . 1_555 n
O17 H81 0.96(4) . 1_555 n
C18 N19 1.44(7) . 1_555 n
C18 C44 1.42(9) . 1_555 n
N19 C20 1.37(7) . 1_555 n
N19 H86 0.88(6) . 1_555 n
C20 O21 1.23(7) . 1_555 n
C20 C22 1.50(9) . 1_555 n
C22 C23 1.51(5) . 1_555 n
C22 C24 1.34(7) . 1_555 n
C23 H103 0.96(7) . 1_555 n
C23 H104 0.96(6) . 1_555 n
C23 H105 0.96(4) . 1_555 n
C24 C25 1.44(5) . 1_555 n
C24 H102 0.96(6) . 1_555 n
C25 C26 1.32(6) . 1_555 n
C25 H114 0.96(6) . 1_555 n
C26 C27 1.50(6) . 1_555 n
C26 H110 0.95(7) . 1_555 n
C27 C28 1.56(8) . 1_555 n
C27 C29 1.54(8) . 1_555 n
C27 H100 0.96(6) . 1_555 n
C28 H111 0.97(5) . 1_555 n
C28 H112 0.94(6) . 1_555 n
C28 H113 0.97(4) . 1_555 n
C29 O30 1.43(6) . 1_555 n
C29 C31 1.50(6) . 1_555 n
C29 H92 0.96(6) . 1_555 n
O30 H101 0.99(4) . 1_555 n
C31 C32 1.53(5) . 1_555 n
C31 C33 1.54(7) . 1_555 n
C31 H87 0.97(7) . 1_555 n
C32 H93 0.96(5) . 1_555 n
C32 H94 0.96(5) . 1_555 n
C32 H95 0.97(5) . 1_555 n
C33 O34 1.40(6) . 1_555 n
C33 C35 1.53(7) . 1_555 n
C33 H82 0.97(7) . 1_555 n
O34 H88 0.99(4) . 1_555 n
C35 C36 1.53(6) . 1_555 n
C35 C37 1.53(7) . 1_555 n
C35 H79 0.97(7) . 1_555 n
C36 H83 0.96(4) . 1_555 n
C36 H84 0.97(5) . 1_555 n
C36 H85 0.95(5) . 1_555 n
C37 O38 1.44(6) . 1_555 n
C37 C42 1.53(6) . 1_555 n
C37 H70 0.95(7) . 1_555 n
O38 C39 1.35(4) . 1_555 n
C39 C40 1.50(6) . 1_555 n
C39 O41 1.17(5) . 1_555 n
C40 H89 0.96(7) . 1_555 n
C40 H90 0.97(4) . 1_555 n
C40 H91 0.96(6) . 1_555 n
C42 C43 1.53(5) . 1_555 n
C42 H66 0.96(6) . 1_555 n
C43 H71 0.95(5) . 1_555 n
C43 H72 0.98(5) . 1_555 n
C43 H73 0.96(4) . 1_555 n
C44 C45 1.45(9) . 1_555 n
C44 C54 1.41(9) . 1_555 n
C45 N46 1.28(7) . 1_555 n
C45 H80 0.95(7) . 1_555 n
N46 N47 1.36(7) . 1_555 n
N47 C48 1.46(7) . 1_555 n
N47 C53 1.44(7) . 1_555 n
C48 C49 1.50(7) . 1_555 n
C48 H98 0.96(5) . 1_555 n
C48 H99 0.97(5) . 1_555 n
C49 N50 1.44(5) . 1_555 n
C49 H108 0.95(6) . 1_555 n
C49 H109 0.97(4) . 1_555 n
N50 C51 1.46(7) . 1_555 n
N50 C52 1.46(6) . 1_555 n
C51 H115 0.97(4) . 1_555 n
C51 H116 0.95(6) . 1_555 n
C51 H117 0.96(5) . 1_555 n
C52 C53 1.50(7) . 1_555 n
C52 H106 0.96(5) . 1_555 n
C52 H107 0.96(5) . 1_555 n
C53 H96 0.95(8) . 1_555 n
C53 H97 0.97(4) . 1_555 n
C54 O55 1.35(7) . 1_555 n
C54 C56 1.4(1) . 1_555 n
O55 H77 1.00(6) . 1_555 n
C56 C57 1.4(1) . 1_555 n
C57 C58 1.38(9) . 1_555 n
C58 O59 1.21(7) . 1_555 n

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 H74 105(4) 1_555 . 1_555 n
O2 C1 H75 110(4) 1_555 . 1_555 n
O2 C1 H76 115(4) 1_555 . 1_555 n
H74 C1 H75 108(4) 1_555 . 1_555 n
H74 C1 H76 107(4) 1_555 . 1_555 n
H75 C1 H76 111(4) 1_555 . 1_555 n
C1 O2 C3 113(3) 1_555 . 1_555 n
O2 C3 C4 109(4) 1_555 . 1_555 n
O2 C3 C42 112(4) 1_555 . 1_555 n
O2 C3 H65 107(5) 1_555 . 1_555 n
C4 C3 C42 113(4) 1_555 . 1_555 n
C4 C3 H65 108(5) 1_555 . 1_555 n
C42 C3 H65 108(5) 1_555 . 1_555 n
C3 C4 C5 122(4) 1_555 . 1_555 n
C3 C4 H64 120(5) 1_555 . 1_555 n
C5 C4 H64 119(6) 1_555 . 1_555 n
C4 C5 O6 119(5) 1_555 . 1_555 n
C4 C5 H60 120(5) 1_555 . 1_555 n
O6 C5 H60 121(5) 1_555 . 1_555 n
C5 O6 C7 119(5) 1_555 . 1_555 n
O6 C7 C8 107(4) 1_555 . 1_555 n
O6 C7 O9 107(4) 1_555 . 1_555 n
O6 C7 C58 115(4) 1_555 . 1_555 n
C8 C7 O9 111(4) 1_555 . 1_555 n
C8 C7 C58 111(4) 1_555 . 1_555 n
O9 C7 C58 106(4) 1_555 . 1_555 n
C7 C8 H61 110(4) 1_555 . 1_555 n
C7 C8 H62 110(4) 1_555 . 1_555 n
C7 C8 H63 110(4) 1_555 . 1_555 n
H61 C8 H62 110(4) 1_555 . 1_555 n
H61 C8 H63 110(4) 1_555 . 1_555 n
H62 C8 H63 108(4) 1_555 . 1_555 n
C7 O9 C10 107(4) 1_555 . 1_555 n
O9 C10 C11 122(6) 1_555 . 1_555 n
O9 C10 C57 113(5) 1_555 . 1_555 n
C11 C10 C57 125(6) 1_555 . 1_555 n
C10 C11 C12 123(5) 1_555 . 1_555 n
C10 C11 C13 115(6) 1_555 . 1_555 n
C12 C11 C13 121(5) 1_555 . 1_555 n
C11 C12 H67 110(5) 1_555 . 1_555 n
C11 C12 H68 110(5) 1_555 . 1_555 n
C11 C12 H69 109(5) 1_555 . 1_555 n
H67 C12 H68 110(5) 1_555 . 1_555 n
H67 C12 H69 110(5) 1_555 . 1_555 n
H68 C12 H69 109(5) 1_555 . 1_555 n
C11 C13 O14 117(5) 1_555 . 1_555 n
C11 C13 C15 123(6) 1_555 . 1_555 n
O14 C13 C15 120(5) 1_555 . 1_555 n
C13 O14 H78 119(4) 1_555 . 1_555 n
C13 C15 C16 121(6) 1_555 . 1_555 n
C13 C15 C56 120(6) 1_555 . 1_555 n
C16 C15 C56 119(6) 1_555 . 1_555 n
C15 C16 O17 118(5) 1_555 . 1_555 n
C15 C16 C18 121(5) 1_555 . 1_555 n
O17 C16 C18 120(5) 1_555 . 1_555 n
C16 O17 H81 121(4) 1_555 . 1_555 n
C16 C18 N19 120(5) 1_555 . 1_555 n
C16 C18 C44 119(5) 1_555 . 1_555 n
N19 C18 C44 118(5) 1_555 . 1_555 n
C18 N19 C20 129(4) 1_555 . 1_555 n
C18 N19 H86 116(5) 1_555 . 1_555 n
C20 N19 H86 115(5) 1_555 . 1_555 n
N19 C20 O21 123(5) 1_555 . 1_555 n
N19 C20 C22 114(4) 1_555 . 1_555 n
O21 C20 C22 119(5) 1_555 . 1_555 n
C20 C22 C23 116(4) 1_555 . 1_555 n
C20 C22 C24 122(5) 1_555 . 1_555 n
C23 C22 C24 122(4) 1_555 . 1_555 n
C22 C23 H103 109(4) 1_555 . 1_555 n
C22 C23 H104 110(4) 1_555 . 1_555 n
C22 C23 H105 111(4) 1_555 . 1_555 n
H103 C23 H104 107(5) 1_555 . 1_555 n
H103 C23 H105 108(5) 1_555 . 1_555 n
H104 C23 H105 111(5) 1_555 . 1_555 n
C22 C24 C25 128(4) 1_555 . 1_555 n
C22 C24 H102 117(5) 1_555 . 1_555 n
C25 C24 H102 116(5) 1_555 . 1_555 n
C24 C25 C26 124(4) 1_555 . 1_555 n
C24 C25 H114 118(5) 1_555 . 1_555 n
C26 C25 H114 118(5) 1_555 . 1_555 n
C25 C26 C27 127(4) 1_555 . 1_555 n
C25 C26 H110 117(5) 1_555 . 1_555 n
C27 C26 H110 116(5) 1_555 . 1_555 n
C26 C27 C28 112(4) 1_555 . 1_555 n
C26 C27 C29 114(4) 1_555 . 1_555 n
C26 C27 H100 106(5) 1_555 . 1_555 n
C28 C27 C29 111(4) 1_555 . 1_555 n
C28 C27 H100 107(5) 1_555 . 1_555 n
C29 C27 H100 106(5) 1_555 . 1_555 n
C27 C28 H111 110(4) 1_555 . 1_555 n
C27 C28 H112 107(4) 1_555 . 1_555 n
C27 C28 H113 108(4) 1_555 . 1_555 n
H111 C28 H112 111(5) 1_555 . 1_555 n
H111 C28 H113 111(5) 1_555 . 1_555 n
H112 C28 H113 111(5) 1_555 . 1_555 n
C27 C29 O30 108(4) 1_555 . 1_555 n
C27 C29 C31 114(4) 1_555 . 1_555 n
C27 C29 H92 107(5) 1_555 . 1_555 n
O30 C29 C31 111(4) 1_555 . 1_555 n
O30 C29 H92 110(5) 1_555 . 1_555 n
C31 C29 H92 108(5) 1_555 . 1_555 n
C29 O30 H101 117(3) 1_555 . 1_555 n
C29 C31 C32 112(4) 1_555 . 1_555 n
C29 C31 C33 113(4) 1_555 . 1_555 n
C29 C31 H87 108(5) 1_555 . 1_555 n
C32 C31 C33 109(4) 1_555 . 1_555 n
C32 C31 H87 108(5) 1_555 . 1_555 n
C33 C31 H87 107(5) 1_555 . 1_555 n
C31 C32 H93 110(4) 1_555 . 1_555 n
C31 C32 H94 109(4) 1_555 . 1_555 n
C31 C32 H95 110(4) 1_555 . 1_555 n
H93 C32 H94 110(4) 1_555 . 1_555 n
H93 C32 H95 110(4) 1_555 . 1_555 n
H94 C32 H95 108(4) 1_555 . 1_555 n
C31 C33 O34 109(4) 1_555 . 1_555 n
C31 C33 C35 116(4) 1_555 . 1_555 n
C31 C33 H82 108(5) 1_555 . 1_555 n
O34 C33 C35 111(4) 1_555 . 1_555 n
O34 C33 H82 106(5) 1_555 . 1_555 n
C35 C33 H82 107(5) 1_555 . 1_555 n
C33 O34 H88 120(3) 1_555 . 1_555 n
C33 C35 C36 113(4) 1_555 . 1_555 n
C33 C35 C37 113(4) 1_555 . 1_555 n
C33 C35 H79 106(5) 1_555 . 1_555 n
C36 C35 C37 111(4) 1_555 . 1_555 n
C36 C35 H79 107(5) 1_555 . 1_555 n
C37 C35 H79 107(5) 1_555 . 1_555 n
C35 C36 H83 109(4) 1_555 . 1_555 n
C35 C36 H84 108(4) 1_555 . 1_555 n
C35 C36 H85 110(4) 1_555 . 1_555 n
H83 C36 H84 109(4) 1_555 . 1_555 n
H83 C36 H85 112(4) 1_555 . 1_555 n
H84 C36 H85 108(4) 1_555 . 1_555 n
C35 C37 O38 108(4) 1_555 . 1_555 n
C35 C37 C42 113(4) 1_555 . 1_555 n
C35 C37 H70 109(5) 1_555 . 1_555 n
O38 C37 C42 107(4) 1_555 . 1_555 n
O38 C37 H70 110(5) 1_555 . 1_555 n
C42 C37 H70 110(5) 1_555 . 1_555 n
C37 O38 C39 120(4) 1_555 . 1_555 n
O38 C39 C40 110(4) 1_555 . 1_555 n
O38 C39 O41 123(4) 1_555 . 1_555 n
C40 C39 O41 122(4) 1_555 . 1_555 n
C39 C40 H89 108(4) 1_555 . 1_555 n
C39 C40 H90 109(4) 1_555 . 1_555 n
C39 C40 H91 113(4) 1_555 . 1_555 n
H89 C40 H90 106(5) 1_555 . 1_555 n
H89 C40 H91 109(5) 1_555 . 1_555 n
H90 C40 H91 113(5) 1_555 . 1_555 n
C3 C42 C37 115(4) 1_555 . 1_555 n
C3 C42 C43 110(3) 1_555 . 1_555 n
C3 C42 H66 108(4) 1_555 . 1_555 n
C37 C42 C43 109(3) 1_555 . 1_555 n
C37 C42 H66 107(4) 1_555 . 1_555 n
C43 C42 H66 107(4) 1_555 . 1_555 n
C42 C43 H71 110(4) 1_555 . 1_555 n
C42 C43 H72 110(4) 1_555 . 1_555 n
C42 C43 H73 110(4) 1_555 . 1_555 n
H71 C43 H72 110(4) 1_555 . 1_555 n
H71 C43 H73 109(4) 1_555 . 1_555 n
H72 C43 H73 109(4) 1_555 . 1_555 n
C18 C44 C45 123(5) 1_555 . 1_555 n
C18 C44 C54 119(5) 1_555 . 1_555 n
C45 C44 C54 117(5) 1_555 . 1_555 n
C44 C45 N46 122(5) 1_555 . 1_555 n
C44 C45 H80 119(5) 1_555 . 1_555 n
N46 C45 H80 119(5) 1_555 . 1_555 n
C45 N46 N47 118(4) 1_555 . 1_555 n
N46 N47 C48 116(4) 1_555 . 1_555 n
N46 N47 C53 109(4) 1_555 . 1_555 n
C48 N47 C53 115(4) 1_555 . 1_555 n
N47 C48 C49 112(4) 1_555 . 1_555 n
N47 C48 H98 110(5) 1_555 . 1_555 n
N47 C48 H99 110(5) 1_555 . 1_555 n
C49 C48 H98 107(5) 1_555 . 1_555 n
C49 C48 H99 107(4) 1_555 . 1_555 n
H98 C48 H99 110(5) 1_555 . 1_555 n
C48 C49 N50 108(3) 1_555 . 1_555 n
C48 C49 H108 112(4) 1_555 . 1_555 n
C48 C49 H109 108(4) 1_555 . 1_555 n
N50 C49 H108 110(4) 1_555 . 1_555 n
N50 C49 H109 109(4) 1_555 . 1_555 n
H108 C49 H109 110(5) 1_555 . 1_555 n
C49 N50 C51 110(3) 1_555 . 1_555 n
C49 N50 C52 109(4) 1_555 . 1_555 n
C51 N50 C52 110(4) 1_555 . 1_555 n
N50 C51 H115 109(4) 1_555 . 1_555 n
N50 C51 H116 110(4) 1_555 . 1_555 n
N50 C51 H117 110(4) 1_555 . 1_555 n
H115 C51 H116 110(5) 1_555 . 1_555 n
H115 C51 H117 109(5) 1_555 . 1_555 n
H116 C51 H117 110(5) 1_555 . 1_555 n
N50 C52 C53 111(4) 1_555 . 1_555 n
N50 C52 H106 109(5) 1_555 . 1_555 n
N50 C52 H107 109(5) 1_555 . 1_555 n
C53 C52 H106 110(5) 1_555 . 1_555 n
C53 C52 H107 110(5) 1_555 . 1_555 n
H106 C52 H107 108(5) 1_555 . 1_555 n
N47 C53 C52 110(4) 1_555 . 1_555 n
N47 C53 H96 111(5) 1_555 . 1_555 n
N47 C53 H97 110(5) 1_555 . 1_555 n
C52 C53 H96 108(5) 1_555 . 1_555 n
C52 C53 H97 107(5) 1_555 . 1_555 n
H96 C53 H97 111(6) 1_555 . 1_555 n
C44 C54 O55 120(5) 1_555 . 1_555 n
C44 C54 C56 122(5) 1_555 . 1_555 n
O55 C54 C56 119(5) 1_555 . 1_555 n
C54 O55 H77 120(4) 1_555 . 1_555 n
C15 C56 C54 119(6) 1_555 . 1_555 n
C15 C56 C57 118(6) 1_555 . 1_555 n
C54 C56 C57 123(6) 1_555 . 1_555 n
C10 C57 C56 119(6) 1_555 . 1_555 n
C10 C57 C58 108(5) 1_555 . 1_555 n
C56 C57 C58 133(6) 1_555 . 1_555 n
C7 C58 C57 107(5) 1_555 . 1_555 n
C7 C58 O59 118(5) 1_555 . 1_555 n
C57 C58 O59 134(6) 1_555 . 1_555 n
_database_code_depnum_ccdc_archive 'CCDC 1005126'
