# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM_P99Fe_150K_0m
_audit_block_doi                 10.5517/ccdc.csd.cc21khqv
_database_code_depnum_ccdc_archive 'CCDC 1893657'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H30 Fe N6 S6, 2(F6 P)'
_chemical_formula_sum            'C18 H30 F12 Fe N6 P2 S6'
_chemical_formula_weight         868.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.8709(8)
_cell_length_b                   6.3608(3)
_cell_length_c                   25.3626(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.6738(19)
_cell_angle_gamma                90
_cell_volume                     3231.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7585
_cell_measurement_theta_min      2.4098
_cell_measurement_theta_max      31.2303

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
TWINABS 2012/1: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11262
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.042
_diffrn_reflns_theta_max         32.763
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11262
_reflns_number_gt                8693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Saint V7.66A (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev937 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The crystal under investigation was found to be non-merohedrally 
twinned. The orientation matrices for the two components were 
identified using the program Cell_Now, with the two components 
being related by a 180 degree rotation around the reciprocal 
axis (1 0 0). The two components were integrated using Saint and 
corrected for absorption using twinabs.

The structure was solved using direct methods with only the 
non-overlapping reflections of component 1. The structure was 
refined using the hklf 5 routine with all reflections of component 
1 (including the overlapping ones), resulting in a BASF value of 
0.1680(8).

The Rint value given is for all reflections and is based on 
agreement between observed single and composite intensities 
and those calculated from refined unique intensities and twin 
fractions (TWINABS (Sheldrick, 2012)).

One of the [PF6]- anions was found to be disordered by a 
rotation about the central atom. A two-fold disorder model 
was used for refinement. The major and minor moieties were 
restrained to have similar geometries (SAME restraint of Shelxl). 
For the minor moiety, the P-F distances were restrained to be 
similar. The ADPs of the major and minor P atoms and of F8 and 
F8B were each constrained to be identical. Uij components of 
ADPs for disordered atoms closer to each other than 2.0 Å were 
restrained to be similar. Subject to these conditions the 
occupancy ratios refined to 0.646(6) to 0.354(6).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+1.5476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11262
_refine_ls_number_parameters     456
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38462(15) 0.3414(5) 0.65748(13) 0.0223(6) Uani 1 1 d . . . . .
C3 C 0.3418(2) 0.1443(6) 0.73501(15) 0.0332(8) Uani 1 1 d . . . . .
H3A H 0.341456 0.037121 0.763200 0.040 Uiso 1 1 calc R U . . .
H3B H 0.305948 0.247148 0.730037 0.040 Uiso 1 1 calc R U . . .
C5 C 0.45652(19) 0.5759(7) 0.73182(16) 0.0381(9) Uani 1 1 d . . . . .
H5A H 0.499492 0.540926 0.730437 0.057 Uiso 1 1 calc R U . . .
H5B H 0.463489 0.612799 0.771338 0.057 Uiso 1 1 calc R U . . .
H5C H 0.436494 0.695393 0.706333 0.057 Uiso 1 1 calc R U . . .
S5 S 0.40280(4) 0.21687(15) 0.49526(3) 0.02595(17) Uani 1 1 d . . . . .
C6 C 0.2881(2) -0.1467(6) 0.66504(16) 0.0336(8) Uani 1 1 d . . . . .
H6A H 0.251109 -0.127902 0.627406 0.050 Uiso 1 1 calc R U . . .
H6B H 0.270342 -0.172271 0.694288 0.050 Uiso 1 1 calc R U . . .
H6C H 0.315330 -0.267066 0.663456 0.050 Uiso 1 1 calc R U . . .
S6 S 0.32302(4) 0.63649(14) 0.47035(3) 0.02572(17) Uani 1 1 d . . . . .
C7 C 0.16988(15) 0.4179(5) 0.48748(13) 0.0208(6) Uani 1 1 d . . . . .
C8 C 0.17229(15) 0.2460(5) 0.44909(12) 0.0200(6) Uani 1 1 d . . . . .
C9 C 0.05449(17) 0.1984(6) 0.42386(16) 0.0306(7) Uani 1 1 d . . . . .
H9A H 0.051769 0.123262 0.457036 0.037 Uiso 1 1 calc R U . . .
H9B H 0.016135 0.153876 0.388639 0.037 Uiso 1 1 calc R U . . .
C10 C 0.05091(17) 0.4292(7) 0.43197(16) 0.0313(7) Uani 1 1 d . . . . .
H10A H 0.045720 0.503280 0.396085 0.038 Uiso 1 1 calc R U . . .
H10B H 0.011497 0.461850 0.440417 0.038 Uiso 1 1 calc R U . . .
C11 C 0.10754(18) 0.6836(6) 0.51317(16) 0.0316(7) Uani 1 1 d . . . . .
H11A H 0.136690 0.795612 0.510067 0.047 Uiso 1 1 calc R U . . .
H11B H 0.121957 0.642111 0.553586 0.047 Uiso 1 1 calc R U . . .
H11C H 0.061416 0.734634 0.498611 0.047 Uiso 1 1 calc R U . . .
C13 C 0.39415(15) 0.3580(5) 0.43604(13) 0.0230(6) Uani 1 1 d . . . . .
C12 C 0.11770(19) -0.0390(7) 0.38368(16) 0.0348(8) Uani 1 1 d . . . . .
H12A H 0.075153 -0.114281 0.371561 0.052 Uiso 1 1 calc R U . . .
H12B H 0.154265 -0.133184 0.406383 0.052 Uiso 1 1 calc R U . . .
H12C H 0.124330 0.008924 0.349625 0.052 Uiso 1 1 calc R U . . .
C15 C 0.35138(19) 0.5241(7) 0.32673(15) 0.0325(8) Uani 1 1 d . . . . .
H15A H 0.347112 0.622187 0.295143 0.039 Uiso 1 1 calc R U . . .
H15B H 0.320985 0.403742 0.310125 0.039 Uiso 1 1 calc R U . . .
C14 C 0.34983(16) 0.5444(5) 0.42126(13) 0.0219(6) Uani 1 1 d . . . . .
C17 C 0.4800(2) 0.1515(7) 0.42277(18) 0.0408(10) Uani 1 1 d . . . . .
H17A H 0.501239 0.143976 0.395374 0.061 Uiso 1 1 calc R U . . .
H17B H 0.459342 0.015769 0.423910 0.061 Uiso 1 1 calc R U . . .
H17C H 0.513701 0.184870 0.461165 0.061 Uiso 1 1 calc R U . . .
C16 C 0.42253(19) 0.4470(7) 0.35557(16) 0.0330(8) Uani 1 1 d . . . . .
H16A H 0.434415 0.365511 0.327782 0.040 Uiso 1 1 calc R U . . .
H16B H 0.453297 0.568387 0.368827 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2894(2) 0.8122(7) 0.35240(17) 0.0352(8) Uani 1 1 d . . . . .
H18A H 0.277988 0.842319 0.311648 0.053 Uiso 1 1 calc R U . . .
H18B H 0.311929 0.934311 0.375655 0.053 Uiso 1 1 calc R U . . .
H18C H 0.248508 0.782316 0.358123 0.053 Uiso 1 1 calc R U . . .
N1 N 0.32946(15) 0.0433(5) 0.67991(12) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.41205(14) 0.3952(5) 0.71301(12) 0.0276(6) Uani 1 1 d . . . . .
C2 C 0.34515(15) 0.1443(5) 0.64105(13) 0.0218(6) Uani 1 1 d . . . . .
N3 N 0.11137(13) 0.5027(5) 0.47928(11) 0.0234(5) Uani 1 1 d . . . . .
N4 N 0.11675(14) 0.1433(5) 0.41884(12) 0.0260(6) Uani 1 1 d . . . . .
C4 C 0.40807(19) 0.2542(7) 0.75725(14) 0.0326(8) Uani 1 1 d . . . . .
H4A H 0.413703 0.336223 0.792078 0.039 Uiso 1 1 calc R U . . .
H4B H 0.444436 0.149067 0.768009 0.039 Uiso 1 1 calc R U . . .
N5 N 0.33320(15) 0.6319(5) 0.36979(12) 0.0277(6) Uani 1 1 d . . . . .
N6 N 0.42923(14) 0.3139(5) 0.40482(13) 0.0288(6) Uani 1 1 d . . . . .
S1 S 0.39599(4) 0.48315(15) 0.60610(3) 0.02534(17) Uani 1 1 d . . . . .
S2 S 0.32216(4) 0.05560(14) 0.57301(3) 0.02567(17) Uani 1 1 d . . . . .
S3 S 0.24153(4) 0.50121(14) 0.53965(3) 0.02326(16) Uani 1 1 d . . . . .
S4 S 0.24584(4) 0.18573(14) 0.44617(3) 0.02410(16) Uani 1 1 d . . . . .
Fe1 Fe 0.32478(2) 0.34680(8) 0.52282(2) 0.01971(10) Uani 1 1 d . . . . .
P1 P 0.11270(4) 0.19266(16) 0.62690(4) 0.02787(19) Uani 1 1 d . . . . .
F1 F 0.17515(16) 0.1969(6) 0.61103(18) 0.0823(12) Uani 1 1 d . . . . .
F2 F 0.06470(15) 0.2214(5) 0.56056(10) 0.0537(7) Uani 1 1 d . . . . .
F3 F 0.11423(16) 0.4412(4) 0.63408(12) 0.0568(8) Uani 1 1 d . . . . .
F4 F 0.15872(15) 0.1646(5) 0.69346(12) 0.0599(8) Uani 1 1 d . . . . .
F5 F 0.10808(15) -0.0564(4) 0.62022(13) 0.0521(7) Uani 1 1 d . . . . .
F6 F 0.04811(13) 0.1875(5) 0.64182(12) 0.0495(7) Uani 1 1 d . . . . .
F7 F 0.11682(18) 0.7273(5) 0.27097(13) 0.0664(9) Uani 1 1 d D . . . .
P2 P 0.1031(3) 0.4759(10) 0.2645(2) 0.0404(5) Uani 0.646(6) 1 d D U P A 1
F8 F 0.0859(4) 0.2323(10) 0.2536(3) 0.0644(14) Uani 0.646(6) 1 d D U P A 1
F9 F 0.0260(2) 0.5256(9) 0.2235(3) 0.0716(16) Uani 0.646(6) 1 d D U P A 1
F10 F 0.0816(4) 0.4643(11) 0.3171(3) 0.088(2) Uani 0.646(6) 1 d D U P A 1
F11 F 0.1765(3) 0.4163(13) 0.3008(4) 0.102(3) Uani 0.646(6) 1 d D U P A 1
F12 F 0.1180(4) 0.4836(9) 0.2083(3) 0.0671(16) Uani 0.646(6) 1 d D U P A 1
P2B P 0.1079(5) 0.4854(18) 0.2730(4) 0.0404(5) Uani 0.354(6) 1 d D U P A 2
F8B F 0.0992(8) 0.2449(18) 0.2775(5) 0.0644(14) Uani 0.354(6) 1 d D U P A 2
F9B F 0.0403(5) 0.542(2) 0.2765(7) 0.090(3) Uani 0.354(6) 1 d D U P A 2
F10B F 0.1453(6) 0.5082(15) 0.3408(3) 0.069(3) Uani 0.354(6) 1 d D U P A 2
F11B F 0.1770(5) 0.458(2) 0.2694(6) 0.079(3) Uani 0.354(6) 1 d D U P A 2
F12B F 0.0741(7) 0.473(2) 0.2066(4) 0.092(4) Uani 0.354(6) 1 d D U 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
C1 N2 1.335(4) . ?
C1 C2 1.484(5) . ?
C1 S1 1.683(3) . ?
C3 N1 1.461(4) . ?
C3 C4 1.500(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 N2 1.457(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
S5 C13 1.694(3) . ?
S5 Fe1 2.2453(9) . ?
C6 N1 1.465(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S6 C14 1.680(3) . ?
S6 Fe1 2.2642(10) . ?
C7 N3 1.326(4) . ?
C7 C8 1.479(4) . ?
C7 S3 1.680(3) . ?
C8 N4 1.320(4) . ?
C8 S4 1.684(3) . ?
C9 N4 1.461(4) . ?
C9 C10 1.489(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N3 1.460(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.459(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 N6 1.335(4) . ?
C13 C14 1.481(5) . ?
C12 N4 1.468(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 N5 1.473(4) . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 N5 1.329(4) . ?
C17 N6 1.450(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 N6 1.467(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 N5 1.445(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 C2 1.332(4) . ?
N2 C4 1.466(5) . ?
C2 S2 1.689(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
S1 Fe1 2.2355(9) . ?
S2 Fe1 2.2612(10) . ?
S3 Fe1 2.2553(9) . ?
S4 Fe1 2.2614(9) . ?
P1 F1 1.572(3) . ?
P1 F3 1.590(3) . ?
P1 F4 1.591(3) . ?
P1 F5 1.592(3) . ?
P1 F2 1.596(3) . ?
P1 F6 1.603(2) . ?
F7 P2B 1.554(11) . ?
F7 P2 1.623(7) . ?
P2 F11 1.542(7) . ?
P2 F10 1.584(6) . ?
P2 F12 1.586(6) . ?
P2 F8 1.593(7) . ?
P2 F9 1.619(7) . ?
P2B F12B 1.545(10) . ?
P2B F8B 1.551(11) . ?
P2B F9B 1.558(11) . ?
P2B F11B 1.560(11) . ?
P2B F10B 1.588(10) . ?

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
N2 C1 C2 118.5(3) . . ?
N2 C1 S1 122.4(3) . . ?
C2 C1 S1 119.0(2) . . ?
N1 C3 C4 110.1(3) . . ?
N1 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 S5 Fe1 104.63(11) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 S6 Fe1 102.89(12) . . ?
N3 C7 C8 119.0(3) . . ?
N3 C7 S3 122.1(3) . . ?
C8 C7 S3 118.9(2) . . ?
N4 C8 C7 118.7(3) . . ?
N4 C8 S4 122.3(2) . . ?
C7 C8 S4 119.0(2) . . ?
N4 C9 C10 110.6(3) . . ?
N4 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 C9 110.4(3) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N6 C13 C14 119.4(3) . . ?
N6 C13 S5 121.9(3) . . ?
C14 C13 S5 118.5(2) . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C15 C16 108.9(3) . . ?
N5 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N5 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C14 C13 118.5(3) . . ?
N5 C14 S6 122.9(3) . . ?
C13 C14 S6 118.6(2) . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C16 C15 109.3(3) . . ?
N6 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N6 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 N1 C3 119.5(3) . . ?
C2 N1 C6 121.5(3) . . ?
C3 N1 C6 117.9(3) . . ?
C1 N2 C5 120.4(3) . . ?
C1 N2 C4 120.7(3) . . ?
C5 N2 C4 118.0(3) . . ?
N1 C2 C1 119.6(3) . . ?
N1 C2 S2 122.4(3) . . ?
C1 C2 S2 118.0(2) . . ?
C7 N3 C11 120.6(3) . . ?
C7 N3 C10 119.8(3) . . ?
C11 N3 C10 119.3(3) . . ?
C8 N4 C9 120.2(3) . . ?
C8 N4 C12 120.6(3) . . ?
C9 N4 C12 118.9(3) . . ?
N2 C4 C3 110.0(3) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C14 N5 C18 121.2(3) . . ?
C14 N5 C15 119.0(3) . . ?
C18 N5 C15 119.1(3) . . ?
C13 N6 C17 120.9(3) . . ?
C13 N6 C16 119.9(3) . . ?
C17 N6 C16 118.8(3) . . ?
C1 S1 Fe1 105.08(12) . . ?
C2 S2 Fe1 103.72(12) . . ?
C7 S3 Fe1 106.38(11) . . ?
C8 S4 Fe1 105.80(11) . . ?
S1 Fe1 S5 96.24(3) . . ?
S1 Fe1 S3 87.78(3) . . ?
S5 Fe1 S3 172.52(4) . . ?
S1 Fe1 S2 87.22(3) . . ?
S5 Fe1 S2 93.89(4) . . ?
S3 Fe1 S2 92.60(4) . . ?
S1 Fe1 S4 171.78(4) . . ?
S5 Fe1 S4 88.80(3) . . ?
S3 Fe1 S4 87.95(3) . . ?
S2 Fe1 S4 85.96(4) . . ?
S1 Fe1 S6 94.62(4) . . ?
S5 Fe1 S6 87.27(3) . . ?
S3 Fe1 S6 86.12(3) . . ?
S2 Fe1 S6 177.71(4) . . ?
S4 Fe1 S6 92.09(4) . . ?
F1 P1 F3 91.8(2) . . ?
F1 P1 F4 91.7(2) . . ?
F3 P1 F4 90.85(17) . . ?
F1 P1 F5 90.83(19) . . ?
F3 P1 F5 177.35(17) . . ?
F4 P1 F5 89.28(17) . . ?
F1 P1 F2 89.97(19) . . ?
F3 P1 F2 88.93(16) . . ?
F4 P1 F2 178.35(18) . . ?
F5 P1 F2 90.87(17) . . ?
F1 P1 F6 178.9(2) . . ?
F3 P1 F6 88.47(17) . . ?
F4 P1 F6 89.38(17) . . ?
F5 P1 F6 88.88(16) . . ?
F2 P1 F6 88.98(15) . . ?
F11 P2 F10 94.3(6) . . ?
F11 P2 F12 90.3(5) . . ?
F10 P2 F12 174.9(6) . . ?
F11 P2 F8 88.9(5) . . ?
F10 P2 F8 88.3(4) . . ?
F12 P2 F8 89.6(4) . . ?
F11 P2 F9 176.1(6) . . ?
F10 P2 F9 88.0(5) . . ?
F12 P2 F9 87.3(4) . . ?
F8 P2 F9 88.0(4) . . ?
F11 P2 F7 94.4(5) . . ?
F10 P2 F7 93.8(4) . . ?
F12 P2 F7 88.0(4) . . ?
F8 P2 F7 175.9(4) . . ?
F9 P2 F7 88.6(4) . . ?
F12B P2B F8B 90.7(8) . . ?
F12B P2B F7 91.4(7) . . ?
F8B P2B F7 177.7(8) . . ?
F12B P2B F9B 91.4(9) . . ?
F8B P2B F9B 94.3(9) . . ?
F7 P2B F9B 84.7(7) . . ?
F12B P2B F11B 89.0(9) . . ?
F8B P2B F11B 92.5(9) . . ?
F7 P2B F11B 88.5(8) . . ?
F9B P2B F11B 173.2(11) . . ?
F12B P2B F10B 176.8(10) . . ?
F8B P2B F10B 92.0(8) . . ?
F7 P2B F10B 85.9(6) . . ?
F9B P2B F10B 90.2(8) . . ?
F11B P2B F10B 89.1(8) . . ?

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
N3 C7 C8 N4 -18.4(4) . . . . ?
S3 C7 C8 N4 162.3(3) . . . . ?
N3 C7 C8 S4 162.5(2) . . . . ?
S3 C7 C8 S4 -16.9(3) . . . . ?
N4 C9 C10 N3 -51.8(4) . . . . ?
Fe1 S5 C13 N6 -174.8(3) . . . . ?
Fe1 S5 C13 C14 9.5(3) . . . . ?
N6 C13 C14 N5 16.5(5) . . . . ?
S5 C13 C14 N5 -167.7(3) . . . . ?
N6 C13 C14 S6 -163.2(3) . . . . ?
S5 C13 C14 S6 12.5(4) . . . . ?
Fe1 S6 C14 N5 153.2(3) . . . . ?
Fe1 S6 C14 C13 -27.1(3) . . . . ?
N5 C15 C16 N6 55.5(4) . . . . ?
C4 C3 N1 C2 -41.4(5) . . . . ?
C4 C3 N1 C6 150.6(3) . . . . ?
C2 C1 N2 C5 174.0(3) . . . . ?
S1 C1 N2 C5 -3.3(5) . . . . ?
C2 C1 N2 C4 5.1(5) . . . . ?
S1 C1 N2 C4 -172.2(3) . . . . ?
C3 N1 C2 C1 9.8(5) . . . . ?
C6 N1 C2 C1 177.3(3) . . . . ?
C3 N1 C2 S2 -170.6(3) . . . . ?
C6 N1 C2 S2 -3.1(5) . . . . ?
N2 C1 C2 N1 10.1(4) . . . . ?
S1 C1 C2 N1 -172.5(3) . . . . ?
N2 C1 C2 S2 -169.5(2) . . . . ?
S1 C1 C2 S2 7.9(4) . . . . ?
C8 C7 N3 C11 -175.0(3) . . . . ?
S3 C7 N3 C11 4.4(4) . . . . ?
C8 C7 N3 C10 -1.5(5) . . . . ?
S3 C7 N3 C10 177.8(3) . . . . ?
C9 C10 N3 C7 36.5(4) . . . . ?
C9 C10 N3 C11 -149.9(3) . . . . ?
C7 C8 N4 C9 -0.5(5) . . . . ?
S4 C8 N4 C9 178.6(3) . . . . ?
C7 C8 N4 C12 -175.2(3) . . . . ?
S4 C8 N4 C12 3.9(5) . . . . ?
C10 C9 N4 C8 35.6(4) . . . . ?
C10 C9 N4 C12 -149.6(3) . . . . ?
C1 N2 C4 C3 -36.6(5) . . . . ?
C5 N2 C4 C3 154.3(3) . . . . ?
N1 C3 C4 N2 52.6(4) . . . . ?
C13 C14 N5 C18 179.1(3) . . . . ?
S6 C14 N5 C18 -1.1(5) . . . . ?
C13 C14 N5 C15 8.5(5) . . . . ?
S6 C14 N5 C15 -171.7(3) . . . . ?
C16 C15 N5 C14 -44.4(5) . . . . ?
C16 C15 N5 C18 144.8(4) . . . . ?
C14 C13 N6 C17 171.2(3) . . . . ?
S5 C13 N6 C17 -4.4(5) . . . . ?
C14 C13 N6 C16 -1.3(5) . . . . ?
S5 C13 N6 C16 -176.9(3) . . . . ?
C15 C16 N6 C13 -34.8(5) . . . . ?
C15 C16 N6 C17 152.5(4) . . . . ?
N2 C1 S1 Fe1 -170.6(2) . . . . ?
C2 C1 S1 Fe1 12.1(3) . . . . ?
N1 C2 S2 Fe1 157.4(3) . . . . ?
C1 C2 S2 Fe1 -23.1(3) . . . . ?
N3 C7 S3 Fe1 -169.6(2) . . . . ?
C8 C7 S3 Fe1 9.8(3) . . . . ?
N4 C8 S4 Fe1 -164.8(2) . . . . ?
C7 C8 S4 Fe1 14.3(3) . . . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.127

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trans_communic_acid
_database_code_depnum_ccdc_archive 'CCDC 1983658'
loop_
_audit_author_name
_audit_author_address
'Simon Hernandez-Ortega'
;UNIVERSIDAD NACIONAL AUTONOMA DE MEXICO
Mexico
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'trans communic acid'
_chemical_name_common            'trans communic acid'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H30 O2'
_chemical_formula_sum            'C20 H30 O2'
_chemical_formula_weight         302.44

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.2270(5)
_cell_length_b                   11.9270(5)
_cell_length_c                   27.9572(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3743.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      68.24

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus X-ray source'
_diffrn_measurement_device_type  
'Bruker D8 Venture κ-geometry diffractometer 208039-01'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            27625
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.161
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6852
_reflns_number_gt                6023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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. 
;

_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+0.3505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2230 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.1(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         6852
_refine_ls_number_parameters     409
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.1511(2) 0.3884(2) 0.26477(8) 0.0980(7) Uani 1 1 d . . . . .
O2 O 0.1999(2) 0.5152(3) 0.31814(9) 0.1037(8) Uani 1 1 d D . . . .
H2 H 0.256(3) 0.527(4) 0.2979(13) 0.124 Uiso 1 1 d D U . . .
C1 C -0.0119(3) 0.2000(3) 0.36943(11) 0.0816(8) Uani 1 1 d . . . . .
H1A H 0.022220 0.126628 0.375404 0.098 Uiso 1 1 calc R U . . .
H1B H -0.091909 0.200236 0.382498 0.098 Uiso 1 1 calc R U . . .
C2 C -0.0193(3) 0.2182(3) 0.31594(11) 0.0866(9) Uani 1 1 d . . . . .
H2A H -0.072395 0.162894 0.302084 0.104 Uiso 1 1 calc R U . . .
H2B H 0.058995 0.207759 0.301930 0.104 Uiso 1 1 calc R U . . .
C3 C -0.0642(3) 0.3346(3) 0.30403(11) 0.0855(9) Uani 1 1 d . . . . .
H3A H -0.146237 0.341074 0.314592 0.103 Uiso 1 1 calc R U . . .
H3B H -0.063263 0.344170 0.269577 0.103 Uiso 1 1 calc R U . . .
C4 C 0.0086(2) 0.4289(3) 0.32685(10) 0.0726(7) Uani 1 1 d . . . . .
C5 C 0.0180(2) 0.4069(2) 0.38203(9) 0.0676(6) Uani 1 1 d . . . . .
H5 H -0.064725 0.408738 0.393222 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0794(3) 0.4989(3) 0.41052(11) 0.0825(8) Uani 1 1 d . . . . .
H6A H 0.045890 0.570997 0.401815 0.099 Uiso 1 1 calc R U . . .
H6B H 0.163548 0.499960 0.402601 0.099 Uiso 1 1 calc R U . . .
C7 C 0.0647(3) 0.4805(3) 0.46434(11) 0.0889(9) Uani 1 1 d . . . . .
H7A H 0.110652 0.536319 0.481571 0.107 Uiso 1 1 calc R U . . .
H7B H -0.018391 0.489792 0.472986 0.107 Uiso 1 1 calc R U . . .
C8 C 0.1054(3) 0.3663(3) 0.47845(10) 0.0812(8) Uani 1 1 d . . . . .
C9 C 0.0435(3) 0.2733(3) 0.45141(10) 0.0726(7) Uani 1 1 d . . . . .
H9 H -0.041971 0.283893 0.456992 0.087 Uiso 1 1 calc R U . . .
C10 C 0.0627(2) 0.2885(2) 0.39597(9) 0.0664(6) Uani 1 1 d . . . . .
C11 C 0.0729(4) 0.1553(3) 0.46960(13) 0.0979(10) Uani 1 1 d . . . . .
H11A H 0.035321 0.100887 0.448712 0.117 Uiso 1 1 calc R U . . .
H11B H 0.158330 0.144093 0.467622 0.117 Uiso 1 1 calc R U . . .
C12 C 0.0334(4) 0.1336(3) 0.52004(13) 0.0952(10) Uani 1 1 d . . . . .
H12 H -0.032649 0.173626 0.530542 0.114 Uiso 1 1 calc R U . . .
C13 C 0.0816(3) 0.0645(3) 0.55098(13) 0.0956(10) Uani 1 1 d . . . . .
C14 C 0.0301(5) 0.0519(4) 0.59853(15) 0.1205(15) Uani 1 1 d . . . . .
H14 H -0.035988 0.095975 0.605544 0.145 Uiso 1 1 calc R U . . .
C15 C 0.0679(7) -0.0156(7) 0.6326(2) 0.178(3) Uani 1 1 d . . . . .
H15A H 0.133708 -0.061372 0.627281 0.213 Uiso 1 1 calc R U . . .
H15B H 0.028817 -0.017626 0.661881 0.213 Uiso 1 1 calc R U . . .
C16 C 0.1859(6) -0.0066(6) 0.5387(2) 0.171(3) Uani 1 1 d . . . . .
H16A H 0.166228 -0.084004 0.543823 0.256 Uiso 1 1 calc R U . . .
H16B H 0.252131 0.013604 0.558664 0.256 Uiso 1 1 calc R U . . .
H16C H 0.206750 0.004683 0.505770 0.256 Uiso 1 1 calc R U . . .
C17 C 0.1912(4) 0.3517(4) 0.51008(13) 0.1084(12) Uani 1 1 d . . . . .
H17A H 0.227668 0.413559 0.524089 0.130 Uiso 1 1 calc R U . . .
H17B H 0.215176 0.279687 0.518366 0.130 Uiso 1 1 calc R U . . .
C20 C 0.1960(3) 0.2724(3) 0.38445(11) 0.0784(8) Uani 1 1 d . . . . .
H20A H 0.221431 0.200066 0.395549 0.118 Uiso 1 1 calc R U . . .
H20B H 0.241565 0.329689 0.400124 0.118 Uiso 1 1 calc R U . . .
H20C H 0.207826 0.277313 0.350511 0.118 Uiso 1 1 calc R U . . .
C19 C 0.1280(3) 0.4415(3) 0.30119(10) 0.0741(7) Uani 1 1 d . . . . .
C18 C -0.0559(4) 0.5412(3) 0.31763(15) 0.1023(11) Uani 1 1 d . . . . .
H18A H -0.008874 0.601687 0.330189 0.153 Uiso 1 1 calc R U . . .
H18B H -0.132150 0.540344 0.333135 0.153 Uiso 1 1 calc R U . . .
H18C H -0.066602 0.551440 0.283850 0.153 Uiso 1 1 calc R U . . .
O3 O 0.6117(2) 1.0602(2) 0.23713(8) 0.1027(8) Uani 1 1 d . . . . .
O4 O 0.6757(2) 0.9506(3) 0.29494(8) 0.1039(8) Uani 1 1 d D . . . .
H4 H 0.724(4) 0.924(4) 0.2742(15) 0.156 Uiso 1 1 d D U . . .
C21 C 0.2743(2) 1.0279(2) 0.30105(10) 0.0691(6) Uani 1 1 d . . . . .
H21A H 0.215220 0.984755 0.283673 0.083 Uiso 1 1 calc R U . . .
H21B H 0.232383 1.075169 0.323688 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3404(3) 1.1019(3) 0.26601(12) 0.0862(9) Uani 1 1 d . . . . .
H22A H 0.372985 1.056090 0.240513 0.103 Uiso 1 1 calc R U . . .
H22B H 0.285193 1.154959 0.251859 0.103 Uiso 1 1 calc R U . . .
C23 C 0.4402(3) 1.1652(3) 0.29020(13) 0.0906(10) Uani 1 1 d . . . . .
H23A H 0.406227 1.216568 0.313380 0.109 Uiso 1 1 calc R U . . .
H23B H 0.481912 1.209486 0.266405 0.109 Uiso 1 1 calc R U . . .
C24 C 0.5300(3) 1.0892(2) 0.31562(10) 0.0729(7) Uani 1 1 d . . . . .
C25 C 0.4603(2) 1.0123(2) 0.35112(8) 0.0614(6) Uani 1 1 d . . . . .
H25 H 0.422214 1.065049 0.373217 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5377(2) 0.9388(3) 0.38352(10) 0.0786(8) Uani 1 1 d . . . . .
H26A H 0.574602 0.880121 0.364615 0.094 Uiso 1 1 calc R U . . .
H26B H 0.600556 0.984023 0.397480 0.094 Uiso 1 1 calc R U . . .
C27 C 0.4634(3) 0.8861(4) 0.42333(10) 0.0856(9) Uani 1 1 d . . . . .
H27A H 0.512559 0.835573 0.442014 0.103 Uiso 1 1 calc R U . . .
H27B H 0.433633 0.944233 0.444441 0.103 Uiso 1 1 calc R U . . .
C28 C 0.3613(3) 0.8230(3) 0.40219(10) 0.0718(7) Uani 1 1 d . . . . .
C29 C 0.2819(2) 0.8960(2) 0.37170(8) 0.0595(6) Uani 1 1 d . . . . .
H29 H 0.260141 0.959842 0.391931 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3543(2) 0.9467(2) 0.32888(8) 0.0546(5) Uani 1 1 d . . . . .
C31 C 0.1642(3) 0.8394(3) 0.35819(11) 0.0805(8) Uani 1 1 d . . . . .
H31A H 0.122669 0.885505 0.334995 0.097 Uiso 1 1 calc R U . . .
H31B H 0.180736 0.767495 0.343371 0.097 Uiso 1 1 calc R U . . .
C32 C 0.0864(3) 0.8220(3) 0.40054(11) 0.0802(8) Uani 1 1 d . . . . .
H32 H 0.125547 0.802522 0.428661 0.096 Uiso 1 1 calc R U . . .
C33 C -0.0317(3) 0.8303(3) 0.40382(11) 0.0757(7) Uani 1 1 d . . . . .
C34 C -0.0895(3) 0.8102(4) 0.44928(14) 0.0964(10) Uani 1 1 d . . . . .
H34 H -0.039170 0.796662 0.475071 0.116 Uiso 1 1 calc R U . . .
C35 C -0.2045(4) 0.8086(5) 0.45873(19) 0.1279(16) Uani 1 1 d . . . . .
H35A H -0.259324 0.821585 0.434422 0.154 Uiso 1 1 calc R U . . .
H35B H -0.230756 0.794585 0.489698 0.154 Uiso 1 1 calc R U . . .
C36 C -0.1073(3) 0.8567(5) 0.36182(16) 0.1178(15) Uani 1 1 d . . . . .
H36A H -0.058115 0.863572 0.333879 0.177 Uiso 1 1 calc R U . . .
H36B H -0.148605 0.925967 0.367274 0.177 Uiso 1 1 calc R U . . .
H36C H -0.164079 0.797528 0.357110 0.177 Uiso 1 1 calc R U . . .
C37 C 0.3493(4) 0.7139(3) 0.40827(16) 0.1053(12) Uani 1 1 d . . . . .
H37A H 0.405255 0.674388 0.426106 0.126 Uiso 1 1 calc R U . . .
H37B H 0.284942 0.676502 0.394728 0.126 Uiso 1 1 calc R U . . .
C38 C 0.6192(4) 1.1631(4) 0.34385(16) 0.1141(14) Uani 1 1 d . . . . .
H38A H 0.684135 1.117629 0.354941 0.171 Uiso 1 1 calc R U . . .
H38B H 0.579469 1.196353 0.370742 0.171 Uiso 1 1 calc R U . . .
H38C H 0.649281 1.221142 0.323345 0.171 Uiso 1 1 calc R U . . .
C39 C 0.6081(2) 1.0292(3) 0.27909(10) 0.0727(7) Uani 1 1 d . . . . .
C40 C 0.3954(3) 0.8526(2) 0.29540(9) 0.0716(7) Uani 1 1 d . . . . .
H40A H 0.327374 0.811489 0.284214 0.107 Uiso 1 1 calc R U . . .
H40B H 0.447721 0.802933 0.312415 0.107 Uiso 1 1 calc R U . . .
H40C H 0.436908 0.884335 0.268604 0.107 Uiso 1 1 calc R U . . .


_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
O1 C19 1.227(3) . ?
O2 C19 1.284(4) . ?
O2 H2 0.859(14) . ?
C1 C2 1.513(5) . ?
C1 C10 1.538(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.515(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.530(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C19 1.528(4) . ?
C4 C18 1.544(5) . ?
C4 C5 1.568(4) . ?
C5 C6 1.521(4) . ?
C5 C10 1.550(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.529(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.490(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C17 1.319(5) . ?
C8 C9 1.511(5) . ?
C9 C11 1.532(5) . ?
C9 C10 1.575(4) . ?
C9 H9 0.9800 . ?
C10 C20 1.542(4) . ?
C11 C12 1.501(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.311(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.457(6) . ?
C13 C16 1.487(8) . ?
C14 C15 1.317(7) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9300 . ?
C17 H17B 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O3 C39 1.231(3) . ?
O4 C39 1.285(4) . ?
O4 H4 0.858(14) . ?
C21 C22 1.514(4) . ?
C21 C30 1.532(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.510(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.531(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C39 1.524(4) . ?
C24 C38 1.550(5) . ?
C24 C25 1.562(4) . ?
C25 C26 1.531(4) . ?
C25 C30 1.553(3) . ?
C25 H25 0.9800 . ?
C26 C27 1.527(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.492(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C37 1.319(5) . ?
C28 C29 1.509(4) . ?
C29 C31 1.531(4) . ?
C29 C30 1.569(3) . ?
C29 H29 0.9800 . ?
C30 C40 1.533(3) . ?
C31 C32 1.486(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.332(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.447(5) . ?
C33 C36 1.483(5) . ?
C34 C35 1.318(5) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9300 . ?
C35 H35B 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9300 . ?
C37 H37B 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C19 O2 H2 109(3) . . ?
C2 C1 C10 114.1(3) . . ?
C2 C1 H1A 108.7 . . ?
C10 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C10 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 111.5(3) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 113.8(3) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C19 C4 C3 110.2(2) . . ?
C19 C4 C18 104.3(3) . . ?
C3 C4 C18 108.5(3) . . ?
C19 C4 C5 114.8(2) . . ?
C3 C4 C5 108.9(2) . . ?
C18 C4 C5 109.9(3) . . ?
C6 C5 C10 112.2(2) . . ?
C6 C5 C4 115.2(2) . . ?
C10 C5 C4 114.9(2) . . ?
C6 C5 H5 104.3 . . ?
C10 C5 H5 104.3 . . ?
C4 C5 H5 104.3 . . ?
C5 C6 C7 111.3(3) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 111.0(2) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C17 C8 C7 121.4(4) . . ?
C17 C8 C9 125.1(4) . . ?
C7 C8 C9 113.4(3) . . ?
C8 C9 C11 114.1(3) . . ?
C8 C9 C10 110.2(2) . . ?
C11 C9 C10 113.7(2) . . ?
C8 C9 H9 106.0 . . ?
C11 C9 H9 106.0 . . ?
C10 C9 H9 106.0 . . ?
C1 C10 C20 110.0(2) . . ?
C1 C10 C5 109.1(2) . . ?
C20 C10 C5 112.1(2) . . ?
C1 C10 C9 108.7(2) . . ?
C20 C10 C9 108.9(2) . . ?
C5 C10 C9 107.9(2) . . ?
C12 C11 C9 114.0(3) . . ?
C12 C11 H11A 108.7 . . ?
C9 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 127.4(4) . . ?
C13 C12 H12 116.3 . . ?
C11 C12 H12 116.3 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 C16 122.1(4) . . ?
C14 C13 C16 117.6(4) . . ?
C15 C14 C13 126.5(6) . . ?
C15 C14 H14 116.8 . . ?
C13 C14 H14 116.8 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 120.0 . . ?
C8 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C19 O2 121.8(3) . . ?
O1 C19 C4 121.6(3) . . ?
O2 C19 C4 116.5(2) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 O4 H4 115(4) . . ?
C22 C21 C30 114.2(2) . . ?
C22 C21 H21A 108.7 . . ?
C30 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C30 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 111.4(3) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.6(3) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C39 C24 C23 110.2(3) . . ?
C39 C24 C38 103.7(2) . . ?
C23 C24 C38 108.9(3) . . ?
C39 C24 C25 116.0(2) . . ?
C23 C24 C25 108.2(2) . . ?
C38 C24 C25 109.5(3) . . ?
C26 C25 C30 112.6(2) . . ?
C26 C25 C24 115.3(2) . . ?
C30 C25 C24 115.2(2) . . ?
C26 C25 H25 104.0 . . ?
C30 C25 H25 104.0 . . ?
C24 C25 H25 104.0 . . ?
C27 C26 C25 110.9(2) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 109.8(2) . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C37 C28 C27 121.6(3) . . ?
C37 C28 C29 125.5(3) . . ?
C27 C28 C29 112.7(3) . . ?
C28 C29 C31 113.3(2) . . ?
C28 C29 C30 110.3(2) . . ?
C31 C29 C30 115.4(2) . . ?
C28 C29 H29 105.6 . . ?
C31 C29 H29 105.6 . . ?
C30 C29 H29 105.6 . . ?
C21 C30 C40 109.2(2) . . ?
C21 C30 C25 109.5(2) . . ?
C40 C30 C25 112.5(2) . . ?
C21 C30 C29 109.12(19) . . ?
C40 C30 C29 109.8(2) . . ?
C25 C30 C29 106.59(18) . . ?
C32 C31 C29 111.9(2) . . ?
C32 C31 H31A 109.2 . . ?
C29 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C29 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 129.0(3) . . ?
C33 C32 H32 115.5 . . ?
C31 C32 H32 115.5 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 C36 122.1(3) . . ?
C34 C33 C36 118.3(3) . . ?
C35 C34 C33 128.2(4) . . ?
C35 C34 H34 115.9 . . ?
C33 C34 H34 115.9 . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 H37A 120.0 . . ?
C28 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C24 C38 H38A 109.5 . . ?
C24 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C24 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 O4 121.9(3) . . ?
O3 C39 C24 121.1(3) . . ?
O4 C39 C24 116.8(3) . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C10 C1 C2 C3 -54.7(4) . . . . ?
C1 C2 C3 C4 55.3(4) . . . . ?
C2 C3 C4 C19 73.9(3) . . . . ?
C2 C3 C4 C18 -172.5(3) . . . . ?
C2 C3 C4 C5 -52.9(3) . . . . ?
C19 C4 C5 C6 60.7(3) . . . . ?
C3 C4 C5 C6 -175.2(3) . . . . ?
C18 C4 C5 C6 -56.4(3) . . . . ?
C19 C4 C5 C10 -72.1(3) . . . . ?
C3 C4 C5 C10 52.0(3) . . . . ?
C18 C4 C5 C10 170.7(2) . . . . ?
C10 C5 C6 C7 -56.2(3) . . . . ?
C4 C5 C6 C7 169.8(3) . . . . ?
C5 C6 C7 C8 54.0(4) . . . . ?
C6 C7 C8 C17 121.2(4) . . . . ?
C6 C7 C8 C9 -55.9(4) . . . . ?
C17 C8 C9 C11 10.0(4) . . . . ?
C7 C8 C9 C11 -173.0(3) . . . . ?
C17 C8 C9 C10 -119.3(3) . . . . ?
C7 C8 C9 C10 57.7(3) . . . . ?
C2 C1 C10 C20 -71.3(4) . . . . ?
C2 C1 C10 C5 52.0(3) . . . . ?
C2 C1 C10 C9 169.5(3) . . . . ?
C6 C5 C10 C1 174.4(2) . . . . ?
C4 C5 C10 C1 -51.4(3) . . . . ?
C6 C5 C10 C20 -63.5(3) . . . . ?
C4 C5 C10 C20 70.7(3) . . . . ?
C6 C5 C10 C9 56.4(3) . . . . ?
C4 C5 C10 C9 -169.4(2) . . . . ?
C8 C9 C10 C1 -174.2(3) . . . . ?
C11 C9 C10 C1 56.3(4) . . . . ?
C8 C9 C10 C20 65.9(3) . . . . ?
C11 C9 C10 C20 -63.6(4) . . . . ?
C8 C9 C10 C5 -56.0(3) . . . . ?
C11 C9 C10 C5 174.5(3) . . . . ?
C8 C9 C11 C12 63.4(4) . . . . ?
C10 C9 C11 C12 -169.1(3) . . . . ?
C9 C11 C12 C13 -151.5(4) . . . . ?
C11 C12 C13 C14 -178.8(4) . . . . ?
C11 C12 C13 C16 -1.4(7) . . . . ?
C12 C13 C14 C15 178.6(5) . . . . ?
C16 C13 C14 C15 1.1(8) . . . . ?
C3 C4 C19 O1 6.5(4) . . . . ?
C18 C4 C19 O1 -109.8(4) . . . . ?
C5 C4 C19 O1 129.9(3) . . . . ?
C3 C4 C19 O2 -177.3(3) . . . . ?
C18 C4 C19 O2 66.3(4) . . . . ?
C5 C4 C19 O2 -54.0(4) . . . . ?
C30 C21 C22 C23 -54.2(3) . . . . ?
C21 C22 C23 C24 56.6(3) . . . . ?
C22 C23 C24 C39 73.4(3) . . . . ?
C22 C23 C24 C38 -173.5(3) . . . . ?
C22 C23 C24 C25 -54.5(3) . . . . ?
C39 C24 C25 C26 61.6(3) . . . . ?
C23 C24 C25 C26 -173.9(3) . . . . ?
C38 C24 C25 C26 -55.3(3) . . . . ?
C39 C24 C25 C30 -72.1(3) . . . . ?
C23 C24 C25 C30 52.4(3) . . . . ?
C38 C24 C25 C30 171.0(3) . . . . ?
C30 C25 C26 C27 -56.9(3) . . . . ?
C24 C25 C26 C27 168.2(2) . . . . ?
C25 C26 C27 C28 55.1(4) . . . . ?
C26 C27 C28 C37 118.2(4) . . . . ?
C26 C27 C28 C29 -58.2(3) . . . . ?
C37 C28 C29 C31 15.5(4) . . . . ?
C27 C28 C29 C31 -168.3(2) . . . . ?
C37 C28 C29 C30 -115.6(3) . . . . ?
C27 C28 C29 C30 60.6(3) . . . . ?
C22 C21 C30 C40 -73.1(3) . . . . ?
C22 C21 C30 C25 50.5(3) . . . . ?
C22 C21 C30 C29 166.8(2) . . . . ?
C26 C25 C30 C21 174.5(2) . . . . ?
C24 C25 C30 C21 -50.6(3) . . . . ?
C26 C25 C30 C40 -63.9(3) . . . . ?
C24 C25 C30 C40 71.1(3) . . . . ?
C26 C25 C30 C29 56.6(3) . . . . ?
C24 C25 C30 C29 -168.5(2) . . . . ?
C28 C29 C30 C21 -175.3(2) . . . . ?
C31 C29 C30 C21 54.7(3) . . . . ?
C28 C29 C30 C40 65.0(3) . . . . ?
C31 C29 C30 C40 -65.0(3) . . . . ?
C28 C29 C30 C25 -57.1(3) . . . . ?
C31 C29 C30 C25 172.9(2) . . . . ?
C28 C29 C31 C32 67.2(3) . . . . ?
C30 C29 C31 C32 -164.3(3) . . . . ?
C29 C31 C32 C33 142.8(4) . . . . ?
C31 C32 C33 C34 -179.6(3) . . . . ?
C31 C32 C33 C36 2.2(6) . . . . ?
C32 C33 C34 C35 -176.0(5) . . . . ?
C36 C33 C34 C35 2.3(7) . . . . ?
C23 C24 C39 O3 14.6(4) . . . . ?
C38 C24 C39 O3 -101.8(4) . . . . ?
C25 C24 C39 O3 138.0(3) . . . . ?
C23 C24 C39 O4 -170.2(3) . . . . ?
C38 C24 C39 O4 73.3(4) . . . . ?
C25 C24 C39 O4 -46.8(4) . . . . ?

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
_geom_hbond_publ_flag
O2 H2 O3 0.859(14) 1.822(16) 2.674(3) 171(4) 3_645 yes
O4 H4 O1 0.858(14) 1.822(18) 2.667(3) 168(6) 3_655 yes

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.031

